# Electronic Supplementary Material (ESI) for Energy & Environmental Science.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# 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 
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data_sa3116
_database_code_depnum_ccdc_archive 'CCDC 1444239'
_audit_update_record             
;
2015-12-25 deposited with the CCDC.
2016-05-04 downloaded from the CCDC.
;
_audit_creation_date             2013-12-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        'compound 2'
_chemical_formula_moiety         '3.5(C S2), C99 H38 O4'
_chemical_formula_sum            'C102.5 H38 O4 S7'
_chemical_formula_weight         1557.75
_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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.422(4)
_cell_length_b                   16.732(6)
_cell_length_c                   18.496(6)
_cell_angle_alpha                106.880(5)
_cell_angle_beta                 94.237(3)
_cell_angle_gamma                108.521(3)
_cell_volume                     3429.3(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11172
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4810
_cell_measurement_theta_min      1.9259
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.295
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             1594
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_unetI/netI     0.0752
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25233
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.200
_diffrn_reflns_theta_min         2.491
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_number_total             15356
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.0207
_diffrn_orient_matrix_UB_12      -0.0558
_diffrn_orient_matrix_UB_13      0.0626
_diffrn_orient_matrix_UB_21      -0.0017
_diffrn_orient_matrix_UB_22      0.0305
_diffrn_orient_matrix_UB_23      0.0594
_diffrn_orient_matrix_UB_31      -0.0539
_diffrn_orient_matrix_UB_32      0.0165
_diffrn_orient_matrix_UB_33      0.0114
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           30.0000
_diffrn_source_power             1.5000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9709
_reflns_number_total             12215
_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       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
'XS (Sheldrick, 2008)'
;
_refine_diff_density_max         0.902
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1030
_refine_ls_number_reflns         12215
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1248
_refine_ls_R_factor_gt           0.1046
_refine_ls_restrained_S_all      1.141
_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)+(0.1405P)²+7.1924P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2790
_refine_ls_wR_factor_ref         0.2971
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C6 \\sim C8 \\sim C7: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04
Uanis(C7) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C8) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C16(H16), C23(H23), C32(H32), C45(H45)
3.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C19(H19), C20(H20), C21(H21), C25(H25), C26(H26), C27(H27),
 C28(H28), C34(H34), C35(H35), C36(H36), C37(H37), C40(H40), C41(H41), C42(H42),
  C43(H43)
3.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C)
;
_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
S7 S 0.5832(3) 0.5851(3) 0.0607(2) 0.1110(11) Uani 1 1 d . . . . .
C103 C 0.5000 0.5000 0.0000 0.068(3) Uani 1 2 d S T P . .
S5 S 0.5554(2) 0.82105(16) 0.29454(17) 0.0885(8) Uani 1 1 d . . . . .
S6 S 0.4946(2) 0.98489(16) 0.29538(16) 0.0832(7) Uani 1 1 d . . . . .
C102 C 0.5252(6) 0.9028(5) 0.2948(4) 0.062(2) Uani 1 1 d . . . . .
S3 S 0.8808(2) 0.85102(14) 0.27451(14) 0.0726(6) Uani 1 1 d . . . . .
S4 S 0.8799(3) 1.0301(2) 0.38069(19) 0.1167(11) Uani 1 1 d . . . . .
C101 C 0.8804(7) 0.9407(6) 0.3295(5) 0.065(2) Uani 1 1 d . . . . .
S1 S 0.6225(2) 0.09867(16) 0.52365(15) 0.0831(7) Uani 1 1 d . . . . .
S2 S 0.7551(2) 0.20034(17) 0.42448(12) 0.0768(6) Uani 1 1 d . . . . .
C100 C 0.6871(6) 0.1480(4) 0.4724(4) 0.0566(18) Uani 1 1 d . . . . .
O1 O -0.1114(3) 0.0622(2) -0.0005(2) 0.0367(9) Uani 1 1 d . . . . .
O2 O -0.1987(3) 0.0524(2) 0.10098(18) 0.0260(7) Uani 1 1 d . . . . .
O3 O -0.3265(3) 0.1305(2) 0.0048(2) 0.0400(9) Uani 1 1 d . . . . .
O4 O -0.2343(3) 0.2797(2) 0.0469(2) 0.0326(8) Uani 1 1 d . . . . .
C1 C -0.0205(4) 0.2619(3) 0.1002(3) 0.0220(10) Uani 1 1 d . . . . .
C2 C -0.0910(4) 0.2450(3) 0.1660(3) 0.0201(9) Uani 1 1 d . . . . .
C3 C -0.1409(4) 0.1907(3) 0.0818(3) 0.0221(10) Uani 1 1 d . . . . .
C4 C -0.2457(4) 0.1967(3) 0.0395(3) 0.0234(10) Uani 1 1 d . . . . .
C5 C -0.3284(4) 0.3035(3) 0.0137(3) 0.0331(12) Uani 1 1 d . . . . .
C6 C -0.3631(7) 0.2557(6) -0.0719(4) 0.070(2) Uani 1 1 d . U . A 1
H6A H -0.2960 0.2679 -0.0954 0.105 Uiso 1 1 calc GR . . A 1
H6B H -0.4180 0.2762 -0.0929 0.105 Uiso 1 1 calc GR . . A 1
H6C H -0.3972 0.1925 -0.0818 0.105 Uiso 1 1 calc GR . . A 1
C7 C -0.4257(6) 0.2834(6) 0.0564(4) 0.0611(19) Uani 1 1 d . U . B 1
H7A H -0.4631 0.2199 0.0423 0.092 Uiso 1 1 calc GR . . B 1
H7B H -0.4804 0.3090 0.0435 0.092 Uiso 1 1 calc GR . . B 1
H7C H -0.3962 0.3084 0.1106 0.092 Uiso 1 1 calc GR . . B 1
C8 C -0.2726(7) 0.4019(5) 0.0302(6) 0.087(3) Uani 1 1 d . U . C 1
H8A H -0.2626 0.4324 0.0843 0.130 Uiso 1 1 calc GR . . C 1
H8B H -0.3208 0.4220 0.0023 0.130 Uiso 1 1 calc GR . . C 1
H8C H -0.1987 0.4143 0.0147 0.130 Uiso 1 1 calc GR . . C 1
C9 C -0.1472(4) 0.0929(3) 0.0544(3) 0.0237(10) Uani 1 1 d . . . . .
C10 C -0.2134(5) -0.0428(3) 0.0917(3) 0.0323(12) Uani 1 1 d . . . . .
C11 C -0.2789(7) -0.1031(4) 0.0127(4) 0.0539(17) Uani 1 1 d . . . . .
H11A H -0.3478 -0.0909 0.0021 0.081 Uiso 1 1 calc GR . . . .
H11B H -0.2992 -0.1643 0.0103 0.081 Uiso 1 1 calc GR . . . .
H11C H -0.2314 -0.0925 -0.0246 0.081 Uiso 1 1 calc GR . . . .
C12 C -0.2850(5) -0.0591(4) 0.1525(4) 0.0419(14) Uani 1 1 d . . . . .
H12A H -0.2494 -0.0119 0.2005 0.063 Uiso 1 1 calc GR . . . .
H12B H -0.2895 -0.1152 0.1584 0.063 Uiso 1 1 calc GR . . . .
H12C H -0.3613 -0.0606 0.1371 0.063 Uiso 1 1 calc GR . . . .
C13 C -0.0956(5) -0.0479(4) 0.1093(4) 0.0488(16) Uani 1 1 d . . . . .
H13A H -0.0508 -0.0324 0.0720 0.073 Uiso 1 1 calc GR . . . .
H13B H -0.1039 -0.1075 0.1073 0.073 Uiso 1 1 calc GR . . . .
H13C H -0.0571 -0.0069 0.1597 0.073 Uiso 1 1 calc GR . . . .
C14 C 0.2540(4) 0.2041(3) 0.2565(3) 0.0220(10) Uani 1 1 d . . . . .
C15 C 0.3624(4) 0.2779(3) 0.3208(3) 0.0235(10) Uani 1 1 d . . . . .
C16 C 0.2658(4) 0.1097(3) 0.2439(3) 0.0239(10) Uani 1 1 d . . . . .
H16 H 0.2009 0.0617 0.2063 0.029 Uiso 1 1 calc R . . . .
C17 C 0.3785(4) 0.1139(3) 0.2183(3) 0.0272(10) Uani 1 1 d . . . . .
C18 C 0.3940(4) 0.0615(3) 0.1487(3) 0.0296(11) Uani 1 1 d . . . . .
H18 H 0.3308 0.0183 0.1127 0.036 Uiso 1 1 calc R . . . .
C19 C 0.5062(5) 0.0752(4) 0.1343(3) 0.0349(12) Uani 1 1 d . . . . .
H19 H 0.5177 0.0398 0.0886 0.042 Uiso 1 1 calc R . . . .
C20 C 0.5997(5) 0.1401(4) 0.1865(3) 0.0351(12) Uani 1 1 d . . . . .
H20 H 0.6737 0.1487 0.1758 0.042 Uiso 1 1 calc R . . . .
C21 C 0.5841(4) 0.1933(4) 0.2557(3) 0.0341(12) Uani 1 1 d . . . . .
H21 H 0.6474 0.2380 0.2906 0.041 Uiso 1 1 calc R . . . .
C22 C 0.4743(4) 0.1790(3) 0.2717(3) 0.0273(10) Uani 1 1 d . . . . .
C23 C 0.4416(4) 0.2281(3) 0.3446(3) 0.0284(11) Uani 1 1 d . . . . .
H23 H 0.5101 0.2700 0.3829 0.034 Uiso 1 1 calc R . . . .
C24 C 0.3661(4) 0.1598(3) 0.3756(3) 0.0275(11) Uani 1 1 d . . . . .
C25 C 0.3805(5) 0.1603(4) 0.4507(3) 0.0353(12) Uani 1 1 d . . . . .
H25 H 0.4436 0.2034 0.4869 0.042 Uiso 1 1 calc R . . . .
C26 C 0.2989(6) 0.0953(4) 0.4717(3) 0.0452(14) Uani 1 1 d . . . . .
H26 H 0.3085 0.0942 0.5216 0.054 Uiso 1 1 calc R . . . .
C27 C 0.2038(5) 0.0327(4) 0.4176(3) 0.0409(13) Uani 1 1 d . . . . .
H27 H 0.1493 -0.0099 0.4319 0.049 Uiso 1 1 calc R . . . .
C28 C 0.1887(4) 0.0328(3) 0.3425(3) 0.0321(11) Uani 1 1 d . . . . .
H28 H 0.1249 -0.0096 0.3065 0.039 Uiso 1 1 calc R . . . .
C29 C 0.2707(4) 0.0972(3) 0.3218(3) 0.0292(11) Uani 1 1 d . . . . .
C30 C 0.0202(4) 0.5648(3) 0.2394(3) 0.0216(10) Uani 1 1 d . . . . .
C31 C -0.0554(4) 0.2557(3) 0.2973(3) 0.0223(10) Uani 1 1 d . . . . .
C32 C -0.0623(4) 0.6148(3) 0.2184(3) 0.0243(10) Uani 1 1 d . . . . .
H32 H -0.1311 0.5728 0.1804 0.029 Uiso 1 1 calc R . . . .
C33 C 0.0068(4) 0.6873(3) 0.1896(3) 0.0268(10) Uani 1 1 d . . . . .
C34 C -0.0176(5) 0.6977(3) 0.1191(3) 0.0303(11) Uani 1 1 d . . . . .
H34 H -0.0800 0.6551 0.0821 0.036 Uiso 1 1 calc R . . . .
C35 C 0.0517(5) 0.7718(4) 0.1044(3) 0.0357(12) Uani 1 1 d . . . . .
H35 H 0.0338 0.7800 0.0579 0.043 Uiso 1 1 calc R . . . .
C36 C 0.1470(5) 0.8339(4) 0.1576(3) 0.0383(13) Uani 1 1 d . . . . .
H36 H 0.1933 0.8831 0.1466 0.046 Uiso 1 1 calc R . . . .
C37 C 0.1744(4) 0.8232(3) 0.2275(3) 0.0313(11) Uani 1 1 d . . . . .
H37 H 0.2399 0.8641 0.2628 0.038 Uiso 1 1 calc R . . . .
C38 C 0.1025(4) 0.7507(3) 0.2439(3) 0.0260(10) Uani 1 1 d . . . . .
C39 C -0.0944(4) 0.6597(3) 0.2935(3) 0.0248(10) Uani 1 1 d . . . . .
C40 C -0.2046(4) 0.6429(3) 0.3101(3) 0.0305(11) Uani 1 1 d . . . . .
H40 H -0.2680 0.5989 0.2748 0.037 Uiso 1 1 calc R . . . .
C41 C -0.2185(5) 0.6937(3) 0.3811(3) 0.0348(12) Uani 1 1 d . . . . .
H41 H -0.2923 0.6838 0.3926 0.042 Uiso 1 1 calc R . . . .
C42 C -0.1246(5) 0.7583(4) 0.4345(3) 0.0367(12) Uani 1 1 d . . . . .
H42 H -0.1356 0.7915 0.4814 0.044 Uiso 1 1 calc R . . . .
C43 C -0.0137(4) 0.7737(3) 0.4184(3) 0.0299(11) Uani 1 1 d . . . . .
H43 H 0.0498 0.8165 0.4544 0.036 Uiso 1 1 calc R . . . .
C44 C 0.0007(4) 0.7239(3) 0.3474(3) 0.0268(10) Uani 1 1 d . . . . .
C45 C 0.1133(4) 0.7327(3) 0.3191(3) 0.0246(10) Uani 1 1 d . . . . .
H45 H 0.1781 0.7804 0.3570 0.029 Uiso 1 1 calc R . . . .
C46 C -0.0401(4) 0.4877(3) 0.3386(3) 0.0226(10) Uani 1 1 d . . . . .
C47 C 0.1204(4) 0.2408(3) 0.3520(3) 0.0221(10) Uani 1 1 d . . . . .
C48 C 0.1420(4) 0.6193(3) 0.3778(3) 0.0260(10) Uani 1 1 d . . . . .
C49 C 0.2625(4) 0.6413(3) 0.4073(3) 0.0244(10) Uani 1 1 d . . . . .
C50 C 0.3255(4) 0.6556(3) 0.3474(3) 0.0252(10) Uani 1 1 d . . . . .
C51 C 0.2461(4) 0.6439(3) 0.2813(3) 0.0226(10) Uani 1 1 d . . . . .
C52 C 0.2625(4) 0.6032(3) 0.2091(3) 0.0262(10) Uani 1 1 d . . . . .
C53 C 0.1279(4) 0.6391(3) 0.3029(3) 0.0223(10) Uani 1 1 d . . . . .
C54 C -0.0504(4) 0.4880(3) 0.2644(3) 0.0206(9) Uani 1 1 d . . . . .
C55 C -0.0861(4) 0.4049(3) 0.2020(3) 0.0218(9) Uani 1 1 d . . . . .
C56 C -0.1155(3) 0.3241(3) 0.2157(3) 0.0222(10) Uani 1 1 d . . . . .
C57 C -0.1007(4) 0.3249(3) 0.2931(3) 0.0228(10) Uani 1 1 d . . . . .
C58 C -0.0643(4) 0.4055(3) 0.3540(3) 0.0230(10) Uani 1 1 d . . . . .
C59 C 0.0185(4) 0.4200(3) 0.4209(3) 0.0255(10) Uani 1 1 d . . . . .
C60 C 0.0944(4) 0.5123(3) 0.4473(3) 0.0247(10) Uani 1 1 d . . . . .
C61 C 0.0599(4) 0.5560(3) 0.3975(3) 0.0243(10) Uani 1 1 d . . . . .
C62 C 0.2099(4) 0.5355(3) 0.4780(3) 0.0263(10) Uani 1 1 d . . . . .
C63 C 0.2960(4) 0.6014(3) 0.4568(3) 0.0244(10) Uani 1 1 d . . . . .
C64 C 0.3958(4) 0.5734(3) 0.4479(3) 0.0273(11) Uani 1 1 d . . . . .
C65 C 0.2545(4) 0.4662(3) 0.4819(2) 0.0250(10) Uani 1 1 d . . . . .
C66 C 0.0607(4) 0.3531(3) 0.4244(3) 0.0236(10) Uani 1 1 d . . . . .
C67 C 0.1814(4) 0.3766(3) 0.4550(2) 0.0226(10) Uani 1 1 d . . . . .
C68 C 0.2201(4) 0.3081(3) 0.4102(3) 0.0247(10) Uani 1 1 d . . . . .
C69 C 0.3289(4) 0.3306(3) 0.3928(3) 0.0242(10) Uani 1 1 d . . . . .
C70 C 0.1289(4) 0.3774(3) 0.0804(2) 0.0226(10) Uani 1 1 d . . . . .
C71 C 0.4020(4) 0.4221(3) 0.4179(3) 0.0255(10) Uani 1 1 d . . . . .
C72 C 0.3235(4) 0.2873(3) 0.1627(3) 0.0235(10) Uani 1 1 d . . . . .
C73 C 0.4243(4) 0.3548(3) 0.2218(3) 0.0245(10) Uani 1 1 d . . . . .
C74 C 0.1744(4) 0.3081(3) 0.0838(2) 0.0217(9) Uani 1 1 d . . . . .
C75 C 0.2902(4) 0.3306(3) 0.1132(2) 0.0217(10) Uani 1 1 d . . . . .
C76 C 0.3664(4) 0.4240(3) 0.1398(3) 0.0235(10) Uani 1 1 d . . . . .
C77 C 0.3235(4) 0.4904(3) 0.1370(3) 0.0244(10) Uani 1 1 d . . . . .
C78 C 0.3612(4) 0.5744(3) 0.1999(3) 0.0236(10) Uani 1 1 d . . . . .
C79 C 0.4407(4) 0.5884(3) 0.2633(3) 0.0258(10) Uani 1 1 d . . . . .
C80 C 0.4229(4) 0.6306(3) 0.3391(3) 0.0253(10) Uani 1 1 d . . . . .
C81 C 0.4569(4) 0.5880(3) 0.3901(3) 0.0267(10) Uani 1 1 d . . . . .
C82 C 0.4946(4) 0.5181(3) 0.3447(3) 0.0270(11) Uani 1 1 d . . . . .
C83 C 0.4674(4) 0.4369(3) 0.3577(3) 0.0255(10) Uani 1 1 d . . . . .
C84 C 0.1206(4) 0.2018(3) 0.1522(2) 0.0200(9) Uani 1 1 d . . . . .
C85 C 0.2402(4) 0.2233(3) 0.1814(3) 0.0218(10) Uani 1 1 d . . . . .
C86 C 0.1363(4) 0.2003(3) 0.2785(3) 0.0221(10) Uani 1 1 d . . . . .
C87 C 0.0244(4) 0.2695(3) 0.3615(3) 0.0223(10) Uani 1 1 d . . . . .
C88 C 0.4483(4) 0.4381(3) 0.2060(3) 0.0263(10) Uani 1 1 d . . . . .
C89 C 0.4335(4) 0.3540(3) 0.2957(3) 0.0257(10) Uani 1 1 d . . . . .
C90 C 0.4854(4) 0.5194(3) 0.2667(3) 0.0268(11) Uani 1 1 d . . . . .
C91 C 0.3669(4) 0.4891(3) 0.4623(3) 0.0266(10) Uani 1 1 d . . . . .
C92 C 0.0537(4) 0.5129(3) 0.1670(3) 0.0220(9) Uani 1 1 d . . . . .
C93 C 0.1637(4) 0.5359(3) 0.1504(3) 0.0229(10) Uani 1 1 d . . . . .
C94 C 0.2019(4) 0.4668(3) 0.1064(3) 0.0238(10) Uani 1 1 d . . . . .
C95 C -0.0201(4) 0.4200(3) 0.1413(3) 0.0218(9) Uani 1 1 d . . . . .
C96 C 0.0143(4) 0.3538(3) 0.0961(3) 0.0225(10) Uani 1 1 d . . . . .
C97 C 0.0878(4) 0.2412(3) 0.1020(2) 0.0207(9) Uani 1 1 d . . . . .
C98 C 0.0555(4) 0.1877(3) 0.2135(2) 0.0200(9) Uani 1 1 d . . . . .
C99 C -0.0408(4) 0.2116(3) 0.2213(3) 0.0203(9) 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
S7 C103 1.524(4) . ?
C103 S7 1.524(4) 2_665 ?
S5 C102 1.528(9) . ?
S6 C102 1.534(9) . ?
S3 C101 1.550(9) . ?
S4 C101 1.524(9) . ?
S1 C100 1.539(8) . ?
S2 C100 1.536(8) . ?
O1 C9 1.184(6) . ?
O2 C9 1.324(6) . ?
O2 C10 1.500(6) . ?
O3 C4 1.196(6) . ?
O4 C4 1.316(6) . ?
O4 C5 1.495(6) . ?
C1 C2 1.590(6) . ?
C1 C3 1.526(6) . ?
C1 C96 1.485(7) . ?
C1 C97 1.493(6) . ?
C2 C3 1.521(6) . ?
C2 C56 1.510(6) . ?
C2 C99 1.487(6) . ?
C3 C4 1.513(6) . ?
C3 C9 1.540(6) . ?
C5 C6 1.509(9) . ?
C5 C7 1.495(8) . ?
C5 C8 1.494(9) . ?
C10 C11 1.504(8) . ?
C10 C12 1.517(7) . ?
C10 C13 1.511(8) . ?
C14 C15 1.614(6) . ?
C14 C16 1.585(6) . ?
C14 C85 1.524(7) . ?
C14 C86 1.533(6) . ?
C15 C23 1.589(6) . ?
C15 C69 1.535(6) . ?
C15 C89 1.520(7) . ?
C16 C17 1.498(6) . ?
C16 C29 1.513(7) . ?
C17 C18 1.396(7) . ?
C17 C22 1.399(7) . ?
C18 C19 1.398(7) . ?
C19 C20 1.373(8) . ?
C20 C21 1.396(8) . ?
C21 C22 1.379(7) . ?
C22 C23 1.519(7) . ?
C23 C24 1.515(7) . ?
C24 C25 1.384(7) . ?
C24 C29 1.387(7) . ?
C25 C26 1.401(8) . ?
C26 C27 1.387(9) . ?
C27 C28 1.389(8) . ?
C28 C29 1.395(7) . ?
C30 C32 1.604(6) . ?
C30 C53 1.606(6) . ?
C30 C54 1.524(6) . ?
C30 C92 1.535(6) . ?
C31 C57 1.456(7) . ?
C31 C87 1.403(6) . ?
C31 C99 1.440(6) . ?
C32 C33 1.508(7) . ?
C32 C39 1.523(7) . ?
C33 C34 1.390(7) . ?
C33 C38 1.397(7) . ?
C34 C35 1.380(8) . ?
C35 C36 1.380(8) . ?
C36 C37 1.387(8) . ?
C37 C38 1.389(7) . ?
C38 C45 1.510(7) . ?
C39 C40 1.384(7) . ?
C39 C44 1.393(7) . ?
C40 C41 1.398(7) . ?
C41 C42 1.384(8) . ?
C42 C43 1.390(7) . ?
C43 C44 1.396(7) . ?
C44 C45 1.507(6) . ?
C45 C53 1.579(6) . ?
C46 C54 1.372(7) . ?
C46 C58 1.427(7) . ?
C46 C61 1.486(6) . ?
C47 C68 1.474(6) . ?
C47 C86 1.391(6) . ?
C47 C87 1.425(6) . ?
C48 C49 1.445(6) . ?
C48 C53 1.525(7) . ?
C48 C61 1.374(7) . ?
C49 C50 1.434(7) . ?
C49 C63 1.391(7) . ?
C50 C51 1.438(7) . ?
C50 C80 1.405(7) . ?
C51 C52 1.374(7) . ?
C51 C53 1.534(6) . ?
C52 C78 1.458(7) . ?
C52 C93 1.473(7) . ?
C54 C55 1.436(6) . ?
C55 C56 1.387(7) . ?
C55 C95 1.471(6) . ?
C56 C57 1.424(7) . ?
C57 C58 1.396(7) . ?
C58 C59 1.459(7) . ?
C59 C60 1.442(7) . ?
C59 C66 1.394(7) . ?
C60 C61 1.449(7) . ?
C60 C62 1.389(7) . ?
C62 C63 1.441(7) . ?
C62 C65 1.451(7) . ?
C63 C64 1.462(7) . ?
C64 C81 1.389(7) . ?
C64 C91 1.450(7) . ?
C65 C67 1.399(7) . ?
C65 C91 1.430(7) . ?
C66 C67 1.446(6) . ?
C66 C87 1.446(6) . ?
C67 C68 1.445(7) . ?
C68 C69 1.373(7) . ?
C69 C71 1.422(7) . ?
C70 C74 1.457(7) . ?
C70 C94 1.395(6) . ?
C70 C96 1.427(6) . ?
C71 C83 1.459(7) . ?
C71 C91 1.396(7) . ?
C72 C73 1.489(6) . ?
C72 C75 1.433(7) . ?
C72 C85 1.379(7) . ?
C73 C88 1.450(7) . ?
C73 C89 1.366(7) . ?
C74 C75 1.388(6) . ?
C74 C97 1.425(6) . ?
C75 C76 1.457(6) . ?
C76 C77 1.389(7) . ?
C76 C88 1.444(7) . ?
C77 C78 1.449(6) . ?
C77 C94 1.456(6) . ?
C78 C79 1.388(7) . ?
C79 C80 1.443(7) . ?
C79 C90 1.445(7) . ?
C80 C81 1.450(7) . ?
C81 C82 1.459(7) . ?
C82 C83 1.388(7) . ?
C82 C90 1.444(7) . ?
C83 C89 1.432(7) . ?
C84 C85 1.435(6) . ?
C84 C97 1.390(7) . ?
C84 C98 1.472(6) . ?
C86 C98 1.428(6) . ?
C88 C90 1.401(7) . ?
C92 C93 1.381(6) . ?
C92 C95 1.444(6) . ?
C93 C94 1.444(6) . ?
C95 C96 1.387(6) . ?
C98 C99 1.380(6) . ?

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
S7 C103 S7 180.0 2_665 . ?
S5 C102 S6 179.7(6) . . ?
S4 C101 S3 177.6(6) . . ?
S2 C100 S1 177.5(5) . . ?
C9 O2 C10 122.0(4) . . ?
C4 O4 C5 122.4(4) . . ?
C3 C1 C2 58.4(3) . . ?
C96 C1 C2 115.9(4) . . ?
C96 C1 C3 129.1(4) . . ?
C96 C1 C97 105.1(4) . . ?
C97 C1 C2 115.1(4) . . ?
C97 C1 C3 123.3(4) . . ?
C3 C2 C1 58.7(3) . . ?
C56 C2 C1 115.9(4) . . ?
C56 C2 C3 128.4(4) . . ?
C99 C2 C1 116.4(4) . . ?
C99 C2 C3 124.1(4) . . ?
C99 C2 C56 104.6(4) . . ?
C1 C3 C9 116.2(4) . . ?
C2 C3 C1 62.9(3) . . ?
C2 C3 C9 117.2(4) . . ?
C4 C3 C1 123.3(4) . . ?
C4 C3 C2 122.3(4) . . ?
C4 C3 C9 108.8(4) . . ?
O3 C4 O4 127.3(4) . . ?
O3 C4 C3 120.5(4) . . ?
O4 C4 C3 112.1(4) . . ?
O4 C5 C6 110.7(5) . . ?
O4 C5 C7 107.8(5) . . ?
C7 C5 C6 113.5(6) . . ?
C8 C5 O4 102.8(4) . . ?
C8 C5 C6 110.3(7) . . ?
C8 C5 C7 111.1(6) . . ?
O1 C9 O2 128.1(5) . . ?
O1 C9 C3 122.9(4) . . ?
O2 C9 C3 109.1(4) . . ?
O2 C10 C11 110.2(4) . . ?
O2 C10 C12 101.4(4) . . ?
O2 C10 C13 108.5(4) . . ?
C11 C10 C12 110.9(5) . . ?
C11 C10 C13 113.2(5) . . ?
C13 C10 C12 112.0(5) . . ?
C16 C14 C15 107.5(3) . . ?
C85 C14 C15 114.4(4) . . ?
C85 C14 C16 112.3(4) . . ?
C85 C14 C86 99.8(3) . . ?
C86 C14 C15 113.8(4) . . ?
C86 C14 C16 108.9(4) . . ?
C23 C15 C14 108.0(4) . . ?
C69 C15 C14 114.3(4) . . ?
C69 C15 C23 109.6(4) . . ?
C89 C15 C14 114.3(4) . . ?
C89 C15 C23 110.1(4) . . ?
C89 C15 C69 100.3(4) . . ?
C17 C16 C14 107.7(4) . . ?
C17 C16 C29 108.7(4) . . ?
C29 C16 C14 106.4(4) . . ?
C18 C17 C16 126.7(4) . . ?
C18 C17 C22 120.0(4) . . ?
C22 C17 C16 113.4(4) . . ?
C17 C18 C19 118.8(5) . . ?
C20 C19 C18 120.9(5) . . ?
C19 C20 C21 120.3(5) . . ?
C22 C21 C20 119.5(5) . . ?
C17 C22 C23 112.8(4) . . ?
C21 C22 C17 120.5(5) . . ?
C21 C22 C23 126.7(5) . . ?
C22 C23 C15 107.3(4) . . ?
C24 C23 C15 106.0(4) . . ?
C24 C23 C22 108.6(4) . . ?
C25 C24 C23 126.1(5) . . ?
C25 C24 C29 120.8(5) . . ?
C29 C24 C23 113.0(4) . . ?
C24 C25 C26 119.3(5) . . ?
C27 C26 C25 119.8(5) . . ?
C26 C27 C28 120.9(5) . . ?
C27 C28 C29 119.1(5) . . ?
C24 C29 C16 113.5(4) . . ?
C24 C29 C28 120.2(5) . . ?
C28 C29 C16 126.3(5) . . ?
C32 C30 C53 107.1(3) . . ?
C54 C30 C32 108.8(4) . . ?
C54 C30 C53 115.0(4) . . ?
C54 C30 C92 100.4(3) . . ?
C92 C30 C32 111.2(4) . . ?
C92 C30 C53 114.3(4) . . ?
C87 C31 C57 120.8(4) . . ?
C87 C31 C99 119.8(4) . . ?
C99 C31 C57 108.0(4) . . ?
C33 C32 C30 108.3(4) . . ?
C33 C32 C39 107.7(4) . . ?
C39 C32 C30 106.4(4) . . ?
C34 C33 C32 127.4(4) . . ?
C34 C33 C38 119.7(5) . . ?
C38 C33 C32 112.9(4) . . ?
C35 C34 C33 119.5(5) . . ?
C36 C35 C34 120.8(5) . . ?
C35 C36 C37 120.4(5) . . ?
C36 C37 C38 119.0(5) . . ?
C33 C38 C45 113.2(4) . . ?
C37 C38 C33 120.5(5) . . ?
C37 C38 C45 126.2(4) . . ?
C40 C39 C32 126.3(4) . . ?
C40 C39 C44 120.6(4) . . ?
C44 C39 C32 113.0(4) . . ?
C39 C40 C41 118.5(5) . . ?
C42 C41 C40 121.2(5) . . ?
C41 C42 C43 120.2(5) . . ?
C42 C43 C44 118.9(5) . . ?
C39 C44 C43 120.5(5) . . ?
C39 C44 C45 113.0(4) . . ?
C43 C44 C45 126.4(4) . . ?
C38 C45 C53 108.4(4) . . ?
C44 C45 C38 108.0(4) . . ?
C44 C45 C53 106.6(4) . . ?
C54 C46 C58 120.4(4) . . ?
C54 C46 C61 119.8(4) . . ?
C58 C46 C61 107.7(4) . . ?
C86 C47 C68 119.9(4) . . ?
C86 C47 C87 119.8(4) . . ?
C87 C47 C68 107.7(4) . . ?
C49 C48 C53 110.6(4) . . ?
C61 C48 C49 119.1(4) . . ?
C61 C48 C53 124.6(4) . . ?
C50 C49 C48 107.5(4) . . ?
C63 C49 C48 121.0(4) . . ?
C63 C49 C50 120.5(4) . . ?
C49 C50 C51 109.0(4) . . ?
C80 C50 C49 120.2(4) . . ?
C80 C50 C51 120.9(4) . . ?
C50 C51 C53 109.8(4) . . ?
C52 C51 C50 119.4(4) . . ?
C52 C51 C53 124.5(4) . . ?
C51 C52 C78 120.0(4) . . ?
C51 C52 C93 120.2(4) . . ?
C78 C52 C93 107.6(4) . . ?
C45 C53 C30 108.5(4) . . ?
C48 C53 C30 113.7(4) . . ?
C48 C53 C45 110.1(4) . . ?
C48 C53 C51 99.6(4) . . ?
C51 C53 C30 114.2(4) . . ?
C51 C53 C45 110.6(4) . . ?
C46 C54 C30 124.3(4) . . ?
C46 C54 C55 119.4(4) . . ?
C55 C54 C30 110.6(4) . . ?
C54 C55 C95 107.7(4) . . ?
C56 C55 C54 121.0(4) . . ?
C56 C55 C95 121.0(4) . . ?
C55 C56 C2 122.5(4) . . ?
C55 C56 C57 118.9(4) . . ?
C57 C56 C2 108.1(4) . . ?
C56 C57 C31 109.3(4) . . ?
C58 C57 C31 119.3(4) . . ?
C58 C57 C56 120.3(4) . . ?
C46 C58 C59 108.5(4) . . ?
C57 C58 C46 119.8(4) . . ?
C57 C58 C59 120.0(4) . . ?
C60 C59 C58 108.3(4) . . ?
C66 C59 C58 120.0(4) . . ?
C66 C59 C60 120.4(4) . . ?
C59 C60 C61 108.2(4) . . ?
C62 C60 C59 120.3(4) . . ?
C62 C60 C61 120.9(4) . . ?
C48 C61 C46 120.3(4) . . ?
C48 C61 C60 120.1(4) . . ?
C60 C61 C46 107.2(4) . . ?
C60 C62 C63 118.8(4) . . ?
C60 C62 C65 119.7(4) . . ?
C63 C62 C65 108.4(4) . . ?
C49 C63 C62 119.9(4) . . ?
C49 C63 C64 119.9(4) . . ?
C62 C63 C64 107.9(4) . . ?
C81 C64 C63 119.3(4) . . ?
C81 C64 C91 120.8(4) . . ?
C91 C64 C63 106.8(4) . . ?
C67 C65 C62 120.1(4) . . ?
C67 C65 C91 118.7(4) . . ?
C91 C65 C62 107.6(4) . . ?
C59 C66 C67 119.6(4) . . ?
C59 C66 C87 120.5(4) . . ?
C87 C66 C67 108.2(4) . . ?
C65 C67 C66 120.0(4) . . ?
C65 C67 C68 120.6(4) . . ?
C68 C67 C66 107.8(4) . . ?
C67 C68 C47 107.6(4) . . ?
C69 C68 C47 120.5(4) . . ?
C69 C68 C67 120.2(4) . . ?
C68 C69 C15 124.5(4) . . ?
C68 C69 C71 119.3(4) . . ?
C71 C69 C15 110.2(4) . . ?
C94 C70 C74 119.9(4) . . ?
C94 C70 C96 119.9(4) . . ?
C96 C70 C74 109.2(4) . . ?
C69 C71 C83 108.0(4) . . ?
C91 C71 C69 121.4(4) . . ?
C91 C71 C83 120.2(4) . . ?
C75 C72 C73 107.8(4) . . ?
C85 C72 C73 120.8(4) . . ?
C85 C72 C75 119.8(4) . . ?
C88 C73 C72 106.8(4) . . ?
C89 C73 C72 119.6(4) . . ?
C89 C73 C88 120.7(4) . . ?
C75 C74 C70 120.3(4) . . ?
C75 C74 C97 120.3(4) . . ?
C97 C74 C70 107.9(4) . . ?
C72 C75 C76 108.6(4) . . ?
C74 C75 C72 120.3(4) . . ?
C74 C75 C76 119.6(4) . . ?
C77 C76 C75 120.4(4) . . ?
C77 C76 C88 120.0(4) . . ?
C88 C76 C75 107.9(4) . . ?
C76 C77 C78 120.3(4) . . ?
C76 C77 C94 120.0(4) . . ?
C78 C77 C94 108.7(4) . . ?
C77 C78 C52 107.7(4) . . ?
C79 C78 C52 121.0(4) . . ?
C79 C78 C77 119.8(4) . . ?
C78 C79 C80 118.8(4) . . ?
C78 C79 C90 120.2(4) . . ?
C80 C79 C90 108.3(4) . . ?
C50 C80 C79 119.7(4) . . ?
C50 C80 C81 119.3(4) . . ?
C79 C80 C81 108.1(4) . . ?
C64 C81 C80 120.8(4) . . ?
C64 C81 C82 119.4(4) . . ?
C80 C81 C82 107.6(4) . . ?
C83 C82 C81 120.4(4) . . ?
C83 C82 C90 119.6(4) . . ?
C90 C82 C81 107.9(4) . . ?
C82 C83 C71 119.7(4) . . ?
C82 C83 C89 121.7(4) . . ?
C89 C83 C71 108.1(4) . . ?
C85 C84 C98 107.7(4) . . ?
C97 C84 C85 120.8(4) . . ?
C97 C84 C98 120.7(4) . . ?
C72 C85 C14 123.7(4) . . ?
C72 C85 C84 119.6(4) . . ?
C84 C85 C14 110.6(4) . . ?
C47 C86 C14 124.5(4) . . ?
C47 C86 C98 119.3(4) . . ?
C98 C86 C14 110.8(4) . . ?
C31 C87 C47 120.4(4) . . ?
C31 C87 C66 119.3(4) . . ?
C47 C87 C66 108.8(4) . . ?
C76 C88 C73 108.9(4) . . ?
C90 C88 C73 120.2(4) . . ?
C90 C88 C76 119.7(5) . . ?
C73 C89 C15 124.8(4) . . ?
C73 C89 C83 119.1(4) . . ?
C83 C89 C15 110.1(4) . . ?
C82 C90 C79 108.2(4) . . ?
C88 C90 C79 120.0(5) . . ?
C88 C90 C82 118.8(4) . . ?
C65 C91 C64 109.2(4) . . ?
C71 C91 C64 119.4(4) . . ?
C71 C91 C65 119.8(4) . . ?
C93 C92 C30 124.1(4) . . ?
C93 C92 C95 119.4(4) . . ?
C95 C92 C30 110.0(4) . . ?
C92 C93 C52 120.6(4) . . ?
C92 C93 C94 119.4(4) . . ?
C94 C93 C52 108.0(4) . . ?
C70 C94 C77 119.8(4) . . ?
C70 C94 C93 120.7(4) . . ?
C93 C94 C77 108.0(4) . . ?
C92 C95 C55 107.9(4) . . ?
C96 C95 C55 121.0(4) . . ?
C96 C95 C92 121.4(4) . . ?
C70 C96 C1 107.9(4) . . ?
C95 C96 C1 123.3(4) . . ?
C95 C96 C70 119.0(4) . . ?
C74 C97 C1 108.5(4) . . ?
C84 C97 C1 123.3(4) . . ?
C84 C97 C74 119.1(4) . . ?
C86 C98 C84 107.5(4) . . ?
C99 C98 C84 120.6(4) . . ?
C99 C98 C86 122.0(4) . . ?
C31 C99 C2 108.9(4) . . ?
C98 C99 C2 123.2(4) . . ?
C98 C99 C31 118.6(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -114.0(5) . . . . ?
C1 C2 C3 C9 107.1(4) . . . . ?
C1 C2 C56 C55 4.4(6) . . . . ?
C1 C2 C56 C57 -139.7(4) . . . . ?
C1 C2 C99 C31 139.8(4) . . . . ?
C1 C2 C99 C98 -6.1(6) . . . . ?
C1 C3 C4 O3 155.5(5) . . . . ?
C1 C3 C4 O4 -24.7(6) . . . . ?
C1 C3 C9 O1 -58.1(6) . . . . ?
C1 C3 C9 O2 122.7(4) . . . . ?
C2 C1 C3 C4 112.5(5) . . . . ?
C2 C1 C3 C9 -108.7(4) . . . . ?
C2 C1 C96 C70 139.6(4) . . . . ?
C2 C1 C96 C95 -5.7(6) . . . . ?
C2 C1 C97 C74 -140.3(4) . . . . ?
C2 C1 C97 C84 6.1(6) . . . . ?
C2 C3 C4 O3 -127.8(5) . . . . ?
C2 C3 C4 O4 52.0(6) . . . . ?
C2 C3 C9 O1 -129.6(5) . . . . ?
C2 C3 C9 O2 51.2(5) . . . . ?
C2 C56 C57 C31 6.2(5) . . . . ?
C2 C56 C57 C58 149.9(4) . . . . ?
C3 C1 C2 C56 -120.8(4) . . . . ?
C3 C1 C2 C99 115.5(4) . . . . ?
C3 C1 C96 C70 -151.3(4) . . . . ?
C3 C1 C96 C95 63.4(7) . . . . ?
C3 C1 C97 C74 152.3(4) . . . . ?
C3 C1 C97 C84 -61.2(6) . . . . ?
C3 C2 C56 C55 -65.0(6) . . . . ?
C3 C2 C56 C57 150.9(4) . . . . ?
C3 C2 C99 C31 -151.5(4) . . . . ?
C3 C2 C99 C98 62.6(6) . . . . ?
C4 O4 C5 C6 -57.3(7) . . . . ?
C4 O4 C5 C7 67.4(6) . . . . ?
C4 O4 C5 C8 -175.1(6) . . . . ?
C4 C3 C9 O1 86.3(5) . . . . ?
C4 C3 C9 O2 -92.9(4) . . . . ?
C5 O4 C4 O3 2.9(8) . . . . ?
C5 O4 C4 C3 -176.9(4) . . . . ?
C9 O2 C10 C11 -57.5(6) . . . . ?
C9 O2 C10 C12 -175.0(4) . . . . ?
C9 O2 C10 C13 67.0(6) . . . . ?
C9 C3 C4 O3 14.1(6) . . . . ?
C9 C3 C4 O4 -166.1(4) . . . . ?
C10 O2 C9 O1 3.6(7) . . . . ?
C10 O2 C9 C3 -177.3(4) . . . . ?
C14 C15 C23 C22 56.2(5) . . . . ?
C14 C15 C23 C24 -59.7(5) . . . . ?
C14 C15 C69 C68 12.3(7) . . . . ?
C14 C15 C69 C71 -140.1(4) . . . . ?
C14 C15 C89 C73 -12.2(6) . . . . ?
C14 C15 C89 C83 140.0(4) . . . . ?
C14 C16 C17 C18 -118.9(5) . . . . ?
C14 C16 C17 C22 60.4(5) . . . . ?
C14 C16 C29 C24 -63.1(5) . . . . ?
C14 C16 C29 C28 114.8(5) . . . . ?
C14 C86 C98 C84 -11.8(5) . . . . ?
C14 C86 C98 C99 -157.6(4) . . . . ?
C15 C14 C16 C17 -59.4(5) . . . . ?
C15 C14 C16 C29 57.0(4) . . . . ?
C15 C14 C85 C72 12.2(6) . . . . ?
C15 C14 C85 C84 -140.0(4) . . . . ?
C15 C14 C86 C47 -13.4(6) . . . . ?
C15 C14 C86 C98 140.3(4) . . . . ?
C15 C23 C24 C25 -114.0(5) . . . . ?
C15 C23 C24 C29 60.8(5) . . . . ?
C15 C69 C71 C83 11.4(5) . . . . ?
C15 C69 C71 C91 156.3(4) . . . . ?
C16 C14 C15 C23 2.0(5) . . . . ?
C16 C14 C15 C69 -120.3(4) . . . . ?
C16 C14 C15 C89 124.9(4) . . . . ?
C16 C14 C85 C72 -110.7(5) . . . . ?
C16 C14 C85 C84 97.1(4) . . . . ?
C16 C14 C86 C47 106.5(5) . . . . ?
C16 C14 C86 C98 -99.7(4) . . . . ?
C16 C17 C18 C19 179.6(5) . . . . ?
C16 C17 C22 C21 -177.9(5) . . . . ?
C16 C17 C22 C23 1.9(6) . . . . ?
C17 C16 C29 C24 52.6(5) . . . . ?
C17 C16 C29 C28 -129.5(5) . . . . ?
C17 C18 C19 C20 -1.4(8) . . . . ?
C17 C22 C23 C15 -61.9(5) . . . . ?
C17 C22 C23 C24 52.3(5) . . . . ?
C18 C17 C22 C21 1.5(8) . . . . ?
C18 C17 C22 C23 -178.7(5) . . . . ?
C18 C19 C20 C21 0.6(9) . . . . ?
C19 C20 C21 C22 1.2(8) . . . . ?
C20 C21 C22 C17 -2.2(8) . . . . ?
C20 C21 C22 C23 178.0(5) . . . . ?
C21 C22 C23 C15 117.9(5) . . . . ?
C21 C22 C23 C24 -128.0(5) . . . . ?
C22 C17 C18 C19 0.3(8) . . . . ?
C22 C23 C24 C25 131.0(5) . . . . ?
C22 C23 C24 C29 -54.3(5) . . . . ?
C23 C15 C69 C68 -109.1(5) . . . . ?
C23 C15 C69 C71 98.6(5) . . . . ?
C23 C15 C89 C73 109.5(5) . . . . ?
C23 C15 C89 C83 -98.2(4) . . . . ?
C23 C24 C25 C26 176.0(5) . . . . ?
C23 C24 C29 C16 1.8(6) . . . . ?
C23 C24 C29 C28 -176.2(4) . . . . ?
C24 C25 C26 C27 -1.4(8) . . . . ?
C25 C24 C29 C16 176.9(4) . . . . ?
C25 C24 C29 C28 -1.2(7) . . . . ?
C25 C26 C27 C28 0.8(9) . . . . ?
C26 C27 C28 C29 -0.3(8) . . . . ?
C27 C28 C29 C16 -177.3(5) . . . . ?
C27 C28 C29 C24 0.5(7) . . . . ?
C29 C16 C17 C18 126.2(5) . . . . ?
C29 C16 C17 C22 -54.4(5) . . . . ?
C29 C24 C25 C26 1.6(8) . . . . ?
C30 C32 C33 C34 122.5(5) . . . . ?
C30 C32 C33 C38 -60.1(5) . . . . ?
C30 C32 C39 C40 -118.9(5) . . . . ?
C30 C32 C39 C44 62.1(5) . . . . ?
C30 C54 C55 C56 157.8(4) . . . . ?
C30 C54 C55 C95 12.6(5) . . . . ?
C30 C92 C93 C52 11.8(7) . . . . ?
C30 C92 C93 C94 149.8(4) . . . . ?
C30 C92 C95 C55 -10.9(5) . . . . ?
C30 C92 C95 C96 -157.0(4) . . . . ?
C31 C57 C58 C46 139.1(4) . . . . ?
C31 C57 C58 C59 0.1(6) . . . . ?
C32 C30 C53 C45 -1.3(5) . . . . ?
C32 C30 C53 C48 121.6(4) . . . . ?
C32 C30 C53 C51 -125.0(4) . . . . ?
C32 C30 C54 C46 -108.0(5) . . . . ?
C32 C30 C54 C55 98.8(4) . . . . ?
C32 C30 C92 C93 111.0(5) . . . . ?
C32 C30 C92 C95 -97.8(4) . . . . ?
C32 C33 C34 C35 175.7(5) . . . . ?
C32 C33 C38 C37 -178.7(4) . . . . ?
C32 C33 C38 C45 -1.0(6) . . . . ?
C32 C39 C40 C41 -177.0(5) . . . . ?
C32 C39 C44 C43 177.8(4) . . . . ?
C32 C39 C44 C45 -0.9(6) . . . . ?
C33 C32 C39 C40 125.2(5) . . . . ?
C33 C32 C39 C44 -53.8(5) . . . . ?
C33 C34 C35 C36 2.4(8) . . . . ?
C33 C38 C45 C44 -54.0(5) . . . . ?
C33 C38 C45 C53 61.2(5) . . . . ?
C34 C33 C38 C37 -1.0(7) . . . . ?
C34 C33 C38 C45 176.7(4) . . . . ?
C34 C35 C36 C37 -0.6(8) . . . . ?
C35 C36 C37 C38 -1.9(8) . . . . ?
C36 C37 C38 C33 2.7(7) . . . . ?
C36 C37 C38 C45 -174.7(5) . . . . ?
C37 C38 C45 C44 123.5(5) . . . . ?
C37 C38 C45 C53 -121.3(5) . . . . ?
C38 C33 C34 C35 -1.5(7) . . . . ?
C38 C45 C53 C30 -56.4(5) . . . . ?
C38 C45 C53 C48 178.7(4) . . . . ?
C38 C45 C53 C51 69.5(5) . . . . ?
C39 C32 C33 C34 -122.8(5) . . . . ?
C39 C32 C33 C38 54.6(5) . . . . ?
C39 C40 C41 C42 -1.1(8) . . . . ?
C39 C44 C45 C38 54.8(5) . . . . ?
C39 C44 C45 C53 -61.5(5) . . . . ?
C40 C39 C44 C43 -1.3(8) . . . . ?
C40 C39 C44 C45 180.0(5) . . . . ?
C40 C41 C42 C43 -0.2(8) . . . . ?
C41 C42 C43 C44 0.8(8) . . . . ?
C42 C43 C44 C39 -0.1(8) . . . . ?
C42 C43 C44 C45 178.4(5) . . . . ?
C43 C44 C45 C38 -123.8(5) . . . . ?
C43 C44 C45 C53 119.9(5) . . . . ?
C44 C39 C40 C41 1.9(8) . . . . ?
C44 C45 C53 C30 59.6(5) . . . . ?
C44 C45 C53 C48 -65.4(5) . . . . ?
C44 C45 C53 C51 -174.5(4) . . . . ?
C46 C54 C55 C56 3.2(6) . . . . ?
C46 C54 C55 C95 -142.0(4) . . . . ?
C46 C58 C59 C60 0.2(5) . . . . ?
C46 C58 C59 C66 -143.5(4) . . . . ?
C47 C68 C69 C15 -12.9(7) . . . . ?
C47 C68 C69 C71 137.2(5) . . . . ?
C47 C86 C98 C84 143.4(4) . . . . ?
C47 C86 C98 C99 -2.4(7) . . . . ?
C48 C49 C50 C51 0.8(5) . . . . ?
C48 C49 C50 C80 -145.3(4) . . . . ?
C48 C49 C63 C62 1.4(7) . . . . ?
C48 C49 C63 C64 139.2(4) . . . . ?
C49 C48 C53 C30 139.9(4) . . . . ?
C49 C48 C53 C45 -98.2(4) . . . . ?
C49 C48 C53 C51 18.0(5) . . . . ?
C49 C48 C61 C46 -137.3(5) . . . . ?
C49 C48 C61 C60 0.1(7) . . . . ?
C49 C50 C51 C52 -142.2(4) . . . . ?
C49 C50 C51 C53 11.2(5) . . . . ?
C49 C50 C80 C79 138.8(5) . . . . ?
C49 C50 C80 C81 1.9(6) . . . . ?
C49 C63 C64 C81 0.6(6) . . . . ?
C49 C63 C64 C91 -141.0(4) . . . . ?
C50 C49 C63 C62 -138.0(5) . . . . ?
C50 C49 C63 C64 -0.2(6) . . . . ?
C50 C51 C52 C78 -1.5(7) . . . . ?
C50 C51 C52 C93 136.4(5) . . . . ?
C50 C51 C53 C30 -138.9(4) . . . . ?
C50 C51 C53 C45 98.5(4) . . . . ?
C50 C51 C53 C48 -17.4(5) . . . . ?
C50 C80 C81 C64 -1.4(7) . . . . ?
C50 C80 C81 C82 140.7(4) . . . . ?
C51 C50 C80 C79 -3.3(7) . . . . ?
C51 C50 C80 C81 -140.2(5) . . . . ?
C51 C52 C78 C77 142.2(4) . . . . ?
C51 C52 C78 C79 -1.0(7) . . . . ?
C51 C52 C93 C92 0.1(7) . . . . ?
C51 C52 C93 C94 -142.2(5) . . . . ?
C52 C51 C53 C30 12.9(7) . . . . ?
C52 C51 C53 C45 -109.8(5) . . . . ?
C52 C51 C53 C48 134.4(5) . . . . ?
C52 C78 C79 C80 1.3(7) . . . . ?
C52 C78 C79 C90 138.5(5) . . . . ?
C52 C93 C94 C70 143.1(4) . . . . ?
C52 C93 C94 C77 -0.1(5) . . . . ?
C53 C30 C32 C33 58.3(5) . . . . ?
C53 C30 C32 C39 -57.3(4) . . . . ?
C53 C30 C54 C46 12.0(6) . . . . ?
C53 C30 C54 C55 -141.1(4) . . . . ?
C53 C30 C92 C93 -10.4(6) . . . . ?
C53 C30 C92 C95 140.8(4) . . . . ?
C53 C48 C49 C50 -12.6(5) . . . . ?
C53 C48 C49 C63 -156.6(4) . . . . ?
C53 C48 C61 C46 13.6(7) . . . . ?
C53 C48 C61 C60 151.0(4) . . . . ?
C53 C51 C52 C78 -150.7(4) . . . . ?
C53 C51 C52 C93 -12.8(7) . . . . ?
C54 C30 C32 C33 -176.9(4) . . . . ?
C54 C30 C32 C39 67.5(4) . . . . ?
C54 C30 C53 C45 -122.2(4) . . . . ?
C54 C30 C53 C48 0.6(5) . . . . ?
C54 C30 C53 C51 114.0(4) . . . . ?
C54 C30 C92 C93 -134.0(5) . . . . ?
C54 C30 C92 C95 17.2(5) . . . . ?
C54 C46 C58 C57 -1.1(6) . . . . ?
C54 C46 C58 C59 142.1(4) . . . . ?
C54 C46 C61 C48 -0.1(7) . . . . ?
C54 C46 C61 C60 -142.3(4) . . . . ?
C54 C55 C56 C2 -145.8(4) . . . . ?
C54 C55 C56 C57 -5.2(6) . . . . ?
C54 C55 C95 C92 -1.0(5) . . . . ?
C54 C55 C95 C96 145.3(4) . . . . ?
C55 C56 C57 C31 -139.5(4) . . . . ?
C55 C56 C57 C58 4.2(6) . . . . ?
C55 C95 C96 C1 5.6(7) . . . . ?
C55 C95 C96 C70 -136.1(5) . . . . ?
C56 C2 C3 C1 99.8(5) . . . . ?
C56 C2 C3 C4 -14.1(7) . . . . ?
C56 C2 C3 C9 -153.1(4) . . . . ?
C56 C2 C99 C31 10.5(4) . . . . ?
C56 C2 C99 C98 -135.4(4) . . . . ?
C56 C55 C95 C92 -146.2(4) . . . . ?
C56 C55 C95 C96 0.0(7) . . . . ?
C56 C57 C58 C46 -1.1(6) . . . . ?
C56 C57 C58 C59 -140.0(4) . . . . ?
C57 C31 C87 C47 -138.5(4) . . . . ?
C57 C31 C87 C66 0.7(6) . . . . ?
C57 C31 C99 C2 -7.1(5) . . . . ?
C57 C31 C99 C98 140.6(4) . . . . ?
C57 C58 C59 C60 143.3(4) . . . . ?
C57 C58 C59 C66 -0.5(7) . . . . ?
C58 C46 C54 C30 -150.9(4) . . . . ?
C58 C46 C54 C55 0.0(6) . . . . ?
C58 C46 C61 C48 142.6(4) . . . . ?
C58 C46 C61 C60 0.4(5) . . . . ?
C58 C59 C60 C61 0.1(5) . . . . ?
C58 C59 C60 C62 -145.0(4) . . . . ?
C58 C59 C66 C67 139.6(4) . . . . ?
C58 C59 C66 C87 0.9(7) . . . . ?
C59 C60 C61 C46 -0.3(5) . . . . ?
C59 C60 C61 C48 -142.6(4) . . . . ?
C59 C60 C62 C63 138.0(5) . . . . ?
C59 C60 C62 C65 1.3(7) . . . . ?
C59 C66 C67 C65 0.9(6) . . . . ?
C59 C66 C67 C68 -142.5(4) . . . . ?
C59 C66 C87 C31 -1.0(7) . . . . ?
C59 C66 C87 C47 142.5(4) . . . . ?
C60 C59 C66 C67 0.3(6) . . . . ?
C60 C59 C66 C87 -138.4(4) . . . . ?
C60 C62 C63 C49 0.8(7) . . . . ?
C60 C62 C63 C64 -141.4(4) . . . . ?
C60 C62 C65 C67 -0.1(7) . . . . ?
C60 C62 C65 C91 140.0(4) . . . . ?
C61 C46 C54 C30 -12.9(7) . . . . ?
C61 C46 C54 C55 138.1(4) . . . . ?
C61 C46 C58 C57 -143.5(4) . . . . ?
C61 C46 C58 C59 -0.4(5) . . . . ?
C61 C48 C49 C50 142.0(4) . . . . ?
C61 C48 C49 C63 -1.9(7) . . . . ?
C61 C48 C53 C30 -13.1(6) . . . . ?
C61 C48 C53 C45 108.8(5) . . . . ?
C61 C48 C53 C51 -135.0(5) . . . . ?
C61 C60 C62 C63 -2.6(6) . . . . ?
C61 C60 C62 C65 -139.3(5) . . . . ?
C62 C60 C61 C46 144.5(4) . . . . ?
C62 C60 C61 C48 2.2(7) . . . . ?
C62 C63 C64 C81 142.9(4) . . . . ?
C62 C63 C64 C91 1.3(5) . . . . ?
C62 C65 C67 C66 -1.1(7) . . . . ?
C62 C65 C67 C68 137.7(5) . . . . ?
C62 C65 C91 C64 1.5(5) . . . . ?
C62 C65 C91 C71 -141.6(4) . . . . ?
C63 C49 C50 C51 144.9(4) . . . . ?
C63 C49 C50 C80 -1.1(6) . . . . ?
C63 C62 C65 C67 -140.8(4) . . . . ?
C63 C62 C65 C91 -0.7(5) . . . . ?
C63 C64 C81 C80 0.2(7) . . . . ?
C63 C64 C81 C82 -137.6(5) . . . . ?
C63 C64 C91 C65 -1.7(5) . . . . ?
C63 C64 C91 C71 141.5(4) . . . . ?
C64 C81 C82 C83 1.5(7) . . . . ?
C64 C81 C82 C90 143.7(4) . . . . ?
C65 C62 C63 C49 141.9(4) . . . . ?
C65 C62 C63 C64 -0.4(5) . . . . ?
C65 C67 C68 C47 -144.1(4) . . . . ?
C65 C67 C68 C69 -0.9(7) . . . . ?
C66 C59 C60 C61 143.6(4) . . . . ?
C66 C59 C60 C62 -1.4(7) . . . . ?
C66 C67 C68 C47 -0.9(5) . . . . ?
C66 C67 C68 C69 142.3(4) . . . . ?
C67 C65 C91 C64 142.2(4) . . . . ?
C67 C65 C91 C71 -0.9(7) . . . . ?
C67 C66 C87 C31 -143.9(4) . . . . ?
C67 C66 C87 C47 -0.4(5) . . . . ?
C67 C68 C69 C15 -151.3(4) . . . . ?
C67 C68 C69 C71 -1.3(7) . . . . ?
C68 C47 C86 C14 14.3(7) . . . . ?
C68 C47 C86 C98 -137.3(5) . . . . ?
C68 C47 C87 C31 142.8(4) . . . . ?
C68 C47 C87 C66 -0.2(5) . . . . ?
C68 C69 C71 C83 -142.6(4) . . . . ?
C68 C69 C71 C91 2.3(7) . . . . ?
C69 C15 C23 C22 -178.7(4) . . . . ?
C69 C15 C23 C24 65.4(5) . . . . ?
C69 C15 C89 C73 -135.0(5) . . . . ?
C69 C15 C89 C83 17.3(5) . . . . ?
C69 C71 C83 C82 145.4(4) . . . . ?
C69 C71 C83 C89 0.1(5) . . . . ?
C69 C71 C91 C64 -140.6(5) . . . . ?
C69 C71 C91 C65 -1.2(7) . . . . ?
C70 C74 C75 C72 138.3(4) . . . . ?
C70 C74 C75 C76 -0.8(6) . . . . ?
C70 C74 C97 C1 7.5(5) . . . . ?
C70 C74 C97 C84 -140.6(4) . . . . ?
C71 C83 C89 C15 -11.7(5) . . . . ?
C71 C83 C89 C73 142.4(4) . . . . ?
C72 C73 C88 C76 -0.1(5) . . . . ?
C72 C73 C88 C90 143.5(4) . . . . ?
C72 C73 C89 C15 13.5(7) . . . . ?
C72 C73 C89 C83 -136.5(4) . . . . ?
C72 C75 C76 C77 -142.5(4) . . . . ?
C72 C75 C76 C88 0.6(5) . . . . ?
C73 C72 C75 C74 -143.7(4) . . . . ?
C73 C72 C75 C76 -0.6(5) . . . . ?
C73 C72 C85 C14 -12.2(7) . . . . ?
C73 C72 C85 C84 137.6(4) . . . . ?
C73 C88 C90 C79 -139.1(5) . . . . ?
C73 C88 C90 C82 -2.4(7) . . . . ?
C74 C70 C94 C77 -0.2(6) . . . . ?
C74 C70 C94 C93 -139.1(5) . . . . ?
C74 C70 C96 C1 -7.0(5) . . . . ?
C74 C70 C96 C95 140.0(4) . . . . ?
C74 C75 C76 C77 0.9(6) . . . . ?
C74 C75 C76 C88 144.0(4) . . . . ?
C75 C72 C73 C88 0.4(5) . . . . ?
C75 C72 C73 C89 142.2(4) . . . . ?
C75 C72 C85 C14 -151.0(4) . . . . ?
C75 C72 C85 C84 -1.2(6) . . . . ?
C75 C74 C97 C1 150.9(4) . . . . ?
C75 C74 C97 C84 2.8(6) . . . . ?
C75 C76 C77 C78 139.2(4) . . . . ?
C75 C76 C77 C94 -0.7(7) . . . . ?
C75 C76 C88 C73 -0.3(5) . . . . ?
C75 C76 C88 C90 -144.1(4) . . . . ?
C76 C77 C78 C52 -143.6(4) . . . . ?
C76 C77 C78 C79 0.1(6) . . . . ?
C76 C77 C94 C70 0.3(7) . . . . ?
C76 C77 C94 C93 143.9(4) . . . . ?
C76 C88 C90 C79 0.6(6) . . . . ?
C76 C88 C90 C82 137.3(5) . . . . ?
C77 C76 C88 C73 142.9(4) . . . . ?
C77 C76 C88 C90 -0.9(7) . . . . ?
C77 C78 C79 C80 -137.6(5) . . . . ?
C77 C78 C79 C90 -0.3(7) . . . . ?
C78 C52 C93 C92 142.5(4) . . . . ?
C78 C52 C93 C94 0.3(5) . . . . ?
C78 C77 C94 C70 -143.7(4) . . . . ?
C78 C77 C94 C93 -0.1(5) . . . . ?
C78 C79 C80 C50 0.8(7) . . . . ?
C78 C79 C80 C81 141.9(4) . . . . ?
C78 C79 C90 C82 -140.8(4) . . . . ?
C78 C79 C90 C88 0.0(7) . . . . ?
C79 C80 C81 C64 -142.8(4) . . . . ?
C79 C80 C81 C82 -0.7(5) . . . . ?
C80 C50 C51 C52 3.6(7) . . . . ?
C80 C50 C51 C53 157.0(4) . . . . ?
C80 C79 C90 C82 0.4(5) . . . . ?
C80 C79 C90 C88 141.2(4) . . . . ?
C80 C81 C82 C83 -141.2(4) . . . . ?
C80 C81 C82 C90 1.0(5) . . . . ?
C81 C64 C91 C65 -142.7(4) . . . . ?
C81 C64 C91 C71 0.6(7) . . . . ?
C81 C82 C83 C71 -0.8(7) . . . . ?
C81 C82 C83 C89 139.7(5) . . . . ?
C81 C82 C90 C79 -0.9(5) . . . . ?
C81 C82 C90 C88 -142.1(4) . . . . ?
C82 C83 C89 C15 -156.1(4) . . . . ?
C82 C83 C89 C73 -2.1(7) . . . . ?
C83 C71 C91 C64 0.1(7) . . . . ?
C83 C71 C91 C65 139.5(5) . . . . ?
C83 C82 C90 C79 141.6(4) . . . . ?
C83 C82 C90 C88 0.4(7) . . . . ?
C84 C98 C99 C2 5.4(6) . . . . ?
C84 C98 C99 C31 -137.4(4) . . . . ?
C85 C14 C15 C23 -123.4(4) . . . . ?
C85 C14 C15 C69 114.3(4) . . . . ?
C85 C14 C15 C89 -0.5(5) . . . . ?
C85 C14 C16 C17 67.3(5) . . . . ?
C85 C14 C16 C29 -176.3(4) . . . . ?
C85 C14 C86 C47 -135.7(5) . . . . ?
C85 C14 C86 C98 18.0(5) . . . . ?
C85 C72 C73 C88 -142.7(4) . . . . ?
C85 C72 C73 C89 -0.9(7) . . . . ?
C85 C72 C75 C74 -0.2(6) . . . . ?
C85 C72 C75 C76 142.9(4) . . . . ?
C85 C84 C97 C1 -147.3(4) . . . . ?
C85 C84 C97 C74 -4.2(6) . . . . ?
C85 C84 C98 C86 -0.3(5) . . . . ?
C85 C84 C98 C99 146.0(4) . . . . ?
C86 C14 C15 C23 122.7(4) . . . . ?
C86 C14 C15 C69 0.4(6) . . . . ?
C86 C14 C15 C89 -114.3(4) . . . . ?
C86 C14 C16 C17 176.9(4) . . . . ?
C86 C14 C16 C29 -66.7(4) . . . . ?
C86 C14 C85 C72 134.0(4) . . . . ?
C86 C14 C85 C84 -18.1(4) . . . . ?
C86 C47 C68 C67 142.3(4) . . . . ?
C86 C47 C68 C69 -0.7(7) . . . . ?
C86 C47 C87 C31 1.2(7) . . . . ?
C86 C47 C87 C66 -141.8(4) . . . . ?
C86 C98 C99 C2 146.9(4) . . . . ?
C86 C98 C99 C31 4.0(7) . . . . ?
C87 C31 C57 C56 143.8(4) . . . . ?
C87 C31 C57 C58 -0.3(6) . . . . ?
C87 C31 C99 C2 -150.8(4) . . . . ?
C87 C31 C99 C98 -3.1(6) . . . . ?
C87 C47 C68 C67 0.7(5) . . . . ?
C87 C47 C68 C69 -142.3(5) . . . . ?
C87 C47 C86 C14 151.3(4) . . . . ?
C87 C47 C86 C98 -0.4(7) . . . . ?
C87 C66 C67 C65 144.2(4) . . . . ?
C87 C66 C67 C68 0.8(5) . . . . ?
C88 C73 C89 C15 149.9(4) . . . . ?
C88 C73 C89 C83 -0.1(6) . . . . ?
C88 C76 C77 C78 0.5(6) . . . . ?
C88 C76 C77 C94 -139.4(4) . . . . ?
C89 C15 C23 C22 -69.3(5) . . . . ?
C89 C15 C23 C24 174.8(4) . . . . ?
C89 C15 C69 C68 135.1(5) . . . . ?
C89 C15 C69 C71 -17.3(5) . . . . ?
C89 C73 C88 C76 -141.3(4) . . . . ?
C89 C73 C88 C90 2.3(7) . . . . ?
C90 C79 C80 C50 -141.0(4) . . . . ?
C90 C79 C80 C81 0.2(5) . . . . ?
C90 C82 C83 C71 -138.6(5) . . . . ?
C90 C82 C83 C89 1.9(7) . . . . ?
C91 C64 C81 C80 136.4(5) . . . . ?
C91 C64 C81 C82 -1.4(7) . . . . ?
C91 C65 C67 C66 -136.8(5) . . . . ?
C91 C65 C67 C68 2.0(7) . . . . ?
C91 C71 C83 C82 0.1(7) . . . . ?
C91 C71 C83 C89 -145.3(4) . . . . ?
C92 C30 C32 C33 -67.2(5) . . . . ?
C92 C30 C32 C39 177.2(4) . . . . ?
C92 C30 C53 C45 122.4(4) . . . . ?
C92 C30 C53 C48 -114.8(4) . . . . ?
C92 C30 C53 C51 -1.4(6) . . . . ?
C92 C30 C54 C46 135.2(4) . . . . ?
C92 C30 C54 C55 -18.0(5) . . . . ?
C92 C93 C94 C70 0.3(7) . . . . ?
C92 C93 C94 C77 -142.9(4) . . . . ?
C92 C95 C96 C1 147.3(4) . . . . ?
C92 C95 C96 C70 5.6(7) . . . . ?
C93 C52 C78 C77 -0.3(5) . . . . ?
C93 C52 C78 C79 -143.5(4) . . . . ?
C93 C92 C95 C55 141.9(4) . . . . ?
C93 C92 C95 C96 -4.2(7) . . . . ?
C94 C70 C74 C75 0.4(6) . . . . ?
C94 C70 C74 C97 143.8(4) . . . . ?
C94 C70 C96 C1 -151.1(4) . . . . ?
C94 C70 C96 C95 -4.1(7) . . . . ?
C94 C77 C78 C52 0.3(5) . . . . ?
C94 C77 C78 C79 144.0(4) . . . . ?
C95 C55 C56 C2 -5.1(6) . . . . ?
C95 C55 C56 C57 135.5(4) . . . . ?
C95 C92 C93 C52 -137.0(5) . . . . ?
C95 C92 C93 C94 1.1(7) . . . . ?
C96 C1 C2 C3 121.6(5) . . . . ?
C96 C1 C2 C56 0.8(6) . . . . ?
C96 C1 C2 C99 -122.8(4) . . . . ?
C96 C1 C3 C2 -99.3(5) . . . . ?
C96 C1 C3 C4 13.2(7) . . . . ?
C96 C1 C3 C9 152.0(4) . . . . ?
C96 C1 C97 C74 -11.5(5) . . . . ?
C96 C1 C97 C84 135.0(4) . . . . ?
C96 C70 C74 C75 -143.7(4) . . . . ?
C96 C70 C74 C97 -0.3(5) . . . . ?
C96 C70 C94 C77 140.1(5) . . . . ?
C96 C70 C94 C93 1.2(7) . . . . ?
C97 C1 C2 C3 -115.1(4) . . . . ?
C97 C1 C2 C56 124.1(4) . . . . ?
C97 C1 C2 C99 0.4(5) . . . . ?
C97 C1 C3 C2 101.0(5) . . . . ?
C97 C1 C3 C4 -146.4(4) . . . . ?
C97 C1 C3 C9 -7.7(6) . . . . ?
C97 C1 C96 C70 11.2(5) . . . . ?
C97 C1 C96 C95 -134.1(4) . . . . ?
C97 C74 C75 C72 -0.6(6) . . . . ?
C97 C74 C75 C76 -139.7(4) . . . . ?
C97 C84 C85 C14 156.9(4) . . . . ?
C97 C84 C85 C72 3.4(6) . . . . ?
C97 C84 C98 C86 -144.9(4) . . . . ?
C97 C84 C98 C99 1.4(6) . . . . ?
C98 C84 C85 C14 12.4(5) . . . . ?
C98 C84 C85 C72 -141.1(4) . . . . ?
C98 C84 C97 C1 -7.4(6) . . . . ?
C98 C84 C97 C74 135.8(4) . . . . ?
C99 C2 C3 C1 -102.5(4) . . . . ?
C99 C2 C3 C4 143.5(4) . . . . ?
C99 C2 C3 C9 4.6(6) . . . . ?
C99 C2 C56 C55 134.0(4) . . . . ?
C99 C2 C56 C57 -10.1(4) . . . . ?
C99 C31 C57 C56 0.5(5) . . . . ?
C99 C31 C57 C58 -143.6(4) . . . . ?
C99 C31 C87 C47 0.5(7) . . . . ?
C99 C31 C87 C66 139.8(4) . . . . ?

####################################################################### 
# 
# 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_2659-sr
_database_code_depnum_ccdc_archive 'CCDC 1444242'
_audit_update_record             
;
2015-12-25 deposited with the CCDC.
2016-05-04 downloaded from the CCDC.
;
_audit_creation_date             2015-05-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        'compound 3'
_chemical_formula_moiety         'C110 H56 O8'
_chemical_formula_sum            'C110 H56 O8'
_chemical_formula_weight         1505.54
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C110 H36 O8'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.1171(5)
_cell_length_b                   17.2567(7)
_cell_length_c                   18.6353(6)
_cell_angle_alpha                101.068(3)
_cell_angle_beta                 102.967(3)
_cell_angle_gamma                96.525(3)
_cell_volume                     4283.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6412
_cell_measurement_temperature    100.03(17)
_cell_measurement_theta_max      28.8880
_cell_measurement_theta_min      3.4100
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.986
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.1140
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28855
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.019
_diffrn_reflns_theta_min         2.921
_diffrn_ambient_temperature      100.03(17)
_diffrn_detector_area_resol_mean 10.3914
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -11.00   80.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -       10.7017   57.0000  150.0000 91

#__ type_ start__ end____ width___ exp.time_
  2 omega  -60.00   37.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -       10.7017  -57.0000    0.0000 97

#__ type_ start__ end____ width___ exp.time_
  3 omega   -9.00   80.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -       10.7017   38.0000  -60.0000 89
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0263852000
_diffrn_orient_matrix_UB_12      0.0369768000
_diffrn_orient_matrix_UB_13      -0.0013747000
_diffrn_orient_matrix_UB_21      0.0322887000
_diffrn_orient_matrix_UB_22      0.0013604000
_diffrn_orient_matrix_UB_23      0.0355412000
_diffrn_orient_matrix_UB_31      0.0315108000
_diffrn_orient_matrix_UB_32      -0.0208169000
_diffrn_orient_matrix_UB_33      -0.0184805000
_diffrn_radiation_monochromator  mirror
_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                8950
_reflns_number_total             16725
_reflns_odcompleteness_completeness 99.13
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.97
_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, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.980
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1069
_refine_ls_number_reflns         16725
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1302
_refine_ls_R_factor_gt           0.0745
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1093P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2014
_refine_ls_wR_factor_ref         0.2242
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C14) = Uanis(C17)
3.a Riding coordinates:
 C23(H23), C24(H24), C37(H37), C38(H38)
3.b Aromatic/amide H refined with riding coordinates:
 C26(H26), C27(H27), C28(H28), C29(H29), C33(H33), C34(H34), C35(H35),
 C36(H36), C41(H41), C42(H42), C43(H43), C44(H44), C46(H46), C47(H47), C48(H48),
  C49(H49)
3.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C),
 C17(H17A,H17B,H17C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
C1 C 0.4456(2) -0.0221(2) 0.19686(17) 0.0188(7) Uani 1 1 d . . . . .
C2 C 0.4872(2) -0.0563(2) 0.13042(17) 0.0194(7) Uani 1 1 d . . . . .
C3 C 0.6308(3) -0.1137(2) 0.10400(18) 0.0275(9) Uani 1 1 d . . . . .
C4 C 0.7216(3) -0.1246(3) 0.1588(2) 0.0496(13) Uani 1 1 d . . . . .
H4A H 0.7502 -0.0738 0.1952 0.074 Uiso 1 1 calc GR . . . .
H4B H 0.7698 -0.1417 0.1312 0.074 Uiso 1 1 calc GR . . . .
H4C H 0.7040 -0.1654 0.1857 0.074 Uiso 1 1 calc GR . . . .
C5 C 0.5725(3) -0.1942(2) 0.0576(2) 0.0391(11) Uani 1 1 d . . . . .
H5A H 0.5541 -0.2268 0.0914 0.059 Uiso 1 1 calc GR . . . .
H5B H 0.6130 -0.2218 0.0280 0.059 Uiso 1 1 calc GR . . . .
H5C H 0.5128 -0.1858 0.0233 0.059 Uiso 1 1 calc GR . . . .
C6 C 0.6541(3) -0.0568(3) 0.0564(2) 0.0379(10) Uani 1 1 d . . . . .
H6A H 0.5931 -0.0511 0.0219 0.057 Uiso 1 1 calc GR . . . .
H6B H 0.6990 -0.0777 0.0271 0.057 Uiso 1 1 calc GR . . . .
H6C H 0.6856 -0.0045 0.0892 0.057 Uiso 1 1 calc GR . . . .
C7 C 0.3774(2) -0.0877(2) 0.21060(16) 0.0209(8) Uani 1 1 d . . . . .
C8 C 0.2575(3) -0.1185(2) 0.28246(19) 0.0282(9) Uani 1 1 d . . . . .
C9 C 0.2152(4) -0.0630(3) 0.3354(3) 0.0591(14) Uani 1 1 d . . . . .
H9A H 0.2684 -0.0327 0.3785 0.089 Uiso 1 1 calc GR . . . .
H9B H 0.1671 -0.0945 0.3536 0.089 Uiso 1 1 calc GR . . . .
H9C H 0.1827 -0.0259 0.3085 0.089 Uiso 1 1 calc GR . . . .
C10 C 0.3207(3) -0.1672(3) 0.3258(2) 0.0419(11) Uani 1 1 d . . . . .
H10A H 0.3505 -0.2011 0.2916 0.063 Uiso 1 1 calc GR . . . .
H10B H 0.2799 -0.2010 0.3479 0.063 Uiso 1 1 calc GR . . . .
H10C H 0.3727 -0.1313 0.3663 0.063 Uiso 1 1 calc GR . . . .
C11 C 0.1790(3) -0.1695(3) 0.2159(2) 0.0428(11) Uani 1 1 d . . . . .
H11A H 0.1422 -0.1348 0.1883 0.064 Uiso 1 1 calc GR . . . .
H11B H 0.1338 -0.2039 0.2340 0.064 Uiso 1 1 calc GR . . . .
H11C H 0.2101 -0.2029 0.1822 0.064 Uiso 1 1 calc GR . . . .
C12 C 0.2933(3) 0.3442(2) 0.15117(18) 0.0275(9) Uani 1 1 d . . . . .
C13 C 0.2142(3) 0.2894(2) 0.08637(19) 0.0275(9) Uani 1 1 d . . . . .
C14 C 0.0660(4) 0.2987(4) -0.0096(3) 0.0790(14) Uani 1 1 d . . . . .
C15 C -0.0058(4) 0.2494(5) 0.0130(3) 0.109(3) Uani 1 1 d . . . . .
H15A H 0.0182 0.1998 0.0205 0.164 Uiso 1 1 calc GR . . . .
H15B H -0.0679 0.2367 -0.0264 0.164 Uiso 1 1 calc GR . . . .
H15C H -0.0169 0.2782 0.0604 0.164 Uiso 1 1 calc GR . . . .
C16 C 0.1001(4) 0.2593(5) -0.0750(2) 0.089(2) Uani 1 1 d . . . . .
H16A H 0.1157 0.2069 -0.0681 0.134 Uiso 1 1 calc GR . . . .
H16B H 0.1591 0.2926 -0.0785 0.134 Uiso 1 1 calc GR . . . .
H16C H 0.0480 0.2523 -0.1215 0.134 Uiso 1 1 calc GR . . . .
C17 C 0.0355(4) 0.3765(4) -0.0304(3) 0.0790(14) Uani 1 1 d . . . . .
H17A H -0.0155 0.3630 -0.0782 0.119 Uiso 1 1 calc GR . . . .
H17B H 0.0930 0.4103 -0.0358 0.119 Uiso 1 1 calc GR . . . .
H17C H 0.0096 0.4055 0.0096 0.119 Uiso 1 1 calc GR . . . .
C18 C 0.2878(3) 0.4322(3) 0.1556(2) 0.0305(9) Uani 1 1 d . . . . .
C19 C 0.2364(3) 0.5482(2) 0.2264(2) 0.0396(10) Uani 1 1 d . . . . .
C20 C 0.1988(4) 0.5547(3) 0.2952(2) 0.0647(16) Uani 1 1 d . . . . .
H20A H 0.2440 0.5359 0.3338 0.097 Uiso 1 1 calc GR . . . .
H20B H 0.1335 0.5218 0.2826 0.097 Uiso 1 1 calc GR . . . .
H20C H 0.1940 0.6107 0.3147 0.097 Uiso 1 1 calc GR . . . .
C21 C 0.1635(3) 0.5653(3) 0.1613(2) 0.0457(12) Uani 1 1 d . . . . .
H21A H 0.1019 0.5276 0.1498 0.069 Uiso 1 1 calc GR . . . .
H21B H 0.1905 0.5593 0.1169 0.069 Uiso 1 1 calc GR . . . .
H21C H 0.1506 0.6201 0.1748 0.069 Uiso 1 1 calc GR . . . .
C22 C 0.3364(4) 0.5985(3) 0.2461(4) 0.0791(19) Uani 1 1 d . . . . .
H22A H 0.3308 0.6550 0.2618 0.119 Uiso 1 1 calc GR . . . .
H22B H 0.3639 0.5909 0.2019 0.119 Uiso 1 1 calc GR . . . .
H22C H 0.3800 0.5824 0.2876 0.119 Uiso 1 1 calc GR . . . .
C23 C 0.3427(2) 0.3074(2) 0.54216(16) 0.0182(7) Uani 1 1 d . . . . .
H23 H 0.3615 0.3647 0.5701 0.022 Uiso 1 1 d R . . . .
C24 C 0.2860(2) 0.1588(2) 0.47416(17) 0.0193(7) Uani 1 1 d . . . . .
H24 H 0.2612 0.1009 0.4500 0.023 Uiso 1 1 d R . . . .
C25 C 0.3641(2) 0.2515(2) 0.59428(16) 0.0178(7) Uani 1 1 d . . . . .
C26 C 0.4100(2) 0.2728(2) 0.67047(17) 0.0228(8) Uani 1 1 d . . . . .
H26 H 0.4309 0.3276 0.6954 0.027 Uiso 1 1 calc R . . . .
C27 C 0.4255(3) 0.2130(2) 0.71053(18) 0.0250(8) Uani 1 1 d . . . . .
H27 H 0.4577 0.2270 0.7629 0.030 Uiso 1 1 calc R . . . .
C28 C 0.3940(3) 0.1330(2) 0.67404(18) 0.0265(9) Uani 1 1 d . . . . .
H28 H 0.4031 0.0925 0.7019 0.032 Uiso 1 1 calc R . . . .
C29 C 0.3494(3) 0.1118(2) 0.59761(17) 0.0221(8) Uani 1 1 d . . . . .
H29 H 0.3296 0.0569 0.5728 0.026 Uiso 1 1 calc R . . . .
C30 C 0.3336(2) 0.1704(2) 0.55716(17) 0.0188(8) Uani 1 1 d . . . . .
C31 C 0.2046(2) 0.2076(2) 0.46403(17) 0.0207(8) Uani 1 1 d . . . . .
C32 C 0.2349(2) 0.2878(2) 0.50061(17) 0.0194(8) Uani 1 1 d . . . . .
C33 C 0.1696(3) 0.3420(2) 0.49457(19) 0.0268(8) Uani 1 1 d . . . . .
H33 H 0.1898 0.3969 0.5193 0.032 Uiso 1 1 calc R . . . .
C34 C 0.0727(3) 0.3133(2) 0.4508(2) 0.0345(10) Uani 1 1 d . . . . .
H34 H 0.0266 0.3492 0.4465 0.041 Uiso 1 1 calc R . . . .
C35 C 0.0435(3) 0.2341(3) 0.4140(2) 0.0380(11) Uani 1 1 d . . . . .
H35 H -0.0220 0.2159 0.3838 0.046 Uiso 1 1 calc R . . . .
C36 C 0.1098(3) 0.1807(2) 0.4209(2) 0.0326(9) Uani 1 1 d . . . . .
H36 H 0.0896 0.1259 0.3959 0.039 Uiso 1 1 calc R . . . .
C37 C 0.7667(2) 0.2167(2) 0.12068(17) 0.0177(7) Uani 1 1 d . . . . .
H37 H 0.7469 0.1596 0.0922 0.021 Uiso 1 1 d R . . . .
C38 C 0.8259(2) 0.3651(2) 0.18862(17) 0.0204(8) Uani 1 1 d . . . . .
H38 H 0.8517 0.4229 0.2127 0.024 Uiso 1 1 d R . . . .
C39 C 0.9063(2) 0.3146(2) 0.19763(17) 0.0205(8) Uani 1 1 d . . . . .
C40 C 0.8742(2) 0.2344(2) 0.16109(17) 0.0204(8) Uani 1 1 d . . . . .
C41 C 0.9393(3) 0.1802(2) 0.16687(18) 0.0254(8) Uani 1 1 d . . . . .
H41 H 0.9176 0.1252 0.1432 0.030 Uiso 1 1 calc R . . . .
C42 C 1.0370(3) 0.2071(2) 0.2077(2) 0.0327(9) Uani 1 1 d . . . . .
H42 H 1.0823 0.1704 0.2112 0.039 Uiso 1 1 calc R . . . .
C43 C 1.0681(3) 0.2869(2) 0.2430(2) 0.0340(10) Uani 1 1 d . . . . .
H43 H 1.1347 0.3048 0.2708 0.041 Uiso 1 1 calc R . . . .
C44 C 1.0025(3) 0.3414(2) 0.23807(19) 0.0276(9) Uani 1 1 d . . . . .
H44 H 1.0239 0.3963 0.2624 0.033 Uiso 1 1 calc R . . . .
C45 C 0.7769(2) 0.3533(2) 0.10632(18) 0.0203(8) Uani 1 1 d . . . . .
C46 C 0.7599(3) 0.4128(2) 0.06766(18) 0.0245(8) Uani 1 1 d . . . . .
H46 H 0.7806 0.4675 0.0930 0.029 Uiso 1 1 calc R . . . .
C47 C 0.7120(3) 0.3921(2) -0.0092(2) 0.0338(9) Uani 1 1 d . . . . .
H47 H 0.6995 0.4327 -0.0364 0.041 Uiso 1 1 calc R . . . .
C48 C 0.6830(3) 0.3129(2) -0.04531(19) 0.0321(9) Uani 1 1 d . . . . .
H48 H 0.6517 0.2993 -0.0978 0.039 Uiso 1 1 calc R . . . .
C49 C 0.6984(2) 0.2526(2) -0.00720(18) 0.0240(8) Uani 1 1 d . . . . .
H49 H 0.6771 0.1980 -0.0327 0.029 Uiso 1 1 calc R . . . .
C50 C 0.7455(2) 0.2731(2) 0.06907(18) 0.0201(8) Uani 1 1 d . . . . .
C51 C 0.3971(2) 0.3238(2) 0.17086(16) 0.0184(7) Uani 1 1 d . . . . .
C52 C 0.3258(2) 0.3155(2) 0.22427(17) 0.0182(7) Uani 1 1 d . . . . .
C53 C 0.3021(2) 0.2337(2) 0.23685(16) 0.0167(7) Uani 1 1 d . . . . .
C54 C 0.3326(2) 0.1672(2) 0.20009(16) 0.0154(7) Uani 1 1 d . . . . .
C55 C 0.3983(2) 0.1755(2) 0.15064(16) 0.0170(7) Uani 1 1 d . . . . .
C56 C 0.4329(2) 0.2494(2) 0.14036(15) 0.0169(7) Uani 1 1 d . . . . .
C57 C 0.4632(2) 0.1177(2) 0.15816(16) 0.0178(7) Uani 1 1 d . . . . .
C58 C 0.4297(2) 0.0642(2) 0.20487(15) 0.0162(7) Uani 1 1 d . . . . .
C59 C 0.3555(2) 0.1044(2) 0.23721(16) 0.0158(7) Uani 1 1 d . . . . .
C60 C 0.3544(2) 0.1128(2) 0.31315(17) 0.0178(7) Uani 1 1 d . . . . .
C61 C 0.4325(2) 0.08947(19) 0.36686(16) 0.0164(7) Uani 1 1 d . . . . .
C62 C 0.5093(2) 0.05787(19) 0.34443(16) 0.0166(7) Uani 1 1 d . . . . .
C63 C 0.5147(2) 0.0393(2) 0.26286(16) 0.0160(7) Uani 1 1 d . . . . .
C64 C 0.6168(2) 0.0723(2) 0.26511(16) 0.0179(7) Uani 1 1 d . . . . .
C65 C 0.6399(2) 0.11527(19) 0.21411(16) 0.0158(7) Uani 1 1 d . . . . .
C66 C 0.5617(2) 0.1388(2) 0.16039(15) 0.0158(7) Uani 1 1 d . . . . .
C67 C 0.5971(2) 0.2152(2) 0.14993(16) 0.0171(7) Uani 1 1 d . . . . .
C68 C 0.5347(2) 0.26956(19) 0.14173(16) 0.0150(7) Uani 1 1 d . . . . .
C69 C 0.5678(2) 0.3549(2) 0.18034(16) 0.0174(7) Uani 1 1 d . . . . .
C70 C 0.4864(2) 0.3856(2) 0.20291(16) 0.0174(7) Uani 1 1 d . . . . .
C71 C 0.5017(2) 0.4396(2) 0.27143(17) 0.0178(7) Uani 1 1 d . . . . .
C72 C 0.4355(2) 0.4308(2) 0.32096(17) 0.0176(7) Uani 1 1 d . . . . .
C73 C 0.3560(2) 0.3690(2) 0.29995(16) 0.0160(7) Uani 1 1 d . . . . .
C74 C 0.3333(2) 0.3257(2) 0.35317(17) 0.0167(7) Uani 1 1 d . . . . .
C75 C 0.3006(2) 0.2407(2) 0.31441(16) 0.0159(7) Uani 1 1 d . . . . .
C76 C 0.3244(2) 0.1817(2) 0.35168(17) 0.0173(7) Uani 1 1 d . . . . .
C77 C 0.3663(2) 0.1954(2) 0.43699(16) 0.0170(7) Uani 1 1 d . . . . .
C78 C 0.4497(2) 0.1453(2) 0.43833(16) 0.0174(7) Uani 1 1 d . . . . .
C79 C 0.5427(2) 0.1700(2) 0.48314(16) 0.0182(7) Uani 1 1 d . . . . .
C80 C 0.6244(2) 0.1411(2) 0.45923(16) 0.0178(7) Uani 1 1 d . . . . .
C81 C 0.6079(2) 0.08637(19) 0.39067(16) 0.0164(7) Uani 1 1 d . . . . .
C82 C 0.6740(2) 0.0947(2) 0.34189(17) 0.0178(7) Uani 1 1 d . . . . .
C83 C 0.7532(2) 0.1564(2) 0.36370(16) 0.0174(7) Uani 1 1 d . . . . .
C84 C 0.7774(2) 0.1993(2) 0.30936(17) 0.0179(7) Uani 1 1 d . . . . .
C85 C 0.7220(2) 0.1783(2) 0.23595(16) 0.0168(7) Uani 1 1 d . . . . .
C86 C 0.7081(2) 0.23653(19) 0.18387(16) 0.0172(7) Uani 1 1 d . . . . .
C87 C 0.7456(2) 0.3294(2) 0.22605(17) 0.0183(7) Uani 1 1 d . . . . .
C88 C 0.6629(2) 0.37912(19) 0.22460(16) 0.0161(7) Uani 1 1 d . . . . .
C89 C 0.6784(2) 0.43393(19) 0.29554(16) 0.0169(7) Uani 1 1 d . . . . .
C90 C 0.6005(2) 0.4646(2) 0.31895(17) 0.0183(7) Uani 1 1 d . . . . .
C91 C 0.5962(2) 0.4720(2) 0.39750(17) 0.0187(7) Uani 1 1 d . . . . .
C92 C 0.4944(2) 0.45067(19) 0.39709(16) 0.0169(7) Uani 1 1 d . . . . .
C93 C 0.4709(2) 0.40743(19) 0.44936(16) 0.0174(7) Uani 1 1 d . . . . .
C94 C 0.3885(2) 0.34504(19) 0.42753(16) 0.0162(7) Uani 1 1 d . . . . .
C95 C 0.4026(2) 0.28690(19) 0.47926(16) 0.0158(7) Uani 1 1 d . . . . .
C96 C 0.5128(2) 0.3094(2) 0.51504(16) 0.0171(7) Uani 1 1 d . . . . .
C97 C 0.5483(2) 0.38569(19) 0.50335(16) 0.0169(7) Uani 1 1 d . . . . .
C98 C 0.6464(2) 0.4075(2) 0.50357(16) 0.0185(7) Uani 1 1 d . . . . .
C99 C 0.7138(2) 0.3505(2) 0.51265(16) 0.0185(8) Uani 1 1 d . . . . .
C100 C 0.6779(2) 0.2755(2) 0.52165(16) 0.0176(7) Uani 1 1 d . . . . .
C101 C 0.5763(2) 0.2546(2) 0.52287(16) 0.0182(7) Uani 1 1 d . . . . .
C102 C 0.7082(2) 0.2048(2) 0.48314(16) 0.0192(8) Uani 1 1 d . . . . .
C103 C 0.7714(2) 0.2133(2) 0.43585(16) 0.0190(8) Uani 1 1 d . . . . .
C104 C 0.8062(2) 0.2916(2) 0.42610(16) 0.0186(7) Uani 1 1 d . . . . .
C105 C 0.8108(2) 0.2842(2) 0.34827(17) 0.0195(8) Uani 1 1 d . . . . .
C106 C 0.7873(2) 0.3425(2) 0.31153(17) 0.0177(7) Uani 1 1 d . . . . .
C107 C 0.7556(2) 0.4115(2) 0.34943(17) 0.0196(8) Uani 1 1 d . . . . .
C108 C 0.7528(2) 0.4207(2) 0.42512(17) 0.0194(7) Uani 1 1 d . . . . .
C109 C 0.6705(2) 0.4511(2) 0.44880(16) 0.0191(8) Uani 1 1 d . . . . .
C110 C 0.7786(2) 0.3595(2) 0.46414(16) 0.0191(8) Uani 1 1 d . . . . .
O1 O 0.57295(16) -0.07800(14) 0.15612(11) 0.0213(5) Uani 1 1 d . . . . .
O2 O 0.44337(17) -0.06203(14) 0.06645(11) 0.0243(6) Uani 1 1 d . . . . .
O3 O 0.32187(17) -0.06170(14) 0.25580(12) 0.0244(6) Uani 1 1 d . . . . .
O4 O 0.37683(18) -0.15676(14) 0.18190(13) 0.0292(6) Uani 1 1 d . . . . .
O5 O 0.1532(2) 0.33298(18) 0.05664(14) 0.0491(9) Uani 1 1 d . . . . .
O6 O 0.2114(2) 0.21944(19) 0.06699(17) 0.0531(9) Uani 1 1 d . . . . .
O7 O 0.24527(18) 0.46130(15) 0.20825(12) 0.0301(6) Uani 1 1 d . . . . .
O8 O 0.3201(2) 0.4676(2) 0.11386(19) 0.0586(9) 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
C1 C2 1.533(4) . ?
C1 C7 1.499(5) . ?
C1 C58 1.516(5) . ?
C1 C63 1.521(4) . ?
C2 O1 1.321(4) . ?
C2 O2 1.193(4) . ?
C3 C4 1.504(5) . ?
C3 C5 1.521(5) . ?
C3 C6 1.501(6) . ?
C3 O1 1.494(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 O3 1.325(4) . ?
C7 O4 1.208(4) . ?
C8 C9 1.510(5) . ?
C8 C10 1.504(6) . ?
C8 C11 1.511(5) . ?
C8 O3 1.490(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.521(5) . ?
C12 C18 1.516(5) . ?
C12 C51 1.526(5) . ?
C12 C52 1.531(5) . ?
C13 O5 1.306(4) . ?
C13 O6 1.186(5) . ?
C14 C15 1.436(9) . ?
C14 C16 1.482(8) . ?
C14 C17 1.549(8) . ?
C14 O5 1.504(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 O7 1.311(4) . ?
C18 O8 1.211(5) . ?
C19 C20 1.484(6) . ?
C19 C21 1.505(6) . ?
C19 C22 1.499(7) . ?
C19 O7 1.499(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 1.0000 . ?
C23 C25 1.502(5) . ?
C23 C32 1.511(4) . ?
C23 C95 1.603(4) . ?
C24 H24 1.0000 . ?
C24 C30 1.506(4) . ?
C24 C31 1.500(5) . ?
C24 C77 1.588(5) . ?
C25 C26 1.380(4) . ?
C25 C30 1.407(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.394(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.390(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.380(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.382(5) . ?
C31 C32 1.390(5) . ?
C31 C36 1.374(5) . ?
C32 C33 1.389(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.403(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.377(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.388(5) . ?
C36 H36 0.9500 . ?
C37 H37 1.0000 . ?
C37 C40 1.502(4) . ?
C37 C50 1.504(5) . ?
C37 C86 1.593(4) . ?
C38 H38 0.9999 . ?
C38 C39 1.509(5) . ?
C38 C45 1.498(4) . ?
C38 C87 1.585(5) . ?
C39 C40 1.393(5) . ?
C39 C44 1.374(5) . ?
C40 C41 1.386(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.394(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.381(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.395(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.376(5) . ?
C45 C50 1.395(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.396(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.372(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.379(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.385(4) . ?
C51 C52 1.580(4) . ?
C51 C56 1.492(4) . ?
C51 C70 1.482(5) . ?
C52 C53 1.488(5) . ?
C52 C73 1.471(4) . ?
C53 C54 1.384(4) . ?
C53 C75 1.432(4) . ?
C54 C55 1.461(4) . ?
C54 C59 1.423(5) . ?
C55 C56 1.377(5) . ?
C55 C57 1.435(4) . ?
C56 C68 1.432(4) . ?
C57 C58 1.492(5) . ?
C57 C66 1.386(5) . ?
C58 C59 1.492(4) . ?
C58 C63 1.584(4) . ?
C59 C60 1.398(4) . ?
C60 C61 1.463(4) . ?
C60 C76 1.425(4) . ?
C61 C62 1.378(4) . ?
C61 C78 1.438(4) . ?
C62 C63 1.513(4) . ?
C62 C81 1.436(4) . ?
C63 C64 1.476(5) . ?
C64 C65 1.384(5) . ?
C64 C82 1.431(4) . ?
C65 C66 1.466(4) . ?
C65 C85 1.422(5) . ?
C66 C67 1.420(5) . ?
C67 C68 1.365(4) . ?
C67 C86 1.525(4) . ?
C68 C69 1.481(4) . ?
C69 C70 1.431(4) . ?
C69 C88 1.378(4) . ?
C70 C71 1.386(4) . ?
C71 C72 1.468(5) . ?
C71 C90 1.441(4) . ?
C72 C73 1.386(5) . ?
C72 C92 1.429(4) . ?
C73 C74 1.420(5) . ?
C74 C75 1.475(4) . ?
C74 C94 1.385(4) . ?
C75 C76 1.370(5) . ?
C76 C77 1.528(4) . ?
C77 C78 1.536(4) . ?
C77 C95 1.592(4) . ?
C78 C79 1.358(4) . ?
C79 C80 1.434(4) . ?
C79 C101 1.475(5) . ?
C80 C81 1.389(4) . ?
C80 C102 1.445(5) . ?
C81 C82 1.455(5) . ?
C82 C83 1.382(5) . ?
C83 C84 1.441(5) . ?
C83 C103 1.455(4) . ?
C84 C85 1.371(4) . ?
C84 C105 1.476(5) . ?
C85 C86 1.525(5) . ?
C86 C87 1.614(4) . ?
C87 C88 1.524(4) . ?
C87 C106 1.531(4) . ?
C88 C89 1.426(4) . ?
C89 C90 1.393(4) . ?
C89 C107 1.449(5) . ?
C90 C91 1.460(4) . ?
C91 C92 1.440(5) . ?
C91 C109 1.382(5) . ?
C92 C93 1.409(5) . ?
C93 C94 1.418(5) . ?
C93 C97 1.446(4) . ?
C94 C95 1.518(5) . ?
C95 C96 1.522(4) . ?
C96 C97 1.428(5) . ?
C96 C101 1.381(4) . ?
C97 C98 1.392(5) . ?
C98 C99 1.451(5) . ?
C98 C109 1.454(5) . ?
C99 C100 1.389(5) . ?
C99 C110 1.440(5) . ?
C100 C101 1.444(5) . ?
C100 C102 1.452(4) . ?
C102 C103 1.403(5) . ?
C103 C104 1.444(5) . ?
C104 C105 1.448(4) . ?
C104 C110 1.391(4) . ?
C105 C106 1.352(5) . ?
C106 C107 1.433(4) . ?
C107 C108 1.399(4) . ?
C108 C109 1.449(4) . ?
C108 C110 1.428(5) . ?

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
C7 C1 C2 108.9(3) . . ?
C7 C1 C58 124.7(3) . . ?
C7 C1 C63 120.5(3) . . ?
C58 C1 C2 116.1(3) . . ?
C58 C1 C63 62.9(2) . . ?
C63 C1 C2 117.6(3) . . ?
O1 C2 C1 109.7(3) . . ?
O2 C2 C1 121.7(3) . . ?
O2 C2 O1 128.5(3) . . ?
C4 C3 C5 110.9(4) . . ?
C6 C3 C4 112.1(4) . . ?
C6 C3 C5 113.1(3) . . ?
O1 C3 C4 101.7(2) . . ?
O1 C3 C5 108.3(3) . . ?
O1 C3 C6 110.1(3) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O3 C7 C1 113.7(3) . . ?
O4 C7 C1 120.4(3) . . ?
O4 C7 O3 125.9(3) . . ?
C9 C8 C11 112.4(4) . . ?
C10 C8 C9 109.9(3) . . ?
C10 C8 C11 112.9(3) . . ?
O3 C8 C9 102.5(3) . . ?
O3 C8 C10 108.9(3) . . ?
O3 C8 C11 109.7(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C51 120.0(3) . . ?
C13 C12 C52 118.3(3) . . ?
C18 C12 C13 112.9(3) . . ?
C18 C12 C51 115.4(3) . . ?
C18 C12 C52 119.2(3) . . ?
C51 C12 C52 62.2(2) . . ?
O5 C13 C12 108.3(3) . . ?
O6 C13 C12 124.3(3) . . ?
O6 C13 O5 127.3(4) . . ?
C15 C14 C16 115.7(6) . . ?
C15 C14 C17 116.0(6) . . ?
C15 C14 O5 109.7(5) . . ?
C16 C14 C17 104.3(5) . . ?
C16 C14 O5 109.6(4) . . ?
O5 C14 C17 100.4(4) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O7 C18 C12 111.7(3) . . ?
O8 C18 C12 121.2(3) . . ?
O8 C18 O7 127.2(4) . . ?
C20 C19 C21 112.1(4) . . ?
C20 C19 C22 109.2(4) . . ?
C20 C19 O7 102.0(3) . . ?
C22 C19 C21 114.6(4) . . ?
O7 C19 C21 108.4(3) . . ?
O7 C19 C22 109.8(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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 . . ?
C25 C23 H23 111.6 . . ?
C25 C23 C32 108.9(3) . . ?
C25 C23 C95 106.7(2) . . ?
C32 C23 H23 111.6 . . ?
C32 C23 C95 106.1(2) . . ?
C95 C23 H23 111.6 . . ?
C30 C24 H24 111.2 . . ?
C30 C24 C77 107.2(3) . . ?
C31 C24 H24 111.3 . . ?
C31 C24 C30 109.4(2) . . ?
C31 C24 C77 106.1(3) . . ?
C77 C24 H24 111.4 . . ?
C26 C25 C23 126.6(3) . . ?
C26 C25 C30 120.5(3) . . ?
C30 C25 C23 112.9(3) . . ?
C25 C26 H26 120.4 . . ?
C25 C26 C27 119.3(3) . . ?
C27 C26 H26 120.4 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.2(3) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.5(3) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0(3) . . ?
C30 C29 H29 120.0 . . ?
C25 C30 C24 113.0(3) . . ?
C29 C30 C24 127.4(3) . . ?
C29 C30 C25 119.6(3) . . ?
C32 C31 C24 113.2(3) . . ?
C36 C31 C24 126.2(3) . . ?
C36 C31 C32 120.6(3) . . ?
C31 C32 C23 113.4(3) . . ?
C33 C32 C23 126.0(3) . . ?
C33 C32 C31 120.6(3) . . ?
C32 C33 H33 121.0 . . ?
C32 C33 C34 118.0(3) . . ?
C34 C33 H33 121.0 . . ?
C33 C34 H34 119.4 . . ?
C35 C34 C33 121.2(3) . . ?
C35 C34 H34 119.4 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0(3) . . ?
C36 C35 H35 120.0 . . ?
C31 C36 C35 119.6(3) . . ?
C31 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C40 C37 H37 111.3 . . ?
C40 C37 C50 109.2(3) . . ?
C40 C37 C86 106.4(2) . . ?
C50 C37 H37 111.3 . . ?
C50 C37 C86 107.1(2) . . ?
C86 C37 H37 111.4 . . ?
C39 C38 H38 111.6 . . ?
C39 C38 C87 106.1(3) . . ?
C45 C38 H38 111.6 . . ?
C45 C38 C39 109.1(2) . . ?
C45 C38 C87 106.4(3) . . ?
C87 C38 H38 111.6 . . ?
C40 C39 C38 113.3(3) . . ?
C44 C39 C38 125.6(3) . . ?
C44 C39 C40 121.1(3) . . ?
C39 C40 C37 113.1(3) . . ?
C41 C40 C37 127.1(3) . . ?
C41 C40 C39 119.7(3) . . ?
C40 C41 H41 120.3 . . ?
C40 C41 C42 119.5(3) . . ?
C42 C41 H41 120.3 . . ?
C41 C42 H42 119.9 . . ?
C43 C42 C41 120.2(3) . . ?
C43 C42 H42 119.9 . . ?
C42 C43 H43 119.7 . . ?
C42 C43 C44 120.5(3) . . ?
C44 C43 H43 119.7 . . ?
C39 C44 C43 119.0(3) . . ?
C39 C44 H44 120.5 . . ?
C43 C44 H44 120.5 . . ?
C46 C45 C38 126.2(3) . . ?
C46 C45 C50 120.1(3) . . ?
C50 C45 C38 113.7(3) . . ?
C45 C46 H46 120.3 . . ?
C45 C46 C47 119.4(3) . . ?
C47 C46 H46 120.3 . . ?
C46 C47 H47 120.1 . . ?
C48 C47 C46 119.8(4) . . ?
C48 C47 H47 120.1 . . ?
C47 C48 H48 119.2 . . ?
C47 C48 C49 121.6(3) . . ?
C49 C48 H48 119.2 . . ?
C48 C49 H49 120.7 . . ?
C48 C49 C50 118.6(3) . . ?
C50 C49 H49 120.7 . . ?
C45 C50 C37 112.8(3) . . ?
C49 C50 C37 126.7(3) . . ?
C49 C50 C45 120.5(3) . . ?
C12 C51 C52 59.0(2) . . ?
C56 C51 C12 128.5(3) . . ?
C56 C51 C52 116.2(3) . . ?
C70 C51 C12 123.0(3) . . ?
C70 C51 C52 115.8(2) . . ?
C70 C51 C56 105.5(3) . . ?
C12 C52 C51 58.8(2) . . ?
C53 C52 C12 127.6(3) . . ?
C53 C52 C51 115.5(3) . . ?
C73 C52 C12 123.8(3) . . ?
C73 C52 C51 116.5(3) . . ?
C73 C52 C53 105.6(3) . . ?
C54 C53 C52 123.4(3) . . ?
C54 C53 C75 118.8(3) . . ?
C75 C53 C52 108.4(3) . . ?
C53 C54 C55 120.5(3) . . ?
C53 C54 C59 120.4(3) . . ?
C59 C54 C55 108.9(3) . . ?
C56 C55 C54 121.3(3) . . ?
C56 C55 C57 119.6(3) . . ?
C57 C55 C54 108.0(3) . . ?
C55 C56 C51 122.6(3) . . ?
C55 C56 C68 119.8(3) . . ?
C68 C56 C51 108.6(3) . . ?
C55 C57 C58 108.5(3) . . ?
C66 C57 C55 119.5(3) . . ?
C66 C57 C58 122.6(3) . . ?
C1 C58 C63 58.7(2) . . ?
C57 C58 C1 123.3(3) . . ?
C57 C58 C59 104.8(3) . . ?
C57 C58 C63 115.4(3) . . ?
C59 C58 C1 129.1(3) . . ?
C59 C58 C63 116.4(2) . . ?
C54 C59 C58 108.5(3) . . ?
C60 C59 C54 119.6(3) . . ?
C60 C59 C58 122.4(3) . . ?
C59 C60 C61 121.1(3) . . ?
C59 C60 C76 120.1(3) . . ?
C76 C60 C61 108.2(3) . . ?
C62 C61 C60 121.3(3) . . ?
C62 C61 C78 120.5(3) . . ?
C78 C61 C60 107.6(3) . . ?
C61 C62 C63 122.8(3) . . ?
C61 C62 C81 118.9(3) . . ?
C81 C62 C63 107.6(3) . . ?
C1 C63 C58 58.4(2) . . ?
C62 C63 C1 127.8(3) . . ?
C62 C63 C58 115.5(2) . . ?
C64 C63 C1 124.6(2) . . ?
C64 C63 C58 116.6(3) . . ?
C64 C63 C62 104.8(2) . . ?
C65 C64 C63 123.0(3) . . ?
C65 C64 C82 118.9(3) . . ?
C82 C64 C63 109.3(3) . . ?
C64 C65 C66 120.3(3) . . ?
C64 C65 C85 121.1(3) . . ?
C85 C65 C66 107.4(3) . . ?
C57 C66 C65 121.4(3) . . ?
C57 C66 C67 120.5(3) . . ?
C67 C66 C65 108.3(3) . . ?
C66 C67 C86 110.0(3) . . ?
C68 C67 C66 119.6(3) . . ?
C68 C67 C86 124.7(3) . . ?
C56 C68 C69 108.0(3) . . ?
C67 C68 C56 120.8(3) . . ?
C67 C68 C69 120.6(3) . . ?
C70 C69 C68 108.1(3) . . ?
C88 C69 C68 119.2(3) . . ?
C88 C69 C70 121.6(3) . . ?
C69 C70 C51 108.8(3) . . ?
C71 C70 C51 122.7(3) . . ?
C71 C70 C69 120.1(3) . . ?
C70 C71 C72 120.5(3) . . ?
C70 C71 C90 119.0(3) . . ?
C90 C71 C72 107.4(3) . . ?
C73 C72 C71 120.9(3) . . ?
C73 C72 C92 119.1(3) . . ?
C92 C72 C71 107.7(3) . . ?
C72 C73 C52 122.5(3) . . ?
C72 C73 C74 120.6(3) . . ?
C74 C73 C52 108.8(3) . . ?
C73 C74 C75 108.4(3) . . ?
C94 C74 C73 121.1(3) . . ?
C94 C74 C75 119.2(3) . . ?
C53 C75 C74 107.6(3) . . ?
C76 C75 C53 121.6(3) . . ?
C76 C75 C74 120.3(3) . . ?
C60 C76 C77 110.5(3) . . ?
C75 C76 C60 119.3(3) . . ?
C75 C76 C77 124.6(3) . . ?
C24 C77 C95 108.1(2) . . ?
C76 C77 C24 109.9(3) . . ?
C76 C77 C78 99.8(2) . . ?
C76 C77 C95 114.3(3) . . ?
C78 C77 C24 110.6(3) . . ?
C78 C77 C95 113.9(3) . . ?
C61 C78 C77 109.9(3) . . ?
C79 C78 C61 120.3(3) . . ?
C79 C78 C77 124.3(3) . . ?
C78 C79 C80 120.2(3) . . ?
C78 C79 C101 120.7(3) . . ?
C80 C79 C101 107.1(3) . . ?
C79 C80 C102 109.2(3) . . ?
C81 C80 C79 119.7(3) . . ?
C81 C80 C102 120.4(3) . . ?
C62 C81 C82 108.9(3) . . ?
C80 C81 C62 120.3(3) . . ?
C80 C81 C82 119.7(3) . . ?
C64 C82 C81 108.3(3) . . ?
C83 C82 C64 120.2(3) . . ?
C83 C82 C81 120.3(3) . . ?
C82 C83 C84 120.0(3) . . ?
C82 C83 C103 120.2(3) . . ?
C84 C83 C103 108.1(3) . . ?
C83 C84 C105 107.8(3) . . ?
C85 C84 C83 119.8(3) . . ?
C85 C84 C105 120.8(3) . . ?
C65 C85 C86 110.4(3) . . ?
C84 C85 C65 119.9(3) . . ?
C84 C85 C86 123.8(3) . . ?
C37 C86 C87 107.2(3) . . ?
C67 C86 C37 111.1(2) . . ?
C67 C86 C85 100.1(3) . . ?
C67 C86 C87 114.2(3) . . ?
C85 C86 C37 109.8(2) . . ?
C85 C86 C87 114.4(2) . . ?
C38 C87 C86 108.2(2) . . ?
C88 C87 C38 110.9(3) . . ?
C88 C87 C86 113.6(3) . . ?
C88 C87 C106 100.0(2) . . ?
C106 C87 C38 110.4(3) . . ?
C106 C87 C86 113.5(3) . . ?
C69 C88 C87 125.4(3) . . ?
C69 C88 C89 118.3(3) . . ?
C89 C88 C87 110.4(3) . . ?
C88 C89 C107 107.9(3) . . ?
C90 C89 C88 121.3(3) . . ?
C90 C89 C107 120.0(3) . . ?
C71 C90 C91 108.3(3) . . ?
C89 C90 C71 119.7(3) . . ?
C89 C90 C91 119.4(3) . . ?
C92 C91 C90 107.2(3) . . ?
C109 C91 C90 120.3(3) . . ?
C109 C91 C92 120.8(3) . . ?
C72 C92 C91 109.3(3) . . ?
C93 C92 C72 119.7(3) . . ?
C93 C92 C91 119.2(3) . . ?
C92 C93 C94 120.7(3) . . ?
C92 C93 C97 120.2(3) . . ?
C94 C93 C97 108.5(3) . . ?
C74 C94 C93 118.7(3) . . ?
C74 C94 C95 125.2(3) . . ?
C93 C94 C95 110.1(3) . . ?
C77 C95 C23 107.9(3) . . ?
C94 C95 C23 109.1(2) . . ?
C94 C95 C77 114.1(2) . . ?
C94 C95 C96 100.5(3) . . ?
C96 C95 C23 110.1(2) . . ?
C96 C95 C77 114.9(3) . . ?
C97 C96 C95 109.9(3) . . ?
C101 C96 C95 124.1(3) . . ?
C101 C96 C97 119.0(3) . . ?
C96 C97 C93 108.0(3) . . ?
C98 C97 C93 119.9(3) . . ?
C98 C97 C96 121.6(3) . . ?
C97 C98 C99 119.5(3) . . ?
C97 C98 C109 119.8(3) . . ?
C99 C98 C109 107.8(3) . . ?
C100 C99 C98 118.4(3) . . ?
C100 C99 C110 121.4(3) . . ?
C110 C99 C98 107.6(3) . . ?
C99 C100 C101 121.2(3) . . ?
C99 C100 C102 119.6(3) . . ?
C101 C100 C102 108.0(3) . . ?
C96 C101 C79 119.9(3) . . ?
C96 C101 C100 120.1(3) . . ?
C100 C101 C79 107.9(3) . . ?
C80 C102 C100 107.8(3) . . ?
C103 C102 C80 119.9(3) . . ?
C103 C102 C100 119.3(3) . . ?
C102 C103 C83 119.5(3) . . ?
C102 C103 C104 120.1(3) . . ?
C104 C103 C83 108.4(3) . . ?
C103 C104 C105 108.3(3) . . ?
C110 C104 C103 120.6(3) . . ?
C110 C104 C105 120.1(3) . . ?
C104 C105 C84 107.5(3) . . ?
C106 C105 C84 120.1(3) . . ?
C106 C105 C104 120.6(3) . . ?
C105 C106 C87 125.0(3) . . ?
C105 C106 C107 119.8(3) . . ?
C107 C106 C87 109.5(3) . . ?
C106 C107 C89 108.4(3) . . ?
C108 C107 C89 120.5(3) . . ?
C108 C107 C106 120.6(3) . . ?
C107 C108 C109 119.3(3) . . ?
C107 C108 C110 119.6(3) . . ?
C110 C108 C109 108.3(3) . . ?
C91 C109 C98 120.1(3) . . ?
C91 C109 C108 120.5(3) . . ?
C108 C109 C98 107.5(3) . . ?
C104 C110 C99 119.0(3) . . ?
C104 C110 C108 119.4(3) . . ?
C108 C110 C99 108.9(3) . . ?
C2 O1 C3 121.7(2) . . ?
C7 O3 C8 121.3(3) . . ?
C13 O5 C14 123.0(3) . . ?
C18 O7 C19 121.6(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_details          
;
;
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.001 -0.001 0.002 1300 140 ' '
2 0.446 0.737 0.670 24 2 ' '
3 0.500 1.000 0.500 17 1 ' '
4 0.553 0.263 0.330 24 2 ' '

_exptl_crystal_colour            red
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CS2, ethanol'
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1444244'
_audit_update_record             
;
2015-12-25 deposited with the CCDC.
2016-05-04 downloaded from the CCDC.
;
_audit_creation_date             2015-05-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        e-PPMF
_chemical_formula_moiety         'C77 H16 O2, 0.62(O)'
_chemical_formula_sum            'C77 H16 O2.60'
_chemical_formula_weight         982.42
_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                   23.316(7)
_cell_length_b                   10.157(3)
_cell_length_c                   17.402(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.718(5)
_cell_angle_gamma                90
_cell_volume                     4073(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11078
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4854
_cell_measurement_theta_min      0.8835
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.80195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1995
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24960
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.199
_diffrn_reflns_theta_max         25.199
_diffrn_reflns_theta_min         1.767
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 20.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 45.2280
	          2theta: -19.8668
scan:
	Number of images: 292
	           Slice: -85.0000 - 61.0000
	     Image width: 0.5000
	        Exp time: 20.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 270.0000
	             XTD: 45.2280
	          2theta: -19.8668
;
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_number_total             9869
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.0510
_diffrn_orient_matrix_UB_12      0.0231
_diffrn_orient_matrix_UB_13      0.0158
_diffrn_orient_matrix_UB_21      -0.0213
_diffrn_orient_matrix_UB_22      -0.0817
_diffrn_orient_matrix_UB_23      0.0506
_diffrn_orient_matrix_UB_31      0.0126
_diffrn_orient_matrix_UB_32      0.0194
_diffrn_orient_matrix_UB_33      0.0367
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0000
_diffrn_source_power             1.2000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5669
_reflns_number_total             7327
_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       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2014)'
_computing_structure_solution    
;
'SHELXT (Sheldrick, 2014)'
;
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.438
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     850
_refine_ls_number_reflns         7327
_refine_ls_number_restraints     570
_refine_ls_R_factor_all          0.1307
_refine_ls_R_factor_gt           0.1015
_refine_ls_restrained_S_all      1.418
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2375
_refine_ls_wR_factor_ref         0.2523
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C82-C81 = C82-C78 = C78-C77 = C79-C77 = C80-C79 = C81-C80
 1.39 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C64 \\sim O1 \\sim C66 \\sim O2 \\sim C70 \\sim C71 \\sim C72 \\sim C73 \\sim
C74 \\sim C76 \\sim C0AA \\sim C77 \\sim C78 \\sim C79 \\sim C80 \\sim C81
\\sim C82 \\sim C66A \\sim C70A \\sim C71A \\sim C74A \\sim C72A \\sim C73A
\\sim C76A \\sim C0AB \\sim C81A \\sim C80A \\sim C79A \\sim C78A \\sim C82A
\\sim O1A \\sim O2A: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04
Uanis(C64) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(O2)
\\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(C72) \\sim Ueq,
Uanis(C73) \\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C0AA)
\\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C79) \\sim Ueq,
Uanis(C80) \\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(C66A)
\\sim Ueq, Uanis(C70A) \\sim Ueq, Uanis(C71A) \\sim Ueq, Uanis(C74A) \\sim Ueq,
Uanis(C72A) \\sim Ueq, Uanis(C73A) \\sim Ueq, Uanis(C76A) \\sim Ueq,
Uanis(C0AB) \\sim Ueq, Uanis(C81A) \\sim Ueq, Uanis(C80A) \\sim Ueq,
Uanis(C79A) \\sim Ueq, Uanis(C78A) \\sim Ueq, Uanis(C82A) \\sim Ueq, Uanis(O1A)
\\sim Ueq, Uanis(O2A) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
4. Others
 Sof(C66A)=Sof(H66C)=Sof(H66D)=Sof(C70A)=Sof(H70C)=Sof(H70D)=Sof(C71A)=
 Sof(C74A)=Sof(H74A)=Sof(C72A)=Sof(H72A)=Sof(C73A)=Sof(H73A)=Sof(C76A)=
 Sof(H76A)=Sof(C0AB)=Sof(H0AB)=Sof(C81A)=Sof(H81A)=Sof(C80A)=Sof(H80A)=
 Sof(C79A)=Sof(H79A)=Sof(C78A)=Sof(H78A)=Sof(C82A)=Sof(H82A)=Sof(O1A)=Sof(O2A)=
 1-FVAR(1)
 Sof(O1)=Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(O2)=Sof(C70)=Sof(H70A)=Sof(H70B)=
 Sof(C71)=Sof(C72)=Sof(H72)=Sof(C73)=Sof(H73)=Sof(C74)=Sof(H74)=Sof(C76)=
 Sof(H76)=Sof(C0AA)=Sof(H0AA)=Sof(C78)=Sof(H78)=Sof(C79)=Sof(H79)=Sof(C80)=
 Sof(H80)=Sof(C81)=Sof(H81)=Sof(C82)=Sof(H82)=FVAR(1)
 Fixed Sof: C61(0.5) H61A(0.5) H61B(0.5) C62(0.5) H62A(0.5) H62B(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C61(H61A,H61B), C62(H62A,H62B), C66(H66A,H66B), C70(H70A,H70B), C66A(H66C,
 H66D), C70A(H70C,H70D)
5.b Aromatic/amide H refined with riding coordinates:
 C72(H72), C73(H73), C74(H74), C76(H76), C0AA(H0AA), C78(H78), C79(H79),
 C80(H80), C81(H81), C82(H82), C74A(H74A), C72A(H72A), C73A(H73A), C76A(H76A),
 C0AB(H0AB), C81A(H81A), C80A(H80A), C79A(H79A), C78A(H78A), C82A(H82A)
5.c Fitted hexagon refined as free rotating group:
 C71(C72,C73,C74,C76,C0AA)
;
_atom_sites_solution_hydrogens   geom
_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
C1 C 0.69129(16) 0.7195(4) 0.2946(2) 0.0336(9) Uani 1 1 d . . . . .
C2 C 0.67099(15) 0.5893(4) 0.3363(2) 0.0346(9) Uani 1 1 d . . . . .
C3 C 0.66879(15) 0.4669(4) 0.2890(2) 0.0330(9) Uani 1 1 d . . . . .
C4 C 0.67661(15) 0.4658(4) 0.2122(2) 0.0336(9) Uani 1 1 d . . . . .
C5 C 0.69530(15) 0.5837(4) 0.1743(2) 0.0332(9) Uani 1 1 d . . . . .
C6 C 0.70523(15) 0.7013(4) 0.2149(2) 0.0314(9) Uani 1 1 d . . . . .
C7 C 0.75545(16) 0.7787(4) 0.2067(2) 0.0319(9) Uani 1 1 d . . . . .
C8 C 0.77813(16) 0.8319(4) 0.2833(2) 0.0333(9) Uani 1 1 d . . . . .
C9 C 0.74277(16) 0.7878(4) 0.3382(2) 0.0333(9) Uani 1 1 d . . . . .
C10 C 0.76700(16) 0.7531(4) 0.4128(2) 0.0332(9) Uani 1 1 d . . . . .
C11 C 0.74889(16) 0.6341(4) 0.4504(2) 0.0326(9) Uani 1 1 d . . . . .
C12 C 0.70629(15) 0.5541(4) 0.4127(2) 0.0335(9) Uani 1 1 d . . . . .
C13 C 0.71403(15) 0.4135(4) 0.4155(2) 0.0378(10) Uani 1 1 d . . . . .
C14 C 0.69060(16) 0.3590(4) 0.3391(2) 0.0369(10) Uani 1 1 d . . . . .
C15 C 0.71691(17) 0.2501(4) 0.3095(2) 0.0397(10) Uani 1 1 d . . . . .
C16 C 0.76594(18) 0.1837(4) 0.3553(3) 0.0425(10) Uani 1 1 d . . . . .
C17 C 0.78919(18) 0.2391(4) 0.4336(2) 0.0401(10) Uani 1 1 d . . . . .
C18 C 0.76208(17) 0.3573(4) 0.4591(2) 0.0377(10) Uani 1 1 d . . . . .
C19 C 0.80627(17) 0.4406(4) 0.4993(2) 0.0372(10) Uani 1 1 d . . . . .
C20 C 0.79994(16) 0.5765(4) 0.4946(2) 0.0346(9) Uani 1 1 d . . . . .
C21 C 0.84910(16) 0.6581(4) 0.4858(2) 0.0329(9) Uani 1 1 d . . . . .
C22 C 0.90283(15) 0.6014(4) 0.4820(2) 0.0338(9) Uani 1 1 d . . . . .
C23 C 0.90938(16) 0.4589(4) 0.4869(2) 0.0361(10) Uani 1 1 d . . . . .
C24 C 0.86229(16) 0.3805(4) 0.4955(2) 0.0351(9) Uani 1 1 d . . . . .
C25 C 0.85235(17) 0.2584(4) 0.4524(2) 0.0378(10) Uani 1 1 d . . . . .
C26 C 0.88966(17) 0.2222(4) 0.4006(2) 0.0398(10) Uani 1 1 d . . . . .
C27 C 0.93853(16) 0.3040(4) 0.3910(2) 0.0383(10) Uani 1 1 d . . . . .
C28 C 0.94841(16) 0.4198(4) 0.4337(2) 0.0375(10) Uani 1 1 d . . . . .
C29 C 0.96647(15) 0.5363(4) 0.3969(2) 0.0372(10) Uani 1 1 d . . . . .
C30 C 0.93851(15) 0.6483(4) 0.4272(2) 0.0365(10) Uani 1 1 d . . . . .
C31 C 0.91964(16) 0.7526(4) 0.3781(2) 0.0366(10) Uani 1 1 d . . . . .
C32 C 0.92773(16) 0.7514(4) 0.2977(2) 0.0394(10) Uani 1 1 d . . . . .
C33 C 0.95378(15) 0.6436(4) 0.2688(2) 0.0398(10) Uani 1 1 d . . . . .
C34 C 0.97384(15) 0.5346(4) 0.3193(2) 0.0392(10) Uani 1 1 d . . . . .
C35 C 0.82941(17) 0.7661(4) 0.4354(2) 0.0351(10) Uani 1 1 d . . . . .
C36 C 0.86365(17) 0.8123(4) 0.3825(2) 0.0367(10) Uani 1 1 d . . . . .
C37 C 0.83729(17) 0.8476(3) 0.3048(2) 0.0355(10) Uani 1 1 d . . . . .
C38 C 0.87918(17) 0.8202(4) 0.2521(2) 0.0395(10) Uani 1 1 d . . . . .
C39 C 0.85490(18) 0.7648(4) 0.1725(2) 0.0428(11) Uani 1 1 d . . . . .
C40 C 0.79207(17) 0.7421(4) 0.1552(2) 0.0373(10) Uani 1 1 d . . . . .
C41 C 0.78181(17) 0.6215(4) 0.1131(2) 0.0395(10) Uani 1 1 d . . . . .
C42 C 0.73405(16) 0.5445(4) 0.1218(2) 0.0348(9) Uani 1 1 d . . . . .
C43 C 0.74034(17) 0.4036(4) 0.1262(2) 0.0384(10) Uani 1 1 d . . . . .
C44 C 0.70495(16) 0.3545(4) 0.1814(2) 0.0371(10) Uani 1 1 d . . . . .
C45 C 0.72484(17) 0.2498(4) 0.2298(2) 0.0425(11) Uani 1 1 d . . . . .
C46 C 0.78041(18) 0.1895(4) 0.2242(2) 0.0423(11) Uani 1 1 d . . . . .
C47 C 0.81407(18) 0.2361(4) 0.1710(2) 0.0414(10) Uani 1 1 d . . . . .
C48 C 0.79313(18) 0.3450(4) 0.1205(2) 0.0408(10) Uani 1 1 d . . . . .
C49 C 0.84290(18) 0.4254(5) 0.1116(2) 0.0429(11) Uani 1 1 d . . . . .
C50 C 0.83790(17) 0.5610(4) 0.1077(2) 0.0398(10) Uani 1 1 d . . . . .
C51 C 0.88231(18) 0.6458(4) 0.1476(2) 0.0422(10) Uani 1 1 d . . . . .
C52 C 0.93090(17) 0.5902(4) 0.1919(2) 0.0391(10) Uani 1 1 d . . . . .
C53 C 0.93652(17) 0.4488(4) 0.1965(2) 0.0417(10) Uani 1 1 d . . . . .
C54 C 0.89382(18) 0.3672(4) 0.1566(2) 0.0406(10) Uani 1 1 d . . . . .
C55 C 0.87627(18) 0.2514(4) 0.1935(2) 0.0431(11) Uani 1 1 d . . . . .
C56 C 0.90113(17) 0.2173(4) 0.2691(3) 0.0416(10) Uani 1 1 d . . . . .
C57 C 0.94584(16) 0.3021(4) 0.3108(2) 0.0393(10) Uani 1 1 d . . . . .
C58 C 0.96291(15) 0.4143(4) 0.2749(2) 0.0381(10) Uani 1 1 d . . . . .
C59 C 0.86631(18) 0.1681(4) 0.3244(3) 0.0418(11) Uani 1 1 d . . . . .
C60 C 0.80678(19) 0.1539(4) 0.3020(3) 0.0430(11) Uani 1 1 d . . . . .
C61 C 0.7616(5) 0.1052(9) 0.4262(5) 0.059(3) Uani 0.5 1 d . . P . .
H61A H 0.7868 0.0292 0.4365 0.071 Uiso 0.5 1 calc R . P . .
H61B H 0.7236 0.0955 0.4417 0.071 Uiso 0.5 1 calc R . P . .
C62 C 0.8820(3) 0.8957(7) 0.1780(4) 0.0331(18) Uani 0.5 1 d . . P . .
H62A H 0.8568 0.9715 0.1673 0.040 Uiso 0.5 1 calc R . P . .
H62B H 0.9196 0.9045 0.1611 0.040 Uiso 0.5 1 calc R . P . .
C63 C 0.63302(16) 0.7081(4) 0.3210(2) 0.0384(10) Uani 1 1 d . . . . .
C64 C 0.57992(17) 0.6966(5) 0.2601(3) 0.0426(10) Uani 1 1 d . U . . .
O1 O 0.5442(5) 0.6053(10) 0.2817(5) 0.0448(19) Uani 0.635(4) 1 d . U P A 1
C66 C 0.4909(6) 0.5825(12) 0.2296(7) 0.049(3) Uani 0.635(4) 1 d . U P A 1
H66A H 0.4764 0.4951 0.2385 0.059 Uiso 0.635(4) 1 calc R . P A 1
H66B H 0.4983 0.5868 0.1763 0.059 Uiso 0.635(4) 1 calc R . P A 1
O2 O 0.5697(4) 0.7605(7) 0.2034(5) 0.050(2) Uani 0.635(4) 1 d . U P A 1
C70 C 0.4452(3) 0.6852(7) 0.2421(4) 0.0526(19) Uani 0.635(4) 1 d . U P A 1
H70A H 0.4605 0.7727 0.2358 0.063 Uiso 0.635(4) 1 calc R . P A 1
H70B H 0.4111 0.6735 0.2033 0.063 Uiso 0.635(4) 1 calc R . P A 1
C71 C 0.4285(2) 0.6725(5) 0.3221(3) 0.0502(18) Uani 0.635(4) 1 d . U P A 1
C72 C 0.3915(2) 0.5723(5) 0.3383(3) 0.066(2) Uani 0.635(4) 1 d G U P A 1
H72 H 0.3777 0.5114 0.3000 0.079 Uiso 0.635(4) 1 calc R . P A 1
C73 C 0.3753(3) 0.5631(6) 0.4117(4) 0.079(3) Uani 0.635(4) 1 d G U P A 1
H73 H 0.3505 0.4960 0.4226 0.094 Uiso 0.635(4) 1 calc R . P A 1
C74 C 0.3959(3) 0.6541(7) 0.4689(3) 0.087(3) Uani 0.635(4) 1 d G U P A 1
H74 H 0.3850 0.6480 0.5180 0.104 Uiso 0.635(4) 1 calc R . P A 1
C76 C 0.4329(3) 0.7543(6) 0.4527(3) 0.087(3) Uani 0.635(4) 1 d G U P A 1
H76 H 0.4467 0.8152 0.4909 0.104 Uiso 0.635(4) 1 calc R . P A 1
C0AA C 0.4492(2) 0.7635(5) 0.3793(4) 0.071(3) Uani 0.635(4) 1 d G U P A 1
H0AA H 0.4739 0.8306 0.3684 0.085 Uiso 0.635(4) 1 calc R . P A 1
C77 C 0.62221(17) 0.7943(5) 0.3879(3) 0.0454(11) Uani 1 1 d D U . . .
C78 C 0.6021(11) 0.7438(17) 0.4523(8) 0.057(4) Uani 0.635(4) 1 d D U P A 1
H78 H 0.5963 0.6537 0.4565 0.069 Uiso 0.635(4) 1 calc R . P A 1
C79 C 0.6359(11) 0.9281(11) 0.3874(12) 0.060(5) Uani 0.635(4) 1 d D U P A 1
H79 H 0.6543 0.9632 0.3482 0.072 Uiso 0.635(4) 1 calc R . P A 1
C80 C 0.6216(4) 1.0084(9) 0.4467(5) 0.078(3) Uani 0.635(4) 1 d D U P A 1
H80 H 0.6272 1.0988 0.4436 0.094 Uiso 0.635(4) 1 calc R . P A 1
C81 C 0.5997(3) 0.9586(10) 0.5096(5) 0.078(3) Uani 0.635(4) 1 d D U P A 1
H81 H 0.5915 1.0129 0.5495 0.094 Uiso 0.635(4) 1 calc R . P A 1
C82 C 0.5906(7) 0.8280(12) 0.5108(10) 0.068(3) Uani 0.635(4) 1 d D U P A 1
H82 H 0.5759 0.7923 0.5530 0.081 Uiso 0.635(4) 1 calc R . P A 1
C66A C 0.5877(14) 0.786(2) 0.5133(18) 0.063(4) Uani 0.365(4) 1 d . U P A 2
H66C H 0.5833 0.7208 0.5527 0.075 Uiso 0.365(4) 1 calc R . P A 2
H66D H 0.6190 0.8452 0.5339 0.075 Uiso 0.365(4) 1 calc R . P A 2
C70A C 0.5341(5) 0.8594(13) 0.4928(8) 0.056(3) Uani 0.365(4) 1 d . U P A 2
H70C H 0.5355 0.9119 0.4466 0.067 Uiso 0.365(4) 1 calc R . P A 2
H70D H 0.5279 0.9178 0.5350 0.067 Uiso 0.365(4) 1 calc R . P A 2
C71A C 0.4861(5) 0.7603(14) 0.4782(8) 0.055(3) Uani 0.365(4) 1 d . U P A 2
C74A C 0.3955(8) 0.5782(19) 0.4484(11) 0.070(4) Uani 0.365(4) 1 d . U P A 2
H74A H 0.3645 0.5198 0.4401 0.085 Uiso 0.365(4) 1 calc R . P A 2
C72A C 0.4695(5) 0.6861(14) 0.5335(8) 0.059(3) Uani 0.365(4) 1 d . U P A 2
H72A H 0.4895 0.6935 0.5838 0.071 Uiso 0.365(4) 1 calc R . P A 2
C73A C 0.4246(6) 0.5997(14) 0.5200(10) 0.067(4) Uani 0.365(4) 1 d . U P A 2
H73A H 0.4137 0.5539 0.5617 0.081 Uiso 0.365(4) 1 calc R . P A 2
C76A C 0.4132(7) 0.6458(16) 0.3879(11) 0.078(3) Uani 0.365(4) 1 d . U P A 2
H76A H 0.3943 0.6342 0.3374 0.093 Uiso 0.365(4) 1 calc R . P A 2
C0AB C 0.4591(7) 0.7305(17) 0.4030(10) 0.058(3) Uani 0.365(4) 1 d . U P A 2
H0AB H 0.4730 0.7701 0.3612 0.070 Uiso 0.365(4) 1 calc R . P A 2
C81A C 0.4744(7) 0.7047(17) 0.1598(9) 0.074(4) Uani 0.365(4) 1 d . U P A 2
H81A H 0.4391 0.7043 0.1269 0.089 Uiso 0.365(4) 1 calc R . P A 2
C80A C 0.5121(7) 0.8059(16) 0.1565(9) 0.076(4) Uani 0.365(4) 1 d . U P A 2
H80A H 0.5004 0.8761 0.1235 0.091 Uiso 0.365(4) 1 calc R . P A 2
C79A C 0.5732(13) 0.810(2) 0.2046(18) 0.061(6) Uani 0.365(4) 1 d . U P A 2
H79A H 0.6015 0.8732 0.1999 0.073 Uiso 0.365(4) 1 calc R . P A 2
C78A C 0.5430(15) 0.590(3) 0.2587(15) 0.054(5) Uani 0.365(4) 1 d . U P A 2
H78A H 0.5525 0.5138 0.2871 0.065 Uiso 0.365(4) 1 calc R . P A 2
C82A C 0.4872(13) 0.610(3) 0.2079(14) 0.063(5) Uani 0.365(4) 1 d . U P A 2
H82A H 0.4586 0.5471 0.2110 0.075 Uiso 0.365(4) 1 calc R . P A 2
O1A O 0.6014(14) 0.720(2) 0.4411(12) 0.060(4) Uani 0.365(4) 1 d . U P A 2
O2A O 0.6263(13) 0.9107(17) 0.3868(13) 0.056(5) Uani 0.365(4) 1 d . U P A 2
O3 O 0.9837(5) 0.5099(12) 0.0279(7) 0.175(7) Uiso 0.618(17) 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
C1 C2 1.613(5) . ?
C1 C6 1.484(5) . ?
C1 C9 1.490(5) . ?
C1 C63 1.503(5) . ?
C2 C3 1.487(5) . ?
C2 C12 1.497(5) . ?
C2 C63 1.496(5) . ?
C3 C4 1.376(5) . ?
C3 C14 1.444(5) . ?
C4 C5 1.465(6) . ?
C4 C44 1.452(5) . ?
C5 C6 1.389(5) . ?
C5 C42 1.436(5) . ?
C6 C7 1.436(5) . ?
C7 C8 1.462(5) . ?
C7 C40 1.378(5) . ?
C8 C9 1.426(5) . ?
C8 C37 1.383(5) . ?
C9 C10 1.381(5) . ?
C10 C11 1.467(5) . ?
C10 C35 1.454(5) . ?
C11 C12 1.371(5) . ?
C11 C20 1.440(5) . ?
C12 C13 1.440(6) . ?
C13 C14 1.468(6) . ?
C13 C18 1.378(5) . ?
C14 C15 1.400(6) . ?
C15 C16 1.456(6) . ?
C15 C45 1.428(6) . ?
C16 C17 1.497(6) . ?
C16 C60 1.458(6) . ?
C16 C61 1.485(10) . ?
C17 C18 1.457(6) . ?
C17 C25 1.473(5) . ?
C17 C61 1.501(10) . ?
C18 C19 1.431(5) . ?
C19 C20 1.390(6) . ?
C19 C24 1.452(5) . ?
C20 C21 1.441(5) . ?
C21 C22 1.389(5) . ?
C21 C35 1.435(5) . ?
C22 C23 1.457(5) . ?
C22 C30 1.438(5) . ?
C23 C24 1.383(5) . ?
C23 C28 1.448(5) . ?
C24 C25 1.450(6) . ?
C25 C26 1.393(6) . ?
C26 C27 1.440(6) . ?
C26 C59 1.462(6) . ?
C27 C28 1.392(5) . ?
C27 C57 1.432(5) . ?
C28 C29 1.438(6) . ?
C29 C30 1.449(6) . ?
C29 C34 1.387(5) . ?
C30 C31 1.390(5) . ?
C31 C32 1.441(6) . ?
C31 C36 1.452(5) . ?
C32 C33 1.384(6) . ?
C32 C38 1.458(5) . ?
C33 C34 1.447(6) . ?
C33 C52 1.467(6) . ?
C34 C58 1.448(6) . ?
C35 C36 1.389(5) . ?
C36 C37 1.442(5) . ?
C37 C38 1.465(5) . ?
C38 C39 1.522(6) . ?
C38 C62 1.510(8) . ?
C39 C40 1.468(5) . ?
C39 C51 1.463(6) . ?
C39 C62 1.468(8) . ?
C40 C41 1.429(6) . ?
C41 C42 1.387(6) . ?
C41 C50 1.461(5) . ?
C42 C43 1.440(6) . ?
C43 C44 1.446(6) . ?
C43 C48 1.384(5) . ?
C44 C45 1.392(6) . ?
C45 C46 1.450(6) . ?
C46 C47 1.385(6) . ?
C46 C60 1.445(6) . ?
C47 C48 1.450(6) . ?
C47 C55 1.452(6) . ?
C48 C49 1.446(6) . ?
C49 C50 1.383(6) . ?
C49 C54 1.446(6) . ?
C50 C51 1.442(6) . ?
C51 C52 1.390(6) . ?
C52 C53 1.443(6) . ?
C53 C54 1.397(6) . ?
C53 C58 1.452(6) . ?
C54 C55 1.429(6) . ?
C55 C56 1.399(6) . ?
C56 C57 1.458(6) . ?
C56 C59 1.440(6) . ?
C57 C58 1.386(6) . ?
C59 C60 1.391(6) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 C64 1.507(5) . ?
C63 C77 1.509(6) . ?
C64 O1 1.339(12) . ?
C64 O2 1.176(9) . ?
C64 C79A 1.50(3) . ?
C64 C78A 1.38(4) . ?
O1 C66 1.441(15) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C66 C70 1.530(14) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 C71 1.507(8) . ?
C71 C72 1.3900 . ?
C71 C0AA 1.3900 . ?
C72 H72 0.9300 . ?
C72 C73 1.3900 . ?
C73 H73 0.9300 . ?
C73 C74 1.3900 . ?
C74 H74 0.9300 . ?
C74 C76 1.3900 . ?
C76 H76 0.9300 . ?
C76 C0AA 1.3900 . ?
C0AA H0AA 0.9300 . ?
C77 C78 1.377(10) . ?
C77 C79 1.397(10) . ?
C77 O1A 1.342(17) . ?
C77 O2A 1.186(17) . ?
C78 H78 0.9300 . ?
C78 C82 1.387(10) . ?
C79 H79 0.9300 . ?
C79 C80 1.395(10) . ?
C80 H80 0.9300 . ?
C80 C81 1.371(8) . ?
C81 H81 0.9300 . ?
C81 C82 1.344(9) . ?
C82 H82 0.9300 . ?
C66A H66C 0.9700 . ?
C66A H66D 0.9700 . ?
C66A C70A 1.45(3) . ?
C66A O1A 1.50(2) . ?
C70A H70C 0.9700 . ?
C70A H70D 0.9700 . ?
C70A C71A 1.497(18) . ?
C71A C72A 1.326(17) . ?
C71A C0AB 1.40(2) . ?
C74A H74A 0.9300 . ?
C74A C73A 1.34(2) . ?
C74A C76A 1.37(2) . ?
C72A H72A 0.9300 . ?
C72A C73A 1.359(18) . ?
C73A H73A 0.9300 . ?
C76A H76A 0.9300 . ?
C76A C0AB 1.37(2) . ?
C0AB H0AB 0.9300 . ?
C81A H81A 0.9300 . ?
C81A C80A 1.36(2) . ?
C81A C82A 1.28(2) . ?
C80A H80A 0.9300 . ?
C80A C79A 1.54(3) . ?
C79A H79A 0.9300 . ?
C78A H78A 0.9300 . ?
C78A C82A 1.47(4) . ?
C82A H82A 0.9300 . ?
O3 O3 1.33(2) 3_765 ?

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
C6 C1 C2 116.0(3) . . ?
C6 C1 C9 105.1(3) . . ?
C6 C1 C63 127.7(3) . . ?
C9 C1 C2 114.9(3) . . ?
C9 C1 C63 125.2(3) . . ?
C63 C1 C2 57.3(2) . . ?
C3 C2 C1 115.1(3) . . ?
C3 C2 C12 105.1(3) . . ?
C3 C2 C63 127.3(3) . . ?
C12 C2 C1 115.8(3) . . ?
C63 C2 C1 57.7(2) . . ?
C63 C2 C12 125.6(3) . . ?
C4 C3 C2 123.1(4) . . ?
C4 C3 C14 119.6(4) . . ?
C14 C3 C2 108.7(3) . . ?
C3 C4 C5 121.5(4) . . ?
C3 C4 C44 120.0(4) . . ?
C44 C4 C5 106.7(3) . . ?
C6 C5 C4 120.8(4) . . ?
C6 C5 C42 119.3(4) . . ?
C42 C5 C4 108.6(3) . . ?
C5 C6 C1 122.6(3) . . ?
C5 C6 C7 119.7(3) . . ?
C7 C6 C1 108.8(3) . . ?
C6 C7 C8 107.4(3) . . ?
C40 C7 C6 120.8(4) . . ?
C40 C7 C8 121.2(4) . . ?
C9 C8 C7 109.2(3) . . ?
C37 C8 C7 119.9(4) . . ?
C37 C8 C9 120.6(4) . . ?
C8 C9 C1 107.9(3) . . ?
C10 C9 C1 122.9(4) . . ?
C10 C9 C8 121.0(3) . . ?
C9 C10 C11 121.6(3) . . ?
C9 C10 C35 118.7(4) . . ?
C35 C10 C11 107.3(3) . . ?
C12 C11 C10 120.8(3) . . ?
C12 C11 C20 119.7(4) . . ?
C20 C11 C10 107.6(3) . . ?
C11 C12 C2 123.0(4) . . ?
C11 C12 C13 119.6(3) . . ?
C13 C12 C2 108.4(3) . . ?
C12 C13 C14 108.4(3) . . ?
C18 C13 C12 121.1(4) . . ?
C18 C13 C14 120.2(4) . . ?
C3 C14 C13 108.0(3) . . ?
C15 C14 C3 120.8(4) . . ?
C15 C14 C13 120.5(4) . . ?
C14 C15 C16 121.1(4) . . ?
C14 C15 C45 119.2(4) . . ?
C45 C15 C16 108.9(4) . . ?
C15 C16 C17 118.0(4) . . ?
C15 C16 C60 106.4(4) . . ?
C15 C16 C61 123.8(5) . . ?
C60 C16 C17 118.4(4) . . ?
C60 C16 C61 123.4(5) . . ?
C61 C16 C17 60.4(4) . . ?
C16 C17 C61 59.4(4) . . ?
C18 C17 C16 118.2(4) . . ?
C18 C17 C25 106.7(4) . . ?
C18 C17 C61 124.9(5) . . ?
C25 C17 C16 117.7(4) . . ?
C25 C17 C61 122.7(5) . . ?
C13 C18 C17 121.9(4) . . ?
C13 C18 C19 119.3(4) . . ?
C19 C18 C17 108.8(3) . . ?
C18 C19 C24 108.4(4) . . ?
C20 C19 C18 119.7(4) . . ?
C20 C19 C24 120.2(4) . . ?
C11 C20 C21 108.4(3) . . ?
C19 C20 C11 120.5(4) . . ?
C19 C20 C21 119.9(3) . . ?
C22 C21 C20 120.3(4) . . ?
C22 C21 C35 119.7(4) . . ?
C35 C21 C20 108.6(3) . . ?
C21 C22 C23 119.7(3) . . ?
C21 C22 C30 120.7(4) . . ?
C30 C22 C23 107.6(3) . . ?
C24 C23 C22 120.0(3) . . ?
C24 C23 C28 119.9(4) . . ?
C28 C23 C22 107.8(3) . . ?
C23 C24 C19 119.8(4) . . ?
C23 C24 C25 120.2(4) . . ?
C25 C24 C19 108.0(3) . . ?
C24 C25 C17 107.8(3) . . ?
C26 C25 C17 121.5(4) . . ?
C26 C25 C24 119.6(4) . . ?
C25 C26 C27 120.4(4) . . ?
C25 C26 C59 120.2(4) . . ?
C27 C26 C59 107.7(4) . . ?
C28 C27 C26 119.7(4) . . ?
C28 C27 C57 119.8(4) . . ?
C57 C27 C26 108.6(4) . . ?
C27 C28 C23 120.2(4) . . ?
C27 C28 C29 119.5(4) . . ?
C29 C28 C23 108.3(4) . . ?
C28 C29 C30 107.8(4) . . ?
C34 C29 C28 120.7(4) . . ?
C34 C29 C30 119.5(4) . . ?
C22 C30 C29 108.6(3) . . ?
C31 C30 C22 119.9(3) . . ?
C31 C30 C29 119.5(4) . . ?
C30 C31 C32 121.0(4) . . ?
C30 C31 C36 119.3(4) . . ?
C32 C31 C36 107.8(3) . . ?
C31 C32 C38 108.7(3) . . ?
C33 C32 C31 119.3(4) . . ?
C33 C32 C38 121.9(4) . . ?
C32 C33 C34 120.2(4) . . ?
C32 C33 C52 120.4(4) . . ?
C34 C33 C52 108.1(4) . . ?
C29 C34 C33 120.4(4) . . ?
C29 C34 C58 119.5(4) . . ?
C33 C34 C58 107.9(4) . . ?
C21 C35 C10 108.1(4) . . ?
C36 C35 C10 120.2(3) . . ?
C36 C35 C21 120.0(4) . . ?
C35 C36 C31 120.4(4) . . ?
C35 C36 C37 119.9(4) . . ?
C37 C36 C31 108.3(3) . . ?
C8 C37 C36 119.4(4) . . ?
C8 C37 C38 122.7(4) . . ?
C36 C37 C38 108.1(4) . . ?
C32 C38 C37 106.6(3) . . ?
C32 C38 C39 118.0(4) . . ?
C32 C38 C62 125.2(4) . . ?
C37 C38 C39 116.7(3) . . ?
C37 C38 C62 123.9(4) . . ?
C62 C38 C39 57.9(3) . . ?
C40 C39 C38 117.8(4) . . ?
C51 C39 C38 117.1(4) . . ?
C51 C39 C40 106.1(4) . . ?
C51 C39 C62 124.3(4) . . ?
C62 C39 C38 60.6(4) . . ?
C62 C39 C40 124.2(5) . . ?
C7 C40 C39 121.5(4) . . ?
C7 C40 C41 119.5(4) . . ?
C41 C40 C39 108.9(4) . . ?
C40 C41 C50 108.2(4) . . ?
C42 C41 C40 120.1(4) . . ?
C42 C41 C50 120.8(4) . . ?
C5 C42 C43 108.1(3) . . ?
C41 C42 C5 120.4(4) . . ?
C41 C42 C43 119.3(4) . . ?
C42 C43 C44 108.3(3) . . ?
C48 C43 C42 120.5(4) . . ?
C48 C43 C44 120.2(4) . . ?
C43 C44 C4 108.3(3) . . ?
C45 C44 C4 120.0(4) . . ?
C45 C44 C43 119.6(4) . . ?
C15 C45 C46 108.3(4) . . ?
C44 C45 C15 120.4(4) . . ?
C44 C45 C46 120.1(4) . . ?
C47 C46 C45 120.2(4) . . ?
C47 C46 C60 120.5(4) . . ?
C60 C46 C45 107.5(4) . . ?
C46 C47 C48 119.5(4) . . ?
C46 C47 C55 120.0(4) . . ?
C48 C47 C55 108.2(4) . . ?
C43 C48 C47 120.4(4) . . ?
C43 C48 C49 120.1(4) . . ?
C49 C48 C47 107.1(4) . . ?
C50 C49 C48 120.3(4) . . ?
C50 C49 C54 119.3(4) . . ?
C54 C49 C48 108.5(4) . . ?
C49 C50 C41 119.0(4) . . ?
C49 C50 C51 121.5(4) . . ?
C51 C50 C41 107.6(4) . . ?
C50 C51 C39 108.8(4) . . ?
C52 C51 C39 121.8(4) . . ?
C52 C51 C50 119.3(4) . . ?
C51 C52 C33 120.6(4) . . ?
C51 C52 C53 119.7(4) . . ?
C53 C52 C33 107.4(4) . . ?
C52 C53 C58 108.4(4) . . ?
C54 C53 C52 120.7(4) . . ?
C54 C53 C58 119.5(4) . . ?
C53 C54 C49 119.5(4) . . ?
C53 C54 C55 119.7(4) . . ?
C55 C54 C49 108.2(4) . . ?
C54 C55 C47 108.0(4) . . ?
C56 C55 C47 118.8(4) . . ?
C56 C55 C54 121.3(4) . . ?
C55 C56 C57 119.0(4) . . ?
C55 C56 C59 121.3(4) . . ?
C59 C56 C57 107.8(4) . . ?
C27 C57 C56 108.1(4) . . ?
C58 C57 C27 120.9(4) . . ?
C58 C57 C56 119.6(4) . . ?
C34 C58 C53 108.2(4) . . ?
C57 C58 C34 119.5(4) . . ?
C57 C58 C53 120.8(4) . . ?
C56 C59 C26 107.8(4) . . ?
C60 C59 C26 120.8(4) . . ?
C60 C59 C56 119.2(4) . . ?
C46 C60 C16 108.5(4) . . ?
C59 C60 C16 121.3(4) . . ?
C59 C60 C46 120.1(4) . . ?
C16 C61 C17 60.2(4) . . ?
C16 C61 H61A 117.8 . . ?
C16 C61 H61B 117.8 . . ?
C17 C61 H61A 117.8 . . ?
C17 C61 H61B 117.8 . . ?
H61A C61 H61B 114.9 . . ?
C38 C62 H62A 117.6 . . ?
C38 C62 H62B 117.6 . . ?
C39 C62 C38 61.5(3) . . ?
C39 C62 H62A 117.6 . . ?
C39 C62 H62B 117.6 . . ?
H62A C62 H62B 114.7 . . ?
C1 C63 C64 118.4(3) . . ?
C1 C63 C77 117.1(3) . . ?
C2 C63 C1 65.1(3) . . ?
C2 C63 C64 117.6(3) . . ?
C2 C63 C77 119.6(3) . . ?
C64 C63 C77 111.8(3) . . ?
O1 C64 C63 109.7(5) . . ?
O2 C64 C63 126.0(5) . . ?
O2 C64 O1 124.3(6) . . ?
C79A C64 C63 112.8(12) . . ?
C78A C64 C63 121.2(14) . . ?
C78A C64 C79A 126.0(17) . . ?
C64 O1 C66 116.6(8) . . ?
O1 C66 H66A 109.5 . . ?
O1 C66 H66B 109.5 . . ?
O1 C66 C70 110.7(9) . . ?
H66A C66 H66B 108.1 . . ?
C70 C66 H66A 109.5 . . ?
C70 C66 H66B 109.5 . . ?
C66 C70 H70A 109.5 . . ?
C66 C70 H70B 109.5 . . ?
H70A C70 H70B 108.1 . . ?
C71 C70 C66 110.9(6) . . ?
C71 C70 H70A 109.5 . . ?
C71 C70 H70B 109.5 . . ?
C72 C71 C70 120.4(5) . . ?
C72 C71 C0AA 120.0 . . ?
C0AA C71 C70 119.6(5) . . ?
C71 C72 H72 120.0 . . ?
C71 C72 C73 120.0 . . ?
C73 C72 H72 120.0 . . ?
C72 C73 H73 120.0 . . ?
C74 C73 C72 120.0 . . ?
C74 C73 H73 120.0 . . ?
C73 C74 H74 120.0 . . ?
C73 C74 C76 120.0 . . ?
C76 C74 H74 120.0 . . ?
C74 C76 H76 120.0 . . ?
C0AA C76 C74 120.0 . . ?
C0AA C76 H76 120.0 . . ?
C71 C0AA H0AA 120.0 . . ?
C76 C0AA C71 120.0 . . ?
C76 C0AA H0AA 120.0 . . ?
C78 C77 C63 121.9(8) . . ?
C78 C77 C79 118.3(10) . . ?
C79 C77 C63 119.7(7) . . ?
O1A C77 C63 109.0(10) . . ?
O2A C77 C63 122.9(10) . . ?
O2A C77 O1A 127.6(13) . . ?
C77 C78 H78 120.2 . . ?
C77 C78 C82 119.7(14) . . ?
C82 C78 H78 120.2 . . ?
C77 C79 H79 120.6 . . ?
C80 C79 C77 118.9(12) . . ?
C80 C79 H79 120.6 . . ?
C79 C80 H80 118.8 . . ?
C81 C80 C79 122.3(10) . . ?
C81 C80 H80 118.8 . . ?
C80 C81 H81 121.5 . . ?
C82 C81 C80 117.1(10) . . ?
C82 C81 H81 121.5 . . ?
C78 C82 H82 118.4 . . ?
C81 C82 C78 123.2(15) . . ?
C81 C82 H82 118.4 . . ?
H66C C66A H66D 108.4 . . ?
C70A C66A H66C 110.1 . . ?
C70A C66A H66D 110.1 . . ?
C70A C66A O1A 108(2) . . ?
O1A C66A H66C 110.1 . . ?
O1A C66A H66D 110.1 . . ?
C66A C70A H70C 110.3 . . ?
C66A C70A H70D 110.3 . . ?
C66A C70A C71A 106.9(14) . . ?
H70C C70A H70D 108.6 . . ?
C71A C70A H70C 110.3 . . ?
C71A C70A H70D 110.3 . . ?
C72A C71A C70A 123.5(12) . . ?
C72A C71A C0AB 114.7(14) . . ?
C0AB C71A C70A 121.6(13) . . ?
C73A C74A H74A 121.3 . . ?
C73A C74A C76A 117.5(17) . . ?
C76A C74A H74A 121.3 . . ?
C71A C72A H72A 118.5 . . ?
C71A C72A C73A 122.9(14) . . ?
C73A C72A H72A 118.5 . . ?
C74A C73A C72A 122.2(16) . . ?
C74A C73A H73A 118.9 . . ?
C72A C73A H73A 118.9 . . ?
C74A C76A H76A 120.5 . . ?
C0AB C76A C74A 119.1(18) . . ?
C0AB C76A H76A 120.5 . . ?
C71A C0AB H0AB 118.5 . . ?
C76A C0AB C71A 123.0(17) . . ?
C76A C0AB H0AB 118.5 . . ?
C80A C81A H81A 119.7 . . ?
C82A C81A H81A 119.7 . . ?
C82A C81A C80A 120.6(19) . . ?
C81A C80A H80A 118.3 . . ?
C81A C80A C79A 123.3(16) . . ?
C79A C80A H80A 118.3 . . ?
C64 C79A C80A 109.0(18) . . ?
C64 C79A H79A 125.5 . . ?
C80A C79A H79A 125.5 . . ?
C64 C78A H78A 123.2 . . ?
C64 C78A C82A 114(3) . . ?
C82A C78A H78A 123.2 . . ?
C81A C82A C78A 126(3) . . ?
C81A C82A H82A 116.9 . . ?
C78A C82A H82A 116.9 . . ?
C77 O1A C66A 118.0(18) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -7.4(5) . . . . ?
C1 C2 C3 C14 140.0(3) . . . . ?
C1 C2 C12 C11 7.5(5) . . . . ?
C1 C2 C12 C13 -139.3(3) . . . . ?
C1 C2 C63 C64 110.5(4) . . . . ?
C1 C2 C63 C77 -108.2(4) . . . . ?
C1 C6 C7 C8 7.4(4) . . . . ?
C1 C6 C7 C40 152.4(3) . . . . ?
C1 C9 C10 C11 9.0(5) . . . . ?
C1 C9 C10 C35 146.5(4) . . . . ?
C1 C63 C64 O1 137.4(5) . . . . ?
C1 C63 C64 O2 -45.1(8) . . . . ?
C1 C63 C64 C79A -57.9(13) . . . . ?
C1 C63 C64 C78A 122.0(15) . . . . ?
C1 C63 C77 C78 -128.5(14) . . . . ?
C1 C63 C77 C79 47.7(14) . . . . ?
C1 C63 C77 O1A -130.3(15) . . . . ?
C1 C63 C77 O2A 57.0(19) . . . . ?
C2 C1 C6 C5 7.2(5) . . . . ?
C2 C1 C6 C7 -140.0(3) . . . . ?
C2 C1 C9 C8 140.7(3) . . . . ?
C2 C1 C9 C10 -7.9(5) . . . . ?
C2 C1 C63 C64 -109.3(4) . . . . ?
C2 C1 C63 C77 112.0(4) . . . . ?
C2 C3 C4 C5 8.2(5) . . . . ?
C2 C3 C4 C44 146.1(3) . . . . ?
C2 C3 C14 C13 -7.5(4) . . . . ?
C2 C3 C14 C15 -152.1(3) . . . . ?
C2 C12 C13 C14 6.8(4) . . . . ?
C2 C12 C13 C18 151.8(3) . . . . ?
C2 C63 C64 O1 62.3(6) . . . . ?
C2 C63 C64 O2 -120.2(7) . . . . ?
C2 C63 C64 C79A -133.0(12) . . . . ?
C2 C63 C64 C78A 46.9(15) . . . . ?
C2 C63 C77 C78 -53.2(14) . . . . ?
C2 C63 C77 C79 123.0(14) . . . . ?
C2 C63 C77 O1A -55.0(15) . . . . ?
C2 C63 C77 O2A 132.3(19) . . . . ?
C3 C2 C12 C11 135.7(4) . . . . ?
C3 C2 C12 C13 -11.1(4) . . . . ?
C3 C2 C63 C1 -98.6(4) . . . . ?
C3 C2 C63 C64 11.9(6) . . . . ?
C3 C2 C63 C77 153.2(4) . . . . ?
C3 C4 C5 C6 -0.6(5) . . . . ?
C3 C4 C5 C42 142.7(3) . . . . ?
C3 C4 C44 C43 -143.2(3) . . . . ?
C3 C4 C44 C45 -0.8(5) . . . . ?
C3 C14 C15 C16 143.7(4) . . . . ?
C3 C14 C15 C45 3.3(5) . . . . ?
C4 C3 C14 C13 141.2(3) . . . . ?
C4 C3 C14 C15 -3.3(5) . . . . ?
C4 C5 C6 C1 -7.2(5) . . . . ?
C4 C5 C6 C7 136.5(4) . . . . ?
C4 C5 C42 C41 -142.3(4) . . . . ?
C4 C5 C42 C43 -0.3(4) . . . . ?
C4 C44 C45 C15 0.8(6) . . . . ?
C4 C44 C45 C46 -138.9(4) . . . . ?
C5 C4 C44 C43 0.2(4) . . . . ?
C5 C4 C44 C45 142.6(4) . . . . ?
C5 C6 C7 C8 -140.9(3) . . . . ?
C5 C6 C7 C40 4.1(5) . . . . ?
C5 C42 C43 C44 0.4(4) . . . . ?
C5 C42 C43 C48 -143.6(4) . . . . ?
C6 C1 C2 C3 -0.1(4) . . . . ?
C6 C1 C2 C12 123.0(3) . . . . ?
C6 C1 C2 C63 -119.7(4) . . . . ?
C6 C1 C9 C8 12.0(4) . . . . ?
C6 C1 C9 C10 -136.7(4) . . . . ?
C6 C1 C63 C2 99.3(4) . . . . ?
C6 C1 C63 C64 -10.0(6) . . . . ?
C6 C1 C63 C77 -148.7(4) . . . . ?
C6 C5 C42 C41 1.7(5) . . . . ?
C6 C5 C42 C43 143.7(3) . . . . ?
C6 C7 C8 C9 0.3(4) . . . . ?
C6 C7 C8 C37 145.5(4) . . . . ?
C6 C7 C40 C39 -145.3(4) . . . . ?
C6 C7 C40 C41 -3.8(5) . . . . ?
C7 C8 C9 C1 -7.8(4) . . . . ?
C7 C8 C9 C10 141.6(3) . . . . ?
C7 C8 C37 C36 -138.1(4) . . . . ?
C7 C8 C37 C38 3.7(6) . . . . ?
C7 C40 C41 C42 2.4(5) . . . . ?
C7 C40 C41 C50 -141.9(4) . . . . ?
C8 C7 C40 C39 -5.1(6) . . . . ?
C8 C7 C40 C41 136.4(4) . . . . ?
C8 C9 C10 C11 -135.7(4) . . . . ?
C8 C9 C10 C35 1.8(5) . . . . ?
C8 C37 C38 C32 -137.9(4) . . . . ?
C8 C37 C38 C39 -3.6(5) . . . . ?
C8 C37 C38 C62 64.2(6) . . . . ?
C9 C1 C2 C3 -123.1(3) . . . . ?
C9 C1 C2 C12 -0.1(4) . . . . ?
C9 C1 C2 C63 117.2(4) . . . . ?
C9 C1 C6 C5 135.3(4) . . . . ?
C9 C1 C6 C7 -11.9(4) . . . . ?
C9 C1 C63 C2 -99.2(4) . . . . ?
C9 C1 C63 C64 151.6(4) . . . . ?
C9 C1 C63 C77 12.8(6) . . . . ?
C9 C8 C37 C36 3.2(5) . . . . ?
C9 C8 C37 C38 145.0(4) . . . . ?
C9 C10 C11 C12 -1.1(5) . . . . ?
C9 C10 C11 C20 141.4(4) . . . . ?
C9 C10 C35 C21 -143.2(3) . . . . ?
C9 C10 C35 C36 -0.1(6) . . . . ?
C10 C11 C12 C2 -7.3(5) . . . . ?
C10 C11 C12 C13 136.0(4) . . . . ?
C10 C11 C20 C19 -143.1(3) . . . . ?
C10 C11 C20 C21 0.6(4) . . . . ?
C10 C35 C36 C31 -139.2(4) . . . . ?
C10 C35 C36 C37 0.0(6) . . . . ?
C11 C10 C35 C21 -0.2(4) . . . . ?
C11 C10 C35 C36 142.8(4) . . . . ?
C11 C12 C13 C14 -141.3(3) . . . . ?
C11 C12 C13 C18 3.7(5) . . . . ?
C11 C20 C21 C22 -143.9(3) . . . . ?
C11 C20 C21 C35 -0.7(4) . . . . ?
C12 C2 C3 C4 -136.1(4) . . . . ?
C12 C2 C3 C14 11.4(4) . . . . ?
C12 C2 C63 C1 100.4(4) . . . . ?
C12 C2 C63 C64 -149.1(4) . . . . ?
C12 C2 C63 C77 -7.8(6) . . . . ?
C12 C11 C20 C19 -0.1(5) . . . . ?
C12 C11 C20 C21 143.6(3) . . . . ?
C12 C13 C14 C3 0.4(4) . . . . ?
C12 C13 C14 C15 145.1(3) . . . . ?
C12 C13 C18 C17 -144.5(4) . . . . ?
C12 C13 C18 C19 -2.9(5) . . . . ?
C13 C14 C15 C16 3.5(6) . . . . ?
C13 C14 C15 C45 -136.9(4) . . . . ?
C13 C18 C19 C20 0.6(5) . . . . ?
C13 C18 C19 C24 -142.5(4) . . . . ?
C14 C3 C4 C5 -135.9(4) . . . . ?
C14 C3 C4 C44 2.0(5) . . . . ?
C14 C13 C18 C17 -3.5(6) . . . . ?
C14 C13 C18 C19 138.2(4) . . . . ?
C14 C15 C16 C17 -2.8(5) . . . . ?
C14 C15 C16 C60 -138.6(4) . . . . ?
C14 C15 C16 C61 68.8(6) . . . . ?
C14 C15 C45 C44 -2.1(5) . . . . ?
C14 C15 C45 C46 141.8(4) . . . . ?
C15 C16 C17 C18 -0.9(5) . . . . ?
C15 C16 C17 C25 -131.5(4) . . . . ?
C15 C16 C17 C61 115.1(6) . . . . ?
C15 C16 C60 C46 -5.6(4) . . . . ?
C15 C16 C60 C59 139.7(4) . . . . ?
C15 C16 C61 C17 -105.6(5) . . . . ?
C15 C45 C46 C47 -143.7(4) . . . . ?
C15 C45 C46 C60 -0.6(4) . . . . ?
C16 C15 C45 C44 -146.8(4) . . . . ?
C16 C15 C45 C46 -3.0(4) . . . . ?
C16 C17 C18 C13 4.0(6) . . . . ?
C16 C17 C18 C19 -141.1(4) . . . . ?
C16 C17 C25 C24 141.3(3) . . . . ?
C16 C17 C25 C26 -2.2(5) . . . . ?
C17 C16 C60 C46 -141.3(4) . . . . ?
C17 C16 C60 C59 4.1(6) . . . . ?
C17 C18 C19 C20 146.7(4) . . . . ?
C17 C18 C19 C24 3.7(4) . . . . ?
C17 C25 C26 C27 140.7(4) . . . . ?
C17 C25 C26 C59 2.3(6) . . . . ?
C18 C13 C14 C3 -145.0(4) . . . . ?
C18 C13 C14 C15 -0.3(6) . . . . ?
C18 C17 C25 C24 5.6(4) . . . . ?
C18 C17 C25 C26 -137.9(4) . . . . ?
C18 C17 C61 C16 104.9(5) . . . . ?
C18 C19 C20 C11 0.9(5) . . . . ?
C18 C19 C20 C21 -138.7(4) . . . . ?
C18 C19 C24 C23 142.7(4) . . . . ?
C18 C19 C24 C25 -0.1(4) . . . . ?
C19 C20 C21 C22 0.1(5) . . . . ?
C19 C20 C21 C35 143.2(3) . . . . ?
C19 C24 C25 C17 -3.4(4) . . . . ?
C19 C24 C25 C26 140.9(4) . . . . ?
C20 C11 C12 C2 -145.5(4) . . . . ?
C20 C11 C12 C13 -2.2(5) . . . . ?
C20 C19 C24 C23 -0.2(5) . . . . ?
C20 C19 C24 C25 -143.0(4) . . . . ?
C20 C21 C22 C23 0.0(5) . . . . ?
C20 C21 C22 C30 138.1(4) . . . . ?
C20 C21 C35 C10 0.6(4) . . . . ?
C20 C21 C35 C36 -142.6(4) . . . . ?
C21 C22 C23 C24 -0.2(5) . . . . ?
C21 C22 C23 C28 142.0(3) . . . . ?
C21 C22 C30 C29 -141.6(4) . . . . ?
C21 C22 C30 C31 0.9(5) . . . . ?
C21 C35 C36 C31 -0.5(5) . . . . ?
C21 C35 C36 C37 138.7(4) . . . . ?
C22 C21 C35 C10 144.0(3) . . . . ?
C22 C21 C35 C36 0.9(5) . . . . ?
C22 C23 C24 C19 0.3(5) . . . . ?
C22 C23 C24 C25 138.5(4) . . . . ?
C22 C23 C28 C27 -141.9(4) . . . . ?
C22 C23 C28 C29 0.7(4) . . . . ?
C22 C30 C31 C32 -138.8(4) . . . . ?
C22 C30 C31 C36 -0.5(5) . . . . ?
C23 C22 C30 C29 1.0(4) . . . . ?
C23 C22 C30 C31 143.4(4) . . . . ?
C23 C24 C25 C17 -146.0(4) . . . . ?
C23 C24 C25 C26 -1.7(5) . . . . ?
C23 C28 C29 C30 -0.1(4) . . . . ?
C23 C28 C29 C34 -142.5(4) . . . . ?
C24 C19 C20 C11 139.7(4) . . . . ?
C24 C19 C20 C21 0.0(5) . . . . ?
C24 C23 C28 C27 0.3(5) . . . . ?
C24 C23 C28 C29 142.9(3) . . . . ?
C24 C25 C26 C27 1.3(5) . . . . ?
C24 C25 C26 C59 -137.1(4) . . . . ?
C25 C17 C18 C13 139.4(4) . . . . ?
C25 C17 C18 C19 -5.7(4) . . . . ?
C25 C17 C61 C16 -105.2(5) . . . . ?
C25 C26 C27 C28 -0.1(6) . . . . ?
C25 C26 C27 C57 -142.8(4) . . . . ?
C25 C26 C59 C56 143.1(4) . . . . ?
C25 C26 C59 C60 1.0(6) . . . . ?
C26 C27 C28 C23 -0.8(5) . . . . ?
C26 C27 C28 C29 -139.2(4) . . . . ?
C26 C27 C57 C56 -0.3(4) . . . . ?
C26 C27 C57 C58 142.9(4) . . . . ?
C26 C59 C60 C16 -4.2(6) . . . . ?
C26 C59 C60 C46 137.3(4) . . . . ?
C27 C26 C59 C56 0.0(4) . . . . ?
C27 C26 C59 C60 -142.0(4) . . . . ?
C27 C28 C29 C30 142.8(3) . . . . ?
C27 C28 C29 C34 0.3(5) . . . . ?
C27 C57 C58 C34 0.4(5) . . . . ?
C27 C57 C58 C53 -138.7(4) . . . . ?
C28 C23 C24 C19 -137.3(4) . . . . ?
C28 C23 C24 C25 0.9(5) . . . . ?
C28 C27 C57 C56 -143.0(4) . . . . ?
C28 C27 C57 C58 0.3(5) . . . . ?
C28 C29 C30 C22 -0.6(4) . . . . ?
C28 C29 C30 C31 -143.2(3) . . . . ?
C28 C29 C34 C33 138.1(4) . . . . ?
C28 C29 C34 C58 0.3(5) . . . . ?
C29 C30 C31 C32 -0.3(5) . . . . ?
C29 C30 C31 C36 137.9(4) . . . . ?
C29 C34 C58 C53 143.0(4) . . . . ?
C29 C34 C58 C57 -0.7(5) . . . . ?
C30 C22 C23 C24 -143.1(3) . . . . ?
C30 C22 C23 C28 -1.0(4) . . . . ?
C30 C29 C34 C33 -0.1(5) . . . . ?
C30 C29 C34 C58 -137.8(4) . . . . ?
C30 C31 C32 C33 1.1(5) . . . . ?
C30 C31 C32 C38 147.1(4) . . . . ?
C30 C31 C36 C35 0.3(5) . . . . ?
C30 C31 C36 C37 -143.1(4) . . . . ?
C31 C32 C33 C34 -1.4(5) . . . . ?
C31 C32 C33 C52 138.0(4) . . . . ?
C31 C32 C38 C37 -7.6(4) . . . . ?
C31 C32 C38 C39 -141.2(3) . . . . ?
C31 C32 C38 C62 150.0(5) . . . . ?
C31 C36 C37 C8 142.0(4) . . . . ?
C31 C36 C37 C38 -4.8(4) . . . . ?
C32 C31 C36 C35 143.5(4) . . . . ?
C32 C31 C36 C37 0.1(4) . . . . ?
C32 C33 C34 C29 0.9(5) . . . . ?
C32 C33 C34 C58 143.0(4) . . . . ?
C32 C33 C52 C51 -1.0(6) . . . . ?
C32 C33 C52 C53 -142.9(4) . . . . ?
C32 C38 C39 C40 128.4(4) . . . . ?
C32 C38 C39 C51 0.0(5) . . . . ?
C32 C38 C39 C62 -116.0(5) . . . . ?
C32 C38 C62 C39 103.6(5) . . . . ?
C33 C32 C38 C37 137.3(4) . . . . ?
C33 C32 C38 C39 3.7(5) . . . . ?
C33 C32 C38 C62 -65.1(6) . . . . ?
C33 C34 C58 C53 0.5(4) . . . . ?
C33 C34 C58 C57 -143.2(3) . . . . ?
C33 C52 C53 C54 142.8(4) . . . . ?
C33 C52 C53 C58 -0.4(4) . . . . ?
C34 C29 C30 C22 142.4(4) . . . . ?
C34 C29 C30 C31 -0.2(5) . . . . ?
C34 C33 C52 C51 142.7(4) . . . . ?
C34 C33 C52 C53 0.8(4) . . . . ?
C35 C10 C11 C12 -142.8(3) . . . . ?
C35 C10 C11 C20 -0.2(4) . . . . ?
C35 C21 C22 C23 -139.1(4) . . . . ?
C35 C21 C22 C30 -1.1(5) . . . . ?
C35 C36 C37 C8 -1.6(5) . . . . ?
C35 C36 C37 C38 -148.4(4) . . . . ?
C36 C31 C32 C33 -141.3(4) . . . . ?
C36 C31 C32 C38 4.7(4) . . . . ?
C36 C37 C38 C32 7.6(4) . . . . ?
C36 C37 C38 C39 141.9(3) . . . . ?
C36 C37 C38 C62 -150.3(4) . . . . ?
C37 C8 C9 C1 -152.8(3) . . . . ?
C37 C8 C9 C10 -3.4(6) . . . . ?
C37 C38 C39 C40 -0.7(5) . . . . ?
C37 C38 C39 C51 -129.0(4) . . . . ?
C37 C38 C39 C62 115.0(5) . . . . ?
C37 C38 C62 C39 -102.5(5) . . . . ?
C38 C32 C33 C34 -142.8(4) . . . . ?
C38 C32 C33 C52 -3.4(6) . . . . ?
C38 C39 C40 C7 4.9(6) . . . . ?
C38 C39 C40 C41 -140.2(4) . . . . ?
C38 C39 C51 C50 140.8(3) . . . . ?
C38 C39 C51 C52 -4.3(5) . . . . ?
C39 C40 C41 C42 148.3(4) . . . . ?
C39 C40 C41 C50 4.0(4) . . . . ?
C39 C51 C52 C33 4.9(6) . . . . ?
C39 C51 C52 C53 142.3(4) . . . . ?
C40 C7 C8 C9 -144.5(4) . . . . ?
C40 C7 C8 C37 0.7(5) . . . . ?
C40 C39 C51 C50 7.0(4) . . . . ?
C40 C39 C51 C52 -138.1(4) . . . . ?
C40 C39 C62 C38 105.3(5) . . . . ?
C40 C41 C42 C5 -1.4(5) . . . . ?
C40 C41 C42 C43 -139.2(4) . . . . ?
C40 C41 C50 C49 143.8(4) . . . . ?
C40 C41 C50 C51 0.5(4) . . . . ?
C41 C42 C43 C44 142.9(3) . . . . ?
C41 C42 C43 C48 -1.1(5) . . . . ?
C41 C50 C51 C39 -4.7(4) . . . . ?
C41 C50 C51 C52 141.4(4) . . . . ?
C42 C5 C6 C1 -146.8(3) . . . . ?
C42 C5 C6 C7 -3.0(5) . . . . ?
C42 C41 C50 C49 -0.3(6) . . . . ?
C42 C41 C50 C51 -143.6(4) . . . . ?
C42 C43 C44 C4 -0.4(4) . . . . ?
C42 C43 C44 C45 -143.0(4) . . . . ?
C42 C43 C48 C47 138.4(4) . . . . ?
C42 C43 C48 C49 1.3(6) . . . . ?
C43 C44 C45 C15 139.0(4) . . . . ?
C43 C44 C45 C46 -0.6(5) . . . . ?
C43 C48 C49 C50 -0.9(6) . . . . ?
C43 C48 C49 C54 141.7(4) . . . . ?
C44 C4 C5 C6 -143.3(3) . . . . ?
C44 C4 C5 C42 0.0(4) . . . . ?
C44 C43 C48 C47 -1.5(6) . . . . ?
C44 C43 C48 C49 -138.6(4) . . . . ?
C44 C45 C46 C47 0.3(6) . . . . ?
C44 C45 C46 C60 143.4(4) . . . . ?
C45 C15 C16 C17 141.2(4) . . . . ?
C45 C15 C16 C60 5.3(4) . . . . ?
C45 C15 C16 C61 -147.3(5) . . . . ?
C45 C46 C47 C48 -0.5(6) . . . . ?
C45 C46 C47 C55 137.5(4) . . . . ?
C45 C46 C60 C16 3.9(4) . . . . ?
C45 C46 C60 C59 -142.0(4) . . . . ?
C46 C47 C48 C43 1.1(6) . . . . ?
C46 C47 C48 C49 143.1(4) . . . . ?
C46 C47 C55 C54 -142.9(4) . . . . ?
C46 C47 C55 C56 0.5(6) . . . . ?
C47 C46 C60 C16 146.8(4) . . . . ?
C47 C46 C60 C59 1.0(6) . . . . ?
C47 C48 C49 C50 -143.0(4) . . . . ?
C47 C48 C49 C54 -0.5(4) . . . . ?
C47 C55 C56 C57 -138.4(4) . . . . ?
C47 C55 C56 C59 -0.1(6) . . . . ?
C48 C43 C44 C4 143.8(4) . . . . ?
C48 C43 C44 C45 1.3(5) . . . . ?
C48 C47 C55 C54 -0.8(4) . . . . ?
C48 C47 C55 C56 142.6(4) . . . . ?
C48 C49 C50 C41 0.4(6) . . . . ?
C48 C49 C50 C51 138.5(4) . . . . ?
C48 C49 C54 C53 -141.7(4) . . . . ?
C48 C49 C54 C55 0.0(4) . . . . ?
C49 C50 C51 C39 -147.0(4) . . . . ?
C49 C50 C51 C52 -0.9(6) . . . . ?
C49 C54 C55 C47 0.5(4) . . . . ?
C49 C54 C55 C56 -141.8(4) . . . . ?
C50 C41 C42 C5 138.5(4) . . . . ?
C50 C41 C42 C43 0.6(5) . . . . ?
C50 C49 C54 C53 1.3(6) . . . . ?
C50 C49 C54 C55 143.0(4) . . . . ?
C50 C51 C52 C33 -136.7(4) . . . . ?
C50 C51 C52 C53 0.7(5) . . . . ?
C51 C39 C40 C7 138.3(4) . . . . ?
C51 C39 C40 C41 -6.7(4) . . . . ?
C51 C39 C62 C38 -104.4(5) . . . . ?
C51 C52 C53 C54 0.4(5) . . . . ?
C51 C52 C53 C58 -142.8(4) . . . . ?
C52 C33 C34 C29 -142.9(4) . . . . ?
C52 C33 C34 C58 -0.8(4) . . . . ?
C52 C53 C54 C49 -1.4(6) . . . . ?
C52 C53 C54 C55 -138.8(4) . . . . ?
C52 C53 C58 C34 0.0(4) . . . . ?
C52 C53 C58 C57 143.1(4) . . . . ?
C53 C54 C55 C47 142.1(4) . . . . ?
C53 C54 C55 C56 -0.2(6) . . . . ?
C54 C49 C50 C41 -138.2(4) . . . . ?
C54 C49 C50 C51 -0.1(6) . . . . ?
C54 C53 C58 C34 -143.8(4) . . . . ?
C54 C53 C58 C57 -0.7(6) . . . . ?
C54 C55 C56 C57 0.0(5) . . . . ?
C54 C55 C56 C59 138.3(4) . . . . ?
C55 C47 C48 C43 -141.3(4) . . . . ?
C55 C47 C48 C49 0.8(4) . . . . ?
C55 C56 C57 C27 143.7(4) . . . . ?
C55 C56 C57 C58 -0.1(5) . . . . ?
C55 C56 C59 C26 -142.6(4) . . . . ?
C55 C56 C59 C60 0.2(6) . . . . ?
C56 C57 C58 C34 139.5(4) . . . . ?
C56 C57 C58 C53 0.5(5) . . . . ?
C56 C59 C60 C16 -142.1(4) . . . . ?
C56 C59 C60 C46 -0.6(6) . . . . ?
C57 C27 C28 C23 137.8(4) . . . . ?
C57 C27 C28 C29 -0.6(5) . . . . ?
C57 C56 C59 C26 -0.2(4) . . . . ?
C57 C56 C59 C60 142.5(4) . . . . ?
C58 C53 C54 C49 137.8(4) . . . . ?
C58 C53 C54 C55 0.5(5) . . . . ?
C59 C26 C27 C28 142.9(4) . . . . ?
C59 C26 C27 C57 0.2(4) . . . . ?
C59 C56 C57 C27 0.3(4) . . . . ?
C59 C56 C57 C58 -143.5(4) . . . . ?
C60 C16 C17 C18 129.7(4) . . . . ?
C60 C16 C17 C25 -0.9(5) . . . . ?
C60 C16 C17 C61 -114.3(6) . . . . ?
C60 C16 C61 C17 106.3(5) . . . . ?
C60 C46 C47 C48 -138.8(4) . . . . ?
C60 C46 C47 C55 -0.9(6) . . . . ?
C61 C16 C17 C18 -116.0(6) . . . . ?
C61 C16 C17 C25 113.5(6) . . . . ?
C61 C16 C60 C46 147.1(5) . . . . ?
C61 C16 C60 C59 -67.5(7) . . . . ?
C61 C17 C18 C13 -66.7(7) . . . . ?
C61 C17 C18 C19 148.2(6) . . . . ?
C61 C17 C25 C24 -149.0(5) . . . . ?
C61 C17 C25 C26 67.4(7) . . . . ?
C62 C38 C39 C40 -115.6(5) . . . . ?
C62 C38 C39 C51 116.0(5) . . . . ?
C62 C39 C40 C7 -66.9(6) . . . . ?
C62 C39 C40 C41 148.1(5) . . . . ?
C62 C39 C51 C50 -147.7(5) . . . . ?
C62 C39 C51 C52 67.2(6) . . . . ?
C63 C1 C2 C3 119.6(4) . . . . ?
C63 C1 C2 C12 -117.3(4) . . . . ?
C63 C1 C6 C5 -60.3(5) . . . . ?
C63 C1 C6 C7 152.5(4) . . . . ?
C63 C1 C9 C8 -153.0(4) . . . . ?
C63 C1 C9 C10 58.4(5) . . . . ?
C63 C2 C3 C4 59.9(5) . . . . ?
C63 C2 C3 C14 -152.7(4) . . . . ?
C63 C2 C12 C11 -59.9(5) . . . . ?
C63 C2 C12 C13 153.4(4) . . . . ?
C63 C64 O1 C66 179.8(8) . . . . ?
C63 C64 C79A C80A -167.9(12) . . . . ?
C63 C64 C78A C82A 166.6(15) . . . . ?
C63 C77 C78 C82 -177.3(14) . . . . ?
C63 C77 C79 C80 175.2(14) . . . . ?
C63 C77 O1A C66A 180(2) . . . . ?
C64 C63 C77 C78 90.1(14) . . . . ?
C64 C63 C77 C79 -93.7(14) . . . . ?
C64 C63 C77 O1A 88.4(15) . . . . ?
C64 C63 C77 O2A -84.3(19) . . . . ?
C64 O1 C66 C70 -82.2(10) . . . . ?
C64 C78A C82A C81A 10(4) . . . . ?
O1 C66 C70 C71 -64.6(10) . . . . ?
C66 C70 C71 C72 -76.8(8) . . . . ?
C66 C70 C71 C0AA 104.7(7) . . . . ?
O2 C64 O1 C66 2.3(12) . . . . ?
C70 C71 C72 C73 -178.5(5) . . . . ?
C70 C71 C0AA C76 178.5(5) . . . . ?
C71 C72 C73 C74 0.0 . . . . ?
C72 C71 C0AA C76 0.0 . . . . ?
C72 C73 C74 C76 0.0 . . . . ?
C73 C74 C76 C0AA 0.0 . . . . ?
C74 C76 C0AA C71 0.0 . . . . ?
C0AA C71 C72 C73 0.0 . . . . ?
C77 C63 C64 O1 -81.9(6) . . . . ?
C77 C63 C64 O2 95.6(8) . . . . ?
C77 C63 C64 C79A 82.9(13) . . . . ?
C77 C63 C64 C78A -97.2(15) . . . . ?
C77 C78 C82 C81 -2(3) . . . . ?
C77 C79 C80 C81 6(3) . . . . ?
C78 C77 C79 C80 -8(3) . . . . ?
C79 C77 C78 C82 6(3) . . . . ?
C79 C80 C81 C82 -2.1(19) . . . . ?
C80 C81 C82 C78 0(2) . . . . ?
C66A C70A C71A C72A 68.4(19) . . . . ?
C66A C70A C71A C0AB -105.3(19) . . . . ?
C70A C66A O1A C77 75(3) . . . . ?
C70A C71A C72A C73A 177.7(13) . . . . ?
C70A C71A C0AB C76A -176.4(14) . . . . ?
C71A C72A C73A C74A 3(2) . . . . ?
C74A C76A C0AB C71A -6(2) . . . . ?
C72A C71A C0AB C76A 9(2) . . . . ?
C73A C74A C76A C0AB 0(2) . . . . ?
C76A C74A C73A C72A 1(3) . . . . ?
C0AB C71A C72A C73A -8(2) . . . . ?
C81A C80A C79A C64 -7(3) . . . . ?
C80A C81A C82A C78A -6(4) . . . . ?
C79A C64 C78A C82A -14(3) . . . . ?
C78A C64 C79A C80A 12(3) . . . . ?
C82A C81A C80A C79A 4(3) . . . . ?
O1A C66A C70A C71A 72(2) . . . . ?
O2A C77 O1A C66A -8(4) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Toluene, Methanol'
