# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1561552'
_audit_update_record             
;
2017-07-11 deposited with the CCDC.
2018-03-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C140.50 H113.50 Cl5.50 O1.50'
_chemical_formula_weight         2020.78

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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   15.3025(6)
_cell_length_b                   16.0955(6)
_cell_length_c                   22.2445(9)
_cell_angle_alpha                94.998(2)
_cell_angle_beta                 108.991(2)
_cell_angle_gamma                92.221(2)
_cell_volume                     5147.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9098
_cell_measurement_theta_min      3.062
_cell_measurement_theta_max      59.117

_exptl_crystal_description       'irregular block'
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_F_000             2124
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.444
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.845
_shelx_estimated_absorpt_T_min   0.495
_shelx_estimated_absorpt_T_max   0.930
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7357
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0925 before and 0.0521 after correction.
The Ratio of minimum to maximum transmission is 0.7357.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            64348
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.112
_diffrn_reflns_theta_max         59.291
_diffrn_reflns_theta_full        59.291
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             14785
_reflns_number_gt                11698
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'Bruker APEX3'
_computing_cell_refinement       'Bruker APEX3'
_computing_data_reduction        'SAINT V8.37A'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'USCF Chimera 1.10.12 and Ortep3'
_computing_publication_material  'WinGX CIF routines'
_refine_special_details          
;
During the refinement the structure of the target molecule was
established unambigously, but large residual electron density was 
still present. This electron density was located mainly in the voids
between the PAH molecules and could not be modeled. This is probably
due to the presence of disordered chlorobenzene molecules that
occupy that space, as other two solvente molecules could be modelled.
Therefore, the SQUEEZE routine included in PLATON was applied and a
density of 426 e- in an aproximately 1400 A3 volume was identified.
This density fits reasonably with the presence of 7 molecules
of chlorobenzene and possibly one extra molecule of methanol, solvents
used in the crystallization. This density was removed and the data
refined against the model.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1531P)²+14.7263P] 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         14785
_refine_ls_number_parameters     1108
_refine_ls_number_restraints     63
_refine_ls_R_factor_all          0.1171
_refine_ls_R_factor_gt           0.0996
_refine_ls_wR_factor_ref         0.3003
_refine_ls_wR_factor_gt          0.2829
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.012
_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 0.9619(3) 0.9197(2) 0.33441(19) 0.0254(9) Uani 1 1 d . . . . .
C2 C 0.9193(3) 0.8567(3) 0.27979(19) 0.0308(10) Uani 1 1 d . . . . .
C3 C 0.9273(3) 0.7691(3) 0.28169(19) 0.0268(9) Uani 1 1 d . . . . .
C4 C 0.9918(3) 0.7312(2) 0.33578(18) 0.0221(8) Uani 1 1 d . . . . .
C5 C 1.0233(2) 0.7651(2) 0.40150(18) 0.0207(8) Uani 1 1 d . . . . .
C6 C 0.9843(2) 0.8368(2) 0.42826(18) 0.0208(8) Uani 1 1 d . . . . .
C7 C 0.9479(3) 0.9048(2) 0.39474(18) 0.0226(9) Uani 1 1 d . . . . .
C8 C 0.8617(4) 0.8900(3) 0.2263(2) 0.0456(13) Uani 1 1 d . . . . .
H8 H 0.859697 0.948837 0.225959 0.055 Uiso 1 1 calc R U . . .
C9 C 0.8073(4) 0.8371(3) 0.1733(2) 0.0560(16) Uani 1 1 d . . . . .
H9 H 0.765010 0.859174 0.137768 0.067 Uiso 1 1 calc R U . . .
C10 C 0.8157(4) 0.7536(3) 0.1734(2) 0.0459(13) Uani 1 1 d . . . . .
H10 H 0.779164 0.717700 0.136954 0.055 Uiso 1 1 calc R U . . .
C11 C 0.8762(3) 0.7178(3) 0.2251(2) 0.0319(10) Uani 1 1 d . . . . .
C12 C 0.8997(3) 0.9635(2) 0.41837(19) 0.0274(9) Uani 1 1 d . . . . .
H12 H 0.875464 1.008458 0.394529 0.033 Uiso 1 1 calc R U . . .
C13 C 0.8870(3) 0.9565(3) 0.47641(19) 0.0290(10) Uani 1 1 d . . . . .
H13 H 0.846903 0.991287 0.490143 0.035 Uiso 1 1 calc R U . . .
C14 C 0.9333(3) 0.8983(3) 0.51375(19) 0.0260(9) Uani 1 1 d . . . . .
H14 H 0.928636 0.896446 0.555177 0.031 Uiso 1 1 calc R U . . .
C15 C 0.9874(3) 0.8414(2) 0.49314(18) 0.0210(8) Uani 1 1 d . . . . .
C16 C 1.0541(2) 0.7950(2) 0.53857(17) 0.0185(8) Uani 1 1 d . . . . .
C17 C 1.1130(2) 0.7463(2) 0.51494(17) 0.0188(8) Uani 1 1 d . . . . .
C18 C 1.0908(2) 0.7245(2) 0.44696(17) 0.0186(8) Uani 1 1 d . . . . .
C19 C 1.1328(2) 0.6550(2) 0.42795(17) 0.0174(8) Uani 1 1 d . . . . .
C20 C 1.0959(3) 0.6163(2) 0.36556(17) 0.0192(8) Uani 1 1 d . . . . .
C21 C 1.0220(3) 0.6521(2) 0.32036(18) 0.0200(8) Uani 1 1 d . . . . .
C22 C 0.9749(3) 0.6031(2) 0.25977(18) 0.0227(9) Uani 1 1 d . . . . .
C23 C 0.8949(3) 0.6300(3) 0.21683(18) 0.0269(9) Uani 1 1 d . . . . .
C24 C 0.8406(3) 0.5757(3) 0.1645(2) 0.0336(10) Uani 1 1 d . . . . .
H24 H 0.783691 0.593304 0.137883 0.040 Uiso 1 1 calc R U . . .
C25 C 0.8669(3) 0.4971(3) 0.14989(18) 0.0294(9) Uani 1 1 d . . . . .
C26 C 0.9509(3) 0.4741(2) 0.18947(18) 0.0263(9) Uani 1 1 d . . . . .
H26 H 0.972647 0.422327 0.178677 0.032 Uiso 1 1 calc R U . . .
C27 C 1.0048(3) 0.5241(2) 0.24452(18) 0.0213(8) Uani 1 1 d . . . . .
C28 C 1.1305(3) 0.5386(2) 0.34816(17) 0.0190(8) Uani 1 1 d . . . . .
C29 C 1.0888(3) 0.4950(2) 0.28761(17) 0.0201(8) Uani 1 1 d . . . . .
C30 C 1.1311(3) 0.4241(2) 0.27066(18) 0.0233(9) Uani 1 1 d . . . . .
H30 H 1.109346 0.398583 0.227823 0.028 Uiso 1 1 calc R U . . .
C31 C 1.2019(3) 0.3921(2) 0.31437(19) 0.0225(8) Uani 1 1 d . . . . .
H31 H 1.228874 0.344655 0.301286 0.027 Uiso 1 1 calc R U . . .
C32 C 1.2368(2) 0.4268(2) 0.37852(17) 0.0183(8) Uani 1 1 d . . . . .
C33 C 1.2058(2) 0.5052(2) 0.39357(18) 0.0185(8) Uani 1 1 d . . . . .
C34 C 1.2505(2) 0.5507(2) 0.45490(17) 0.0159(8) Uani 1 1 d . . . . .
C35 C 1.2124(2) 0.6229(2) 0.47327(17) 0.0175(8) Uani 1 1 d . . . . .
C36 C 1.2509(2) 0.6637(2) 0.53534(17) 0.0172(8) Uani 1 1 d . . . . .
C37 C 1.1891(2) 0.7129(2) 0.55893(17) 0.0176(8) Uani 1 1 d . . . . .
C38 C 1.1965(2) 0.7195(2) 0.62331(17) 0.0194(8) Uani 1 1 d . . . . .
H38 H 1.244737 0.692922 0.652165 0.023 Uiso 1 1 calc R U . . .
C39 C 1.1362(3) 0.7632(2) 0.64677(17) 0.0206(8) Uani 1 1 d . . . . .
C40 C 1.0666(3) 0.8028(2) 0.60370(18) 0.0216(8) Uani 1 1 d . . . . .
H40 H 1.026860 0.835863 0.619254 0.026 Uiso 1 1 calc R U . . .
C41 C 1.3428(2) 0.6462(2) 0.57322(17) 0.0176(8) Uani 1 1 d . . . . .
C42 C 1.3786(2) 0.5718(2) 0.55563(17) 0.0173(8) Uani 1 1 d . . . . .
C43 C 1.3306(2) 0.5217(2) 0.49750(17) 0.0167(8) Uani 1 1 d . . . . .
C44 C 1.3619(2) 0.4420(2) 0.48242(17) 0.0173(8) Uani 1 1 d . . . . .
C45 C 1.3085(2) 0.3895(2) 0.42683(18) 0.0185(8) Uani 1 1 d . . . . .
C46 C 1.3294(3) 0.3035(2) 0.42197(18) 0.0208(8) Uani 1 1 d . . . . .
C47 C 1.4157(3) 0.2845(2) 0.45985(18) 0.0221(8) Uani 1 1 d . . . . .
H47 H 1.436187 0.231420 0.450496 0.026 Uiso 1 1 calc R U . . .
C48 C 1.4754(2) 0.3377(2) 0.51116(18) 0.0178(8) Uani 1 1 d . . . . .
C49 C 1.4441(2) 0.4154(2) 0.52581(17) 0.0170(8) Uani 1 1 d . . . . .
C50 C 1.4938(2) 0.4657(2) 0.58449(17) 0.0156(8) Uani 1 1 d . . . . .
C51 C 1.4621(2) 0.5437(2) 0.59928(17) 0.0162(8) Uani 1 1 d . . . . .
C52 C 1.5100(2) 0.5923(2) 0.65790(17) 0.0166(8) Uani 1 1 d . . . . .
C53 C 1.4812(2) 0.6738(2) 0.67075(17) 0.0179(8) Uani 1 1 d . . . . .
C54 C 1.5347(3) 0.7263(2) 0.72606(18) 0.0207(8) Uani 1 1 d . . . . .
C55 C 1.5098(3) 0.8083(2) 0.73458(18) 0.0243(9) Uani 1 1 d . . . . .
H55 H 1.544450 0.843328 0.772081 0.029 Uiso 1 1 calc R U . . .
C56 C 1.4360(3) 0.8396(2) 0.68986(18) 0.0204(8) Uani 1 1 d . . . . .
C57 C 1.3835(2) 0.7870(2) 0.63670(18) 0.0193(8) Uani 1 1 d . . . . .
H57 H 1.333688 0.808507 0.605415 0.023 Uiso 1 1 calc R U . . .
C58 C 1.4016(2) 0.7032(2) 0.62763(17) 0.0175(8) Uani 1 1 d . . . . .
C59 C 1.6137(3) 0.6942(2) 0.77296(19) 0.0252(9) Uani 1 1 d . . . . .
C60 C 1.6372(3) 0.6118(2) 0.76170(18) 0.0214(8) Uani 1 1 d . . . . .
C61 C 1.5874(2) 0.5617(2) 0.70252(17) 0.0189(8) Uani 1 1 d . . . . .
C62 C 1.6177(2) 0.4822(2) 0.68819(18) 0.0180(8) Uani 1 1 d . . . . .
C63 C 1.5726(2) 0.4362(2) 0.62907(17) 0.0165(8) Uani 1 1 d . . . . .
C64 C 1.6053(2) 0.3570(2) 0.61380(18) 0.0180(8) Uani 1 1 d . . . . .
C65 C 1.5594(2) 0.3087(2) 0.55426(18) 0.0182(8) Uani 1 1 d . . . . .
C66 C 1.5927(3) 0.2315(2) 0.54110(18) 0.0211(8) Uani 1 1 d . . . . .
H66 H 1.563756 0.200230 0.500680 0.025 Uiso 1 1 calc R U . . .
C67 C 1.6665(3) 0.1996(2) 0.58542(18) 0.0205(8) Uani 1 1 d . . . . .
C68 C 1.7100(3) 0.2468(2) 0.64338(18) 0.0212(8) Uani 1 1 d . . . . .
H68 H 1.761017 0.225330 0.673695 0.025 Uiso 1 1 calc R U . . .
C69 C 1.6817(2) 0.3245(2) 0.65890(18) 0.0203(8) Uani 1 1 d . . . . .
C70 C 1.7240(3) 0.3702(2) 0.72199(18) 0.0212(8) Uani 1 1 d . . . . .
C71 C 1.6931(3) 0.4495(2) 0.73594(18) 0.0205(8) Uani 1 1 d . . . . .
C72 C 1.7363(3) 0.4939(2) 0.79653(18) 0.0212(8) Uani 1 1 d . . . . .
C73 C 1.7116(3) 0.5794(2) 0.80853(18) 0.0243(9) Uani 1 1 d . . . . .
C74 C 1.7620(3) 0.6318(3) 0.8634(2) 0.0317(10) Uani 1 1 d . . . . .
H74 H 1.812271 0.610338 0.894405 0.038 Uiso 1 1 calc R U . . .
C75 C 1.7415(3) 0.7142(3) 0.8745(2) 0.0352(11) Uani 1 1 d . . . . .
C76 C 1.6670(3) 0.7434(3) 0.8289(2) 0.0327(10) Uani 1 1 d . . . . .
H76 H 1.651456 0.799161 0.835984 0.039 Uiso 1 1 calc R U . . .
C77 C 1.8029(3) 0.4563(3) 0.84326(19) 0.0278(9) Uani 1 1 d . . . . .
H77 H 1.829794 0.485823 0.884598 0.033 Uiso 1 1 calc R U . . .
C78 C 1.8312(3) 0.3778(2) 0.83147(19) 0.0247(9) Uani 1 1 d . . . . .
C79 C 1.7923(3) 0.3373(2) 0.77009(19) 0.0258(9) Uani 1 1 d . . . . .
H79 H 1.813340 0.284566 0.760531 0.031 Uiso 1 1 calc R U . . .
C80 C 0.8034(3) 0.4393(3) 0.0925(2) 0.0352(10) Uani 1 1 d . . . . .
C81 C 0.7839(4) 0.4831(3) 0.0310(2) 0.0417(12) Uani 1 1 d . . . . .
H81A H 0.756283 0.535992 0.036362 0.063 Uiso 1 1 calc R U . . .
H81B H 0.741005 0.446934 -0.005029 0.063 Uiso 1 1 calc R U . . .
H81C H 0.842129 0.494268 0.022721 0.063 Uiso 1 1 calc R U . . .
C82 C 0.7106(3) 0.4187(3) 0.1036(2) 0.0498(13) Uani 1 1 d . . . . .
H82A H 0.722414 0.391099 0.142750 0.075 Uiso 1 1 calc R U . . .
H82B H 0.669917 0.381523 0.067184 0.075 Uiso 1 1 calc R U . . .
H82C H 0.680548 0.470577 0.107897 0.075 Uiso 1 1 calc R U . . .
C83 C 0.8459(4) 0.3574(3) 0.0825(2) 0.0427(12) Uani 1 1 d . . . . .
H83A H 0.904802 0.369199 0.075192 0.064 Uiso 1 1 calc R U . . .
H83B H 0.803378 0.322794 0.045234 0.064 Uiso 1 1 calc R U . . .
H83C H 0.856998 0.327493 0.120499 0.064 Uiso 1 1 calc R U . . .
C84 C 1.2623(3) 0.2247(2) 0.3875(2) 0.0267(9) Uani 1 1 d . . . . .
C85 C 1.1590(3) 0.2389(3) 0.3655(2) 0.0355(11) Uani 1 1 d . . . . .
H85A H 1.142143 0.264176 0.325082 0.053 Uiso 1 1 calc R U . . .
H85B H 1.145506 0.276363 0.397993 0.053 Uiso 1 1 calc R U . . .
H85C H 1.123074 0.185222 0.359236 0.053 Uiso 1 1 calc R U . . .
C86 C 1.2885(3) 0.1831(3) 0.3322(2) 0.0376(11) Uani 1 1 d . . . . .
H86A H 1.247874 0.132379 0.313514 0.056 Uiso 1 1 calc R U . . .
H86B H 1.353045 0.168433 0.347909 0.056 Uiso 1 1 calc R U . . .
H86C H 1.281585 0.221833 0.299521 0.056 Uiso 1 1 calc R U . . .
C87 C 1.2715(3) 0.1622(2) 0.4376(2) 0.0332(10) Uani 1 1 d . . . . .
H87A H 1.257911 0.189239 0.474464 0.050 Uiso 1 1 calc R U . . .
H87B H 1.334858 0.144232 0.451614 0.050 Uiso 1 1 calc R U . . .
H87C H 1.227743 0.113476 0.418652 0.050 Uiso 1 1 calc R U . . .
C88 C 1.1430(3) 0.7650(3) 0.71746(19) 0.0265(9) Uani 1 1 d . . . . .
C89 C 1.1136(4) 0.8466(3) 0.7414(2) 0.0567(16) Uani 1 1 d . . . . .
H89A H 1.049894 0.854712 0.715187 0.085 Uiso 1 1 calc R U . . .
H89B H 1.155035 0.892968 0.738572 0.085 Uiso 1 1 calc R U . . .
H89C H 1.116794 0.845052 0.786038 0.085 Uiso 1 1 calc R U . . .
C90 C 1.2416(3) 0.7525(3) 0.7601(2) 0.0410(12) Uani 1 1 d . . . . .
H90A H 1.284987 0.793829 0.753027 0.061 Uiso 1 1 calc R U . . .
H90B H 1.257883 0.696080 0.749596 0.061 Uiso 1 1 calc R U . . .
H90C H 1.245044 0.759653 0.805058 0.061 Uiso 1 1 calc R U . . .
C91 C 1.0777(4) 0.6937(4) 0.7227(2) 0.0567(15) Uani 1 1 d . . . . .
H91A H 1.075168 0.697237 0.766246 0.085 Uiso 1 1 calc R U . . .
H91B H 1.100594 0.639978 0.712637 0.085 Uiso 1 1 calc R U . . .
H91C H 1.015553 0.698201 0.692400 0.085 Uiso 1 1 calc R U . . .
C92 C 1.4172(3) 0.9327(2) 0.69950(19) 0.0269(9) Uani 1 1 d . . . . .
C93 C 1.4832(3) 0.9833(3) 0.6756(3) 0.0455(12) Uani 1 1 d . . . . .
H93A H 1.472710 1.042792 0.680564 0.068 Uiso 1 1 calc R U . . .
H93B H 1.472084 0.965038 0.630383 0.068 Uiso 1 1 calc R U . . .
H93C H 1.547368 0.974550 0.700547 0.068 Uiso 1 1 calc R U . . .
C94 C 1.4339(4) 0.9610(3) 0.7704(2) 0.0458(13) Uani 1 1 d . . . . .
H94A H 1.498618 0.954324 0.795382 0.069 Uiso 1 1 calc R U . . .
H94B H 1.392928 0.926927 0.785892 0.069 Uiso 1 1 calc R U . . .
H94C H 1.420990 1.019950 0.775217 0.069 Uiso 1 1 calc R U . . .
C95 C 1.3175(3) 0.9495(2) 0.6626(2) 0.0309(10) Uani 1 1 d . . . . .
H95A H 1.307218 1.008011 0.672675 0.046 Uiso 1 1 calc R U . . .
H95B H 1.274744 0.912880 0.674698 0.046 Uiso 1 1 calc R U . . .
H95C H 1.306470 0.938341 0.616570 0.046 Uiso 1 1 calc R U . . .
C96 C 1.6918(3) 0.1089(2) 0.57428(18) 0.0234(9) Uani 1 1 d . . . . .
C97 C 1.7896(4) 0.0949(3) 0.6138(4) 0.070(2) Uani 1 1 d . . . . .
H97A H 1.804531 0.038676 0.601396 0.105 Uiso 1 1 calc R U . . .
H97B H 1.795355 0.100289 0.659173 0.105 Uiso 1 1 calc R U . . .
H97C H 1.832485 0.136524 0.606522 0.105 Uiso 1 1 calc R U . . .
C98 C 1.6253(5) 0.0539(3) 0.5928(4) 0.087(3) Uani 1 1 d . . . . .
H98A H 1.561751 0.061086 0.565719 0.131 Uiso 1 1 calc R U . . .
H98B H 1.631650 0.069276 0.637668 0.131 Uiso 1 1 calc R U . . .
H98C H 1.639006 -0.004661 0.586944 0.131 Uiso 1 1 calc R U . . .
C99 C 1.6828(7) 0.0866(5) 0.5057(3) 0.112(4) Uani 1 1 d . . . . .
H99A H 1.710544 0.033537 0.501297 0.167 Uiso 1 1 calc R U . . .
H99B H 1.714956 0.130707 0.491373 0.167 Uiso 1 1 calc R U . . .
H99C H 1.617159 0.081076 0.479516 0.167 Uiso 1 1 calc R U . . .
C100 C 1.8970(3) 0.3336(3) 0.88480(19) 0.0306(10) Uani 1 1 d . . . . .
C101 C 1.9665(4) 0.3962(3) 0.9341(3) 0.0527(14) Uani 1 1 d . . . . .
H10A H 1.933651 0.433088 0.955456 0.079 Uiso 1 1 calc R U . . .
H10B H 2.000073 0.429615 0.912772 0.079 Uiso 1 1 calc R U . . .
H10C H 2.010520 0.366191 0.965841 0.079 Uiso 1 1 calc R U . . .
C102 C 1.9500(4) 0.2691(3) 0.8592(2) 0.0498(14) Uani 1 1 d . . . . .
H10D H 1.992744 0.244069 0.894977 0.075 Uiso 1 1 calc R U . . .
H10E H 1.985102 0.296325 0.835687 0.075 Uiso 1 1 calc R U . . .
H10F H 1.906113 0.225288 0.830517 0.075 Uiso 1 1 calc R U . . .
C103 C 1.8371(4) 0.2876(3) 0.9165(2) 0.0426(12) Uani 1 1 d . . . . .
H10G H 1.800116 0.327437 0.931578 0.064 Uiso 1 1 calc R U . . .
H10H H 1.877123 0.261460 0.952751 0.064 Uiso 1 1 calc R U . . .
H10I H 1.795818 0.244359 0.885309 0.064 Uiso 1 1 calc R U . . .
C104 C 1.8014(4) 0.7681(3) 0.9347(2) 0.0464(13) Uani 1 1 d . . . . .
C105 C 1.9016(4) 0.7770(4) 0.9347(3) 0.0671(17) Uani 1 1 d . . . . .
H10J H 1.939708 0.812310 0.973145 0.101 Uiso 1 1 calc R U . . .
H10K H 1.902995 0.802678 0.896636 0.101 Uiso 1 1 calc R U . . .
H10L H 1.925985 0.721614 0.934267 0.101 Uiso 1 1 calc R U . . .
C106 C 1.7655(5) 0.8557(3) 0.9388(3) 0.088(3) Uani 1 1 d . . . . .
H10M H 1.702231 0.850684 0.940257 0.133 Uiso 1 1 calc R U . . .
H10N H 1.765718 0.883126 0.901187 0.133 Uiso 1 1 calc R U . . .
H10O H 1.805757 0.889177 0.977574 0.133 Uiso 1 1 calc R U . . .
C107 C 1.7989(4) 0.7277(3) 0.9942(2) 0.0548(15) Uani 1 1 d . . . . .
H10P H 1.734947 0.722788 0.994417 0.082 Uiso 1 1 calc R U . . .
H10Q H 1.837613 0.762617 1.032751 0.082 Uiso 1 1 calc R U . . .
H10R H 1.822480 0.672048 0.993514 0.082 Uiso 1 1 calc R U . . .
C108 C 0.4757(5) 0.2170(5) 0.7333(5) 0.098(3) Uani 1 1 d . . . . .
C109 C 0.4706(6) 0.2229(4) 0.6702(4) 0.087(2) Uani 1 1 d . . . . .
H109 H 0.525383 0.230728 0.659500 0.104 Uiso 1 1 calc R U . . .
C110 C 0.3875(6) 0.2173(5) 0.6249(4) 0.096(2) Uani 1 1 d . . . . .
H110 H 0.383462 0.221811 0.581781 0.116 Uiso 1 1 calc R U . . .
C111 C 0.3090(6) 0.2055(5) 0.6393(4) 0.094(2) Uani 1 1 d . . . . .
H111 H 0.250762 0.201403 0.606093 0.113 Uiso 1 1 calc R U . . .
C112 C 0.3120(5) 0.1993(4) 0.7000(4) 0.0777(19) Uani 1 1 d . . . . .
H112 H 0.256144 0.191838 0.709443 0.093 Uiso 1 1 calc R U . . .
C113 C 0.3953(6) 0.2038(5) 0.7479(4) 0.094(2) Uani 1 1 d . . . . .
H113 H 0.398164 0.197982 0.790595 0.113 Uiso 1 1 calc R U . . .
O1 O 0.9968(2) 0.98693(18) 0.32809(13) 0.0330(7) Uani 1 1 d . . . . .
CL1 Cl 0.5831(2) 0.2144(3) 0.7879(2) 0.204(2) Uani 1 1 d . . . . .
CL2 Cl 0.7060(5) 0.0324(4) 0.1194(3) 0.278(3) Uani 1 1 d . U . . .
C120 C 0.6759(9) 0.0627(9) 0.0503(5) 0.202(6) Uani 1 1 d G U . . .
C125 C 0.6219(8) 0.0012(6) 0.0039(7) 0.199(5) Uani 1 1 d G U . . .
H125 H 0.606861 -0.051405 0.015849 0.239 Uiso 1 1 calc R U . . .
C124 C 0.5898(8) 0.0165(8) -0.0599(6) 0.253(8) Uani 1 1 d G U . . .
H124 H 0.552889 -0.025609 -0.091532 0.304 Uiso 1 1 calc R U . . .
C121 C 0.6118(10) 0.0934(10) -0.0773(5) 0.265(8) Uani 1 1 d G U . . .
H121 H 0.589860 0.103852 -0.120909 0.318 Uiso 1 1 calc R U . . .
C123 C 0.6658(11) 0.1550(7) -0.0310(7) 0.279(9) Uani 1 1 d G U . . .
H123 H 0.680802 0.207518 -0.042904 0.335 Uiso 1 1 calc R U . . .
C122 C 0.6979(10) 0.1396(8) 0.0328(6) 0.278(9) Uani 1 1 d G U . . .
H122 H 0.734775 0.181724 0.064478 0.334 Uiso 1 1 calc R U . . .


_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 O1 1.227(5) . ?
C1 C7 1.464(6) . ?
C1 C2 1.466(6) . ?
C2 C8 1.395(6) . ?
C2 C3 1.422(6) . ?
C3 C11 1.416(6) . ?
C3 C4 1.482(5) . ?
C4 C21 1.423(5) . ?
C4 C5 1.432(5) . ?
C5 C18 1.416(5) . ?
C5 C6 1.486(5) . ?
C6 C7 1.407(5) . ?
C6 C15 1.424(5) . ?
C7 C12 1.391(6) . ?
C8 C9 1.392(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.356(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.406(6) . ?
C10 H10 0.9500 . ?
C11 C23 1.460(6) . ?
C12 C13 1.380(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.368(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.403(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.463(5) . ?
C16 C40 1.392(5) . ?
C16 C17 1.413(5) . ?
C17 C37 1.413(5) . ?
C17 C18 1.445(5) . ?
C18 C19 1.412(5) . ?
C19 C20 1.395(5) . ?
C19 C35 1.452(5) . ?
C20 C21 1.426(5) . ?
C20 C28 1.447(5) . ?
C21 C22 1.448(5) . ?
C22 C23 1.397(5) . ?
C22 C27 1.418(5) . ?
C23 C24 1.395(6) . ?
C24 C25 1.387(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(6) . ?
C25 C80 1.534(6) . ?
C26 C27 1.395(5) . ?
C26 H26 0.9500 . ?
C27 C29 1.453(5) . ?
C28 C29 1.398(5) . ?
C28 C33 1.422(5) . ?
C29 C30 1.416(5) . ?
C30 C31 1.353(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.405(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.417(5) . ?
C32 C45 1.453(5) . ?
C33 C34 1.430(5) . ?
C34 C35 1.407(5) . ?
C34 C43 1.409(5) . ?
C35 C36 1.403(5) . ?
C36 C41 1.438(5) . ?
C36 C37 1.453(5) . ?
C37 C38 1.393(5) . ?
C38 C39 1.386(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.398(5) . ?
C39 C88 1.539(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.413(5) . ?
C41 C58 1.466(5) . ?
C42 C43 1.419(5) . ?
C42 C51 1.446(5) . ?
C43 C44 1.437(5) . ?
C44 C45 1.421(5) . ?
C44 C49 1.422(5) . ?
C45 C46 1.437(5) . ?
C46 C47 1.378(5) . ?
C46 C84 1.570(5) . ?
C47 C48 1.401(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.405(5) . ?
C48 C65 1.454(5) . ?
C49 C50 1.435(5) . ?
C50 C51 1.414(5) . ?
C50 C63 1.418(5) . ?
C51 C52 1.416(5) . ?
C52 C61 1.413(5) . ?
C52 C53 1.436(5) . ?
C53 C58 1.410(5) . ?
C53 C54 1.417(5) . ?
C54 C55 1.402(5) . ?
C54 C59 1.462(5) . ?
C55 C56 1.385(5) . ?
C55 H55 0.9500 . ?
C56 C57 1.383(5) . ?
C56 C92 1.546(5) . ?
C57 C58 1.399(5) . ?
C57 H57 0.9500 . ?
C59 C76 1.400(6) . ?
C59 C60 1.410(5) . ?
C60 C73 1.422(5) . ?
C60 C61 1.442(5) . ?
C61 C62 1.423(5) . ?
C62 C63 1.398(5) . ?
C62 C71 1.444(5) . ?
C63 C64 1.440(5) . ?
C64 C69 1.423(5) . ?
C64 C65 1.423(5) . ?
C65 C66 1.403(5) . ?
C66 C67 1.385(5) . ?
C66 H66 0.9500 . ?
C67 C68 1.383(5) . ?
C67 C96 1.544(5) . ?
C68 C69 1.391(5) . ?
C68 H68 0.9500 . ?
C69 C70 1.457(6) . ?
C70 C79 1.391(5) . ?
C70 C71 1.421(5) . ?
C71 C72 1.407(5) . ?
C72 C77 1.398(5) . ?
C72 C73 1.467(5) . ?
C73 C74 1.397(6) . ?
C74 C75 1.394(6) . ?
C74 H74 0.9500 . ?
C75 C76 1.387(6) . ?
C75 C104 1.524(6) . ?
C76 H76 0.9500 . ?
C77 C78 1.383(6) . ?
C77 H77 0.9500 . ?
C78 C79 1.389(6) . ?
C78 C100 1.534(5) . ?
C79 H79 0.9500 . ?
C80 C83 1.524(6) . ?
C80 C81 1.540(6) . ?
C80 C82 1.548(7) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 C86 1.524(6) . ?
C84 C85 1.528(6) . ?
C84 C87 1.543(6) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 C89 1.515(6) . ?
C88 C90 1.530(6) . ?
C88 C91 1.528(7) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 C95 1.526(6) . ?
C92 C93 1.527(7) . ?
C92 C94 1.538(6) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 C99 1.497(7) . ?
C96 C98 1.502(7) . ?
C96 C97 1.506(6) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 C101 1.521(6) . ?
C100 C102 1.523(6) . ?
C100 C103 1.530(7) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C103 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
C104 C105 1.534(9) . ?
C104 C107 1.536(8) . ?
C104 C106 1.539(7) . ?
C105 H10J 0.9800 . ?
C105 H10K 0.9800 . ?
C105 H10L 0.9800 . ?
C106 H10M 0.9800 . ?
C106 H10N 0.9800 . ?
C106 H10O 0.9800 . ?
C107 H10P 0.9800 . ?
C107 H10Q 0.9800 . ?
C107 H10R 0.9800 . ?
C108 C113 1.384(11) . ?
C108 C109 1.392(11) . ?
C108 CL1 1.701(8) . ?
C109 C110 1.335(11) . ?
C109 H109 0.9500 . ?
C110 C111 1.350(11) . ?
C110 H110 0.9500 . ?
C111 C112 1.350(10) . ?
C111 H111 0.9500 . ?
C112 C113 1.364(10) . ?
C112 H112 0.9500 . ?
C113 H113 0.9500 . ?
CL2 C120 1.583(11) . ?
C120 C125 1.3900 . ?
C120 C122 1.3900 . ?
C125 C124 1.3900 . ?
C125 H125 0.9500 . ?
C124 C121 1.3900 . ?
C124 H124 0.9500 . ?
C121 C123 1.3900 . ?
C121 H121 0.9500 . ?
C123 C122 1.3900 . ?
C123 H123 0.9500 . ?
C122 H122 0.9500 . ?

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
O1 C1 C7 120.9(4) . . ?
O1 C1 C2 121.6(4) . . ?
C7 C1 C2 116.8(4) . . ?
C8 C2 C3 122.0(4) . . ?
C8 C2 C1 113.3(4) . . ?
C3 C2 C1 124.5(3) . . ?
C11 C3 C2 116.1(3) . . ?
C11 C3 C4 119.6(3) . . ?
C2 C3 C4 124.0(4) . . ?
C21 C4 C5 117.7(3) . . ?
C21 C4 C3 116.0(3) . . ?
C5 C4 C3 126.2(3) . . ?
C18 C5 C4 119.4(3) . . ?
C18 C5 C6 115.4(3) . . ?
C4 C5 C6 125.0(3) . . ?
C7 C6 C15 116.1(3) . . ?
C7 C6 C5 124.4(3) . . ?
C15 C6 C5 119.4(3) . . ?
C12 C7 C6 121.8(4) . . ?
C12 C7 C1 116.1(3) . . ?
C6 C7 C1 122.0(3) . . ?
C9 C8 C2 120.2(4) . . ?
C9 C8 H8 119.9 . . ?
C2 C8 H8 119.9 . . ?
C10 C9 C8 118.7(4) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
C9 C10 C11 122.9(4) . . ?
C9 C10 H10 118.6 . . ?
C11 C10 H10 118.6 . . ?
C10 C11 C3 119.9(4) . . ?
C10 C11 C23 119.3(4) . . ?
C3 C11 C23 120.3(3) . . ?
C13 C12 C7 120.1(4) . . ?
C13 C12 H12 120.0 . . ?
C7 C12 H12 120.0 . . ?
C14 C13 C12 118.6(4) . . ?
C14 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
C13 C14 C15 122.4(4) . . ?
C13 C14 H14 118.8 . . ?
C15 C14 H14 118.8 . . ?
C14 C15 C6 118.6(3) . . ?
C14 C15 C16 121.0(3) . . ?
C6 C15 C16 120.0(3) . . ?
C40 C16 C17 119.7(3) . . ?
C40 C16 C15 122.9(3) . . ?
C17 C16 C15 117.2(3) . . ?
C37 C17 C16 118.9(3) . . ?
C37 C17 C18 120.6(3) . . ?
C16 C17 C18 120.3(3) . . ?
C19 C18 C5 121.2(3) . . ?
C19 C18 C17 116.7(3) . . ?
C5 C18 C17 121.9(3) . . ?
C20 C19 C18 119.4(3) . . ?
C20 C19 C35 120.2(3) . . ?
C18 C19 C35 120.4(3) . . ?
C19 C20 C21 119.5(3) . . ?
C19 C20 C28 119.7(3) . . ?
C21 C20 C28 120.8(3) . . ?
C4 C21 C20 121.1(3) . . ?
C4 C21 C22 121.0(3) . . ?
C20 C21 C22 117.8(3) . . ?
C23 C22 C27 118.4(3) . . ?
C23 C22 C21 120.5(3) . . ?
C27 C22 C21 121.0(3) . . ?
C24 C23 C22 119.9(4) . . ?
C24 C23 C11 122.0(3) . . ?
C22 C23 C11 117.9(4) . . ?
C25 C24 C23 122.4(4) . . ?
C25 C24 H24 118.8 . . ?
C23 C24 H24 118.8 . . ?
C26 C25 C24 117.0(4) . . ?
C26 C25 C80 122.9(4) . . ?
C24 C25 C80 120.1(4) . . ?
C25 C26 C27 122.6(4) . . ?
C25 C26 H26 118.7 . . ?
C27 C26 H26 118.7 . . ?
C26 C27 C22 119.2(3) . . ?
C26 C27 C29 121.1(3) . . ?
C22 C27 C29 119.7(3) . . ?
C29 C28 C33 119.8(3) . . ?
C29 C28 C20 120.4(3) . . ?
C33 C28 C20 119.7(3) . . ?
C28 C29 C30 118.1(3) . . ?
C28 C29 C27 119.3(3) . . ?
C30 C29 C27 122.6(3) . . ?
C31 C30 C29 121.2(3) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C30 C31 C32 122.1(3) . . ?
C30 C31 H31 118.9 . . ?
C32 C31 H31 118.9 . . ?
C31 C32 C33 116.9(3) . . ?
C31 C32 C45 122.6(3) . . ?
C33 C32 C45 120.2(3) . . ?
C32 C33 C28 120.3(3) . . ?
C32 C33 C34 119.7(3) . . ?
C28 C33 C34 120.0(3) . . ?
C35 C34 C43 120.2(3) . . ?
C35 C34 C33 119.8(3) . . ?
C43 C34 C33 120.0(3) . . ?
C36 C35 C34 120.2(3) . . ?
C36 C35 C19 119.9(3) . . ?
C34 C35 C19 119.9(3) . . ?
C35 C36 C41 118.8(3) . . ?
C35 C36 C37 116.0(3) . . ?
C41 C36 C37 124.8(3) . . ?
C38 C37 C17 119.0(3) . . ?
C38 C37 C36 121.1(3) . . ?
C17 C37 C36 119.4(3) . . ?
C39 C38 C37 122.4(3) . . ?
C39 C38 H38 118.8 . . ?
C37 C38 H38 118.8 . . ?
C38 C39 C40 117.9(3) . . ?
C38 C39 C88 121.0(3) . . ?
C40 C39 C88 121.0(3) . . ?
C16 C40 C39 121.6(3) . . ?
C16 C40 H40 119.2 . . ?
C39 C40 H40 119.2 . . ?
C42 C41 C36 118.1(3) . . ?
C42 C41 C58 118.9(3) . . ?
C36 C41 C58 123.0(3) . . ?
C41 C42 C43 120.7(3) . . ?
C41 C42 C51 119.5(3) . . ?
C43 C42 C51 119.7(3) . . ?
C34 C43 C42 119.0(3) . . ?
C34 C43 C44 120.1(3) . . ?
C42 C43 C44 120.9(3) . . ?
C45 C44 C49 121.1(3) . . ?
C45 C44 C43 120.1(3) . . ?
C49 C44 C43 118.7(3) . . ?
C44 C45 C46 117.8(3) . . ?
C44 C45 C32 117.7(3) . . ?
C46 C45 C32 124.5(3) . . ?
C47 C46 C45 116.7(3) . . ?
C47 C46 C84 113.9(3) . . ?
C45 C46 C84 128.6(3) . . ?
C46 C47 C48 124.7(3) . . ?
C46 C47 H47 117.7 . . ?
C48 C47 H47 117.7 . . ?
C47 C48 C49 117.6(3) . . ?
C47 C48 C65 121.1(3) . . ?
C49 C48 C65 120.5(3) . . ?
C48 C49 C44 119.0(3) . . ?
C48 C49 C50 120.0(3) . . ?
C44 C49 C50 121.0(3) . . ?
C51 C50 C63 119.6(3) . . ?
C51 C50 C49 120.0(3) . . ?
C63 C50 C49 120.4(3) . . ?
C50 C51 C52 119.9(3) . . ?
C50 C51 C42 119.8(3) . . ?
C52 C51 C42 120.3(3) . . ?
C61 C52 C51 120.1(3) . . ?
C61 C52 C53 120.3(3) . . ?
C51 C52 C53 119.6(3) . . ?
C58 C53 C54 119.7(3) . . ?
C58 C53 C52 120.4(3) . . ?
C54 C53 C52 119.8(3) . . ?
C55 C54 C53 118.6(3) . . ?
C55 C54 C59 121.5(3) . . ?
C53 C54 C59 119.9(3) . . ?
C56 C55 C54 121.8(3) . . ?
C56 C55 H55 119.1 . . ?
C54 C55 H55 119.1 . . ?
C57 C56 C55 118.7(3) . . ?
C57 C56 C92 122.1(3) . . ?
C55 C56 C92 119.2(3) . . ?
C56 C57 C58 122.0(3) . . ?
C56 C57 H57 119.0 . . ?
C58 C57 H57 119.0 . . ?
C57 C58 C53 118.7(3) . . ?
C57 C58 C41 122.0(3) . . ?
C53 C58 C41 119.2(3) . . ?
C76 C59 C60 119.0(3) . . ?
C76 C59 C54 121.6(3) . . ?
C60 C59 C54 119.4(3) . . ?
C59 C60 C73 119.5(3) . . ?
C59 C60 C61 120.1(3) . . ?
C73 C60 C61 120.4(3) . . ?
C52 C61 C62 119.9(3) . . ?
C52 C61 C60 120.1(3) . . ?
C62 C61 C60 120.0(3) . . ?
C63 C62 C61 119.7(3) . . ?
C63 C62 C71 121.1(3) . . ?
C61 C62 C71 119.2(3) . . ?
C62 C63 C50 120.8(3) . . ?
C62 C63 C64 119.7(3) . . ?
C50 C63 C64 119.6(3) . . ?
C69 C64 C65 118.9(3) . . ?
C69 C64 C63 120.5(3) . . ?
C65 C64 C63 120.5(3) . . ?
C66 C65 C64 119.0(3) . . ?
C66 C65 C48 122.0(3) . . ?
C64 C65 C48 118.8(3) . . ?
C67 C66 C65 121.8(3) . . ?
C67 C66 H66 119.1 . . ?
C65 C66 H66 119.1 . . ?
C68 C67 C66 118.6(3) . . ?
C68 C67 C96 120.1(3) . . ?
C66 C67 C96 120.8(3) . . ?
C67 C68 C69 122.4(3) . . ?
C67 C68 H68 118.8 . . ?
C69 C68 H68 118.8 . . ?
C68 C69 C64 119.1(3) . . ?
C68 C69 C70 121.4(3) . . ?
C64 C69 C70 119.3(3) . . ?
C79 C70 C71 118.6(4) . . ?
C79 C70 C69 121.7(3) . . ?
C71 C70 C69 119.7(3) . . ?
C72 C71 C70 119.0(3) . . ?
C72 C71 C62 121.5(3) . . ?
C70 C71 C62 119.5(3) . . ?
C77 C72 C71 119.4(3) . . ?
C77 C72 C73 121.6(3) . . ?
C71 C72 C73 119.0(3) . . ?
C74 C73 C60 118.7(3) . . ?
C74 C73 C72 121.9(3) . . ?
C60 C73 C72 119.3(3) . . ?
C75 C74 C73 122.7(4) . . ?
C75 C74 H74 118.7 . . ?
C73 C74 H74 118.7 . . ?
C76 C75 C74 117.4(4) . . ?
C76 C75 C104 123.0(4) . . ?
C74 C75 C104 119.6(4) . . ?
C75 C76 C59 122.8(4) . . ?
C75 C76 H76 118.6 . . ?
C59 C76 H76 118.6 . . ?
C78 C77 C72 122.3(4) . . ?
C78 C77 H77 118.8 . . ?
C72 C77 H77 118.8 . . ?
C77 C78 C79 117.4(3) . . ?
C77 C78 C100 121.8(4) . . ?
C79 C78 C100 120.6(3) . . ?
C78 C79 C70 123.0(4) . . ?
C78 C79 H79 118.5 . . ?
C70 C79 H79 118.5 . . ?
C83 C80 C25 112.3(4) . . ?
C83 C80 C81 108.0(4) . . ?
C25 C80 C81 110.0(4) . . ?
C83 C80 C82 108.3(4) . . ?
C25 C80 C82 109.1(4) . . ?
C81 C80 C82 109.0(4) . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C80 C82 H82A 109.5 . . ?
C80 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C80 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C80 C83 H83A 109.5 . . ?
C80 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C80 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C86 C84 C85 110.2(4) . . ?
C86 C84 C87 108.7(3) . . ?
C85 C84 C87 103.0(3) . . ?
C86 C84 C46 111.6(3) . . ?
C85 C84 C46 115.8(3) . . ?
C87 C84 C46 106.9(3) . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C84 C87 H87A 109.5 . . ?
C84 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C84 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C89 C88 C90 108.6(4) . . ?
C89 C88 C91 108.5(4) . . ?
C90 C88 C91 109.0(4) . . ?
C89 C88 C39 111.5(3) . . ?
C90 C88 C39 111.5(3) . . ?
C91 C88 C39 107.7(4) . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C88 C90 H90A 109.5 . . ?
C88 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C88 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C88 C91 H91A 109.5 . . ?
C88 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C88 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C95 C92 C93 109.3(4) . . ?
C95 C92 C94 107.2(3) . . ?
C93 C92 C94 109.9(4) . . ?
C95 C92 C56 112.2(3) . . ?
C93 C92 C56 107.2(3) . . ?
C94 C92 C56 111.1(3) . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C92 C94 H94A 109.5 . . ?
C92 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C92 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C92 C95 H95A 109.5 . . ?
C92 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C92 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C99 C96 C98 110.3(6) . . ?
C99 C96 C97 107.2(5) . . ?
C98 C96 C97 109.4(5) . . ?
C99 C96 C67 110.9(3) . . ?
C98 C96 C67 106.3(3) . . ?
C97 C96 C67 112.7(3) . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C96 C98 H98A 109.5 . . ?
C96 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C96 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C96 C99 H99A 109.5 . . ?
C96 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C96 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C101 C100 C102 108.7(4) . . ?
C101 C100 C103 109.8(4) . . ?
C102 C100 C103 107.9(4) . . ?
C101 C100 C78 111.0(3) . . ?
C102 C100 C78 112.3(3) . . ?
C103 C100 C78 107.0(3) . . ?
C100 C101 H10A 109.5 . . ?
C100 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
C100 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C100 C102 H10D 109.5 . . ?
C100 C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
C100 C102 H10F 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C100 C103 H10G 109.5 . . ?
C100 C103 H10H 109.5 . . ?
H10G C103 H10H 109.5 . . ?
C100 C103 H10I 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
C75 C104 C105 109.7(4) . . ?
C75 C104 C107 109.8(4) . . ?
C105 C104 C107 109.6(4) . . ?
C75 C104 C106 111.3(4) . . ?
C105 C104 C106 109.0(5) . . ?
C107 C104 C106 107.4(5) . . ?
C104 C105 H10J 109.5 . . ?
C104 C105 H10K 109.5 . . ?
H10J C105 H10K 109.5 . . ?
C104 C105 H10L 109.5 . . ?
H10J C105 H10L 109.5 . . ?
H10K C105 H10L 109.5 . . ?
C104 C106 H10M 109.5 . . ?
C104 C106 H10N 109.5 . . ?
H10M C106 H10N 109.5 . . ?
C104 C106 H10O 109.5 . . ?
H10M C106 H10O 109.5 . . ?
H10N C106 H10O 109.5 . . ?
C104 C107 H10P 109.5 . . ?
C104 C107 H10Q 109.5 . . ?
H10P C107 H10Q 109.5 . . ?
C104 C107 H10R 109.5 . . ?
H10P C107 H10R 109.5 . . ?
H10Q C107 H10R 109.5 . . ?
C113 C108 C109 119.8(8) . . ?
C113 C108 CL1 122.6(8) . . ?
C109 C108 CL1 117.1(7) . . ?
C110 C109 C108 119.0(7) . . ?
C110 C109 H109 120.5 . . ?
C108 C109 H109 120.5 . . ?
C109 C110 C111 121.2(8) . . ?
C109 C110 H110 119.4 . . ?
C111 C110 H110 119.4 . . ?
C110 C111 C112 121.1(8) . . ?
C110 C111 H111 119.5 . . ?
C112 C111 H111 119.5 . . ?
C111 C112 C113 119.9(7) . . ?
C111 C112 H112 120.0 . . ?
C113 C112 H112 120.0 . . ?
C112 C113 C108 119.0(8) . . ?
C112 C113 H113 120.5 . . ?
C108 C113 H113 120.5 . . ?
C125 C120 C122 120.0 . . ?
C125 C120 CL2 111.9(10) . . ?
C122 C120 CL2 128.1(10) . . ?
C120 C125 C124 120.0 . . ?
C120 C125 H125 120.0 . . ?
C124 C125 H125 120.0 . . ?
C121 C124 C125 120.0 . . ?
C121 C124 H124 120.0 . . ?
C125 C124 H124 120.0 . . ?
C124 C121 C123 120.0 . . ?
C124 C121 H121 120.0 . . ?
C123 C121 H121 120.0 . . ?
C122 C123 C121 120.0 . . ?
C122 C123 H123 120.0 . . ?
C121 C123 H123 120.0 . . ?
C123 C122 C120 120.0 . . ?
C123 C122 H122 120.0 . . ?
C120 C122 H122 120.0 . . ?

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
O1 C1 C2 C8 -45.4(6) . . . . ?
C7 C1 C2 C8 125.1(4) . . . . ?
O1 C1 C2 C3 140.6(4) . . . . ?
C7 C1 C2 C3 -48.9(6) . . . . ?
C8 C2 C3 C11 2.5(7) . . . . ?
C1 C2 C3 C11 176.0(4) . . . . ?
C8 C2 C3 C4 176.1(4) . . . . ?
C1 C2 C3 C4 -10.4(7) . . . . ?
C11 C3 C4 C21 20.6(6) . . . . ?
C2 C3 C4 C21 -152.7(4) . . . . ?
C11 C3 C4 C5 -157.1(4) . . . . ?
C2 C3 C4 C5 29.6(6) . . . . ?
C21 C4 C5 C18 7.3(5) . . . . ?
C3 C4 C5 C18 -175.0(4) . . . . ?
C21 C4 C5 C6 -166.5(4) . . . . ?
C3 C4 C5 C6 11.1(6) . . . . ?
C18 C5 C6 C7 153.1(4) . . . . ?
C4 C5 C6 C7 -32.9(6) . . . . ?
C18 C5 C6 C15 -23.3(5) . . . . ?
C4 C5 C6 C15 150.7(4) . . . . ?
C15 C6 C7 C12 -13.5(6) . . . . ?
C5 C6 C7 C12 170.0(4) . . . . ?
C15 C6 C7 C1 163.9(4) . . . . ?
C5 C6 C7 C1 -12.6(6) . . . . ?
O1 C1 C7 C12 53.2(5) . . . . ?
C2 C1 C7 C12 -117.4(4) . . . . ?
O1 C1 C7 C6 -124.3(4) . . . . ?
C2 C1 C7 C6 65.1(5) . . . . ?
C3 C2 C8 C9 2.2(8) . . . . ?
C1 C2 C8 C9 -172.0(5) . . . . ?
C2 C8 C9 C10 -4.0(9) . . . . ?
C8 C9 C10 C11 0.9(9) . . . . ?
C9 C10 C11 C3 3.9(8) . . . . ?
C9 C10 C11 C23 -168.0(5) . . . . ?
C2 C3 C11 C10 -5.4(6) . . . . ?
C4 C3 C11 C10 -179.3(4) . . . . ?
C2 C3 C11 C23 166.4(4) . . . . ?
C4 C3 C11 C23 -7.4(6) . . . . ?
C6 C7 C12 C13 0.5(6) . . . . ?
C1 C7 C12 C13 -177.0(4) . . . . ?
C7 C12 C13 C14 9.0(6) . . . . ?
C12 C13 C14 C15 -5.0(6) . . . . ?
C13 C14 C15 C6 -8.3(6) . . . . ?
C13 C14 C15 C16 164.3(4) . . . . ?
C7 C6 C15 C14 17.0(5) . . . . ?
C5 C6 C15 C14 -166.3(4) . . . . ?
C7 C6 C15 C16 -155.7(3) . . . . ?
C5 C6 C15 C16 21.0(5) . . . . ?
C14 C15 C16 C40 1.4(6) . . . . ?
C6 C15 C16 C40 173.9(4) . . . . ?
C14 C15 C16 C17 -173.0(4) . . . . ?
C6 C15 C16 C17 -0.5(5) . . . . ?
C40 C16 C17 C37 -5.9(5) . . . . ?
C15 C16 C17 C37 168.6(3) . . . . ?
C40 C16 C17 C18 168.3(3) . . . . ?
C15 C16 C17 C18 -17.1(5) . . . . ?
C4 C5 C18 C19 5.0(6) . . . . ?
C6 C5 C18 C19 179.4(3) . . . . ?
C4 C5 C18 C17 -168.5(4) . . . . ?
C6 C5 C18 C17 5.9(5) . . . . ?
C37 C17 C18 C19 14.8(5) . . . . ?
C16 C17 C18 C19 -159.3(3) . . . . ?
C37 C17 C18 C5 -171.4(3) . . . . ?
C16 C17 C18 C5 14.5(5) . . . . ?
C5 C18 C19 C20 -11.8(5) . . . . ?
C17 C18 C19 C20 162.1(3) . . . . ?
C5 C18 C19 C35 169.6(3) . . . . ?
C17 C18 C19 C35 -16.5(5) . . . . ?
C18 C19 C20 C21 5.8(5) . . . . ?
C35 C19 C20 C21 -175.5(3) . . . . ?
C18 C19 C20 C28 -171.7(3) . . . . ?
C35 C19 C20 C28 6.9(5) . . . . ?
C5 C4 C21 C20 -13.2(5) . . . . ?
C3 C4 C21 C20 168.9(3) . . . . ?
C5 C4 C21 C22 162.9(4) . . . . ?
C3 C4 C21 C22 -15.0(5) . . . . ?
C19 C20 C21 C4 6.7(6) . . . . ?
C28 C20 C21 C4 -175.8(3) . . . . ?
C19 C20 C21 C22 -169.5(3) . . . . ?
C28 C20 C21 C22 8.0(5) . . . . ?
C4 C21 C22 C23 -4.2(6) . . . . ?
C20 C21 C22 C23 172.0(4) . . . . ?
C4 C21 C22 C27 -179.8(4) . . . . ?
C20 C21 C22 C27 -3.6(6) . . . . ?
C27 C22 C23 C24 7.6(6) . . . . ?
C21 C22 C23 C24 -168.1(4) . . . . ?
C27 C22 C23 C11 -166.3(4) . . . . ?
C21 C22 C23 C11 18.0(6) . . . . ?
C10 C11 C23 C24 -13.9(7) . . . . ?
C3 C11 C23 C24 174.2(4) . . . . ?
C10 C11 C23 C22 159.8(4) . . . . ?
C3 C11 C23 C22 -12.1(6) . . . . ?
C22 C23 C24 C25 -5.5(7) . . . . ?
C11 C23 C24 C25 168.2(4) . . . . ?
C23 C24 C25 C26 -0.7(7) . . . . ?
C23 C24 C25 C80 178.7(4) . . . . ?
C24 C25 C26 C27 4.7(6) . . . . ?
C80 C25 C26 C27 -174.7(4) . . . . ?
C25 C26 C27 C22 -2.4(6) . . . . ?
C25 C26 C27 C29 174.9(4) . . . . ?
C23 C22 C27 C26 -3.8(6) . . . . ?
C21 C22 C27 C26 171.9(4) . . . . ?
C23 C22 C27 C29 178.8(4) . . . . ?
C21 C22 C27 C29 -5.5(6) . . . . ?
C19 C20 C28 C29 174.2(3) . . . . ?
C21 C20 C28 C29 -3.3(6) . . . . ?
C19 C20 C28 C33 -4.0(5) . . . . ?
C21 C20 C28 C33 178.5(3) . . . . ?
C33 C28 C29 C30 -8.2(5) . . . . ?
C20 C28 C29 C30 173.6(3) . . . . ?
C33 C28 C29 C27 172.3(3) . . . . ?
C20 C28 C29 C27 -5.9(5) . . . . ?
C26 C27 C29 C28 -167.1(4) . . . . ?
C22 C27 C29 C28 10.3(5) . . . . ?
C26 C27 C29 C30 13.5(6) . . . . ?
C22 C27 C29 C30 -169.2(4) . . . . ?
C28 C29 C30 C31 9.2(6) . . . . ?
C27 C29 C30 C31 -171.3(4) . . . . ?
C29 C30 C31 C32 0.4(6) . . . . ?
C30 C31 C32 C33 -10.5(5) . . . . ?
C30 C31 C32 C45 175.7(4) . . . . ?
C31 C32 C33 C28 11.3(5) . . . . ?
C45 C32 C33 C28 -174.8(3) . . . . ?
C31 C32 C33 C34 -169.0(3) . . . . ?
C45 C32 C33 C34 5.0(5) . . . . ?
C29 C28 C33 C32 -2.0(5) . . . . ?
C20 C28 C33 C32 176.2(3) . . . . ?
C29 C28 C33 C34 178.2(3) . . . . ?
C20 C28 C33 C34 -3.6(5) . . . . ?
C32 C33 C34 C35 -171.5(3) . . . . ?
C28 C33 C34 C35 8.3(5) . . . . ?
C32 C33 C34 C43 6.5(5) . . . . ?
C28 C33 C34 C43 -173.8(3) . . . . ?
C43 C34 C35 C36 -3.6(5) . . . . ?
C33 C34 C35 C36 174.4(3) . . . . ?
C43 C34 C35 C19 176.7(3) . . . . ?
C33 C34 C35 C19 -5.4(5) . . . . ?
C20 C19 C35 C36 178.0(3) . . . . ?
C18 C19 C35 C36 -3.4(5) . . . . ?
C20 C19 C35 C34 -2.3(5) . . . . ?
C18 C19 C35 C34 176.4(3) . . . . ?
C34 C35 C36 C41 17.3(5) . . . . ?
C19 C35 C36 C41 -162.9(3) . . . . ?
C34 C35 C36 C37 -155.2(3) . . . . ?
C19 C35 C36 C37 24.6(5) . . . . ?
C16 C17 C37 C38 8.6(5) . . . . ?
C18 C17 C37 C38 -165.7(3) . . . . ?
C16 C17 C37 C36 -179.1(3) . . . . ?
C18 C17 C37 C36 6.6(5) . . . . ?
C35 C36 C37 C38 145.9(3) . . . . ?
C41 C36 C37 C38 -26.1(5) . . . . ?
C35 C36 C37 C17 -26.3(5) . . . . ?
C41 C36 C37 C17 161.7(3) . . . . ?
C17 C37 C38 C39 -5.2(5) . . . . ?
C36 C37 C38 C39 -177.4(3) . . . . ?
C37 C38 C39 C40 -0.9(6) . . . . ?
C37 C38 C39 C88 176.5(3) . . . . ?
C17 C16 C40 C39 -0.2(6) . . . . ?
C15 C16 C40 C39 -174.5(4) . . . . ?
C38 C39 C40 C16 3.7(6) . . . . ?
C88 C39 C40 C16 -173.7(4) . . . . ?
C35 C36 C41 C42 -19.6(5) . . . . ?
C37 C36 C41 C42 152.2(4) . . . . ?
C35 C36 C41 C58 158.4(3) . . . . ?
C37 C36 C41 C58 -29.8(5) . . . . ?
C36 C41 C42 C43 8.4(5) . . . . ?
C58 C41 C42 C43 -169.6(3) . . . . ?
C36 C41 C42 C51 -167.7(3) . . . . ?
C58 C41 C42 C51 14.3(5) . . . . ?
C35 C34 C43 C42 -7.8(5) . . . . ?
C33 C34 C43 C42 174.3(3) . . . . ?
C35 C34 C43 C44 171.2(3) . . . . ?
C33 C34 C43 C44 -6.7(5) . . . . ?
C41 C42 C43 C34 5.2(5) . . . . ?
C51 C42 C43 C34 -178.7(3) . . . . ?
C41 C42 C43 C44 -173.8(3) . . . . ?
C51 C42 C43 C44 2.3(5) . . . . ?
C34 C43 C44 C45 -4.6(5) . . . . ?
C42 C43 C44 C45 174.4(3) . . . . ?
C34 C43 C44 C49 178.7(3) . . . . ?
C42 C43 C44 C49 -2.3(5) . . . . ?
C49 C44 C45 C46 11.8(5) . . . . ?
C43 C44 C45 C46 -164.8(3) . . . . ?
C49 C44 C45 C32 -167.7(3) . . . . ?
C43 C44 C45 C32 15.6(5) . . . . ?
C31 C32 C45 C44 157.7(4) . . . . ?
C33 C32 C45 C44 -15.9(5) . . . . ?
C31 C32 C45 C46 -21.8(6) . . . . ?
C33 C32 C45 C46 164.6(4) . . . . ?
C44 C45 C46 C47 -20.0(5) . . . . ?
C32 C45 C46 C47 159.5(4) . . . . ?
C44 C45 C46 C84 149.3(4) . . . . ?
C32 C45 C46 C84 -31.2(6) . . . . ?
C45 C46 C47 C48 14.0(6) . . . . ?
C84 C46 C47 C48 -156.9(4) . . . . ?
C46 C47 C48 C49 1.4(6) . . . . ?
C46 C47 C48 C65 171.3(4) . . . . ?
C47 C48 C49 C44 -10.4(5) . . . . ?
C65 C48 C49 C44 179.7(3) . . . . ?
C47 C48 C49 C50 168.3(3) . . . . ?
C65 C48 C49 C50 -1.6(5) . . . . ?
C45 C44 C49 C48 3.7(5) . . . . ?
C43 C44 C49 C48 -179.6(3) . . . . ?
C45 C44 C49 C50 -174.9(3) . . . . ?
C43 C44 C49 C50 1.7(5) . . . . ?
C48 C49 C50 C51 -179.8(3) . . . . ?
C44 C49 C50 C51 -1.1(5) . . . . ?
C48 C49 C50 C63 -2.4(5) . . . . ?
C44 C49 C50 C63 176.3(3) . . . . ?
C63 C50 C51 C52 1.1(5) . . . . ?
C49 C50 C51 C52 178.5(3) . . . . ?
C63 C50 C51 C42 -176.4(3) . . . . ?
C49 C50 C51 C42 1.1(5) . . . . ?
C41 C42 C51 C50 174.5(3) . . . . ?
C43 C42 C51 C50 -1.6(5) . . . . ?
C41 C42 C51 C52 -2.9(5) . . . . ?
C43 C42 C51 C52 -179.0(3) . . . . ?
C50 C51 C52 C61 -2.2(5) . . . . ?
C42 C51 C52 C61 175.2(3) . . . . ?
C50 C51 C52 C53 175.8(3) . . . . ?
C42 C51 C52 C53 -6.8(5) . . . . ?
C61 C52 C53 C58 -177.2(3) . . . . ?
C51 C52 C53 C58 4.7(5) . . . . ?
C61 C52 C53 C54 4.8(5) . . . . ?
C51 C52 C53 C54 -173.2(3) . . . . ?
C58 C53 C54 C55 -3.6(5) . . . . ?
C52 C53 C54 C55 174.4(3) . . . . ?
C58 C53 C54 C59 176.0(3) . . . . ?
C52 C53 C54 C59 -6.1(5) . . . . ?
C53 C54 C55 C56 -1.6(6) . . . . ?
C59 C54 C55 C56 178.9(4) . . . . ?
C54 C55 C56 C57 2.7(6) . . . . ?
C54 C55 C56 C92 -175.0(4) . . . . ?
C55 C56 C57 C58 1.4(6) . . . . ?
C92 C56 C57 C58 179.0(4) . . . . ?
C56 C57 C58 C53 -6.4(6) . . . . ?
C56 C57 C58 C41 176.4(3) . . . . ?
C54 C53 C58 C57 7.4(5) . . . . ?
C52 C53 C58 C57 -170.5(3) . . . . ?
C54 C53 C58 C41 -175.4(3) . . . . ?
C52 C53 C58 C41 6.7(5) . . . . ?
C42 C41 C58 C57 160.9(3) . . . . ?
C36 C41 C58 C57 -17.1(5) . . . . ?
C42 C41 C58 C53 -16.3(5) . . . . ?
C36 C41 C58 C53 165.8(3) . . . . ?
C55 C54 C59 C76 1.1(6) . . . . ?
C53 C54 C59 C76 -178.5(4) . . . . ?
C55 C54 C59 C60 -178.8(4) . . . . ?
C53 C54 C59 C60 1.7(6) . . . . ?
C76 C59 C60 C73 2.8(6) . . . . ?
C54 C59 C60 C73 -177.4(4) . . . . ?
C76 C59 C60 C61 -175.9(4) . . . . ?
C54 C59 C60 C61 3.9(6) . . . . ?
C51 C52 C61 C62 0.6(5) . . . . ?
C53 C52 C61 C62 -177.4(3) . . . . ?
C51 C52 C61 C60 178.8(3) . . . . ?
C53 C52 C61 C60 0.8(5) . . . . ?
C59 C60 C61 C52 -5.2(6) . . . . ?
C73 C60 C61 C52 176.1(3) . . . . ?
C59 C60 C61 C62 173.0(4) . . . . ?
C73 C60 C61 C62 -5.6(6) . . . . ?
C52 C61 C62 C63 2.2(5) . . . . ?
C60 C61 C62 C63 -176.1(3) . . . . ?
C52 C61 C62 C71 -176.0(3) . . . . ?
C60 C61 C62 C71 5.7(5) . . . . ?
C61 C62 C63 C50 -3.3(5) . . . . ?
C71 C62 C63 C50 174.8(3) . . . . ?
C61 C62 C63 C64 178.0(3) . . . . ?
C71 C62 C63 C64 -3.9(5) . . . . ?
C51 C50 C63 C62 1.7(5) . . . . ?
C49 C50 C63 C62 -175.7(3) . . . . ?
C51 C50 C63 C64 -179.6(3) . . . . ?
C49 C50 C63 C64 3.0(5) . . . . ?
C62 C63 C64 C69 1.4(5) . . . . ?
C50 C63 C64 C69 -177.3(3) . . . . ?
C62 C63 C64 C65 179.1(3) . . . . ?
C50 C63 C64 C65 0.4(5) . . . . ?
C69 C64 C65 C66 -1.8(5) . . . . ?
C63 C64 C65 C66 -179.5(3) . . . . ?
C69 C64 C65 C48 173.5(3) . . . . ?
C63 C64 C65 C48 -4.3(5) . . . . ?
C47 C48 C65 C66 10.5(6) . . . . ?
C49 C48 C65 C66 -180.0(3) . . . . ?
C47 C48 C65 C64 -164.6(3) . . . . ?
C49 C48 C65 C64 4.9(5) . . . . ?
C64 C65 C66 C67 2.6(5) . . . . ?
C48 C65 C66 C67 -172.5(3) . . . . ?
C65 C66 C67 C68 -2.0(6) . . . . ?
C65 C66 C67 C96 170.1(3) . . . . ?
C66 C67 C68 C69 0.6(6) . . . . ?
C96 C67 C68 C69 -171.6(3) . . . . ?
C67 C68 C69 C64 0.1(6) . . . . ?
C67 C68 C69 C70 175.3(3) . . . . ?
C65 C64 C69 C68 0.5(5) . . . . ?
C63 C64 C69 C68 178.2(3) . . . . ?
C65 C64 C69 C70 -174.8(3) . . . . ?
C63 C64 C69 C70 3.0(5) . . . . ?
C68 C69 C70 C79 -2.0(6) . . . . ?
C64 C69 C70 C79 173.2(3) . . . . ?
C68 C69 C70 C71 180.0(3) . . . . ?
C64 C69 C70 C71 -4.9(5) . . . . ?
C79 C70 C71 C72 3.5(5) . . . . ?
C69 C70 C71 C72 -178.3(3) . . . . ?
C79 C70 C71 C62 -175.6(3) . . . . ?
C69 C70 C71 C62 2.5(5) . . . . ?
C63 C62 C71 C72 -177.2(3) . . . . ?
C61 C62 C71 C72 1.0(5) . . . . ?
C63 C62 C71 C70 1.9(5) . . . . ?
C61 C62 C71 C70 -179.9(3) . . . . ?
C70 C71 C72 C77 -5.2(6) . . . . ?
C62 C71 C72 C77 174.0(4) . . . . ?
C70 C71 C72 C73 173.3(3) . . . . ?
C62 C71 C72 C73 -7.6(6) . . . . ?
C59 C60 C73 C74 -2.7(6) . . . . ?
C61 C60 C73 C74 175.9(4) . . . . ?
C59 C60 C73 C72 -179.7(4) . . . . ?
C61 C60 C73 C72 -1.0(6) . . . . ?
C77 C72 C73 C74 9.1(6) . . . . ?
C71 C72 C73 C74 -169.3(4) . . . . ?
C77 C72 C73 C60 -174.0(4) . . . . ?
C71 C72 C73 C60 7.5(6) . . . . ?
C60 C73 C74 C75 0.9(7) . . . . ?
C72 C73 C74 C75 177.7(4) . . . . ?
C73 C74 C75 C76 0.9(7) . . . . ?
C73 C74 C75 C104 -178.3(4) . . . . ?
C74 C75 C76 C59 -0.9(7) . . . . ?
C104 C75 C76 C59 178.3(5) . . . . ?
C60 C59 C76 C75 -1.0(7) . . . . ?
C54 C59 C76 C75 179.2(4) . . . . ?
C71 C72 C77 C78 2.6(6) . . . . ?
C73 C72 C77 C78 -175.8(4) . . . . ?
C72 C77 C78 C79 1.6(6) . . . . ?
C72 C77 C78 C100 -173.7(4) . . . . ?
C77 C78 C79 C70 -3.3(6) . . . . ?
C100 C78 C79 C70 172.1(4) . . . . ?
C71 C70 C79 C78 0.7(6) . . . . ?
C69 C70 C79 C78 -177.3(4) . . . . ?
C26 C25 C80 C83 -3.1(6) . . . . ?
C24 C25 C80 C83 177.5(4) . . . . ?
C26 C25 C80 C81 -123.5(5) . . . . ?
C24 C25 C80 C81 57.1(6) . . . . ?
C26 C25 C80 C82 117.0(5) . . . . ?
C24 C25 C80 C82 -62.4(5) . . . . ?
C47 C46 C84 C86 -74.2(4) . . . . ?
C45 C46 C84 C86 116.3(4) . . . . ?
C47 C46 C84 C85 158.7(4) . . . . ?
C45 C46 C84 C85 -10.9(6) . . . . ?
C47 C46 C84 C87 44.6(4) . . . . ?
C45 C46 C84 C87 -125.0(4) . . . . ?
C38 C39 C88 C89 148.5(4) . . . . ?
C40 C39 C88 C89 -34.2(5) . . . . ?
C38 C39 C88 C90 26.9(5) . . . . ?
C40 C39 C88 C90 -155.8(4) . . . . ?
C38 C39 C88 C91 -92.6(5) . . . . ?
C40 C39 C88 C91 84.7(5) . . . . ?
C57 C56 C92 C95 23.7(5) . . . . ?
C55 C56 C92 C95 -158.6(4) . . . . ?
C57 C56 C92 C93 -96.3(4) . . . . ?
C55 C56 C92 C93 81.3(5) . . . . ?
C57 C56 C92 C94 143.7(4) . . . . ?
C55 C56 C92 C94 -38.7(5) . . . . ?
C68 C67 C96 C99 -147.9(6) . . . . ?
C66 C67 C96 C99 40.1(7) . . . . ?
C68 C67 C96 C98 92.1(5) . . . . ?
C66 C67 C96 C98 -79.9(5) . . . . ?
C68 C67 C96 C97 -27.8(6) . . . . ?
C66 C67 C96 C97 160.2(4) . . . . ?
C77 C78 C100 C101 -33.9(6) . . . . ?
C79 C78 C100 C101 151.0(4) . . . . ?
C77 C78 C100 C102 -155.8(4) . . . . ?
C79 C78 C100 C102 29.1(6) . . . . ?
C77 C78 C100 C103 86.0(5) . . . . ?
C79 C78 C100 C103 -89.2(5) . . . . ?
C76 C75 C104 C105 -118.2(5) . . . . ?
C74 C75 C104 C105 61.0(6) . . . . ?
C76 C75 C104 C107 121.3(5) . . . . ?
C74 C75 C104 C107 -59.6(6) . . . . ?
C76 C75 C104 C106 2.5(8) . . . . ?
C74 C75 C104 C106 -178.3(6) . . . . ?
C113 C108 C109 C110 1.4(12) . . . . ?
CL1 C108 C109 C110 173.8(7) . . . . ?
C108 C109 C110 C111 -0.6(13) . . . . ?
C109 C110 C111 C112 0.4(14) . . . . ?
C110 C111 C112 C113 -1.0(13) . . . . ?
C111 C112 C113 C108 1.8(12) . . . . ?
C109 C108 C113 C112 -2.0(13) . . . . ?
CL1 C108 C113 C112 -174.0(7) . . . . ?
C122 C120 C125 C124 0.0 . . . . ?
CL2 C120 C125 C124 -179.4(10) . . . . ?
C120 C125 C124 C121 0.0 . . . . ?
C125 C124 C121 C123 0.0 . . . . ?
C124 C121 C123 C122 0.0 . . . . ?
C121 C123 C122 C120 0.0 . . . . ?
C125 C120 C122 C123 0.0 . . . . ?
CL2 C120 C122 C123 179.3(12) . . . . ?

_refine_diff_density_max         1.294
_refine_diff_density_min         -1.181
_refine_diff_density_rms         0.088


# start Validation Reply Form
_vrf_CHEMW03_shelx               
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: Residual electron density that could not be modelled
was removed by applying the SQUEEZE routine included in PLATON.
This density was assigned to the presence of 7 disordered molecules
of chlorobenzene and one of methanol. Therefore, although the
density was removed with SQUEEZE, the solvent molecules were
included in the formula.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1561553'
_audit_update_record             
;
2017-07-11 deposited with the CCDC.
2018-03-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C116 H103 F3 O4 S'
_chemical_formula_weight         1650.04

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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   14.3675(8)
_cell_length_b                   17.3718(11)
_cell_length_c                   18.9206(12)
_cell_angle_alpha                67.525(3)
_cell_angle_beta                 86.143(3)
_cell_angle_gamma                89.598(3)
_cell_volume                     4352.9(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9761
_cell_measurement_theta_min      2.5335
_cell_measurement_theta_max      50.5825

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_F_000             1748
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.453
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.038
_exptl_absorpt_coefficient_mu    0.835
_shelx_estimated_absorpt_T_min   0.703
_shelx_estimated_absorpt_T_max   0.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7567
_exptl_absorpt_correction_T_max  0.9712
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012/1) was used for absorption correction.
wR2(int) was 0.0924 before and 0.0584 after correction.
The Ratio of minimum to maximum transmission is 0.7791.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41843
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.533
_diffrn_reflns_theta_max         50.604
_diffrn_reflns_theta_full        50.604
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9165
_reflns_number_gt                7561
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker APEX3'
_computing_data_reduction        'SAINT V8.30C'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'USCF Chimera 1.10.12 and Ortep3'
_computing_publication_material  'WinGX CIF routines'
_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)+(0.1074P)²+10.9944P] 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         9165
_refine_ls_number_parameters     1139
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0720
_refine_ls_wR_factor_ref         0.2004
_refine_ls_wR_factor_gt          0.1869
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.058
_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 0.9614(3) -0.0179(3) 0.7036(2) 0.0201(10) Uani 1 1 d . . . . .
C2 C 0.9824(3) 0.0110(2) 0.7645(2) 0.0193(10) Uani 1 1 d . . . . .
C3 C 0.9783(3) 0.0953(2) 0.7575(2) 0.0171(10) Uani 1 1 d . . . . .
C4 C 0.9409(3) 0.1635(2) 0.6916(2) 0.0150(10) Uani 1 1 d . . . . .
C5 C 0.9402(3) 0.1662(2) 0.6149(2) 0.0148(10) Uani 1 1 d . . . . .
C6 C 0.9921(3) 0.1108(2) 0.5843(2) 0.0177(10) Uani 1 1 d . . . . .
C7 C 1.0094(3) 0.0264(2) 0.6278(2) 0.0199(10) Uani 1 1 d . . . . .
C8 C 1.0122(3) -0.0514(3) 0.8291(2) 0.0272(11) Uani 1 1 d . . . . .
H8 H 1.012511 -0.107326 0.832247 0.033 Uiso 1 1 calc R U . . .
C9 C 1.0415(3) -0.0334(3) 0.8892(3) 0.0323(12) Uani 1 1 d . . . . .
H9 H 1.065313 -0.075950 0.932359 0.039 Uiso 1 1 calc R U . . .
C10 C 1.0358(3) 0.0458(3) 0.8859(2) 0.0278(11) Uani 1 1 d . . . . .
H10 H 1.054597 0.057735 0.927918 0.033 Uiso 1 1 calc R U . . .
C11 C 1.0031(3) 0.1109(2) 0.8223(2) 0.0203(10) Uani 1 1 d . . . . .
C12 C 1.0671(3) -0.0205(3) 0.5991(2) 0.0281(11) Uani 1 1 d . . . . .
H12 H 1.077179 -0.077247 0.629729 0.034 Uiso 1 1 calc R U . . .
C13 C 1.1100(3) 0.0149(3) 0.5261(3) 0.0319(12) Uani 1 1 d . . . . .
H13 H 1.155963 -0.014577 0.508666 0.038 Uiso 1 1 calc R U . . .
C14 C 1.0852(3) 0.0932(3) 0.4794(3) 0.0253(11) Uani 1 1 d . . . . .
H14 H 1.111051 0.116138 0.427926 0.030 Uiso 1 1 calc R U . . .
C15 C 1.0228(3) 0.1404(2) 0.5054(2) 0.0185(10) Uani 1 1 d . . . . .
C16 C 0.9856(3) 0.2814(3) 0.9001(2) 0.0272(11) Uani 1 1 d . . . . .
C17 C 1.0162(3) 0.2115(3) 0.8869(2) 0.0245(11) Uani 1 1 d . . . . .
H17 H 1.059872 0.176341 0.919230 0.029 Uiso 1 1 calc R U . . .
C18 C 0.9848(3) 0.1914(2) 0.8276(2) 0.0190(10) Uani 1 1 d . . . . .
C19 C 0.9261(3) 0.2460(2) 0.7752(2) 0.0150(10) Uani 1 1 d . . . . .
C20 C 0.8928(3) 0.3165(2) 0.7885(2) 0.0166(10) Uani 1 1 d . . . . .
C21 C 0.9230(3) 0.3318(3) 0.8506(2) 0.0259(11) Uani 1 1 d . . . . .
H21 H 0.899590 0.378943 0.859366 0.031 Uiso 1 1 calc R U . . .
C22 C 0.9046(3) 0.2333(2) 0.7068(2) 0.0153(10) Uani 1 1 d . . . . .
C23 C 0.8297(3) 0.3728(2) 0.7368(2) 0.0142(10) Uani 1 1 d . . . . .
C24 C 0.7863(3) 0.4376(2) 0.7523(2) 0.0167(10) Uani 1 1 d . . . . .
H24 H 0.796060 0.443175 0.799310 0.020 Uiso 1 1 calc R U . . .
C25 C 0.7304(3) 0.4931(2) 0.7023(2) 0.0153(9) Uani 1 1 d . . . . .
H25 H 0.702253 0.536001 0.715315 0.018 Uiso 1 1 calc R U . . .
C26 C 0.7138(3) 0.4880(2) 0.6317(2) 0.0130(9) Uani 1 1 d . . . . .
C27 C 0.7518(3) 0.4203(2) 0.6164(2) 0.0117(9) Uani 1 1 d . . . . .
C28 C 0.8105(3) 0.3626(2) 0.6693(2) 0.0134(9) Uani 1 1 d . . . . .
C29 C 0.8519(3) 0.2945(2) 0.6525(2) 0.0129(9) Uani 1 1 d . . . . .
C30 C 0.8420(3) 0.2909(2) 0.5810(2) 0.0135(9) Uani 1 1 d . . . . .
C31 C 0.7810(3) 0.3480(2) 0.5280(2) 0.0125(9) Uani 1 1 d . . . . .
C32 C 0.7331(3) 0.4093(2) 0.5477(2) 0.0109(9) Uani 1 1 d . . . . .
C33 C 0.9049(3) 0.2483(2) 0.4795(2) 0.0132(9) Uani 1 1 d . . . . .
C34 C 0.8941(3) 0.2323(2) 0.5600(2) 0.0132(9) Uani 1 1 d . . . . .
C35 C 0.8480(3) 0.3063(2) 0.4278(2) 0.0129(9) Uani 1 1 d . . . . .
C36 C 0.7707(3) 0.3428(2) 0.4572(2) 0.0118(9) Uani 1 1 d . . . . .
C37 C 0.9785(3) 0.2132(2) 0.4502(2) 0.0160(10) Uani 1 1 d . . . . .
C38 C 1.0016(3) 0.2443(2) 0.3718(2) 0.0177(10) Uani 1 1 d . . . . .
H38 H 1.052690 0.221298 0.352510 0.021 Uiso 1 1 calc R U . . .
C39 C 0.8740(3) 0.3358(2) 0.3495(2) 0.0147(9) Uani 1 1 d . . . . .
H39 H 0.836433 0.376306 0.315030 0.018 Uiso 1 1 calc R U . . .
C40 C 0.9519(3) 0.3086(2) 0.3202(2) 0.0148(9) Uani 1 1 d . . . . .
C41 C 0.6203(3) 0.6218(2) 0.5793(2) 0.0166(10) Uani 1 1 d . . . . .
C42 C 0.6575(3) 0.5481(2) 0.5751(2) 0.0134(9) Uani 1 1 d . . . . .
C43 C 0.6350(3) 0.5340(2) 0.5084(2) 0.0118(9) Uani 1 1 d . . . . .
C44 C 0.5774(3) 0.5895(2) 0.4537(2) 0.0114(9) Uani 1 1 d . . . . .
C45 C 0.5414(3) 0.6600(2) 0.4637(2) 0.0131(9) Uani 1 1 d . . . . .
C46 C 0.5641(3) 0.6737(2) 0.5285(2) 0.0161(10) Uani 1 1 d . . . . .
H46 H 0.539531 0.720560 0.537031 0.019 Uiso 1 1 calc R U . . .
C47 C 0.6733(3) 0.4636(2) 0.4951(2) 0.0117(9) Uani 1 1 d . . . . .
C48 C 0.6509(3) 0.4478(2) 0.4296(2) 0.0113(9) Uani 1 1 d . . . . .
C49 C 0.5887(3) 0.5021(2) 0.3769(2) 0.0119(9) Uani 1 1 d . . . . .
C50 C 0.5547(3) 0.5733(2) 0.3874(2) 0.0115(9) Uani 1 1 d . . . . .
C51 C 0.6945(3) 0.3830(2) 0.4139(2) 0.0117(9) Uani 1 1 d . . . . .
C52 C 0.6573(3) 0.3569(2) 0.3559(2) 0.0129(9) Uani 1 1 d . . . . .
C53 C 0.5947(3) 0.4094(2) 0.3049(2) 0.0129(9) Uani 1 1 d . . . . .
C54 C 0.5647(3) 0.4849(2) 0.3131(2) 0.0123(9) Uani 1 1 d . . . . .
C55 C 0.6769(3) 0.2796(2) 0.3517(2) 0.0162(10) Uani 1 1 d . . . . .
H55 H 0.713924 0.241837 0.388977 0.019 Uiso 1 1 calc R U . . .
C56 C 0.6447(3) 0.2558(2) 0.2957(2) 0.0181(10) Uani 1 1 d . . . . .
C57 C 0.5884(3) 0.3112(2) 0.2429(2) 0.0184(10) Uani 1 1 d . . . . .
H57 H 0.568409 0.297264 0.202347 0.022 Uiso 1 1 calc R U . . .
C58 C 0.5604(3) 0.3856(2) 0.2473(2) 0.0167(10) Uani 1 1 d . . . . .
C59 C 0.4023(3) 0.8504(2) 0.3589(2) 0.0207(10) Uani 1 1 d . . . . .
C60 C 0.4525(3) 0.7921(2) 0.4140(2) 0.0203(10) Uani 1 1 d . . . . .
H60 H 0.465706 0.802105 0.458310 0.024 Uiso 1 1 calc R U . . .
C61 C 0.4844(3) 0.7192(2) 0.4071(2) 0.0147(10) Uani 1 1 d . . . . .
C62 C 0.4653(3) 0.7035(2) 0.3413(2) 0.0142(9) Uani 1 1 d . . . . .
C63 C 0.4139(3) 0.7625(2) 0.2844(2) 0.0174(10) Uani 1 1 d . . . . .
C64 C 0.3822(3) 0.8329(3) 0.2955(2) 0.0225(11) Uani 1 1 d . . . . .
H64 H 0.345281 0.870894 0.258316 0.027 Uiso 1 1 calc R U . . .
C65 C 0.4990(3) 0.6298(2) 0.3318(2) 0.0134(9) Uani 1 1 d . . . . .
C66 C 0.4765(3) 0.6138(2) 0.2674(2) 0.0141(9) Uani 1 1 d . . . . .
C67 C 0.4242(3) 0.6730(2) 0.2093(2) 0.0182(10) Uani 1 1 d . . . . .
C68 C 0.3970(3) 0.7489(2) 0.2148(2) 0.0188(10) Uani 1 1 d . . . . .
C69 C 0.5074(3) 0.5404(2) 0.2587(2) 0.0140(9) Uani 1 1 d . . . . .
C70 C 0.4754(3) 0.5194(2) 0.1971(2) 0.0164(10) Uani 1 1 d . . . . .
C71 C 0.4194(3) 0.5750(3) 0.1426(2) 0.0193(10) Uani 1 1 d . . . . .
C72 C 0.4023(3) 0.6578(3) 0.1438(2) 0.0205(10) Uani 1 1 d . . . . .
C73 C 0.4954(3) 0.4410(3) 0.1943(2) 0.0175(10) Uani 1 1 d . . . . .
C74 C 0.4505(3) 0.4171(3) 0.1424(2) 0.0215(10) Uani 1 1 d . . . . .
H74 H 0.461985 0.363450 0.141734 0.026 Uiso 1 1 calc R U . . .
C75 C 0.3896(3) 0.4687(3) 0.0916(2) 0.0230(11) Uani 1 1 d . . . . .
C76 C 0.3770(3) 0.5480(3) 0.0918(2) 0.0233(11) Uani 1 1 d . . . . .
H76 H 0.338026 0.585255 0.055937 0.028 Uiso 1 1 calc R U . . .
C77 C 0.3579(3) 0.8094(3) 0.1529(2) 0.0270(11) Uani 1 1 d . . . . .
H77 H 0.339127 0.859942 0.157307 0.032 Uiso 1 1 calc R U . . .
C78 C 0.3451(3) 0.7992(3) 0.0848(2) 0.0291(11) Uani 1 1 d . . . . .
C79 C 0.3649(3) 0.7216(3) 0.0831(2) 0.0262(11) Uani 1 1 d . . . . .
H79 H 0.352281 0.711617 0.038668 0.031 Uiso 1 1 calc R U . . .
C80 C 1.0107(4) 0.2999(3) 0.9706(3) 0.0375(13) Uani 1 1 d . . . . .
C81 C 1.0907(3) 0.2460(3) 1.0104(3) 0.0310(11) Uani 1 1 d . . . . .
H81A H 1.144418 0.254321 0.973331 0.046 Uiso 1 1 calc R U . . .
H81B H 1.070810 0.187252 1.031207 0.046 Uiso 1 1 calc R U . . .
H81C H 1.108229 0.261880 1.052238 0.046 Uiso 1 1 calc R U . . .
C82 C 0.9232(4) 0.2808(3) 1.0284(3) 0.0412(13) Uani 1 1 d . . . . .
H82A H 0.937759 0.293635 1.072670 0.062 Uiso 1 1 calc R U . . .
H82B H 0.905545 0.221771 1.045674 0.062 Uiso 1 1 calc R U . . .
H82C H 0.871420 0.315124 1.003260 0.062 Uiso 1 1 calc R U . . .
C83 C 1.0361(4) 0.3902(3) 0.9475(3) 0.0410(13) Uani 1 1 d . . . . .
H83A H 1.053549 0.400171 0.992555 0.062 Uiso 1 1 calc R U . . .
H83B H 0.982460 0.424323 0.926158 0.062 Uiso 1 1 calc R U . . .
H83C H 1.088785 0.405144 0.908835 0.062 Uiso 1 1 calc R U . . .
C84 C 0.6696(5) 0.1031(3) 0.3699(3) 0.0649(19) Uani 1 1 d . . . . .
H84A H 0.685166 0.050151 0.365124 0.097 Uiso 1 1 calc R U . . .
H84B H 0.606837 0.098753 0.394876 0.097 Uiso 1 1 calc R U . . .
H84C H 0.714856 0.115678 0.400674 0.097 Uiso 1 1 calc R U . . .
C85 C 0.6729(3) 0.1722(3) 0.2907(2) 0.0238(10) Uani 1 1 d . . . . .
C86 C 0.7708(4) 0.1813(3) 0.2524(4) 0.0584(17) Uani 1 1 d . . . . .
H86A H 0.813859 0.199778 0.281022 0.088 Uiso 1 1 calc R U . . .
H86B H 0.771154 0.222486 0.199664 0.088 Uiso 1 1 calc R U . . .
H86C H 0.790605 0.127452 0.251719 0.088 Uiso 1 1 calc R U . . .
C87 C 0.6078(4) 0.1454(3) 0.2436(4) 0.0525(15) Uani 1 1 d . . . . .
H87A H 0.613214 0.185406 0.190339 0.079 Uiso 1 1 calc R U . . .
H87B H 0.543313 0.143485 0.264844 0.079 Uiso 1 1 calc R U . . .
H87C H 0.624945 0.089998 0.245449 0.079 Uiso 1 1 calc R U . . .
C88 C 0.3709(3) 0.9314(3) 0.3662(3) 0.0288(10) Uani 1 1 d . U . . .
C89 C 0.3744(9) 1.0026(4) 0.2882(4) 0.142(4) Uani 1 1 d . U . . .
H89A H 0.318388 1.000173 0.262235 0.212 Uiso 1 1 calc R U . . .
H89B H 0.429941 0.997803 0.257318 0.212 Uiso 1 1 calc R U . . .
H89C H 0.377010 1.055784 0.294862 0.212 Uiso 1 1 calc R U . . .
C91 C 0.2830(6) 0.9189(5) 0.4091(7) 0.148(4) Uani 1 1 d . U . . .
H91A H 0.291187 0.885023 0.463109 0.222 Uiso 1 1 calc R U . . .
H91B H 0.239729 0.890098 0.389065 0.222 Uiso 1 1 calc R U . . .
H91C H 0.257550 0.972941 0.404579 0.222 Uiso 1 1 calc R U . . .
C90 C 0.4394(6) 0.9615(4) 0.4070(6) 0.112(3) Uani 1 1 d . U . . .
H90A H 0.422304 1.017149 0.404403 0.168 Uiso 1 1 calc R U . . .
H90B H 0.502198 0.963856 0.382494 0.168 Uiso 1 1 calc R U . . .
H90C H 0.438396 0.922983 0.460785 0.168 Uiso 1 1 calc R U . . .
C92 C 0.3341(3) 0.4377(3) 0.0407(2) 0.0274(11) Uani 1 1 d . . . . .
C93 C 0.2494(5) 0.3937(7) 0.0866(4) 0.110(4) Uani 1 1 d . . . . .
H93A H 0.209017 0.378843 0.053748 0.164 Uiso 1 1 calc R U . . .
H93B H 0.215715 0.430053 0.107887 0.164 Uiso 1 1 calc R U . . .
H93C H 0.267149 0.342928 0.128433 0.164 Uiso 1 1 calc R U . . .
C94 C 0.3916(4) 0.3848(5) 0.0094(4) 0.068(2) Uani 1 1 d . . . . .
H94A H 0.404426 0.332123 0.051139 0.102 Uiso 1 1 calc R U . . .
H94B H 0.450568 0.414061 -0.014588 0.102 Uiso 1 1 calc R U . . .
H94C H 0.357586 0.373539 -0.028897 0.102 Uiso 1 1 calc R U . . .
C95 C 0.3037(7) 0.5105(5) -0.0301(4) 0.105(3) Uani 1 1 d . . . . .
H95A H 0.284955 0.489170 -0.068260 0.157 Uiso 1 1 calc R U . . .
H95B H 0.355781 0.550391 -0.052257 0.157 Uiso 1 1 calc R U . . .
H95C H 0.250822 0.538226 -0.015109 0.157 Uiso 1 1 calc R U . . .
C96 C 0.3143(4) 0.8737(3) 0.0160(3) 0.0388(13) Uani 1 1 d . . . . .
C97 C 0.2250(3) 0.9091(3) 0.0377(3) 0.0389(13) Uani 1 1 d . . . . .
H97A H 0.206983 0.957410 -0.006475 0.058 Uiso 1 1 calc R U . . .
H97B H 0.235225 0.926322 0.080309 0.058 Uiso 1 1 calc R U . . .
H97C H 0.175170 0.866457 0.053419 0.058 Uiso 1 1 calc R U . . .
C98 C 0.3052(4) 0.8544(4) -0.0531(3) 0.0564(16) Uani 1 1 d . . . . .
H98A H 0.255308 0.812511 -0.042824 0.085 Uiso 1 1 calc R U . . .
H98B H 0.364181 0.832653 -0.066189 0.085 Uiso 1 1 calc R U . . .
H98C H 0.290031 0.905213 -0.096113 0.085 Uiso 1 1 calc R U . . .
C99 C 0.3931(4) 0.9435(4) -0.0057(3) 0.0589(17) Uani 1 1 d . . . . .
H99A H 0.452630 0.921411 -0.017327 0.088 Uiso 1 1 calc R U . . .
H99B H 0.398963 0.960632 0.037517 0.088 Uiso 1 1 calc R U . . .
H99C H 0.376695 0.991598 -0.050708 0.088 Uiso 1 1 calc R U . . .
C100 C 0.9860(3) 0.3512(2) 0.2356(2) 0.0176(10) Uani 1 1 d . . . . .
C101 C 0.9054(3) 0.3900(3) 0.1848(2) 0.0242(10) Uani 1 1 d . . . . .
H10A H 0.929078 0.412984 0.130845 0.036 Uiso 1 1 calc R U . . .
H10B H 0.878244 0.434680 0.198649 0.036 Uiso 1 1 calc R U . . .
H10C H 0.857479 0.347162 0.192472 0.036 Uiso 1 1 calc R U . . .
C102 C 1.0542(3) 0.4214(3) 0.2294(2) 0.0255(11) Uani 1 1 d . . . . .
H10D H 1.106489 0.397728 0.261065 0.038 Uiso 1 1 calc R U . . .
H10E H 1.021870 0.461051 0.247400 0.038 Uiso 1 1 calc R U . . .
H10F H 1.077716 0.450108 0.175851 0.038 Uiso 1 1 calc R U . . .
C103 C 1.0363(3) 0.2907(3) 0.2058(2) 0.0223(10) Uani 1 1 d . . . . .
H10G H 1.090940 0.269028 0.235127 0.033 Uiso 1 1 calc R U . . .
H10H H 1.056371 0.319833 0.151500 0.033 Uiso 1 1 calc R U . . .
H10I H 0.993846 0.244379 0.211755 0.033 Uiso 1 1 calc R U . . .
C104 C 0.6583(4) 0.8047(3) 0.6130(4) 0.0445(14) Uani 1 1 d . . . . .
C150 C 1.2334(5) 0.3817(4) 0.7935(4) 0.0707(19) Uani 1 1 d . . . . .
H15A H 1.206199 0.328313 0.829324 0.106 Uiso 1 1 calc R U . . .
H15B H 1.238180 0.419888 0.820189 0.106 Uiso 1 1 calc R U . . .
H15C H 1.295704 0.372718 0.773955 0.106 Uiso 1 1 calc R U . . .
C153 C 1.1093(4) 0.4093(3) 0.6080(3) 0.0551(16) Uani 1 1 d . . . . .
H15E H 1.131409 0.467520 0.579476 0.066 Uiso 1 1 calc R U . . .
H15F H 1.043707 0.410887 0.627037 0.066 Uiso 1 1 calc R U . . .
C154 C 1.1122(4) 0.3643(4) 0.5530(4) 0.0608(17) Uani 1 1 d . . . . .
H15G H 1.084771 0.307652 0.580336 0.073 Uiso 1 1 calc R U . . .
H15H H 1.178139 0.358237 0.537561 0.073 Uiso 1 1 calc R U . . .
C155 C 1.0602(4) 0.4082(4) 0.4807(4) 0.0658(18) Uani 1 1 d . . . . .
H15I H 0.994613 0.414271 0.495242 0.099 Uiso 1 1 calc R U . . .
H15J H 1.064013 0.375075 0.448775 0.099 Uiso 1 1 calc R U . . .
H15K H 1.088679 0.463408 0.451799 0.099 Uiso 1 1 calc R U . . .
C160 C 0.7416(6) 0.8631(5) 0.3738(5) 0.093(2) Uani 1 1 d . . . . .
H16A H 0.685085 0.892810 0.379508 0.140 Uiso 1 1 calc R U . . .
H16B H 0.794899 0.885931 0.389663 0.140 Uiso 1 1 calc R U . . .
H16C H 0.733244 0.803779 0.405951 0.140 Uiso 1 1 calc R U . . .
C163 C 0.7045(5) 0.8501(4) 0.1774(4) 0.0739(19) Uani 1 1 d . . . . .
H16E H 0.720433 0.908838 0.144472 0.089 Uiso 1 1 calc R U . . .
H16F H 0.759990 0.816778 0.175237 0.089 Uiso 1 1 calc R U . . .
C164 C 0.6285(5) 0.8226(5) 0.1437(5) 0.088(2) Uani 1 1 d . . . . .
H16G H 0.575379 0.859926 0.141192 0.106 Uiso 1 1 calc R U . . .
H16H H 0.607964 0.766169 0.179963 0.106 Uiso 1 1 calc R U . . .
C165 C 0.6453(6) 0.8189(5) 0.0662(5) 0.094(2) Uani 1 1 d . . . . .
H16I H 0.669349 0.873032 0.029480 0.141 Uiso 1 1 calc R U . . .
H16J H 0.586613 0.805219 0.049694 0.141 Uiso 1 1 calc R U . . .
H16K H 0.691016 0.775906 0.068754 0.141 Uiso 1 1 calc R U . . .
C251 C 1.1712(4) 0.4193(4) 0.7267(4) 0.0628(17) Uani 1 1 d . . . . .
H25A H 1.107121 0.423557 0.747492 0.075 Uiso 1 1 calc R U . . .
H25B H 1.194311 0.476547 0.694924 0.075 Uiso 1 1 calc R U . . .
C252 C 1.1674(4) 0.3700(3) 0.6760(3) 0.0517(15) Uani 1 1 d . . . . .
H25C H 1.231809 0.363572 0.657109 0.062 Uiso 1 1 calc R U . . .
H25D H 1.141632 0.313560 0.707302 0.062 Uiso 1 1 calc R U . . .
C261 C 0.7587(6) 0.8735(5) 0.2932(4) 0.087(2) Uani 1 1 d . . . . .
H26A H 0.770178 0.933612 0.262490 0.105 Uiso 1 1 calc R U . . .
H26B H 0.817054 0.844555 0.288841 0.105 Uiso 1 1 calc R U . . .
C262 C 0.6877(5) 0.8446(4) 0.2581(5) 0.081(2) Uani 1 1 d . . . . .
H26C H 0.630433 0.875910 0.260286 0.097 Uiso 1 1 calc R U . . .
H26D H 0.673727 0.785465 0.290830 0.097 Uiso 1 1 calc R U . . .
O1 O 0.9167(2) -0.08208(18) 0.71683(16) 0.0284(7) Uani 1 1 d . . . . .
O2 O 0.63673(19) 0.64477(16) 0.64289(15) 0.0226(7) Uani 1 1 d . . . . .
O3 O 0.7446(3) 0.6884(2) 0.7111(2) 0.0530(10) Uani 1 1 d . . . . .
O4 O 0.7826(2) 0.7154(2) 0.5744(2) 0.0456(9) Uani 1 1 d . . . . .
F1 F 0.6365(3) 0.83606(19) 0.5403(2) 0.0842(13) Uani 1 1 d . . . . .
F2 F 0.71363(19) 0.86029(16) 0.62207(17) 0.0470(8) Uani 1 1 d . . . . .
F3 F 0.5818(2) 0.7967(2) 0.6558(3) 0.1038(17) Uani 1 1 d . . . . .
S1 S 0.71824(8) 0.70705(7) 0.63610(7) 0.0289(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.222(5) . ?
C1 C7 1.469(6) . ?
C1 C2 1.471(6) . ?
C2 C8 1.379(6) . ?
C2 C3 1.421(6) . ?
C3 C11 1.421(6) . ?
C3 C4 1.482(6) . ?
C4 C5 1.434(6) . ?
C4 C22 1.436(6) . ?
C5 C34 1.416(5) . ?
C5 C6 1.477(6) . ?
C6 C7 1.409(6) . ?
C6 C15 1.420(6) . ?
C7 C12 1.383(6) . ?
C8 C9 1.382(6) . ?
C9 C10 1.355(6) . ?
C10 C11 1.406(6) . ?
C11 C18 1.460(6) . ?
C12 C13 1.380(6) . ?
C13 C14 1.370(6) . ?
C14 C15 1.398(6) . ?
C15 C37 1.470(6) . ?
C16 C21 1.389(6) . ?
C16 C17 1.393(6) . ?
C16 C80 1.552(7) . ?
C17 C18 1.398(6) . ?
C18 C19 1.406(6) . ?
C19 C20 1.415(6) . ?
C19 C22 1.446(6) . ?
C20 C21 1.395(6) . ?
C20 C23 1.453(6) . ?
C22 C29 1.420(5) . ?
C23 C28 1.399(6) . ?
C23 C24 1.401(6) . ?
C24 C25 1.365(5) . ?
C25 C26 1.408(6) . ?
C26 C27 1.412(5) . ?
C26 C42 1.462(5) . ?
C27 C32 1.428(5) . ?
C27 C28 1.433(5) . ?
C28 C29 1.452(6) . ?
C29 C30 1.395(6) . ?
C30 C34 1.419(6) . ?
C30 C31 1.450(5) . ?
C31 C36 1.395(5) . ?
C31 C32 1.417(5) . ?
C32 C47 1.416(5) . ?
C33 C37 1.402(6) . ?
C33 C35 1.408(5) . ?
C33 C34 1.438(6) . ?
C35 C39 1.394(6) . ?
C35 C36 1.457(5) . ?
C36 C51 1.425(5) . ?
C37 C38 1.389(6) . ?
C38 C40 1.399(6) . ?
C39 C40 1.376(6) . ?
C40 C100 1.531(6) . ?
C41 C46 1.349(6) . ?
C41 C42 1.412(6) . ?
C41 O2 1.439(5) . ?
C42 C43 1.432(6) . ?
C43 C44 1.424(5) . ?
C43 C47 1.438(5) . ?
C44 C45 1.399(5) . ?
C44 C50 1.445(5) . ?
C45 C46 1.394(6) . ?
C45 C61 1.463(5) . ?
C47 C48 1.424(6) . ?
C48 C51 1.402(5) . ?
C48 C49 1.440(5) . ?
C49 C50 1.405(5) . ?
C49 C54 1.414(5) . ?
C50 C65 1.422(5) . ?
C51 C52 1.468(6) . ?
C52 C55 1.401(6) . ?
C52 C53 1.416(5) . ?
C53 C58 1.422(6) . ?
C53 C54 1.439(6) . ?
C54 C69 1.418(5) . ?
C55 C56 1.382(6) . ?
C56 C57 1.394(6) . ?
C56 C85 1.540(6) . ?
C57 C58 1.382(6) . ?
C58 C73 1.475(6) . ?
C59 C60 1.385(6) . ?
C59 C64 1.393(6) . ?
C59 C88 1.527(6) . ?
C60 C61 1.393(6) . ?
C61 C62 1.416(6) . ?
C62 C63 1.416(6) . ?
C62 C65 1.436(6) . ?
C63 C64 1.388(6) . ?
C63 C68 1.460(6) . ?
C65 C66 1.409(6) . ?
C66 C69 1.410(6) . ?
C66 C67 1.438(6) . ?
C67 C68 1.411(6) . ?
C67 C72 1.416(6) . ?
C68 C77 1.390(6) . ?
C69 C70 1.450(6) . ?
C70 C71 1.409(6) . ?
C70 C73 1.408(6) . ?
C71 C76 1.394(6) . ?
C71 C72 1.466(6) . ?
C72 C79 1.392(6) . ?
C73 C74 1.399(6) . ?
C74 C75 1.391(6) . ?
C75 C76 1.390(6) . ?
C75 C92 1.536(6) . ?
C77 C78 1.388(6) . ?
C78 C79 1.388(6) . ?
C78 C96 1.532(6) . ?
C80 C83 1.500(7) . ?
C80 C81 1.525(6) . ?
C80 C82 1.558(7) . ?
C84 C85 1.518(7) . ?
C85 C86 1.520(7) . ?
C85 C87 1.523(7) . ?
C88 C91 1.426(8) . ?
C88 C90 1.502(8) . ?
C88 C89 1.517(8) . ?
C92 C93 1.477(7) . ?
C92 C94 1.489(7) . ?
C92 C95 1.537(8) . ?
C96 C98 1.483(7) . ?
C96 C97 1.518(7) . ?
C96 C99 1.580(8) . ?
C100 C103 1.527(6) . ?
C100 C102 1.533(6) . ?
C100 C101 1.537(6) . ?
C104 F3 1.296(6) . ?
C104 F2 1.323(6) . ?
C104 F1 1.330(7) . ?
C104 S1 1.809(5) . ?
C150 C251 1.529(9) . ?
C153 C252 1.512(8) . ?
C153 C154 1.520(8) . ?
C154 C155 1.530(9) . ?
C160 C261 1.469(10) . ?
C163 C164 1.471(10) . ?
C163 C262 1.495(10) . ?
C164 C165 1.495(10) . ?
C251 C252 1.515(8) . ?
C261 C262 1.445(10) . ?
O2 S1 1.565(3) . ?
O3 S1 1.407(4) . ?
O4 S1 1.403(3) . ?

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
O1 C1 C7 120.5(4) . . ?
O1 C1 C2 122.2(4) . . ?
C7 C1 C2 116.5(4) . . ?
C8 C2 C3 122.1(4) . . ?
C8 C2 C1 113.5(4) . . ?
C3 C2 C1 124.4(3) . . ?
C2 C3 C11 115.9(3) . . ?
C2 C3 C4 124.0(4) . . ?
C11 C3 C4 119.7(3) . . ?
C5 C4 C22 118.1(3) . . ?
C5 C4 C3 125.8(3) . . ?
C22 C4 C3 116.1(3) . . ?
C34 C5 C4 118.8(3) . . ?
C34 C5 C6 115.0(3) . . ?
C4 C5 C6 125.9(3) . . ?
C7 C6 C15 116.1(4) . . ?
C7 C6 C5 124.0(4) . . ?
C15 C6 C5 119.8(3) . . ?
C12 C7 C6 121.8(4) . . ?
C12 C7 C1 116.5(4) . . ?
C6 C7 C1 121.5(4) . . ?
C2 C8 C9 120.6(4) . . ?
C10 C9 C8 119.1(4) . . ?
C9 C10 C11 122.1(4) . . ?
C10 C11 C3 119.9(4) . . ?
C10 C11 C18 119.1(4) . . ?
C3 C11 C18 120.6(3) . . ?
C13 C12 C7 120.3(4) . . ?
C14 C13 C12 118.8(4) . . ?
C13 C14 C15 121.8(4) . . ?
C14 C15 C6 119.4(4) . . ?
C14 C15 C37 120.3(4) . . ?
C6 C15 C37 119.7(3) . . ?
C21 C16 C17 116.9(4) . . ?
C21 C16 C80 119.6(4) . . ?
C17 C16 C80 123.2(4) . . ?
C16 C17 C18 122.2(4) . . ?
C17 C18 C19 119.9(4) . . ?
C17 C18 C11 122.0(4) . . ?
C19 C18 C11 117.8(4) . . ?
C18 C19 C20 118.5(3) . . ?
C18 C19 C22 120.8(4) . . ?
C20 C19 C22 120.6(3) . . ?
C21 C20 C19 119.2(3) . . ?
C21 C20 C23 120.9(4) . . ?
C19 C20 C23 119.9(3) . . ?
C16 C21 C20 123.0(4) . . ?
C29 C22 C4 120.7(4) . . ?
C29 C22 C19 118.3(3) . . ?
C4 C22 C19 120.8(3) . . ?
C28 C23 C24 118.1(3) . . ?
C28 C23 C20 119.8(3) . . ?
C24 C23 C20 122.1(3) . . ?
C25 C24 C23 122.3(4) . . ?
C24 C25 C26 121.2(4) . . ?
C25 C26 C27 117.8(3) . . ?
C25 C26 C42 123.0(3) . . ?
C27 C26 C42 119.2(3) . . ?
C26 C27 C32 120.3(3) . . ?
C26 C27 C28 120.3(3) . . ?
C32 C27 C28 119.4(3) . . ?
C23 C28 C27 120.0(3) . . ?
C23 C28 C29 119.7(3) . . ?
C27 C28 C29 120.3(3) . . ?
C30 C29 C22 119.8(3) . . ?
C30 C29 C28 119.2(3) . . ?
C22 C29 C28 121.0(3) . . ?
C29 C30 C34 119.2(3) . . ?
C29 C30 C31 120.3(3) . . ?
C34 C30 C31 120.5(3) . . ?
C36 C31 C32 120.2(3) . . ?
C36 C31 C30 119.6(3) . . ?
C32 C31 C30 120.2(3) . . ?
C47 C32 C31 118.9(3) . . ?
C47 C32 C27 121.0(3) . . ?
C31 C32 C27 119.9(3) . . ?
C37 C33 C35 118.8(3) . . ?
C37 C33 C34 120.4(3) . . ?
C35 C33 C34 120.4(3) . . ?
C5 C34 C30 121.4(3) . . ?
C5 C34 C33 121.9(3) . . ?
C30 C34 C33 116.5(3) . . ?
C39 C35 C33 119.1(3) . . ?
C39 C35 C36 120.8(3) . . ?
C33 C35 C36 119.6(3) . . ?
C31 C36 C51 119.4(3) . . ?
C31 C36 C35 115.8(3) . . ?
C51 C36 C35 124.1(3) . . ?
C38 C37 C33 119.5(3) . . ?
C38 C37 C15 123.5(3) . . ?
C33 C37 C15 116.8(3) . . ?
C37 C38 C40 122.0(4) . . ?
C40 C39 C35 122.6(4) . . ?
C39 C40 C38 117.3(4) . . ?
C39 C40 C100 120.9(3) . . ?
C38 C40 C100 121.6(3) . . ?
C46 C41 C42 124.8(4) . . ?
C46 C41 O2 114.4(3) . . ?
C42 C41 O2 120.8(3) . . ?
C41 C42 C43 114.0(3) . . ?
C41 C42 C26 126.1(3) . . ?
C43 C42 C26 119.9(3) . . ?
C44 C43 C42 121.4(3) . . ?
C44 C43 C47 119.1(3) . . ?
C42 C43 C47 119.5(3) . . ?
C45 C44 C43 120.6(3) . . ?
C45 C44 C50 119.1(3) . . ?
C43 C44 C50 120.3(3) . . ?
C46 C45 C44 117.8(3) . . ?
C46 C45 C61 120.7(3) . . ?
C44 C45 C61 121.5(3) . . ?
C41 C46 C45 121.4(4) . . ?
C32 C47 C48 119.7(3) . . ?
C32 C47 C43 119.8(3) . . ?
C48 C47 C43 120.5(3) . . ?
C51 C48 C47 120.0(3) . . ?
C51 C48 C49 120.2(3) . . ?
C47 C48 C49 119.7(3) . . ?
C50 C49 C54 120.2(3) . . ?
C50 C49 C48 120.2(3) . . ?
C54 C49 C48 119.5(3) . . ?
C49 C50 C65 119.6(3) . . ?
C49 C50 C44 120.1(3) . . ?
C65 C50 C44 120.3(3) . . ?
C48 C51 C36 118.5(3) . . ?
C48 C51 C52 118.8(3) . . ?
C36 C51 C52 122.6(3) . . ?
C55 C52 C53 118.2(3) . . ?
C55 C52 C51 122.7(3) . . ?
C53 C52 C51 119.1(3) . . ?
C52 C53 C58 119.4(3) . . ?
C52 C53 C54 119.8(3) . . ?
C58 C53 C54 120.7(3) . . ?
C49 C54 C69 120.0(3) . . ?
C49 C54 C53 120.2(3) . . ?
C69 C54 C53 119.7(3) . . ?
C56 C55 C52 122.9(4) . . ?
C55 C56 C57 117.6(4) . . ?
C55 C56 C85 120.9(4) . . ?
C57 C56 C85 121.5(4) . . ?
C58 C57 C56 122.6(4) . . ?
C57 C58 C53 119.0(4) . . ?
C57 C58 C73 122.1(4) . . ?
C53 C58 C73 118.9(3) . . ?
C60 C59 C64 117.3(4) . . ?
C60 C59 C88 121.9(4) . . ?
C64 C59 C88 120.9(4) . . ?
C59 C60 C61 122.6(4) . . ?
C60 C61 C62 119.3(3) . . ?
C60 C61 C45 122.1(4) . . ?
C62 C61 C45 118.5(3) . . ?
C61 C62 C63 118.9(3) . . ?
C61 C62 C65 120.5(3) . . ?
C63 C62 C65 120.6(4) . . ?
C64 C63 C62 119.1(4) . . ?
C64 C63 C68 121.4(4) . . ?
C62 C63 C68 119.5(3) . . ?
C63 C64 C59 122.8(4) . . ?
C66 C65 C50 120.3(3) . . ?
C66 C65 C62 119.7(3) . . ?
C50 C65 C62 120.1(3) . . ?
C65 C66 C69 120.0(3) . . ?
C65 C66 C67 120.2(4) . . ?
C69 C66 C67 119.8(3) . . ?
C68 C67 C72 118.8(4) . . ?
C68 C67 C66 120.7(4) . . ?
C72 C67 C66 120.5(4) . . ?
C77 C68 C67 119.0(4) . . ?
C77 C68 C63 122.0(4) . . ?
C67 C68 C63 118.9(3) . . ?
C66 C69 C54 119.9(3) . . ?
C66 C69 C70 119.8(3) . . ?
C54 C69 C70 120.2(3) . . ?
C71 C70 C73 119.7(4) . . ?
C71 C70 C69 120.1(4) . . ?
C73 C70 C69 120.1(3) . . ?
C76 C71 C70 119.0(4) . . ?
C76 C71 C72 121.5(4) . . ?
C70 C71 C72 119.4(4) . . ?
C79 C72 C67 119.0(4) . . ?
C79 C72 C71 122.3(4) . . ?
C67 C72 C71 118.7(3) . . ?
C74 C73 C70 118.5(4) . . ?
C74 C73 C58 121.8(4) . . ?
C70 C73 C58 119.7(3) . . ?
C75 C74 C73 122.7(4) . . ?
C76 C75 C74 117.3(4) . . ?
C76 C75 C92 121.2(4) . . ?
C74 C75 C92 121.4(4) . . ?
C75 C76 C71 122.5(4) . . ?
C78 C77 C68 123.0(4) . . ?
C79 C78 C77 116.8(4) . . ?
C79 C78 C96 124.0(4) . . ?
C77 C78 C96 119.1(4) . . ?
C78 C79 C72 122.7(4) . . ?
C83 C80 C81 109.8(4) . . ?
C83 C80 C16 110.8(4) . . ?
C81 C80 C16 111.2(4) . . ?
C83 C80 C82 107.3(4) . . ?
C81 C80 C82 109.0(4) . . ?
C16 C80 C82 108.7(4) . . ?
C84 C85 C86 109.9(5) . . ?
C84 C85 C87 106.9(4) . . ?
C86 C85 C87 107.9(4) . . ?
C84 C85 C56 110.9(4) . . ?
C86 C85 C56 109.0(4) . . ?
C87 C85 C56 112.2(4) . . ?
C91 C88 C90 107.7(7) . . ?
C91 C88 C89 114.7(7) . . ?
C90 C88 C89 101.6(6) . . ?
C91 C88 C59 110.2(4) . . ?
C90 C88 C59 111.3(4) . . ?
C89 C88 C59 111.0(4) . . ?
C93 C92 C94 112.7(6) . . ?
C93 C92 C75 107.7(4) . . ?
C94 C92 C75 111.7(4) . . ?
C93 C92 C95 108.2(6) . . ?
C94 C92 C95 104.9(5) . . ?
C75 C92 C95 111.5(4) . . ?
C98 C96 C97 111.5(4) . . ?
C98 C96 C78 113.3(4) . . ?
C97 C96 C78 110.4(4) . . ?
C98 C96 C99 106.6(5) . . ?
C97 C96 C99 107.5(4) . . ?
C78 C96 C99 107.1(4) . . ?
C103 C100 C40 111.7(3) . . ?
C103 C100 C102 109.1(3) . . ?
C40 C100 C102 107.1(3) . . ?
C103 C100 C101 108.8(3) . . ?
C40 C100 C101 111.8(3) . . ?
C102 C100 C101 108.2(3) . . ?
F3 C104 F2 108.9(4) . . ?
F3 C104 F1 107.6(5) . . ?
F2 C104 F1 106.7(4) . . ?
F3 C104 S1 112.0(4) . . ?
F2 C104 S1 109.5(4) . . ?
F1 C104 S1 111.8(4) . . ?
C252 C153 C154 114.3(5) . . ?
C153 C154 C155 114.2(5) . . ?
C164 C163 C262 117.7(7) . . ?
C163 C164 C165 119.5(7) . . ?
C252 C251 C150 114.0(5) . . ?
C153 C252 C251 113.9(5) . . ?
C262 C261 C160 118.4(7) . . ?
C261 C262 C163 120.0(7) . . ?
C41 O2 S1 120.1(2) . . ?
O4 S1 O3 123.0(2) . . ?
O4 S1 O2 111.56(17) . . ?
O3 S1 O2 106.4(2) . . ?
O4 S1 C104 107.7(2) . . ?
O3 S1 C104 103.9(2) . . ?
O2 S1 C104 102.2(2) . . ?

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
O1 C1 C2 C8 44.7(6) . . . . ?
C7 C1 C2 C8 -125.5(4) . . . . ?
O1 C1 C2 C3 -138.7(4) . . . . ?
C7 C1 C2 C3 51.0(5) . . . . ?
C8 C2 C3 C11 -2.5(6) . . . . ?
C1 C2 C3 C11 -178.8(4) . . . . ?
C8 C2 C3 C4 -175.7(4) . . . . ?
C1 C2 C3 C4 8.0(6) . . . . ?
C2 C3 C4 C5 -27.7(6) . . . . ?
C11 C3 C4 C5 159.4(4) . . . . ?
C2 C3 C4 C22 153.9(4) . . . . ?
C11 C3 C4 C22 -19.0(5) . . . . ?
C22 C4 C5 C34 -7.3(5) . . . . ?
C3 C4 C5 C34 174.3(4) . . . . ?
C22 C4 C5 C6 165.7(4) . . . . ?
C3 C4 C5 C6 -12.7(6) . . . . ?
C34 C5 C6 C7 -152.7(4) . . . . ?
C4 C5 C6 C7 34.1(6) . . . . ?
C34 C5 C6 C15 23.4(5) . . . . ?
C4 C5 C6 C15 -149.8(4) . . . . ?
C15 C6 C7 C12 11.1(6) . . . . ?
C5 C6 C7 C12 -172.7(4) . . . . ?
C15 C6 C7 C1 -164.0(4) . . . . ?
C5 C6 C7 C1 12.2(6) . . . . ?
O1 C1 C7 C12 -51.5(5) . . . . ?
C2 C1 C7 C12 118.9(4) . . . . ?
O1 C1 C7 C6 123.9(4) . . . . ?
C2 C1 C7 C6 -65.7(5) . . . . ?
C3 C2 C8 C9 -1.6(7) . . . . ?
C1 C2 C8 C9 175.1(4) . . . . ?
C2 C8 C9 C10 3.6(7) . . . . ?
C8 C9 C10 C11 -1.5(7) . . . . ?
C9 C10 C11 C3 -2.7(7) . . . . ?
C9 C10 C11 C18 170.3(4) . . . . ?
C2 C3 C11 C10 4.5(6) . . . . ?
C4 C3 C11 C10 178.0(4) . . . . ?
C2 C3 C11 C18 -168.3(4) . . . . ?
C4 C3 C11 C18 5.1(6) . . . . ?
C6 C7 C12 C13 0.3(7) . . . . ?
C1 C7 C12 C13 175.6(4) . . . . ?
C7 C12 C13 C14 -8.4(7) . . . . ?
C12 C13 C14 C15 4.7(7) . . . . ?
C13 C14 C15 C6 7.2(6) . . . . ?
C13 C14 C15 C37 -163.7(4) . . . . ?
C7 C6 C15 C14 -14.6(6) . . . . ?
C5 C6 C15 C14 169.1(4) . . . . ?
C7 C6 C15 C37 156.3(4) . . . . ?
C5 C6 C15 C37 -20.1(6) . . . . ?
C21 C16 C17 C18 -1.1(7) . . . . ?
C80 C16 C17 C18 173.0(4) . . . . ?
C16 C17 C18 C19 5.2(6) . . . . ?
C16 C17 C18 C11 -168.4(4) . . . . ?
C10 C11 C18 C17 13.3(6) . . . . ?
C3 C11 C18 C17 -173.8(4) . . . . ?
C10 C11 C18 C19 -160.4(4) . . . . ?
C3 C11 C18 C19 12.5(6) . . . . ?
C17 C18 C19 C20 -6.2(6) . . . . ?
C11 C18 C19 C20 167.7(4) . . . . ?
C17 C18 C19 C22 170.2(4) . . . . ?
C11 C18 C19 C22 -15.9(6) . . . . ?
C18 C19 C20 C21 3.3(6) . . . . ?
C22 C19 C20 C21 -173.1(4) . . . . ?
C18 C19 C20 C23 -178.1(3) . . . . ?
C22 C19 C20 C23 5.5(6) . . . . ?
C17 C16 C21 C20 -1.9(7) . . . . ?
C80 C16 C21 C20 -176.2(4) . . . . ?
C19 C20 C21 C16 0.7(6) . . . . ?
C23 C20 C21 C16 -177.9(4) . . . . ?
C5 C4 C22 C29 13.1(5) . . . . ?
C3 C4 C22 C29 -168.3(3) . . . . ?
C5 C4 C22 C19 -162.6(3) . . . . ?
C3 C4 C22 C19 15.9(5) . . . . ?
C18 C19 C22 C29 -174.4(3) . . . . ?
C20 C19 C22 C29 1.9(5) . . . . ?
C18 C19 C22 C4 1.4(6) . . . . ?
C20 C19 C22 C4 177.8(3) . . . . ?
C21 C20 C23 C28 171.2(4) . . . . ?
C19 C20 C23 C28 -7.4(6) . . . . ?
C21 C20 C23 C24 -9.0(6) . . . . ?
C19 C20 C23 C24 172.4(4) . . . . ?
C28 C23 C24 C25 -3.4(6) . . . . ?
C20 C23 C24 C25 176.8(4) . . . . ?
C23 C24 C25 C26 -0.3(6) . . . . ?
C24 C25 C26 C27 4.1(6) . . . . ?
C24 C25 C26 C42 -177.5(4) . . . . ?
C25 C26 C27 C32 176.6(3) . . . . ?
C42 C26 C27 C32 -1.9(5) . . . . ?
C25 C26 C27 C28 -4.2(5) . . . . ?
C42 C26 C27 C28 177.3(3) . . . . ?
C24 C23 C28 C27 3.2(5) . . . . ?
C20 C23 C28 C27 -177.0(3) . . . . ?
C24 C23 C28 C29 -178.1(3) . . . . ?
C20 C23 C28 C29 1.7(5) . . . . ?
C26 C27 C28 C23 0.6(5) . . . . ?
C32 C27 C28 C23 179.9(3) . . . . ?
C26 C27 C28 C29 -178.1(3) . . . . ?
C32 C27 C28 C29 1.1(5) . . . . ?
C4 C22 C29 C30 -5.5(5) . . . . ?
C19 C22 C29 C30 170.3(3) . . . . ?
C4 C22 C29 C28 176.5(3) . . . . ?
C19 C22 C29 C28 -7.7(5) . . . . ?
C23 C28 C29 C30 -172.1(3) . . . . ?
C27 C28 C29 C30 6.6(5) . . . . ?
C23 C28 C29 C22 5.9(5) . . . . ?
C27 C28 C29 C22 -175.4(3) . . . . ?
C22 C29 C30 C34 -7.8(5) . . . . ?
C28 C29 C30 C34 170.2(3) . . . . ?
C22 C29 C30 C31 174.0(3) . . . . ?
C28 C29 C30 C31 -8.0(5) . . . . ?
C29 C30 C31 C36 -179.0(3) . . . . ?
C34 C30 C31 C36 2.8(5) . . . . ?
C29 C30 C31 C32 1.6(5) . . . . ?
C34 C30 C31 C32 -176.6(3) . . . . ?
C36 C31 C32 C47 1.3(5) . . . . ?
C30 C31 C32 C47 -179.3(3) . . . . ?
C36 C31 C32 C27 -173.1(3) . . . . ?
C30 C31 C32 C27 6.3(5) . . . . ?
C26 C27 C32 C47 -2.6(5) . . . . ?
C28 C27 C32 C47 178.2(3) . . . . ?
C26 C27 C32 C31 171.7(3) . . . . ?
C28 C27 C32 C31 -7.5(5) . . . . ?
C4 C5 C34 C30 -5.9(5) . . . . ?
C6 C5 C34 C30 -179.6(3) . . . . ?
C4 C5 C34 C33 168.2(4) . . . . ?
C6 C5 C34 C33 -5.6(5) . . . . ?
C29 C30 C34 C5 13.7(5) . . . . ?
C31 C30 C34 C5 -168.1(3) . . . . ?
C29 C30 C34 C33 -160.7(3) . . . . ?
C31 C30 C34 C33 17.5(5) . . . . ?
C37 C33 C34 C5 -16.2(5) . . . . ?
C35 C33 C34 C5 170.6(3) . . . . ?
C37 C33 C34 C30 158.1(3) . . . . ?
C35 C33 C34 C30 -15.0(5) . . . . ?
C37 C33 C35 C39 -8.9(5) . . . . ?
C34 C33 C35 C39 164.4(3) . . . . ?
C37 C33 C35 C36 179.4(3) . . . . ?
C34 C33 C35 C36 -7.4(5) . . . . ?
C32 C31 C36 C51 -16.7(5) . . . . ?
C30 C31 C36 C51 163.9(3) . . . . ?
C32 C31 C36 C35 154.4(3) . . . . ?
C30 C31 C36 C35 -25.0(5) . . . . ?
C39 C35 C36 C31 -144.1(4) . . . . ?
C33 C35 C36 C31 27.5(5) . . . . ?
C39 C35 C36 C51 26.5(6) . . . . ?
C33 C35 C36 C51 -161.9(4) . . . . ?
C35 C33 C37 C38 8.8(5) . . . . ?
C34 C33 C37 C38 -164.5(4) . . . . ?
C35 C33 C37 C15 -167.1(3) . . . . ?
C34 C33 C37 C15 19.7(5) . . . . ?
C14 C15 C37 C38 -6.7(6) . . . . ?
C6 C15 C37 C38 -177.4(4) . . . . ?
C14 C15 C37 C33 169.0(4) . . . . ?
C6 C15 C37 C33 -1.8(5) . . . . ?
C33 C37 C38 C40 -1.8(6) . . . . ?
C15 C37 C38 C40 173.7(4) . . . . ?
C33 C35 C39 C40 2.0(6) . . . . ?
C36 C35 C39 C40 173.6(3) . . . . ?
C35 C39 C40 C38 4.8(6) . . . . ?
C35 C39 C40 C100 -171.1(3) . . . . ?
C37 C38 C40 C39 -5.0(6) . . . . ?
C37 C38 C40 C100 171.0(4) . . . . ?
C46 C41 C42 C43 3.4(6) . . . . ?
O2 C41 C42 C43 -180.0(3) . . . . ?
C46 C41 C42 C26 -176.1(4) . . . . ?
O2 C41 C42 C26 0.6(6) . . . . ?
C25 C26 C42 C41 6.3(6) . . . . ?
C27 C26 C42 C41 -175.4(4) . . . . ?
C25 C26 C42 C43 -173.1(3) . . . . ?
C27 C26 C42 C43 5.3(5) . . . . ?
C41 C42 C43 C44 -1.8(5) . . . . ?
C26 C42 C43 C44 177.6(3) . . . . ?
C41 C42 C43 C47 176.4(3) . . . . ?
C26 C42 C43 C47 -4.2(5) . . . . ?
C42 C43 C44 C45 0.2(5) . . . . ?
C47 C43 C44 C45 -178.0(3) . . . . ?
C42 C43 C44 C50 -179.2(3) . . . . ?
C47 C43 C44 C50 2.6(5) . . . . ?
C43 C44 C45 C46 0.2(5) . . . . ?
C50 C44 C45 C46 179.6(3) . . . . ?
C43 C44 C45 C61 178.1(3) . . . . ?
C50 C44 C45 C61 -2.4(5) . . . . ?
C42 C41 C46 C45 -3.2(6) . . . . ?
O2 C41 C46 C45 180.0(3) . . . . ?
C44 C45 C46 C41 1.2(6) . . . . ?
C61 C45 C46 C41 -176.8(4) . . . . ?
C31 C32 C47 C48 9.8(5) . . . . ?
C27 C32 C47 C48 -175.8(3) . . . . ?
C31 C32 C47 C43 -170.6(3) . . . . ?
C27 C32 C47 C43 3.7(5) . . . . ?
C44 C43 C47 C32 178.0(3) . . . . ?
C42 C43 C47 C32 -0.3(5) . . . . ?
C44 C43 C47 C48 -2.5(5) . . . . ?
C42 C43 C47 C48 179.3(3) . . . . ?
C32 C47 C48 C51 -5.6(5) . . . . ?
C43 C47 C48 C51 174.9(3) . . . . ?
C32 C47 C48 C49 178.8(3) . . . . ?
C43 C47 C48 C49 -0.7(5) . . . . ?
C51 C48 C49 C50 -171.7(3) . . . . ?
C47 C48 C49 C50 3.9(5) . . . . ?
C51 C48 C49 C54 6.1(5) . . . . ?
C47 C48 C49 C54 -178.3(3) . . . . ?
C54 C49 C50 C65 -2.6(5) . . . . ?
C48 C49 C50 C65 175.3(3) . . . . ?
C54 C49 C50 C44 178.3(3) . . . . ?
C48 C49 C50 C44 -3.8(5) . . . . ?
C45 C44 C50 C49 -178.9(3) . . . . ?
C43 C44 C50 C49 0.6(5) . . . . ?
C45 C44 C50 C65 2.0(5) . . . . ?
C43 C44 C50 C65 -178.5(3) . . . . ?
C47 C48 C51 C36 -9.6(5) . . . . ?
C49 C48 C51 C36 166.0(3) . . . . ?
C47 C48 C51 C52 167.8(3) . . . . ?
C49 C48 C51 C52 -16.6(5) . . . . ?
C31 C36 C51 C48 20.8(5) . . . . ?
C35 C36 C51 C48 -149.5(4) . . . . ?
C31 C36 C51 C52 -156.5(3) . . . . ?
C35 C36 C51 C52 33.2(5) . . . . ?
C48 C51 C52 C55 -160.9(4) . . . . ?
C36 C51 C52 C55 16.4(6) . . . . ?
C48 C51 C52 C53 15.2(5) . . . . ?
C36 C51 C52 C53 -167.4(3) . . . . ?
C55 C52 C53 C58 -5.3(5) . . . . ?
C51 C52 C53 C58 178.3(3) . . . . ?
C55 C52 C53 C54 173.0(3) . . . . ?
C51 C52 C53 C54 -3.4(5) . . . . ?
C50 C49 C54 C69 1.2(5) . . . . ?
C48 C49 C54 C69 -176.7(3) . . . . ?
C50 C49 C54 C53 -176.2(3) . . . . ?
C48 C49 C54 C53 6.0(5) . . . . ?
C52 C53 C54 C49 -7.2(5) . . . . ?
C58 C53 C54 C49 171.1(3) . . . . ?
C52 C53 C54 C69 175.5(3) . . . . ?
C58 C53 C54 C69 -6.3(5) . . . . ?
C53 C52 C55 C56 6.1(6) . . . . ?
C51 C52 C55 C56 -177.7(4) . . . . ?
C52 C55 C56 C57 -1.8(6) . . . . ?
C52 C55 C56 C85 176.4(4) . . . . ?
C55 C56 C57 C58 -3.4(6) . . . . ?
C85 C56 C57 C58 178.4(4) . . . . ?
C56 C57 C58 C53 4.0(6) . . . . ?
C56 C57 C58 C73 -175.7(4) . . . . ?
C52 C53 C58 C57 0.5(5) . . . . ?
C54 C53 C58 C57 -177.7(3) . . . . ?
C52 C53 C58 C73 -179.8(3) . . . . ?
C54 C53 C58 C73 1.9(5) . . . . ?
C64 C59 C60 C61 1.4(6) . . . . ?
C88 C59 C60 C61 -177.7(4) . . . . ?
C59 C60 C61 C62 0.1(6) . . . . ?
C59 C60 C61 C45 176.9(4) . . . . ?
C46 C45 C61 C60 1.6(6) . . . . ?
C44 C45 C61 C60 -176.3(4) . . . . ?
C46 C45 C61 C62 178.4(4) . . . . ?
C44 C45 C61 C62 0.5(5) . . . . ?
C60 C61 C62 C63 -0.2(6) . . . . ?
C45 C61 C62 C63 -177.1(3) . . . . ?
C60 C61 C62 C65 178.7(4) . . . . ?
C45 C61 C62 C65 1.8(5) . . . . ?
C61 C62 C63 C64 -1.2(6) . . . . ?
C65 C62 C63 C64 179.9(4) . . . . ?
C61 C62 C63 C68 177.5(3) . . . . ?
C65 C62 C63 C68 -1.5(6) . . . . ?
C62 C63 C64 C59 2.9(6) . . . . ?
C68 C63 C64 C59 -175.7(4) . . . . ?
C60 C59 C64 C63 -3.0(6) . . . . ?
C88 C59 C64 C63 176.2(4) . . . . ?
C49 C50 C65 C66 1.2(5) . . . . ?
C44 C50 C65 C66 -179.7(3) . . . . ?
C49 C50 C65 C62 -178.8(3) . . . . ?
C44 C50 C65 C62 0.3(5) . . . . ?
C61 C62 C65 C66 177.7(3) . . . . ?
C63 C62 C65 C66 -3.4(6) . . . . ?
C61 C62 C65 C50 -2.2(6) . . . . ?
C63 C62 C65 C50 176.7(3) . . . . ?
C50 C65 C66 C69 1.5(6) . . . . ?
C62 C65 C66 C69 -178.4(3) . . . . ?
C50 C65 C66 C67 -176.8(3) . . . . ?
C62 C65 C66 C67 3.3(5) . . . . ?
C65 C66 C67 C68 1.8(6) . . . . ?
C69 C66 C67 C68 -176.5(4) . . . . ?
C65 C66 C67 C72 179.2(4) . . . . ?
C69 C66 C67 C72 0.9(6) . . . . ?
C72 C67 C68 C77 -6.2(6) . . . . ?
C66 C67 C68 C77 171.3(4) . . . . ?
C72 C67 C68 C63 176.0(4) . . . . ?
C66 C67 C68 C63 -6.6(6) . . . . ?
C64 C63 C68 C77 7.2(6) . . . . ?
C62 C63 C68 C77 -171.4(4) . . . . ?
C64 C63 C68 C67 -175.0(4) . . . . ?
C62 C63 C68 C67 6.4(6) . . . . ?
C65 C66 C69 C54 -2.9(5) . . . . ?
C67 C66 C69 C54 175.4(3) . . . . ?
C65 C66 C69 C70 173.0(3) . . . . ?
C67 C66 C69 C70 -8.7(5) . . . . ?
C49 C54 C69 C66 1.6(5) . . . . ?
C53 C54 C69 C66 178.9(3) . . . . ?
C49 C54 C69 C70 -174.3(3) . . . . ?
C53 C54 C69 C70 3.0(5) . . . . ?
C66 C69 C70 C71 4.8(6) . . . . ?
C54 C69 C70 C71 -179.3(3) . . . . ?
C66 C69 C70 C73 -171.2(3) . . . . ?
C54 C69 C70 C73 4.7(6) . . . . ?
C73 C70 C71 C76 6.5(6) . . . . ?
C69 C70 C71 C76 -169.6(4) . . . . ?
C73 C70 C71 C72 -177.3(4) . . . . ?
C69 C70 C71 C72 6.6(6) . . . . ?
C68 C67 C72 C79 7.5(6) . . . . ?
C66 C67 C72 C79 -169.9(4) . . . . ?
C68 C67 C72 C71 -172.1(4) . . . . ?
C66 C67 C72 C71 10.5(6) . . . . ?
C76 C71 C72 C79 -17.7(6) . . . . ?
C70 C71 C72 C79 166.2(4) . . . . ?
C76 C71 C72 C67 161.9(4) . . . . ?
C70 C71 C72 C67 -14.2(6) . . . . ?
C71 C70 C73 C74 -6.9(6) . . . . ?
C69 C70 C73 C74 169.2(4) . . . . ?
C71 C70 C73 C58 175.0(3) . . . . ?
C69 C70 C73 C58 -9.0(6) . . . . ?
C57 C58 C73 C74 7.3(6) . . . . ?
C53 C58 C73 C74 -172.3(4) . . . . ?
C57 C58 C73 C70 -174.6(4) . . . . ?
C53 C58 C73 C70 5.8(5) . . . . ?
C70 C73 C74 C75 2.4(6) . . . . ?
C58 C73 C74 C75 -179.5(4) . . . . ?
C73 C74 C75 C76 2.5(6) . . . . ?
C73 C74 C75 C92 -174.0(4) . . . . ?
C74 C75 C76 C71 -3.0(6) . . . . ?
C92 C75 C76 C71 173.6(4) . . . . ?
C70 C71 C76 C75 -1.5(6) . . . . ?
C72 C71 C76 C75 -177.6(4) . . . . ?
C67 C68 C77 C78 -0.8(6) . . . . ?
C63 C68 C77 C78 177.0(4) . . . . ?
C68 C77 C78 C79 6.2(7) . . . . ?
C68 C77 C78 C96 -171.5(4) . . . . ?
C77 C78 C79 C72 -4.7(7) . . . . ?
C96 C78 C79 C72 172.9(4) . . . . ?
C67 C72 C79 C78 -2.1(6) . . . . ?
C71 C72 C79 C78 177.5(4) . . . . ?
C21 C16 C80 C83 -49.1(6) . . . . ?
C17 C16 C80 C83 137.0(5) . . . . ?
C21 C16 C80 C81 -171.5(4) . . . . ?
C17 C16 C80 C81 14.6(6) . . . . ?
C21 C16 C80 C82 68.5(5) . . . . ?
C17 C16 C80 C82 -105.4(5) . . . . ?
C55 C56 C85 C84 42.3(6) . . . . ?
C57 C56 C85 C84 -139.5(5) . . . . ?
C55 C56 C85 C86 -78.8(5) . . . . ?
C57 C56 C85 C86 99.3(5) . . . . ?
C55 C56 C85 C87 161.7(4) . . . . ?
C57 C56 C85 C87 -20.1(6) . . . . ?
C60 C59 C88 C91 -87.4(7) . . . . ?
C64 C59 C88 C91 93.5(7) . . . . ?
C60 C59 C88 C90 32.0(7) . . . . ?
C64 C59 C88 C90 -147.2(6) . . . . ?
C60 C59 C88 C89 144.4(6) . . . . ?
C64 C59 C88 C89 -34.7(7) . . . . ?
C76 C75 C92 C93 -92.5(6) . . . . ?
C74 C75 C92 C93 83.9(6) . . . . ?
C76 C75 C92 C94 143.2(5) . . . . ?
C74 C75 C92 C94 -40.4(6) . . . . ?
C76 C75 C92 C95 26.1(7) . . . . ?
C74 C75 C92 C95 -157.5(5) . . . . ?
C79 C78 C96 C98 1.3(7) . . . . ?
C77 C78 C96 C98 178.9(5) . . . . ?
C79 C78 C96 C97 127.2(5) . . . . ?
C77 C78 C96 C97 -55.2(6) . . . . ?
C79 C78 C96 C99 -116.0(5) . . . . ?
C77 C78 C96 C99 61.5(6) . . . . ?
C39 C40 C100 C103 -150.9(4) . . . . ?
C38 C40 C100 C103 33.3(5) . . . . ?
C39 C40 C100 C102 89.6(4) . . . . ?
C38 C40 C100 C102 -86.1(4) . . . . ?
C39 C40 C100 C101 -28.8(5) . . . . ?
C38 C40 C100 C101 155.4(4) . . . . ?
C252 C153 C154 C155 -175.0(5) . . . . ?
C262 C163 C164 C165 -173.9(7) . . . . ?
C154 C153 C252 C251 174.8(5) . . . . ?
C150 C251 C252 C153 -177.5(5) . . . . ?
C160 C261 C262 C163 -176.9(7) . . . . ?
C164 C163 C262 C261 -177.8(7) . . . . ?
C46 C41 O2 S1 -87.2(4) . . . . ?
C42 C41 O2 S1 95.8(4) . . . . ?
C41 O2 S1 O4 -16.8(3) . . . . ?
C41 O2 S1 O3 -153.3(3) . . . . ?
C41 O2 S1 C104 98.0(3) . . . . ?
F3 C104 S1 O4 162.8(4) . . . . ?
F2 C104 S1 O4 -76.3(4) . . . . ?
F1 C104 S1 O4 41.8(4) . . . . ?
F3 C104 S1 O3 -65.4(5) . . . . ?
F2 C104 S1 O3 55.5(4) . . . . ?
F1 C104 S1 O3 173.7(4) . . . . ?
F3 C104 S1 O2 45.2(5) . . . . ?
F2 C104 S1 O2 166.1(3) . . . . ?
F1 C104 S1 O2 -75.8(4) . . . . ?

_refine_diff_density_max         1.082
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.073


# start Validation Reply Form
_vrf_THETM01_shelx               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: A full set of data was collected, however at very high 
angle only noise was mainly observed and this data was omitted.
;
_vrf_PLAT213_shelx               
;
PROBLEM: Atom C91             has ADP max/min Ratio .....        4.6 prolat
RESPONSE: This series of alerts is due mainly to the t-butyl and the 
CF3 groups in the molecule.
;
_vrf_PLAT220_shelx               
;
PROBLEM: Non-Solvent Resd 1   C   Ueq(max)/Ueq(min) Range       10.0 Ratio 
RESPONSE: This is due to the t-butyl groups in the molecule.
;
_vrf_PLAT242_shelx               
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C88 Check 
RESPONSE: These alertss are due mainly to the t-butyl and the CF3 groups 
in the molecule.
;
# end Validation Reply Form

