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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1858281'
_audit_update_record             
;
2018-07-25 deposited with the CCDC.
2018-09-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C109 H114 Cl2 O10'
_chemical_formula_weight         1654.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   19.3435(9)
_cell_length_b                   25.2081(11)
_cell_length_c                   20.5824(14)
_cell_angle_alpha                90
_cell_angle_beta                 110.810(8)
_cell_angle_gamma                90
_cell_volume                     9381.5(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    22456
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      27.43

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_F_000             3528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.128
_shelx_estimated_absorpt_T_min   0.972
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.413
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            64186
_diffrn_reflns_av_unetI/netI     0.0929
_diffrn_reflns_av_R_equivalents  0.0815
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.019
_diffrn_reflns_theta_max         27.441
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             21224
_reflns_number_gt                9455
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1822P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         21224
_refine_ls_number_parameters     1092
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.1948
_refine_ls_R_factor_gt           0.0977
_refine_ls_wR_factor_ref         0.3362
_refine_ls_wR_factor_gt          0.2708
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.047
_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
Cl1 Cl 0.33576(10) 0.55642(8) 0.20798(9) 0.1138(6) Uani 1 1 d . . . . .
Cl2 Cl 0.16197(11) 0.55027(9) 0.29140(10) 0.1233(7) Uani 1 1 d . . . . .
O1 O 0.28700(14) 0.72082(10) 0.13667(12) 0.0434(6) Uani 1 1 d . . . . .
O2 O 0.00288(15) 0.65399(11) 0.10260(14) 0.0516(7) Uani 1 1 d . . . . .
O3 O 0.46500(15) 0.65767(12) 0.36575(14) 0.0539(7) Uani 1 1 d . . . . .
O4 O 0.18177(14) 0.71511(10) 0.34485(12) 0.0436(6) Uani 1 1 d . . . . .
O5 O 0.48330(14) 0.45675(10) 0.37050(13) 0.0467(6) Uani 1 1 d . . . . .
O6 O 0.31366(14) 0.56086(10) 0.49768(13) 0.0467(6) Uani 1 1 d . . . . .
O7 O 0.30716(14) 0.39893(11) 0.13671(13) 0.0501(7) Uani 1 1 d . . . . .
O8 O 0.22348(14) 0.38144(11) 0.36727(13) 0.0499(7) Uani 1 1 d . . . . .
O9 O 0.18478(14) 0.55557(10) -0.00935(13) 0.0470(6) Uani 1 1 d . . . . .
O10 O 0.04611(14) 0.44332(10) 0.14060(13) 0.0451(6) Uani 1 1 d . . . . .
C1 C 0.1085(2) 0.64835(13) 0.07119(17) 0.0372(8) Uani 1 1 d . . . . .
C2 C 0.1792(2) 0.66482(14) 0.07855(17) 0.0381(8) Uani 1 1 d . . . . .
H2 H 0.201834 0.651463 0.047824 0.046 Uiso 1 1 calc R U . . .
C3 C 0.2178(2) 0.70091(14) 0.13061(17) 0.0377(8) Uani 1 1 d . . . . .
C4 C 0.1873(2) 0.71839(13) 0.17803(17) 0.0358(8) Uani 1 1 d . . . . .
C5 C 0.1155(2) 0.70258(14) 0.16966(18) 0.0405(8) Uani 1 1 d . . . . .
H5 H 0.093479 0.714847 0.201447 0.049 Uiso 1 1 calc R U . . .
C6 C 0.0755(2) 0.66910(14) 0.11548(18) 0.0402(8) Uani 1 1 d . . . . .
C7 C 0.2308(2) 0.75277(14) 0.24021(16) 0.0371(8) Uani 1 1 d . . . . .
H7A H 0.262405 0.777772 0.226163 0.044 Uiso 1 1 calc R U . . .
H7B H 0.195897 0.773866 0.255114 0.044 Uiso 1 1 calc R U . . .
C8 C 0.2789(2) 0.71939(13) 0.30073(17) 0.0360(8) Uani 1 1 d . . . . .
C9 C 0.3506(2) 0.70506(14) 0.30564(17) 0.0389(8) Uani 1 1 d . . . . .
H9 H 0.369164 0.716919 0.271185 0.047 Uiso 1 1 calc R U . . .
C10 C 0.3944(2) 0.67417(15) 0.35940(19) 0.0421(9) Uani 1 1 d . . . . .
C11 C 0.37051(19) 0.65623(14) 0.41178(17) 0.0365(8) Uani 1 1 d . . . . .
C12 C 0.2990(2) 0.66997(14) 0.40732(17) 0.0385(8) Uani 1 1 d . . . . .
H12 H 0.281293 0.658444 0.442495 0.046 Uiso 1 1 calc R U . . .
C13 C 0.2530(2) 0.70046(14) 0.35186(17) 0.0373(8) Uani 1 1 d . . . . .
C14 C 0.4191(2) 0.62161(14) 0.47079(17) 0.0397(8) Uani 1 1 d . . . . .
H14A H 0.406336 0.627994 0.512662 0.048 Uiso 1 1 calc R U . . .
H14B H 0.471462 0.631751 0.481937 0.048 Uiso 1 1 calc R U . . .
C15 C 0.40988(19) 0.56260(14) 0.45258(16) 0.0360(8) Uani 1 1 d . . . . .
C16 C 0.45350(19) 0.53735(15) 0.42110(17) 0.0394(8) Uani 1 1 d . . . . .
H16 H 0.491210 0.556604 0.411866 0.047 Uiso 1 1 calc R U . . .
C17 C 0.4424(2) 0.48395(15) 0.40295(17) 0.0392(8) Uani 1 1 d . . . . .
C18 C 0.38908(19) 0.45462(14) 0.41678(17) 0.0371(8) Uani 1 1 d . . . . .
C19 C 0.3461(2) 0.47945(15) 0.44989(17) 0.0392(8) Uani 1 1 d . . . . .
H19 H 0.310008 0.459564 0.460898 0.047 Uiso 1 1 calc R U . . .
C20 C 0.3556(2) 0.53307(15) 0.46691(18) 0.0399(8) Uani 1 1 d . . . . .
C21 C 0.3747(2) 0.39674(14) 0.39391(18) 0.0407(8) Uani 1 1 d . . . . .
H21A H 0.421662 0.379994 0.395701 0.049 Uiso 1 1 calc R U . . .
H21B H 0.356366 0.377396 0.426405 0.049 Uiso 1 1 calc R U . . .
C22 C 0.3187(2) 0.39245(14) 0.32106(18) 0.0388(8) Uani 1 1 d . . . . .
C23 C 0.3404(2) 0.39672(14) 0.26350(18) 0.0416(9) Uani 1 1 d . . . . .
H23 H 0.391427 0.400750 0.270571 0.050 Uiso 1 1 calc R U . . .
C24 C 0.2892(2) 0.39522(15) 0.19595(18) 0.0406(8) Uani 1 1 d . . . . .
C25 C 0.2137(2) 0.38939(13) 0.18437(18) 0.0387(8) Uani 1 1 d . . . . .
C26 C 0.1914(2) 0.38430(14) 0.24112(18) 0.0416(9) Uani 1 1 d . . . . .
H26 H 0.140422 0.379860 0.233801 0.050 Uiso 1 1 calc R U . . .
C27 C 0.2430(2) 0.38562(14) 0.30898(19) 0.0404(8) Uani 1 1 d . . . . .
C28 C 0.1561(2) 0.39051(14) 0.11064(18) 0.0417(9) Uani 1 1 d . . . . .
H28A H 0.176629 0.372954 0.078436 0.050 Uiso 1 1 calc R U . . .
H28B H 0.111740 0.370439 0.109656 0.050 Uiso 1 1 calc R U . . .
C29 C 0.1340(2) 0.44689(14) 0.08636(17) 0.0379(8) Uani 1 1 d . . . . .
C30 C 0.1702(2) 0.47456(15) 0.04923(17) 0.0406(9) Uani 1 1 d . . . . .
H30 H 0.209023 0.457912 0.038673 0.049 Uiso 1 1 calc R U . . .
C31 C 0.1499(2) 0.52645(14) 0.02747(17) 0.0384(8) Uani 1 1 d . . . . .
C32 C 0.09217(19) 0.55139(14) 0.04056(17) 0.0378(8) Uani 1 1 d . . . . .
C33 C 0.0562(2) 0.52400(14) 0.07787(17) 0.0388(8) Uani 1 1 d . . . . .
H33 H 0.016543 0.540447 0.087243 0.047 Uiso 1 1 calc R U . . .
C34 C 0.0777(2) 0.47258(14) 0.10176(17) 0.0380(8) Uani 1 1 d . . . . .
C35 C 0.0690(2) 0.60757(14) 0.01588(18) 0.0397(8) Uani 1 1 d . . . . .
H35A H 0.014907 0.611187 0.003826 0.048 Uiso 1 1 calc R U . . .
H35B H 0.080326 0.614565 -0.026607 0.048 Uiso 1 1 calc R U . . .
C36 C 0.3050(2) 0.71746(17) 0.0746(2) 0.0529(10) Uani 1 1 d . . . . .
H36A H 0.261578 0.728171 0.033898 0.064 Uiso 1 1 calc R U . . .
H36B H 0.317419 0.680325 0.067480 0.064 Uiso 1 1 calc R U . . .
C37 C 0.3699(2) 0.75311(17) 0.0802(2) 0.0516(10) Uani 1 1 d . . . . .
H37A H 0.360726 0.788498 0.096370 0.062 Uiso 1 1 calc R U . . .
H37B H 0.372268 0.757597 0.033263 0.062 Uiso 1 1 calc R U . . .
C38 C 0.4446(2) 0.73338(18) 0.1287(2) 0.0608(12) Uani 1 1 d . . . . .
H38A H 0.449423 0.695162 0.120111 0.073 Uiso 1 1 calc R U . . .
H38B H 0.447401 0.737455 0.177448 0.073 Uiso 1 1 calc R U . . .
C39 C 0.5088(3) 0.7639(2) 0.1185(3) 0.0754(14) Uani 1 1 d . U . . .
H39A H 0.504426 0.801821 0.129061 0.091 Uiso 1 1 calc R U . . .
H39B H 0.503494 0.761486 0.068946 0.091 Uiso 1 1 calc R U . . .
C40 C 0.5868(3) 0.7446(3) 0.1632(3) 0.1046(18) Uani 1 1 d . U . . .
H40A H 0.588107 0.705436 0.159491 0.126 Uiso 1 1 calc R U . . .
H40B H 0.622597 0.759224 0.143485 0.126 Uiso 1 1 calc R U . . .
C41 C 0.6120(4) 0.7590(3) 0.2384(4) 0.120(2) Uani 1 1 d D U . . .
H41A H 0.582652 0.738967 0.260954 0.144 Uiso 1 1 calc R U . . .
H41B H 0.603127 0.797318 0.242861 0.144 Uiso 1 1 calc R U . . .
C42 C 0.6979(4) 0.7465(3) 0.2775(5) 0.152(3) Uani 1 1 d D U . . .
H42A H 0.708460 0.708926 0.270416 0.183 Uiso 1 1 calc R U . . .
H42B H 0.728422 0.769336 0.259193 0.183 Uiso 1 1 calc R U . . .
C43 C 0.7152(5) 0.7577(3) 0.3548(5) 0.170(4) Uani 1 1 d . U . . .
H43A H 0.685346 0.734283 0.372369 0.204 Uiso 1 1 calc R U . . .
H43B H 0.703535 0.794735 0.360876 0.204 Uiso 1 1 calc R U . . .
H43C H 0.767797 0.751106 0.380550 0.204 Uiso 1 1 calc R U . . .
C44 C -0.0407(2) 0.68752(18) 0.1281(2) 0.0569(11) Uani 1 1 d . . . . .
H44A H -0.029858 0.725187 0.121923 0.068 Uiso 1 1 calc R U . . .
H44B H -0.029308 0.680907 0.178222 0.068 Uiso 1 1 calc R U . . .
C45 C -0.1220(2) 0.6755(2) 0.0873(2) 0.0665(13) Uani 1 1 d . . . . .
H45A H -0.152564 0.699553 0.103892 0.080 Uiso 1 1 calc R U . . .
H45B H -0.132166 0.683903 0.037760 0.080 Uiso 1 1 calc R U . . .
C46 C -0.1464(3) 0.61984(19) 0.0917(2) 0.0656(13) Uani 1 1 d . . . . .
H46A H -0.112671 0.595410 0.079795 0.079 Uiso 1 1 calc R U . . .
H46B H -0.196465 0.615074 0.056364 0.079 Uiso 1 1 calc R U . . .
C47 C -0.1487(3) 0.6039(2) 0.1625(3) 0.0702(13) Uani 1 1 d . . . . .
H47A H -0.097624 0.603760 0.196870 0.084 Uiso 1 1 calc R U . . .
H47B H -0.177186 0.630806 0.177430 0.084 Uiso 1 1 calc R U . . .
C48 C -0.1832(3) 0.54961(19) 0.1627(3) 0.0667(13) Uani 1 1 d . . . . .
H48A H -0.233382 0.549480 0.126780 0.080 Uiso 1 1 calc R U . . .
H48B H -0.153516 0.522742 0.149148 0.080 Uiso 1 1 calc R U . . .
C49 C -0.1892(3) 0.5329(2) 0.2305(3) 0.0706(13) Uani 1 1 d . . . . .
H49A H -0.219781 0.559133 0.243935 0.085 Uiso 1 1 calc R U . . .
H49B H -0.139214 0.533141 0.266852 0.085 Uiso 1 1 calc R U . . .
C50 C -0.2232(3) 0.4778(2) 0.2276(3) 0.0806(15) Uani 1 1 d . . . . .
H50A H -0.273149 0.477842 0.191189 0.097 Uiso 1 1 calc R U . . .
H50B H -0.192736 0.451842 0.213506 0.097 Uiso 1 1 calc R U . . .
C51 C -0.2296(3) 0.4594(2) 0.2959(3) 0.0865(16) Uani 1 1 d . . . . .
H51A H -0.181251 0.462077 0.333285 0.104 Uiso 1 1 calc R U . . .
H51B H -0.246420 0.422400 0.291367 0.104 Uiso 1 1 calc R U . . .
H51C H -0.265369 0.481766 0.306994 0.104 Uiso 1 1 calc R U . . .
C52 C 0.4885(2) 0.66739(19) 0.3090(2) 0.0591(11) Uani 1 1 d . . . . .
H52A H 0.494654 0.705952 0.303684 0.071 Uiso 1 1 calc R U . . .
H52B H 0.451433 0.653774 0.265358 0.071 Uiso 1 1 calc R U . . .
C53 C 0.5607(2) 0.63943(17) 0.3239(2) 0.0522(10) Uani 1 1 d . . . . .
C54 C 0.5772(2) 0.61704(18) 0.2690(2) 0.0597(11) Uani 1 1 d . . . . .
H54 H 0.542095 0.618337 0.223005 0.072 Uiso 1 1 calc R U . . .
C55 C 0.6458(3) 0.5927(2) 0.2824(3) 0.0679(13) Uani 1 1 d . . . . .
H55 H 0.656772 0.577141 0.245186 0.081 Uiso 1 1 calc R U . . .
C56 C 0.6974(2) 0.59096(19) 0.3483(3) 0.0643(12) Uani 1 1 d . . . . .
H56 H 0.744338 0.575168 0.356425 0.077 Uiso 1 1 calc R U . . .
C57 C 0.6812(2) 0.61201(19) 0.4024(3) 0.0645(12) Uani 1 1 d . . . . .
H57 H 0.716219 0.609577 0.448330 0.077 Uiso 1 1 calc R U . . .
C58 C 0.6135(2) 0.6370(2) 0.3906(2) 0.0624(12) Uani 1 1 d . . . . .
H58 H 0.603441 0.652515 0.428378 0.075 Uiso 1 1 calc R U . . .
C59 C 0.1545(2) 0.69609(19) 0.3970(2) 0.0545(11) Uani 1 1 d . . . . .
H59A H 0.186327 0.709026 0.443370 0.065 Uiso 1 1 calc R U . . .
H59B H 0.154884 0.656821 0.397724 0.065 Uiso 1 1 calc R U . . .
C60 C 0.0765(2) 0.71625(17) 0.3798(2) 0.0495(10) Uani 1 1 d . . . . .
C61 C 0.0626(2) 0.75564(16) 0.4216(2) 0.0530(10) Uani 1 1 d . . . . .
H61 H 0.101911 0.769719 0.460055 0.064 Uiso 1 1 calc R U . . .
C62 C -0.0088(2) 0.77381(16) 0.4064(2) 0.0544(11) Uani 1 1 d . . . . .
H62 H -0.018310 0.800080 0.435210 0.065 Uiso 1 1 calc R U . . .
C63 C -0.0664(2) 0.75467(18) 0.3502(2) 0.0565(11) Uani 1 1 d . . . . .
H63 H -0.114977 0.768379 0.339543 0.068 Uiso 1 1 calc R U . . .
C64 C -0.0528(2) 0.7152(2) 0.3096(2) 0.0656(13) Uani 1 1 d . . . . .
H64 H -0.092116 0.701261 0.271021 0.079 Uiso 1 1 calc R U . . .
C65 C 0.0185(2) 0.6960(2) 0.3254(2) 0.0608(12) Uani 1 1 d . . . . .
H65 H 0.027293 0.668268 0.298071 0.073 Uiso 1 1 calc R U . . .
C66 C 0.5304(2) 0.48585(17) 0.3430(2) 0.0510(10) Uani 1 1 d . . . . .
H66A H 0.574471 0.499126 0.381224 0.061 Uiso 1 1 calc R U . . .
H66B H 0.503592 0.516546 0.315499 0.061 Uiso 1 1 calc R U . . .
C67 C 0.5532(2) 0.44821(18) 0.2976(2) 0.0512(10) Uani 1 1 d . . . . .
C68 C 0.5576(3) 0.4646(2) 0.2351(2) 0.0622(12) Uani 1 1 d . . . . .
H68 H 0.545855 0.500293 0.220410 0.075 Uiso 1 1 calc R U . . .
C69 C 0.5788(3) 0.4298(2) 0.1934(2) 0.0711(14) Uani 1 1 d . . . . .
H69 H 0.582570 0.441969 0.151116 0.085 Uiso 1 1 calc R U . . .
C70 C 0.5941(3) 0.3782(2) 0.2128(3) 0.0724(14) Uani 1 1 d . . . . .
H70 H 0.608796 0.354495 0.184270 0.087 Uiso 1 1 calc R U . . .
C71 C 0.5884(3) 0.3607(2) 0.2738(3) 0.0744(14) Uani 1 1 d . . . . .
H71 H 0.598645 0.324635 0.287287 0.089 Uiso 1 1 calc R U . . .
C72 C 0.5678(3) 0.39536(19) 0.3158(2) 0.0615(12) Uani 1 1 d . . . . .
H72 H 0.563479 0.382734 0.357650 0.074 Uiso 1 1 calc R U . . .
C73 C 0.2484(2) 0.53628(16) 0.4994(2) 0.0480(9) Uani 1 1 d . . . . .
H73A H 0.261303 0.507689 0.534686 0.058 Uiso 1 1 calc R U . . .
H73B H 0.220438 0.520447 0.453564 0.058 Uiso 1 1 calc R U . . .
C74 C 0.2023(2) 0.57761(16) 0.5173(2) 0.0482(10) Uani 1 1 d . . . . .
C75 C 0.1259(2) 0.5762(2) 0.4875(3) 0.0641(12) Uani 1 1 d . . . . .
H75 H 0.102245 0.548687 0.455905 0.077 Uiso 1 1 calc R U . . .
C76 C 0.0834(3) 0.6156(3) 0.5041(4) 0.0890(19) Uani 1 1 d . . . . .
H76 H 0.030959 0.613966 0.484041 0.107 Uiso 1 1 calc R U . . .
C77 C 0.1159(4) 0.6560(2) 0.5485(3) 0.0832(18) Uani 1 1 d . . . . .
H77 H 0.086477 0.682602 0.558649 0.100 Uiso 1 1 calc R U . . .
C78 C 0.1911(4) 0.6578(2) 0.5782(3) 0.0769(16) Uani 1 1 d . . . . .
H78 H 0.214000 0.685740 0.609261 0.092 Uiso 1 1 calc R U . . .
C79 C 0.2345(3) 0.61900(18) 0.5634(2) 0.0575(11) Uani 1 1 d . . . . .
H79 H 0.286825 0.620671 0.584842 0.069 Uiso 1 1 calc R U . . .
C80 C 0.3833(2) 0.4026(2) 0.1448(2) 0.0680(14) Uani 1 1 d . . . . .
H80A H 0.411153 0.372050 0.171818 0.082 Uiso 1 1 calc R U . . .
H80B H 0.405108 0.435684 0.169675 0.082 Uiso 1 1 calc R U . . .
C81 C 0.3868(3) 0.4027(3) 0.0720(3) 0.0774(16) Uani 1 1 d . . . . .
C82 C 0.4089(3) 0.4460(3) 0.0454(3) 0.0942(19) Uani 1 1 d . . . . .
H82 H 0.423743 0.477028 0.073187 0.113 Uiso 1 1 calc R U . . .
C83 C 0.4104(4) 0.4460(3) -0.0208(4) 0.117(3) Uani 1 1 d . . . . .
H83 H 0.425536 0.476963 -0.038474 0.140 Uiso 1 1 calc R U . . .
C84 C 0.3905(4) 0.4021(5) -0.0609(4) 0.148(4) Uani 1 1 d . . . . .
H84 H 0.391785 0.402539 -0.106596 0.177 Uiso 1 1 calc R U . . .
C85 C 0.3679(4) 0.3560(5) -0.0363(4) 0.143(4) Uani 1 1 d . . . . .
H85 H 0.353750 0.325413 -0.064879 0.171 Uiso 1 1 calc R U . . .
C86 C 0.3665(4) 0.3557(4) 0.0325(3) 0.123(3) Uani 1 1 d . . . . .
H86 H 0.352458 0.324817 0.051107 0.147 Uiso 1 1 calc R U . . .
C87 C 0.1474(2) 0.3734(2) 0.3559(2) 0.0638(12) Uani 1 1 d . . . . .
H87A H 0.130541 0.339495 0.331094 0.077 Uiso 1 1 calc R U . . .
H87B H 0.117675 0.402495 0.326821 0.077 Uiso 1 1 calc R U . . .
C88 C 0.1371(2) 0.3723(2) 0.4250(2) 0.0577(11) Uani 1 1 d . . . . .
C89 C 0.1356(3) 0.3255(2) 0.4579(3) 0.0797(15) Uani 1 1 d . . . . .
H89 H 0.141956 0.293121 0.437059 0.096 Uiso 1 1 calc R U . . .
C90 C 0.1250(3) 0.3241(3) 0.5202(4) 0.105(2) Uani 1 1 d . . . . .
H90 H 0.122627 0.291049 0.541474 0.126 Uiso 1 1 calc R U . . .
C91 C 0.1179(3) 0.3705(4) 0.5519(3) 0.106(3) Uani 1 1 d . . . . .
H91 H 0.112873 0.369556 0.596187 0.127 Uiso 1 1 calc R U . . .
C92 C 0.1180(3) 0.4187(3) 0.5201(3) 0.0864(18) Uani 1 1 d . . . . .
H92 H 0.111526 0.450941 0.541193 0.104 Uiso 1 1 calc R U . . .
C93 C 0.1278(3) 0.4189(2) 0.4567(3) 0.0707(13) Uani 1 1 d . . . . .
H93 H 0.128082 0.451805 0.434333 0.085 Uiso 1 1 calc R U . . .
C94 C 0.2592(2) 0.54144(16) -0.0005(2) 0.0469(9) Uani 1 1 d . . . . .
H94A H 0.259786 0.508796 -0.027075 0.056 Uiso 1 1 calc R U . . .
H94B H 0.288000 0.534746 0.049186 0.056 Uiso 1 1 calc R U . . .
C95 C 0.2926(2) 0.58685(15) -0.02669(19) 0.0456(9) Uani 1 1 d . . . . .
C96 C 0.3688(2) 0.59394(18) -0.0017(2) 0.0571(11) Uani 1 1 d . . . . .
H96 H 0.399565 0.569605 0.031156 0.068 Uiso 1 1 calc R U . . .
C97 C 0.4007(3) 0.63685(18) -0.0246(2) 0.0618(12) Uani 1 1 d . . . . .
H97 H 0.452934 0.641188 -0.007714 0.074 Uiso 1 1 calc R U . . .
C98 C 0.3562(3) 0.67234(17) -0.0713(2) 0.0596(12) Uani 1 1 d . . . . .
H98 H 0.377461 0.701842 -0.086060 0.072 Uiso 1 1 calc R U . . .
C99 C 0.2807(3) 0.66526(17) -0.0969(2) 0.0542(11) Uani 1 1 d . . . . .
H99 H 0.249947 0.689793 -0.129529 0.065 Uiso 1 1 calc R U . . .
C100 C 0.2494(2) 0.62276(16) -0.07544(19) 0.0481(10) Uani 1 1 d . . . . .
H100 H 0.197372 0.617927 -0.094346 0.058 Uiso 1 1 calc R U . . .
C101 C -0.0080(2) 0.46825(15) 0.16244(19) 0.0458(9) Uani 1 1 d . . . . .
H10A H -0.053014 0.476141 0.121774 0.055 Uiso 1 1 calc R U . . .
H10B H 0.011532 0.501955 0.186702 0.055 Uiso 1 1 calc R U . . .
C102 C -0.0259(2) 0.43069(16) 0.21055(19) 0.0456(9) Uani 1 1 d . . . . .
C103 C -0.0272(2) 0.44702(19) 0.2746(2) 0.0576(11) Uani 1 1 d . . . . .
H103 H -0.016106 0.482857 0.288692 0.069 Uiso 1 1 calc R U . . .
C104 C -0.0447(3) 0.4112(2) 0.3185(2) 0.0643(13) Uani 1 1 d . . . . .
H104 H -0.044998 0.422914 0.362313 0.077 Uiso 1 1 calc R U . . .
C105 C -0.0611(3) 0.3599(2) 0.2989(2) 0.0628(12) Uani 1 1 d . . . . .
H105 H -0.073748 0.335949 0.328604 0.075 Uiso 1 1 calc R U . . .
C106 C -0.0595(3) 0.34242(19) 0.2356(2) 0.0630(12) Uani 1 1 d . . . . .
H106 H -0.070160 0.306427 0.222052 0.076 Uiso 1 1 calc R U . . .
C107 C -0.0421(2) 0.37787(17) 0.1919(2) 0.0534(10) Uani 1 1 d . . . . .
H107 H -0.041212 0.365746 0.148527 0.064 Uiso 1 1 calc R U . . .
C108 C 0.2652(6) 0.5302(4) 0.2564(5) 0.195(5) Uani 1 1 d D . . . .
H10C H 0.234699 0.499274 0.233380 0.234 Uiso 1 1 calc R U . . .
H10D H 0.289718 0.523997 0.306913 0.234 Uiso 1 1 calc R U . . .
C109 C 0.2288(6) 0.5781(4) 0.2401(5) 0.204(6) Uani 1 1 d D . . . .
H10E H 0.202782 0.583920 0.189656 0.244 Uiso 1 1 calc R U . . .
H10F H 0.259281 0.609146 0.262353 0.244 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
Cl1 C108 2.064(11) . ?
Cl2 C109 2.061(12) . ?
O1 C3 1.392(4) . ?
O1 C36 1.441(4) . ?
O2 C6 1.388(4) . ?
O2 C44 1.419(5) . ?
O3 C10 1.389(4) . ?
O3 C52 1.418(4) . ?
O4 C13 1.383(4) . ?
O4 C59 1.436(4) . ?
O5 C17 1.385(4) . ?
O5 C66 1.434(4) . ?
O6 C20 1.384(4) . ?
O6 C73 1.418(4) . ?
O7 C24 1.385(4) . ?
O7 C80 1.426(5) . ?
O8 C27 1.384(4) . ?
O8 C87 1.420(5) . ?
O9 C31 1.389(4) . ?
O9 C94 1.431(4) . ?
O10 C34 1.379(4) . ?
O10 C101 1.424(4) . ?
C1 C2 1.384(5) . ?
C1 C6 1.388(5) . ?
C1 C35 1.523(5) . ?
C2 C3 1.402(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.381(5) . ?
C4 C5 1.395(5) . ?
C4 C7 1.527(5) . ?
C5 C6 1.393(5) . ?
C5 H5 0.9500 . ?
C7 C8 1.517(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.401(5) . ?
C8 C13 1.401(5) . ?
C9 C10 1.372(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.390(5) . ?
C11 C12 1.397(5) . ?
C11 C14 1.519(5) . ?
C12 C13 1.402(5) . ?
C12 H12 0.9500 . ?
C14 C15 1.529(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.388(5) . ?
C15 C20 1.401(5) . ?
C16 C17 1.393(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.378(5) . ?
C18 C19 1.397(5) . ?
C18 C21 1.528(5) . ?
C19 C20 1.392(5) . ?
C19 H19 0.9500 . ?
C21 C22 1.510(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.395(5) . ?
C22 C27 1.405(5) . ?
C23 C24 1.392(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.400(5) . ?
C25 C26 1.387(5) . ?
C25 C28 1.531(5) . ?
C26 C27 1.399(5) . ?
C26 H26 0.9500 . ?
C28 C29 1.517(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.394(5) . ?
C29 C34 1.397(5) . ?
C30 C31 1.393(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.390(5) . ?
C32 C33 1.390(5) . ?
C32 C35 1.517(5) . ?
C33 C34 1.396(5) . ?
C33 H33 0.9500 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.515(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.518(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.539(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.541(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.494(9) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.599(7) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.531(11) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.527(6) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.493(6) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.527(6) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.522(6) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.499(6) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.530(7) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.529(7) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.495(6) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C58 1.392(6) . ?
C53 C54 1.397(6) . ?
C54 C55 1.397(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.371(6) . ?
C55 H55 0.9500 . ?
C56 C57 1.366(6) . ?
C56 H56 0.9500 . ?
C57 C58 1.394(6) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 C60 1.509(5) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C65 1.372(6) . ?
C60 C61 1.401(6) . ?
C61 C62 1.381(6) . ?
C61 H61 0.9500 . ?
C62 C63 1.377(6) . ?
C62 H62 0.9500 . ?
C63 C64 1.385(6) . ?
C63 H63 0.9500 . ?
C64 C65 1.386(6) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C66 C67 1.504(5) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.383(5) . ?
C67 C72 1.385(6) . ?
C68 C69 1.387(6) . ?
C68 H68 0.9500 . ?
C69 C70 1.361(7) . ?
C69 H69 0.9500 . ?
C70 C71 1.372(6) . ?
C70 H70 0.9500 . ?
C71 C72 1.383(6) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C74 1.500(5) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.384(6) . ?
C74 C79 1.399(6) . ?
C75 C76 1.406(7) . ?
C75 H75 0.9500 . ?
C76 C77 1.364(8) . ?
C76 H76 0.9500 . ?
C77 C78 1.363(8) . ?
C77 H77 0.9500 . ?
C78 C79 1.392(6) . ?
C78 H78 0.9500 . ?
C79 H79 0.9500 . ?
C80 C81 1.523(6) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.358(8) . ?
C81 C86 1.412(9) . ?
C82 C83 1.373(8) . ?
C82 H82 0.9500 . ?
C83 C84 1.354(12) . ?
C83 H83 0.9500 . ?
C84 C85 1.397(13) . ?
C84 H84 0.9500 . ?
C85 C86 1.424(9) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C87 C88 1.505(6) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 C89 1.368(6) . ?
C88 C93 1.386(7) . ?
C89 C90 1.369(8) . ?
C89 H89 0.9500 . ?
C90 C91 1.370(10) . ?
C90 H90 0.9500 . ?
C91 C92 1.380(9) . ?
C91 H91 0.9500 . ?
C92 C93 1.383(7) . ?
C92 H92 0.9500 . ?
C93 H93 0.9500 . ?
C94 C95 1.505(5) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 C96 1.388(6) . ?
C95 C100 1.389(5) . ?
C96 C97 1.408(6) . ?
C96 H96 0.9500 . ?
C97 C98 1.371(6) . ?
C97 H97 0.9500 . ?
C98 C99 1.378(6) . ?
C98 H98 0.9500 . ?
C99 C100 1.377(5) . ?
C99 H99 0.9500 . ?
C100 H100 0.9500 . ?
C101 C102 1.497(5) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C102 C103 1.389(5) . ?
C102 C107 1.390(6) . ?
C103 C104 1.402(6) . ?
C103 H103 0.9500 . ?
C104 C105 1.360(7) . ?
C104 H104 0.9500 . ?
C105 C106 1.388(6) . ?
C105 H105 0.9500 . ?
C106 C107 1.390(6) . ?
C106 H106 0.9500 . ?
C107 H107 0.9500 . ?
C108 C109 1.379(8) . ?
C108 H10C 0.9900 . ?
C108 H10D 0.9900 . ?
C109 H10E 0.9900 . ?
C109 H10F 0.9900 . ?

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
C3 O1 C36 115.3(3) . . ?
C6 O2 C44 117.4(3) . . ?
C10 O3 C52 117.6(3) . . ?
C13 O4 C59 116.7(3) . . ?
C17 O5 C66 119.3(3) . . ?
C20 O6 C73 117.5(3) . . ?
C24 O7 C80 118.3(3) . . ?
C27 O8 C87 117.0(3) . . ?
C31 O9 C94 117.4(3) . . ?
C34 O10 C101 118.3(3) . . ?
C2 C1 C6 118.8(3) . . ?
C2 C1 C35 119.9(3) . . ?
C6 C1 C35 121.3(3) . . ?
C1 C2 C3 121.1(3) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
C4 C3 O1 117.5(3) . . ?
C4 C3 C2 120.1(3) . . ?
O1 C3 C2 122.5(3) . . ?
C3 C4 C5 118.6(3) . . ?
C3 C4 C7 121.7(3) . . ?
C5 C4 C7 119.6(3) . . ?
C6 C5 C4 121.1(3) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
O2 C6 C1 116.2(3) . . ?
O2 C6 C5 123.7(3) . . ?
C1 C6 C5 120.0(3) . . ?
C8 C7 C4 111.6(3) . . ?
C8 C7 H7A 109.3 . . ?
C4 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
C4 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
C9 C8 C13 117.9(3) . . ?
C9 C8 C7 120.3(3) . . ?
C13 C8 C7 121.8(3) . . ?
C10 C9 C8 121.1(3) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 O3 123.4(3) . . ?
C9 C10 C11 122.0(3) . . ?
O3 C10 C11 114.6(3) . . ?
C10 C11 C12 117.5(3) . . ?
C10 C11 C14 121.7(3) . . ?
C12 C11 C14 120.8(3) . . ?
C11 C12 C13 121.2(3) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
O4 C13 C8 116.1(3) . . ?
O4 C13 C12 123.6(3) . . ?
C8 C13 C12 120.3(3) . . ?
C11 C14 C15 112.2(3) . . ?
C11 C14 H14A 109.2 . . ?
C15 C14 H14A 109.2 . . ?
C11 C14 H14B 109.2 . . ?
C15 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C16 C15 C20 118.7(3) . . ?
C16 C15 C14 121.6(3) . . ?
C20 C15 C14 119.7(3) . . ?
C15 C16 C17 120.5(3) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 O5 115.6(3) . . ?
C18 C17 C16 121.2(3) . . ?
O5 C17 C16 123.2(3) . . ?
C17 C18 C19 118.6(3) . . ?
C17 C18 C21 121.1(3) . . ?
C19 C18 C21 120.3(3) . . ?
C20 C19 C18 120.6(3) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
O6 C20 C19 124.0(3) . . ?
O6 C20 C15 115.6(3) . . ?
C19 C20 C15 120.3(3) . . ?
C22 C21 C18 111.2(3) . . ?
C22 C21 H21A 109.4 . . ?
C18 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
C18 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C23 C22 C27 118.0(3) . . ?
C23 C22 C21 120.7(3) . . ?
C27 C22 C21 121.3(3) . . ?
C24 C23 C22 121.5(4) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
O7 C24 C23 124.4(3) . . ?
O7 C24 C25 115.5(3) . . ?
C23 C24 C25 120.2(3) . . ?
C26 C25 C24 118.9(3) . . ?
C26 C25 C28 120.1(3) . . ?
C24 C25 C28 121.0(3) . . ?
C25 C26 C27 120.9(4) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
O8 C27 C26 123.1(3) . . ?
O8 C27 C22 116.4(3) . . ?
C26 C27 C22 120.6(3) . . ?
C29 C28 C25 111.4(3) . . ?
C29 C28 H28A 109.4 . . ?
C25 C28 H28A 109.4 . . ?
C29 C28 H28B 109.4 . . ?
C25 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C30 C29 C34 118.5(3) . . ?
C30 C29 C28 120.8(3) . . ?
C34 C29 C28 120.7(3) . . ?
C31 C30 C29 120.5(3) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
O9 C31 C32 116.5(3) . . ?
O9 C31 C30 122.4(3) . . ?
C32 C31 C30 121.1(3) . . ?
C31 C32 C33 118.5(3) . . ?
C31 C32 C35 121.3(3) . . ?
C33 C32 C35 120.2(3) . . ?
C32 C33 C34 120.8(3) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
O10 C34 C33 124.3(3) . . ?
O10 C34 C29 115.2(3) . . ?
C33 C34 C29 120.6(3) . . ?
C32 C35 C1 111.7(3) . . ?
C32 C35 H35A 109.3 . . ?
C1 C35 H35A 109.3 . . ?
C32 C35 H35B 109.3 . . ?
C1 C35 H35B 109.3 . . ?
H35A C35 H35B 107.9 . . ?
O1 C36 C37 110.6(3) . . ?
O1 C36 H36A 109.5 . . ?
C37 C36 H36A 109.5 . . ?
O1 C36 H36B 109.5 . . ?
C37 C36 H36B 109.5 . . ?
H36A C36 H36B 108.1 . . ?
C36 C37 C38 115.1(4) . . ?
C36 C37 H37A 108.5 . . ?
C38 C37 H37A 108.5 . . ?
C36 C37 H37B 108.5 . . ?
C38 C37 H37B 108.5 . . ?
H37A C37 H37B 107.5 . . ?
C37 C38 C39 111.8(4) . . ?
C37 C38 H38A 109.3 . . ?
C39 C38 H38A 109.3 . . ?
C37 C38 H38B 109.3 . . ?
C39 C38 H38B 109.3 . . ?
H38A C38 H38B 107.9 . . ?
C38 C39 C40 115.3(5) . . ?
C38 C39 H39A 108.5 . . ?
C40 C39 H39A 108.5 . . ?
C38 C39 H39B 108.5 . . ?
C40 C39 H39B 108.5 . . ?
H39A C39 H39B 107.5 . . ?
C41 C40 C39 115.5(5) . . ?
C41 C40 H40A 108.4 . . ?
C39 C40 H40A 108.4 . . ?
C41 C40 H40B 108.4 . . ?
C39 C40 H40B 108.4 . . ?
H40A C40 H40B 107.5 . . ?
C40 C41 C42 111.7(6) . . ?
C40 C41 H41A 109.3 . . ?
C42 C41 H41A 109.3 . . ?
C40 C41 H41B 109.3 . . ?
C42 C41 H41B 109.3 . . ?
H41A C41 H41B 107.9 . . ?
C43 C42 C41 106.9(7) . . ?
C43 C42 H42A 110.3 . . ?
C41 C42 H42A 110.3 . . ?
C43 C42 H42B 110.3 . . ?
C41 C42 H42B 110.3 . . ?
H42A C42 H42B 108.6 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O2 C44 C45 108.0(3) . . ?
O2 C44 H44A 110.1 . . ?
C45 C44 H44A 110.1 . . ?
O2 C44 H44B 110.1 . . ?
C45 C44 H44B 110.1 . . ?
H44A C44 H44B 108.4 . . ?
C46 C45 C44 116.1(4) . . ?
C46 C45 H45A 108.3 . . ?
C44 C45 H45A 108.3 . . ?
C46 C45 H45B 108.3 . . ?
C44 C45 H45B 108.3 . . ?
H45A C45 H45B 107.4 . . ?
C45 C46 C47 115.1(4) . . ?
C45 C46 H46A 108.5 . . ?
C47 C46 H46A 108.5 . . ?
C45 C46 H46B 108.5 . . ?
C47 C46 H46B 108.5 . . ?
H46A C46 H46B 107.5 . . ?
C48 C47 C46 113.7(4) . . ?
C48 C47 H47A 108.8 . . ?
C46 C47 H47A 108.8 . . ?
C48 C47 H47B 108.8 . . ?
C46 C47 H47B 108.8 . . ?
H47A C47 H47B 107.7 . . ?
C49 C48 C47 115.7(4) . . ?
C49 C48 H48A 108.4 . . ?
C47 C48 H48A 108.4 . . ?
C49 C48 H48B 108.4 . . ?
C47 C48 H48B 108.4 . . ?
H48A C48 H48B 107.4 . . ?
C48 C49 C50 113.1(4) . . ?
C48 C49 H49A 109.0 . . ?
C50 C49 H49A 109.0 . . ?
C48 C49 H49B 109.0 . . ?
C50 C49 H49B 109.0 . . ?
H49A C49 H49B 107.8 . . ?
C51 C50 C49 114.5(5) . . ?
C51 C50 H50A 108.6 . . ?
C49 C50 H50A 108.6 . . ?
C51 C50 H50B 108.6 . . ?
C49 C50 H50B 108.6 . . ?
H50A C50 H50B 107.6 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O3 C52 C53 107.4(3) . . ?
O3 C52 H52A 110.2 . . ?
C53 C52 H52A 110.2 . . ?
O3 C52 H52B 110.2 . . ?
C53 C52 H52B 110.2 . . ?
H52A C52 H52B 108.5 . . ?
C58 C53 C54 118.7(4) . . ?
C58 C53 C52 121.9(4) . . ?
C54 C53 C52 119.3(4) . . ?
C55 C54 C53 119.5(4) . . ?
C55 C54 H54 120.3 . . ?
C53 C54 H54 120.3 . . ?
C56 C55 C54 121.1(5) . . ?
C56 C55 H55 119.4 . . ?
C54 C55 H55 119.4 . . ?
C57 C56 C55 119.7(4) . . ?
C57 C56 H56 120.1 . . ?
C55 C56 H56 120.1 . . ?
C56 C57 C58 120.5(4) . . ?
C56 C57 H57 119.7 . . ?
C58 C57 H57 119.7 . . ?
C53 C58 C57 120.4(4) . . ?
C53 C58 H58 119.8 . . ?
C57 C58 H58 119.8 . . ?
O4 C59 C60 108.4(3) . . ?
O4 C59 H59A 110.0 . . ?
C60 C59 H59A 110.0 . . ?
O4 C59 H59B 110.0 . . ?
C60 C59 H59B 110.0 . . ?
H59A C59 H59B 108.4 . . ?
C65 C60 C61 119.0(4) . . ?
C65 C60 C59 121.7(4) . . ?
C61 C60 C59 119.3(4) . . ?
C62 C61 C60 119.4(4) . . ?
C62 C61 H61 120.3 . . ?
C60 C61 H61 120.3 . . ?
C63 C62 C61 121.4(4) . . ?
C63 C62 H62 119.3 . . ?
C61 C62 H62 119.3 . . ?
C62 C63 C64 119.2(4) . . ?
C62 C63 H63 120.4 . . ?
C64 C63 H63 120.4 . . ?
C63 C64 C65 119.7(4) . . ?
C63 C64 H64 120.1 . . ?
C65 C64 H64 120.1 . . ?
C60 C65 C64 121.3(4) . . ?
C60 C65 H65 119.4 . . ?
C64 C65 H65 119.4 . . ?
O5 C66 C67 106.9(3) . . ?
O5 C66 H66A 110.3 . . ?
C67 C66 H66A 110.3 . . ?
O5 C66 H66B 110.3 . . ?
C67 C66 H66B 110.3 . . ?
H66A C66 H66B 108.6 . . ?
C68 C67 C72 117.7(4) . . ?
C68 C67 C66 121.2(4) . . ?
C72 C67 C66 121.0(4) . . ?
C67 C68 C69 121.0(5) . . ?
C67 C68 H68 119.5 . . ?
C69 C68 H68 119.5 . . ?
C70 C69 C68 120.3(4) . . ?
C70 C69 H69 119.9 . . ?
C68 C69 H69 119.9 . . ?
C69 C70 C71 119.8(5) . . ?
C69 C70 H70 120.1 . . ?
C71 C70 H70 120.1 . . ?
C70 C71 C72 120.1(5) . . ?
C70 C71 H71 119.9 . . ?
C72 C71 H71 119.9 . . ?
C71 C72 C67 121.0(4) . . ?
C71 C72 H72 119.5 . . ?
C67 C72 H72 119.5 . . ?
O6 C73 C74 108.4(3) . . ?
O6 C73 H73A 110.0 . . ?
C74 C73 H73A 110.0 . . ?
O6 C73 H73B 110.0 . . ?
C74 C73 H73B 110.0 . . ?
H73A C73 H73B 108.4 . . ?
C75 C74 C79 117.9(4) . . ?
C75 C74 C73 120.5(4) . . ?
C79 C74 C73 121.6(4) . . ?
C74 C75 C76 119.9(5) . . ?
C74 C75 H75 120.0 . . ?
C76 C75 H75 120.0 . . ?
C77 C76 C75 121.3(5) . . ?
C77 C76 H76 119.4 . . ?
C75 C76 H76 119.4 . . ?
C78 C77 C76 119.3(5) . . ?
C78 C77 H77 120.3 . . ?
C76 C77 H77 120.3 . . ?
C77 C78 C79 120.7(5) . . ?
C77 C78 H78 119.7 . . ?
C79 C78 H78 119.7 . . ?
C78 C79 C74 120.9(5) . . ?
C78 C79 H79 119.6 . . ?
C74 C79 H79 119.6 . . ?
O7 C80 C81 106.8(3) . . ?
O7 C80 H80A 110.4 . . ?
C81 C80 H80A 110.4 . . ?
O7 C80 H80B 110.4 . . ?
C81 C80 H80B 110.4 . . ?
H80A C80 H80B 108.6 . . ?
C82 C81 C86 120.3(6) . . ?
C82 C81 C80 121.9(5) . . ?
C86 C81 C80 117.8(6) . . ?
C81 C82 C83 121.4(7) . . ?
C81 C82 H82 119.3 . . ?
C83 C82 H82 119.3 . . ?
C84 C83 C82 120.3(8) . . ?
C84 C83 H83 119.9 . . ?
C82 C83 H83 119.9 . . ?
C83 C84 C85 121.1(7) . . ?
C83 C84 H84 119.4 . . ?
C85 C84 H84 119.4 . . ?
C84 C85 C86 118.9(8) . . ?
C84 C85 H85 120.5 . . ?
C86 C85 H85 120.5 . . ?
C81 C86 C85 118.0(8) . . ?
C81 C86 H86 121.0 . . ?
C85 C86 H86 121.0 . . ?
O8 C87 C88 108.9(3) . . ?
O8 C87 H87A 109.9 . . ?
C88 C87 H87A 109.9 . . ?
O8 C87 H87B 109.9 . . ?
C88 C87 H87B 109.9 . . ?
H87A C87 H87B 108.3 . . ?
C89 C88 C93 117.9(5) . . ?
C89 C88 C87 121.2(5) . . ?
C93 C88 C87 120.9(4) . . ?
C88 C89 C90 121.5(6) . . ?
C88 C89 H89 119.2 . . ?
C90 C89 H89 119.2 . . ?
C89 C90 C91 119.9(6) . . ?
C89 C90 H90 120.1 . . ?
C91 C90 H90 120.1 . . ?
C90 C91 C92 120.5(6) . . ?
C90 C91 H91 119.7 . . ?
C92 C91 H91 119.7 . . ?
C91 C92 C93 118.3(6) . . ?
C91 C92 H92 120.8 . . ?
C93 C92 H92 120.8 . . ?
C92 C93 C88 121.8(5) . . ?
C92 C93 H93 119.1 . . ?
C88 C93 H93 119.1 . . ?
O9 C94 C95 107.8(3) . . ?
O9 C94 H94A 110.1 . . ?
C95 C94 H94A 110.1 . . ?
O9 C94 H94B 110.1 . . ?
C95 C94 H94B 110.1 . . ?
H94A C94 H94B 108.5 . . ?
C96 C95 C100 118.0(4) . . ?
C96 C95 C94 119.9(4) . . ?
C100 C95 C94 122.0(4) . . ?
C95 C96 C97 120.6(4) . . ?
C95 C96 H96 119.7 . . ?
C97 C96 H96 119.7 . . ?
C98 C97 C96 119.7(4) . . ?
C98 C97 H97 120.2 . . ?
C96 C97 H97 120.2 . . ?
C97 C98 C99 120.0(4) . . ?
C97 C98 H98 120.0 . . ?
C99 C98 H98 120.0 . . ?
C100 C99 C98 120.3(4) . . ?
C100 C99 H99 119.9 . . ?
C98 C99 H99 119.9 . . ?
C99 C100 C95 121.3(4) . . ?
C99 C100 H100 119.4 . . ?
C95 C100 H100 119.4 . . ?
O10 C101 C102 107.4(3) . . ?
O10 C101 H10A 110.2 . . ?
C102 C101 H10A 110.2 . . ?
O10 C101 H10B 110.2 . . ?
C102 C101 H10B 110.2 . . ?
H10A C101 H10B 108.5 . . ?
C103 C102 C107 117.9(4) . . ?
C103 C102 C101 121.8(4) . . ?
C107 C102 C101 120.4(3) . . ?
C102 C103 C104 120.8(4) . . ?
C102 C103 H103 119.6 . . ?
C104 C103 H103 119.6 . . ?
C105 C104 C103 120.4(4) . . ?
C105 C104 H104 119.8 . . ?
C103 C104 H104 119.8 . . ?
C104 C105 C106 120.0(4) . . ?
C104 C105 H105 120.0 . . ?
C106 C105 H105 120.0 . . ?
C105 C106 C107 119.7(5) . . ?
C105 C106 H106 120.2 . . ?
C107 C106 H106 120.2 . . ?
C106 C107 C102 121.3(4) . . ?
C106 C107 H107 119.3 . . ?
C102 C107 H107 119.3 . . ?
C109 C108 Cl1 88.3(8) . . ?
C109 C108 H10C 113.9 . . ?
Cl1 C108 H10C 113.9 . . ?
C109 C108 H10D 113.9 . . ?
Cl1 C108 H10D 113.9 . . ?
H10C C108 H10D 111.1 . . ?
C108 C109 Cl2 86.4(8) . . ?
C108 C109 H10E 114.3 . . ?
Cl2 C109 H10E 114.3 . . ?
C108 C109 H10F 114.3 . . ?
Cl2 C109 H10F 114.3 . . ?
H10E C109 H10F 111.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 1.4(5) . . . . ?
C35 C1 C2 C3 -177.7(3) . . . . ?
C36 O1 C3 C4 -158.7(3) . . . . ?
C36 O1 C3 C2 20.8(5) . . . . ?
C1 C2 C3 C4 3.6(5) . . . . ?
C1 C2 C3 O1 -175.9(3) . . . . ?
O1 C3 C4 C5 174.7(3) . . . . ?
C2 C3 C4 C5 -4.8(5) . . . . ?
O1 C3 C4 C7 -7.4(5) . . . . ?
C2 C3 C4 C7 173.1(3) . . . . ?
C3 C4 C5 C6 1.1(5) . . . . ?
C7 C4 C5 C6 -176.8(3) . . . . ?
C44 O2 C6 C1 -157.6(3) . . . . ?
C44 O2 C6 C5 23.2(5) . . . . ?
C2 C1 C6 O2 175.7(3) . . . . ?
C35 C1 C6 O2 -5.2(5) . . . . ?
C2 C1 C6 C5 -5.0(5) . . . . ?
C35 C1 C6 C5 174.1(3) . . . . ?
C4 C5 C6 O2 -176.9(3) . . . . ?
C4 C5 C6 C1 3.9(5) . . . . ?
C3 C4 C7 C8 -84.0(4) . . . . ?
C5 C4 C7 C8 93.9(4) . . . . ?
C4 C7 C8 C9 87.5(4) . . . . ?
C4 C7 C8 C13 -90.3(4) . . . . ?
C13 C8 C9 C10 -1.0(5) . . . . ?
C7 C8 C9 C10 -178.9(3) . . . . ?
C8 C9 C10 O3 178.2(3) . . . . ?
C8 C9 C10 C11 -0.8(6) . . . . ?
C52 O3 C10 C9 -8.8(6) . . . . ?
C52 O3 C10 C11 170.4(3) . . . . ?
C9 C10 C11 C12 1.2(5) . . . . ?
O3 C10 C11 C12 -178.0(3) . . . . ?
C9 C10 C11 C14 179.4(3) . . . . ?
O3 C10 C11 C14 0.3(5) . . . . ?
C10 C11 C12 C13 0.3(5) . . . . ?
C14 C11 C12 C13 -177.9(3) . . . . ?
C59 O4 C13 C8 -179.9(3) . . . . ?
C59 O4 C13 C12 -1.9(5) . . . . ?
C9 C8 C13 O4 -179.5(3) . . . . ?
C7 C8 C13 O4 -1.6(5) . . . . ?
C9 C8 C13 C12 2.5(5) . . . . ?
C7 C8 C13 C12 -179.6(3) . . . . ?
C11 C12 C13 O4 179.9(3) . . . . ?
C11 C12 C13 C8 -2.2(5) . . . . ?
C10 C11 C14 C15 -87.8(4) . . . . ?
C12 C11 C14 C15 90.4(4) . . . . ?
C11 C14 C15 C16 89.9(4) . . . . ?
C11 C14 C15 C20 -89.2(4) . . . . ?
C20 C15 C16 C17 1.3(5) . . . . ?
C14 C15 C16 C17 -177.9(3) . . . . ?
C66 O5 C17 C18 168.9(3) . . . . ?
C66 O5 C17 C16 -11.3(5) . . . . ?
C15 C16 C17 C18 -1.2(5) . . . . ?
C15 C16 C17 O5 179.0(3) . . . . ?
O5 C17 C18 C19 179.6(3) . . . . ?
C16 C17 C18 C19 -0.3(5) . . . . ?
O5 C17 C18 C21 -2.9(5) . . . . ?
C16 C17 C18 C21 177.3(3) . . . . ?
C17 C18 C19 C20 1.7(5) . . . . ?
C21 C18 C19 C20 -175.9(3) . . . . ?
C73 O6 C20 C19 -12.9(5) . . . . ?
C73 O6 C20 C15 166.6(3) . . . . ?
C18 C19 C20 O6 177.9(3) . . . . ?
C18 C19 C20 C15 -1.6(5) . . . . ?
C16 C15 C20 O6 -179.4(3) . . . . ?
C14 C15 C20 O6 -0.2(4) . . . . ?
C16 C15 C20 C19 0.1(5) . . . . ?
C14 C15 C20 C19 179.3(3) . . . . ?
C17 C18 C21 C22 -88.0(4) . . . . ?
C19 C18 C21 C22 89.4(4) . . . . ?
C18 C21 C22 C23 84.7(4) . . . . ?
C18 C21 C22 C27 -93.4(4) . . . . ?
C27 C22 C23 C24 1.1(5) . . . . ?
C21 C22 C23 C24 -177.1(3) . . . . ?
C80 O7 C24 C23 2.4(5) . . . . ?
C80 O7 C24 C25 -177.3(4) . . . . ?
C22 C23 C24 O7 -179.6(3) . . . . ?
C22 C23 C24 C25 0.1(5) . . . . ?
O7 C24 C25 C26 178.7(3) . . . . ?
C23 C24 C25 C26 -1.0(5) . . . . ?
O7 C24 C25 C28 -3.4(5) . . . . ?
C23 C24 C25 C28 176.8(3) . . . . ?
C24 C25 C26 C27 0.8(5) . . . . ?
C28 C25 C26 C27 -177.1(3) . . . . ?
C87 O8 C27 C26 2.5(5) . . . . ?
C87 O8 C27 C22 -178.8(4) . . . . ?
C25 C26 C27 O8 179.1(3) . . . . ?
C25 C26 C27 C22 0.4(5) . . . . ?
C23 C22 C27 O8 179.9(3) . . . . ?
C21 C22 C27 O8 -2.0(5) . . . . ?
C23 C22 C27 C26 -1.3(5) . . . . ?
C21 C22 C27 C26 176.9(3) . . . . ?
C26 C25 C28 C29 93.2(4) . . . . ?
C24 C25 C28 C29 -84.6(4) . . . . ?
C25 C28 C29 C30 92.5(4) . . . . ?
C25 C28 C29 C34 -86.4(4) . . . . ?
C34 C29 C30 C31 -0.7(5) . . . . ?
C28 C29 C30 C31 -179.6(3) . . . . ?
C94 O9 C31 C32 155.9(3) . . . . ?
C94 O9 C31 C30 -25.4(5) . . . . ?
C29 C30 C31 O9 179.7(3) . . . . ?
C29 C30 C31 C32 -1.7(5) . . . . ?
O9 C31 C32 C33 -179.3(3) . . . . ?
C30 C31 C32 C33 2.0(5) . . . . ?
O9 C31 C32 C35 -0.2(5) . . . . ?
C30 C31 C32 C35 -178.9(3) . . . . ?
C31 C32 C33 C34 0.1(5) . . . . ?
C35 C32 C33 C34 -179.1(3) . . . . ?
C101 O10 C34 C33 -5.0(5) . . . . ?
C101 O10 C34 C29 175.6(3) . . . . ?
C32 C33 C34 O10 178.2(3) . . . . ?
C32 C33 C34 C29 -2.4(5) . . . . ?
C30 C29 C34 O10 -177.9(3) . . . . ?
C28 C29 C34 O10 1.0(5) . . . . ?
C30 C29 C34 C33 2.7(5) . . . . ?
C28 C29 C34 C33 -178.4(3) . . . . ?
C31 C32 C35 C1 -92.4(4) . . . . ?
C33 C32 C35 C1 86.7(4) . . . . ?
C2 C1 C35 C32 82.6(4) . . . . ?
C6 C1 C35 C32 -96.5(4) . . . . ?
C3 O1 C36 C37 164.2(3) . . . . ?
O1 C36 C37 C38 73.5(5) . . . . ?
C36 C37 C38 C39 166.3(4) . . . . ?
C37 C38 C39 C40 -177.1(4) . . . . ?
C38 C39 C40 C41 -74.2(7) . . . . ?
C39 C40 C41 C42 -169.8(6) . . . . ?
C40 C41 C42 C43 -174.5(6) . . . . ?
C6 O2 C44 C45 159.8(3) . . . . ?
O2 C44 C45 C46 59.8(5) . . . . ?
C44 C45 C46 C47 69.4(6) . . . . ?
C45 C46 C47 C48 172.5(4) . . . . ?
C46 C47 C48 C49 -177.9(4) . . . . ?
C47 C48 C49 C50 -179.2(4) . . . . ?
C48 C49 C50 C51 179.6(4) . . . . ?
C10 O3 C52 C53 -172.0(3) . . . . ?
O3 C52 C53 C58 -37.8(6) . . . . ?
O3 C52 C53 C54 145.1(4) . . . . ?
C58 C53 C54 C55 0.3(7) . . . . ?
C52 C53 C54 C55 177.5(4) . . . . ?
C53 C54 C55 C56 -0.7(7) . . . . ?
C54 C55 C56 C57 1.8(8) . . . . ?
C55 C56 C57 C58 -2.4(7) . . . . ?
C54 C53 C58 C57 -0.9(7) . . . . ?
C52 C53 C58 C57 -178.0(4) . . . . ?
C56 C57 C58 C53 2.0(7) . . . . ?
C13 O4 C59 C60 -179.9(3) . . . . ?
O4 C59 C60 C65 72.8(5) . . . . ?
O4 C59 C60 C61 -109.0(4) . . . . ?
C65 C60 C61 C62 -1.2(6) . . . . ?
C59 C60 C61 C62 -179.4(4) . . . . ?
C60 C61 C62 C63 -1.1(6) . . . . ?
C61 C62 C63 C64 2.1(7) . . . . ?
C62 C63 C64 C65 -0.7(7) . . . . ?
C61 C60 C65 C64 2.5(7) . . . . ?
C59 C60 C65 C64 -179.3(4) . . . . ?
C63 C64 C65 C60 -1.6(7) . . . . ?
C17 O5 C66 C67 -167.3(3) . . . . ?
O5 C66 C67 C68 140.0(4) . . . . ?
O5 C66 C67 C72 -37.4(5) . . . . ?
C72 C67 C68 C69 -2.6(7) . . . . ?
C66 C67 C68 C69 179.9(4) . . . . ?
C67 C68 C69 C70 1.5(8) . . . . ?
C68 C69 C70 C71 0.2(8) . . . . ?
C69 C70 C71 C72 -0.6(8) . . . . ?
C70 C71 C72 C67 -0.6(8) . . . . ?
C68 C67 C72 C71 2.2(7) . . . . ?
C66 C67 C72 C71 179.7(4) . . . . ?
C20 O6 C73 C74 -165.5(3) . . . . ?
O6 C73 C74 C75 143.8(4) . . . . ?
O6 C73 C74 C79 -35.2(5) . . . . ?
C79 C74 C75 C76 -0.2(6) . . . . ?
C73 C74 C75 C76 -179.3(4) . . . . ?
C74 C75 C76 C77 1.0(8) . . . . ?
C75 C76 C77 C78 -1.0(8) . . . . ?
C76 C77 C78 C79 0.2(8) . . . . ?
C77 C78 C79 C74 0.6(7) . . . . ?
C75 C74 C79 C78 -0.6(6) . . . . ?
C73 C74 C79 C78 178.5(4) . . . . ?
C24 O7 C80 C81 176.6(4) . . . . ?
O7 C80 C81 C82 112.7(5) . . . . ?
O7 C80 C81 C86 -67.8(6) . . . . ?
C86 C81 C82 C83 1.8(9) . . . . ?
C80 C81 C82 C83 -178.7(5) . . . . ?
C81 C82 C83 C84 -0.8(10) . . . . ?
C82 C83 C84 C85 0.1(12) . . . . ?
C83 C84 C85 C86 -0.3(12) . . . . ?
C82 C81 C86 C85 -2.0(9) . . . . ?
C80 C81 C86 C85 178.5(5) . . . . ?
C84 C85 C86 C81 1.3(11) . . . . ?
C27 O8 C87 C88 -177.5(3) . . . . ?
O8 C87 C88 C89 -95.5(5) . . . . ?
O8 C87 C88 C93 85.6(5) . . . . ?
C93 C88 C89 C90 0.1(7) . . . . ?
C87 C88 C89 C90 -178.9(5) . . . . ?
C88 C89 C90 C91 -1.9(9) . . . . ?
C89 C90 C91 C92 2.9(10) . . . . ?
C90 C91 C92 C93 -2.0(8) . . . . ?
C91 C92 C93 C88 0.2(7) . . . . ?
C89 C88 C93 C92 0.8(7) . . . . ?
C87 C88 C93 C92 179.8(4) . . . . ?
C31 O9 C94 C95 -163.3(3) . . . . ?
O9 C94 C95 C96 155.3(4) . . . . ?
O9 C94 C95 C100 -24.3(5) . . . . ?
C100 C95 C96 C97 0.9(6) . . . . ?
C94 C95 C96 C97 -178.7(4) . . . . ?
C95 C96 C97 C98 0.8(7) . . . . ?
C96 C97 C98 C99 -1.5(7) . . . . ?
C97 C98 C99 C100 0.4(6) . . . . ?
C98 C99 C100 C95 1.4(6) . . . . ?
C96 C95 C100 C99 -2.1(6) . . . . ?
C94 C95 C100 C99 177.5(4) . . . . ?
C34 O10 C101 C102 -173.0(3) . . . . ?
O10 C101 C102 C103 131.3(4) . . . . ?
O10 C101 C102 C107 -48.8(5) . . . . ?
C107 C102 C103 C104 -0.3(6) . . . . ?
C101 C102 C103 C104 179.5(4) . . . . ?
C102 C103 C104 C105 -0.4(7) . . . . ?
C103 C104 C105 C106 1.1(7) . . . . ?
C104 C105 C106 C107 -1.0(7) . . . . ?
C105 C106 C107 C102 0.3(7) . . . . ?
C103 C102 C107 C106 0.4(6) . . . . ?
C101 C102 C107 C106 -179.4(4) . . . . ?
Cl1 C108 C109 Cl2 -178.6(4) . . . . ?

_refine_diff_density_max         1.201
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.075

####################################################################### 
# 
# 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_shelxl_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1858282'
_audit_update_record             
;
2018-07-25 deposited with the CCDC.
2018-09-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C109 H98 Cl4 O10'
_chemical_formula_weight         1709.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   20.5360(5)
_cell_length_b                   21.5224(5)
_cell_length_c                   20.9960(15)
_cell_angle_alpha                90
_cell_angle_beta                 109.550(8)
_cell_angle_gamma                90
_cell_volume                     8744.9(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    31666
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      25.0

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_F_000             3600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.199
_shelx_estimated_absorpt_T_min   0.952
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.952
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            49964
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.020
_diffrn_reflns_theta_max         25.028
_diffrn_reflns_theta_full        25.028
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             15429
_reflns_number_gt                10379
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1593P)²+2.4959P] 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         15429
_refine_ls_number_parameters     1108
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0753
_refine_ls_wR_factor_ref         0.2626
_refine_ls_wR_factor_gt          0.2366
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.103
_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
O1 O 0.31126(11) 0.03928(10) 0.33476(10) 0.0435(5) Uani 1 1 d . . . . .
Cl1 Cl 0.28511(15) 0.23005(12) 0.46027(11) 0.1666(9) Uani 1 1 d D . . . .
C1 C 0.33152(15) 0.40887(13) 0.21321(15) 0.0362(6) Uani 1 1 d . . . . .
O2 O 0.16065(12) 0.19678(9) 0.18726(11) 0.0453(5) Uani 1 1 d . . . . .
Cl2 Cl 0.16400(17) 0.24256(11) 0.55719(16) 0.2116(15) Uani 1 1 d D . . . .
C2 C 0.32673(15) 0.41458(13) 0.27724(15) 0.0374(7) Uani 1 1 d . . . . .
O3 O 0.33734(11) 0.09108(11) 0.08637(10) 0.0463(5) Uani 1 1 d . . . . .
Cl3 Cl 0.47877(8) 0.23609(8) 0.21939(8) 0.1095(5) Uani 1 1 d D . . . .
C3 C 0.38446(15) 0.42895(14) 0.33222(15) 0.0383(7) Uani 1 1 d . . . . .
H3 H 0.379938 0.433701 0.375535 0.046 Uiso 1 1 calc R U . . .
O4 O 0.54507(12) 0.06568(11) 0.28904(11) 0.0483(6) Uani 1 1 d . . . . .
Cl4 Cl 0.35546(9) 0.23560(11) 0.34724(10) 0.1326(7) Uani 1 1 d D . . . .
C4 C 0.44890(15) 0.43655(13) 0.32512(15) 0.0371(7) Uani 1 1 d . . . . .
O5 O 0.47260(12) 0.38994(10) 0.48866(11) 0.0479(6) Uani 1 1 d . . . . .
C5 C 0.45382(15) 0.42968(13) 0.26130(15) 0.0385(7) Uani 1 1 d . . . . .
O7 O 0.51975(11) 0.43662(10) 0.25774(11) 0.0457(5) Uani 1 1 d . . . . .
C7 C 0.51189(16) 0.44760(14) 0.38708(16) 0.0414(7) Uani 1 1 d . . . . .
H7A H 0.498802 0.472916 0.420270 0.050 Uiso 1 1 calc R U . . .
H7B H 0.547148 0.470815 0.374115 0.050 Uiso 1 1 calc R U . . .
O8 O 0.50303(12) 0.14265(12) 0.52417(11) 0.0521(6) Uani 1 1 d . . . . .
C8 C 0.54174(15) 0.38614(14) 0.41883(15) 0.0391(7) Uani 1 1 d . . . . .
O9 O 0.32478(12) 0.32547(10) 0.07126(12) 0.0502(6) Uani 1 1 d . . . . .
C9 C 0.51907(15) 0.35725(15) 0.46715(15) 0.0407(7) Uani 1 1 d . . . . .
O10 O 0.65749(12) 0.26252(11) 0.39619(12) 0.0516(6) Uani 1 1 d . . . . .
C10 C 0.54297(16) 0.29832(15) 0.49063(15) 0.0412(7) Uani 1 1 d . . . . .
H10 H 0.527585 0.279518 0.523989 0.049 Uiso 1 1 calc R U . . .
O110 O 0.26226(10) 0.40511(10) 0.28280(10) 0.0429(5) Uani 1 1 d . . . . .
C105 C 0.4771(2) 0.3259(2) 0.02395(19) 0.0611(10) Uani 1 1 d . . . . .
H105 H 0.497120 0.287610 0.043370 0.073 Uiso 1 1 calc R U . . .
C104 C 0.5152(2) 0.3666(2) -0.0010(2) 0.0716(12) Uani 1 1 d . . . . .
H104 H 0.560901 0.356034 0.001548 0.086 Uiso 1 1 calc R U . . .
C103 C 0.4868(3) 0.4221(2) -0.0293(2) 0.0762(13) Uani 1 1 d . . . . .
H103 H 0.511763 0.449352 -0.048345 0.091 Uiso 1 1 calc R U . . .
C109 C 0.3880(3) 0.2110(2) 0.2789(2) 0.230(5) Uani 1 1 d D U . . .
H10E H 0.407264 0.168368 0.286442 0.276 Uiso 1 1 calc R U . . .
H10F H 0.351598 0.213346 0.233983 0.276 Uiso 1 1 calc R U . . .
C108 C 0.4447(3) 0.2600(2) 0.2869(2) 0.232(5) Uani 1 1 d D U . . .
H10G H 0.480710 0.257803 0.332063 0.278 Uiso 1 1 calc R U . . .
H10H H 0.425227 0.302513 0.279190 0.278 Uiso 1 1 calc R U . . .
C107 C 0.1961(4) 0.2435(4) 0.4937(4) 0.166(2) Uani 1 1 d D U . . .
H10A H 0.168284 0.218264 0.454670 0.199 Uiso 1 1 calc R U . . .
H10B H 0.201462 0.286254 0.478688 0.199 Uiso 1 1 calc R U . . .
C106 C 0.2662(4) 0.2129(4) 0.5329(3) 0.163(2) Uani 1 1 d D U . . .
H10C H 0.263629 0.167969 0.541903 0.196 Uiso 1 1 calc R U . . .
H10D H 0.294339 0.235727 0.573731 0.196 Uiso 1 1 calc R U . . .
C6 C 0.39611(16) 0.41717(13) 0.20585(15) 0.0388(7) Uani 1 1 d . . . . .
H6 H 0.400392 0.414180 0.162280 0.047 Uiso 1 1 calc R U . . .
C12 C 0.61165(16) 0.29562(15) 0.41882(15) 0.0413(7) Uani 1 1 d . . . . .
C11 C 0.58891(16) 0.26594(14) 0.46665(15) 0.0407(7) Uani 1 1 d . . . . .
C13 C 0.58899(16) 0.35467(15) 0.39617(16) 0.0424(7) Uani 1 1 d . . . . .
H13 H 0.606084 0.374226 0.364383 0.051 Uiso 1 1 calc R U . . .
C15 C 0.56560(15) 0.15085(14) 0.44789(15) 0.0399(7) Uani 1 1 d . . . . .
C14 C 0.61157(16) 0.20105(14) 0.49171(15) 0.0419(7) Uani 1 1 d . . . . .
H14A H 0.611151 0.196880 0.538533 0.050 Uiso 1 1 calc R U . . .
H14B H 0.659645 0.194616 0.492744 0.050 Uiso 1 1 calc R U . . .
C16 C 0.51254(16) 0.12250(15) 0.46541(15) 0.0425(7) Uani 1 1 d . . . . .
C19 C 0.53578(16) 0.08605(14) 0.34783(15) 0.0405(7) Uani 1 1 d . . . . .
C18 C 0.48325(15) 0.05731(14) 0.36490(15) 0.0381(7) Uani 1 1 d . . . . .
C17 C 0.47286(16) 0.07626(14) 0.42427(15) 0.0416(7) Uani 1 1 d . . . . .
H17 H 0.437480 0.056922 0.436999 0.050 Uiso 1 1 calc R U . . .
C22 C 0.37845(15) 0.03657(13) 0.26282(15) 0.0371(7) Uani 1 1 d . . . . .
C21 C 0.43787(16) 0.00855(14) 0.32009(15) 0.0394(7) Uani 1 1 d . . . . .
H21A H 0.418866 -0.018548 0.347709 0.047 Uiso 1 1 calc R U . . .
H21B H 0.466211 -0.017640 0.300723 0.047 Uiso 1 1 calc R U . . .
C20 C 0.57651(16) 0.13182(14) 0.38946(15) 0.0404(7) Uani 1 1 d . . . . .
H20 H 0.612676 0.150364 0.377324 0.048 Uiso 1 1 calc R U . . .
C25 C 0.27047(15) 0.09195(13) 0.15791(15) 0.0370(7) Uani 1 1 d . . . . .
C24 C 0.26247(16) 0.07860(13) 0.21933(15) 0.0384(7) Uani 1 1 d . . . . .
H24 H 0.219923 0.087840 0.225896 0.046 Uiso 1 1 calc R U . . .
C23 C 0.31620(16) 0.05166(13) 0.27186(14) 0.0370(7) Uani 1 1 d . . . . .
C26 C 0.33234(16) 0.07612(13) 0.14847(15) 0.0386(7) Uani 1 1 d . . . . .
C27 C 0.38504(16) 0.04813(13) 0.20048(15) 0.0382(7) Uani 1 1 d . . . . .
H27 H 0.426562 0.036684 0.192975 0.046 Uiso 1 1 calc R U . . .
C29 C 0.22825(15) 0.19746(13) 0.11618(14) 0.0367(7) Uani 1 1 d . . . . .
C28 C 0.21495(16) 0.12830(13) 0.10460(15) 0.0392(7) Uani 1 1 d . . . . .
H28A H 0.215339 0.116931 0.059044 0.047 Uiso 1 1 calc R U . . .
H28B H 0.168935 0.117858 0.107149 0.047 Uiso 1 1 calc R U . . .
C30 C 0.20160(15) 0.22966(13) 0.15954(14) 0.0363(7) Uani 1 1 d . . . . .
C34 C 0.26992(15) 0.22904(14) 0.08708(15) 0.0381(7) Uani 1 1 d . . . . .
H34 H 0.288791 0.207449 0.057826 0.046 Uiso 1 1 calc R U . . .
C33 C 0.28460(16) 0.29158(14) 0.09986(15) 0.0385(7) Uani 1 1 d . . . . .
C32 C 0.25645(15) 0.32446(13) 0.14113(14) 0.0364(7) Uani 1 1 d . . . . .
C31 C 0.21593(15) 0.29282(14) 0.17155(15) 0.0376(7) Uani 1 1 d . . . . .
H31 H 0.197557 0.314513 0.201124 0.045 Uiso 1 1 calc R U . . .
C35 C 0.26905(15) 0.39359(13) 0.15278(15) 0.0377(7) Uani 1 1 d . . . . .
H35A H 0.274986 0.412279 0.111988 0.045 Uiso 1 1 calc R U . . .
H35B H 0.227768 0.412758 0.159014 0.045 Uiso 1 1 calc R U . . .
C36 C 0.25673(16) 0.41074(16) 0.34789(16) 0.0434(7) Uani 1 1 d . . . . .
H36A H 0.269672 0.453376 0.365180 0.052 Uiso 1 1 calc R U . . .
H36B H 0.288968 0.381332 0.379218 0.052 Uiso 1 1 calc R U . . .
C38 C 0.13120(16) 0.38860(13) 0.28470(16) 0.0396(7) Uani 1 1 d . . . . .
H38 H 0.140407 0.390557 0.243315 0.047 Uiso 1 1 calc R U . . .
C37 C 0.18440(16) 0.39722(14) 0.34524(15) 0.0405(7) Uani 1 1 d . . . . .
C40 C 0.05014(18) 0.37514(16) 0.34355(18) 0.0494(8) Uani 1 1 d . . . . .
H40 H 0.004355 0.367600 0.342937 0.059 Uiso 1 1 calc R U . . .
C39 C 0.06471(16) 0.37717(14) 0.28403(17) 0.0438(7) Uani 1 1 d . . . . .
H39 H 0.028729 0.370658 0.242205 0.053 Uiso 1 1 calc R U . . .
C41 C 0.10263(19) 0.38415(19) 0.40359(18) 0.0587(10) Uani 1 1 d . . . . .
H41 H 0.092956 0.383452 0.444781 0.070 Uiso 1 1 calc R U . . .
C43 C 0.52897(17) 0.42999(17) 0.19406(16) 0.0474(8) Uani 1 1 d . . . . .
H43A H 0.500996 0.461294 0.161905 0.057 Uiso 1 1 calc R U . . .
H43B H 0.514024 0.388122 0.175337 0.057 Uiso 1 1 calc R U . . .
C42 C 0.16956(19) 0.39426(19) 0.40478(18) 0.0569(9) Uani 1 1 d . . . . .
H42 H 0.205643 0.399206 0.446843 0.068 Uiso 1 1 calc R U . . .
C47 C 0.74366(18) 0.45564(17) 0.22135(18) 0.0540(9) Uani 1 1 d . . . . .
H47 H 0.791105 0.461272 0.226789 0.065 Uiso 1 1 calc R U . . .
C46 C 0.71361(19) 0.48984(19) 0.25821(19) 0.0603(10) Uani 1 1 d . . . . .
H46 H 0.740251 0.519601 0.289591 0.072 Uiso 1 1 calc R U . . .
C45 C 0.64392(19) 0.48173(18) 0.2505(2) 0.0591(10) Uani 1 1 d . . . . .
H45 H 0.623616 0.505610 0.276942 0.071 Uiso 1 1 calc R U . . .
C44 C 0.60437(17) 0.43914(15) 0.20445(16) 0.0443(7) Uani 1 1 d . . . . .
C49 C 0.63557(18) 0.40481(17) 0.16702(17) 0.0509(8) Uani 1 1 d . . . . .
H49 H 0.609134 0.375542 0.134836 0.061 Uiso 1 1 calc R U . . .
C48 C 0.70454(19) 0.41262(18) 0.17594(19) 0.0571(9) Uani 1 1 d . . . . .
H48 H 0.725452 0.388081 0.150491 0.069 Uiso 1 1 calc R U . . .
C50 C 0.44267(18) 0.35877(16) 0.53076(17) 0.0481(8) Uani 1 1 d . . . . .
H50A H 0.478818 0.348953 0.574401 0.058 Uiso 1 1 calc R U . . .
H50B H 0.422180 0.319153 0.509303 0.058 Uiso 1 1 calc R U . . .
C52 C 0.36825(18) 0.45581(15) 0.51402(16) 0.0457(8) Uani 1 1 d . . . . .
H52 H 0.390808 0.472480 0.485026 0.055 Uiso 1 1 calc R U . . .
C51 C 0.38736(17) 0.39825(15) 0.54326(16) 0.0452(8) Uani 1 1 d . . . . .
C54 C 0.2835(2) 0.46606(17) 0.56894(18) 0.0564(9) Uani 1 1 d . . . . .
H54 H 0.247984 0.489311 0.577591 0.068 Uiso 1 1 calc R U . . .
C53 C 0.31638(19) 0.48943(16) 0.52669(18) 0.0526(9) Uani 1 1 d . . . . .
H53 H 0.303413 0.528898 0.506098 0.063 Uiso 1 1 calc R U . . .
C56 C 0.3536(2) 0.37531(18) 0.58581(18) 0.0568(9) Uani 1 1 d . . . . .
H56 H 0.366206 0.335788 0.606383 0.068 Uiso 1 1 calc R U . . .
C55 C 0.3024(2) 0.40864(18) 0.59858(19) 0.0602(10) Uani 1 1 d . . . . .
H55 H 0.279965 0.392210 0.627816 0.072 Uiso 1 1 calc R U . . .
C58 C 0.71460(17) 0.24116(16) 0.31587(19) 0.0497(8) Uani 1 1 d . . . . .
C57 C 0.66752(19) 0.28389(18) 0.33678(19) 0.0566(9) Uani 1 1 d . . . . .
H57A H 0.687816 0.326099 0.344518 0.068 Uiso 1 1 calc R U . . .
H57B H 0.622362 0.286467 0.300006 0.068 Uiso 1 1 calc R U . . .
C61 C 0.8037(2) 0.1692(2) 0.2727(2) 0.0683(11) Uani 1 1 d . . . . .
H61 H 0.835062 0.145026 0.258497 0.082 Uiso 1 1 calc R U . . .
C60 C 0.7931(2) 0.1557(2) 0.3327(2) 0.0715(11) Uani 1 1 d . . . . .
H60 H 0.815781 0.121128 0.358938 0.086 Uiso 1 1 calc R U . . .
C59 C 0.74933(19) 0.19233(18) 0.35488(19) 0.0580(9) Uani 1 1 d . . . . .
H59 H 0.743379 0.183706 0.396972 0.070 Uiso 1 1 calc R U . . .
C62 C 0.7691(2) 0.2170(2) 0.2342(2) 0.0627(10) Uani 1 1 d . . . . .
H62 H 0.775431 0.225650 0.192290 0.075 Uiso 1 1 calc R U . . .
C63 C 0.72518(19) 0.25289(18) 0.2552(2) 0.0566(9) Uani 1 1 d . . . . .
H63 H 0.701533 0.286439 0.227749 0.068 Uiso 1 1 calc R U . . .
C64 C 0.44851(18) 0.11425(17) 0.54156(17) 0.0509(8) Uani 1 1 d . . . . .
H64A H 0.459506 0.069916 0.552611 0.061 Uiso 1 1 calc R U . . .
H64B H 0.405035 0.116444 0.502588 0.061 Uiso 1 1 calc R U . . .
C66 C 0.4647(2) 0.20608(16) 0.62100(16) 0.0530(9) Uani 1 1 d . . . . .
H66 H 0.491759 0.226245 0.598243 0.064 Uiso 1 1 calc R U . . .
C65 C 0.43922(17) 0.14677(17) 0.60126(16) 0.0471(8) Uani 1 1 d . . . . .
C68 C 0.41260(18) 0.20760(19) 0.70735(17) 0.0551(9) Uani 1 1 d . . . . .
H68 H 0.403123 0.228731 0.743004 0.066 Uiso 1 1 calc R U . . .
C67 C 0.4512(2) 0.23593(17) 0.67325(17) 0.0559(9) Uani 1 1 d . . . . .
H67 H 0.468714 0.276603 0.685886 0.067 Uiso 1 1 calc R U . . .
C70 C 0.4014(2) 0.1176(2) 0.6370(2) 0.0635(10) Uani 1 1 d . . . . .
H70 H 0.384938 0.076486 0.625174 0.076 Uiso 1 1 calc R U . . .
C69 C 0.38749(19) 0.1476(2) 0.6892(2) 0.0670(11) Uani 1 1 d . . . . .
H69 H 0.361003 0.127540 0.712596 0.080 Uiso 1 1 calc R U . . .
C72 C 0.59658(16) 0.06980(15) 0.20293(16) 0.0440(7) Uani 1 1 d . . . . .
C71 C 0.59903(17) 0.09314(16) 0.27119(16) 0.0471(8) Uani 1 1 d . . . . .
H71A H 0.644138 0.082523 0.305353 0.057 Uiso 1 1 calc R U . . .
H71B H 0.593974 0.138908 0.269988 0.057 Uiso 1 1 calc R U . . .
C73 C 0.56841(17) 0.01271(15) 0.17777(17) 0.0459(8) Uani 1 1 d . . . . .
H73 H 0.549843 -0.013211 0.204076 0.055 Uiso 1 1 calc R U . . .
C74 C 0.56712(19) -0.00686(16) 0.11442(18) 0.0522(8) Uani 1 1 d . . . . .
H74 H 0.547157 -0.045807 0.097153 0.063 Uiso 1 1 calc R U . . .
C76 C 0.62410(19) 0.08673(18) 0.10158(19) 0.0562(9) Uani 1 1 d . . . . .
H76 H 0.644116 0.112032 0.075979 0.067 Uiso 1 1 calc R U . . .
C75 C 0.5952(2) 0.03079(18) 0.07607(19) 0.0587(9) Uani 1 1 d . . . . .
H75 H 0.594367 0.017699 0.032578 0.070 Uiso 1 1 calc R U . . .
C77 C 0.62439(17) 0.10661(16) 0.16389(17) 0.0504(8) Uani 1 1 d . . . . .
H77 H 0.643781 0.145907 0.180510 0.061 Uiso 1 1 calc R U . . .
C79 C 0.25365(16) 0.04355(14) 0.41663(16) 0.0420(7) Uani 1 1 d . . . . .
C78 C 0.25048(16) 0.06003(15) 0.34616(16) 0.0431(7) Uani 1 1 d . . . . .
H78A H 0.209470 0.040346 0.313060 0.052 Uiso 1 1 calc R U . . .
H78B H 0.246037 0.105616 0.339891 0.052 Uiso 1 1 calc R U . . .
C86 C 0.39903(18) 0.11984(15) 0.01391(16) 0.0459(8) Uani 1 1 d . . . . .
C85 C 0.40338(17) 0.08850(17) 0.07955(17) 0.0490(8) Uani 1 1 d . . . . .
H85A H 0.418060 0.044720 0.079207 0.059 Uiso 1 1 calc R U . . .
H85B H 0.437626 0.110015 0.117967 0.059 Uiso 1 1 calc R U . . .
C84 C 0.20124(19) 0.06442(17) 0.43887(19) 0.0560(9) Uani 1 1 d . . . . .
H84 H 0.165423 0.089501 0.409935 0.067 Uiso 1 1 calc R U . . .
C83 C 0.2002(2) 0.04931(19) 0.5027(2) 0.0632(10) Uani 1 1 d . . . . .
H83 H 0.164137 0.064303 0.517513 0.076 Uiso 1 1 calc R U . . .
C82 C 0.2518(2) 0.01230(18) 0.54464(19) 0.0587(9) Uani 1 1 d . . . . .
H82 H 0.251030 0.001160 0.588154 0.070 Uiso 1 1 calc R U . . .
C81 C 0.30411(19) -0.00824(16) 0.52333(17) 0.0523(8) Uani 1 1 d . . . . .
H81 H 0.339718 -0.033519 0.552261 0.063 Uiso 1 1 calc R U . . .
C80 C 0.30549(17) 0.00761(15) 0.45969(16) 0.0439(7) Uani 1 1 d . . . . .
H80 H 0.342426 -0.006399 0.445673 0.053 Uiso 1 1 calc R U . . .
C91 C 0.4552(2) 0.15213(18) 0.00856(19) 0.0579(9) Uani 1 1 d . . . . .
H91 H 0.496369 0.154655 0.046555 0.070 Uiso 1 1 calc R U . . .
C90 C 0.4524(3) 0.1808(2) -0.0512(2) 0.0726(12) Uani 1 1 d . . . . .
H90 H 0.491475 0.202669 -0.054012 0.087 Uiso 1 1 calc R U . . .
C89 C 0.3926(3) 0.1777(2) -0.1071(2) 0.0716(12) Uani 1 1 d . . . . .
H89 H 0.390468 0.197749 -0.148020 0.086 Uiso 1 1 calc R U . . .
C88 C 0.3368(2) 0.1455(2) -0.1027(2) 0.0699(12) Uani 1 1 d . . . . .
H88 H 0.296083 0.142574 -0.141126 0.084 Uiso 1 1 calc R U . . .
C87 C 0.3391(2) 0.11687(18) -0.04211(17) 0.0576(9) Uani 1 1 d . . . . .
H87 H 0.299766 0.095403 -0.039279 0.069 Uiso 1 1 calc R U . . .
C96 C 0.0041(2) 0.11497(18) 0.3044(2) 0.0631(10) Uani 1 1 d . . . . .
H96 H -0.028879 0.092074 0.317565 0.076 Uiso 1 1 calc R U . . .
C95 C 0.02541(19) 0.09369(17) 0.2535(2) 0.0606(10) Uani 1 1 d . . . . .
H95 H 0.008017 0.055380 0.232099 0.073 Uiso 1 1 calc R U . . .
C94 C 0.07225(18) 0.12735(16) 0.2327(2) 0.0539(9) Uani 1 1 d . . . . .
H94 H 0.086285 0.112403 0.196737 0.065 Uiso 1 1 calc R U . . .
C93 C 0.09859(17) 0.18288(15) 0.26445(18) 0.0468(8) Uani 1 1 d . . . . .
C92 C 0.1450(2) 0.22455(16) 0.24114(19) 0.0522(9) Uani 1 1 d . . . . .
H92A H 0.121858 0.264945 0.226331 0.063 Uiso 1 1 calc R U . . .
H92B H 0.188305 0.232382 0.279133 0.063 Uiso 1 1 calc R U . . .
C97 C 0.0304(2) 0.16986(19) 0.3367(2) 0.0606(10) Uani 1 1 d . . . . .
H97 H 0.016016 0.184485 0.372572 0.073 Uiso 1 1 calc R U . . .
C101 C 0.3845(2) 0.39705(18) -0.0041(2) 0.0661(10) Uani 1 1 d . . . . .
H101 H 0.339938 0.408760 -0.003936 0.079 Uiso 1 1 calc R U . . .
C100 C 0.41152(19) 0.34014(17) 0.02097(17) 0.0530(8) Uani 1 1 d . . . . .
C99 C 0.36853(18) 0.29327(16) 0.04281(18) 0.0499(8) Uani 1 1 d . . . . .
H99A H 0.340466 0.268560 0.003415 0.060 Uiso 1 1 calc R U . . .
H99B H 0.398992 0.264546 0.076602 0.060 Uiso 1 1 calc R U . . .
C98 C 0.07774(19) 0.20358(16) 0.31716(18) 0.0527(8) Uani 1 1 d . . . . .
H98 H 0.096074 0.241131 0.339891 0.063 Uiso 1 1 calc R U . . .
C102 C 0.4225(3) 0.4375(2) -0.0297(2) 0.0774(12) Uani 1 1 d . . . . .
H102 H 0.403191 0.476420 -0.047702 0.093 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
O1 C23 1.384(3) . ?
O1 C78 1.419(4) . ?
Cl1 C106 1.734(7) . ?
Cl1 C107 2.187(8) . ?
C1 C2 1.386(4) . ?
C1 C6 1.397(4) . ?
C1 C35 1.508(4) . ?
O2 C30 1.369(4) . ?
O2 C92 1.408(4) . ?
Cl2 C107 1.673(8) . ?
C2 O110 1.383(3) . ?
C2 C3 1.385(4) . ?
O3 C26 1.380(4) . ?
O3 C85 1.412(4) . ?
Cl3 C108 1.8512(10) . ?
C3 C4 1.390(4) . ?
C3 H3 0.9500 . ?
O4 C19 1.382(4) . ?
O4 C71 1.413(4) . ?
Cl4 C109 1.8509(10) . ?
C4 C5 1.385(4) . ?
C4 C7 1.515(4) . ?
O5 C9 1.378(4) . ?
O5 C50 1.405(4) . ?
C5 C6 1.382(4) . ?
C5 O7 1.389(4) . ?
O7 C43 1.419(4) . ?
C7 C8 1.515(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
O8 C16 1.382(4) . ?
O8 C64 1.426(4) . ?
C8 C13 1.391(4) . ?
C8 C9 1.396(4) . ?
O9 C33 1.380(4) . ?
O9 C99 1.415(4) . ?
C9 C10 1.390(4) . ?
O10 C12 1.385(4) . ?
O10 C57 1.408(4) . ?
C10 C11 1.395(4) . ?
C10 H10 0.9500 . ?
O110 C36 1.414(4) . ?
C105 C100 1.363(5) . ?
C105 C104 1.387(6) . ?
C105 H105 0.9500 . ?
C104 C103 1.375(7) . ?
C104 H104 0.9500 . ?
C103 C102 1.359(6) . ?
C103 H103 0.9500 . ?
C109 C108 1.5379(10) . ?
C109 H10E 0.9900 . ?
C109 H10F 0.9900 . ?
C108 H10G 0.9900 . ?
C108 H10H 0.9900 . ?
C107 C106 1.547(7) . ?
C107 H10A 0.9900 . ?
C107 H10B 0.9900 . ?
C106 H10C 0.9900 . ?
C106 H10D 0.9900 . ?
C6 H6 0.9500 . ?
C12 C13 1.382(5) . ?
C12 C11 1.396(4) . ?
C11 C14 1.510(4) . ?
C13 H13 0.9500 . ?
C15 C20 1.381(4) . ?
C15 C16 1.401(4) . ?
C15 C14 1.524(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C16 C17 1.389(4) . ?
C19 C18 1.390(4) . ?
C19 C20 1.395(4) . ?
C18 C17 1.394(4) . ?
C18 C21 1.506(4) . ?
C17 H17 0.9500 . ?
C22 C27 1.383(4) . ?
C22 C23 1.392(4) . ?
C22 C21 1.522(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C20 H20 0.9500 . ?
C25 C24 1.384(4) . ?
C25 C26 1.392(4) . ?
C25 C28 1.520(4) . ?
C24 C23 1.398(4) . ?
C24 H24 0.9500 . ?
C26 C27 1.391(4) . ?
C27 H27 0.9500 . ?
C29 C34 1.385(4) . ?
C29 C30 1.394(4) . ?
C29 C28 1.518(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C30 C31 1.396(4) . ?
C34 C33 1.386(4) . ?
C34 H34 0.9500 . ?
C33 C32 1.386(4) . ?
C32 C31 1.386(4) . ?
C32 C35 1.516(4) . ?
C31 H31 0.9500 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.496(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C38 C39 1.383(4) . ?
C38 C37 1.384(4) . ?
C38 H38 0.9500 . ?
C37 C42 1.384(4) . ?
C40 C41 1.371(5) . ?
C40 C39 1.380(4) . ?
C40 H40 0.9500 . ?
C39 H39 0.9500 . ?
C41 C42 1.383(5) . ?
C41 H41 0.9500 . ?
C43 C44 1.503(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C42 H42 0.9500 . ?
C47 C46 1.357(5) . ?
C47 C48 1.378(5) . ?
C47 H47 0.9500 . ?
C46 C45 1.396(5) . ?
C46 H46 0.9500 . ?
C45 C44 1.381(5) . ?
C45 H45 0.9500 . ?
C44 C49 1.383(4) . ?
C49 C48 1.375(5) . ?
C49 H49 0.9500 . ?
C48 H48 0.9500 . ?
C50 C51 1.510(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C52 C51 1.380(5) . ?
C52 C53 1.385(5) . ?
C52 H52 0.9500 . ?
C51 C56 1.392(5) . ?
C54 C53 1.378(5) . ?
C54 C55 1.380(5) . ?
C54 H54 0.9500 . ?
C53 H53 0.9500 . ?
C56 C55 1.371(5) . ?
C56 H56 0.9500 . ?
C55 H55 0.9500 . ?
C58 C59 1.376(5) . ?
C58 C63 1.384(5) . ?
C58 C57 1.502(5) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C61 C62 1.353(6) . ?
C61 C60 1.379(6) . ?
C61 H61 0.9500 . ?
C60 C59 1.388(5) . ?
C60 H60 0.9500 . ?
C59 H59 0.9500 . ?
C62 C63 1.369(5) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 C65 1.503(4) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C66 C67 1.377(5) . ?
C66 C65 1.389(5) . ?
C66 H66 0.9500 . ?
C65 C70 1.396(5) . ?
C68 C67 1.375(5) . ?
C68 C69 1.395(6) . ?
C68 H68 0.9500 . ?
C67 H67 0.9500 . ?
C70 C69 1.383(5) . ?
C70 H70 0.9500 . ?
C69 H69 0.9500 . ?
C72 C73 1.385(5) . ?
C72 C77 1.392(5) . ?
C72 C71 1.504(4) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C73 C74 1.387(5) . ?
C73 H73 0.9500 . ?
C74 C75 1.396(5) . ?
C74 H74 0.9500 . ?
C76 C75 1.369(5) . ?
C76 C77 1.375(5) . ?
C76 H76 0.9500 . ?
C75 H75 0.9500 . ?
C77 H77 0.9500 . ?
C79 C80 1.380(5) . ?
C79 C84 1.384(5) . ?
C79 C78 1.502(4) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C86 C91 1.383(5) . ?
C86 C87 1.390(5) . ?
C86 C85 1.510(5) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C84 C83 1.386(5) . ?
C84 H84 0.9500 . ?
C83 C82 1.382(5) . ?
C83 H83 0.9500 . ?
C82 C81 1.367(5) . ?
C82 H82 0.9500 . ?
C81 C80 1.389(5) . ?
C81 H81 0.9500 . ?
C80 H80 0.9500 . ?
C91 C90 1.381(5) . ?
C91 H91 0.9500 . ?
C90 C89 1.386(7) . ?
C90 H90 0.9500 . ?
C89 C88 1.369(6) . ?
C89 H89 0.9500 . ?
C88 C87 1.400(5) . ?
C88 H88 0.9500 . ?
C87 H87 0.9500 . ?
C96 C95 1.362(5) . ?
C96 C97 1.380(6) . ?
C96 H96 0.9500 . ?
C95 C94 1.387(5) . ?
C95 H95 0.9500 . ?
C94 C93 1.387(5) . ?
C94 H94 0.9500 . ?
C93 C98 1.387(5) . ?
C93 C92 1.505(5) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C97 C98 1.381(5) . ?
C97 H97 0.9500 . ?
C101 C100 1.375(5) . ?
C101 C102 1.391(6) . ?
C101 H101 0.9500 . ?
C100 C99 1.509(5) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C98 H98 0.9500 . ?
C102 H102 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
C23 O1 C78 116.7(2) . . ?
C106 Cl1 C107 44.7(3) . . ?
C2 C1 C6 118.3(3) . . ?
C2 C1 C35 121.3(3) . . ?
C6 C1 C35 120.4(3) . . ?
C30 O2 C92 117.4(2) . . ?
O110 C2 C3 122.6(3) . . ?
O110 C2 C1 116.7(3) . . ?
C3 C2 C1 120.6(3) . . ?
C26 O3 C85 117.7(2) . . ?
C2 C3 C4 121.1(3) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C19 O4 C71 117.3(2) . . ?
C5 C4 C3 118.1(3) . . ?
C5 C4 C7 122.0(3) . . ?
C3 C4 C7 119.7(3) . . ?
C9 O5 C50 117.3(2) . . ?
C6 C5 C4 121.1(3) . . ?
C6 C5 O7 123.5(3) . . ?
C4 C5 O7 115.4(3) . . ?
C5 O7 C43 118.7(2) . . ?
C4 C7 C8 110.1(2) . . ?
C4 C7 H7A 109.6 . . ?
C8 C7 H7A 109.6 . . ?
C4 C7 H7B 109.6 . . ?
C8 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
C16 O8 C64 116.9(2) . . ?
C13 C8 C9 118.2(3) . . ?
C13 C8 C7 120.0(3) . . ?
C9 C8 C7 121.6(3) . . ?
C33 O9 C99 118.8(2) . . ?
O5 C9 C10 123.4(3) . . ?
O5 C9 C8 116.5(3) . . ?
C10 C9 C8 120.0(3) . . ?
C12 O10 C57 117.0(3) . . ?
C9 C10 C11 122.0(3) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 H10 119.0 . . ?
C2 O110 C36 117.3(2) . . ?
C100 C105 C104 120.9(4) . . ?
C100 C105 H105 119.5 . . ?
C104 C105 H105 119.5 . . ?
C103 C104 C105 120.1(4) . . ?
C103 C104 H104 120.0 . . ?
C105 C104 H104 120.0 . . ?
C102 C103 C104 118.9(4) . . ?
C102 C103 H103 120.5 . . ?
C104 C103 H103 120.5 . . ?
C108 C109 Cl4 100.12(19) . . ?
C108 C109 H10E 111.7 . . ?
Cl4 C109 H10E 111.7 . . ?
C108 C109 H10F 111.7 . . ?
Cl4 C109 H10F 111.7 . . ?
H10E C109 H10F 109.5 . . ?
C109 C108 Cl3 101.1(2) . . ?
C109 C108 H10G 111.6 . . ?
Cl3 C108 H10G 111.6 . . ?
C109 C108 H10H 111.6 . . ?
Cl3 C108 H10H 111.6 . . ?
H10G C108 H10H 109.4 . . ?
C106 C107 Cl2 96.7(5) . . ?
C106 C107 Cl1 52.0(4) . . ?
Cl2 C107 Cl1 148.1(4) . . ?
C106 C107 H10A 112.4 . . ?
Cl2 C107 H10A 112.4 . . ?
Cl1 C107 H10A 88.5 . . ?
C106 C107 H10B 112.4 . . ?
Cl2 C107 H10B 112.4 . . ?
Cl1 C107 H10B 80.0 . . ?
H10A C107 H10B 110.0 . . ?
C107 C106 Cl1 83.4(4) . . ?
C107 C106 H10C 114.7 . . ?
Cl1 C106 H10C 114.7 . . ?
C107 C106 H10D 114.7 . . ?
Cl1 C106 H10D 114.7 . . ?
H10C C106 H10D 111.8 . . ?
C5 C6 C1 120.7(3) . . ?
C5 C6 H6 119.7 . . ?
C1 C6 H6 119.7 . . ?
C13 C12 O10 123.0(3) . . ?
C13 C12 C11 120.9(3) . . ?
O10 C12 C11 116.2(3) . . ?
C10 C11 C12 117.4(3) . . ?
C10 C11 C14 120.2(3) . . ?
C12 C11 C14 122.4(3) . . ?
C12 C13 C8 121.5(3) . . ?
C12 C13 H13 119.2 . . ?
C8 C13 H13 119.2 . . ?
C20 C15 C16 118.4(3) . . ?
C20 C15 C14 119.6(3) . . ?
C16 C15 C14 121.9(3) . . ?
C11 C14 C15 112.9(2) . . ?
C11 C14 H14A 109.0 . . ?
C15 C14 H14A 109.0 . . ?
C11 C14 H14B 109.0 . . ?
C15 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
O8 C16 C17 123.5(3) . . ?
O8 C16 C15 116.9(3) . . ?
C17 C16 C15 119.6(3) . . ?
O4 C19 C18 116.1(3) . . ?
O4 C19 C20 123.4(3) . . ?
C18 C19 C20 120.5(3) . . ?
C19 C18 C17 117.7(3) . . ?
C19 C18 C21 121.3(3) . . ?
C17 C18 C21 121.0(3) . . ?
C16 C17 C18 122.1(3) . . ?
C16 C17 H17 118.9 . . ?
C18 C17 H17 118.9 . . ?
C27 C22 C23 118.2(3) . . ?
C27 C22 C21 120.8(3) . . ?
C23 C22 C21 121.0(3) . . ?
C18 C21 C22 112.5(2) . . ?
C18 C21 H21A 109.1 . . ?
C22 C21 H21A 109.1 . . ?
C18 C21 H21B 109.1 . . ?
C22 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
C15 C20 C19 121.6(3) . . ?
C15 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C24 C25 C26 118.7(3) . . ?
C24 C25 C28 120.0(3) . . ?
C26 C25 C28 121.1(3) . . ?
C25 C24 C23 120.8(3) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
O1 C23 C22 116.7(3) . . ?
O1 C23 C24 122.8(3) . . ?
C22 C23 C24 120.5(3) . . ?
O3 C26 C27 123.9(3) . . ?
O3 C26 C25 115.9(3) . . ?
C27 C26 C25 120.1(3) . . ?
C22 C27 C26 121.6(3) . . ?
C22 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C34 C29 C30 118.7(3) . . ?
C34 C29 C28 121.0(3) . . ?
C30 C29 C28 120.2(3) . . ?
C29 C28 C25 109.7(2) . . ?
C29 C28 H28A 109.7 . . ?
C25 C28 H28A 109.7 . . ?
C29 C28 H28B 109.7 . . ?
C25 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
O2 C30 C29 116.9(3) . . ?
O2 C30 C31 123.3(3) . . ?
C29 C30 C31 119.8(3) . . ?
C29 C34 C33 121.2(3) . . ?
C29 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
O9 C33 C34 123.5(3) . . ?
O9 C33 C32 115.9(3) . . ?
C34 C33 C32 120.5(3) . . ?
C31 C32 C33 118.5(3) . . ?
C31 C32 C35 120.3(3) . . ?
C33 C32 C35 121.2(3) . . ?
C32 C31 C30 121.2(3) . . ?
C32 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C1 C35 C32 113.6(2) . . ?
C1 C35 H35A 108.8 . . ?
C32 C35 H35A 108.8 . . ?
C1 C35 H35B 108.8 . . ?
C32 C35 H35B 108.8 . . ?
H35A C35 H35B 107.7 . . ?
O110 C36 C37 110.3(2) . . ?
O110 C36 H36A 109.6 . . ?
C37 C36 H36A 109.6 . . ?
O110 C36 H36B 109.6 . . ?
C37 C36 H36B 109.6 . . ?
H36A C36 H36B 108.1 . . ?
C39 C38 C37 120.4(3) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C38 C37 C42 118.6(3) . . ?
C38 C37 C36 121.9(3) . . ?
C42 C37 C36 119.4(3) . . ?
C41 C40 C39 119.1(3) . . ?
C41 C40 H40 120.4 . . ?
C39 C40 H40 120.4 . . ?
C40 C39 C38 120.6(3) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C40 C41 C42 120.6(3) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
O7 C43 C44 107.8(2) . . ?
O7 C43 H43A 110.1 . . ?
C44 C43 H43A 110.1 . . ?
O7 C43 H43B 110.1 . . ?
C44 C43 H43B 110.1 . . ?
H43A C43 H43B 108.5 . . ?
C41 C42 C37 120.6(3) . . ?
C41 C42 H42 119.7 . . ?
C37 C42 H42 119.7 . . ?
C46 C47 C48 119.2(3) . . ?
C46 C47 H47 120.4 . . ?
C48 C47 H47 120.4 . . ?
C47 C46 C45 120.6(3) . . ?
C47 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C44 C45 C46 120.3(3) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C45 C44 C49 118.4(3) . . ?
C45 C44 C43 121.7(3) . . ?
C49 C44 C43 119.9(3) . . ?
C48 C49 C44 120.6(3) . . ?
C48 C49 H49 119.7 . . ?
C44 C49 H49 119.7 . . ?
C49 C48 C47 120.8(3) . . ?
C49 C48 H48 119.6 . . ?
C47 C48 H48 119.6 . . ?
O5 C50 C51 110.7(3) . . ?
O5 C50 H50A 109.5 . . ?
C51 C50 H50A 109.5 . . ?
O5 C50 H50B 109.5 . . ?
C51 C50 H50B 109.5 . . ?
H50A C50 H50B 108.1 . . ?
C51 C52 C53 120.4(3) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 H52 119.8 . . ?
C52 C51 C56 118.4(3) . . ?
C52 C51 C50 123.1(3) . . ?
C56 C51 C50 118.5(3) . . ?
C53 C54 C55 119.5(3) . . ?
C53 C54 H54 120.2 . . ?
C55 C54 H54 120.2 . . ?
C54 C53 C52 120.5(3) . . ?
C54 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
C55 C56 C51 121.3(3) . . ?
C55 C56 H56 119.4 . . ?
C51 C56 H56 119.4 . . ?
C56 C55 C54 119.9(3) . . ?
C56 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
C59 C58 C63 118.5(3) . . ?
C59 C58 C57 123.3(3) . . ?
C63 C58 C57 118.1(3) . . ?
O10 C57 C58 111.0(3) . . ?
O10 C57 H57A 109.4 . . ?
C58 C57 H57A 109.4 . . ?
O10 C57 H57B 109.4 . . ?
C58 C57 H57B 109.4 . . ?
H57A C57 H57B 108.0 . . ?
C62 C61 C60 119.6(4) . . ?
C62 C61 H61 120.2 . . ?
C60 C61 H61 120.2 . . ?
C61 C60 C59 120.3(4) . . ?
C61 C60 H60 119.8 . . ?
C59 C60 H60 119.8 . . ?
C58 C59 C60 119.9(4) . . ?
C58 C59 H59 120.0 . . ?
C60 C59 H59 120.0 . . ?
C61 C62 C63 120.5(4) . . ?
C61 C62 H62 119.8 . . ?
C63 C62 H62 119.8 . . ?
C62 C63 C58 121.1(4) . . ?
C62 C63 H63 119.4 . . ?
C58 C63 H63 119.4 . . ?
O8 C64 C65 110.1(3) . . ?
O8 C64 H64A 109.6 . . ?
C65 C64 H64A 109.6 . . ?
O8 C64 H64B 109.6 . . ?
C65 C64 H64B 109.6 . . ?
H64A C64 H64B 108.2 . . ?
C67 C66 C65 120.6(3) . . ?
C67 C66 H66 119.7 . . ?
C65 C66 H66 119.7 . . ?
C66 C65 C70 118.4(3) . . ?
C66 C65 C64 122.4(3) . . ?
C70 C65 C64 119.2(3) . . ?
C67 C68 C69 119.5(3) . . ?
C67 C68 H68 120.2 . . ?
C69 C68 H68 120.2 . . ?
C68 C67 C66 120.9(4) . . ?
C68 C67 H67 119.6 . . ?
C66 C67 H67 119.6 . . ?
C69 C70 C65 121.0(4) . . ?
C69 C70 H70 119.5 . . ?
C65 C70 H70 119.5 . . ?
C70 C69 C68 119.6(4) . . ?
C70 C69 H69 120.2 . . ?
C68 C69 H69 120.2 . . ?
C73 C72 C77 118.8(3) . . ?
C73 C72 C71 122.4(3) . . ?
C77 C72 C71 118.8(3) . . ?
O4 C71 C72 109.5(3) . . ?
O4 C71 H71A 109.8 . . ?
C72 C71 H71A 109.8 . . ?
O4 C71 H71B 109.8 . . ?
C72 C71 H71B 109.8 . . ?
H71A C71 H71B 108.2 . . ?
C72 C73 C74 120.4(3) . . ?
C72 C73 H73 119.8 . . ?
C74 C73 H73 119.8 . . ?
C73 C74 C75 119.9(3) . . ?
C73 C74 H74 120.1 . . ?
C75 C74 H74 120.1 . . ?
C75 C76 C77 120.6(3) . . ?
C75 C76 H76 119.7 . . ?
C77 C76 H76 119.7 . . ?
C76 C75 C74 119.5(3) . . ?
C76 C75 H75 120.2 . . ?
C74 C75 H75 120.2 . . ?
C76 C77 C72 120.7(3) . . ?
C76 C77 H77 119.6 . . ?
C72 C77 H77 119.6 . . ?
C80 C79 C84 118.5(3) . . ?
C80 C79 C78 123.2(3) . . ?
C84 C79 C78 118.3(3) . . ?
O1 C78 C79 110.0(2) . . ?
O1 C78 H78A 109.7 . . ?
C79 C78 H78A 109.7 . . ?
O1 C78 H78B 109.7 . . ?
C79 C78 H78B 109.7 . . ?
H78A C78 H78B 108.2 . . ?
C91 C86 C87 118.7(3) . . ?
C91 C86 C85 120.2(3) . . ?
C87 C86 C85 121.1(3) . . ?
O3 C85 C86 108.0(3) . . ?
O3 C85 H85A 110.1 . . ?
C86 C85 H85A 110.1 . . ?
O3 C85 H85B 110.1 . . ?
C86 C85 H85B 110.1 . . ?
H85A C85 H85B 108.4 . . ?
C79 C84 C83 121.1(3) . . ?
C79 C84 H84 119.5 . . ?
C83 C84 H84 119.5 . . ?
C82 C83 C84 119.6(3) . . ?
C82 C83 H83 120.2 . . ?
C84 C83 H83 120.2 . . ?
C81 C82 C83 119.8(3) . . ?
C81 C82 H82 120.1 . . ?
C83 C82 H82 120.1 . . ?
C82 C81 C80 120.4(3) . . ?
C82 C81 H81 119.8 . . ?
C80 C81 H81 119.8 . . ?
C79 C80 C81 120.6(3) . . ?
C79 C80 H80 119.7 . . ?
C81 C80 H80 119.7 . . ?
C90 C91 C86 121.0(4) . . ?
C90 C91 H91 119.5 . . ?
C86 C91 H91 119.5 . . ?
C91 C90 C89 120.2(4) . . ?
C91 C90 H90 119.9 . . ?
C89 C90 H90 119.9 . . ?
C88 C89 C90 119.4(4) . . ?
C88 C89 H89 120.3 . . ?
C90 C89 H89 120.3 . . ?
C89 C88 C87 120.6(4) . . ?
C89 C88 H88 119.7 . . ?
C87 C88 H88 119.7 . . ?
C86 C87 C88 120.0(4) . . ?
C86 C87 H87 120.0 . . ?
C88 C87 H87 120.0 . . ?
C95 C96 C97 119.8(3) . . ?
C95 C96 H96 120.1 . . ?
C97 C96 H96 120.1 . . ?
C96 C95 C94 120.7(3) . . ?
C96 C95 H95 119.6 . . ?
C94 C95 H95 119.6 . . ?
C95 C94 C93 119.9(3) . . ?
C95 C94 H94 120.0 . . ?
C93 C94 H94 120.0 . . ?
C98 C93 C94 119.0(3) . . ?
C98 C93 C92 117.8(3) . . ?
C94 C93 C92 123.0(3) . . ?
O2 C92 C93 110.4(3) . . ?
O2 C92 H92A 109.6 . . ?
C93 C92 H92A 109.6 . . ?
O2 C92 H92B 109.6 . . ?
C93 C92 H92B 109.6 . . ?
H92A C92 H92B 108.1 . . ?
C96 C97 C98 120.2(3) . . ?
C96 C97 H97 119.9 . . ?
C98 C97 H97 119.9 . . ?
C100 C101 C102 119.9(4) . . ?
C100 C101 H101 120.1 . . ?
C102 C101 H101 120.1 . . ?
C105 C100 C101 118.9(4) . . ?
C105 C100 C99 120.4(3) . . ?
C101 C100 C99 120.6(3) . . ?
O9 C99 C100 108.6(3) . . ?
O9 C99 H99A 110.0 . . ?
C100 C99 H99A 110.0 . . ?
O9 C99 H99B 110.0 . . ?
C100 C99 H99B 110.0 . . ?
H99A C99 H99B 108.3 . . ?
C97 C98 C93 120.3(3) . . ?
C97 C98 H98 119.9 . . ?
C93 C98 H98 119.9 . . ?
C103 C102 C101 121.0(4) . . ?
C103 C102 H102 119.5 . . ?
C101 C102 H102 119.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 O110 -179.0(2) . . . . ?
C35 C1 C2 O110 0.5(4) . . . . ?
C6 C1 C2 C3 0.8(4) . . . . ?
C35 C1 C2 C3 -179.7(3) . . . . ?
O110 C2 C3 C4 178.3(3) . . . . ?
C1 C2 C3 C4 -1.6(4) . . . . ?
C2 C3 C4 C5 0.4(4) . . . . ?
C2 C3 C4 C7 -175.5(3) . . . . ?
C3 C4 C5 C6 1.6(4) . . . . ?
C7 C4 C5 C6 177.4(3) . . . . ?
C3 C4 C5 O7 -178.8(2) . . . . ?
C7 C4 C5 O7 -3.0(4) . . . . ?
C6 C5 O7 C43 -0.6(4) . . . . ?
C4 C5 O7 C43 179.8(3) . . . . ?
C5 C4 C7 C8 -90.0(3) . . . . ?
C3 C4 C7 C8 85.7(3) . . . . ?
C4 C7 C8 C13 86.5(3) . . . . ?
C4 C7 C8 C9 -88.4(3) . . . . ?
C50 O5 C9 C10 -7.2(4) . . . . ?
C50 O5 C9 C8 172.3(3) . . . . ?
C13 C8 C9 O5 179.7(3) . . . . ?
C7 C8 C9 O5 -5.4(4) . . . . ?
C13 C8 C9 C10 -0.8(4) . . . . ?
C7 C8 C9 C10 174.1(3) . . . . ?
O5 C9 C10 C11 178.6(3) . . . . ?
C8 C9 C10 C11 -0.9(4) . . . . ?
C3 C2 O110 C36 0.1(4) . . . . ?
C1 C2 O110 C36 179.9(2) . . . . ?
C100 C105 C104 C103 -0.1(6) . . . . ?
C105 C104 C103 C102 2.9(6) . . . . ?
Cl4 C109 C108 Cl3 179.6(3) . . . . ?
Cl2 C107 C106 Cl1 -173.4(4) . . . . ?
C4 C5 C6 C1 -2.3(4) . . . . ?
O7 C5 C6 C1 178.1(3) . . . . ?
C2 C1 C6 C5 1.1(4) . . . . ?
C35 C1 C6 C5 -178.4(3) . . . . ?
C57 O10 C12 C13 -15.7(4) . . . . ?
C57 O10 C12 C11 164.4(3) . . . . ?
C9 C10 C11 C12 1.5(4) . . . . ?
C9 C10 C11 C14 -177.8(3) . . . . ?
C13 C12 C11 C10 -0.3(4) . . . . ?
O10 C12 C11 C10 179.7(2) . . . . ?
C13 C12 C11 C14 178.9(3) . . . . ?
O10 C12 C11 C14 -1.1(4) . . . . ?
O10 C12 C13 C8 178.6(3) . . . . ?
C11 C12 C13 C8 -1.5(5) . . . . ?
C9 C8 C13 C12 2.0(4) . . . . ?
C7 C8 C13 C12 -173.0(3) . . . . ?
C10 C11 C14 C15 91.4(3) . . . . ?
C12 C11 C14 C15 -87.8(4) . . . . ?
C20 C15 C14 C11 82.5(4) . . . . ?
C16 C15 C14 C11 -98.3(3) . . . . ?
C64 O8 C16 C17 -1.0(5) . . . . ?
C64 O8 C16 C15 179.3(3) . . . . ?
C20 C15 C16 O8 180.0(3) . . . . ?
C14 C15 C16 O8 0.7(4) . . . . ?
C20 C15 C16 C17 0.3(5) . . . . ?
C14 C15 C16 C17 -179.0(3) . . . . ?
C71 O4 C19 C18 -178.7(3) . . . . ?
C71 O4 C19 C20 0.2(4) . . . . ?
O4 C19 C18 C17 179.4(3) . . . . ?
C20 C19 C18 C17 0.5(4) . . . . ?
O4 C19 C18 C21 -2.1(4) . . . . ?
C20 C19 C18 C21 179.0(3) . . . . ?
O8 C16 C17 C18 179.4(3) . . . . ?
C15 C16 C17 C18 -1.0(5) . . . . ?
C19 C18 C17 C16 0.6(5) . . . . ?
C21 C18 C17 C16 -177.9(3) . . . . ?
C19 C18 C21 C22 -83.3(3) . . . . ?
C17 C18 C21 C22 95.2(3) . . . . ?
C27 C22 C21 C18 92.5(3) . . . . ?
C23 C22 C21 C18 -87.1(3) . . . . ?
C16 C15 C20 C19 0.7(5) . . . . ?
C14 C15 C20 C19 180.0(3) . . . . ?
O4 C19 C20 C15 -179.9(3) . . . . ?
C18 C19 C20 C15 -1.1(5) . . . . ?
C26 C25 C24 C23 2.2(4) . . . . ?
C28 C25 C24 C23 -172.5(3) . . . . ?
C78 O1 C23 C22 174.1(2) . . . . ?
C78 O1 C23 C24 -5.2(4) . . . . ?
C27 C22 C23 O1 179.8(2) . . . . ?
C21 C22 C23 O1 -0.7(4) . . . . ?
C27 C22 C23 C24 -0.9(4) . . . . ?
C21 C22 C23 C24 178.7(3) . . . . ?
C25 C24 C23 O1 177.9(3) . . . . ?
C25 C24 C23 C22 -1.3(4) . . . . ?
C85 O3 C26 C27 -12.2(4) . . . . ?
C85 O3 C26 C25 166.5(3) . . . . ?
C24 C25 C26 O3 -179.5(2) . . . . ?
C28 C25 C26 O3 -4.9(4) . . . . ?
C24 C25 C26 C27 -0.8(4) . . . . ?
C28 C25 C26 C27 173.8(3) . . . . ?
C23 C22 C27 C26 2.3(4) . . . . ?
C21 C22 C27 C26 -177.3(3) . . . . ?
O3 C26 C27 C22 177.1(3) . . . . ?
C25 C26 C27 C22 -1.5(4) . . . . ?
C34 C29 C28 C25 88.7(3) . . . . ?
C30 C29 C28 C25 -87.7(3) . . . . ?
C24 C25 C28 C29 87.0(3) . . . . ?
C26 C25 C28 C29 -87.5(3) . . . . ?
C92 O2 C30 C29 167.4(3) . . . . ?
C92 O2 C30 C31 -14.1(4) . . . . ?
C34 C29 C30 O2 180.0(2) . . . . ?
C28 C29 C30 O2 -3.5(4) . . . . ?
C34 C29 C30 C31 1.4(4) . . . . ?
C28 C29 C30 C31 178.0(3) . . . . ?
C30 C29 C34 C33 -0.7(4) . . . . ?
C28 C29 C34 C33 -177.2(3) . . . . ?
C99 O9 C33 C34 -18.0(4) . . . . ?
C99 O9 C33 C32 164.5(3) . . . . ?
C29 C34 C33 O9 -178.8(3) . . . . ?
C29 C34 C33 C32 -1.5(4) . . . . ?
O9 C33 C32 C31 -179.7(2) . . . . ?
C34 C33 C32 C31 2.8(4) . . . . ?
O9 C33 C32 C35 0.7(4) . . . . ?
C34 C33 C32 C35 -176.9(3) . . . . ?
C33 C32 C31 C30 -2.0(4) . . . . ?
C35 C32 C31 C30 177.6(3) . . . . ?
O2 C30 C31 C32 -178.5(3) . . . . ?
C29 C30 C31 C32 -0.1(4) . . . . ?
C2 C1 C35 C32 -87.9(3) . . . . ?
C6 C1 C35 C32 91.6(3) . . . . ?
C31 C32 C35 C1 89.3(3) . . . . ?
C33 C32 C35 C1 -91.1(3) . . . . ?
C2 O110 C36 C37 -178.3(2) . . . . ?
C39 C38 C37 C42 -0.1(5) . . . . ?
C39 C38 C37 C36 -179.0(3) . . . . ?
O110 C36 C37 C38 -7.4(4) . . . . ?
O110 C36 C37 C42 173.7(3) . . . . ?
C41 C40 C39 C38 -0.5(5) . . . . ?
C37 C38 C39 C40 1.0(5) . . . . ?
C39 C40 C41 C42 -0.9(6) . . . . ?
C5 O7 C43 C44 -179.6(2) . . . . ?
C40 C41 C42 C37 1.9(6) . . . . ?
C38 C37 C42 C41 -1.3(5) . . . . ?
C36 C37 C42 C41 177.6(3) . . . . ?
C48 C47 C46 C45 0.0(6) . . . . ?
C47 C46 C45 C44 -0.8(6) . . . . ?
C46 C45 C44 C49 0.4(6) . . . . ?
C46 C45 C44 C43 -179.0(4) . . . . ?
O7 C43 C44 C45 -36.3(4) . . . . ?
O7 C43 C44 C49 144.3(3) . . . . ?
C45 C44 C49 C48 0.5(5) . . . . ?
C43 C44 C49 C48 -180.0(3) . . . . ?
C44 C49 C48 C47 -1.3(6) . . . . ?
C46 C47 C48 C49 1.0(6) . . . . ?
C9 O5 C50 C51 -173.6(3) . . . . ?
C53 C52 C51 C56 -0.4(5) . . . . ?
C53 C52 C51 C50 179.0(3) . . . . ?
O5 C50 C51 C52 2.6(5) . . . . ?
O5 C50 C51 C56 -178.1(3) . . . . ?
C55 C54 C53 C52 -0.2(6) . . . . ?
C51 C52 C53 C54 0.4(5) . . . . ?
C52 C51 C56 C55 0.1(6) . . . . ?
C50 C51 C56 C55 -179.3(4) . . . . ?
C51 C56 C55 C54 0.1(6) . . . . ?
C53 C54 C55 C56 -0.1(6) . . . . ?
C12 O10 C57 C58 -176.1(3) . . . . ?
C59 C58 C57 O10 -7.4(5) . . . . ?
C63 C58 C57 O10 174.8(3) . . . . ?
C62 C61 C60 C59 -2.5(6) . . . . ?
C63 C58 C59 C60 -0.8(5) . . . . ?
C57 C58 C59 C60 -178.7(4) . . . . ?
C61 C60 C59 C58 2.1(6) . . . . ?
C60 C61 C62 C63 1.7(6) . . . . ?
C61 C62 C63 C58 -0.4(6) . . . . ?
C59 C58 C63 C62 0.0(5) . . . . ?
C57 C58 C63 C62 177.9(3) . . . . ?
C16 O8 C64 C65 -172.7(3) . . . . ?
C67 C66 C65 C70 -1.9(5) . . . . ?
C67 C66 C65 C64 175.7(3) . . . . ?
O8 C64 C65 C66 18.5(5) . . . . ?
O8 C64 C65 C70 -164.0(3) . . . . ?
C69 C68 C67 C66 0.7(6) . . . . ?
C65 C66 C67 C68 0.5(6) . . . . ?
C66 C65 C70 C69 2.2(6) . . . . ?
C64 C65 C70 C69 -175.4(4) . . . . ?
C65 C70 C69 C68 -1.1(6) . . . . ?
C67 C68 C69 C70 -0.4(6) . . . . ?
C19 O4 C71 C72 -174.5(3) . . . . ?
C73 C72 C71 O4 -26.2(4) . . . . ?
C77 C72 C71 O4 154.6(3) . . . . ?
C77 C72 C73 C74 -0.9(5) . . . . ?
C71 C72 C73 C74 179.9(3) . . . . ?
C72 C73 C74 C75 0.9(5) . . . . ?
C77 C76 C75 C74 -1.3(6) . . . . ?
C73 C74 C75 C76 0.2(6) . . . . ?
C75 C76 C77 C72 1.3(6) . . . . ?
C73 C72 C77 C76 -0.1(5) . . . . ?
C71 C72 C77 C76 179.1(3) . . . . ?
C23 O1 C78 C79 -179.4(2) . . . . ?
C80 C79 C78 O1 -6.4(4) . . . . ?
C84 C79 C78 O1 175.0(3) . . . . ?
C26 O3 C85 C86 -167.6(3) . . . . ?
C91 C86 C85 O3 146.9(3) . . . . ?
C87 C86 C85 O3 -33.3(4) . . . . ?
C80 C79 C84 C83 -0.5(5) . . . . ?
C78 C79 C84 C83 178.2(3) . . . . ?
C79 C84 C83 C82 -0.7(6) . . . . ?
C84 C83 C82 C81 1.1(6) . . . . ?
C83 C82 C81 C80 -0.3(6) . . . . ?
C84 C79 C80 C81 1.3(5) . . . . ?
C78 C79 C80 C81 -177.3(3) . . . . ?
C82 C81 C80 C79 -0.9(5) . . . . ?
C87 C86 C91 C90 -0.3(5) . . . . ?
C85 C86 C91 C90 179.6(3) . . . . ?
C86 C91 C90 C89 0.2(6) . . . . ?
C91 C90 C89 C88 -0.7(6) . . . . ?
C90 C89 C88 C87 1.3(6) . . . . ?
C91 C86 C87 C88 0.9(5) . . . . ?
C85 C86 C87 C88 -179.0(3) . . . . ?
C89 C88 C87 C86 -1.4(6) . . . . ?
C97 C96 C95 C94 -1.5(6) . . . . ?
C96 C95 C94 C93 0.9(6) . . . . ?
C95 C94 C93 C98 0.5(5) . . . . ?
C95 C94 C93 C92 -174.9(4) . . . . ?
C30 O2 C92 C93 178.8(3) . . . . ?
C98 C93 C92 O2 -179.5(3) . . . . ?
C94 C93 C92 O2 -4.1(5) . . . . ?
C95 C96 C97 C98 0.8(6) . . . . ?
C104 C105 C100 C101 -3.3(5) . . . . ?
C104 C105 C100 C99 174.8(3) . . . . ?
C102 C101 C100 C105 3.9(6) . . . . ?
C102 C101 C100 C99 -174.2(4) . . . . ?
C33 O9 C99 C100 -174.8(3) . . . . ?
C105 C100 C99 O9 147.1(3) . . . . ?
C101 C100 C99 O9 -34.8(4) . . . . ?
C96 C97 C98 C93 0.6(6) . . . . ?
C94 C93 C98 C97 -1.2(5) . . . . ?
C92 C93 C98 C97 174.4(3) . . . . ?
C104 C103 C102 C101 -2.2(7) . . . . ?
C100 C101 C102 C103 -1.2(7) . . . . ?

_refine_diff_density_max         1.030
_refine_diff_density_min         -1.274
_refine_diff_density_rms         0.065

