# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_SHELXD
_database_code_depnum_ccdc_archive 'CCDC 1420203'
_audit_update_record             
;
2015-08-24 deposited with the CCDC.
2016-08-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C82 H14 O2'
_chemical_formula_sum            'C82 H14 O2'
_chemical_formula_weight         1030.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   10.9852(7)
_cell_length_b                   20.5331(14)
_cell_length_c                   19.4487(13)
_cell_angle_alpha                90
_cell_angle_beta                 91.193(6)
_cell_angle_gamma                90
_cell_volume                     4385.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    2558
_cell_measurement_theta_min      30.9
_cell_measurement_theta_max      68.2

_exptl_crystal_description       Prism
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_F_000             2088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    0.729
_shelx_estimated_absorpt_T_min   0.868
_shelx_estimated_absorpt_T_max   0.868
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.850
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device_type  'Rigaku Pilatus 200K'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            28337
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.130
_diffrn_reflns_theta_max         67.997
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             7775
_reflns_number_gt                5734
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXD-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2500P)²+4.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7775
_refine_ls_number_parameters     1296
_refine_ls_number_restraints     1156
_refine_ls_R_factor_all          0.1649
_refine_ls_R_factor_gt           0.1491
_refine_ls_wR_factor_ref         0.4125
_refine_ls_wR_factor_gt          0.3966
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.351
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.609(3) 0.693(2) 0.2817(17) 0.064(8) Uani 0.5 1 d . . P A 3
C2 C 0.730(2) 0.6495(13) 0.2510(11) 0.071(5) Uani 0.5 1 d . . P A 3
C5 C 0.7201(9) 0.6863(3) 0.4018(4) 0.062(3) Uani 0.5 1 d G . P A 3
C6 C 0.6254(9) 0.7082(3) 0.3593(4) 0.064(3) Uani 0.5 1 d G . P A 3
C7 C 0.5766(7) 0.7699(4) 0.3691(4) 0.086(4) Uani 0.5 1 d G . P A 3
C21 C 0.6225(8) 0.8097(3) 0.4213(4) 0.079(3) Uani 0.5 1 d DG . P A 3
C20 C 0.7173(8) 0.7878(4) 0.4637(3) 0.065(3) Uani 0.5 1 d DG . P A 3
C19 C 0.7661(7) 0.7261(4) 0.4540(4) 0.075(3) Uani 0.5 1 d G . P A 3
C8 C 0.5545(19) 0.7980(10) 0.3017(6) 0.085(5) Uani 0.5 1 d . . P A 3
C9 C 0.580(2) 0.7470(9) 0.2486(12) 0.078(5) Uani 0.5 1 d . . P A 3
C10 C 0.636(3) 0.7681(10) 0.1880(8) 0.068(4) Uani 0.5 1 d . . P A 3
C11 C 0.7347(19) 0.7383(8) 0.1648(9) 0.066(5) Uani 0.5 1 d . . P A 3
C12 C 0.7877(13) 0.6834(8) 0.1922(7) 0.066(4) Uani 0.5 1 d . . P A 3
C13 C 0.9169(11) 0.6776(6) 0.2022(5) 0.077(3) Uani 0.5 1 d . . P A 3
C14 C 0.9431(6) 0.6464(4) 0.2699(3) 0.078(3) Uani 0.5 1 d G . P A 3
C15 C 1.0475(5) 0.6648(5) 0.3067(4) 0.096(4) Uani 0.5 1 d G . P A 3
C16 C 1.0419(6) 0.6768(4) 0.3769(4) 0.088(4) Uani 0.5 1 d G . P A 3
C17 C 0.9320(8) 0.6703(4) 0.4104(3) 0.083(3) Uani 0.5 1 d G . P A 3
C4 C 0.8277(6) 0.6519(4) 0.3736(3) 0.070(2) Uani 0.5 1 d G . P A 3
C3 C 0.8332(5) 0.6399(4) 0.3034(3) 0.067(2) Uani 0.5 1 d G . P A 3
C18 C 0.8943(13) 0.7200(6) 0.4604(5) 0.073(3) Uani 0.5 1 d . . P A 3
C22 C 0.6373(12) 0.8782(6) 0.4087(6) 0.076(3) Uani 0.5 1 d D . P A 3
C23 C 0.6113(15) 0.9050(7) 0.3456(8) 0.068(3) Uani 0.5 1 d D . P A 3
C24 C 0.5672(14) 0.8621(6) 0.2909(7) 0.095(4) Uani 0.5 1 d D . P A 3
C25 C 0.6178(19) 0.8849(7) 0.2253(8) 0.082(5) Uani 0.5 1 d D . P A 3
C26 C 0.6530(19) 0.8433(16) 0.1818(7) 0.122(9) Uani 0.5 1 d . . P A 3
C27 C 0.764(2) 0.8514(9) 0.1467(7) 0.098(5) Uani 0.5 1 d . . P A 3
C28 C 0.830(4) 0.7831(11) 0.1345(15) 0.114(12) Uani 0.5 1 d . . P A 3
C29 C 0.9424(17) 0.7783(9) 0.1345(5) 0.101(6) Uani 0.5 1 d . . P A 3
C30 C 1.0017(13) 0.7160(13) 0.1673(6) 0.101(7) Uani 0.5 1 d . . P A 3
C31 C 1.1180(9) 0.7281(7) 0.1998(5) 0.100(5) Uani 0.5 1 d D . P A 3
C32 C 1.1454(12) 0.6993(7) 0.2668(7) 0.087(4) Uani 0.5 1 d D U P A 3
C33 C 1.2379(9) 0.7448(7) 0.2995(5) 0.090(3) Uani 0.5 1 d D U P A 3
C34 C 1.2228(9) 0.7598(6) 0.3675(6) 0.090(2) Uani 0.5 1 d D U P A 3
C35 C 1.1354(13) 0.7201(9) 0.4018(8) 0.081(3) Uani 0.5 1 d . U P A 3
C36 C 1.0977(14) 0.7690(8) 0.4581(7) 0.083(3) Uani 0.5 1 d . U P A 3
C37 C 0.9741(16) 0.7711(7) 0.4809(6) 0.073(3) Uani 0.5 1 d . U P A 3
C38 C 0.9143(13) 0.8410(6) 0.4916(4) 0.075(3) Uani 0.5 1 d D U P A 3
C39 C 0.7962(11) 0.8466(6) 0.4825(4) 0.082(2) Uani 0.5 1 d D U P A 3
C40 C 0.7469(13) 0.8965(6) 0.4503(7) 0.090(3) Uani 0.5 1 d D U P A 3
C41 C 0.8137(15) 0.9498(6) 0.4221(7) 0.092(3) Uani 0.5 1 d D U P A 3
C42 C 0.7899(16) 0.9784(7) 0.3550(9) 0.097(3) Uani 0.5 1 d . U P A 3
C43 C 0.6922(13) 0.9555(6) 0.3173(7) 0.089(3) Uani 0.5 1 d D U P A 3
C44 C 0.6964(15) 0.9424(7) 0.2417(7) 0.098(3) Uani 0.5 1 d D U P A 3
C45 C 0.7998(7) 0.9587(5) 0.2099(5) 0.097(3) Uani 0.5 1 d G U P A 3
C46 C 0.8305(9) 0.9121(4) 0.1614(4) 0.090(3) Uani 0.5 1 d G U P A 3
C47 C 0.9515(10) 0.9037(4) 0.1438(3) 0.093(3) Uani 0.5 1 d G U P A 3
C64 C 1.0417(8) 0.9419(5) 0.1746(4) 0.105(3) Uani 0.5 1 d G U P A 3
C63 C 1.0109(8) 0.9885(4) 0.2231(4) 0.111(3) Uani 0.5 1 d G U P A 3
C62 C 0.8900(9) 0.9969(4) 0.2408(4) 0.105(3) Uani 0.5 1 d G U P A 3
C48 C 1.0056(18) 0.8397(8) 0.1330(7) 0.098(3) Uani 0.5 1 d . U P A 3
C49 C 1.1309(10) 0.8395(5) 0.1597(4) 0.107(3) Uani 0.5 1 d G U P A 3
C50 C 1.1820(10) 0.7857(4) 0.1927(4) 0.105(4) Uani 0.5 1 d DG U P A 3
C51 C 1.2559(9) 0.7941(4) 0.2509(4) 0.106(3) Uani 0.5 1 d DG U P A 3
C52 C 1.2788(8) 0.8564(4) 0.2761(4) 0.105(3) Uani 0.5 1 d DG U P A 3
C66 C 1.2277(9) 0.9102(3) 0.2431(4) 0.113(3) Uani 0.5 1 d DG U P A 3
C65 C 1.1538(10) 0.9018(4) 0.1849(4) 0.113(3) Uani 0.5 1 d G U P A 3
C53 C 1.2744(14) 0.8709(7) 0.3498(6) 0.105(3) Uani 0.5 1 d D U P A 3
C54 C 1.2496(15) 0.8202(8) 0.3947(8) 0.097(3) Uani 0.5 1 d D U P A 3
C55 C 1.1675(16) 0.8284(9) 0.4520(9) 0.087(3) Uani 0.5 1 d . U P A 3
C56 C 1.1140(15) 0.8852(8) 0.4615(6) 0.072(3) Uani 0.5 1 d . . P A 3
C57 C 0.9874(14) 0.8968(11) 0.4840(7) 0.093(6) Uani 0.5 1 d D . P A 3
C58 C 0.929(2) 0.9561(9) 0.4463(10) 0.111(7) Uani 0.5 1 d D . P A 3
C59 C 1.0527(14) 0.9791(7) 0.4046(6) 0.104(8) Uani 0.5 1 d G . P A 3
C60 C 1.0224(12) 1.0056(6) 0.3408(7) 0.159(13) Uani 0.5 1 d G . P A 3
C70 C 1.0943(13) 0.9926(6) 0.2844(6) 0.133(11) Uani 0.5 1 d G . P A 3
C67 C 1.1964(11) 0.9530(7) 0.2919(5) 0.109(7) Uani 0.5 1 d DG . P A 3
C68 C 1.2266(11) 0.9265(7) 0.3557(6) 0.098(5) Uani 0.5 1 d DG . P A 3
C69 C 1.1548(15) 0.9395(7) 0.4121(5) 0.088(8) Uani 0.5 1 d G . P A 3
C61 C 0.895(2) 1.0081(9) 0.3193(10) 0.115(5) Uani 0.5 1 d . . P A 3
C71 C 0.5883(6) 0.6234(2) 0.2603(2) 0.0880(15) Uani 1 1 d . . . . .
C72 C 0.5304(4) 0.6117(2) 0.1902(2) 0.0711(11) Uani 1 1 d . . . . .
C73 C 0.5855(5) 0.5721(2) 0.1436(3) 0.0830(14) Uani 1 1 d . . . . .
H1 H 0.6617 0.5524 0.1548 0.100 Uiso 1 1 calc R U . . .
C74 C 0.5298(5) 0.5606(3) 0.0797(3) 0.0834(14) Uani 1 1 d . . . . .
H2 H 0.5687 0.5335 0.0472 0.100 Uiso 1 1 calc R U . . .
C75 C 0.4207(5) 0.5877(3) 0.0635(2) 0.0827(14) Uani 1 1 d . . . . .
H3 H 0.3837 0.5801 0.0196 0.099 Uiso 1 1 calc R U . . .
C76 C 0.3632(5) 0.6264(3) 0.1108(3) 0.0980(17) Uani 1 1 d . . . . .
H4 H 0.2858 0.6448 0.1000 0.118 Uiso 1 1 calc R U . . .
C77 C 0.4179(5) 0.6382(3) 0.1732(3) 0.0863(15) Uani 1 1 d . . . . .
H5 H 0.3781 0.6651 0.2055 0.104 Uiso 1 1 calc R U . . .
C78 C 0.5789(11) 0.5666(6) 0.3070(5) 0.068(3) Uani 0.5 1 d . . P A 1
H6 H 0.6426 0.5683 0.3438 0.081 Uiso 0.5 1 calc R U P A 1
H7 H 0.5869 0.5253 0.2814 0.081 Uiso 0.5 1 calc R U P A 1
C79 C 0.4484(12) 0.5733(6) 0.3378(6) 0.073(3) Uani 0.5 1 d . . P A 1
H8 H 0.4371 0.6184 0.3545 0.087 Uiso 0.5 1 calc R U P A 1
H9 H 0.3866 0.5651 0.3011 0.087 Uiso 0.5 1 calc R U P A 1
C80 C 0.4287(9) 0.5268(5) 0.3958(4) 0.070(2) Uani 0.5 1 d . . P A 1
H10 H 0.4356 0.4818 0.3782 0.084 Uiso 0.5 1 calc R U P A 1
H11 H 0.4939 0.5333 0.4310 0.084 Uiso 0.5 1 calc R U P A 1
C81 C 0.3088(10) 0.5344(5) 0.4288(4) 0.074(2) Uani 0.5 1 d . . P A 1
O1 O 0.2348(8) 0.5745(4) 0.4150(4) 0.102(2) Uani 0.5 1 d . . P A 1
O2 O 0.2925(7) 0.4898(4) 0.4780(3) 0.090(2) Uani 0.5 1 d . . P A 1
C82 C 0.1754(9) 0.4899(8) 0.5116(4) 0.107(4) Uani 0.5 1 d . . P A 1
H12 H 0.1234 0.5239 0.4913 0.161 Uiso 0.5 1 calc R U P A 1
H13 H 0.1877 0.4984 0.5608 0.161 Uiso 0.5 1 calc R U P A 1
H14 H 0.1362 0.4473 0.5053 0.161 Uiso 0.5 1 calc R U P A 1
C83 C 0.5108(17) 0.5869(7) 0.3239(6) 0.082(4) Uani 0.5 1 d . . P A 2
H15 H 0.5244 0.6105 0.3678 0.098 Uiso 0.5 1 calc R U P A 2
H16 H 0.4224 0.5872 0.3127 0.098 Uiso 0.5 1 calc R U P A 2
C84 C 0.5549(10) 0.5199(6) 0.3301(5) 0.084(3) Uani 0.5 1 d . . P A 2
H17 H 0.6450 0.5202 0.3326 0.100 Uiso 0.5 1 calc R U P A 2
H18 H 0.5297 0.4952 0.2884 0.100 Uiso 0.5 1 calc R U P A 2
C85 C 0.5056(10) 0.4847(5) 0.3946(4) 0.078(3) Uani 0.5 1 d . . P A 2
H19 H 0.5252 0.5116 0.4357 0.094 Uiso 0.5 1 calc R U P A 2
H20 H 0.4158 0.4819 0.3902 0.094 Uiso 0.5 1 calc R U P A 2
C86 C 0.5531(10) 0.4204(6) 0.4058(4) 0.087(3) Uani 0.5 1 d . . P A 2
O3 O 0.6258(15) 0.3957(8) 0.3756(8) 0.211(9) Uani 0.5 1 d . . P A 2
O4 O 0.5072(9) 0.3885(5) 0.4593(3) 0.114(3) Uani 0.5 1 d . . P A 2
C87 C 0.5597(10) 0.3263(6) 0.4655(6) 0.090(3) Uani 0.5 1 d . . P A 2
H21 H 0.6114 0.3181 0.4260 0.136 Uiso 0.5 1 calc R U P A 2
H22 H 0.4952 0.2934 0.4668 0.136 Uiso 0.5 1 calc R U P A 2
H23 H 0.6090 0.3241 0.5080 0.136 Uiso 0.5 1 calc R U P A 2
C152 C 1.1035(11) 0.6683(5) 0.3279(9) 0.133(9) Uani 0.5 1 d D . P A 4
C92 C 0.7899(9) 0.6586(6) 0.2181(5) 0.091(6) Uani 0.5 1 d G . P A 4
C93 C 0.7654(9) 0.7065(7) 0.1692(6) 0.091(8) Uani 0.5 1 d G . P A 4
C110 C 0.8603(13) 0.7417(6) 0.1412(5) 0.154(12) Uani 0.5 1 d DG . P A 4
C120 C 0.9798(10) 0.7290(7) 0.1620(6) 0.19(2) Uani 0.5 1 d DG . P A 4
C156 C 1.0043(8) 0.6811(6) 0.2108(7) 0.158(10) Uani 0.5 1 d DG . P A 4
C115 C 0.9094(11) 0.6459(5) 0.2389(6) 0.111(5) Uani 0.5 1 d G . P A 4
C149 C 0.6356(13) 0.9232(7) 0.2920(10) 0.154(12) Uani 0.5 1 d D . P A 4
C95 C 0.5909(12) 0.7344(5) 0.3476(6) 0.106(5) Uani 0.5 1 d G . P A 4
C107 C 0.6594(12) 0.7160(5) 0.4052(5) 0.095(4) Uani 0.5 1 d G . P A 4
C134 C 0.6999(12) 0.7628(6) 0.4520(5) 0.118(7) Uani 0.5 1 d G . P A 4
C118 C 0.6719(12) 0.8280(6) 0.4411(6) 0.124(7) Uani 0.5 1 d G . P A 4
C166 C 0.6034(12) 0.8465(5) 0.3835(8) 0.149(9) Uani 0.5 1 d G . P A 4
C164 C 0.5629(13) 0.7997(6) 0.3367(7) 0.132(10) Uani 0.5 1 d G . P A 4
C109 C 0.8254(19) 0.8101(9) 0.1339(13) 0.089(7) Uani 0.5 1 d D . P A 4
C97 C 0.7822(8) 0.6372(4) 0.3377(4) 0.090(3) Uani 0.5 1 d G . P A 4
C88 C 0.7552(7) 0.6684(5) 0.3990(5) 0.085(4) Uani 0.5 1 d G . P A 4
C141 C 0.8487(10) 0.6896(5) 0.4427(4) 0.105(5) Uani 0.5 1 d DG . P A 4
C108 C 0.9693(9) 0.6795(5) 0.4252(5) 0.129(9) Uani 0.5 1 d DG . P A 4
C130 C 0.9963(7) 0.6482(5) 0.3640(6) 0.108(4) Uani 0.5 1 d DG . P A 4
C90 C 0.9028(9) 0.6271(4) 0.3202(4) 0.107(4) Uani 0.5 1 d G . P A 4
C98 C 0.6334(16) 0.9135(8) 0.3605(13) 0.17(2) Uani 0.5 1 d D . P A 4
C99 C 0.7324(8) 0.9626(6) 0.2624(6) 0.125(7) Uani 0.5 1 d DG . P A 4
C124 C 0.7551(9) 0.9333(6) 0.1995(6) 0.144(8) Uani 0.5 1 d DG . P A 4
C137 C 0.8713(10) 0.9354(6) 0.1726(5) 0.206(10) Uani 0.5 1 d DG U P A 4
C112 C 0.9649(9) 0.9667(6) 0.2087(6) 0.175(12) Uani 0.5 1 d DG . P A 4
C151 C 0.9422(10) 0.9959(5) 0.2716(6) 0.166(10) Uani 0.5 1 d DG . P A 4
C158 C 0.8260(11) 0.9939(6) 0.2984(6) 0.29(3) Uani 0.5 1 d DG . P A 4
C104 C 1.1103(13) 0.6799(7) 0.2581(8) 0.103(6) Uani 0.5 1 d D . P A 4
C100 C 0.7246(10) 0.9431(8) 0.4012(9) 0.23(2) Uani 0.5 1 d DG . P A 4
C116 C 0.7378(12) 0.8945(8) 0.4506(9) 0.196(12) Uani 0.5 1 d G U P A 4
C122 C 0.8503(16) 0.8840(8) 0.4827(6) 0.198(11) Uani 0.5 1 d G U P A 4
C106 C 0.9497(12) 0.9221(10) 0.4654(7) 0.16(2) Uani 0.5 1 d G . P A 4
C113 C 0.9365(11) 0.9707(8) 0.4160(8) 0.24(2) Uani 0.5 1 d DG . P A 4
C103 C 0.8239(13) 0.9812(7) 0.3839(8) 0.43(6) Uani 0.5 1 d DG . P A 4
C148 C 1.0748(12) 0.7796(7) 0.1588(7) 0.152(9) Uani 0.5 1 d D . P A 4
C133 C 1.0354(14) 0.8460(8) 0.1456(10) 0.190(10) Uani 0.5 1 d D U P A 4
C139 C 0.9082(15) 0.8684(8) 0.1420(6) 0.188(9) Uani 0.5 1 d D U P A 4
C111 C 1.2634(9) 0.8658(5) 0.2738(7) 0.242(19) Uani 0.5 1 d DG . P A 4
C140 C 1.2080(10) 0.8486(5) 0.2116(7) 0.148(7) Uani 0.5 1 d DG . P A 4
C91 C 1.1208(10) 0.8892(5) 0.1814(5) 0.200(10) Uani 0.5 1 d DG U P A 4
C128 C 1.0891(8) 0.9471(5) 0.2136(4) 0.113(5) Uani 0.5 1 d DG . P A 4
C89 C 1.1445(8) 0.9642(5) 0.2759(4) 0.080(4) Uani 0.5 1 d G . P A 4
C121 C 1.2316(9) 0.9236(6) 0.3060(4) 0.096(5) Uani 0.5 1 d G . P A 4
C114 C 1.0566(17) 0.9950(10) 0.3125(11) 0.130(9) Uani 0.5 1 d D . P A 4
C123 C 1.1632(18) 0.7375(8) 0.4201(9) 0.147(10) Uani 0.5 1 d D . P A 4
C136 C 1.2170(11) 0.7540(7) 0.3115(11) 0.36(4) Uani 0.5 1 d D U P A 4
C126 C 0.8132(15) 0.7510(7) 0.4743(5) 0.111(6) Uani 0.5 1 d D . P A 4
C101 C 0.9061(17) 0.8003(9) 0.4931(5) 0.107(5) Uani 0.5 1 d D . P A 4
C125 C 1.0283(18) 0.7836(9) 0.4822(8) 0.135(11) Uani 0.5 1 d D . P A 4
C105 C 1.0597(12) 0.7235(7) 0.4517(7) 0.127(7) Uani 0.5 1 d D . P A 4
C135 C 1.1811(15) 0.7808(7) 0.1971(9) 0.26(3) Uani 0.5 1 d D . P A 4
C150 C 1.0504(15) 0.9840(10) 0.3841(10) 0.103(6) Uani 0.5 1 d D . P A 4
C157 C 0.705(3) 0.6459(16) 0.2743(9) 0.078(6) Uani 0.5 1 d . . P A 4
C161 C 0.600(4) 0.691(3) 0.286(2) 0.101(15) Uani 0.5 1 d . . P A 4
C162 C 0.600(2) 0.7533(6) 0.2314(10) 0.115(14) Uani 0.5 1 d G . P A 4
C96 C 0.676(2) 0.7579(8) 0.1752(10) 0.17(3) Uani 0.5 1 d G . P A 4
C160 C 0.7178(16) 0.8184(9) 0.1542(6) 0.155(17) Uani 0.5 1 d G . P A 4
C102 C 0.6840(16) 0.8743(7) 0.1892(8) 0.47(7) Uani 0.5 1 d DG . P A 4
C165 C 0.6083(15) 0.8697(6) 0.2454(9) 0.157(16) Uani 0.5 1 d DG . P A 4
C155 C 0.5663(14) 0.8092(7) 0.2665(9) 0.137(9) Uani 0.5 1 d G . P A 4
C168 C 1.1833(14) 0.7110(7) 0.3599(8) 0.158(9) Uani 0.5 1 d D . P A 4
C163 C 1.2503(14) 0.8400(6) 0.3875(7) 0.173(14) Uani 0.5 1 d DG . P A 4
C127 C 1.1899(17) 0.8055(5) 0.4380(8) 0.186(18) Uani 0.5 1 d DG . P A 4
C154 C 1.1053(16) 0.8368(8) 0.4786(7) 0.186(14) Uani 0.5 1 d G . P A 4
C94 C 1.0810(13) 0.9026(8) 0.4687(5) 0.176(19) Uani 0.5 1 d G . P A 4
C146 C 1.1414(13) 0.9371(5) 0.4183(5) 0.085(9) Uani 0.5 1 d G . P A 4
C131 C 1.2261(12) 0.9058(6) 0.3777(5) 0.079(4) Uani 0.5 1 d G . P A 4
C167 C 1.1859(15) 0.7320(7) 0.2473(9) 0.183(17) Uani 0.5 1 d D . P A 4
C169 C 1.2721(18) 0.8116(8) 0.3183(9) 0.24(2) Uani 0.5 1 d D . P A 4


_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 C9 1.31(5) . ?
C1 C71 1.51(4) . ?
C1 C6 1.55(3) . ?
C1 C2 1.73(4) . ?
C2 C12 1.49(3) . ?
C2 C3 1.52(2) . ?
C2 C71 1.66(3) . ?
C5 C6 1.3900 . ?
C5 C19 1.3900 . ?
C5 C4 1.491(11) . ?
C6 C7 1.3900 . ?
C7 C21 1.3900 . ?
C7 C8 1.447(17) . ?
C21 C20 1.3900 . ?
C21 C22 1.436(15) . ?
C20 C19 1.3900 . ?
C20 C39 1.526(13) . ?
C19 C18 1.417(16) . ?
C8 C24 1.34(3) . ?
C8 C9 1.50(2) . ?
C9 C10 1.41(3) . ?
C10 C11 1.33(4) . ?
C10 C26 1.56(4) . ?
C11 C12 1.37(2) . ?
C11 C28 1.52(4) . ?
C12 C13 1.433(19) . ?
C13 C30 1.406(19) . ?
C13 C14 1.489(13) . ?
C14 C15 1.3900 . ?
C14 C3 1.3900 . ?
C15 C16 1.3900 . ?
C15 C32 1.516(17) . ?
C16 C17 1.3900 . ?
C16 C35 1.436(15) . ?
C17 C4 1.3900 . ?
C17 C18 1.474(14) . ?
C4 C3 1.3900 . ?
C18 C37 1.419(18) . ?
C22 C23 1.368(19) . ?
C22 C40 1.486(19) . ?
C23 C24 1.46(2) . ?
C23 C43 1.48(2) . ?
C24 C25 1.48(2) . ?
C25 C26 1.27(3) . ?
C25 C44 1.49(2) . ?
C26 C27 1.42(3) . ?
C27 C46 1.470(17) . ?
C27 C28 1.60(3) . ?
C28 C29 1.24(4) . ?
C29 C48 1.44(2) . ?
C29 C30 1.57(3) . ?
C30 C31 1.434(17) . ?
C31 C50 1.384(14) . ?
C31 C32 1.456(17) . ?
C32 C33 1.511(11) . ?
C33 C34 1.371(14) . ?
C33 C51 1.402(14) . ?
C34 C54 1.379(17) . ?
C34 C35 1.43(2) . ?
C35 C36 1.55(2) . ?
C36 C37 1.44(2) . ?
C36 C55 1.45(2) . ?
C37 C38 1.59(2) . ?
C38 C39 1.311(18) . ?
C38 C57 1.41(2) . ?
C39 C40 1.313(17) . ?
C40 C41 1.43(2) . ?
C41 C58 1.35(3) . ?
C41 C42 1.45(2) . ?
C42 C43 1.371(19) . ?
C42 C61 1.49(3) . ?
C43 C44 1.496(18) . ?
C44 C45 1.346(19) . ?
C45 C46 1.3900 . ?
C45 C62 1.3900 . ?
C46 C47 1.3900 . ?
C47 C64 1.3900 . ?
C47 C48 1.459(19) . ?
C64 C63 1.3900 . ?
C64 C65 1.492(13) . ?
C63 C62 1.3900 . ?
C63 C70 1.490(12) . ?
C62 C61 1.54(2) . ?
C48 C49 1.46(2) . ?
C49 C50 1.3900 . ?
C49 C65 1.3900 . ?
C50 C51 1.3900 . ?
C51 C52 1.3900 . ?
C52 C66 1.3900 . ?
C52 C53 1.467(13) . ?
C66 C67 1.343(15) . ?
C66 C65 1.3900 . ?
C53 C68 1.261(19) . ?
C53 C54 1.388(18) . ?
C54 C55 1.46(3) . ?
C55 C56 1.32(3) . ?
C56 C57 1.49(3) . ?
C56 C69 1.545(17) . ?
C57 C58 1.55(3) . ?
C58 C59 1.67(3) . ?
C59 C60 1.3900 . ?
C59 C69 1.3900 . ?
C60 C70 1.3900 . ?
C60 C61 1.45(2) . ?
C70 C67 1.3900 . ?
C67 C68 1.3900 . ?
C68 C69 1.3900 . ?
C71 C157 1.38(3) . ?
C71 C161 1.48(6) . ?
C71 C78 1.482(12) . ?
C71 C72 1.513(6) . ?
C71 C83 1.690(16) . ?
C72 C73 1.369(7) . ?
C72 C77 1.384(7) . ?
C73 C74 1.395(7) . ?
C73 H1 0.9500 . ?
C74 C75 1.353(8) . ?
C74 H2 0.9500 . ?
C75 C76 1.379(8) . ?
C75 H3 0.9500 . ?
C76 C77 1.364(7) . ?
C76 H4 0.9500 . ?
C77 H5 0.9500 . ?
C78 C79 1.571(16) . ?
C78 H6 0.9900 . ?
C78 H7 0.9900 . ?
C79 C80 1.496(14) . ?
C79 H8 0.9900 . ?
C79 H9 0.9900 . ?
C80 C81 1.485(15) . ?
C80 H10 0.9900 . ?
C80 H11 0.9900 . ?
C81 O1 1.184(11) . ?
C81 O2 1.340(11) . ?
O2 C82 1.455(13) . ?
C82 H12 0.9800 . ?
C82 H13 0.9800 . ?
C82 H14 0.9800 . ?
C83 C84 1.463(19) . ?
C83 H15 0.9900 . ?
C83 H16 0.9900 . ?
C84 C85 1.556(13) . ?
C84 H17 0.9900 . ?
C84 H18 0.9900 . ?
C85 C86 1.435(17) . ?
C85 H19 0.9900 . ?
C85 H20 0.9900 . ?
C86 O3 1.123(15) . ?
C86 O4 1.336(12) . ?
O4 C87 1.405(15) . ?
C87 H21 0.9800 . ?
C87 H22 0.9800 . ?
C87 H23 0.9800 . ?
C152 C168 1.379(16) . ?
C152 C104 1.381(17) . ?
C152 C130 1.444(14) . ?
C92 C93 1.3900 . ?
C92 C115 1.3900 . ?
C92 C157 1.48(2) . ?
C93 C110 1.3900 . ?
C93 C96 1.45(2) . ?
C110 C120 1.3900 . ?
C110 C109 1.462(19) . ?
C120 C156 1.3900 . ?
C120 C148 1.475(13) . ?
C156 C115 1.3900 . ?
C156 C104 1.469(15) . ?
C115 C90 1.632(14) . ?
C149 C98 1.35(2) . ?
C149 C165 1.45(2) . ?
C149 C99 1.464(17) . ?
C95 C107 1.3900 . ?
C95 C164 1.3900 . ?
C95 C161 1.50(5) . ?
C107 C134 1.3900 . ?
C107 C88 1.442(15) . ?
C134 C126 1.33(2) . ?
C134 C118 1.3900 . ?
C118 C166 1.3900 . ?
C118 C116 1.554(16) . ?
C166 C164 1.3900 . ?
C166 C98 1.49(2) . ?
C164 C155 1.38(2) . ?
C109 C160 1.26(3) . ?
C109 C139 1.509(18) . ?
C97 C88 1.3900 . ?
C97 C90 1.3900 . ?
C97 C157 1.49(3) . ?
C88 C141 1.3900 . ?
C141 C108 1.3900 . ?
C141 C126 1.459(15) . ?
C108 C130 1.3900 . ?
C108 C105 1.431(13) . ?
C130 C90 1.3900 . ?
C98 C100 1.40(2) . ?
C99 C124 1.3900 . ?
C99 C158 1.3900 . ?
C124 C137 1.3900 . ?
C124 C102 1.453(16) . ?
C137 C112 1.3900 . ?
C137 C139 1.556(17) . ?
C112 C151 1.3900 . ?
C112 C128 1.424(12) . ?
C151 C158 1.3900 . ?
C151 C114 1.473(15) . ?
C158 C103 1.684(16) . ?
C104 C167 1.373(15) . ?
C100 C116 1.3900 . ?
C100 C103 1.3900 . ?
C116 C122 1.3900 . ?
C122 C106 1.3900 . ?
C122 C101 1.83(3) . ?
C106 C113 1.3900 . ?
C106 C94 1.50(2) . ?
C113 C103 1.3900 . ?
C113 C150 1.435(18) . ?
C148 C135 1.372(17) . ?
C148 C133 1.451(18) . ?
C133 C91 1.458(14) . ?
C133 C139 1.471(18) . ?
C111 C140 1.3900 . ?
C111 C121 1.3900 . ?
C111 C169 1.411(16) . ?
C140 C91 1.3900 . ?
C140 C135 1.450(14) . ?
C91 C128 1.3900 . ?
C128 C89 1.3900 . ?
C89 C114 1.37(2) . ?
C89 C121 1.3900 . ?
C121 C131 1.443(11) . ?
C114 C150 1.41(2) . ?
C123 C168 1.314(17) . ?
C123 C105 1.334(18) . ?
C123 C127 1.467(16) . ?
C136 C169 1.334(19) . ?
C136 C168 1.348(18) . ?
C136 C167 1.364(19) . ?
C126 C101 1.479(16) . ?
C101 C125 1.406(18) . ?
C125 C154 1.383(19) . ?
C125 C105 1.417(19) . ?
C125 C127 2.04(3) . ?
C135 C167 1.398(19) . ?
C150 C146 1.53(2) . ?
C157 C161 1.50(6) . ?
C161 C162 1.65(5) . ?
C162 C96 1.3900 . ?
C162 C155 1.3900 . ?
C96 C160 1.3900 . ?
C160 C102 1.3900 . ?
C102 C165 1.3900 . ?
C165 C155 1.3900 . ?
C163 C127 1.3900 . ?
C163 C131 1.3900 . ?
C163 C169 1.490(18) . ?
C127 C154 1.3900 . ?
C154 C94 1.3900 . ?
C94 C146 1.3900 . ?
C146 C131 1.3900 . ?

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
C9 C1 C71 129(2) . . ?
C9 C1 C6 110(3) . . ?
C71 C1 C6 118(3) . . ?
C9 C1 C2 117(3) . . ?
C71 C1 C2 61.2(18) . . ?
C6 C1 C2 111.2(15) . . ?
C12 C2 C3 104.5(15) . . ?
C12 C2 C71 130.5(15) . . ?
C3 C2 C71 125.0(15) . . ?
C12 C2 C1 111(2) . . ?
C3 C2 C1 114.0(15) . . ?
C71 C2 C1 53.0(14) . . ?
C6 C5 C19 120.0 . . ?
C6 C5 C4 121.6(6) . . ?
C19 C5 C4 105.6(6) . . ?
C7 C6 C5 120.0 . . ?
C7 C6 C1 105.9(16) . . ?
C5 C6 C1 126.1(14) . . ?
C21 C7 C6 120.0 . . ?
C21 C7 C8 118.6(9) . . ?
C6 C7 C8 107.3(8) . . ?
C7 C21 C20 120.0 . . ?
C7 C21 C22 119.4(6) . . ?
C20 C21 C22 109.4(7) . . ?
C21 C20 C19 120.0 . . ?
C21 C20 C39 107.5(6) . . ?
C19 C20 C39 122.3(7) . . ?
C20 C19 C5 120.0 . . ?
C20 C19 C18 117.0(8) . . ?
C5 C19 C18 110.9(8) . . ?
C24 C8 C7 121.1(12) . . ?
C24 C8 C9 123.8(16) . . ?
C7 C8 C9 108.4(15) . . ?
C1 C9 C10 125(3) . . ?
C1 C9 C8 107(2) . . ?
C10 C9 C8 116.9(16) . . ?
C11 C10 C9 121(2) . . ?
C11 C10 C26 109.0(19) . . ?
C9 C10 C26 115.1(16) . . ?
C10 C11 C12 126(2) . . ?
C10 C11 C28 115(2) . . ?
C12 C11 C28 111(2) . . ?
C11 C12 C13 122.2(16) . . ?
C11 C12 C2 119.8(17) . . ?
C13 C12 C2 107.0(13) . . ?
C30 C13 C12 123.5(13) . . ?
C30 C13 C14 123.4(11) . . ?
C12 C13 C14 109.2(10) . . ?
C15 C14 C3 120.0 . . ?
C15 C14 C13 118.7(6) . . ?
C3 C14 C13 107.6(7) . . ?
C16 C15 C14 120.0 . . ?
C16 C15 C32 117.8(6) . . ?
C14 C15 C32 116.8(6) . . ?
C15 C16 C17 120.0 . . ?
C15 C16 C35 113.3(9) . . ?
C17 C16 C35 121.5(9) . . ?
C4 C17 C16 120.0 . . ?
C4 C17 C18 106.7(7) . . ?
C16 C17 C18 120.1(7) . . ?
C17 C4 C3 120.0 . . ?
C17 C4 C5 109.5(6) . . ?
C3 C4 C5 119.8(6) . . ?
C4 C3 C14 120.0 . . ?
C4 C3 C2 126.0(10) . . ?
C14 C3 C2 108.5(10) . . ?
C19 C18 C37 124.4(13) . . ?
C19 C18 C17 107.2(9) . . ?
C37 C18 C17 121.1(13) . . ?
C23 C22 C21 121.6(12) . . ?
C23 C22 C40 122.5(13) . . ?
C21 C22 C40 104.4(9) . . ?
C22 C23 C24 118.1(11) . . ?
C22 C23 C43 120.1(14) . . ?
C24 C23 C43 110.1(11) . . ?
C8 C24 C23 120.9(11) . . ?
C8 C24 C25 119.2(12) . . ?
C23 C24 C25 108.3(11) . . ?
C26 C25 C24 119.2(16) . . ?
C26 C25 C44 119.5(19) . . ?
C24 C25 C44 107.0(10) . . ?
C25 C26 C27 121(2) . . ?
C25 C26 C10 125.1(17) . . ?
C27 C26 C10 105(2) . . ?
C26 C27 C46 115.8(18) . . ?
C26 C27 C28 111(2) . . ?
C46 C27 C28 123(2) . . ?
C29 C28 C11 130(2) . . ?
C29 C28 C27 122(2) . . ?
C11 C28 C27 99(3) . . ?
C28 C29 C48 114(2) . . ?
C28 C29 C30 118.1(14) . . ?
C48 C29 C30 121.8(16) . . ?
C13 C30 C31 118.5(15) . . ?
C13 C30 C29 112.4(14) . . ?
C31 C30 C29 113.4(15) . . ?
C50 C31 C30 123.6(15) . . ?
C50 C31 C32 109.9(8) . . ?
C30 C31 C32 119.3(12) . . ?
C31 C32 C33 104.5(9) . . ?
C31 C32 C15 120.8(9) . . ?
C33 C32 C15 123.5(10) . . ?
C34 C33 C51 120.7(11) . . ?
C34 C33 C32 116.8(10) . . ?
C51 C33 C32 105.4(8) . . ?
C33 C34 C54 122.8(12) . . ?
C33 C34 C35 114.6(11) . . ?
C54 C34 C35 118.3(12) . . ?
C34 C35 C16 132.6(13) . . ?
C34 C35 C36 98.7(13) . . ?
C16 C35 C36 116.1(13) . . ?
C37 C36 C55 120.4(14) . . ?
C37 C36 C35 120.3(12) . . ?
C55 C36 C35 109.8(14) . . ?
C18 C37 C36 118.2(13) . . ?
C18 C37 C38 116.7(13) . . ?
C36 C37 C38 117.4(12) . . ?
C39 C38 C57 118.6(14) . . ?
C39 C38 C37 118.1(11) . . ?
C57 C38 C37 118.8(13) . . ?
C38 C39 C40 122.0(12) . . ?
C38 C39 C20 121.2(11) . . ?
C40 C39 C20 106.1(9) . . ?
C39 C40 C41 124.7(12) . . ?
C39 C40 C22 112.6(10) . . ?
C41 C40 C22 113.6(12) . . ?
C58 C41 C40 115.2(12) . . ?
C58 C41 C42 115.1(16) . . ?
C40 C41 C42 124.8(12) . . ?
C43 C42 C41 117.9(15) . . ?
C43 C42 C61 119.8(16) . . ?
C41 C42 C61 117.3(14) . . ?
C42 C43 C23 120.6(13) . . ?
C42 C43 C44 123.2(15) . . ?
C23 C43 C44 105.8(11) . . ?
C45 C44 C25 126.0(15) . . ?
C45 C44 C43 116.8(12) . . ?
C25 C44 C43 108.8(12) . . ?
C44 C45 C46 111.1(9) . . ?
C44 C45 C62 122.9(9) . . ?
C46 C45 C62 120.0 . . ?
C47 C46 C45 120.0 . . ?
C47 C46 C27 108.8(12) . . ?
C45 C46 C27 126.0(12) . . ?
C64 C47 C46 120.0 . . ?
C64 C47 C48 106.4(9) . . ?
C46 C47 C48 122.8(9) . . ?
C47 C64 C63 120.0 . . ?
C47 C64 C65 109.0(7) . . ?
C63 C64 C65 120.0(7) . . ?
C62 C63 C64 120.0 . . ?
C62 C63 C70 111.7(8) . . ?
C64 C63 C70 115.3(8) . . ?
C63 C62 C45 120.0 . . ?
C63 C62 C61 104.3(10) . . ?
C45 C62 C61 121.5(10) . . ?
C29 C48 C47 126.0(17) . . ?
C29 C48 C49 116.2(16) . . ?
C47 C48 C49 109.5(12) . . ?
C50 C49 C65 120.0 . . ?
C50 C49 C48 122.3(9) . . ?
C65 C49 C48 106.6(9) . . ?
C31 C50 C49 121.6(8) . . ?
C31 C50 C51 108.3(7) . . ?
C49 C50 C51 120.0 . . ?
C52 C51 C50 120.0 . . ?
C52 C51 C33 116.9(6) . . ?
C50 C51 C33 111.8(6) . . ?
C51 C52 C66 120.0 . . ?
C51 C52 C53 121.5(7) . . ?
C66 C52 C53 105.5(7) . . ?
C67 C66 C65 120.1(8) . . ?
C67 C66 C52 107.6(7) . . ?
C65 C66 C52 120.0 . . ?
C66 C65 C49 120.0 . . ?
C66 C65 C64 120.5(6) . . ?
C49 C65 C64 108.5(7) . . ?
C68 C53 C54 122.2(15) . . ?
C68 C53 C52 107.2(9) . . ?
C54 C53 C52 118.1(11) . . ?
C34 C54 C53 118.6(12) . . ?
C34 C54 C55 105.4(12) . . ?
C53 C54 C55 121.8(16) . . ?
C56 C55 C36 119.6(15) . . ?
C56 C55 C54 119.5(15) . . ?
C36 C55 C54 107.6(14) . . ?
C55 C56 C57 127.2(14) . . ?
C55 C56 C69 114.5(14) . . ?
C57 C56 C69 110.6(15) . . ?
C38 C57 C56 116.1(18) . . ?
C38 C57 C58 117.2(14) . . ?
C56 C57 C58 111.6(16) . . ?
C41 C58 C57 117.7(15) . . ?
C41 C58 C59 128.9(15) . . ?
C57 C58 C59 96.7(16) . . ?
C60 C59 C69 120.0 . . ?
C60 C59 C58 111.3(11) . . ?
C69 C59 C58 116.7(11) . . ?
C59 C60 C70 120.0 . . ?
C59 C60 C61 118.8(13) . . ?
C70 C60 C61 109.8(12) . . ?
C67 C70 C60 120.0 . . ?
C67 C70 C63 122.1(9) . . ?
C60 C70 C63 107.0(9) . . ?
C66 C67 C70 121.8(8) . . ?
C66 C67 C68 108.3(8) . . ?
C70 C67 C68 120.0 . . ?
C53 C68 C69 119.3(11) . . ?
C53 C68 C67 111.4(9) . . ?
C69 C68 C67 120.0 . . ?
C68 C69 C59 120.0 . . ?
C68 C69 C56 121.9(11) . . ?
C59 C69 C56 104.1(12) . . ?
C60 C61 C42 127.1(14) . . ?
C60 C61 C62 107.2(17) . . ?
C42 C61 C62 112.7(14) . . ?
C157 C71 C161 63(2) . . ?
C157 C71 C72 126.9(9) . . ?
C161 C71 C72 118.7(17) . . ?
C78 C71 C72 113.3(5) . . ?
C72 C71 C1 117.1(12) . . ?
C72 C71 C2 109.3(8) . . ?
C1 C71 C2 65.8(15) . . ?
C72 C71 C83 112.4(5) . . ?
C73 C72 C77 118.8(4) . . ?
C73 C72 C71 120.5(5) . . ?
C77 C72 C71 120.7(5) . . ?
C72 C73 C74 119.9(5) . . ?
C72 C73 H1 120.1 . . ?
C74 C73 H1 120.1 . . ?
C75 C74 C73 120.5(5) . . ?
C75 C74 H2 119.7 . . ?
C73 C74 H2 119.7 . . ?
C74 C75 C76 119.9(4) . . ?
C74 C75 H3 120.1 . . ?
C76 C75 H3 120.1 . . ?
C77 C76 C75 119.8(5) . . ?
C77 C76 H4 120.1 . . ?
C75 C76 H4 120.1 . . ?
C76 C77 C72 121.1(5) . . ?
C76 C77 H5 119.4 . . ?
C72 C77 H5 119.4 . . ?
C71 C78 C79 103.9(9) . . ?
C71 C78 H6 111.0 . . ?
C79 C78 H6 111.0 . . ?
C71 C78 H7 111.0 . . ?
C79 C78 H7 111.0 . . ?
H6 C78 H7 109.0 . . ?
C80 C79 C78 112.3(9) . . ?
C80 C79 H8 109.1 . . ?
C78 C79 H8 109.1 . . ?
C80 C79 H9 109.1 . . ?
C78 C79 H9 109.1 . . ?
H8 C79 H9 107.9 . . ?
C81 C80 C79 113.7(9) . . ?
C81 C80 H10 108.8 . . ?
C79 C80 H10 108.8 . . ?
C81 C80 H11 108.8 . . ?
C79 C80 H11 108.8 . . ?
H10 C80 H11 107.7 . . ?
O1 C81 O2 122.4(10) . . ?
O1 C81 C80 125.9(9) . . ?
O2 C81 C80 111.7(8) . . ?
C81 O2 C82 116.9(9) . . ?
O2 C82 H12 109.5 . . ?
O2 C82 H13 109.5 . . ?
H12 C82 H13 109.5 . . ?
O2 C82 H14 109.5 . . ?
H12 C82 H14 109.5 . . ?
H13 C82 H14 109.5 . . ?
C84 C83 C71 107.8(13) . . ?
C84 C83 H15 110.1 . . ?
C71 C83 H15 110.1 . . ?
C84 C83 H16 110.1 . . ?
C71 C83 H16 110.1 . . ?
H15 C83 H16 108.5 . . ?
C83 C84 C85 112.6(11) . . ?
C83 C84 H17 109.1 . . ?
C85 C84 H17 109.1 . . ?
C83 C84 H18 109.1 . . ?
C85 C84 H18 109.1 . . ?
H17 C84 H18 107.8 . . ?
C86 C85 C84 114.8(9) . . ?
C86 C85 H19 108.6 . . ?
C84 C85 H19 108.6 . . ?
C86 C85 H20 108.6 . . ?
C84 C85 H20 108.6 . . ?
H19 C85 H20 107.6 . . ?
O3 C86 O4 118.1(13) . . ?
O3 C86 C85 126.6(11) . . ?
O4 C86 C85 115.3(10) . . ?
C86 O4 C87 110.5(10) . . ?
O4 C87 H21 109.5 . . ?
O4 C87 H22 109.5 . . ?
H21 C87 H22 109.5 . . ?
O4 C87 H23 109.5 . . ?
H21 C87 H23 109.5 . . ?
H22 C87 H23 109.5 . . ?
C168 C152 C104 106.7(10) . . ?
C168 C152 C130 118.7(13) . . ?
C104 C152 C130 126.1(13) . . ?
C93 C92 C115 120.0 . . ?
C93 C92 C157 121.0(16) . . ?
C115 C92 C157 111.0(14) . . ?
C110 C93 C92 120.0 . . ?
C110 C93 C96 99.7(11) . . ?
C92 C93 C96 125.6(11) . . ?
C93 C110 C120 120.0 . . ?
C93 C110 C109 109.9(13) . . ?
C120 C110 C109 116.9(11) . . ?
C156 C120 C110 120.0 . . ?
C156 C120 C148 113.6(11) . . ?
C110 C120 C148 121.3(11) . . ?
C120 C156 C115 120.0 . . ?
C120 C156 C104 125.4(10) . . ?
C115 C156 C104 109.7(11) . . ?
C156 C115 C92 120.0 . . ?
C156 C115 C90 123.5(7) . . ?
C92 C115 C90 105.4(8) . . ?
C98 C149 C165 119.8(13) . . ?
C98 C149 C99 119.9(15) . . ?
C165 C149 C99 108.4(11) . . ?
C107 C95 C164 120.0 . . ?
C107 C95 C161 116(2) . . ?
C164 C95 C161 118(2) . . ?
C134 C107 C95 120.0 . . ?
C134 C107 C88 107.4(8) . . ?
C95 C107 C88 120.0(9) . . ?
C126 C134 C107 111.8(10) . . ?
C126 C134 C118 115.3(9) . . ?
C107 C134 C118 120.0 . . ?
C166 C118 C134 120.0 . . ?
C166 C118 C116 95.7(11) . . ?
C134 C118 C116 136.7(11) . . ?
C118 C166 C164 120.0 . . ?
C118 C166 C98 112.1(12) . . ?
C164 C166 C98 120.8(12) . . ?
C155 C164 C166 122.4(10) . . ?
C155 C164 C95 106.0(10) . . ?
C166 C164 C95 120.0 . . ?
C160 C109 C110 110.1(18) . . ?
C160 C109 C139 115(2) . . ?
C110 C109 C139 126.5(16) . . ?
C88 C97 C90 120.0 . . ?
C88 C97 C157 121.6(13) . . ?
C90 C97 C157 110.1(12) . . ?
C141 C88 C97 120.0 . . ?
C141 C88 C107 105.6(8) . . ?
C97 C88 C107 123.6(8) . . ?
C108 C141 C88 120.0 . . ?
C108 C141 C126 119.8(10) . . ?
C88 C141 C126 109.1(10) . . ?
C141 C108 C130 120.0 . . ?
C141 C108 C105 118.4(10) . . ?
C130 C108 C105 116.2(10) . . ?
C90 C130 C108 120.0 . . ?
C90 C130 C152 113.1(9) . . ?
C108 C130 C152 118.4(9) . . ?
C130 C90 C97 120.0 . . ?
C130 C90 C115 118.2(6) . . ?
C97 C90 C115 105.3(7) . . ?
C149 C98 C100 117.9(18) . . ?
C149 C98 C166 116.3(15) . . ?
C100 C98 C166 113.0(16) . . ?
C124 C99 C158 120.0 . . ?
C124 C99 C149 104.6(9) . . ?
C158 C99 C149 126.3(10) . . ?
C99 C124 C137 120.0 . . ?
C99 C124 C102 112.0(8) . . ?
C137 C124 C102 118.0(9) . . ?
C124 C137 C112 120.0 . . ?
C124 C137 C139 111.4(8) . . ?
C112 C137 C139 113.9(8) . . ?
C151 C112 C137 120.0 . . ?
C151 C112 C128 104.6(8) . . ?
C137 C112 C128 126.9(7) . . ?
C112 C151 C158 120.0 . . ?
C112 C151 C114 107.7(12) . . ?
C158 C151 C114 125.2(12) . . ?
C151 C158 C99 120.0 . . ?
C151 C158 C103 114.0(7) . . ?
C99 C158 C103 113.7(9) . . ?
C167 C104 C152 109.3(10) . . ?
C167 C104 C156 111.5(14) . . ?
C152 C104 C156 124.0(14) . . ?
C116 C100 C103 120.0 . . ?
C116 C100 C98 98.2(13) . . ?
C103 C100 C98 131.4(14) . . ?
C122 C116 C100 120.0 . . ?
C122 C116 C118 108.9(12) . . ?
C100 C116 C118 120.5(12) . . ?
C106 C122 C116 120.0 . . ?
C106 C122 C101 107.0(10) . . ?
C116 C122 C101 119.1(10) . . ?
C122 C106 C113 120.0 . . ?
C122 C106 C94 126.9(13) . . ?
C113 C106 C94 108.0(11) . . ?
C103 C113 C106 120.0 . . ?
C103 C113 C150 123.5(12) . . ?
C106 C113 C150 110.9(13) . . ?
C113 C103 C100 120.0 . . ?
C113 C103 C158 115.9(9) . . ?
C100 C103 C158 110.7(10) . . ?
C135 C148 C133 109.1(10) . . ?
C135 C148 C120 125.7(14) . . ?
C133 C148 C120 117.4(13) . . ?
C148 C133 C91 107.5(10) . . ?
C148 C133 C139 125.5(13) . . ?
C91 C133 C139 115.7(12) . . ?
C133 C139 C109 109.1(14) . . ?
C133 C139 C137 120.9(11) . . ?
C109 C139 C137 125.4(14) . . ?
C140 C111 C121 120.0 . . ?
C140 C111 C169 110.9(11) . . ?
C121 C111 C169 114.3(11) . . ?
C111 C140 C91 120.0 . . ?
C111 C140 C135 119.8(9) . . ?
C91 C140 C135 111.1(8) . . ?
C140 C91 C128 120.0 . . ?
C140 C91 C133 105.4(8) . . ?
C128 C91 C133 124.8(9) . . ?
C89 C128 C91 120.0 . . ?
C89 C128 C112 112.8(8) . . ?
C91 C128 C112 117.4(7) . . ?
C114 C89 C128 105.6(9) . . ?
C114 C89 C121 123.1(9) . . ?
C128 C89 C121 120.0 . . ?
C89 C121 C111 120.0 . . ?
C89 C121 C131 121.1(9) . . ?
C111 C121 C131 103.6(9) . . ?
C89 C114 C150 119.2(11) . . ?
C89 C114 C151 109.2(16) . . ?
C150 C114 C151 118.5(16) . . ?
C168 C123 C105 118.8(16) . . ?
C168 C123 C127 124.6(15) . . ?
C105 C123 C127 105.4(16) . . ?
C169 C136 C168 129.9(16) . . ?
C169 C136 C167 119.3(15) . . ?
C168 C136 C167 110.8(11) . . ?
C134 C126 C141 106.0(11) . . ?
C134 C126 C101 126.3(15) . . ?
C141 C126 C101 120.5(15) . . ?
C125 C101 C126 116.9(16) . . ?
C125 C101 C122 122.0(13) . . ?
C126 C101 C122 112.8(14) . . ?
C154 C125 C101 113.7(17) . . ?
C154 C125 C105 120.8(19) . . ?
C101 C125 C105 121.2(15) . . ?
C154 C125 C127 42.8(8) . . ?
C101 C125 C127 148.5(13) . . ?
C105 C125 C127 78.1(12) . . ?
C123 C105 C125 102.8(14) . . ?
C123 C105 C108 124.2(15) . . ?
C125 C105 C108 121.9(13) . . ?
C148 C135 C167 112.7(15) . . ?
C148 C135 C140 106.8(10) . . ?
C167 C135 C140 123.2(13) . . ?
C114 C150 C113 121.1(15) . . ?
C114 C150 C146 119.0(12) . . ?
C113 C150 C146 105.1(16) . . ?
C71 C157 C92 120.7(16) . . ?
C71 C157 C97 129.1(17) . . ?
C92 C157 C97 106(2) . . ?
C71 C157 C161 62(2) . . ?
C92 C157 C161 120(3) . . ?
C97 C157 C161 112.3(19) . . ?
C71 C161 C157 55(3) . . ?
C71 C161 C95 145(4) . . ?
C157 C161 C95 123(3) . . ?
C71 C161 C162 121(3) . . ?
C157 C161 C162 112(3) . . ?
C95 C161 C162 93(3) . . ?
C96 C162 C155 120.0 . . ?
C96 C162 C161 124(2) . . ?
C155 C162 C161 109(2) . . ?
C160 C96 C162 120.0 . . ?
C160 C96 C93 113.4(14) . . ?
C162 C96 C93 115.6(12) . . ?
C109 C160 C102 121.7(16) . . ?
C109 C160 C96 106.8(16) . . ?
C102 C160 C96 120.0 . . ?
C160 C102 C165 120.0 . . ?
C160 C102 C124 127.4(11) . . ?
C165 C102 C124 106.1(9) . . ?
C155 C165 C102 120.0 . . ?
C155 C165 C149 124.0(11) . . ?
C102 C165 C149 108.6(9) . . ?
C164 C155 C165 115.7(11) . . ?
C164 C155 C162 112.5(11) . . ?
C165 C155 C162 120.0 . . ?
C123 C168 C136 113.9(14) . . ?
C123 C168 C152 123.2(15) . . ?
C136 C168 C152 106.4(11) . . ?
C127 C163 C131 120.0 . . ?
C127 C163 C169 121.7(12) . . ?
C131 C163 C169 106.8(10) . . ?
C154 C127 C163 120.0 . . ?
C154 C127 C123 116.2(14) . . ?
C163 C127 C123 114.5(12) . . ?
C154 C127 C125 42.6(9) . . ?
C163 C127 C125 147.4(8) . . ?
C123 C127 C125 73.7(11) . . ?
C125 C154 C127 94.6(16) . . ?
C125 C154 C94 131.2(15) . . ?
C127 C154 C94 120.0 . . ?
C146 C94 C154 120.0 . . ?
C146 C94 C106 107.9(12) . . ?
C154 C94 C106 116.6(13) . . ?
C94 C146 C131 120.0 . . ?
C94 C146 C150 108.1(11) . . ?
C131 C146 C150 118.9(10) . . ?
C146 C131 C163 120.0 . . ?
C146 C131 C121 118.3(9) . . ?
C163 C131 C121 111.5(9) . . ?
C136 C167 C104 104.9(11) . . ?
C136 C167 C135 114.0(13) . . ?
C104 C167 C135 130.6(15) . . ?
C136 C169 C111 127.8(15) . . ?
C136 C169 C163 110.8(14) . . ?
C111 C169 C163 103.6(13) . . ?

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
C9_c C1_c C2_c C12_c 3(3) . . . . ?
C71 C1 C2 C12 125.3(18) . . . . ?
C6 C1 C2 C12 -124(2) . . . . ?
C9 C1 C2 C3 121(2) . . . . ?
C71 C1 C2 C3 -116.8(18) . . . . ?
C6 C1 C2 C3 -6(3) . . . . ?
C9 C1 C2 C71 -122(2) . . . . ?
C6 C1 C2 C71 111(3) . . . . ?
C19 C5 C6 C7 0.0 . . . . ?
C4 C5 C6 C7 -136.0(8) . . . . ?
C19 C5 C6 C1 144(2) . . . . ?
C4 C5 C6 C1 8(2) . . . . ?
C9 C1 C6 C7 14(3) . . . . ?
C71 C1 C6 C7 -148.0(17) . . . . ?
C2 C1 C6 C7 144(2) . . . . ?
C9 C1 C6 C5 -134.6(19) . . . . ?
C71 C1 C6 C5 64(3) . . . . ?
C2 C1 C6 C5 -4(3) . . . . ?
C5 C6 C7 C21 0.0 . . . . ?
C1 C6 C7 C21 -150.6(15) . . . . ?
C5 C6 C7 C8 139.3(12) . . . . ?
C1 C6 C7 C8 -11.2(17) . . . . ?
C6 C7 C21 C20 0.0 . . . . ?
C8 C7 C21 C20 -134.9(11) . . . . ?
C6 C7 C21 C22 140.0(9) . . . . ?
C8 C7 C21 C22 5.1(12) . . . . ?
C7 C21 C20 C19 0.0 . . . . ?
C22 C21 C20 C19 -143.6(8) . . . . ?
C7 C21 C20 C39 146.1(7) . . . . ?
C22 C21 C20 C39 2.5(8) . . . . ?
C21 C20 C19 C5 0.0 . . . . ?
C39 C20 C19 C5 -141.0(7) . . . . ?
C21 C20 C19 C18 139.2(8) . . . . ?
C39 C20 C19 C18 -1.8(9) . . . . ?
C6 C5 C19 C20 0.0 . . . . ?
C4 C5 C19 C20 142.1(7) . . . . ?
C6 C5 C19 C18 -141.5(7) . . . . ?
C4 C5 C19 C18 0.7(7) . . . . ?
C21 C7 C8 C24 -6(2) . . . . ?
C6 C7 C8 C24 -146.1(14) . . . . ?
C21 C7 C8 C9 146.1(13) . . . . ?
C6 C7 C8 C9 6.1(18) . . . . ?
C71 C1 C9 C10 -69(4) . . . . ?
C6 C1 C9 C10 132(2) . . . . ?
C2 C1 C9 C10 5(3) . . . . ?
C71 C1 C9 C8 149(3) . . . . ?
C6 C1 C9 C8 -10(3) . . . . ?
C2 C1 C9 C8 -137(2) . . . . ?
C24 C8 C9 C1 154(2) . . . . ?
C7 C8 C9 C1 3(3) . . . . ?
C24 C8 C9 C10 9(3) . . . . ?
C7 C8 C9 C10 -142.4(18) . . . . ?
C1 C9 C10 C11 -9(3) . . . . ?
C8 C9 C10 C11 129(2) . . . . ?
C1 C9 C10 C26 -144(3) . . . . ?
C8 C9 C10 C26 -5(2) . . . . ?
C9 C10 C11 C12 5(3) . . . . ?
C26 C10 C11 C12 141.7(17) . . . . ?
C9 C10 C11 C28 -141.4(18) . . . . ?
C26 C10 C11 C28 -5(2) . . . . ?
C10 C11 C12 C13 -136(2) . . . . ?
C28 C11 C12 C13 12(2) . . . . ?
C10 C11 C12 C2 4(3) . . . . ?
C28 C11 C12 C2 151.0(19) . . . . ?
C3 C2 C12 C11 -130.5(16) . . . . ?
C71 C2 C12 C11 52(3) . . . . ?
C1 C2 C12 C11 -7(2) . . . . ?
C3 C2 C12 C13 14.3(19) . . . . ?
C71 C2 C12 C13 -163.2(18) . . . . ?
C1 C2 C12 C13 137.8(16) . . . . ?
C11 C12 C13 C30 -20.2(19) . . . . ?
C2 C12 C13 C30 -164.1(15) . . . . ?
C11 C12 C13 C14 138.2(13) . . . . ?
C2 C12 C13 C14 -5.7(16) . . . . ?
C30 C13 C14 C15 11.7(16) . . . . ?
C12 C13 C14 C15 -146.7(8) . . . . ?
C30 C13 C14 C3 152.2(13) . . . . ?
C12 C13 C14 C3 -6.2(10) . . . . ?
C3 C14 C15 C16 0.0 . . . . ?
C13 C14 C15 C16 135.5(8) . . . . ?
C3 C14 C15 C32 -153.5(9) . . . . ?
C13 C14 C15 C32 -18.0(10) . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C32 C15 C16 C17 153.2(9) . . . . ?
C14 C15 C16 C35 -155.0(10) . . . . ?
C32 C15 C16 C35 -1.8(11) . . . . ?
C15 C16 C17 C4 0.0 . . . . ?
C35 C16 C17 C4 152.9(11) . . . . ?
C15 C16 C17 C18 -136.0(7) . . . . ?
C35 C16 C17 C18 16.9(11) . . . . ?
C16 C17 C4 C3 0.0 . . . . ?
C18 C17 C4 C3 141.1(7) . . . . ?
C16 C17 C4 C5 -144.3(6) . . . . ?
C18 C17 C4 C5 -3.2(7) . . . . ?
C6 C5 C4 C17 143.0(5) . . . . ?
C19 C5 C4 C17 1.7(6) . . . . ?
C6 C5 C4 C3 -1.4(9) . . . . ?
C19 C5 C4 C3 -142.8(5) . . . . ?
C17 C4 C3 C14 0.0 . . . . ?
C5 C4 C3 C14 140.7(7) . . . . ?
C17 C4 C3 C2 -150.6(14) . . . . ?
C5 C4 C3 C2 -9.9(15) . . . . ?
C15 C14 C3 C4 0.0 . . . . ?
C13 C14 C3 C4 -139.8(7) . . . . ?
C15 C14 C3 C2 155.2(12) . . . . ?
C13 C14 C3 C2 15.4(12) . . . . ?
C12 C2 C3 C4 134.7(11) . . . . ?
C71 C2 C3 C4 -48(2) . . . . ?
C1 C2 C3 C4 13(3) . . . . ?
C12 C2 C3 C14 -18.6(17) . . . . ?
C71 C2 C3 C14 159.1(15) . . . . ?
C1 C2 C3 C14 -140.4(19) . . . . ?
C20 C19 C18 C37 5.0(13) . . . . ?
C5 C19 C18 C37 147.7(10) . . . . ?
C20 C19 C18 C17 -145.3(6) . . . . ?
C5 C19 C18 C17 -2.6(8) . . . . ?
C4 C17 C18 C19 3.6(8) . . . . ?
C16 C17 C18 C19 144.6(6) . . . . ?
C4 C17 C18 C37 -147.9(9) . . . . ?
C16 C17 C18 C37 -6.9(11) . . . . ?
C7 C21 C22 C23 -2.4(15) . . . . ?
C20 C21 C22 C23 141.4(11) . . . . ?
C7 C21 C22 C40 -146.5(8) . . . . ?
C20 C21 C22 C40 -2.7(10) . . . . ?
C21 C22 C23 C24 0(2) . . . . ?
C40 C22 C23 C24 137.9(13) . . . . ?
C21 C22 C23 C43 -139.2(12) . . . . ?
C40 C22 C23 C43 -1.5(18) . . . . ?
C7 C8 C24 C23 4(3) . . . . ?
C9 C8 C24 C23 -143.7(17) . . . . ?
C7 C8 C24 C25 143.0(16) . . . . ?
C9 C8 C24 C25 -5(3) . . . . ?
C22 C23 C24 C8 -1(2) . . . . ?
C43 C23 C24 C8 142.0(15) . . . . ?
C22 C23 C24 C25 -144.0(15) . . . . ?
C43 C23 C24 C25 -0.8(17) . . . . ?
C8 C24 C25 C26 -3(3) . . . . ?
C23 C24 C25 C26 140.6(14) . . . . ?
C8 C24 C25 C44 -142.5(14) . . . . ?
C23 C24 C25 C44 1.0(19) . . . . ?
C24 C25 C26 C27 -136.5(19) . . . . ?
C44 C25 C26 C27 -2(2) . . . . ?
C24 C25 C26 C10 7(2) . . . . ?
C44 C25 C26 C10 141.1(19) . . . . ?
C11 C10 C26 C25 -141.9(18) . . . . ?
C9 C10 C26 C25 -2(3) . . . . ?
C11 C10 C26 C27 6.0(18) . . . . ?
C9 C10 C26 C27 145.5(17) . . . . ?
C25 C26 C27 C46 -3(2) . . . . ?
C10 C26 C27 C46 -152.5(11) . . . . ?
C25 C26 C27 C28 144(2) . . . . ?
C10 C26 C27 C28 -5.1(18) . . . . ?
C10 C11 C28 C29 147(3) . . . . ?
C12 C11 C28 C29 -4(3) . . . . ?
C10 C11 C28 C27 1(2) . . . . ?
C12 C11 C28 C27 -149.9(15) . . . . ?
C26 C27 C28 C29 -147(2) . . . . ?
C46 C27 C28 C29 -2(3) . . . . ?
C26 C27 C28 C11 3(2) . . . . ?
C46 C27 C28 C11 147.3(15) . . . . ?
C11 C28 C29 C48 -151(2) . . . . ?
C27 C28 C29 C48 -11(3) . . . . ?
C11 C28 C29 C30 3(4) . . . . ?
C27 C28 C29 C30 142.4(18) . . . . ?
C12 C13 C30 C31 152.8(15) . . . . ?
C14 C13 C30 C31 -3(2) . . . . ?
C12 C13 C30 C29 17.3(16) . . . . ?
C14 C13 C30 C29 -138.1(10) . . . . ?
C28 C29 C30 C13 -9(2) . . . . ?
C48 C29 C30 C13 142.7(12) . . . . ?
C28 C29 C30 C31 -146.8(18) . . . . ?
C48 C29 C30 C31 4.9(16) . . . . ?
C13 C30 C31 C50 -146.0(15) . . . . ?
C29 C30 C31 C50 -10.9(14) . . . . ?
C13 C30 C31 C32 1(2) . . . . ?
C29 C30 C31 C32 136.3(12) . . . . ?
C50 C31 C32 C33 -2.0(13) . . . . ?
C30 C31 C32 C33 -153.3(13) . . . . ?
C50 C31 C32 C15 142.9(10) . . . . ?
C30 C31 C32 C15 -8.4(19) . . . . ?
C16 C15 C32 C31 -137.0(9) . . . . ?
C14 C15 C32 C31 17.1(14) . . . . ?
C16 C15 C32 C33 1.1(15) . . . . ?
C14 C15 C32 C33 155.2(10) . . . . ?
C31 C32 C33 C34 137.0(12) . . . . ?
C15 C32 C33 C34 -6.7(18) . . . . ?
C31 C32 C33 C51 -0.1(13) . . . . ?
C15 C32 C33 C51 -143.7(11) . . . . ?
C51 C33 C34 C54 -14.3(17) . . . . ?
C32 C33 C34 C54 -144.5(13) . . . . ?
C51 C33 C34 C35 142.0(12) . . . . ?
C32 C33 C34 C35 11.8(17) . . . . ?
C33 C34 C35 C16 -15(2) . . . . ?
C54 C34 C35 C16 142.3(17) . . . . ?
C33 C34 C35 C36 -153.4(11) . . . . ?
C54 C34 C35 C36 4.0(15) . . . . ?
C15 C16 C35 C34 10(2) . . . . ?
C17 C16 C35 C34 -145.0(15) . . . . ?
C15 C16 C35 C36 142.4(11) . . . . ?
C17 C16 C35 C36 -12.2(17) . . . . ?
C34 C35 C36 C37 144.7(13) . . . . ?
C16 C35 C36 C37 -2(2) . . . . ?
C34 C35 C36 C55 -1.9(14) . . . . ?
C16 C35 C36 C55 -148.8(13) . . . . ?
C19 C18 C37 C36 -153.7(12) . . . . ?
C17 C18 C37 C36 -7.3(16) . . . . ?
C19 C18 C37 C38 -4.9(16) . . . . ?
C17 C18 C37 C38 141.6(10) . . . . ?
C55 C36 C37 C18 154.6(12) . . . . ?
C35 C36 C37 C18 12(2) . . . . ?
C55 C36 C37 C38 6.0(17) . . . . ?
C35 C36 C37 C38 -137.1(13) . . . . ?
C18 C37 C38 C39 1.6(15) . . . . ?
C36 C37 C38 C39 150.6(10) . . . . ?
C18 C37 C38 C57 -154.3(11) . . . . ?
C36 C37 C38 C57 -5.2(15) . . . . ?
C57 C38 C39 C40 17.6(15) . . . . ?
C37 C38 C39 C40 -138.3(11) . . . . ?
C57 C38 C39 C20 157.2(10) . . . . ?
C37 C38 C39 C20 1.3(13) . . . . ?
C21 C20 C39 C38 -146.4(8) . . . . ?
C19 C20 C39 C38 -1.3(11) . . . . ?
C21 C20 C39 C40 -1.3(10) . . . . ?
C19 C20 C39 C40 143.8(8) . . . . ?
C38 C39 C40 C41 -0.3(17) . . . . ?
C20 C39 C40 C41 -145.1(12) . . . . ?
C38 C39 C40 C22 144.4(11) . . . . ?
C20 C39 C40 C22 -0.4(13) . . . . ?
C23 C22 C40 C39 -141.8(12) . . . . ?
C21 C22 C40 C39 1.9(14) . . . . ?
C23 C22 C40 C41 6.9(18) . . . . ?
C21 C22 C40 C41 150.6(11) . . . . ?
C39 C40 C41 C58 -18(2) . . . . ?
C22 C40 C41 C58 -162.1(14) . . . . ?
C39 C40 C41 C42 136.0(15) . . . . ?
C22 C40 C41 C42 -8(2) . . . . ?
C58 C41 C42 C43 157.9(14) . . . . ?
C40 C41 C42 C43 4(2) . . . . ?
C58 C41 C42 C61 3(2) . . . . ?
C40 C41 C42 C61 -150.8(15) . . . . ?
C41 C42 C43 C23 2(2) . . . . ?
C61 C42 C43 C23 156.4(14) . . . . ?
C41 C42 C43 C44 -137.7(15) . . . . ?
C61 C42 C43 C44 17(2) . . . . ?
C22 C23 C43 C42 -3.4(19) . . . . ?
C24 C23 C43 C42 -145.7(13) . . . . ?
C22 C23 C43 C44 142.6(13) . . . . ?
C24 C23 C43 C44 0.2(14) . . . . ?
C26 C25 C44 C45 6(2) . . . . ?
C24 C25 C44 C45 145.6(13) . . . . ?
C26 C25 C44 C43 -140.3(15) . . . . ?
C24 C25 C44 C43 -0.9(19) . . . . ?
C42 C43 C44 C45 -4.8(19) . . . . ?
C23 C43 C44 C45 -149.6(12) . . . . ?
C42 C43 C44 C25 145.3(14) . . . . ?
C23 C43 C44 C25 0.5(16) . . . . ?
C25 C44 C45 C46 -3.9(15) . . . . ?
C43 C44 C45 C46 140.3(10) . . . . ?
C25 C44 C45 C62 -156.5(10) . . . . ?
C43 C44 C45 C62 -12.2(16) . . . . ?
C44 C45 C46 C47 -153.4(9) . . . . ?
C62 C45 C46 C47 0.0 . . . . ?
C44 C45 C46 C27 -1.9(11) . . . . ?
C62 C45 C46 C27 151.5(9) . . . . ?
C26 C27 C46 C47 159.7(11) . . . . ?
C28 C27 C46 C47 16.5(19) . . . . ?
C26 C27 C46 C45 5.5(15) . . . . ?
C28 C27 C46 C45 -137.7(18) . . . . ?
C45 C46 C47 C64 0.0 . . . . ?
C27 C46 C47 C64 -156.0(7) . . . . ?
C45 C46 C47 C48 139.3(9) . . . . ?
C27 C46 C47 C48 -16.6(10) . . . . ?
C46 C47 C64 C63 0.0 . . . . ?
C48 C47 C64 C63 -145.2(8) . . . . ?
C46 C47 C64 C65 144.1(7) . . . . ?
C48 C47 C64 C65 -1.1(9) . . . . ?
C47 C64 C63 C62 0.0 . . . . ?
C65 C64 C63 C62 -140.2(8) . . . . ?
C47 C64 C63 C70 138.2(8) . . . . ?
C65 C64 C63 C70 -1.9(10) . . . . ?
C64 C63 C62 C45 0.0 . . . . ?
C70 C63 C62 C45 -139.6(8) . . . . ?
C64 C63 C62 C61 140.3(9) . . . . ?
C70 C63 C62 C61 0.7(10) . . . . ?
C44 C45 C62 C63 150.2(11) . . . . ?
C46 C45 C62 C63 0.0 . . . . ?
C44 C45 C62 C61 16.8(13) . . . . ?
C46 C45 C62 C61 -133.4(11) . . . . ?
C28 C29 C48 C47 12(2) . . . . ?
C30 C29 C48 C47 -141.0(14) . . . . ?
C28 C29 C48 C49 156.6(19) . . . . ?
C30 C29 C48 C49 3.9(18) . . . . ?
C64 C47 C48 C29 148.1(12) . . . . ?
C46 C47 C48 C29 4.2(17) . . . . ?
C64 C47 C48 C49 1.4(12) . . . . ?
C46 C47 C48 C49 -142.6(10) . . . . ?
C29 C48 C49 C50 -7.9(16) . . . . ?
C47 C48 C49 C50 142.6(8) . . . . ?
C29 C48 C49 C65 -151.5(10) . . . . ?
C47 C48 C49 C65 -1.1(12) . . . . ?
C30 C31 C50 C49 7.9(12) . . . . ?
C32 C31 C50 C49 -142.0(8) . . . . ?
C30 C31 C50 C51 153.2(9) . . . . ?
C32 C31 C50 C51 3.3(11) . . . . ?
C65 C49 C50 C31 141.4(9) . . . . ?
C48 C49 C50 C31 2.5(11) . . . . ?
C65 C49 C50 C51 0.0 . . . . ?
C48 C49 C50 C51 -139.0(11) . . . . ?
C31 C50 C51 C52 -146.0(9) . . . . ?
C49 C50 C51 C52 0.0 . . . . ?
C31 C50 C51 C33 -3.5(9) . . . . ?
C49 C50 C51 C33 142.6(9) . . . . ?
C34 C33 C51 C52 10.9(13) . . . . ?
C32 C33 C51 C52 145.9(8) . . . . ?
C34 C33 C51 C50 -132.9(9) . . . . ?
C32 C33 C51 C50 2.1(10) . . . . ?
C50 C51 C52 C66 0.0 . . . . ?
C33 C51 C52 C66 -140.7(9) . . . . ?
C50 C51 C52 C53 135.8(10) . . . . ?
C33 C51 C52 C53 -4.9(11) . . . . ?
C51 C52 C66 C67 142.2(9) . . . . ?
C53 C52 C66 C67 0.3(10) . . . . ?
C51 C52 C66 C65 0.0 . . . . ?
C53 C52 C66 C65 -141.9(8) . . . . ?
C67 C66 C65 C49 -137.5(9) . . . . ?
C52 C66 C65 C49 0.0 . . . . ?
C67 C66 C65 C64 2.4(10) . . . . ?
C52 C66 C65 C64 140.0(9) . . . . ?
C50 C49 C65 C66 0.0 . . . . ?
C48 C49 C65 C66 144.6(10) . . . . ?
C50 C49 C65 C64 -144.2(8) . . . . ?
C48 C49 C65 C64 0.4(9) . . . . ?
C47 C64 C65 C66 -143.6(5) . . . . ?
C63 C64 C65 C66 0.5(9) . . . . ?
C47 C64 C65 C49 0.4(6) . . . . ?
C63 C64 C65 C49 144.5(5) . . . . ?
C51 C52 C53 C68 -141.4(10) . . . . ?
C66 C52 C53 C68 -0.2(13) . . . . ?
C51 C52 C53 C54 1.6(18) . . . . ?
C66 C52 C53 C54 142.8(13) . . . . ?
C33 C34 C54 C53 11(2) . . . . ?
C35 C34 C54 C53 -145.0(15) . . . . ?
C33 C34 C54 C55 151.0(13) . . . . ?
C35 C34 C54 C55 -4.5(18) . . . . ?
C68 C53 C54 C34 133.1(14) . . . . ?
C52 C53 C54 C34 -4(2) . . . . ?
C68 C53 C54 C55 -1(2) . . . . ?
C52 C53 C54 C55 -137.9(13) . . . . ?
C37 C36 C55 C56 -6(2) . . . . ?
C35 C36 C55 C56 140.5(14) . . . . ?
C37 C36 C55 C54 -147.0(13) . . . . ?
C35 C36 C55 C54 -0.4(16) . . . . ?
C34 C54 C55 C56 -138.2(14) . . . . ?
C53 C54 C55 C56 0.7(19) . . . . ?
C34 C54 C55 C36 2.7(17) . . . . ?
C53 C54 C55 C36 141.6(14) . . . . ?
C36 C55 C56 C57 5(2) . . . . ?
C54 C55 C56 C57 141.5(14) . . . . ?
C36 C55 C56 C69 -141.1(14) . . . . ?
C54 C55 C56 C69 -4.8(15) . . . . ?
C39 C38 C57 C56 -151.7(11) . . . . ?
C37 C38 C57 C56 4.0(15) . . . . ?
C39 C38 C57 C58 -16(2) . . . . ?
C37 C38 C57 C58 139.4(16) . . . . ?
C55 C56 C57 C38 -4(2) . . . . ?
C69 C56 C57 C38 143.0(12) . . . . ?
C55 C56 C57 C58 -142.1(16) . . . . ?
C69 C56 C57 C58 5.2(17) . . . . ?
C40 C41 C58 C57 17(2) . . . . ?
C42 C41 C58 C57 -139.5(16) . . . . ?
C40 C41 C58 C59 143.3(15) . . . . ?
C42 C41 C58 C59 -13(2) . . . . ?
C38 C57 C58 C41 -2(3) . . . . ?
C56 C57 C58 C41 135.7(15) . . . . ?
C38 C57 C58 C59 -142.5(12) . . . . ?
C56 C57 C58 C59 -5.2(17) . . . . ?
C41 C58 C59 C60 13(2) . . . . ?
C57 C58 C59 C60 146.8(11) . . . . ?
C41 C58 C59 C69 -130.1(16) . . . . ?
C57 C58 C59 C69 4.1(15) . . . . ?
C69 C59 C60 C70 0.0 . . . . ?
C58 C59 C60 C70 -141.4(12) . . . . ?
C69 C59 C60 C61 139.8(13) . . . . ?
C58 C59 C60 C61 -1.6(14) . . . . ?
C59 C60 C70 C67 0.0 . . . . ?
C61 C60 C70 C67 -143.1(13) . . . . ?
C59 C60 C70 C63 144.9(10) . . . . ?
C61 C60 C70 C63 1.9(12) . . . . ?
C62 C63 C70 C67 142.4(9) . . . . ?
C64 C63 C70 C67 0.8(12) . . . . ?
C62 C63 C70 C60 -1.7(9) . . . . ?
C64 C63 C70 C60 -143.3(8) . . . . ?
C65 C66 C67 C70 -3.7(12) . . . . ?
C52 C66 C67 C70 -145.9(8) . . . . ?
C65 C66 C67 C68 141.8(7) . . . . ?
C52 C66 C67 C68 -0.3(9) . . . . ?
C60 C70 C67 C66 141.7(12) . . . . ?
C63 C70 C67 C66 2.1(14) . . . . ?
C60 C70 C67 C68 0.0 . . . . ?
C63 C70 C67 C68 -139.6(12) . . . . ?
C54 C53 C68 C69 5.6(17) . . . . ?
C52 C53 C68 C69 146.7(9) . . . . ?
C54 C53 C68 C67 -141.2(12) . . . . ?
C52 C53 C68 C67 0.0(14) . . . . ?
C66 C67 C68 C53 0.2(13) . . . . ?
C70 C67 C68 C53 146.5(13) . . . . ?
C66 C67 C68 C69 -146.3(11) . . . . ?
C70 C67 C68 C69 0.0 . . . . ?
C53 C68 C69 C59 -143.9(12) . . . . ?
C67 C68 C69 C59 0.0 . . . . ?
C53 C68 C69 C56 -10.3(13) . . . . ?
C67 C68 C69 C56 133.7(13) . . . . ?
C60 C59 C69 C68 0.0 . . . . ?
C58 C59 C69 C68 139.4(12) . . . . ?
C60 C59 C69 C56 -140.7(11) . . . . ?
C58 C59 C69 C56 -1.3(11) . . . . ?
C55 C56 C69 C68 9.8(14) . . . . ?
C57 C56 C69 C68 -142.1(11) . . . . ?
C55 C56 C69 C59 149.5(10) . . . . ?
C57 C56 C69 C59 -2.3(11) . . . . ?
C59 C60 C61 C42 -7(2) . . . . ?
C70 C60 C61 C42 136.2(18) . . . . ?
C59 C60 C61 C62 -145.0(10) . . . . ?
C70 C60 C61 C62 -1.5(15) . . . . ?
C43 C42 C61 C60 -147.1(18) . . . . ?
C41 C42 C61 C60 7(3) . . . . ?
C43 C42 C61 C62 -11(2) . . . . ?
C41 C42 C61 C62 143.1(12) . . . . ?
C63 C62 C61 C60 0.4(13) . . . . ?
C45 C62 C61 C60 139.9(10) . . . . ?
C63 C62 C61 C42 -144.0(12) . . . . ?
C45 C62 C61 C42 -4.5(17) . . . . ?
C9 C1 C71 C157 121(4) . . . . ?
C6 C1 C71 C157 -81.5(18) . . . . ?
C2 C1 C71 C157 18.7(12) . . . . ?
C9 C1 C71 C161 -108(31) . . . . ?
C6 C1 C71 C161 49(30) . . . . ?
C2 C1 C71 C161 149(31) . . . . ?
C9 C1 C71 C78 -156(3) . . . . ?
C6 C1 C71 C78 2(3) . . . . ?
C2 C1 C71 C78 102.2(16) . . . . ?
C9 C1 C71 C72 2(4) . . . . ?
C6 C1 C71 C72 159.6(14) . . . . ?
C2 C1 C71 C72 -100.2(10) . . . . ?
C9 C1 C71 C2 102(4) . . . . ?
C6 C1 C71 C2 -100.2(19) . . . . ?
C9 C1 C71 C83 -125(3) . . . . ?
C6 C1 C71 C83 32(2) . . . . ?
C2 C1 C71 C83 132.6(12) . . . . ?
C12 C2 C71 C157 -154(9) . . . . ?
C3 C2 C71 C157 29(6) . . . . ?
C1 C2 C71 C157 -66(7) . . . . ?
C12 C2 C71 C161 -90(3) . . . . ?
C3 C2 C71 C161 93(3) . . . . ?
C1 C2 C71 C161 -3(3) . . . . ?
C12 C2 C71 C78 151.7(19) . . . . ?
C3 C2 C71 C78 -25(2) . . . . ?
C1 C2 C71 C78 -120.7(16) . . . . ?
C12 C2 C71 C72 24(2) . . . . ?
C3 C2 C71 C72 -152.8(16) . . . . ?
C1 C2 C71 C72 111.8(14) . . . . ?
C12 C2 C71 C1 -88(3) . . . . ?
C3 C2 C71 C1 95(2) . . . . ?
C12 C2 C71 C83 -177.7(16) . . . . ?
C3 C2 C71 C83 5(3) . . . . ?
C1 C2 C71 C83 -90(2) . . . . ?
C157 C71 C72 C73 54.9(19) . . . . ?
C161 C71 C72 C73 131(2) . . . . ?
C78 C71 C72 C73 -73.4(8) . . . . ?
C1 C71 C72 C73 126.1(16) . . . . ?
C2 C71 C72 C73 54.1(11) . . . . ?
C83 C71 C72 C73 -109.3(9) . . . . ?
C157 C71 C72 C77 -128.5(18) . . . . ?
C161 C71 C72 C77 -52(2) . . . . ?
C78 C71 C72 C77 103.2(8) . . . . ?
C1 C71 C72 C77 -57.2(17) . . . . ?
C2 C71 C72 C77 -129.2(10) . . . . ?
C83 C71 C72 C77 67.4(9) . . . . ?
C77 C72 C73 C74 1.8(8) . . . . ?
C71 C72 C73 C74 178.5(5) . . . . ?
C72 C73 C74 C75 -0.8(8) . . . . ?
C73 C74 C75 C76 -0.8(8) . . . . ?
C74 C75 C76 C77 1.3(9) . . . . ?
C75 C76 C77 C72 -0.3(10) . . . . ?
C73 C72 C77 C76 -1.3(9) . . . . ?
C71 C72 C77 C76 -178.0(5) . . . . ?
C157 C71 C78 C79 136.9(13) . . . . ?
C161 C71 C78 C79 71(2) . . . . ?
C72 C71 C78 C79 -83.1(8) . . . . ?
C1 C71 C78 C79 75.3(17) . . . . ?
C2 C71 C78 C79 151.6(11) . . . . ?
C83 C71 C78 C79 12.6(9) . . . . ?
C71 C78 C79 C80 -170.1(8) . . . . ?
C78 C79 C80 C81 176.6(8) . . . . ?
C79 C80 C81 O1 -3.6(14) . . . . ?
C79 C80 C81 O2 176.9(8) . . . . ?
O1 C81 O2 C82 3.8(13) . . . . ?
C80 C81 O2 C82 -176.6(8) . . . . ?
C157 C71 C83 C84 -79.4(18) . . . . ?
C161 C71 C83 C84 -145.3(19) . . . . ?
C78 C71 C83 C84 -12.5(9) . . . . ?
C72 C71 C83 C84 86.2(9) . . . . ?
C1 C71 C83 C84 -143.9(12) . . . . ?
C2 C71 C83 C84 -71.3(16) . . . . ?
C71 C83 C84 C85 170.7(7) . . . . ?
C83 C84 C85 C86 -175.7(9) . . . . ?
C84 C85 C86 O3 5(2) . . . . ?
C84 C85 C86 O4 -177.0(8) . . . . ?
O3 C86 O4 C87 -2.1(18) . . . . ?
C85 C86 O4 C87 180.0(8) . . . . ?
C115 C92 C93 C110 0.0 . . . . ?
C157 C92 C93 C110 146.2(18) . . . . ?
C115 C92 C93 C96 -130.9(13) . . . . ?
C157 C92 C93 C96 15(2) . . . . ?
C92 C93 C110 C120 0.0 . . . . ?
C96 C93 C110 C120 141.4(11) . . . . ?
C92 C93 C110 C109 -139.9(14) . . . . ?
C96 C93 C110 C109 1.5(14) . . . . ?
C93 C110 C120 C156 0.0 . . . . ?
C109 C110 C120 C156 137.2(16) . . . . ?
C93 C110 C120 C148 -153.2(11) . . . . ?
C109 C110 C120 C148 -16.0(16) . . . . ?
C110 C120 C156 C115 0.0 . . . . ?
C148 C120 C156 C115 155.2(10) . . . . ?
C110 C120 C156 C104 -152.6(12) . . . . ?
C148 C120 C156 C104 2.6(13) . . . . ?
C120 C156 C115 C92 0.0 . . . . ?
C104 C156 C115 C92 156.5(10) . . . . ?
C120 C156 C115 C90 -138.7(10) . . . . ?
C104 C156 C115 C90 17.8(11) . . . . ?
C93 C92 C115 C156 0.0 . . . . ?
C157 C92 C115 C156 -149.2(17) . . . . ?
C93 C92 C115 C90 145.2(8) . . . . ?
C157 C92 C115 C90 -4.1(16) . . . . ?
C164 C95 C107 C134 0.0 . . . . ?
C161 C95 C107 C134 152(2) . . . . ?
C164 C95 C107 C88 -137.1(10) . . . . ?
C161 C95 C107 C88 15(2) . . . . ?
C95 C107 C134 C126 -139.7(10) . . . . ?
C88 C107 C134 C126 2.1(9) . . . . ?
C95 C107 C134 C118 0.0 . . . . ?
C88 C107 C134 C118 141.8(9) . . . . ?
C126 C134 C118 C166 138.4(11) . . . . ?
C107 C134 C118 C166 0.0 . . . . ?
C126 C134 C118 C116 -2.8(14) . . . . ?
C107 C134 C118 C116 -141.2(13) . . . . ?
C134 C118 C166 C164 0.0 . . . . ?
C116 C118 C166 C164 154.4(9) . . . . ?
C134 C118 C166 C98 -150.8(12) . . . . ?
C116 C118 C166 C98 3.6(11) . . . . ?
C118 C166 C164 C155 -137.9(15) . . . . ?
C98 C166 C164 C155 10.3(15) . . . . ?
C118 C166 C164 C95 0.0 . . . . ?
C98 C166 C164 C95 148.2(12) . . . . ?
C107 C95 C164 C155 143.9(13) . . . . ?
C161 C95 C164 C155 -8(2) . . . . ?
C107 C95 C164 C166 0.0 . . . . ?
C161 C95 C164 C166 -152(2) . . . . ?
C93 C110 C109 C160 -1(2) . . . . ?
C120 C110 C109 C160 -142.2(13) . . . . ?
C93 C110 C109 C139 145.7(19) . . . . ?
C120 C110 C109 C139 4(3) . . . . ?
C90 C97 C88 C141 0.0 . . . . ?
C157 C97 C88 C141 -145.3(15) . . . . ?
C90 C97 C88 C107 139.1(10) . . . . ?
C157 C97 C88 C107 -6.2(16) . . . . ?
C134 C107 C88 C141 -0.1(7) . . . . ?
C95 C107 C88 C141 141.8(7) . . . . ?
C134 C107 C88 C97 -144.0(7) . . . . ?
C95 C107 C88 C97 -2.2(11) . . . . ?
C97 C88 C141 C108 0.0 . . . . ?
C107 C88 C141 C108 -145.6(8) . . . . ?
C97 C88 C141 C126 143.7(8) . . . . ?
C107 C88 C141 C126 -1.8(8) . . . . ?
C88 C141 C108 C130 0.0 . . . . ?
C126 C141 C108 C130 -139.9(9) . . . . ?
C88 C141 C108 C105 153.0(9) . . . . ?
C126 C141 C108 C105 13.1(11) . . . . ?
C141 C108 C130 C90 0.0 . . . . ?
C105 C108 C130 C90 -153.6(9) . . . . ?
C141 C108 C130 C152 145.7(10) . . . . ?
C105 C108 C130 C152 -7.9(10) . . . . ?
C168 C152 C130 C90 156.8(10) . . . . ?
C104 C152 C130 C90 13.4(15) . . . . ?
C168 C152 C130 C108 8.8(15) . . . . ?
C104 C152 C130 C108 -134.6(12) . . . . ?
C108 C130 C90 C97 0.0 . . . . ?
C152 C130 C90 C97 -147.4(9) . . . . ?
C108 C130 C90 C115 130.9(8) . . . . ?
C152 C130 C90 C115 -16.5(9) . . . . ?
C88 C97 C90 C130 0.0 . . . . ?
C157 C97 C90 C130 148.9(15) . . . . ?
C88 C97 C90 C115 -136.3(7) . . . . ?
C157 C97 C90 C115 12.6(15) . . . . ?
C156 C115 C90 C130 1.0(11) . . . . ?
C92 C115 C90 C130 -142.7(6) . . . . ?
C156 C115 C90 C97 138.2(8) . . . . ?
C92 C115 C90 C97 -5.4(7) . . . . ?
C165 C149 C98 C100 139.6(13) . . . . ?
C99 C149 C98 C100 1.1(6) . . . . ?
C165 C149 C98 C166 0.6(19) . . . . ?
C99 C149 C98 C166 -137.9(13) . . . . ?
C118 C166 C98 C149 141.5(12) . . . . ?
C164 C166 C98 C149 -9.0(16) . . . . ?
C118 C166 C98 C100 0.6(16) . . . . ?
C164 C166 C98 C100 -150.0(11) . . . . ?
C98 C149 C99 C124 145.1(7) . . . . ?
C165 C149 C99 C124 2.3(13) . . . . ?
C98 C149 C99 C158 -1.4(8) . . . . ?
C165 C149 C99 C158 -144.1(11) . . . . ?
C158 C99 C124 C137 0.0 . . . . ?
C149 C99 C124 C137 -149.1(8) . . . . ?
C158 C99 C124 C102 144.9(11) . . . . ?
C149 C99 C124 C102 -4.2(12) . . . . ?
C99 C124 C137 C112 0.0 . . . . ?
C102 C124 C137 C112 -142.9(10) . . . . ?
C99 C124 C137 C139 136.9(10) . . . . ?
C102 C124 C137 C139 -6.0(11) . . . . ?
C124 C137 C112 C151 0.0 . . . . ?
C139 C137 C112 C151 -135.9(10) . . . . ?
C124 C137 C112 C128 142.9(10) . . . . ?
C139 C137 C112 C128 7.0(11) . . . . ?
C137 C112 C151 C158 0.0 . . . . ?
C128 C112 C151 C158 -150.1(8) . . . . ?
C137 C112 C151 C114 152.0(11) . . . . ?
C128 C112 C151 C114 1.9(11) . . . . ?
C112 C151 C158 C99 0.0 . . . . ?
C114 C151 C158 C99 -146.8(13) . . . . ?
C112 C151 C158 C103 139.9(9) . . . . ?
C114 C151 C158 C103 -6.8(14) . . . . ?
C124 C99 C158 C151 0.0 . . . . ?
C149 C99 C158 C151 141.9(8) . . . . ?
C124 C99 C158 C103 -140.0(8) . . . . ?
C149 C99 C158 C103 1.8(8) . . . . ?
C168 C152 C104 C167 -4.4(17) . . . . ?
C130 C152 C104 C167 142.5(13) . . . . ?
C168 C152 C104 C156 -139.1(13) . . . . ?
C130 C152 C104 C156 8(2) . . . . ?
C120 C156 C104 C167 -1.5(17) . . . . ?
C115 C156 C104 C167 -156.4(11) . . . . ?
C120 C156 C104 C152 132.4(13) . . . . ?
C115 C156 C104 C152 -22.5(16) . . . . ?
C149 C98 C100 C116 -145.2(7) . . . . ?
C166 C98 C100 C116 -4.9(13) . . . . ?
C149 C98 C100 C103 -1.9(10) . . . . ?
C166 C98 C100 C103 138.3(14) . . . . ?
C103 C100 C116 C122 0.0 . . . . ?
C98 C100 C116 C122 148.8(9) . . . . ?
C103 C100 C116 C118 -140.7(11) . . . . ?
C98 C100 C116 C118 8.1(12) . . . . ?
C166 C118 C116 C122 -152.4(8) . . . . ?
C134 C118 C116 C122 -5.4(15) . . . . ?
C166 C118 C116 C100 -7.8(10) . . . . ?
C134 C118 C116 C100 139.2(13) . . . . ?
C100 C116 C122 C106 0.0 . . . . ?
C118 C116 C122 C106 144.8(10) . . . . ?
C100 C116 C122 C101 -135.0(10) . . . . ?
C118 C116 C122 C101 9.8(11) . . . . ?
C116 C122 C106 C113 0.0 . . . . ?
C101 C122 C106 C113 139.8(9) . . . . ?
C116 C122 C106 C94 -151.4(12) . . . . ?
C101 C122 C106 C94 -11.6(12) . . . . ?
C122 C106 C113 C103 0.0 . . . . ?
C94 C106 C113 C103 156.2(12) . . . . ?
C122 C106 C113 C150 -154.5(13) . . . . ?
C94 C106 C113 C150 1.8(12) . . . . ?
C106 C113 C103 C100 0.0 . . . . ?
C150 C113 C103 C100 151.1(15) . . . . ?
C106 C113 C103 C158 -137.2(10) . . . . ?
C150 C113 C103 C158 13.9(16) . . . . ?
C116 C100 C103 C113 0.0 . . . . ?
C98 C100 C103 C113 -136.8(10) . . . . ?
C116 C100 C103 C158 139.2(8) . . . . ?
C98 C100 C103 C158 2.4(11) . . . . ?
C151 C158 C103 C113 -3.6(11) . . . . ?
C99 C158 C103 C113 138.9(7) . . . . ?
C151 C158 C103 C100 -144.6(7) . . . . ?
C99 C158 C103 C100 -2.1(7) . . . . ?
C156 C120 C148 C135 2.2(16) . . . . ?
C110 C120 C148 C135 157.0(12) . . . . ?
C156 C120 C148 C133 -143.5(12) . . . . ?
C110 C120 C148 C133 11.3(16) . . . . ?
C135 C148 C133 C91 -2.9(18) . . . . ?
C120 C148 C133 C91 148.1(11) . . . . ?
C135 C148 C133 C139 -144.6(16) . . . . ?
C120 C148 C133 C139 7(2) . . . . ?
C148 C133 C139 C109 -16(2) . . . . ?
C91 C133 C139 C109 -154.9(15) . . . . ?
C148 C133 C139 C137 141.2(14) . . . . ?
C91 C133 C139 C137 2(2) . . . . ?
C160 C109 C139 C133 155.9(16) . . . . ?
C110 C109 C139 C133 11(3) . . . . ?
C160 C109 C139 C137 0(3) . . . . ?
C110 C109 C139 C137 -145.2(19) . . . . ?
C124 C137 C139 C133 -146.2(12) . . . . ?
C112 C137 C139 C133 -6.6(16) . . . . ?
C124 C137 C139 C109 7.0(17) . . . . ?
C112 C137 C139 C109 146.6(13) . . . . ?
C121 C111 C140 C91 0.0 . . . . ?
C169 C111 C140 C91 136.9(11) . . . . ?
C121 C111 C140 C135 -143.9(11) . . . . ?
C169 C111 C140 C135 -7.0(13) . . . . ?
C111 C140 C91 C128 0.0 . . . . ?
C135 C140 C91 C128 146.8(11) . . . . ?
C111 C140 C91 C133 -147.4(11) . . . . ?
C135 C140 C91 C133 -0.7(13) . . . . ?
C148 C133 C91 C140 2.1(15) . . . . ?
C139 C133 C91 C140 148.0(12) . . . . ?
C148 C133 C91 C128 -143.3(10) . . . . ?
C139 C133 C91 C128 2.6(19) . . . . ?
C140 C91 C128 C89 0.0 . . . . ?
C133 C91 C128 C89 140.8(12) . . . . ?
C140 C91 C128 C112 -143.6(9) . . . . ?
C133 C91 C128 C112 -2.7(13) . . . . ?
C151 C112 C128 C89 -1.4(8) . . . . ?
C137 C112 C128 C89 -148.8(7) . . . . ?
C151 C112 C128 C91 144.6(7) . . . . ?
C137 C112 C128 C91 -2.7(11) . . . . ?
C91 C128 C89 C114 -144.8(11) . . . . ?
C112 C128 C89 C114 0.3(12) . . . . ?
C91 C128 C89 C121 0.0 . . . . ?
C112 C128 C89 C121 145.1(8) . . . . ?
C114 C89 C121 C111 138.4(13) . . . . ?
C128 C89 C121 C111 0.0 . . . . ?
C114 C89 C121 C131 6.8(15) . . . . ?
C128 C89 C121 C131 -131.6(11) . . . . ?
C140 C111 C121 C89 0.0 . . . . ?
C169 C111 C121 C89 -135.5(11) . . . . ?
C140 C111 C121 C131 138.8(9) . . . . ?
C169 C111 C121 C131 3.3(12) . . . . ?
C128 C89 C114 C150 141.5(15) . . . . ?
C121 C89 C114 C150 -2(2) . . . . ?
C128 C89 C114 C151 0.9(15) . . . . ?
C121 C89 C114 C151 -142.5(9) . . . . ?
C112 C151 C114 C89 -1.8(16) . . . . ?
C158 C151 C114 C89 148.3(11) . . . . ?
C112 C151 C114 C150 -142.7(16) . . . . ?
C158 C151 C114 C150 7(2) . . . . ?
C107 C134 C126 C141 -3.2(11) . . . . ?
C118 C134 C126 C141 -144.9(8) . . . . ?
C107 C134 C126 C101 146.7(10) . . . . ?
C118 C134 C126 C101 5.0(14) . . . . ?
C108 C141 C126 C134 147.0(9) . . . . ?
C88 C141 C126 C134 3.1(10) . . . . ?
C108 C141 C126 C101 -5.1(14) . . . . ?
C88 C141 C126 C101 -148.9(10) . . . . ?
C134 C126 C101 C125 -149.1(13) . . . . ?
C141 C126 C101 C125 -3.0(18) . . . . ?
C134 C126 C101 C122 -0.1(15) . . . . ?
C141 C126 C101 C122 145.9(11) . . . . ?
C106 C122 C101 C125 -1.6(14) . . . . ?
C116 C122 C101 C125 138.6(13) . . . . ?
C106 C122 C101 C126 -148.8(9) . . . . ?
C116 C122 C101 C126 -8.5(12) . . . . ?
C126 C101 C125 C154 159.6(12) . . . . ?
C122 C101 C125 C154 13.7(18) . . . . ?
C126 C101 C125 C105 3(2) . . . . ?
C122 C101 C125 C105 -143.1(13) . . . . ?
C126 C101 C125 C127 124(2) . . . . ?
C122 C101 C125 C127 -21(3) . . . . ?
C168 C123 C105 C125 -142.1(15) . . . . ?
C127 C123 C105 C125 3.2(16) . . . . ?
C168 C123 C105 C108 2(2) . . . . ?
C127 C123 C105 C108 147.3(12) . . . . ?
C154 C125 C105 C123 -4.5(19) . . . . ?
C101 C125 C105 C123 150.6(15) . . . . ?
C127 C125 C105 C123 -2.3(11) . . . . ?
C154 C125 C105 C108 -149.7(13) . . . . ?
C101 C125 C105 C108 5(2) . . . . ?
C127 C125 C105 C108 -147.4(12) . . . . ?
C141 C108 C105 C123 -151.3(13) . . . . ?
C130 C108 C105 C123 2.7(17) . . . . ?
C141 C108 C105 C125 -13.7(16) . . . . ?
C130 C108 C105 C125 140.4(12) . . . . ?
C133 C148 C135 C167 140.9(15) . . . . ?
C120 C148 C135 C167 -7(2) . . . . ?
C133 C148 C135 C140 2.5(18) . . . . ?
C120 C148 C135 C140 -145.6(12) . . . . ?
C111 C140 C135 C148 145.7(10) . . . . ?
C91 C140 C135 C148 -1.2(15) . . . . ?
C111 C140 C135 C167 13(2) . . . . ?
C91 C140 C135 C167 -134.1(16) . . . . ?
C89 C114 C150 C113 -133.8(19) . . . . ?
C151 C114 C150 C113 3(3) . . . . ?
C89 C114 C150 C146 -1(2) . . . . ?
C151 C114 C150 C146 136.1(16) . . . . ?
C103 C113 C150 C114 -14(2) . . . . ?
C106 C113 C150 C114 139.1(16) . . . . ?
C103 C113 C150 C146 -152.8(10) . . . . ?
C106 C113 C150 C146 0.6(14) . . . . ?
C161 C71 C157 C92 -110(4) . . . . ?
C78 C71 C157 C92 130(2) . . . . ?
C72 C71 C157 C92 -3(4) . . . . ?
C1 C71 C157 C92 -106(3) . . . . ?
C2 C71 C157 C92 0(5) . . . . ?
C83 C71 C157 C92 160.5(19) . . . . ?
C161 C71 C157 C97 97(3) . . . . ?
C78 C71 C157 C97 -24(3) . . . . ?
C72 C71 C157 C97 -156.3(17) . . . . ?
C1 C71 C157 C97 101(3) . . . . ?
C2 C71 C157 C97 -154(10) . . . . ?
C83 C71 C157 C97 7(4) . . . . ?
C78 C71 C157 C161 -121(2) . . . . ?
C72 C71 C157 C161 107(2) . . . . ?
C1 C71 C157 C161 4(4) . . . . ?
C2 C71 C157 C161 109(8) . . . . ?
C83 C71 C157 C161 -90(3) . . . . ?
C93 C92 C157 C71 64(3) . . . . ?
C115 C92 C157 C71 -147(2) . . . . ?
C93 C92 C157 C97 -137.3(14) . . . . ?
C115 C92 C157 C97 12(2) . . . . ?
C93 C92 C157 C161 -9(3) . . . . ?
C115 C92 C157 C161 140(3) . . . . ?
C88 C97 C157 C71 -70(3) . . . . ?
C90 C97 C157 C71 141(2) . . . . ?
C88 C97 C157 C92 133.0(15) . . . . ?
C90 C97 C157 C92 -15(2) . . . . ?
C88 C97 C157 C161 0(3) . . . . ?
C90 C97 C157 C161 -148(3) . . . . ?
C78 C71 C161 C157 88(2) . . . . ?
C72 C71 C161 C157 -119.3(15) . . . . ?
C1 C71 C161 C157 -47(30) . . . . ?
C2 C71 C161 C157 -17.7(14) . . . . ?
C83 C71 C161 C157 116.2(15) . . . . ?
C157 C71 C161 C95 -100(6) . . . . ?
C78 C71 C161 C95 -12(7) . . . . ?
C72 C71 C161 C95 141(5) . . . . ?
C1 C71 C161 C95 -147(35) . . . . ?
C2 C71 C161 C95 -118(6) . . . . ?
C83 C71 C161 C95 16(6) . . . . ?
C157 C71 C161 C162 97(4) . . . . ?
C78 C71 C161 C162 -176(2) . . . . ?
C72 C71 C161 C162 -23(4) . . . . ?
C1 C71 C161 C162 49(29) . . . . ?
C2 C71 C161 C162 79(3) . . . . ?
C83 C71 C161 C162 -147(3) . . . . ?
C92 C157 C161 C71 111(3) . . . . ?
C97 C157 C161 C71 -124(2) . . . . ?
C71 C157 C161 C95 137(5) . . . . ?
C92 C157 C161 C95 -112(4) . . . . ?
C97 C157 C161 C95 14(5) . . . . ?
C71 C157 C161 C162 -113(3) . . . . ?
C92 C157 C161 C162 -2(4) . . . . ?
C97 C157 C161 C162 123(3) . . . . ?
C107 C95 C161 C71 54(6) . . . . ?
C164 C95 C161 C71 -153(5) . . . . ?
C107 C95 C161 C157 -22(5) . . . . ?
C164 C95 C161 C157 131(4) . . . . ?
C107 C95 C161 C162 -140.5(16) . . . . ?
C164 C95 C161 C162 12(3) . . . . ?
C71 C161 C162 C96 -52(4) . . . . ?
C157 C161 C162 C96 10(4) . . . . ?
C95 C161 C162 C96 137.5(19) . . . . ?
C71 C161 C162 C155 158(3) . . . . ?
C157 C161 C162 C155 -140(2) . . . . ?
C95 C161 C162 C155 -13(3) . . . . ?
C155 C162 C96 C160 0.0 . . . . ?
C161 C162 C96 C160 -147(2) . . . . ?
C155 C162 C96 C93 141.8(17) . . . . ?
C161 C162 C96 C93 -5(2) . . . . ?
C110 C93 C96 C160 -1.8(12) . . . . ?
C92 C93 C96 C160 136.6(10) . . . . ?
C110 C93 C96 C162 -146.0(8) . . . . ?
C92 C93 C96 C162 -7.7(15) . . . . ?
C110 C109 C160 C102 142.9(15) . . . . ?
C139 C109 C160 C102 -8(2) . . . . ?
C110 C109 C160 C96 -0.2(19) . . . . ?
C139 C109 C160 C96 -151.0(14) . . . . ?
C162 C96 C160 C109 143.8(15) . . . . ?
C93 C96 C160 C109 1.3(17) . . . . ?
C162 C96 C160 C102 0.0 . . . . ?
C93 C96 C160 C102 -142.5(15) . . . . ?
C109 C160 C102 C165 -138.4(17) . . . . ?
C96 C160 C102 C165 0.0 . . . . ?
C109 C160 C102 C124 9(2) . . . . ?
C96 C160 C102 C124 147.8(16) . . . . ?
C99 C124 C102 C160 -146.7(11) . . . . ?
C137 C124 C102 C160 -1.1(15) . . . . ?
C99 C124 C102 C165 4.5(10) . . . . ?
C137 C124 C102 C165 150.2(7) . . . . ?
C160 C102 C165 C155 0.0 . . . . ?
C124 C102 C165 C155 -153.9(15) . . . . ?
C160 C102 C165 C149 151.0(15) . . . . ?
C124 C102 C165 C149 -2.8(10) . . . . ?
C98 C149 C165 C155 7(2) . . . . ?
C99 C149 C165 C155 150.0(11) . . . . ?
C98 C149 C165 C102 -142.4(12) . . . . ?
C99 C149 C165 C102 0.4(13) . . . . ?
C166 C164 C155 C165 -2.6(17) . . . . ?
C95 C164 C155 C165 -145.5(10) . . . . ?
C166 C164 C155 C162 140.5(11) . . . . ?
C95 C164 C155 C162 -2.4(11) . . . . ?
C102 C165 C155 C164 140.2(14) . . . . ?
C149 C165 C155 C164 -6.2(18) . . . . ?
C102 C165 C155 C162 0.0 . . . . ?
C149 C165 C155 C162 -146.4(16) . . . . ?
C96 C162 C155 C164 -141.3(13) . . . . ?
C161 C162 C155 C164 10(2) . . . . ?
C96 C162 C155 C165 0.0 . . . . ?
C161 C162 C155 C165 152(2) . . . . ?
C105 C123 C168 C136 130.1(16) . . . . ?
C127 C123 C168 C136 -8(2) . . . . ?
C105 C123 C168 C152 -1(2) . . . . ?
C127 C123 C168 C152 -139.4(17) . . . . ?
C169 C136 C168 C123 25.8(16) . . . . ?
C167 C136 C168 C123 -153.5(15) . . . . ?
C169 C136 C168 C152 164.9(12) . . . . ?
C167 C136 C168 C152 -14.5(12) . . . . ?
C104 C152 C168 C123 145.5(15) . . . . ?
C130 C152 C168 C123 -4(2) . . . . ?
C104 C152 C168 C136 11.3(14) . . . . ?
C130 C152 C168 C136 -138.5(11) . . . . ?
C131 C163 C127 C154 0.0 . . . . ?
C169 C163 C127 C154 -138.6(13) . . . . ?
C131 C163 C127 C123 145.4(14) . . . . ?
C169 C163 C127 C123 6.8(15) . . . . ?
C131 C163 C127 C125 47.5(16) . . . . ?
C169 C163 C127 C125 -91(2) . . . . ?
C168 C123 C127 C154 141.0(16) . . . . ?
C105 C123 C127 C154 -1.8(16) . . . . ?
C168 C123 C127 C163 -6(2) . . . . ?
C105 C123 C127 C163 -148.6(11) . . . . ?
C168 C123 C127 C125 140(2) . . . . ?
C105 C123 C127 C125 -2.3(11) . . . . ?
C101 C125 C154 C127 -153.7(12) . . . . ?
C105 C125 C154 C127 3.2(15) . . . . ?
C101 C125 C154 C94 -16(2) . . . . ?
C105 C125 C154 C94 140.8(14) . . . . ?
C127 C125 C154 C94 137.5(11) . . . . ?
C163 C127 C154 C125 144.1(11) . . . . ?
C123 C127 C154 C125 -0.7(12) . . . . ?
C163 C127 C154 C94 0.0 . . . . ?
C123 C127 C154 C94 -144.9(12) . . . . ?
C125 C127 C154 C94 -144.1(11) . . . . ?
C125 C154 C94 C146 -129.0(16) . . . . ?
C127 C154 C94 C146 0.0 . . . . ?
C125 C154 C94 C106 4.2(16) . . . . ?
C127 C154 C94 C106 133.2(10) . . . . ?
C122 C106 C94 C146 150.5(9) . . . . ?
C113 C106 C94 C146 -3.7(11) . . . . ?
C122 C106 C94 C154 12.0(12) . . . . ?
C113 C106 C94 C154 -142.2(8) . . . . ?
C154 C94 C146 C131 0.0 . . . . ?
C106 C94 C146 C131 -136.8(11) . . . . ?
C154 C94 C146 C150 140.8(9) . . . . ?
C106 C94 C146 C150 4.0(13) . . . . ?
C114 C150 C146 C94 -142.5(14) . . . . ?
C113 C150 C146 C94 -3.0(14) . . . . ?
C114 C150 C146 C131 -1.2(19) . . . . ?
C113 C150 C146 C131 138.4(12) . . . . ?
C94 C146 C131 C163 0.0 . . . . ?
C150 C146 C131 C163 -136.7(11) . . . . ?
C94 C146 C131 C121 142.4(11) . . . . ?
C150 C146 C131 C121 5.7(14) . . . . ?
C127 C163 C131 C146 0.0 . . . . ?
C169 C163 C131 C146 144.1(13) . . . . ?
C127 C163 C131 C121 -144.7(11) . . . . ?
C169 C163 C131 C121 -0.7(12) . . . . ?
C89 C121 C131 C146 -8.6(12) . . . . ?
C111 C121 C131 C146 -146.9(8) . . . . ?
C89 C121 C131 C163 136.8(8) . . . . ?
C111 C121 C131 C163 -1.5(8) . . . . ?
C169 C136 C167 C104 -167.8(13) . . . . ?
C168 C136 C167 C104 11.6(13) . . . . ?
C169 C136 C167 C135 -19.0(17) . . . . ?
C168 C136 C167 C135 160.5(16) . . . . ?
C152 C104 C167 C136 -4.2(16) . . . . ?
C156 C104 C167 C136 136.6(11) . . . . ?
C152 C104 C167 C135 -145.7(19) . . . . ?
C156 C104 C167 C135 -5(3) . . . . ?
C148 C135 C167 C136 -129.8(13) . . . . ?
C140 C135 C167 C136 1(2) . . . . ?
C148 C135 C167 C104 9(3) . . . . ?
C140 C135 C167 C104 139.6(16) . . . . ?
C168 C136 C169 C111 -152.0(16) . . . . ?
C167 C136 C169 C111 27.3(17) . . . . ?
C168 C136 C169 C163 -24.1(15) . . . . ?
C167 C136 C169 C163 155.2(13) . . . . ?
C140 C111 C169 C136 -12.6(18) . . . . ?
C121 C111 C169 C136 126.9(13) . . . . ?
C140 C111 C169 C163 -143.2(11) . . . . ?
C121 C111 C169 C163 -3.7(15) . . . . ?
C127 C163 C169 C136 5.7(16) . . . . ?
C131 C163 C169 C136 -137.6(11) . . . . ?
C127 C163 C169 C111 145.8(10) . . . . ?
C131 C163 C169 C111 2.5(15) . . . . ?

_refine_diff_density_max         1.532
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.124

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_0528mi
_database_code_depnum_ccdc_archive 'CCDC 1420204'
_audit_update_record             
;
2015-08-24 deposited with the CCDC.
2016-08-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C88 H24 O4'
_chemical_formula_sum            'C88 H24 O4'
_chemical_formula_weight         1145.07

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           135
_space_group_name_H-M_alt        'P 42/m b c'
_space_group_name_Hall           '-P 4c 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'y, -x, z+1/2'
'-y, x, z+1/2'
'-x, -y, -z'
'x, y, -z'
'-x-1/2, y-1/2, z'
'x-1/2, -y-1/2, z'
'y-1/2, x-1/2, z-1/2'
'-y-1/2, -x-1/2, z-1/2'
'-y, x, -z-1/2'
'y, -x, -z-1/2'

_cell_length_a                   26.123(4)
_cell_length_b                   26.123(4)
_cell_length_c                   14.146(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9653(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    4992
_cell_measurement_theta_min      25.2
_cell_measurement_theta_max      68.1

_exptl_crystal_description       prism
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_F_000             4672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.758
_shelx_estimated_absorpt_T_min   0.805
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.781
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  graphite
_diffrn_measurement_method       'Rigaku XtaLAB P200'
_diffrn_detector_area_resol_mean \w
_diffrn_reflns_number            32032
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         6.703
_diffrn_reflns_theta_max         66.992
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             4483
_reflns_number_gt                3635
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.4200P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4483
_refine_ls_number_parameters     499
_refine_ls_number_restraints     85
_refine_ls_R_factor_all          0.1284
_refine_ls_R_factor_gt           0.1177
_refine_ls_wR_factor_ref         0.4472
_refine_ls_wR_factor_gt          0.4081
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 -0.00992(12) 0.25686(13) 0.40113(19) 0.0497(9) Uani 1 1 d . . . . .
C2 C 0.02054(12) 0.29366(12) 0.4485(3) 0.0523(9) Uani 1 1 d . . . . .
C3 C -0.05465(11) 0.22779(12) 0.4447(2) 0.0467(8) Uani 1 1 d . . . . .
C4 C 0.25170(17) 0.1806(2) 0.5000 0.0632(13) Uani 1 2 d S T P . .
C5 C 0.21109(14) 0.10576(16) 0.4498(3) 0.0687(11) Uani 1 1 d . . . . .
C6 C 0.16999(16) 0.08384(18) 0.3980(4) 0.0829(15) Uani 1 1 d . . . . .
C7 C 0.00965(14) 0.23014(18) 0.3229(2) 0.0664(12) Uani 1 1 d . . . . .
C8 C 0.23540(13) 0.15225(18) 0.4182(3) 0.0668(11) Uani 1 1 d . . . . .
C9 C 0.05862(16) 0.2389(2) 0.2839(3) 0.0797(15) Uani 1 1 d . . . . .
C10 C -0.04578(12) 0.17517(16) 0.4003(3) 0.0631(10) Uani 1 1 d . . . . .
C11 C -0.01251(14) 0.17950(19) 0.3224(3) 0.0721(13) Uani 1 1 d . . . . .
C12 C 0.21706(15) 0.1769(2) 0.3388(3) 0.0765(13) Uani 1 1 d . . . . .
C13 C 0.08426(17) 0.2830(2) 0.3194(3) 0.0835(15) Uani 1 1 d . . . . .
C14 C 0.2487(2) 0.2340(2) 0.5000 0.0793(17) Uani 1 2 d S T P . .
C15 C 0.15574(19) 0.3163(2) 0.4020(6) 0.108(2) Uani 1 1 d . . . . .
C16 C 0.15049(17) 0.1102(3) 0.3154(4) 0.0902(18) Uani 1 1 d . . . . .
C17 C 0.0524(3) 0.0406(2) 0.5000 0.123(4) Uani 1 2 d S T P . .
C18 C 0.17369(18) 0.1568(3) 0.2881(3) 0.0863(16) Uani 1 1 d . . . . .
C19 C 0.01654(17) 0.1364(3) 0.2917(4) 0.102(2) Uani 1 1 d . . . . .
C20 C 0.06540(15) 0.30921(15) 0.4012(3) 0.0722(12) Uani 1 1 d . . . . .
C21 C 0.22958(16) 0.2592(2) 0.4174(5) 0.0906(17) Uani 1 1 d . . . . .
C22 C 0.0026(3) 0.0605(2) 0.5000 0.117(3) Uani 1 2 d S T P . .
C23 C 0.0678(2) 0.1449(3) 0.2596(3) 0.102(2) Uani 1 1 d . . . . .
C24 C 0.16867(18) 0.2463(3) 0.2892(4) 0.096(2) Uani 1 1 d . . . . .
C25 C 0.19967(17) 0.3026(2) 0.4492(6) 0.108(2) Uani 1 1 d . . . . .
C26 C 0.0143(2) 0.0900(3) 0.3409(6) 0.112(2) Uani 1 1 d . . . . .
C27 C 0.1433(2) 0.1995(3) 0.2579(3) 0.101(2) Uani 1 1 d . . . . .
C28 C 0.08894(19) 0.1949(3) 0.2519(2) 0.094(2) Uani 1 1 d . . . . .
C29 C -0.04776(13) 0.12967(14) 0.4493(4) 0.0789(14) Uani 1 1 d . . . . .
C30 C -0.01676(16) 0.08682(18) 0.4182(5) 0.102(2) Uani 1 1 d . . . . .
C31 C 0.13970(19) 0.2862(3) 0.3192(5) 0.103(2) Uani 1 1 d . . . . .
C32 C 0.10922(16) 0.32951(15) 0.4520(4) 0.0896(16) Uani 1 1 d . . . . .
C33 C 0.13600(17) 0.05321(17) 0.4495(5) 0.0983(19) Uani 1 1 d . . . . .
C34 C 0.21488(16) 0.2321(2) 0.3400(4) 0.0881(16) Uani 1 1 d . . . . .
C36 C 0.09828(19) 0.1041(3) 0.2891(4) 0.106(2) Uani 1 1 d . . . . .
C38 C 0.0657(2) 0.0697(2) 0.3408(6) 0.114(3) Uani 1 1 d . . . . .
C40 C -0.10568(13) 0.25093(15) 0.4046(2) 0.0598(10) Uani 1 1 d . . . . .
H1 H -0.1027 0.2547 0.3352 0.072 Uiso 1 1 calc R U . A .
H2 H -0.1343 0.2271 0.4178 0.072 Uiso 1 1 calc R U . . .
C41 C -0.1165(2) 0.29852(18) 0.4449(10) 0.049(3) Uani 0.5 1 d G . P A -1
C42 C -0.1272(4) 0.3406(3) 0.3882(6) 0.049(2) Uani 0.5 1 d G . P A -1
H21 H -0.1259 0.3375 0.3213 0.059 Uiso 0.5 1 calc R U P A -1
C43 C -0.1398(2) 0.3873(2) 0.4293(3) 0.057(3) Uani 0.5 1 d DG . P A -1
C74 C -0.1416(3) 0.3918(2) 0.5272(3) 0.059(4) Uani 0.5 1 d DG . P A -1
C72 C -0.1309(5) 0.3497(4) 0.5839(5) 0.054(2) Uani 0.5 1 d G . P A -1
H22 H -0.1322 0.3528 0.6507 0.065 Uiso 0.5 1 calc R U P A -1
C71 C -0.1184(3) 0.3031(2) 0.5427(10) 0.057(4) Uani 0.5 1 d G . P A -1
C44 C 0.0844(2) 0.0452(2) 0.4191(6) 0.114(2) Uani 1 1 d . . . . .
O1 O -0.1122(3) 0.4680(3) 0.3760(9) 0.122(3) Uani 0.5 1 d D U P A -1
O2 O -0.1843(5) 0.4351(6) 0.3088(8) 0.116(4) Uani 0.5 1 d D U P A -1
C57 C -0.1154(6) 0.5132(6) 0.3222(18) 0.183(8) Uani 0.5 1 d D U P A -1
H3 H -0.1463 0.5328 0.3400 0.220 Uiso 0.5 1 calc R U P A -1
H4 H -0.1175 0.5049 0.2540 0.220 Uiso 0.5 1 calc R U P A -1
C59 C -0.0663(6) 0.5450(6) 0.343(2) 0.219(10) Uani 0.5 1 d D U P A -1
H5 H -0.0834 0.5718 0.3812 0.263 Uiso 0.5 1 calc R U P A -1
H6 H -0.0520 0.5215 0.3912 0.263 Uiso 0.5 1 calc R U P A -1
C62 C -0.1500(4) 0.4322(4) 0.3726(11) 0.077(3) Uani 0.5 1 d D U P A -1
C64 C -0.0163(8) 0.5752(10) 0.325(2) 0.304(15) Uani 0.5 1 d D U P A -1
H7 H -0.0235 0.6098 0.3000 0.365 Uiso 0.5 1 calc R U P A -1
H8 H 0.0065 0.5567 0.2808 0.365 Uiso 0.5 1 calc R U P A -1
C65 C 0.0075(8) 0.5779(7) 0.426(2) 0.31(2) Uani 0.5 1 d D U P A -1
H23 H 0.0400 0.5966 0.4231 0.464 Uiso 0.5 1 calc R U P A -1
H24 H -0.0161 0.5957 0.4684 0.464 Uiso 0.5 1 calc R U P A -1
H25 H 0.0136 0.5432 0.4494 0.464 Uiso 0.5 1 calc R U P A -1
C75 C -0.1625(6) 0.4371(6) 0.5757(11) 0.131(6) Uani 0.5 1 d D U P A -1
O3 O -0.1786(4) 0.4738(3) 0.5211(17) 0.151(7) Uani 0.5 1 d D U P A -1
O4 O -0.1640(9) 0.4396(6) 0.6601(8) 0.174(10) Uani 0.5 1 d D U P A -1
C76 C -0.2016(8) 0.5192(7) 0.5533(13) 0.187(8) Uani 0.5 1 d D U P A -1
H9 H -0.1748 0.5453 0.5652 0.225 Uiso 0.5 1 calc R U P A -1
H10 H -0.2196 0.5126 0.6136 0.225 Uiso 0.5 1 calc R U P A -1
C68 C -0.2403(6) 0.5400(5) 0.4786(9) 0.158(7) Uani 0.5 1 d D U P A -1
H11 H -0.2210 0.5533 0.4236 0.190 Uiso 0.5 1 calc R U P A -1
H12 H -0.2620 0.5113 0.4563 0.190 Uiso 0.5 1 calc R U P A -1
C66 C -0.2747(7) 0.5821(5) 0.5161(11) 0.130(6) Uani 0.5 1 d D U P A -1
H13 H -0.2732 0.5809 0.5860 0.156 Uiso 0.5 1 calc R U P A -1
H14 H -0.2597 0.6153 0.4965 0.156 Uiso 0.5 1 calc R U P A -1
C67 C -0.3220(5) 0.5824(8) 0.4921(15) 0.166(8) Uani 0.5 1 d D U P A -1
H26 H -0.3392 0.6117 0.5216 0.250 Uiso 0.5 1 calc R U P A -1
H27 H -0.3247 0.5852 0.4232 0.250 Uiso 0.5 1 calc R U P A -1
H28 H -0.3383 0.5506 0.5132 0.250 Uiso 0.5 1 calc R U P A -1


_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 C7 1.404(5) . ?
C1 C2 1.417(5) . ?
C1 C3 1.524(4) . ?
C2 C20 1.410(5) . ?
C2 C2 1.456(7) 10_556 ?
C3 C10 1.529(5) . ?
C3 C3 1.564(6) 10_556 ?
C3 C40 1.570(4) . ?
C4 C14 1.399(9) . ?
C4 C8 1.438(5) . ?
C4 C8 1.438(5) 10_556 ?
C5 C6 1.420(6) . ?
C5 C5 1.421(9) 10_556 ?
C5 C8 1.441(6) . ?
C6 C33 1.400(8) . ?
C6 C16 1.449(8) . ?
C7 C9 1.412(6) . ?
C7 C11 1.444(7) . ?
C8 C12 1.381(6) . ?
C9 C13 1.424(8) . ?
C9 C28 1.468(8) . ?
C10 C29 1.377(6) . ?
C10 C11 1.408(6) . ?
C11 C19 1.425(6) . ?
C12 C18 1.439(7) . ?
C12 C34 1.443(8) . ?
C13 C20 1.432(7) . ?
C13 C31 1.451(7) . ?
C14 C21 1.431(7) 10_556 ?
C14 C21 1.431(7) . ?
C15 C25 1.375(9) . ?
C15 C32 1.448(7) . ?
C15 C31 1.472(10) . ?
C16 C18 1.414(9) . ?
C16 C36 1.423(7) . ?
C17 C22 1.402(10) . ?
C17 C44 1.421(9) . ?
C17 C44 1.421(9) 10_556 ?
C18 C27 1.434(8) . ?
C19 C26 1.400(10) . ?
C19 C23 1.431(8) . ?
C20 C32 1.452(7) . ?
C21 C34 1.360(8) . ?
C21 C25 1.447(8) . ?
C22 C30 1.438(8) . ?
C22 C30 1.438(8) 10_556 ?
C23 C36 1.396(9) . ?
C23 C28 1.420(10) . ?
C24 C31 1.354(9) . ?
C24 C34 1.453(7) . ?
C24 C27 1.460(10) . ?
C25 C25 1.438(16) 10_556 ?
C26 C30 1.364(10) . ?
C26 C38 1.442(7) . ?
C27 C28 1.427(8) . ?
C29 C29 1.435(11) 10_556 ?
C29 C30 1.450(6) . ?
C32 C32 1.359(12) 10_556 ?
C33 C33 1.428(14) 10_556 ?
C33 C44 1.431(7) . ?
C36 C38 1.437(11) . ?
C38 C44 1.371(11) . ?
C40 C41 1.396(6) . ?
C40 H1 0.9900 . ?
C40 H2 0.9900 . ?
C41 C42 1.3900 . ?
C41 C71 1.3900 . ?
C42 C43 1.3900 . ?
C42 H21 0.9500 . ?
C43 C74 1.3900 . ?
C43 C62 1.446(8) . ?
C74 C72 1.3900 . ?
C74 C75 1.471(15) . ?
C72 C71 1.3900 . ?
C72 H22 0.9500 . ?
O1 C62 1.362(15) . ?
O1 C57 1.408(18) . ?
O2 C62 1.274(17) . ?
C57 C59 1.558(10) . ?
C57 H3 0.9900 . ?
C57 H4 0.9900 . ?
C59 C64 1.546(10) . ?
C59 H5 0.9900 . ?
C59 H6 0.9900 . ?
C64 C65 1.554(10) . ?
C64 H7 0.9900 . ?
C64 H8 0.9900 . ?
C65 H23 0.9800 . ?
C65 H24 0.9800 . ?
C65 H25 0.9800 . ?
C75 O4 1.197(17) . ?
C75 O3 1.30(2) . ?
O3 C76 1.406(13) . ?
C76 C68 1.561(10) . ?
C76 H9 0.9900 . ?
C76 H10 0.9900 . ?
C68 C66 1.515(9) . ?
C68 H11 0.9900 . ?
C68 H12 0.9900 . ?
C66 C67 1.281(19) . ?
C66 H13 0.9900 . ?
C66 H14 0.9900 . ?
C67 H26 0.9800 . ?
C67 H27 0.9800 . ?
C67 H28 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 C1 C2 120.4(3) . . ?
C7 C1 C3 110.5(3) . . ?
C2 C1 C3 125.3(3) . . ?
C20 C2 C1 115.9(4) . . ?
C20 C2 C2 118.4(3) . 10_556 ?
C1 C2 C2 118.26(18) . 10_556 ?
C1 C3 C10 99.5(3) . . ?
C1 C3 C3 113.86(15) . 10_556 ?
C10 C3 C3 114.3(2) . 10_556 ?
C1 C3 C40 108.3(3) . . ?
C10 C3 C40 109.1(2) . . ?
C3 C3 C40 111.16(17) 10_556 . ?
C14 C4 C8 119.8(3) . . ?
C14 C4 C8 119.8(3) . 10_556 ?
C8 C4 C8 107.1(5) . 10_556 ?
C6 C5 C5 121.0(3) . 10_556 ?
C6 C5 C8 120.9(4) . . ?
C5 C5 C8 108.0(2) 10_556 . ?
C33 C6 C5 116.2(5) . . ?
C33 C6 C16 117.9(4) . . ?
C5 C6 C16 119.3(5) . . ?
C1 C7 C9 123.9(4) . . ?
C1 C7 C11 108.3(3) . . ?
C9 C7 C11 120.6(4) . . ?
C12 C8 C4 121.2(4) . . ?
C12 C8 C5 119.4(4) . . ?
C4 C8 C5 108.4(4) . . ?
C7 C9 C13 114.8(4) . . ?
C7 C9 C28 118.9(5) . . ?
C13 C9 C28 119.3(4) . . ?
C29 C10 C11 119.1(4) . . ?
C29 C10 C3 124.3(4) . . ?
C11 C10 C3 110.0(4) . . ?
C10 C11 C19 120.2(5) . . ?
C10 C11 C7 108.5(3) . . ?
C19 C11 C7 120.8(4) . . ?
C8 C12 C18 120.6(5) . . ?
C8 C12 C34 118.0(4) . . ?
C18 C12 C34 109.8(4) . . ?
C9 C13 C20 120.6(4) . . ?
C9 C13 C31 121.0(5) . . ?
C20 C13 C31 108.5(5) . . ?
C4 C14 C21 118.6(4) . 10_556 ?
C4 C14 C21 118.6(4) . . ?
C21 C14 C21 109.5(6) 10_556 . ?
C25 C15 C32 121.7(7) . . ?
C25 C15 C31 119.0(6) . . ?
C32 C15 C31 106.1(5) . . ?
C18 C16 C36 115.9(6) . . ?
C18 C16 C6 118.6(4) . . ?
C36 C16 C6 119.6(6) . . ?
C22 C17 C44 121.0(4) . . ?
C22 C17 C44 121.0(4) . 10_556 ?
C44 C17 C44 107.2(7) . 10_556 ?
C16 C18 C27 120.9(5) . . ?
C16 C18 C12 121.0(4) . . ?
C27 C18 C12 107.6(6) . . ?
C26 C19 C11 120.7(5) . . ?
C26 C19 C23 109.4(5) . . ?
C11 C19 C23 118.2(6) . . ?
C2 C20 C13 122.2(4) . . ?
C2 C20 C32 121.7(4) . . ?
C13 C20 C32 107.7(4) . . ?
C34 C21 C14 121.1(5) . . ?
C34 C21 C25 120.4(5) . . ?
C14 C21 C25 107.1(6) . . ?
C17 C22 C30 120.2(4) . . ?
C17 C22 C30 120.2(4) . 10_556 ?
C30 C22 C30 107.2(6) . 10_556 ?
C36 C23 C28 120.2(5) . . ?
C36 C23 C19 108.6(7) . . ?
C28 C23 C19 122.1(5) . . ?
C31 C24 C34 120.5(7) . . ?
C31 C24 C27 119.0(5) . . ?
C34 C24 C27 108.2(5) . . ?
C15 C25 C25 119.0(5) . 10_556 ?
C15 C25 C21 120.2(7) . . ?
C25 C25 C21 108.1(4) 10_556 . ?
C30 C26 C19 118.4(4) . . ?
C30 C26 C38 122.2(8) . . ?
C19 C26 C38 106.2(7) . . ?
C28 C27 C18 120.1(7) . . ?
C28 C27 C24 122.8(5) . . ?
C18 C27 C24 108.0(5) . . ?
C23 C28 C27 117.4(6) . . ?
C23 C28 C9 119.0(4) . . ?
C27 C28 C9 116.8(6) . . ?
C10 C29 C29 120.2(2) . 10_556 ?
C10 C29 C30 119.5(5) . . ?
C29 C29 C30 107.6(4) 10_556 . ?
C26 C30 C22 117.7(5) . . ?
C26 C30 C29 121.9(6) . . ?
C22 C30 C29 108.8(5) . . ?
C24 C31 C13 121.0(7) . . ?
C24 C31 C15 120.0(5) . . ?
C13 C31 C15 108.3(5) . . ?
C32 C32 C15 119.2(4) 10_556 . ?
C32 C32 C20 119.7(3) 10_556 . ?
C15 C32 C20 109.4(6) . . ?
C6 C33 C33 121.4(3) . 10_556 ?
C6 C33 C44 121.7(6) . . ?
C33 C33 C44 107.5(5) 10_556 . ?
C21 C34 C12 121.3(4) . . ?
C21 C34 C24 119.9(5) . . ?
C12 C34 C24 106.5(6) . . ?
C23 C36 C16 122.6(7) . . ?
C23 C36 C38 106.9(5) . . ?
C16 C36 C38 120.4(6) . . ?
C44 C38 C36 119.5(5) . . ?
C44 C38 C26 120.1(7) . . ?
C36 C38 C26 108.9(7) . . ?
C41 C40 C3 111.6(5) . . ?
C41 C40 H1 109.3 . . ?
C3 C40 H1 109.3 . . ?
C41 C40 H2 109.3 . . ?
C3 C40 H2 109.3 . . ?
H1 C40 H2 108.0 . . ?
C42 C41 C71 120.0 . . ?
C42 C41 C40 120.7(9) . . ?
C71 C41 C40 119.3(9) . . ?
C43 C42 C41 120.0 . . ?
C43 C42 H21 120.0 . . ?
C41 C42 H21 120.0 . . ?
C74 C43 C42 120.0 . . ?
C74 C43 C62 118.5(8) . . ?
C42 C43 C62 121.5(8) . . ?
C72 C74 C43 120.0 . . ?
C72 C74 C75 116.2(8) . . ?
C43 C74 C75 123.1(8) . . ?
C71 C72 C74 120.0 . . ?
C71 C72 H22 120.0 . . ?
C74 C72 H22 120.0 . . ?
C72 C71 C41 120.0 . . ?
C38 C44 C17 118.7(5) . . ?
C38 C44 C33 120.7(7) . . ?
C17 C44 C33 108.9(7) . . ?
C62 O1 C57 120.9(11) . . ?
O1 C57 C59 107.2(14) . . ?
O1 C57 H3 110.3 . . ?
C59 C57 H3 110.3 . . ?
O1 C57 H4 110.3 . . ?
C59 C57 H4 110.3 . . ?
H3 C57 H4 108.5 . . ?
C64 C59 C57 160(3) . . ?
C64 C59 H5 96.3 . . ?
C57 C59 H5 96.3 . . ?
C64 C59 H6 96.3 . . ?
C57 C59 H6 96.3 . . ?
H5 C59 H6 103.4 . . ?
O2 C62 O1 119.6(10) . . ?
O2 C62 C43 125.0(11) . . ?
O1 C62 C43 113.7(9) . . ?
C59 C64 C65 102(2) . . ?
C59 C64 H7 111.3 . . ?
C65 C64 H7 111.3 . . ?
C59 C64 H8 111.3 . . ?
C65 C64 H8 111.3 . . ?
H7 C64 H8 109.2 . . ?
C64 C65 H23 109.5 . . ?
C64 C65 H24 109.5 . . ?
H23 C65 H24 109.5 . . ?
C64 C65 H25 109.5 . . ?
H23 C65 H25 109.5 . . ?
H24 C65 H25 109.5 . . ?
O4 C75 O3 122.8(17) . . ?
O4 C75 C74 121.4(17) . . ?
O3 C75 C74 115.8(12) . . ?
C75 O3 C76 125(2) . . ?
O3 C76 C68 110.6(12) . . ?
O3 C76 H9 109.5 . . ?
C68 C76 H9 109.5 . . ?
O3 C76 H10 109.5 . . ?
C68 C76 H10 109.5 . . ?
H9 C76 H10 108.1 . . ?
C66 C68 C76 113.6(10) . . ?
C66 C68 H11 108.8 . . ?
C76 C68 H11 108.8 . . ?
C66 C68 H12 108.8 . . ?
C76 C68 H12 108.8 . . ?
H11 C68 H12 107.7 . . ?
C67 C66 C68 118.9(17) . . ?
C67 C66 H13 107.6 . . ?
C68 C66 H13 107.6 . . ?
C67 C66 H14 107.6 . . ?
C68 C66 H14 107.6 . . ?
H13 C66 H14 107.0 . . ?
C66 C67 H26 109.5 . . ?
C66 C67 H27 109.5 . . ?
H26 C67 H27 109.5 . . ?
C66 C67 H28 109.5 . . ?
H26 C67 H28 109.5 . . ?
H27 C67 H28 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 C1 C2 C20 13.3(4) . . . . ?
C3 C1 C2 C20 169.0(3) . . . . ?
C7 C1 C2 C2 -136.2(2) . . . 10_556 ?
C3 C1 C2 C2 19.5(4) . . . 10_556 ?
C7 C1 C3 C10 17.0(3) . . . . ?
C2 C1 C3 C10 -140.8(3) . . . . ?
C7 C1 C3 C3 138.96(19) . . . 10_556 ?
C2 C1 C3 C3 -18.8(3) . . . 10_556 ?
C7 C1 C3 C40 -96.9(3) . . . . ?
C2 C1 C3 C40 105.4(3) . . . . ?
C5 C5 C6 C33 -13.3(4) 10_556 . . . ?
C8 C5 C6 C33 -154.6(4) . . . . ?
C5 C5 C6 C16 137.9(3) 10_556 . . . ?
C8 C5 C6 C16 -3.5(5) . . . . ?
C2 C1 C7 C9 -2.7(5) . . . . ?
C3 C1 C7 C9 -161.7(3) . . . . ?
C2 C1 C7 C11 147.5(3) . . . . ?
C3 C1 C7 C11 -11.5(3) . . . . ?
C14 C4 C8 C12 0.5(6) . . . . ?
C8 C4 C8 C12 141.5(3) 10_556 . . . ?
C14 C4 C8 C5 -143.3(4) . . . . ?
C8 C4 C8 C5 -2.3(5) 10_556 . . . ?
C6 C5 C8 C12 2.6(5) . . . . ?
C5 C5 C8 C12 -143.1(3) 10_556 . . . ?
C6 C5 C8 C4 147.2(4) . . . . ?
C5 C5 C8 C4 1.4(3) 10_556 . . . ?
C1 C7 C9 C13 -10.1(5) . . . . ?
C11 C7 C9 C13 -156.8(3) . . . . ?
C1 C7 C9 C28 140.4(4) . . . . ?
C11 C7 C9 C28 -6.3(5) . . . . ?
C1 C3 C10 C29 134.3(3) . . . . ?
C3 C3 C10 C29 12.6(3) 10_556 . . . ?
C40 C3 C10 C29 -112.4(3) . . . . ?
C1 C3 C10 C11 -16.8(3) . . . . ?
C3 C3 C10 C11 -138.5(2) 10_556 . . . ?
C40 C3 C10 C11 96.4(3) . . . . ?
C29 C10 C11 C19 3.4(5) . . . . ?
C3 C10 C11 C19 156.3(3) . . . . ?
C29 C10 C11 C7 -141.6(3) . . . . ?
C3 C10 C11 C7 11.3(4) . . . . ?
C1 C7 C11 C10 0.1(4) . . . . ?
C9 C7 C11 C10 151.4(3) . . . . ?
C1 C7 C11 C19 -144.7(4) . . . . ?
C9 C7 C11 C19 6.6(5) . . . . ?
C4 C8 C12 C18 -139.1(4) . . . . ?
C5 C8 C12 C18 0.8(6) . . . . ?
C4 C8 C12 C34 0.2(5) . . . . ?
C5 C8 C12 C34 140.1(4) . . . . ?
C7 C9 C13 C20 12.0(5) . . . . ?
C28 C9 C13 C20 -138.3(4) . . . . ?
C7 C9 C13 C31 153.9(4) . . . . ?
C28 C9 C13 C31 3.6(5) . . . . ?
C8 C4 C14 C21 136.5(4) . . . 10_556 ?
C8 C4 C14 C21 0.4(6) 10_556 . . 10_556 ?
C8 C4 C14 C21 -0.4(6) . . . . ?
C8 C4 C14 C21 -136.5(4) 10_556 . . . ?
C33 C6 C16 C18 151.5(4) . . . . ?
C5 C6 C16 C18 0.9(5) . . . . ?
C33 C6 C16 C36 -0.4(6) . . . . ?
C5 C6 C16 C36 -151.0(4) . . . . ?
C36 C16 C18 C27 15.0(6) . . . . ?
C6 C16 C18 C27 -137.9(4) . . . . ?
C36 C16 C18 C12 155.4(4) . . . . ?
C6 C16 C18 C12 2.5(5) . . . . ?
C8 C12 C18 C16 -3.4(6) . . . . ?
C34 C12 C18 C16 -145.7(4) . . . . ?
C8 C12 C18 C27 141.6(4) . . . . ?
C34 C12 C18 C27 -0.7(4) . . . . ?
C10 C11 C19 C26 -3.0(5) . . . . ?
C7 C11 C19 C26 137.8(4) . . . . ?
C10 C11 C19 C23 -142.1(5) . . . . ?
C7 C11 C19 C23 -1.3(6) . . . . ?
C1 C2 C20 C13 -11.3(5) . . . . ?
C2 C2 C20 C13 138.2(3) 10_556 . . . ?
C1 C2 C20 C32 -155.3(3) . . . . ?
C2 C2 C20 C32 -5.9(4) 10_556 . . . ?
C9 C13 C20 C2 -1.6(6) . . . . ?
C31 C13 C20 C2 -147.6(4) . . . . ?
C9 C13 C20 C32 146.8(4) . . . . ?
C31 C13 C20 C32 0.7(4) . . . . ?
C4 C14 C21 C34 -0.4(6) . . . . ?
C21 C14 C21 C34 -140.9(4) 10_556 . . . ?
C4 C14 C21 C25 143.0(4) . . . . ?
C21 C14 C21 C25 2.6(7) 10_556 . . . ?
C44 C17 C22 C30 -1.3(8) . . . . ?
C44 C17 C22 C30 138.5(5) 10_556 . . . ?
C44 C17 C22 C30 -138.5(5) . . . 10_556 ?
C44 C17 C22 C30 1.3(8) 10_556 . . 10_556 ?
C26 C19 C23 C36 -0.5(5) . . . . ?
C11 C19 C23 C36 142.9(4) . . . . ?
C26 C19 C23 C28 -147.4(5) . . . . ?
C11 C19 C23 C28 -4.0(7) . . . . ?
C32 C15 C25 C25 -1.5(6) . . . 10_556 ?
C31 C15 C25 C25 -137.1(4) . . . 10_556 ?
C32 C15 C25 C21 135.8(6) . . . . ?
C31 C15 C25 C21 0.2(7) . . . . ?
C34 C21 C25 C15 0.8(7) . . . . ?
C14 C21 C25 C15 -143.0(5) . . . . ?
C34 C21 C25 C25 142.2(4) . . . 10_556 ?
C14 C21 C25 C25 -1.6(4) . . . 10_556 ?
C11 C19 C26 C30 0.7(6) . . . . ?
C23 C19 C26 C30 143.0(4) . . . . ?
C11 C19 C26 C38 -141.2(4) . . . . ?
C23 C19 C26 C38 1.1(5) . . . . ?
C16 C18 C27 C28 -2.1(6) . . . . ?
C12 C18 C27 C28 -147.1(4) . . . . ?
C16 C18 C27 C24 145.8(4) . . . . ?
C12 C18 C27 C24 0.8(4) . . . . ?
C31 C24 C27 C28 4.0(6) . . . . ?
C34 C24 C27 C28 146.4(4) . . . . ?
C31 C24 C27 C18 -142.9(4) . . . . ?
C34 C24 C27 C18 -0.5(4) . . . . ?
C36 C23 C28 C27 11.4(6) . . . . ?
C19 C23 C28 C27 154.7(4) . . . . ?
C36 C23 C28 C9 -139.0(4) . . . . ?
C19 C23 C28 C9 4.2(6) . . . . ?
C18 C27 C28 C23 -11.3(6) . . . . ?
C24 C27 C28 C23 -154.4(4) . . . . ?
C18 C27 C28 C9 139.8(5) . . . . ?
C24 C27 C28 C9 -3.3(6) . . . . ?
C7 C9 C28 C23 1.1(5) . . . . ?
C13 C9 C28 C23 150.2(4) . . . . ?
C7 C9 C28 C27 -149.6(4) . . . . ?
C13 C9 C28 C27 -0.4(5) . . . . ?
C11 C10 C29 C29 135.4(2) . . . 10_556 ?
C3 C10 C29 C29 -13.3(4) . . . 10_556 ?
C11 C10 C29 C30 -1.7(5) . . . . ?
C3 C10 C29 C30 -150.5(4) . . . . ?
C19 C26 C30 C22 -138.0(5) . . . . ?
C38 C26 C30 C22 -2.5(7) . . . . ?
C19 C26 C30 C29 1.0(7) . . . . ?
C38 C26 C30 C29 136.6(5) . . . . ?
C17 C22 C30 C26 2.3(7) . . . . ?
C30 C22 C30 C26 144.4(4) 10_556 . . . ?
C17 C22 C30 C29 -141.7(5) . . . . ?
C30 C22 C30 C29 0.4(7) 10_556 . . . ?
C10 C29 C30 C26 -0.5(6) . . . . ?
C29 C29 C30 C26 -142.4(4) 10_556 . . . ?
C10 C29 C30 C22 141.7(5) . . . . ?
C29 C29 C30 C22 -0.2(4) 10_556 . . . ?
C34 C24 C31 C13 -138.4(5) . . . . ?
C27 C24 C31 C13 -0.7(6) . . . . ?
C34 C24 C31 C15 1.8(6) . . . . ?
C27 C24 C31 C15 139.5(5) . . . . ?
C9 C13 C31 C24 -3.0(6) . . . . ?
C20 C13 C31 C24 143.0(5) . . . . ?
C9 C13 C31 C15 -147.3(4) . . . . ?
C20 C13 C31 C15 -1.4(5) . . . . ?
C25 C15 C31 C24 -1.5(7) . . . . ?
C32 C15 C31 C24 -143.2(4) . . . . ?
C25 C15 C31 C13 143.2(4) . . . . ?
C32 C15 C31 C13 1.5(5) . . . . ?
C25 C15 C32 C32 1.5(6) . . . 10_556 ?
C31 C15 C32 C32 142.0(3) . . . 10_556 ?
C25 C15 C32 C20 -141.5(5) . . . . ?
C31 C15 C32 C20 -1.1(5) . . . . ?
C2 C20 C32 C32 5.9(4) . . . 10_556 ?
C13 C20 C32 C32 -142.6(2) . . . 10_556 ?
C2 C20 C32 C15 148.8(4) . . . . ?
C13 C20 C32 C15 0.2(5) . . . . ?
C5 C6 C33 C33 13.3(4) . . . 10_556 ?
C16 C6 C33 C33 -138.3(3) . . . 10_556 ?
C5 C6 C33 C44 155.5(4) . . . . ?
C16 C6 C33 C44 3.9(6) . . . . ?
C14 C21 C34 C12 1.2(6) . . . . ?
C25 C21 C34 C12 -137.5(5) . . . . ?
C14 C21 C34 C24 138.2(5) . . . . ?
C25 C21 C34 C24 -0.5(7) . . . . ?
C8 C12 C34 C21 -1.1(5) . . . . ?
C18 C12 C34 C21 142.4(4) . . . . ?
C8 C12 C34 C24 -143.0(4) . . . . ?
C18 C12 C34 C24 0.4(4) . . . . ?
C31 C24 C34 C21 -0.8(6) . . . . ?
C27 C24 C34 C21 -142.6(4) . . . . ?
C31 C24 C34 C12 141.8(4) . . . . ?
C27 C24 C34 C12 0.1(4) . . . . ?
C28 C23 C36 C16 2.0(7) . . . . ?
C19 C23 C36 C16 -145.6(5) . . . . ?
C28 C23 C36 C38 147.3(4) . . . . ?
C19 C23 C36 C38 -0.3(5) . . . . ?
C18 C16 C36 C23 -15.2(7) . . . . ?
C6 C16 C36 C23 137.4(6) . . . . ?
C18 C16 C36 C38 -156.1(4) . . . . ?
C6 C16 C36 C38 -3.5(6) . . . . ?
C23 C36 C38 C44 -142.4(4) . . . . ?
C16 C36 C38 C44 3.8(6) . . . . ?
C23 C36 C38 C26 1.0(5) . . . . ?
C16 C36 C38 C26 147.2(4) . . . . ?
C30 C26 C38 C44 1.7(7) . . . . ?
C19 C26 C38 C44 141.8(5) . . . . ?
C30 C26 C38 C36 -141.4(5) . . . . ?
C19 C26 C38 C36 -1.3(6) . . . . ?
C1 C3 C40 C41 -74.3(6) . . . . ?
C10 C3 C40 C41 178.3(6) . . . . ?
C3 C3 C40 C41 51.4(6) 10_556 . . . ?
C3 C40 C41 C42 128.4(4) . . . . ?
C3 C40 C41 C71 -54.0(8) . . . . ?
C71 C41 C42 C43 0.0 . . . . ?
C40 C41 C42 C43 177.6(6) . . . . ?
C41 C42 C43 C74 0.0 . . . . ?
C41 C42 C43 C62 178.6(8) . . . . ?
C42 C43 C74 C72 0.0 . . . . ?
C62 C43 C74 C72 -178.7(7) . . . . ?
C42 C43 C74 C75 -169.8(9) . . . . ?
C62 C43 C74 C75 11.5(14) . . . . ?
C43 C74 C72 C71 0.0 . . . . ?
C75 C74 C72 C71 170.5(8) . . . . ?
C74 C72 C71 C41 0.0 . . . . ?
C42 C41 C71 C72 0.0 . . . . ?
C40 C41 C71 C72 -177.6(6) . . . . ?
C36 C38 C44 C17 138.7(5) . . . . ?
C26 C38 C44 C17 -0.6(7) . . . . ?
C36 C38 C44 C33 -0.3(7) . . . . ?
C26 C38 C44 C33 -139.6(5) . . . . ?
C22 C17 C44 C38 0.4(8) . . . . ?
C44 C17 C44 C38 -144.2(4) 10_556 . . . ?
C22 C17 C44 C33 143.8(5) . . . . ?
C44 C17 C44 C33 -0.7(8) 10_556 . . . ?
C6 C33 C44 C38 -3.7(7) . . . . ?
C33 C33 C44 C38 143.0(4) 10_556 . . . ?
C6 C33 C44 C17 -146.2(5) . . . . ?
C33 C33 C44 C17 0.5(5) 10_556 . . . ?
C62 O1 C57 C59 179.9(15) . . . . ?
O1 C57 C59 C64 124(5) . . . . ?
C57 O1 C62 O2 12(2) . . . . ?
C57 O1 C62 C43 177.8(13) . . . . ?
C74 C43 C62 O2 -124.0(16) . . . . ?
C42 C43 C62 O2 57.4(16) . . . . ?
C74 C43 C62 O1 71.1(13) . . . . ?
C42 C43 C62 O1 -107.5(12) . . . . ?
C57 C59 C64 C65 -165(4) . . . . ?
C72 C74 C75 O4 9.2(16) . . . . ?
C43 C74 C75 O4 179.3(15) . . . . ?
C72 C74 C75 O3 -171.5(9) . . . . ?
C43 C74 C75 O3 -1.3(15) . . . . ?
O4 C75 O3 C76 -3(2) . . . . ?
C74 C75 O3 C76 177.5(16) . . . . ?
C75 O3 C76 C68 -150.1(15) . . . . ?
O3 C76 C68 C66 167.7(18) . . . . ?
C76 C68 C66 C67 -139.9(19) . . . . ?

_refine_diff_density_max         0.737
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.082

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_mi0422
_database_code_depnum_ccdc_archive 'CCDC 1420205'
_audit_update_record             
;
2015-08-24 deposited with the CCDC.
2016-08-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C88 H24 O4, 0.5(C6 H14)'
_chemical_formula_sum            'C91 H31 O4'
_chemical_formula_weight         1188.16

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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.1470(16)
_cell_length_b                   23.719(4)
_cell_length_c                   21.227(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.193(2)
_cell_angle_gamma                90
_cell_volume                     4993.6(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    143(2)
_cell_measurement_reflns_used    11792
_cell_measurement_theta_min      2.9973
_cell_measurement_theta_max      27.4913

_exptl_crystal_description       Prism
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_F_000             2436
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.096
_shelx_estimated_absorpt_T_min   0.981
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8538
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      143(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Saturn70 CCD (4x4 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            38466
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.053
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.241
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             10515
_reflns_number_gt                8812
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0744P)²+3.7731P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10515
_refine_ls_number_parameters     925
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0616
_refine_ls_wR_factor_ref         0.1624
_refine_ls_wR_factor_gt          0.1530
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.50754(16) 0.49316(6) 0.26258(7) 0.0359(4) Uani 1 1 d . . . . .
C2 C 0.5839(2) 0.33974(8) 0.54263(10) 0.0286(4) Uani 1 1 d . . . . .
C3 C 0.6230(2) 0.29768(9) 0.36208(10) 0.0321(5) Uani 1 1 d . . . . .
H49 H 0.6885 0.2744 0.3450 0.039 Uiso 1 1 calc R U . . .
H50 H 0.5368 0.2976 0.3298 0.039 Uiso 1 1 calc R U . . .
C4 C 0.5569(2) 0.20966(8) 0.41518(10) 0.0310(4) Uani 1 1 d . . . . .
C5 C 0.7761(2) 0.28721(9) 0.59963(10) 0.0311(4) Uani 1 1 d . . . . .
C6 C 0.7904(2) 0.36446(9) 0.42010(10) 0.0304(4) Uani 1 1 d . . . . .
C7 C 0.7016(2) 0.31182(8) 0.54130(10) 0.0292(4) Uani 1 1 d . . . . .
C8 C 0.4703(2) 0.29544(8) 0.44107(10) 0.0289(4) Uani 1 1 d . . . . .
C9 C 0.8157(2) 0.13250(9) 0.60365(11) 0.0355(5) Uani 1 1 d . . . . .
C10 C 0.7734(2) 0.09259(9) 0.64498(11) 0.0359(5) Uani 1 1 d . . . . .
O2 O 0.6397(2) 0.55467(7) 0.32783(9) 0.0552(5) Uani 1 1 d . . . . .
C12 C 0.3949(2) 0.34020(8) 0.58862(11) 0.0323(5) Uani 1 1 d . . . . .
C13 C 0.3492(2) 0.33110(8) 0.52059(11) 0.0314(4) Uani 1 1 d . . . . .
C14 C 0.6158(2) 0.40300(8) 0.33640(10) 0.0302(4) Uani 1 1 d . . . . .
H51 H 0.5346 0.3982 0.3050 0.036 Uiso 1 1 calc R U . . .
C15 C 0.4145(2) 0.20442(9) 0.40295(10) 0.0329(5) Uani 1 1 d . . . . .
C16 C 0.4902(3) 0.24423(10) 0.78018(11) 0.0423(6) Uani 1 1 d . . . . .
C17 C 0.4548(2) 0.04084(8) 0.66049(11) 0.0353(5) Uani 1 1 d . . . . .
C18 C 0.1388(2) 0.21192(10) 0.51893(12) 0.0381(5) Uani 1 1 d . . . . .
C19 C 0.4346(3) 0.10710(9) 0.44149(10) 0.0370(5) Uani 1 1 d . . . . .
C20 C 0.3686(3) 0.07857(9) 0.48710(11) 0.0365(5) Uani 1 1 d . . . . .
C21 C 0.6750(2) 0.35709(9) 0.37192(10) 0.0299(4) Uani 1 1 d . . . . .
C22 C 0.3595(2) 0.25764(9) 0.41873(10) 0.0326(5) Uani 1 1 d . . . . .
C23 C 0.8419(2) 0.20206(10) 0.69220(11) 0.0357(5) Uani 1 1 d . . . . .
C24 C 0.7415(2) 0.29566(9) 0.66023(10) 0.0325(5) Uani 1 1 d . . . . .
C25 C 0.5910(2) 0.05723(8) 0.55688(11) 0.0354(5) Uani 1 1 d . . . . .
C26 C 0.2556(2) 0.08831(9) 0.66304(11) 0.0374(5) Uani 1 1 d . . . . .
C27 C 0.2405(2) 0.29573(9) 0.49768(11) 0.0337(5) Uani 1 1 d . . . . .
C28 C 0.1750(2) 0.26743(10) 0.54312(12) 0.0374(5) Uani 1 1 d . . . . .
C29 C 0.8440(2) 0.31249(9) 0.45717(11) 0.0336(5) Uani 1 1 d . . . . .
H52 H 0.9167 0.3232 0.4942 0.040 Uiso 1 1 calc R U . . .
H53 H 0.8832 0.2870 0.4290 0.040 Uiso 1 1 calc R U . . .
C30 C 0.4033(3) 0.30803(9) 0.69678(11) 0.0374(5) Uani 1 1 d . . . . .
C31 C 0.4447(2) 0.05210(8) 0.54281(11) 0.0360(5) Uani 1 1 d . . . . .
C32 C 0.2035(2) 0.13914(10) 0.67810(12) 0.0392(5) Uani 1 1 d . . . . .
C33 C 0.4441(3) 0.09644(9) 0.75679(11) 0.0390(5) Uani 1 1 d . . . . .
C34 C 0.7627(2) 0.12597(9) 0.53712(11) 0.0343(5) Uani 1 1 d . . . . .
C35 C 0.5725(2) 0.11270(8) 0.45530(10) 0.0347(5) Uani 1 1 d . . . . .
C36 C 0.6083(2) 0.50683(9) 0.31208(11) 0.0365(5) Uani 1 1 d . . . . .
C37 C 0.6354(2) 0.16459(9) 0.44129(10) 0.0328(5) Uani 1 1 d . . . . .
C38 C 0.6174(2) 0.32621(8) 0.66170(10) 0.0337(5) Uani 1 1 d . . . . .
O3 O 0.9266(2) 0.52810(7) 0.35123(9) 0.0524(5) Uani 1 1 d . . . . .
C40 C 0.7303(2) 0.28064(8) 0.48245(10) 0.0286(4) Uani 1 1 d . . . . .
C41 C 0.4650(2) 0.33125(8) 0.49098(10) 0.0291(4) Uani 1 1 d . . . . .
C42 C 0.5014(3) 0.18722(10) 0.79642(11) 0.0423(6) Uani 1 1 d . . . . .
C43 C 0.5380(2) 0.34511(8) 0.60250(10) 0.0311(4) Uani 1 1 d . . . . .
C44 C 0.1955(2) 0.11148(10) 0.54532(12) 0.0388(5) Uani 1 1 d . . . . .
C45 C 0.2555(2) 0.07491(9) 0.59620(11) 0.0371(5) Uani 1 1 d . . . . .
C46 C 0.6003(2) 0.27151(8) 0.42598(10) 0.0289(4) Uani 1 1 d . . . . .
C47 C 0.3791(3) 0.04560(8) 0.59487(11) 0.0369(5) Uani 1 1 d . . . . .
C48 C 0.3259(2) 0.31622(9) 0.63393(12) 0.0364(5) Uani 1 1 d . . . . .
C49 C 0.8714(3) 0.51833(10) 0.40176(13) 0.0452(6) Uani 1 1 d . . . . .
C50 C 0.8504(2) 0.18894(9) 0.62843(11) 0.0343(5) Uani 1 1 d . . . . .
C51 C 0.7538(2) 0.17309(9) 0.49252(11) 0.0324(5) Uani 1 1 d . . . . .
C52 C 0.6527(2) 0.08932(8) 0.51393(11) 0.0353(5) Uani 1 1 d . . . . .
C53 C 0.1837(2) 0.20577(10) 0.45893(11) 0.0374(5) Uani 1 1 d . . . . .
C54 C 0.7888(2) 0.22611(9) 0.51575(10) 0.0303(4) Uani 1 1 d . . . . .
C55 C 0.7878(2) 0.25442(9) 0.70802(10) 0.0354(5) Uani 1 1 d . . . . .
C56 C 0.3677(3) 0.26547(10) 0.73927(11) 0.0405(5) Uani 1 1 d . . . . .
C57 C 0.8299(2) 0.23470(9) 0.58370(11) 0.0327(5) Uani 1 1 d . . . . .
C58 C 0.6751(2) 0.45625(9) 0.34663(10) 0.0320(4) Uani 1 1 d . . . . .
C59 C 0.6624(2) 0.05542(8) 0.62149(11) 0.0364(5) Uani 1 1 d . . . . .
C60 C 0.6249(3) 0.15738(10) 0.79487(11) 0.0409(5) Uani 1 1 d . . . . .
C61 C 0.6616(3) 0.07588(9) 0.72934(11) 0.0391(5) Uani 1 1 d . . . . .
C62 C 0.4990(3) 0.56850(10) 0.18155(12) 0.0436(6) Uani 1 1 d . . . . .
H1 H 0.4492 0.6033 0.1654 0.052 Uiso 1 1 calc R U . . .
H2 H 0.5913 0.5796 0.2035 0.052 Uiso 1 1 calc R U . . .
C63 C 0.1402(2) 0.16528(10) 0.56149(12) 0.0378(5) Uani 1 1 d . . . . .
C64 C 0.3523(2) 0.15372(9) 0.41453(10) 0.0361(5) Uani 1 1 d . . . . .
C65 C 0.2609(3) 0.22965(10) 0.71664(12) 0.0419(6) Uani 1 1 d . . . . .
O4 O 0.8878(2) 0.54665(9) 0.44952(10) 0.0644(6) Uani 1 1 d . . . . .
C67 C 0.6017(3) 0.27340(10) 0.76180(11) 0.0403(5) Uani 1 1 d . . . . .
C68 C 0.7195(3) 0.24483(10) 0.76011(10) 0.0397(5) Uani 1 1 d . . . . .
C69 C 0.7728(2) 0.10560(10) 0.71114(11) 0.0387(5) Uani 1 1 d . . . . .
C70 C 0.5470(3) 0.31282(9) 0.71089(10) 0.0366(5) Uani 1 1 d . . . . .
C71 C 0.8059(2) 0.15933(10) 0.73420(11) 0.0372(5) Uani 1 1 d . . . . .
C72 C 0.2452(2) 0.25828(9) 0.44543(11) 0.0342(5) Uani 1 1 d . . . . .
C73 C 0.5927(3) 0.04525(9) 0.67340(11) 0.0372(5) Uani 1 1 d . . . . .
C74 C 0.1853(2) 0.23463(10) 0.65129(12) 0.0403(5) Uani 1 1 d . . . . .
C75 C 0.7942(2) 0.46312(9) 0.39316(10) 0.0349(5) Uani 1 1 d . . . . .
C76 C 0.2125(2) 0.27858(9) 0.61015(12) 0.0380(5) Uani 1 1 d . . . . .
C77 C 0.3779(3) 0.06647(9) 0.70316(11) 0.0370(5) Uani 1 1 d . . . . .
C78 C 0.7313(3) 0.18546(10) 0.77702(11) 0.0399(5) Uani 1 1 d . . . . .
C79 C 0.2363(2) 0.15494(10) 0.44374(11) 0.0383(5) Uani 1 1 d . . . . .
C80 C 0.1499(2) 0.17872(10) 0.62698(13) 0.0411(5) Uani 1 1 d . . . . .
C81 C 0.2457(2) 0.10796(9) 0.48817(11) 0.0376(5) Uani 1 1 d . . . . .
C82 C 0.8497(2) 0.41742(9) 0.43072(10) 0.0343(5) Uani 1 1 d . . . . .
H54 H 0.9283 0.4224 0.4636 0.041 Uiso 1 1 calc R U . . .
C83 C 0.4298(2) 0.54083(9) 0.23032(11) 0.0378(5) Uani 1 1 d . . . . .
H3 H 0.4176 0.5690 0.2630 0.045 Uiso 1 1 calc R U . . .
H4 H 0.3394 0.5275 0.2082 0.045 Uiso 1 1 calc R U . . .
C84 C 0.2713(3) 0.17039(10) 0.73356(12) 0.0416(6) Uani 1 1 d . . . . .
C85 C 0.3894(3) 0.14972(10) 0.77252(11) 0.0407(5) Uani 1 1 d . . . . .
C86 C 0.5889(3) 0.10118(10) 0.76995(11) 0.0399(5) Uani 1 1 d . . . . .
C87 C 0.5077(3) 0.53113(10) 0.12467(13) 0.0459(6) Uani 1 1 d . . . . .
H5 H 0.4156 0.5237 0.0994 0.055 Uiso 1 1 calc R U . . .
H6 H 0.5482 0.4945 0.1407 0.055 Uiso 1 1 calc R U . . .
C88 C 0.5917(3) 0.55779(14) 0.08099(15) 0.0603(8) Uani 1 1 d . . . . .
H7 H 0.5511 0.5937 0.0644 0.090 Uiso 1 1 calc R U . . .
H8 H 0.5945 0.5324 0.0449 0.090 Uiso 1 1 calc R U . . .
H9 H 0.6835 0.5644 0.1056 0.090 Uiso 1 1 calc R U . . .
C92 C 0.3631(11) 0.5058(5) 0.4198(5) 0.056(2) Uani 0.5 1 d D . P A -1
H35 H 0.3789 0.5128 0.3760 0.067 Uiso 0.5 1 calc R U P A -1
H36 H 0.3213 0.5403 0.4331 0.067 Uiso 0.5 1 calc R U P A -1
C93 C 0.2587(10) 0.4574(3) 0.4147(5) 0.0516(19) Uani 0.5 1 d D . P A -1
H37 H 0.2977 0.4225 0.4019 0.077 Uiso 0.5 1 calc R U P A -1
H38 H 0.1777 0.4671 0.3824 0.077 Uiso 0.5 1 calc R U P A -1
H39 H 0.2346 0.4519 0.4566 0.077 Uiso 0.5 1 calc R U P A -1
C94 C 0.4978(7) 0.4986(3) 0.4642(3) 0.0643(17) Uani 0.5 1 d D . P A -1
H40 H 0.5013 0.4582 0.4759 0.077 Uiso 0.5 1 calc R U P A -1
H41 H 0.5633 0.5034 0.4361 0.077 Uiso 0.5 1 calc R U P A -1
C92A C 0.6707(12) 0.5019(5) 0.5629(5) 0.066(3) Uani 0.5 1 d D . P A -1
H42 H 0.6389 0.4772 0.5943 0.079 Uiso 0.5 1 calc R U P A -1
H43 H 0.7269 0.4787 0.5401 0.079 Uiso 0.5 1 calc R U P A -1
C93A C 0.7543(19) 0.5462(8) 0.5981(9) 0.160(9) Uani 0.5 1 d D . P A -1
H44 H 0.7807 0.5727 0.5675 0.241 Uiso 0.5 1 calc R U P A -1
H45 H 0.8353 0.5295 0.6250 0.241 Uiso 0.5 1 calc R U P A -1
H46 H 0.7034 0.5664 0.6255 0.241 Uiso 0.5 1 calc R U P A -1
C94A C 0.5507(7) 0.5229(2) 0.5148(3) 0.0522(14) Uani 0.5 1 d D . P A -1
H47 H 0.4781 0.5282 0.5390 0.063 Uiso 0.5 1 calc R U P A -1
H48 H 0.5750 0.5610 0.5021 0.063 Uiso 0.5 1 calc R U P A -1
C95A C 1.0149(4) 0.57644(14) 0.35167(18) 0.0383(8) Uani 0.740(6) 1 d D . P B 1
H17 H 1.0946 0.5729 0.3876 0.046 Uiso 0.740(6) 1 calc R U P B 1
H18 H 0.9665 0.6115 0.3580 0.046 Uiso 0.740(6) 1 calc R U P B 1
C96A C 1.0602(4) 0.57881(17) 0.2871(2) 0.0357(9) Uani 0.740(6) 1 d D . P B 1
H19 H 1.1048 0.5428 0.2806 0.043 Uiso 0.740(6) 1 calc R U P B 1
H20 H 1.1274 0.6094 0.2889 0.043 Uiso 0.740(6) 1 calc R U P B 1
C97A C 0.9429(5) 0.58910(16) 0.22947(19) 0.0381(9) Uani 0.740(6) 1 d D . P B 1
H21 H 0.9768 0.5860 0.1892 0.046 Uiso 0.740(6) 1 calc R U P B 1
H22 H 0.8741 0.5594 0.2287 0.046 Uiso 0.740(6) 1 calc R U P B 1
C98A C 0.8778(4) 0.64579(14) 0.23147(18) 0.0516(10) Uani 0.740(6) 1 d D . P B 1
H23 H 0.8361 0.6477 0.2690 0.077 Uiso 0.740(6) 1 calc R U P B 1
H24 H 0.8087 0.6512 0.1921 0.077 Uiso 0.740(6) 1 calc R U P B 1
H25 H 0.9463 0.6754 0.2346 0.077 Uiso 0.740(6) 1 calc R U P B 1
C95B C 0.9646(14) 0.5919(5) 0.3747(8) 0.067(4) Uani 0.260(6) 1 d D . P B 2
H26 H 0.8994 0.6085 0.3981 0.080 Uiso 0.260(6) 1 calc R U P B 2
H27 H 1.0575 0.5954 0.4006 0.080 Uiso 0.260(6) 1 calc R U P B 2
C96B C 0.9499(18) 0.6147(6) 0.3078(9) 0.096(7) Uani 0.260(6) 1 d D . P B 2
H28 H 0.8528 0.6146 0.2873 0.116 Uiso 0.260(6) 1 calc R U P B 2
H29 H 0.9796 0.6546 0.3113 0.116 Uiso 0.260(6) 1 calc R U P B 2
C97B C 1.020(5) 0.5868(16) 0.2659(18) 0.27(4) Uani 0.260(6) 1 d D . P B 2
H30 H 1.0925 0.5666 0.2961 0.320 Uiso 0.260(6) 1 calc R U P B 2
H31 H 0.9560 0.5571 0.2463 0.320 Uiso 0.260(6) 1 calc R U P B 2
C98B C 1.0762(17) 0.5999(7) 0.2208(8) 0.094(6) Uani 0.260(6) 1 d D . P B 2
H32 H 1.0131 0.5942 0.1795 0.142 Uiso 0.260(6) 1 calc R U P B 2
H33 H 1.1560 0.5762 0.2225 0.142 Uiso 0.260(6) 1 calc R U P B 2
H34 H 1.1035 0.6396 0.2250 0.142 Uiso 0.260(6) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C36 1.342(3) . ?
O1 C83 1.463(3) . ?
C2 C7 1.371(3) . ?
C2 C43 1.449(3) . ?
C2 C41 1.463(3) . ?
C3 C21 1.504(3) . ?
C3 C46 1.552(3) . ?
C3 H49 0.9900 . ?
C3 H50 0.9900 . ?
C4 C37 1.378(3) . ?
C4 C15 1.419(3) . ?
C4 C46 1.535(3) . ?
C5 C24 1.418(3) . ?
C5 C57 1.429(3) . ?
C5 C7 1.432(3) . ?
C6 C82 1.391(3) . ?
C6 C21 1.394(3) . ?
C6 C29 1.501(3) . ?
C7 C40 1.532(3) . ?
C8 C41 1.368(3) . ?
C8 C22 1.438(3) . ?
C8 C46 1.531(3) . ?
C9 C34 1.410(3) . ?
C9 C10 1.417(3) . ?
C9 C50 1.454(3) . ?
C10 C59 1.435(3) . ?
C10 C69 1.439(3) . ?
O2 C36 1.207(3) . ?
C12 C48 1.422(3) . ?
C12 C43 1.424(3) . ?
C12 C13 1.437(3) . ?
C13 C27 1.389(3) . ?
C13 C41 1.445(3) . ?
C14 C21 1.387(3) . ?
C14 C58 1.396(3) . ?
C14 H51 0.9500 . ?
C15 C64 1.404(3) . ?
C15 C22 1.448(3) . ?
C16 C42 1.394(3) . ?
C16 C56 1.448(4) . ?
C16 C67 1.448(3) . ?
C17 C73 1.372(3) . ?
C17 C47 1.446(3) . ?
C17 C77 1.449(3) . ?
C18 C63 1.426(3) . ?
C18 C28 1.433(3) . ?
C18 C53 1.448(3) . ?
C19 C35 1.374(3) . ?
C19 C64 1.430(3) . ?
C19 C20 1.455(3) . ?
C20 C31 1.415(3) . ?
C20 C81 1.434(3) . ?
C22 C72 1.394(3) . ?
C23 C50 1.409(3) . ?
C23 C55 1.427(3) . ?
C23 C71 1.447(3) . ?
C24 C55 1.416(3) . ?
C24 C38 1.459(3) . ?
C25 C59 1.410(3) . ?
C25 C52 1.430(3) . ?
C25 C31 1.457(3) . ?
C26 C32 1.381(3) . ?
C26 C77 1.444(3) . ?
C26 C45 1.454(3) . ?
C27 C72 1.430(3) . ?
C27 C28 1.447(3) . ?
C28 C76 1.418(3) . ?
C29 C40 1.566(3) . ?
C29 H52 0.9900 . ?
C29 H53 0.9900 . ?
C30 C48 1.411(4) . ?
C30 C70 1.430(4) . ?
C30 C56 1.449(3) . ?
C31 C47 1.413(3) . ?
C32 C84 1.437(4) . ?
C32 C80 1.451(3) . ?
C33 C77 1.389(3) . ?
C33 C86 1.441(4) . ?
C33 C85 1.447(3) . ?
C34 C52 1.418(3) . ?
C34 C51 1.455(3) . ?
C35 C52 1.446(3) . ?
C35 C37 1.446(3) . ?
C36 C58 1.492(3) . ?
C37 C51 1.454(3) . ?
C38 C43 1.415(3) . ?
C38 C70 1.420(3) . ?
O3 C49 1.331(3) . ?
O3 C95A 1.454(3) . ?
O3 C95B 1.614(12) . ?
C40 C54 1.532(3) . ?
C40 C46 1.599(3) . ?
C42 C60 1.445(4) . ?
C42 C85 1.448(4) . ?
C44 C81 1.414(3) . ?
C44 C45 1.419(3) . ?
C44 C63 1.463(3) . ?
C45 C47 1.440(3) . ?
C48 C76 1.460(3) . ?
C49 O4 1.198(3) . ?
C49 C75 1.517(3) . ?
C50 C57 1.428(3) . ?
C51 C54 1.370(3) . ?
C53 C79 1.384(3) . ?
C53 C72 1.449(3) . ?
C54 C57 1.429(3) . ?
C55 C68 1.442(3) . ?
C56 C65 1.381(4) . ?
C58 C75 1.400(3) . ?
C59 C73 1.450(3) . ?
C60 C78 1.388(3) . ?
C60 C86 1.452(3) . ?
C61 C86 1.384(4) . ?
C61 C73 1.441(3) . ?
C61 C69 1.451(3) . ?
C62 C87 1.516(4) . ?
C62 C83 1.517(3) . ?
C62 H1 0.9900 . ?
C62 H2 0.9900 . ?
C63 C80 1.410(4) . ?
C64 C79 1.441(3) . ?
C65 C74 1.442(4) . ?
C65 C84 1.449(3) . ?
C67 C68 1.381(4) . ?
C67 C70 1.448(3) . ?
C68 C78 1.452(3) . ?
C69 C71 1.381(3) . ?
C71 C78 1.440(4) . ?
C74 C76 1.424(3) . ?
C74 C80 1.441(3) . ?
C75 C82 1.392(3) . ?
C79 C81 1.450(3) . ?
C82 H54 0.9500 . ?
C83 H3 0.9900 . ?
C83 H4 0.9900 . ?
C84 C85 1.393(4) . ?
C87 C88 1.523(4) . ?
C87 H5 0.9900 . ?
C87 H6 0.9900 . ?
C88 H7 0.9800 . ?
C88 H8 0.9800 . ?
C88 H9 0.9800 . ?
C92 C94 1.497(12) . ?
C92 C93 1.551(13) . ?
C92 H35 0.9900 . ?
C92 H36 0.9900 . ?
C93 H37 0.9800 . ?
C93 H38 0.9800 . ?
C93 H39 0.9800 . ?
C94 C94A 1.237(7) . ?
C94 H40 0.9900 . ?
C94 H41 0.9900 . ?
C92A C93A 1.45(2) . ?
C92A C94A 1.500(13) . ?
C92A H42 0.9900 . ?
C92A H43 0.9900 . ?
C93A H44 0.9800 . ?
C93A H45 0.9800 . ?
C93A H46 0.9800 . ?
C94A H47 0.9900 . ?
C94A H48 0.9900 . ?
C95A C96A 1.535(6) . ?
C95A H17 0.9900 . ?
C95A H18 0.9900 . ?
C96A C97A 1.536(7) . ?
C96A H19 0.9900 . ?
C96A H20 0.9900 . ?
C97A C98A 1.503(5) . ?
C97A H21 0.9900 . ?
C97A H22 0.9900 . ?
C98A H23 0.9800 . ?
C98A H24 0.9800 . ?
C98A H25 0.9800 . ?
C95B C96B 1.50(2) . ?
C95B H26 0.9900 . ?
C95B H27 0.9900 . ?
C96B C97B 1.42(3) . ?
C96B H28 0.9900 . ?
C96B H29 0.9900 . ?
C97B C98B 1.25(3) . ?
C97B H30 0.9900 . ?
C97B H31 0.9900 . ?
C98B H32 0.9800 . ?
C98B H33 0.9800 . ?
C98B H34 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C36 O1 C83 115.21(16) . . ?
C7 C2 C43 120.23(19) . . ?
C7 C2 C41 120.14(18) . . ?
C43 C2 C41 107.61(18) . . ?
C21 C3 C46 111.44(17) . . ?
C21 C3 H49 109.3 . . ?
C46 C3 H49 109.3 . . ?
C21 C3 H50 109.3 . . ?
C46 C3 H50 109.3 . . ?
H49 C3 H50 108.0 . . ?
C37 C4 C15 119.06(19) . . ?
C37 C4 C46 123.9(2) . . ?
C15 C4 C46 111.10(18) . . ?
C24 C5 C57 121.24(19) . . ?
C24 C5 C7 122.7(2) . . ?
C57 C5 C7 108.00(18) . . ?
C82 C6 C21 120.01(19) . . ?
C82 C6 C29 124.1(2) . . ?
C21 C6 C29 115.92(19) . . ?
C2 C7 C5 118.82(19) . . ?
C2 C7 C40 124.52(19) . . ?
C5 C7 C40 110.60(18) . . ?
C41 C8 C22 119.1(2) . . ?
C41 C8 C46 124.68(19) . . ?
C22 C8 C46 110.38(18) . . ?
C34 C9 C10 116.5(2) . . ?
C34 C9 C50 118.40(19) . . ?
C10 C9 C50 118.2(2) . . ?
C9 C10 C59 120.9(2) . . ?
C9 C10 C69 121.7(2) . . ?
C59 C10 C69 107.8(2) . . ?
C48 C12 C43 121.2(2) . . ?
C48 C12 C13 121.3(2) . . ?
C43 C12 C13 108.61(19) . . ?
C27 C13 C12 120.4(2) . . ?
C27 C13 C41 120.5(2) . . ?
C12 C13 C41 108.48(19) . . ?
C21 C14 C58 120.2(2) . . ?
C21 C14 H51 119.9 . . ?
C58 C14 H51 119.9 . . ?
C64 C15 C4 121.4(2) . . ?
C64 C15 C22 119.8(2) . . ?
C4 C15 C22 107.99(18) . . ?
C42 C16 C56 120.1(2) . . ?
C42 C16 C67 120.1(2) . . ?
C56 C16 C67 107.0(2) . . ?
C73 C17 C47 119.9(2) . . ?
C73 C17 C77 120.3(2) . . ?
C47 C17 C77 108.8(2) . . ?
C63 C18 C28 121.2(2) . . ?
C63 C18 C53 121.1(2) . . ?
C28 C18 C53 107.7(2) . . ?
C35 C19 C64 119.5(2) . . ?
C35 C19 C20 119.6(2) . . ?
C64 C19 C20 108.3(2) . . ?
C31 C20 C81 121.7(2) . . ?
C31 C20 C19 121.1(2) . . ?
C81 C20 C19 108.0(2) . . ?
C14 C21 C6 120.05(19) . . ?
C14 C21 C3 124.1(2) . . ?
C6 C21 C3 115.80(18) . . ?
C72 C22 C8 121.3(2) . . ?
C72 C22 C15 119.9(2) . . ?
C8 C22 C15 107.88(19) . . ?
C50 C23 C55 121.54(19) . . ?
C50 C23 C71 120.8(2) . . ?
C55 C23 C71 107.8(2) . . ?
C55 C24 C5 116.4(2) . . ?
C55 C24 C38 119.0(2) . . ?
C5 C24 C38 118.05(19) . . ?
C59 C25 C52 115.6(2) . . ?
C59 C25 C31 119.3(2) . . ?
C52 C25 C31 118.6(2) . . ?
C32 C26 C77 120.0(2) . . ?
C32 C26 C45 119.7(2) . . ?
C77 C26 C45 108.7(2) . . ?
C13 C27 C72 119.5(2) . . ?
C13 C27 C28 119.3(2) . . ?
C72 C27 C28 108.9(2) . . ?
C76 C28 C18 121.7(2) . . ?
C76 C28 C27 121.2(2) . . ?
C18 C28 C27 107.9(2) . . ?
C6 C29 C40 111.35(17) . . ?
C6 C29 H52 109.4 . . ?
C40 C29 H52 109.4 . . ?
C6 C29 H53 109.4 . . ?
C40 C29 H53 109.4 . . ?
H52 C29 H53 108.0 . . ?
C48 C30 C70 121.7(2) . . ?
C48 C30 C56 121.5(2) . . ?
C70 C30 C56 107.6(2) . . ?
C47 C31 C20 116.0(2) . . ?
C47 C31 C25 118.4(2) . . ?
C20 C31 C25 119.1(2) . . ?
C26 C32 C84 120.0(2) . . ?
C26 C32 C80 119.6(2) . . ?
C84 C32 C80 108.5(2) . . ?
C77 C33 C86 119.7(2) . . ?
C77 C33 C85 119.6(2) . . ?
C86 C33 C85 108.2(2) . . ?
C9 C34 C52 121.4(2) . . ?
C9 C34 C51 121.7(2) . . ?
C52 C34 C51 108.0(2) . . ?
C19 C35 C52 120.6(2) . . ?
C19 C35 C37 120.8(2) . . ?
C52 C35 C37 108.1(2) . . ?
O2 C36 O1 123.9(2) . . ?
O2 C36 C58 123.6(2) . . ?
O1 C36 C58 112.48(18) . . ?
C4 C37 C35 120.0(2) . . ?
C4 C37 C51 120.63(19) . . ?
C35 C37 C51 107.16(19) . . ?
C43 C38 C70 116.4(2) . . ?
C43 C38 C24 118.06(19) . . ?
C70 C38 C24 118.4(2) . . ?
C49 O3 C95A 119.7(2) . . ?
C49 O3 C95B 91.6(6) . . ?
C7 C40 C54 98.81(16) . . ?
C7 C40 C29 109.12(17) . . ?
C54 C40 C29 108.92(17) . . ?
C7 C40 C46 114.07(17) . . ?
C54 C40 C46 114.15(17) . . ?
C29 C40 C46 111.06(16) . . ?
C8 C41 C13 120.27(19) . . ?
C8 C41 C2 120.32(19) . . ?
C13 C41 C2 106.98(18) . . ?
C16 C42 C60 119.7(2) . . ?
C16 C42 C85 119.5(2) . . ?
C60 C42 C85 108.1(2) . . ?
C38 C43 C12 121.5(2) . . ?
C38 C43 C2 121.5(2) . . ?
C12 C43 C2 108.30(19) . . ?
C81 C44 C45 116.3(2) . . ?
C81 C44 C63 118.6(2) . . ?
C45 C44 C63 118.6(2) . . ?
C44 C45 C47 121.1(2) . . ?
C44 C45 C26 121.4(2) . . ?
C47 C45 C26 107.7(2) . . ?
C8 C46 C4 98.79(16) . . ?
C8 C46 C3 109.13(17) . . ?
C4 C46 C3 110.03(16) . . ?
C8 C46 C40 113.82(16) . . ?
C4 C46 C40 114.00(16) . . ?
C3 C46 C40 110.50(17) . . ?
C31 C47 C45 121.2(2) . . ?
C31 C47 C17 121.3(2) . . ?
C45 C47 C17 107.8(2) . . ?
C30 C48 C12 116.1(2) . . ?
C30 C48 C76 118.9(2) . . ?
C12 C48 C76 118.4(2) . . ?
O4 C49 O3 125.2(2) . . ?
O4 C49 C75 124.2(3) . . ?
O3 C49 C75 110.4(2) . . ?
C23 C50 C57 116.2(2) . . ?
C23 C50 C9 119.4(2) . . ?
C57 C50 C9 118.0(2) . . ?
C54 C51 C37 120.43(19) . . ?
C54 C51 C34 119.7(2) . . ?
C37 C51 C34 107.94(19) . . ?
C34 C52 C25 121.6(2) . . ?
C34 C52 C35 108.80(19) . . ?
C25 C52 C35 120.7(2) . . ?
C79 C53 C18 120.1(2) . . ?
C79 C53 C72 119.9(2) . . ?
C18 C53 C72 108.4(2) . . ?
C51 C54 C57 119.50(19) . . ?
C51 C54 C40 124.30(19) . . ?
C57 C54 C40 110.33(18) . . ?
C24 C55 C23 121.2(2) . . ?
C24 C55 C68 121.2(2) . . ?
C23 C55 C68 108.3(2) . . ?
C65 C56 C16 120.4(2) . . ?
C65 C56 C30 119.5(2) . . ?
C16 C56 C30 108.7(2) . . ?
C50 C57 C54 122.2(2) . . ?
C50 C57 C5 120.9(2) . . ?
C54 C57 C5 108.57(18) . . ?
C14 C58 C75 119.65(19) . . ?
C14 C58 C36 121.0(2) . . ?
C75 C58 C36 119.23(19) . . ?
C25 C59 C10 121.6(2) . . ?
C25 C59 C73 120.8(2) . . ?
C10 C59 C73 108.1(2) . . ?
C78 C60 C42 119.9(2) . . ?
C78 C60 C86 119.4(2) . . ?
C42 C60 C86 107.8(2) . . ?
C86 C61 C73 120.2(2) . . ?
C86 C61 C69 120.1(2) . . ?
C73 C61 C69 107.1(2) . . ?
C87 C62 C83 113.8(2) . . ?
C87 C62 H1 108.8 . . ?
C83 C62 H1 108.8 . . ?
C87 C62 H2 108.8 . . ?
C83 C62 H2 108.8 . . ?
H1 C62 H2 107.7 . . ?
C80 C63 C18 116.0(2) . . ?
C80 C63 C44 118.6(2) . . ?
C18 C63 C44 118.8(2) . . ?
C15 C64 C19 119.1(2) . . ?
C15 C64 C79 119.8(2) . . ?
C19 C64 C79 107.7(2) . . ?
C56 C65 C74 120.2(2) . . ?
C56 C65 C84 120.0(2) . . ?
C74 C65 C84 108.3(2) . . ?
C68 C67 C70 119.7(2) . . ?
C68 C67 C16 120.1(2) . . ?
C70 C67 C16 108.1(2) . . ?
C67 C68 C55 120.1(2) . . ?
C67 C68 C78 119.8(2) . . ?
C55 C68 C78 108.4(2) . . ?
C71 C69 C10 119.5(2) . . ?
C71 C69 C61 119.9(2) . . ?
C10 C69 C61 108.6(2) . . ?
C38 C70 C30 120.8(2) . . ?
C38 C70 C67 121.4(2) . . ?
C30 C70 C67 108.5(2) . . ?
C69 C71 C78 120.0(2) . . ?
C69 C71 C23 120.1(2) . . ?
C78 C71 C23 108.8(2) . . ?
C22 C72 C27 119.3(2) . . ?
C22 C72 C53 120.1(2) . . ?
C27 C72 C53 107.1(2) . . ?
C17 C73 C61 120.0(2) . . ?
C17 C73 C59 120.1(2) . . ?
C61 C73 C59 108.3(2) . . ?
C76 C74 C80 121.4(2) . . ?
C76 C74 C65 121.1(2) . . ?
C80 C74 C65 108.1(2) . . ?
C82 C75 C58 119.9(2) . . ?
C82 C75 C49 117.8(2) . . ?
C58 C75 C49 122.2(2) . . ?
C28 C76 C74 115.7(2) . . ?
C28 C76 C48 119.1(2) . . ?
C74 C76 C48 118.5(2) . . ?
C33 C77 C26 120.4(2) . . ?
C33 C77 C17 119.7(2) . . ?
C26 C77 C17 106.9(2) . . ?
C60 C78 C71 120.6(2) . . ?
C60 C78 C68 120.3(2) . . ?
C71 C78 C68 106.7(2) . . ?
C53 C79 C64 120.5(2) . . ?
C53 C79 C81 119.5(2) . . ?
C64 C79 C81 108.5(2) . . ?
C63 C80 C74 121.4(2) . . ?
C63 C80 C32 121.9(2) . . ?
C74 C80 C32 107.6(2) . . ?
C44 C81 C20 121.0(2) . . ?
C44 C81 C79 121.8(2) . . ?
C20 C81 C79 107.5(2) . . ?
C6 C82 C75 120.1(2) . . ?
C6 C82 H54 120.0 . . ?
C75 C82 H54 120.0 . . ?
O1 C83 C62 111.86(19) . . ?
O1 C83 H3 109.2 . . ?
C62 C83 H3 109.2 . . ?
O1 C83 H4 109.2 . . ?
C62 C83 H4 109.2 . . ?
H3 C83 H4 107.9 . . ?
C85 C84 C32 120.5(2) . . ?
C85 C84 C65 119.8(2) . . ?
C32 C84 C65 107.5(2) . . ?
C84 C85 C33 119.6(2) . . ?
C84 C85 C42 120.3(2) . . ?
C33 C85 C42 107.8(2) . . ?
C61 C86 C33 120.1(2) . . ?
C61 C86 C60 119.9(2) . . ?
C33 C86 C60 108.1(2) . . ?
C62 C87 C88 112.1(2) . . ?
C62 C87 H5 109.2 . . ?
C88 C87 H5 109.2 . . ?
C62 C87 H6 109.2 . . ?
C88 C87 H6 109.2 . . ?
H5 C87 H6 107.9 . . ?
C87 C88 H7 109.5 . . ?
C87 C88 H8 109.5 . . ?
H7 C88 H8 109.5 . . ?
C87 C88 H9 109.5 . . ?
H7 C88 H9 109.5 . . ?
H8 C88 H9 109.5 . . ?
C94 C92 C93 118.6(8) . . ?
C94 C92 H35 107.7 . . ?
C93 C92 H35 107.7 . . ?
C94 C92 H36 107.7 . . ?
C93 C92 H36 107.7 . . ?
H35 C92 H36 107.1 . . ?
C92 C93 H37 109.5 . . ?
C92 C93 H38 109.5 . . ?
H37 C93 H38 109.5 . . ?
C92 C93 H39 109.5 . . ?
H37 C93 H39 109.5 . . ?
H38 C93 H39 109.5 . . ?
C94A C94 C92 131.7(7) . . ?
C94A C94 H40 104.3 . . ?
C92 C94 H40 104.3 . . ?
C94A C94 H41 104.3 . . ?
C92 C94 H41 104.3 . . ?
H40 C94 H41 105.6 . . ?
C93A C92A C94A 114.3(11) . . ?
C93A C92A H42 108.7 . . ?
C94A C92A H42 108.7 . . ?
C93A C92A H43 108.7 . . ?
C94A C92A H43 108.7 . . ?
H42 C92A H43 107.6 . . ?
C92A C93A H44 109.5 . . ?
C92A C93A H45 109.5 . . ?
H44 C93A H45 109.5 . . ?
C92A C93A H46 109.5 . . ?
H44 C93A H46 109.5 . . ?
H45 C93A H46 109.5 . . ?
C94 C94A C92A 125.4(7) . . ?
C94 C94A H47 106.0 . . ?
C92A C94A H47 106.0 . . ?
C94 C94A H48 106.0 . . ?
C92A C94A H48 106.0 . . ?
H47 C94A H48 106.3 . . ?
O3 C95A C96A 108.9(3) . . ?
O3 C95A H17 109.9 . . ?
C96A C95A H17 109.9 . . ?
O3 C95A H18 109.9 . . ?
C96A C95A H18 109.9 . . ?
H17 C95A H18 108.3 . . ?
C95A C96A C97A 112.9(4) . . ?
C95A C96A H19 109.0 . . ?
C97A C96A H19 109.0 . . ?
C95A C96A H20 109.0 . . ?
C97A C96A H20 109.0 . . ?
H19 C96A H20 107.8 . . ?
C98A C97A C96A 113.0(4) . . ?
C98A C97A H21 109.0 . . ?
C96A C97A H21 109.0 . . ?
C98A C97A H22 109.0 . . ?
C96A C97A H22 109.0 . . ?
H21 C97A H22 107.8 . . ?
C97A C98A H23 109.5 . . ?
C97A C98A H24 109.5 . . ?
H23 C98A H24 109.5 . . ?
C97A C98A H25 109.5 . . ?
H23 C98A H25 109.5 . . ?
H24 C98A H25 109.5 . . ?
C96B C95B O3 94.4(10) . . ?
C96B C95B H26 112.8 . . ?
O3 C95B H26 112.8 . . ?
C96B C95B H27 112.8 . . ?
O3 C95B H27 112.8 . . ?
H26 C95B H27 110.3 . . ?
C97B C96B C95B 118(2) . . ?
C97B C96B H28 107.9 . . ?
C95B C96B H28 107.9 . . ?
C97B C96B H29 107.9 . . ?
C95B C96B H29 107.9 . . ?
H28 C96B H29 107.2 . . ?
C98B C97B C96B 137(3) . . ?
C98B C97B H30 102.8 . . ?
C96B C97B H30 102.8 . . ?
C98B C97B H31 102.8 . . ?
C96B C97B H31 102.8 . . ?
H30 C97B H31 105.0 . . ?
C97B C98B H32 109.5 . . ?
C97B C98B H33 109.5 . . ?
H32 C98B H33 109.5 . . ?
C97B C98B H34 109.5 . . ?
H32 C98B H34 109.5 . . ?
H33 C98B H34 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C43 C2 C7 C5 1.3(3) . . . . ?
C41 C2 C7 C5 -136.7(2) . . . . ?
C43 C2 C7 C40 151.31(19) . . . . ?
C41 C2 C7 C40 13.3(3) . . . . ?
C24 C5 C7 C2 -7.1(3) . . . . ?
C57 C5 C7 C2 141.82(19) . . . . ?
C24 C5 C7 C40 -160.99(19) . . . . ?
C57 C5 C7 C40 -12.0(2) . . . . ?
C34 C9 C10 C59 -12.6(3) . . . . ?
C50 C9 C10 C59 137.9(2) . . . . ?
C34 C9 C10 C69 -154.6(2) . . . . ?
C50 C9 C10 C69 -4.1(3) . . . . ?
C48 C12 C13 C27 -3.8(3) . . . . ?
C43 C12 C13 C27 143.81(19) . . . . ?
C48 C12 C13 C41 -148.63(19) . . . . ?
C43 C12 C13 C41 -1.0(2) . . . . ?
C37 C4 C15 C64 -2.5(3) . . . . ?
C46 C4 C15 C64 -156.55(19) . . . . ?
C37 C4 C15 C22 141.62(19) . . . . ?
C46 C4 C15 C22 -12.4(2) . . . . ?
C35 C19 C20 C31 -5.6(3) . . . . ?
C64 C19 C20 C31 -147.3(2) . . . . ?
C35 C19 C20 C81 141.5(2) . . . . ?
C64 C19 C20 C81 -0.2(2) . . . . ?
C58 C14 C21 C6 3.1(3) . . . . ?
C58 C14 C21 C3 -176.7(2) . . . . ?
C82 C6 C21 C14 -2.8(3) . . . . ?
C29 C6 C21 C14 178.08(19) . . . . ?
C82 C6 C21 C3 176.94(19) . . . . ?
C29 C6 C21 C3 -2.2(3) . . . . ?
C46 C3 C21 C14 -126.4(2) . . . . ?
C46 C3 C21 C6 53.9(3) . . . . ?
C41 C8 C22 C72 2.3(3) . . . . ?
C46 C8 C22 C72 156.69(19) . . . . ?
C41 C8 C22 C15 -141.58(19) . . . . ?
C46 C8 C22 C15 12.8(2) . . . . ?
C64 C15 C22 C72 0.1(3) . . . . ?
C4 C15 C22 C72 -144.7(2) . . . . ?
C64 C15 C22 C8 144.6(2) . . . . ?
C4 C15 C22 C8 -0.3(2) . . . . ?
C57 C5 C24 C55 12.4(3) . . . . ?
C7 C5 C24 C55 157.4(2) . . . . ?
C57 C5 C24 C38 -138.9(2) . . . . ?
C7 C5 C24 C38 6.1(3) . . . . ?
C12 C13 C27 C72 -139.1(2) . . . . ?
C41 C13 C27 C72 1.5(3) . . . . ?
C12 C13 C27 C28 -0.9(3) . . . . ?
C41 C13 C27 C28 139.7(2) . . . . ?
C63 C18 C28 C76 -0.6(3) . . . . ?
C53 C18 C28 C76 -146.3(2) . . . . ?
C63 C18 C28 C27 146.4(2) . . . . ?
C53 C18 C28 C27 0.8(2) . . . . ?
C13 C27 C28 C76 5.1(3) . . . . ?
C72 C27 C28 C76 147.3(2) . . . . ?
C13 C27 C28 C18 -142.1(2) . . . . ?
C72 C27 C28 C18 0.0(2) . . . . ?
C82 C6 C29 C40 130.5(2) . . . . ?
C21 C6 C29 C40 -50.4(3) . . . . ?
C81 C20 C31 C47 13.3(3) . . . . ?
C19 C20 C31 C47 156.00(19) . . . . ?
C81 C20 C31 C25 -138.1(2) . . . . ?
C19 C20 C31 C25 4.6(3) . . . . ?
C59 C25 C31 C47 0.2(3) . . . . ?
C52 C25 C31 C47 -150.28(19) . . . . ?
C59 C25 C31 C20 150.90(19) . . . . ?
C52 C25 C31 C20 0.4(3) . . . . ?
C77 C26 C32 C84 0.2(3) . . . . ?
C45 C26 C32 C84 -138.8(2) . . . . ?
C77 C26 C32 C80 138.7(2) . . . . ?
C45 C26 C32 C80 -0.3(3) . . . . ?
C10 C9 C34 C52 12.8(3) . . . . ?
C50 C9 C34 C52 -137.6(2) . . . . ?
C10 C9 C34 C51 156.1(2) . . . . ?
C50 C9 C34 C51 5.7(3) . . . . ?
C64 C19 C35 C52 139.0(2) . . . . ?
C20 C19 C35 C52 1.5(3) . . . . ?
C64 C19 C35 C37 -1.7(3) . . . . ?
C20 C19 C35 C37 -139.1(2) . . . . ?
C83 O1 C36 O2 -3.9(4) . . . . ?
C83 O1 C36 C58 174.65(19) . . . . ?
C15 C4 C37 C35 0.6(3) . . . . ?
C46 C4 C37 C35 151.1(2) . . . . ?
C15 C4 C37 C51 -137.0(2) . . . . ?
C46 C4 C37 C51 13.5(3) . . . . ?
C19 C35 C37 C4 1.5(3) . . . . ?
C52 C35 C37 C4 -143.4(2) . . . . ?
C19 C35 C37 C51 144.1(2) . . . . ?
C52 C35 C37 C51 -0.8(2) . . . . ?
C55 C24 C38 C43 -149.9(2) . . . . ?
C5 C24 C38 C43 0.7(3) . . . . ?
C55 C24 C38 C70 -0.6(3) . . . . ?
C5 C24 C38 C70 149.9(2) . . . . ?
C2 C7 C40 C54 -134.0(2) . . . . ?
C5 C7 C40 C54 18.1(2) . . . . ?
C2 C7 C40 C29 112.4(2) . . . . ?
C5 C7 C40 C29 -95.54(19) . . . . ?
C2 C7 C40 C46 -12.5(3) . . . . ?
C5 C7 C40 C46 139.61(17) . . . . ?
C6 C29 C40 C7 -77.0(2) . . . . ?
C6 C29 C40 C54 176.17(18) . . . . ?
C6 C29 C40 C46 49.6(2) . . . . ?
C22 C8 C41 C13 -0.2(3) . . . . ?
C46 C8 C41 C13 -150.68(19) . . . . ?
C22 C8 C41 C2 137.0(2) . . . . ?
C46 C8 C41 C2 -13.5(3) . . . . ?
C27 C13 C41 C8 -1.7(3) . . . . ?
C12 C13 C41 C8 143.06(19) . . . . ?
C27 C13 C41 C2 -143.85(19) . . . . ?
C12 C13 C41 C2 0.9(2) . . . . ?
C7 C2 C41 C8 0.0(3) . . . . ?
C43 C2 C41 C8 -142.64(19) . . . . ?
C7 C2 C41 C13 142.15(18) . . . . ?
C43 C2 C41 C13 -0.5(2) . . . . ?
C56 C16 C42 C60 136.7(2) . . . . ?
C67 C16 C42 C60 0.0(3) . . . . ?
C56 C16 C42 C85 -0.5(3) . . . . ?
C67 C16 C42 C85 -137.2(2) . . . . ?
C70 C38 C43 C12 -12.2(3) . . . . ?
C24 C38 C43 C12 137.7(2) . . . . ?
C70 C38 C43 C2 -156.10(19) . . . . ?
C24 C38 C43 C2 -6.2(3) . . . . ?
C48 C12 C43 C38 0.2(3) . . . . ?
C13 C12 C43 C38 -147.42(19) . . . . ?
C48 C12 C43 C2 148.30(18) . . . . ?
C13 C12 C43 C2 0.6(2) . . . . ?
C7 C2 C43 C38 5.3(3) . . . . ?
C41 C2 C43 C38 147.97(19) . . . . ?
C7 C2 C43 C12 -142.70(19) . . . . ?
C41 C2 C43 C12 -0.1(2) . . . . ?
C81 C44 C45 C47 13.4(3) . . . . ?
C63 C44 C45 C47 -137.8(2) . . . . ?
C81 C44 C45 C26 155.0(2) . . . . ?
C63 C44 C45 C26 3.8(3) . . . . ?
C32 C26 C45 C44 -3.9(3) . . . . ?
C77 C26 C45 C44 -147.1(2) . . . . ?
C32 C26 C45 C47 142.2(2) . . . . ?
C77 C26 C45 C47 -1.0(2) . . . . ?
C41 C8 C46 C4 134.1(2) . . . . ?
C22 C8 C46 C4 -18.6(2) . . . . ?
C41 C8 C46 C3 -111.1(2) . . . . ?
C22 C8 C46 C3 96.27(19) . . . . ?
C41 C8 C46 C40 12.9(3) . . . . ?
C22 C8 C46 C40 -139.79(17) . . . . ?
C37 C4 C46 C8 -133.9(2) . . . . ?
C15 C4 C46 C8 18.6(2) . . . . ?
C37 C4 C46 C3 111.9(2) . . . . ?
C15 C4 C46 C3 -95.6(2) . . . . ?
C37 C4 C46 C40 -12.8(3) . . . . ?
C15 C4 C46 C40 139.68(18) . . . . ?
C21 C3 C46 C8 76.6(2) . . . . ?
C21 C3 C46 C4 -176.03(18) . . . . ?
C21 C3 C46 C40 -49.3(2) . . . . ?
C7 C40 C46 C8 -0.2(2) . . . . ?
C54 C40 C46 C8 112.38(19) . . . . ?
C29 C40 C46 C8 -124.02(18) . . . . ?
C7 C40 C46 C4 -112.51(19) . . . . ?
C54 C40 C46 C4 0.1(2) . . . . ?
C29 C40 C46 C4 123.69(18) . . . . ?
C7 C40 C46 C3 122.98(18) . . . . ?
C54 C40 C46 C3 -124.43(18) . . . . ?
C29 C40 C46 C3 -0.8(2) . . . . ?
C20 C31 C47 C45 -13.1(3) . . . . ?
C25 C31 C47 C45 138.5(2) . . . . ?
C20 C31 C47 C17 -155.14(19) . . . . ?
C25 C31 C47 C17 -3.5(3) . . . . ?
C44 C45 C47 C31 -0.2(3) . . . . ?
C26 C45 C47 C31 -146.4(2) . . . . ?
C44 C45 C47 C17 146.3(2) . . . . ?
C26 C45 C47 C17 0.1(2) . . . . ?
C73 C17 C47 C31 3.0(3) . . . . ?
C77 C17 C47 C31 147.27(19) . . . . ?
C73 C17 C47 C45 -143.4(2) . . . . ?
C77 C17 C47 C45 0.8(2) . . . . ?
C70 C30 C48 C12 -12.0(3) . . . . ?
C56 C30 C48 C12 -154.7(2) . . . . ?
C70 C30 C48 C76 138.9(2) . . . . ?
C56 C30 C48 C76 -3.8(3) . . . . ?
C43 C12 C48 C30 11.9(3) . . . . ?
C13 C12 C48 C30 155.49(19) . . . . ?
C43 C12 C48 C76 -139.3(2) . . . . ?
C13 C12 C48 C76 4.4(3) . . . . ?
C95A O3 C49 O4 0.1(4) . . . . ?
C95B O3 C49 O4 -16.1(6) . . . . ?
C95A O3 C49 C75 -174.8(2) . . . . ?
C95B O3 C49 C75 169.1(6) . . . . ?
C55 C23 C50 C57 13.1(3) . . . . ?
C71 C23 C50 C57 154.6(2) . . . . ?
C55 C23 C50 C9 -138.3(2) . . . . ?
C71 C23 C50 C9 3.2(3) . . . . ?
C34 C9 C50 C23 150.3(2) . . . . ?
C10 C9 C50 C23 0.4(3) . . . . ?
C34 C9 C50 C57 -0.5(3) . . . . ?
C10 C9 C50 C57 -150.5(2) . . . . ?
C4 C37 C51 C54 0.3(3) . . . . ?
C35 C37 C51 C54 -142.1(2) . . . . ?
C4 C37 C51 C34 142.8(2) . . . . ?
C35 C37 C51 C34 0.5(2) . . . . ?
C9 C34 C51 C54 -4.6(3) . . . . ?
C52 C34 C51 C54 143.0(2) . . . . ?
C9 C34 C51 C37 -147.5(2) . . . . ?
C52 C34 C51 C37 0.1(2) . . . . ?
C9 C34 C52 C25 -0.3(3) . . . . ?
C51 C34 C52 C25 -148.0(2) . . . . ?
C9 C34 C52 C35 147.1(2) . . . . ?
C51 C34 C52 C35 -0.6(2) . . . . ?
C59 C25 C52 C34 -12.4(3) . . . . ?
C31 C25 C52 C34 139.1(2) . . . . ?
C59 C25 C52 C35 -155.99(19) . . . . ?
C31 C25 C52 C35 -4.5(3) . . . . ?
C19 C35 C52 C34 -144.2(2) . . . . ?
C37 C35 C52 C34 0.9(2) . . . . ?
C19 C35 C52 C25 3.5(3) . . . . ?
C37 C35 C52 C25 148.58(19) . . . . ?
C63 C18 C53 C79 -3.8(3) . . . . ?
C28 C18 C53 C79 142.0(2) . . . . ?
C63 C18 C53 C72 -147.0(2) . . . . ?
C28 C18 C53 C72 -1.3(2) . . . . ?
C37 C51 C54 C57 136.5(2) . . . . ?
C34 C51 C54 C57 -1.8(3) . . . . ?
C37 C51 C54 C40 -13.9(3) . . . . ?
C34 C51 C54 C40 -152.1(2) . . . . ?
C7 C40 C54 C51 134.4(2) . . . . ?
C29 C40 C54 C51 -111.8(2) . . . . ?
C46 C40 C54 C51 12.9(3) . . . . ?
C7 C40 C54 C57 -18.3(2) . . . . ?
C29 C40 C54 C57 95.5(2) . . . . ?
C46 C40 C54 C57 -139.74(18) . . . . ?
C5 C24 C55 C23 -12.2(3) . . . . ?
C38 C24 C55 C23 138.8(2) . . . . ?
C5 C24 C55 C68 -155.1(2) . . . . ?
C38 C24 C55 C68 -4.1(3) . . . . ?
C50 C23 C55 C24 -0.6(3) . . . . ?
C71 C23 C55 C24 -146.5(2) . . . . ?
C50 C23 C55 C68 146.5(2) . . . . ?
C71 C23 C55 C68 0.6(2) . . . . ?
C42 C16 C56 C65 0.7(3) . . . . ?
C67 C16 C56 C65 142.3(2) . . . . ?
C42 C16 C56 C30 -142.5(2) . . . . ?
C67 C16 C56 C30 -0.9(2) . . . . ?
C48 C30 C56 C65 4.2(3) . . . . ?
C70 C30 C56 C65 -143.1(2) . . . . ?
C48 C30 C56 C16 147.7(2) . . . . ?
C70 C30 C56 C16 0.5(2) . . . . ?
C23 C50 C57 C54 -157.6(2) . . . . ?
C9 C50 C57 C54 -5.8(3) . . . . ?
C23 C50 C57 C5 -12.8(3) . . . . ?
C9 C50 C57 C5 139.0(2) . . . . ?
C51 C54 C57 C50 7.0(3) . . . . ?
C40 C54 C57 C50 161.2(2) . . . . ?
C51 C54 C57 C5 -141.5(2) . . . . ?
C40 C54 C57 C5 12.7(2) . . . . ?
C24 C5 C57 C50 0.1(3) . . . . ?
C7 C5 C57 C50 -149.4(2) . . . . ?
C24 C5 C57 C54 149.1(2) . . . . ?
C7 C5 C57 C54 -0.4(2) . . . . ?
C21 C14 C58 C75 -0.4(3) . . . . ?
C21 C14 C58 C36 -175.9(2) . . . . ?
O2 C36 C58 C14 164.8(2) . . . . ?
O1 C36 C58 C14 -13.8(3) . . . . ?
O2 C36 C58 C75 -10.8(4) . . . . ?
O1 C36 C58 C75 170.6(2) . . . . ?
C52 C25 C59 C10 12.6(3) . . . . ?
C31 C25 C59 C10 -138.7(2) . . . . ?
C52 C25 C59 C73 154.93(19) . . . . ?
C31 C25 C59 C73 3.6(3) . . . . ?
C9 C10 C59 C25 -0.2(3) . . . . ?
C69 C10 C59 C25 146.4(2) . . . . ?
C9 C10 C59 C73 -146.7(2) . . . . ?
C69 C10 C59 C73 -0.1(2) . . . . ?
C16 C42 C60 C78 -0.3(3) . . . . ?
C85 C42 C60 C78 141.2(2) . . . . ?
C16 C42 C60 C86 -141.6(2) . . . . ?
C85 C42 C60 C86 0.0(2) . . . . ?
C28 C18 C63 C80 13.4(3) . . . . ?
C53 C18 C63 C80 154.5(2) . . . . ?
C28 C18 C63 C44 -137.6(2) . . . . ?
C53 C18 C63 C44 3.5(3) . . . . ?
C81 C44 C63 C80 -150.1(2) . . . . ?
C45 C44 C63 C80 0.5(3) . . . . ?
C81 C44 C63 C18 0.2(3) . . . . ?
C45 C44 C63 C18 150.7(2) . . . . ?
C4 C15 C64 C19 2.4(3) . . . . ?
C22 C15 C64 C19 -137.7(2) . . . . ?
C4 C15 C64 C79 138.3(2) . . . . ?
C22 C15 C64 C79 -1.7(3) . . . . ?
C35 C19 C64 C15 -0.2(3) . . . . ?
C20 C19 C64 C15 141.5(2) . . . . ?
C35 C19 C64 C79 -140.9(2) . . . . ?
C20 C19 C64 C79 0.8(2) . . . . ?
C16 C56 C65 C74 -139.4(2) . . . . ?
C30 C56 C65 C74 -0.1(3) . . . . ?
C16 C56 C65 C84 -0.3(3) . . . . ?
C30 C56 C65 C84 139.0(2) . . . . ?
C42 C16 C67 C68 0.2(3) . . . . ?
C56 C16 C67 C68 -141.4(2) . . . . ?
C42 C16 C67 C70 142.6(2) . . . . ?
C56 C16 C67 C70 1.0(2) . . . . ?
C70 C67 C68 C55 0.2(3) . . . . ?
C16 C67 C68 C55 138.4(2) . . . . ?
C70 C67 C68 C78 -138.4(2) . . . . ?
C16 C67 C68 C78 -0.2(3) . . . . ?
C24 C55 C68 C67 4.3(3) . . . . ?
C23 C55 C68 C67 -142.8(2) . . . . ?
C24 C55 C68 C78 147.1(2) . . . . ?
C23 C55 C68 C78 0.0(3) . . . . ?
C9 C10 C69 C71 4.2(3) . . . . ?
C59 C10 C69 C71 -142.1(2) . . . . ?
C9 C10 C69 C61 146.9(2) . . . . ?
C59 C10 C69 C61 0.6(2) . . . . ?
C86 C61 C69 C71 -0.2(3) . . . . ?
C73 C61 C69 C71 141.7(2) . . . . ?
C86 C61 C69 C10 -142.8(2) . . . . ?
C73 C61 C69 C10 -0.9(2) . . . . ?
C43 C38 C70 C30 12.0(3) . . . . ?
C24 C38 C70 C30 -137.8(2) . . . . ?
C43 C38 C70 C67 154.9(2) . . . . ?
C24 C38 C70 C67 5.2(3) . . . . ?
C48 C30 C70 C38 0.1(3) . . . . ?
C56 C30 C70 C38 147.3(2) . . . . ?
C48 C30 C70 C67 -147.0(2) . . . . ?
C56 C30 C70 C67 0.2(2) . . . . ?
C68 C67 C70 C38 -5.0(3) . . . . ?
C16 C67 C70 C38 -147.7(2) . . . . ?
C68 C67 C70 C30 141.9(2) . . . . ?
C16 C67 C70 C30 -0.8(2) . . . . ?
C10 C69 C71 C78 139.5(2) . . . . ?
C61 C69 C71 C78 0.9(3) . . . . ?
C10 C69 C71 C23 -0.5(3) . . . . ?
C61 C69 C71 C23 -139.0(2) . . . . ?
C50 C23 C71 C69 -3.2(3) . . . . ?
C55 C23 C71 C69 142.9(2) . . . . ?
C50 C23 C71 C78 -147.2(2) . . . . ?
C55 C23 C71 C78 -1.0(3) . . . . ?
C8 C22 C72 C27 -2.5(3) . . . . ?
C15 C22 C72 C27 137.2(2) . . . . ?
C8 C22 C72 C53 -138.1(2) . . . . ?
C15 C22 C72 C53 1.6(3) . . . . ?
C13 C27 C72 C22 0.5(3) . . . . ?
C28 C27 C72 C22 -141.5(2) . . . . ?
C13 C27 C72 C53 141.2(2) . . . . ?
C28 C27 C72 C53 -0.8(2) . . . . ?
C79 C53 C72 C22 -1.7(3) . . . . ?
C18 C53 C72 C22 141.6(2) . . . . ?
C79 C53 C72 C27 -142.0(2) . . . . ?
C18 C53 C72 C27 1.3(2) . . . . ?
C47 C17 C73 C61 139.6(2) . . . . ?
C77 C17 C73 C61 -0.5(3) . . . . ?
C47 C17 C73 C59 0.8(3) . . . . ?
C77 C17 C73 C59 -139.3(2) . . . . ?
C86 C61 C73 C17 -0.4(3) . . . . ?
C69 C61 C73 C17 -142.3(2) . . . . ?
C86 C61 C73 C59 142.7(2) . . . . ?
C69 C61 C73 C59 0.8(2) . . . . ?
C25 C59 C73 C17 -4.2(3) . . . . ?
C10 C59 C73 C17 142.6(2) . . . . ?
C25 C59 C73 C61 -147.2(2) . . . . ?
C10 C59 C73 C61 -0.5(2) . . . . ?
C56 C65 C74 C76 -4.3(3) . . . . ?
C84 C65 C74 C76 -147.6(2) . . . . ?
C56 C65 C74 C80 142.6(2) . . . . ?
C84 C65 C74 C80 -0.8(3) . . . . ?
C14 C58 C75 C82 -2.6(3) . . . . ?
C36 C58 C75 C82 173.0(2) . . . . ?
C14 C58 C75 C49 173.5(2) . . . . ?
C36 C58 C75 C49 -10.9(3) . . . . ?
O4 C49 C75 C82 -67.7(3) . . . . ?
O3 C49 C75 C82 107.2(2) . . . . ?
O4 C49 C75 C58 116.1(3) . . . . ?
O3 C49 C75 C58 -68.9(3) . . . . ?
C18 C28 C76 C74 -12.5(3) . . . . ?
C27 C28 C76 C74 -155.3(2) . . . . ?
C18 C28 C76 C48 138.2(2) . . . . ?
C27 C28 C76 C48 -4.5(3) . . . . ?
C80 C74 C76 C28 13.0(3) . . . . ?
C65 C74 C76 C28 155.5(2) . . . . ?
C80 C74 C76 C48 -138.0(2) . . . . ?
C65 C74 C76 C48 4.6(3) . . . . ?
C30 C48 C76 C28 -150.5(2) . . . . ?
C12 C48 C76 C28 -0.2(3) . . . . ?
C30 C48 C76 C74 -0.6(3) . . . . ?
C12 C48 C76 C74 149.7(2) . . . . ?
C86 C33 C77 C26 -137.1(2) . . . . ?
C85 C33 C77 C26 0.3(3) . . . . ?
C86 C33 C77 C17 -0.8(3) . . . . ?
C85 C33 C77 C17 136.7(2) . . . . ?
C32 C26 C77 C33 -0.3(3) . . . . ?
C45 C26 C77 C33 142.7(2) . . . . ?
C32 C26 C77 C17 -141.6(2) . . . . ?
C45 C26 C77 C17 1.5(2) . . . . ?
C73 C17 C77 C33 1.1(3) . . . . ?
C47 C17 C77 C33 -142.9(2) . . . . ?
C73 C17 C77 C26 142.6(2) . . . . ?
C47 C17 C77 C26 -1.4(2) . . . . ?
C42 C60 C78 C71 -136.9(2) . . . . ?
C86 C60 C78 C71 -0.1(3) . . . . ?
C42 C60 C78 C68 0.3(3) . . . . ?
C86 C60 C78 C68 137.1(2) . . . . ?
C69 C71 C78 C60 -0.8(3) . . . . ?
C23 C71 C78 C60 143.2(2) . . . . ?
C69 C71 C78 C68 -143.0(2) . . . . ?
C23 C71 C78 C68 1.0(3) . . . . ?
C67 C68 C78 C60 0.0(3) . . . . ?
C55 C68 C78 C60 -143.0(2) . . . . ?
C67 C68 C78 C71 142.3(2) . . . . ?
C55 C68 C78 C71 -0.6(3) . . . . ?
C18 C53 C79 C64 -139.0(2) . . . . ?
C72 C53 C79 C64 0.0(3) . . . . ?
C18 C53 C79 C81 0.3(3) . . . . ?
C72 C53 C79 C81 139.3(2) . . . . ?
C15 C64 C79 C53 1.7(3) . . . . ?
C19 C64 C79 C53 142.1(2) . . . . ?
C15 C64 C79 C81 -141.6(2) . . . . ?
C19 C64 C79 C81 -1.2(2) . . . . ?
C18 C63 C80 C74 -12.9(3) . . . . ?
C44 C63 C80 C74 138.2(2) . . . . ?
C18 C63 C80 C32 -155.7(2) . . . . ?
C44 C63 C80 C32 -4.7(3) . . . . ?
C76 C74 C80 C63 -0.3(4) . . . . ?
C65 C74 C80 C63 -147.0(2) . . . . ?
C76 C74 C80 C32 147.2(2) . . . . ?
C65 C74 C80 C32 0.4(3) . . . . ?
C26 C32 C80 C63 4.6(3) . . . . ?
C84 C32 C80 C63 147.4(2) . . . . ?
C26 C32 C80 C74 -142.6(2) . . . . ?
C84 C32 C80 C74 0.1(3) . . . . ?
C45 C44 C81 C20 -13.2(3) . . . . ?
C63 C44 C81 C20 138.0(2) . . . . ?
C45 C44 C81 C79 -154.9(2) . . . . ?
C63 C44 C81 C79 -3.7(3) . . . . ?
C31 C20 C81 C44 -0.1(3) . . . . ?
C19 C20 C81 C44 -147.0(2) . . . . ?
C31 C20 C81 C79 146.4(2) . . . . ?
C19 C20 C81 C79 -0.6(2) . . . . ?
C53 C79 C81 C44 3.6(3) . . . . ?
C64 C79 C81 C44 147.2(2) . . . . ?
C53 C79 C81 C20 -142.6(2) . . . . ?
C64 C79 C81 C20 1.1(2) . . . . ?
C21 C6 C82 C75 -0.2(3) . . . . ?
C29 C6 C82 C75 178.9(2) . . . . ?
C58 C75 C82 C6 2.9(3) . . . . ?
C49 C75 C82 C6 -173.4(2) . . . . ?
C36 O1 C83 C62 82.2(2) . . . . ?
C87 C62 C83 O1 66.0(3) . . . . ?
C26 C32 C84 C85 -0.2(3) . . . . ?
C80 C32 C84 C85 -142.7(2) . . . . ?
C26 C32 C84 C65 142.0(2) . . . . ?
C80 C32 C84 C65 -0.6(3) . . . . ?
C56 C65 C84 C85 -0.2(3) . . . . ?
C74 C65 C84 C85 143.3(2) . . . . ?
C56 C65 C84 C32 -142.6(2) . . . . ?
C74 C65 C84 C32 0.8(3) . . . . ?
C32 C84 C85 C33 0.1(3) . . . . ?
C65 C84 C85 C33 -137.4(2) . . . . ?
C32 C84 C85 C42 137.9(2) . . . . ?
C65 C84 C85 C42 0.3(3) . . . . ?
C77 C33 C85 C84 -0.2(3) . . . . ?
C86 C33 C85 C84 141.6(2) . . . . ?
C77 C33 C85 C42 -142.6(2) . . . . ?
C86 C33 C85 C42 -0.8(2) . . . . ?
C16 C42 C85 C84 0.1(3) . . . . ?
C60 C42 C85 C84 -141.6(2) . . . . ?
C16 C42 C85 C33 142.2(2) . . . . ?
C60 C42 C85 C33 0.5(2) . . . . ?
C73 C61 C86 C33 0.7(3) . . . . ?
C69 C61 C86 C33 137.7(2) . . . . ?
C73 C61 C86 C60 -137.6(2) . . . . ?
C69 C61 C86 C60 -0.6(3) . . . . ?
C77 C33 C86 C61 -0.1(3) . . . . ?
C85 C33 C86 C61 -141.8(2) . . . . ?
C77 C33 C86 C60 142.6(2) . . . . ?
C85 C33 C86 C60 0.8(2) . . . . ?
C78 C60 C86 C61 0.7(3) . . . . ?
C42 C60 C86 C61 142.3(2) . . . . ?
C78 C60 C86 C33 -142.0(2) . . . . ?
C42 C60 C86 C33 -0.5(2) . . . . ?
C83 C62 C87 C88 -173.4(2) . . . . ?
C93 C92 C94 C94A -112.5(14) . . . . ?
C92 C94 C94A C92A 163.5(7) . . . . ?
C93A C92A C94A C94 149.9(14) . . . . ?
C49 O3 C95A C96A -178.1(3) . . . . ?
C95B O3 C95A C96A -146.5(12) . . . . ?
O3 C95A C96A C97A 64.3(4) . . . . ?
C95A C96A C97A C98A 64.8(4) . . . . ?
C49 O3 C95B C96B -148.5(9) . . . . ?
C95A O3 C95B C96B 58.5(11) . . . . ?
O3 C95B C96B C97B -52(2) . . . . ?
C95B C96B C97B C98B -147(5) . . . . ?

_refine_diff_density_max         0.578
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.051

_shelxl_version_number           2013-4

