# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2251128'
loop_
_audit_author_name
_audit_author_address
'Neal Hickey'
;University of Trieste
Italy
;
_audit_update_record             
;
2023-03-23 deposited with the CCDC.	2024-02-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C85 H100 O10, 0.875(C H3 O H), 0.725(C H2 Cl2)'
_chemical_formula_sum            'C85.85 H102.70 Cl0.70 O10.50'
_chemical_formula_weight         1327.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 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'
Cl Cl 0.1456 0.1550 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0105 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.124(2)
_cell_length_b                   21.110(3)
_cell_length_c                   28.938(2)
_cell_angle_alpha                69.314(6)
_cell_angle_beta                 89.611(12)
_cell_angle_gamma                72.960(11)
_cell_volume                     7672.2(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    43456
_cell_measurement_theta_min      1.177
_cell_measurement_theta_max      29.740

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_F_000             2855
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.093
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.700
_diffrn_radiation_type           synchrotron
_diffrn_source                   x-ray
_diffrn_measurement_device_type  'Dectris Pilatus 2M'
_diffrn_measurement_method       'Rotating Crystal'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            176630
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.481
_diffrn_reflns_theta_max         27.807
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             37046
_reflns_number_gt                32206
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.

The asymmetric unit also contained an extended zone of residual electron density 
due to the presence of highly disordered solvent molecules with partial occupation 
in multiple, superimposed sites. Dichloromethane (two sites) and methanol (3 sites) 
molecules could be identified. This density was not modelled but was accounted 
for using the Platon squeeze tool. The residual electron density of 91 electrons/cell 
in a total potential solvent area volume of 600 Ang^3 (7.8% of the cell volume) 
can be attributed to ca. 0.75 dichloromethane and 0.75 methanol molecules per 
prism[5]arene.
 
 _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       'Elettra XRD1 Data Collection SW'
_computing_cell_refinement       'XDS (Kabasch 2010)'
_computing_data_reduction        XDS
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1104P)²+4.8579P] 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         37046
_refine_ls_number_parameters     1798
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0667
_refine_ls_wR_factor_ref         0.1981
_refine_ls_wR_factor_gt          0.1901
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O101 O 0.41484(9) 0.18184(6) 0.25199(4) 0.0266(2) Uani 1 1 d . . . . .
O102 O -0.00954(8) 0.35058(6) 0.03603(5) 0.0274(2) Uani 1 1 d . . . . .
O103 O 0.62282(11) 0.34181(8) 0.55769(6) 0.0409(3) Uani 1 1 d . . . . .
O104 O 0.35955(10) 0.12808(7) 0.76177(5) 0.0315(3) Uani 1 1 d . . . . .
O201 O 0.13145(8) 0.05753(6) 0.14101(4) 0.0264(2) Uani 1 1 d . . . . .
O202 O 0.33606(9) 0.24116(7) -0.10258(5) 0.0316(3) Uani 1 1 d . . . . .
O203 O 0.23795(10) 0.42254(7) 0.68999(5) 0.0323(3) Uani 1 1 d . . . . .
O204 O -0.00148(10) 0.21821(7) 0.57516(5) 0.0362(3) Uani 1 1 d . . . . .
O301 O 0.50438(8) 0.08291(6) 0.04123(4) 0.0248(2) Uani 1 1 d . . . . .
O302 O 0.71076(8) 0.19270(6) -0.21400(4) 0.0276(2) Uani 1 1 d . . . . .
O303 O 0.10740(9) 0.40588(7) 0.49264(5) 0.0320(3) Uani 1 1 d . . . . .
O304 O -0.22570(12) 0.24429(10) 0.38735(5) 0.0454(4) Uani 1 1 d . . . . .
O401 O 0.98088(8) 0.17606(7) -0.09278(5) 0.0285(2) Uani 1 1 d . . . . .
O402 O 0.48779(8) 0.38376(6) -0.02261(5) 0.0279(2) Uani 1 1 d . . . . .
O403 O 0.00672(14) 0.30908(14) 0.25746(6) 0.0716(6) Uani 1 1 d . . . . .
O404 O 0.33778(11) 0.11103(8) 0.50936(5) 0.0419(3) Uani 1 1 d . . . . .
O501 O 0.73705(9) 0.20255(7) 0.08164(5) 0.0315(3) Uani 1 1 d . . . . .
O502 O 0.29387(9) 0.47228(6) 0.14000(5) 0.0292(2) Uani 1 1 d . . . . .
O503 O 0.37025(14) 0.29993(10) 0.38278(6) 0.0515(4) Uani 1 1 d . . . . .
O504 O 0.72836(11) 0.04567(9) 0.61987(6) 0.0457(3) Uani 1 1 d . . . . .
C101 C 0.31084(11) 0.26986(8) 0.18166(6) 0.0238(3) Uani 1 1 d . . . . .
C102 C 0.34391(11) 0.19934(8) 0.21342(6) 0.0240(3) Uani 1 1 d . . . . .
C103 C 0.30418(12) 0.14865(8) 0.20690(6) 0.0252(3) Uani 1 1 d . . . . .
H103 H 0.328305 0.100398 0.229039 0.030 Uiso 1 1 calc R U . . .
C104 C 0.23166(11) 0.16799(8) 0.16926(6) 0.0246(3) Uani 1 1 d . . . . .
H104 H 0.206530 0.132872 0.165349 0.030 Uiso 1 1 calc R U . . .
C105 C 0.11478(11) 0.25998(8) 0.09751(6) 0.0236(3) Uani 1 1 d . . . . .
C106 C 0.07252(11) 0.33168(8) 0.06964(6) 0.0251(3) Uani 1 1 d . . . . .
C107 C 0.11179(12) 0.38242(8) 0.07613(7) 0.0281(3) Uani 1 1 d . . . . .
H107 H 0.083446 0.431244 0.055728 0.034 Uiso 1 1 calc R U . . .
C108 C 0.19006(12) 0.36282(8) 0.11126(7) 0.0270(3) Uani 1 1 d . . . . .
H108 H 0.215973 0.398042 0.114379 0.032 Uiso 1 1 calc R U . . .
C109 C 0.23284(11) 0.29073(8) 0.14298(6) 0.0237(3) Uani 1 1 d . . . . .
C110 C 0.19325(11) 0.23938(8) 0.13598(6) 0.0232(3) Uani 1 1 d . . . . .
C111 C 0.35405(11) 0.32383(8) 0.18943(6) 0.0244(3) Uani 1 1 d . . . . .
H11A H 0.299287 0.360868 0.195457 0.029 Uiso 1 1 calc R U . . .
H11B H 0.401772 0.299330 0.219887 0.029 Uiso 1 1 calc R U . . .
C112 C 0.47953(13) 0.10954(9) 0.27451(7) 0.0296(3) Uani 1 1 d . . . . .
H112 H 0.490500 0.086528 0.249244 0.036 Uiso 1 1 calc R U . . .
C113 C -0.04327(12) 0.42103(8) -0.00198(7) 0.0289(3) Uani 1 1 d . . . . .
H113 H -0.038642 0.456904 0.012325 0.035 Uiso 1 1 calc R U . . .
C114 C 0.02222(14) 0.42409(10) -0.04459(8) 0.0381(4) Uani 1 1 d . . . . .
H11C H 0.091490 0.413753 -0.032041 0.057 Uiso 1 1 calc R U . . .
H11D H -0.000808 0.471750 -0.070562 0.057 Uiso 1 1 calc R U . . .
H11E H 0.017904 0.388709 -0.058433 0.057 Uiso 1 1 calc R U . . .
C115 C -0.15084(14) 0.43526(10) -0.01938(8) 0.0381(4) Uani 1 1 d . . . . .
H11F H -0.155126 0.400460 -0.033807 0.057 Uiso 1 1 calc R U . . .
H11G H -0.176786 0.483432 -0.044528 0.057 Uiso 1 1 calc R U . . .
H11H H -0.190303 0.431091 0.008909 0.057 Uiso 1 1 calc R U . . .
C116 C 0.57687(15) 0.11619(12) 0.29073(8) 0.0406(4) Uani 1 1 d . . . . .
H11I H 0.606115 0.140082 0.261395 0.061 Uiso 1 1 calc R U . . .
H11J H 0.623073 0.068628 0.309122 0.061 Uiso 1 1 calc R U . . .
H11K H 0.564353 0.144164 0.312157 0.061 Uiso 1 1 calc R U . . .
C117 C 0.43569(17) 0.06677(11) 0.31811(7) 0.0399(4) Uani 1 1 d . . . . .
H11L H 0.435163 0.084767 0.345062 0.060 Uiso 1 1 calc R U . . .
H11M H 0.476180 0.016514 0.329845 0.060 Uiso 1 1 calc R U . . .
H11N H 0.367397 0.071402 0.307576 0.060 Uiso 1 1 calc R U . . .
C118 C 0.57859(13) 0.24152(10) 0.60794(7) 0.0335(4) Uani 1 1 d . . . . .
C119 C 0.56284(14) 0.31408(11) 0.59181(7) 0.0353(4) Uani 1 1 d . . . . .
C120 C 0.48871(14) 0.35770(10) 0.60983(7) 0.0347(4) Uani 1 1 d . . . . .
H120 H 0.479797 0.407347 0.598567 0.042 Uiso 1 1 calc R U . . .
C121 C 0.42956(13) 0.32957(10) 0.64325(7) 0.0315(3) Uani 1 1 d . . . . .
H121 H 0.378129 0.360261 0.653834 0.038 Uiso 1 1 calc R U . . .
C122 C 0.38539(12) 0.22660(9) 0.69965(6) 0.0282(3) Uani 1 1 d . . . . .
C123 C 0.41206(13) 0.15369(9) 0.72288(6) 0.0290(3) Uani 1 1 d . . . . .
C124 C 0.49092(13) 0.10855(10) 0.70780(7) 0.0318(3) Uani 1 1 d . . . . .
H124 H 0.508231 0.058357 0.724276 0.038 Uiso 1 1 calc R U . . .
C125 C 0.54252(13) 0.13652(10) 0.66969(7) 0.0327(3) Uani 1 1 d . . . . .
H125 H 0.593530 0.105373 0.659254 0.039 Uiso 1 1 calc R U . . .
C126 C 0.52102(13) 0.21114(10) 0.64562(7) 0.0310(3) Uani 1 1 d . . . . .
C127 C 0.44342(13) 0.25576(9) 0.66235(6) 0.0293(3) Uani 1 1 d . . . . .
C128 C 0.66058(14) 0.19426(11) 0.58899(8) 0.0374(4) Uani 1 1 d . . . . .
H12A H 0.697276 0.224405 0.567041 0.045 Uiso 1 1 calc R U . . .
H12B H 0.708121 0.158765 0.617838 0.045 Uiso 1 1 calc R U . . .
C129 C 0.60511(16) 0.41796(11) 0.53841(8) 0.0419(4) Uani 1 1 d . . . . .
H129 H 0.531776 0.442672 0.534216 0.050 Uiso 1 1 calc R U . . .
C130 C 0.36459(14) 0.05427(9) 0.78095(7) 0.0321(3) Uani 1 1 d . . . . .
H130 H 0.435804 0.023671 0.787562 0.039 Uiso 1 1 calc R U . . .
C131 C 0.30895(17) 0.03725(11) 0.74470(8) 0.0410(4) Uani 1 1 d . . . . .
H13A H 0.238482 0.065541 0.739626 0.062 Uiso 1 1 calc R U . . .
H13B H 0.315016 -0.013544 0.758110 0.062 Uiso 1 1 calc R U . . .
H13C H 0.337309 0.048740 0.712904 0.062 Uiso 1 1 calc R U . . .
C132 C 0.31839(15) 0.04333(10) 0.82954(7) 0.0366(4) Uani 1 1 d . . . . .
H13D H 0.358814 0.051773 0.852794 0.055 Uiso 1 1 calc R U . . .
H13E H 0.315740 -0.005614 0.843830 0.055 Uiso 1 1 calc R U . . .
H13F H 0.250761 0.076755 0.823366 0.055 Uiso 1 1 calc R U . . .
C133 C 0.64344(18) 0.43658(13) 0.48827(9) 0.0490(5) Uani 1 1 d . . . . .
H13G H 0.715419 0.412870 0.492137 0.074 Uiso 1 1 calc R U . . .
H13H H 0.629804 0.488278 0.473128 0.074 Uiso 1 1 calc R U . . .
H13I H 0.610050 0.420704 0.466891 0.074 Uiso 1 1 calc R U . . .
C134 C 0.65577(19) 0.43958(14) 0.57383(10) 0.0525(5) Uani 1 1 d . . . . .
H13J H 0.632633 0.423118 0.606691 0.079 Uiso 1 1 calc R U . . .
H13K H 0.639299 0.491566 0.561260 0.079 Uiso 1 1 calc R U . . .
H13L H 0.728076 0.418004 0.576432 0.079 Uiso 1 1 calc R U . . .
C201 C 0.15470(11) 0.15080(8) 0.07211(6) 0.0226(3) Uani 1 1 d . . . . .
C202 C 0.18036(11) 0.07880(8) 0.09970(6) 0.0235(3) Uani 1 1 d . . . . .
C203 C 0.25413(12) 0.02961(8) 0.08533(6) 0.0258(3) Uani 1 1 d . . . . .
H203 H 0.271145 -0.019818 0.104695 0.031 Uiso 1 1 calc R U . . .
C204 C 0.30133(11) 0.05193(8) 0.04409(6) 0.0252(3) Uani 1 1 d . . . . .
H204 H 0.351929 0.017756 0.035951 0.030 Uiso 1 1 calc R U . . .
C205 C 0.32298(11) 0.14942(8) -0.03077(6) 0.0230(3) Uani 1 1 d . . . . .
C206 C 0.28964(11) 0.22063(9) -0.06058(6) 0.0251(3) Uani 1 1 d . . . . .
C207 C 0.21317(12) 0.26939(8) -0.04738(6) 0.0265(3) Uani 1 1 d . . . . .
H207 H 0.191065 0.318287 -0.068370 0.032 Uiso 1 1 calc R U . . .
C208 C 0.17085(11) 0.24642(8) -0.00447(6) 0.0248(3) Uani 1 1 d . . . . .
H208 H 0.120005 0.280009 0.004066 0.030 Uiso 1 1 calc R U . . .
C209 C 0.20063(10) 0.17417(8) 0.02749(6) 0.0227(3) Uani 1 1 d . . . . .
C210 C 0.27664(11) 0.12477(8) 0.01321(6) 0.0227(3) Uani 1 1 d . . . . .
C211 C 0.07764(11) 0.20437(8) 0.08824(6) 0.0233(3) Uani 1 1 d . . . . .
H21A H 0.020098 0.229200 0.062278 0.028 Uiso 1 1 calc R U . . .
H21B H 0.053466 0.177956 0.119086 0.028 Uiso 1 1 calc R U . . .
C212 C 0.17067(12) -0.01431(8) 0.17721(6) 0.0273(3) Uani 1 1 d . . . . .
H212 H 0.185141 -0.049009 0.159884 0.033 Uiso 1 1 calc R U . . .
C213 C 0.28939(13) 0.30773(9) -0.14213(6) 0.0302(3) Uani 1 1 d . . . . .
H213 H 0.270735 0.346705 -0.128574 0.036 Uiso 1 1 calc R U . . .
C214 C 0.19750(17) 0.30599(17) -0.16717(9) 0.0563(6) Uani 1 1 d . . . . .
H21C H 0.215393 0.266966 -0.179660 0.084 Uiso 1 1 calc R U . . .
H21D H 0.168599 0.351318 -0.194945 0.084 Uiso 1 1 calc R U . . .
H21E H 0.148741 0.298565 -0.143188 0.084 Uiso 1 1 calc R U . . .
C215 C 0.36799(15) 0.31899(10) -0.17716(7) 0.0350(4) Uani 1 1 d . . . . .
H21F H 0.427250 0.317834 -0.159069 0.052 Uiso 1 1 calc R U . . .
H21G H 0.341891 0.365309 -0.204361 0.052 Uiso 1 1 calc R U . . .
H21H H 0.385769 0.281124 -0.190771 0.052 Uiso 1 1 calc R U . . .
C216 C 0.26512(13) -0.02310(9) 0.20677(7) 0.0324(3) Uani 1 1 d . . . . .
H21I H 0.314934 -0.012262 0.184084 0.049 Uiso 1 1 calc R U . . .
H21J H 0.291232 -0.072268 0.230497 0.049 Uiso 1 1 calc R U . . .
H21K H 0.250164 0.009562 0.224823 0.049 Uiso 1 1 calc R U . . .
C217 C 0.08821(14) -0.02520(10) 0.21003(7) 0.0363(4) Uani 1 1 d . . . . .
H21L H 0.072432 0.010032 0.225995 0.055 Uiso 1 1 calc R U . . .
H21M H 0.110143 -0.073259 0.235564 0.055 Uiso 1 1 calc R U . . .
H21N H 0.028753 -0.019417 0.189754 0.055 Uiso 1 1 calc R U . . .
C218 C 0.21555(12) 0.32577(9) 0.67412(6) 0.0278(3) Uani 1 1 d . . . . .
C219 C 0.18846(13) 0.39849(10) 0.66216(6) 0.0302(3) Uani 1 1 d . . . . .
C220 C 0.11280(14) 0.44503(9) 0.62313(7) 0.0329(3) Uani 1 1 d . . . . .
H220 H 0.095747 0.495008 0.614963 0.039 Uiso 1 1 calc R U . . .
C221 C 0.06373(14) 0.41911(10) 0.59694(7) 0.0324(3) Uani 1 1 d . . . . .
H221 H 0.014540 0.451638 0.570293 0.039 Uiso 1 1 calc R U . . .
C222 C 0.03266(12) 0.31595(10) 0.58322(6) 0.0293(3) Uani 1 1 d . . . . .
C223 C 0.05337(13) 0.24307(10) 0.59957(7) 0.0312(3) Uani 1 1 d . . . . .
C224 C 0.12767(13) 0.19708(10) 0.63921(7) 0.0322(3) Uani 1 1 d . . . . .
H224 H 0.141300 0.146985 0.649675 0.039 Uiso 1 1 calc R U . . .
C225 C 0.18011(13) 0.22430(9) 0.66261(7) 0.0304(3) Uani 1 1 d . . . . .
H225 H 0.230466 0.192653 0.688958 0.036 Uiso 1 1 calc R U . . .
C226 C 0.16098(12) 0.29838(9) 0.64845(6) 0.0285(3) Uani 1 1 d . . . . .
C227 C 0.08456(13) 0.34497(9) 0.60863(6) 0.0292(3) Uani 1 1 d . . . . .
C228 C 0.29887(13) 0.27534(9) 0.71508(6) 0.0284(3) Uani 1 1 d . . . . .
H22A H 0.269922 0.245221 0.742116 0.034 Uiso 1 1 calc R U . . .
H22B H 0.325702 0.304123 0.728863 0.034 Uiso 1 1 calc R U . . .
C229 C 0.22488(16) 0.49808(10) 0.67379(7) 0.0362(4) Uani 1 1 d . . . . .
H229 H 0.152530 0.525576 0.664319 0.043 Uiso 1 1 calc R U . . .
C230 C 0.00622(17) 0.14398(12) 0.59472(8) 0.0411(4) Uani 1 1 d . . . . .
H230 H 0.078251 0.115066 0.601910 0.049 Uiso 1 1 calc R U . . .
C231 C -0.0408(2) 0.13057(13) 0.55379(9) 0.0490(5) Uani 1 1 d . . . . .
H23A H -0.113316 0.151145 0.550859 0.074 Uiso 1 1 calc R U . . .
H23B H -0.023323 0.079144 0.561655 0.074 Uiso 1 1 calc R U . . .
H23C H -0.016116 0.152713 0.522292 0.074 Uiso 1 1 calc R U . . .
C232 C -0.0433(2) 0.12385(19) 0.64151(9) 0.0648(8) Uani 1 1 d . . . . .
H23D H -0.004006 0.125072 0.668792 0.097 Uiso 1 1 calc R U . . .
H23E H -0.047782 0.075704 0.649730 0.097 Uiso 1 1 calc R U . . .
H23F H -0.110365 0.157645 0.636533 0.097 Uiso 1 1 calc R U . . .
C233 C 0.28227(19) 0.52029(13) 0.62973(9) 0.0478(5) Uani 1 1 d . . . . .
H23G H 0.353578 0.495347 0.639651 0.072 Uiso 1 1 calc R U . . .
H23H H 0.270473 0.571821 0.618069 0.072 Uiso 1 1 calc R U . . .
H23I H 0.259925 0.508068 0.602917 0.072 Uiso 1 1 calc R U . . .
C234 C 0.2627(2) 0.50932(12) 0.71845(9) 0.0507(5) Uani 1 1 d . . . . .
H23J H 0.223870 0.494218 0.746118 0.076 Uiso 1 1 calc R U . . .
H23K H 0.255678 0.559889 0.709690 0.076 Uiso 1 1 calc R U . . .
H23L H 0.333091 0.481102 0.728328 0.076 Uiso 1 1 calc R U . . .
C301 C 0.50746(11) 0.11102(8) -0.04550(6) 0.0221(3) Uani 1 1 d . . . . .
C302 C 0.55383(11) 0.10008(8) -0.00043(6) 0.0231(3) Uani 1 1 d . . . . .
C303 C 0.65273(11) 0.10104(8) 0.00454(6) 0.0252(3) Uani 1 1 d . . . . .
H303 H 0.685268 0.088572 0.036583 0.030 Uiso 1 1 calc R U . . .
C304 C 0.70183(11) 0.11979(8) -0.03646(6) 0.0241(3) Uani 1 1 d . . . . .
H304 H 0.768257 0.120432 -0.032665 0.029 Uiso 1 1 calc R U . . .
C305 C 0.70138(11) 0.16611(8) -0.12821(6) 0.0226(3) Uani 1 1 d . . . . .
C306 C 0.65851(11) 0.17414(8) -0.17355(6) 0.0240(3) Uani 1 1 d . . . . .
C307 C 0.56863(12) 0.15952(9) -0.17758(6) 0.0267(3) Uani 1 1 d . . . . .
H307 H 0.541878 0.163647 -0.208918 0.032 Uiso 1 1 calc R U . . .
C308 C 0.51941(11) 0.13938(8) -0.13660(6) 0.0251(3) Uani 1 1 d . . . . .
H308 H 0.457108 0.132064 -0.140349 0.030 Uiso 1 1 calc R U . . .
C309 C 0.55920(11) 0.12917(8) -0.08872(6) 0.0225(3) Uani 1 1 d . . . . .
C310 C 0.65507(11) 0.13830(8) -0.08456(6) 0.0222(3) Uani 1 1 d . . . . .
C311 C 0.40569(11) 0.10000(8) -0.04725(6) 0.0234(3) Uani 1 1 d . . . . .
H31A H 0.385672 0.106318 -0.081712 0.028 Uiso 1 1 calc R U . . .
H31B H 0.412264 0.050202 -0.025892 0.028 Uiso 1 1 calc R U . . .
C312 C 0.50470(12) 0.12336(9) 0.07271(6) 0.0279(3) Uani 1 1 d . . . . .
H312 H 0.574994 0.113511 0.085748 0.034 Uiso 1 1 calc R U . . .
C313 C 0.65729(14) 0.24688(10) -0.26020(6) 0.0334(4) Uani 1 1 d . . . . .
H313 H 0.602864 0.232119 -0.271075 0.040 Uiso 1 1 calc R U . . .
C314 C 0.73397(17) 0.24890(13) -0.29683(7) 0.0447(5) Uani 1 1 d . . . . .
H31C H 0.787978 0.262365 -0.285742 0.067 Uiso 1 1 calc R U . . .
H31D H 0.702703 0.283920 -0.329616 0.067 Uiso 1 1 calc R U . . .
H31E H 0.761027 0.201735 -0.298926 0.067 Uiso 1 1 calc R U . . .
C315 C 0.6132(2) 0.31734(12) -0.25378(9) 0.0529(6) Uani 1 1 d . . . . .
H31F H 0.566230 0.312377 -0.228643 0.079 Uiso 1 1 calc R U . . .
H31G H 0.578129 0.353638 -0.285468 0.079 Uiso 1 1 calc R U . . .
H31H H 0.666608 0.331690 -0.243078 0.079 Uiso 1 1 calc R U . . .
C316 C 0.45924(14) 0.20279(10) 0.04430(7) 0.0342(4) Uani 1 1 d . . . . .
H31I H 0.498996 0.218601 0.017207 0.051 Uiso 1 1 calc R U . . .
H31J H 0.458396 0.228347 0.066824 0.051 Uiso 1 1 calc R U . . .
H31K H 0.390962 0.212741 0.030524 0.051 Uiso 1 1 calc R U . . .
C317 C 0.44797(13) 0.09534(11) 0.11567(7) 0.0356(4) Uani 1 1 d . . . . .
H31L H 0.376911 0.111258 0.104050 0.053 Uiso 1 1 calc R U . . .
H31M H 0.457523 0.113424 0.141592 0.053 Uiso 1 1 calc R U . . .
H31N H 0.472676 0.043156 0.129246 0.053 Uiso 1 1 calc R U . . .
C318 C -0.02286(13) 0.35743(9) 0.48964(6) 0.0291(3) Uani 1 1 d . . . . .
C319 C 0.05274(13) 0.38142(9) 0.46730(7) 0.0300(3) Uani 1 1 d . . . . .
C320 C 0.07128(13) 0.38561(10) 0.41857(7) 0.0324(3) Uani 1 1 d . . . . .
H320 H 0.120202 0.406251 0.403080 0.039 Uiso 1 1 calc R U . . .
C321 C 0.01956(14) 0.36026(10) 0.39350(7) 0.0332(4) Uani 1 1 d . . . . .
H321 H 0.032734 0.363549 0.360637 0.040 Uiso 1 1 calc R U . . .
C322 C -0.09923(14) 0.29423(12) 0.39240(7) 0.0367(4) Uani 1 1 d . . . . .
C323 C -0.17798(15) 0.27203(12) 0.41292(7) 0.0378(4) Uani 1 1 d . . . . .
C324 C -0.20770(14) 0.27840(12) 0.45819(7) 0.0363(4) Uani 1 1 d . . . . .
H324 H -0.263419 0.264471 0.471295 0.044 Uiso 1 1 calc R U . . .
C325 C -0.15694(13) 0.30442(11) 0.48322(7) 0.0331(4) Uani 1 1 d . . . . .
H325 H -0.174711 0.304575 0.514912 0.040 Uiso 1 1 calc R U . . .
C326 C -0.07845(13) 0.33126(10) 0.46337(6) 0.0304(3) Uani 1 1 d . . . . .
C327 C -0.05361(13) 0.32907(10) 0.41581(7) 0.0324(3) Uani 1 1 d . . . . .
C328 C -0.04759(13) 0.36249(10) 0.53996(6) 0.0306(3) Uani 1 1 d . . . . .
H32A H -0.061754 0.412712 0.536830 0.037 Uiso 1 1 calc R U . . .
H32B H -0.109312 0.349601 0.548053 0.037 Uiso 1 1 calc R U . . .
C329 C 0.21491(13) 0.37771(11) 0.49386(7) 0.0356(4) Uani 1 1 d . . . . .
H329 H 0.233482 0.392209 0.459101 0.043 Uiso 1 1 calc R U . . .
C330 C -0.27149(18) 0.19126(15) 0.41464(8) 0.0483(5) Uani 1 1 d . . . . .
H330 H -0.319197 0.210697 0.435639 0.058 Uiso 1 1 calc R U . . .
C331 C -0.32911(18) 0.18020(16) 0.37606(9) 0.0517(6) Uani 1 1 d . . . . .
H33A H -0.376944 0.225798 0.355254 0.078 Uiso 1 1 calc R U . . .
H33B H -0.364916 0.146405 0.392577 0.078 Uiso 1 1 calc R U . . .
H33C H -0.282943 0.161202 0.355256 0.078 Uiso 1 1 calc R U . . .
C332 C -0.1970(3) 0.12490(19) 0.44700(12) 0.0762(9) Uani 1 1 d . . . . .
H33D H -0.147141 0.107270 0.427056 0.114 Uiso 1 1 calc R U . . .
H33E H -0.230051 0.089046 0.462905 0.114 Uiso 1 1 calc R U . . .
H33F H -0.164306 0.134229 0.472562 0.114 Uiso 1 1 calc R U . . .
C333 C 0.25067(14) 0.29725(11) 0.51787(8) 0.0410(4) Uani 1 1 d . . . . .
H33G H 0.234613 0.282768 0.552311 0.061 Uiso 1 1 calc R U . . .
H33H H 0.322921 0.279708 0.517420 0.061 Uiso 1 1 calc R U . . .
H33I H 0.217639 0.277191 0.499439 0.061 Uiso 1 1 calc R U . . .
C334 C 0.25867(16) 0.41258(13) 0.52194(9) 0.0458(5) Uani 1 1 d . . . . .
H33J H 0.227314 0.464324 0.507482 0.069 Uiso 1 1 calc R U . . .
H33K H 0.330561 0.401249 0.519665 0.069 Uiso 1 1 calc R U . . .
H33L H 0.246535 0.394802 0.556889 0.069 Uiso 1 1 calc R U . . .
C401 C 0.80788(11) 0.22405(8) -0.09213(6) 0.0228(3) Uani 1 1 d . . . . .
C402 C 0.90348(11) 0.21128(9) -0.07263(6) 0.0247(3) Uani 1 1 d . . . . .
C403 C 0.92082(11) 0.23456(9) -0.03423(6) 0.0261(3) Uani 1 1 d . . . . .
H403 H 0.987153 0.226282 -0.021769 0.031 Uiso 1 1 calc R U . . .
C404 C 0.84240(11) 0.26899(8) -0.01489(6) 0.0246(3) Uani 1 1 d . . . . .
H404 H 0.855197 0.280375 0.012924 0.029 Uiso 1 1 calc R U . . .
C405 C 0.65948(11) 0.32564(8) -0.01649(6) 0.0225(3) Uani 1 1 d . . . . .
C406 C 0.56514(11) 0.34642(8) -0.04098(6) 0.0245(3) Uani 1 1 d . . . . .
C407 C 0.55113(12) 0.33212(9) -0.08401(6) 0.0267(3) Uani 1 1 d . . . . .
H407 H 0.486385 0.349070 -0.101304 0.032 Uiso 1 1 calc R U . . .
C408 C 0.62934(11) 0.29422(8) -0.10117(6) 0.0243(3) Uani 1 1 d . . . . .
H408 H 0.618030 0.284834 -0.130089 0.029 Uiso 1 1 calc R U . . .
C409 C 0.72694(11) 0.26866(8) -0.07670(6) 0.0226(3) Uani 1 1 d . . . . .
C410 C 0.74251(11) 0.28810(8) -0.03537(6) 0.0223(3) Uani 1 1 d . . . . .
C411 C 0.79463(11) 0.18783(9) -0.12754(6) 0.0264(3) Uani 1 1 d . . . . .
H41A H 0.797600 0.220146 -0.161608 0.032 Uiso 1 1 calc R U . . .
H41B H 0.852751 0.144469 -0.119970 0.032 Uiso 1 1 calc R U . . .
C412 C 1.07310(11) 0.13109(10) -0.06124(7) 0.0298(3) Uani 1 1 d . . . . .
H412 H 1.099859 0.159730 -0.046741 0.036 Uiso 1 1 calc R U . . .
C413 C 0.38669(12) 0.39145(10) -0.03878(7) 0.0321(4) Uani 1 1 d . . . . .
H413 H 0.386321 0.349028 -0.046627 0.039 Uiso 1 1 calc R U . . .
C414 C 0.34510(15) 0.45837(11) -0.08460(8) 0.0418(4) Uani 1 1 d . . . . .
H41C H 0.342326 0.500195 -0.076545 0.063 Uiso 1 1 calc R U . . .
H41D H 0.277890 0.461644 -0.095774 0.063 Uiso 1 1 calc R U . . .
H41E H 0.388206 0.456507 -0.111077 0.063 Uiso 1 1 calc R U . . .
C415 C 0.32733(13) 0.39346(12) 0.00482(9) 0.0409(4) Uani 1 1 d . . . . .
H41F H 0.357963 0.350204 0.033921 0.061 Uiso 1 1 calc R U . . .
H41G H 0.258813 0.396138 -0.003596 0.061 Uiso 1 1 calc R U . . .
H41H H 0.326847 0.435341 0.012306 0.061 Uiso 1 1 calc R U . . .
C416 C 1.05529(16) 0.06971(11) -0.02016(8) 0.0417(4) Uani 1 1 d . . . . .
H41I H 1.008585 0.087835 0.000808 0.063 Uiso 1 1 calc R U . . .
H41J H 1.118507 0.038673 -0.000034 0.063 Uiso 1 1 calc R U . . .
H41K H 1.027143 0.042559 -0.034442 0.063 Uiso 1 1 calc R U . . .
C417 C 1.14443(13) 0.10661(11) -0.09505(8) 0.0359(4) Uani 1 1 d . . . . .
H41L H 1.115758 0.081650 -0.111166 0.054 Uiso 1 1 calc R U . . .
H41M H 1.207672 0.074282 -0.075502 0.054 Uiso 1 1 calc R U . . .
H41N H 1.156180 0.148001 -0.120428 0.054 Uiso 1 1 calc R U . . .
C418 C 0.04937(16) 0.25389(13) 0.34382(8) 0.0416(4) Uani 1 1 d . . . . .
C419 C 0.08009(18) 0.27462(15) 0.29703(8) 0.0515(6) Uani 1 1 d . . . . .
C420 C 0.18283(19) 0.25867(16) 0.29106(8) 0.0552(6) Uani 1 1 d . . . . .
H420 H 0.203026 0.270921 0.258520 0.066 Uiso 1 1 calc R U . . .
C421 C 0.25326(17) 0.22616(14) 0.33092(8) 0.0482(5) Uani 1 1 d . . . . .
H421 H 0.321388 0.219507 0.325668 0.058 Uiso 1 1 calc R U . . .
C422 C 0.29979(16) 0.16790(11) 0.42286(7) 0.0384(4) Uani 1 1 d . . . . .
C423 C 0.26709(16) 0.14261(11) 0.46896(7) 0.0393(4) Uani 1 1 d . . . . .
C424 C 0.16601(17) 0.14729(12) 0.47361(8) 0.0425(4) Uani 1 1 d . . . . .
H424 H 0.145979 0.126334 0.505361 0.051 Uiso 1 1 calc R U . . .
C425 C 0.09715(17) 0.18136(12) 0.43328(8) 0.0403(4) Uani 1 1 d . . . . .
H425 H 0.029480 0.184084 0.437460 0.048 Uiso 1 1 calc R U . . .
C426 C 0.12315(16) 0.21289(11) 0.38529(7) 0.0384(4) Uani 1 1 d . . . . .
C427 C 0.22751(16) 0.20192(11) 0.38018(7) 0.0393(4) Uani 1 1 d . . . . .
C428 C -0.06208(16) 0.27788(14) 0.34738(8) 0.0448(5) Uani 1 1 d . . . . .
H42A H -0.092446 0.321172 0.317624 0.054 Uiso 1 1 calc R U . . .
H42B H -0.088597 0.240389 0.345195 0.054 Uiso 1 1 calc R U . . .
C429 C 0.0272(2) 0.3482(2) 0.21012(10) 0.0683(8) Uani 1 1 d . . . . .
H429 H 0.087287 0.318749 0.200322 0.082 Uiso 1 1 calc R U . . .
C430 C 0.30537(16) 0.09974(11) 0.55808(7) 0.0408(4) Uani 1 1 d . . . . .
H430 H 0.239517 0.136026 0.555460 0.049 Uiso 1 1 calc R U . . .
C431 C 0.2948(2) 0.02605(13) 0.58005(11) 0.0600(7) Uani 1 1 d . . . . .
H43A H 0.244306 0.022030 0.559144 0.090 Uiso 1 1 calc R U . . .
H43B H 0.274580 0.017819 0.613590 0.090 Uiso 1 1 calc R U . . .
H43C H 0.358827 -0.009507 0.581671 0.090 Uiso 1 1 calc R U . . .
C432 C 0.38196(17) 0.10961(13) 0.58861(8) 0.0470(5) Uani 1 1 d . . . . .
H43D H 0.446420 0.073833 0.591432 0.070 Uiso 1 1 calc R U . . .
H43E H 0.361215 0.104057 0.621826 0.070 Uiso 1 1 calc R U . . .
H43F H 0.388081 0.157379 0.572421 0.070 Uiso 1 1 calc R U . . .
C433 C 0.0454(3) 0.4128(2) 0.21241(15) 0.0844(10) Uani 1 1 d . . . . .
H43G H -0.015854 0.443598 0.218831 0.127 Uiso 1 1 calc R U . . .
H43H H 0.066048 0.438603 0.180687 0.127 Uiso 1 1 calc R U . . .
H43I H 0.098148 0.398803 0.239206 0.127 Uiso 1 1 calc R U . . .
C434 C -0.0635(3) 0.3658(3) 0.17486(11) 0.0939(13) Uani 1 1 d . . . . .
H43J H -0.072956 0.321587 0.174997 0.141 Uiso 1 1 calc R U . . .
H43K H -0.053830 0.394240 0.141208 0.141 Uiso 1 1 calc R U . . .
H43L H -0.122448 0.393028 0.185552 0.141 Uiso 1 1 calc R U . . .
C501 C 0.62026(11) 0.31237(8) 0.07259(6) 0.0242(3) Uani 1 1 d . . . . .
C502 C 0.65694(11) 0.24005(9) 0.09867(6) 0.0258(3) Uani 1 1 d . . . . .
C503 C 0.61334(12) 0.20657(9) 0.14051(6) 0.0272(3) Uani 1 1 d . . . . .
H503 H 0.640525 0.156777 0.158439 0.033 Uiso 1 1 calc R U . . .
C504 C 0.53181(12) 0.24560(9) 0.15544(6) 0.0263(3) Uani 1 1 d . . . . .
H504 H 0.501940 0.222070 0.183095 0.032 Uiso 1 1 calc R U . . .
C505 C 0.40692(11) 0.36058(8) 0.14720(6) 0.0243(3) Uani 1 1 d . . . . .
C506 C 0.37701(11) 0.43363(9) 0.12510(6) 0.0255(3) Uani 1 1 d . . . . .
C507 C 0.42593(12) 0.46823(9) 0.08579(6) 0.0277(3) Uani 1 1 d . . . . .
H507 H 0.405154 0.518783 0.071444 0.033 Uiso 1 1 calc R U . . .
C508 C 0.50271(12) 0.42959(9) 0.06831(6) 0.0267(3) Uani 1 1 d . . . . .
H508 H 0.533102 0.453869 0.041209 0.032 Uiso 1 1 calc R U . . .
C509 C 0.53827(11) 0.35417(8) 0.08954(6) 0.0243(3) Uani 1 1 d . . . . .
C510 C 0.49135(11) 0.32001(8) 0.13059(6) 0.0239(3) Uani 1 1 d . . . . .
C511 C 0.67186(11) 0.34542(8) 0.02836(6) 0.0242(3) Uani 1 1 d . . . . .
H51A H 0.743883 0.330831 0.039164 0.029 Uiso 1 1 calc R U . . .
H51B H 0.645742 0.397891 0.017940 0.029 Uiso 1 1 calc R U . . .
C512 C 0.80155(13) 0.13608(10) 0.11520(7) 0.0348(4) Uani 1 1 d . . . . .
H512 H 0.761742 0.103204 0.130320 0.042 Uiso 1 1 calc R U . . .
C513 C 0.29642(14) 0.53753(9) 0.14526(7) 0.0304(3) Uani 1 1 d . . . . .
H513 H 0.309111 0.570370 0.112939 0.036 Uiso 1 1 calc R U . . .
C514 C 0.19346(17) 0.57038(11) 0.15752(9) 0.0435(5) Uani 1 1 d . . . . .
H51C H 0.143272 0.576047 0.131917 0.065 Uiso 1 1 calc R U . . .
H51D H 0.188449 0.617090 0.158659 0.065 Uiso 1 1 calc R U . . .
H51E H 0.182089 0.539254 0.189896 0.065 Uiso 1 1 calc R U . . .
C515 C 0.37732(18) 0.52191(13) 0.18499(8) 0.0461(5) Uani 1 1 d . . . . .
H51F H 0.364224 0.490519 0.216826 0.069 Uiso 1 1 calc R U . . .
H51G H 0.378613 0.566579 0.187794 0.069 Uiso 1 1 calc R U . . .
H51H H 0.441796 0.498462 0.176207 0.069 Uiso 1 1 calc R U . . .
C516 C 0.87501(13) 0.10548(10) 0.08449(8) 0.0349(4) Uani 1 1 d . . . . .
H51I H 0.838757 0.103921 0.056363 0.052 Uiso 1 1 calc R U . . .
H51J H 0.915982 0.057161 0.105125 0.052 Uiso 1 1 calc R U . . .
H51K H 0.917938 0.135529 0.072070 0.052 Uiso 1 1 calc R U . . .
C517 C 0.85273(18) 0.1477(2) 0.15568(11) 0.0831(12) Uani 1 1 d . . . . .
H51L H 0.888110 0.182349 0.140752 0.125 Uiso 1 1 calc R U . . .
H51M H 0.900372 0.102427 0.177128 0.125 Uiso 1 1 calc R U . . .
H51N H 0.802966 0.165771 0.175493 0.125 Uiso 1 1 calc R U . . .
C518 C 0.45673(16) 0.19314(12) 0.44637(8) 0.0412(4) Uani 1 1 d . . . . .
C519 C 0.43242(17) 0.26676(13) 0.42626(8) 0.0446(5) Uani 1 1 d . . . . .
C520 C 0.46999(17) 0.30315(12) 0.45028(8) 0.0444(5) Uani 1 1 d . . . . .
H520 H 0.453110 0.353552 0.435756 0.053 Uiso 1 1 calc R U . . .
C521 C 0.53025(16) 0.26742(12) 0.49408(8) 0.0413(4) Uani 1 1 d . . . . .
H521 H 0.552021 0.293505 0.510317 0.050 Uiso 1 1 calc R U . . .
C522 C 0.62729(15) 0.15451(11) 0.56069(8) 0.0377(4) Uani 1 1 d . . . . .
C523 C 0.66451(15) 0.08087(12) 0.57682(8) 0.0406(4) Uani 1 1 d . . . . .
C524 C 0.63391(17) 0.04382(12) 0.55048(8) 0.0442(5) Uani 1 1 d . . . . .
H524 H 0.661435 -0.006528 0.561492 0.053 Uiso 1 1 calc R U . . .
C525 C 0.56543(16) 0.07927(12) 0.50947(8) 0.0430(4) Uani 1 1 d . . . . .
H525 H 0.543902 0.052840 0.493448 0.052 Uiso 1 1 calc R U . . .
C526 C 0.52563(15) 0.15497(12) 0.49022(8) 0.0403(4) Uani 1 1 d . . . . .
C527 C 0.56090(15) 0.19194(12) 0.51574(7) 0.0388(4) Uani 1 1 d . . . . .
C528 C 0.41130(16) 0.15691(13) 0.41982(8) 0.0431(4) Uani 1 1 d . . . . .
H52A H 0.447029 0.105140 0.433891 0.052 Uiso 1 1 calc R U . . .
H52B H 0.422624 0.174588 0.384361 0.052 Uiso 1 1 calc R U . . .
C529 C 0.3568(2) 0.37368(15) 0.35407(9) 0.0544(6) Uani 1 1 d . . . . .
H529 H 0.338230 0.402327 0.375733 0.065 Uiso 1 1 calc R U . . .
C530 C 0.79102(15) -0.02667(11) 0.63081(9) 0.0417(4) Uani 1 1 d . . . . .
H530 H 0.749260 -0.056307 0.627934 0.050 Uiso 1 1 calc R U . . .
C531 C 0.83597(19) -0.05308(14) 0.68397(10) 0.0533(5) Uani 1 1 d . . . . .
H53A H 0.876895 -0.024032 0.686774 0.080 Uiso 1 1 calc R U . . .
H53B H 0.877572 -0.102911 0.694006 0.080 Uiso 1 1 calc R U . . .
H53C H 0.782600 -0.049440 0.705623 0.080 Uiso 1 1 calc R U . . .
C532 C 0.87003(19) -0.02950(14) 0.59583(11) 0.0556(6) Uani 1 1 d . . . . .
H53D H 0.838393 -0.010600 0.561636 0.083 Uiso 1 1 calc R U . . .
H53E H 0.911896 -0.078971 0.604195 0.083 Uiso 1 1 calc R U . . .
H53F H 0.911276 -0.000760 0.598851 0.083 Uiso 1 1 calc R U . . .
C533 C 0.2708(2) 0.39571(17) 0.31451(10) 0.0630(7) Uani 1 1 d . . . . .
H53G H 0.290532 0.369298 0.292315 0.095 Uiso 1 1 calc R U . . .
H53H H 0.253512 0.446920 0.295247 0.095 Uiso 1 1 calc R U . . .
H53I H 0.212942 0.385099 0.330473 0.095 Uiso 1 1 calc R U . . .
C534 C 0.4513(2) 0.3830(2) 0.33137(11) 0.0721(9) Uani 1 1 d . . . . .
H53J H 0.507651 0.360074 0.357437 0.108 Uiso 1 1 calc R U . . .
H53K H 0.443782 0.433861 0.315696 0.108 Uiso 1 1 calc R U . . .
H53L H 0.463647 0.360973 0.306313 0.108 Uiso 1 1 calc R U . . .
C1M C 1.0028(3) 0.1990(2) -0.22152(14) 0.0963(13) Uani 1 1 d . . . . .
H1M1 H 1.063745 0.160907 -0.203725 0.144 Uiso 1 1 calc R U . . .
H1M2 H 1.013434 0.221573 -0.256244 0.144 Uiso 1 1 calc R U . . .
H1M3 H 0.948009 0.179005 -0.220191 0.144 Uiso 1 1 calc R U . . .
O1M O 0.97906(18) 0.24997(14) -0.19922(8) 0.0743(6) Uani 1 1 d . . . . .
H1M H 0.986721 0.229326 -0.168179 0.111 Uiso 1 1 calc R U . . .
C1S C 0.9529(3) 0.39309(19) -0.28832(13) 0.0504(7) Uani 0.7 1 d . . P . .
H1S1 H 1.007919 0.373817 -0.305812 0.061 Uiso 0.7 1 calc R U P . .
H1S2 H 0.951886 0.354159 -0.256936 0.061 Uiso 0.7 1 calc R U P . .
Cl1S Cl 0.97581(6) 0.46261(5) -0.27441(3) 0.05273(19) Uani 0.7 1 d . . P . .
Cl2S Cl 0.84039(9) 0.42142(8) -0.32522(6) 0.0889(4) Uani 0.7 1 d . . P . .


_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
O101 C102 1.3758(19) . ?
O101 C112 1.441(2) . ?
O102 C106 1.3852(19) . ?
O102 C113 1.4438(19) . ?
O103 C119 1.381(2) . ?
O103 C129 1.446(2) . ?
O104 C123 1.379(2) . ?
O104 C130 1.437(2) . ?
O201 C202 1.3780(18) . ?
O201 C212 1.4482(19) . ?
O202 C206 1.3705(19) . ?
O202 C213 1.432(2) . ?
O203 C219 1.378(2) . ?
O203 C229 1.448(2) . ?
O204 C223 1.372(2) . ?
O204 C230 1.436(2) . ?
O301 C302 1.3788(18) . ?
O301 C312 1.453(2) . ?
O302 C306 1.3792(19) . ?
O302 C313 1.447(2) . ?
O303 C319 1.382(2) . ?
O303 C329 1.455(2) . ?
O304 C323 1.374(2) . ?
O304 C330 1.445(3) . ?
O401 C402 1.3819(18) . ?
O401 C412 1.453(2) . ?
O402 C406 1.3714(18) . ?
O402 C413 1.4504(19) . ?
O403 C419 1.378(3) . ?
O403 C429 1.407(3) . ?
O404 C423 1.372(3) . ?
O404 C430 1.439(2) . ?
O501 C502 1.3760(18) . ?
O501 C512 1.429(2) . ?
O502 C506 1.3822(18) . ?
O502 C513 1.449(2) . ?
O503 C519 1.370(3) . ?
O503 C529 1.437(3) . ?
O504 C523 1.373(3) . ?
O504 C530 1.444(3) . ?
C101 C102 1.382(2) . ?
C101 C109 1.430(2) . ?
C101 C111 1.520(2) . ?
C102 C103 1.411(2) . ?
C103 C104 1.363(2) . ?
C104 C110 1.413(2) . ?
C105 C106 1.383(2) . ?
C105 C110 1.432(2) . ?
C105 C211 1.520(2) . ?
C106 C107 1.408(2) . ?
C107 C108 1.370(2) . ?
C108 C109 1.416(2) . ?
C109 C110 1.428(2) . ?
C111 C505 1.520(2) . ?
C112 C116 1.516(3) . ?
C112 C117 1.518(3) . ?
C113 C115 1.513(2) . ?
C113 C114 1.531(3) . ?
C118 C119 1.382(3) . ?
C118 C126 1.436(2) . ?
C118 C128 1.529(3) . ?
C119 C120 1.408(3) . ?
C120 C121 1.364(3) . ?
C121 C127 1.409(2) . ?
C122 C123 1.377(2) . ?
C122 C127 1.425(2) . ?
C122 C228 1.527(2) . ?
C123 C124 1.416(2) . ?
C124 C125 1.370(3) . ?
C125 C126 1.416(3) . ?
C126 C127 1.426(2) . ?
C128 C522 1.522(3) . ?
C129 C133 1.505(3) . ?
C129 C134 1.518(3) . ?
C130 C131 1.513(3) . ?
C130 C132 1.517(2) . ?
C201 C202 1.379(2) . ?
C201 C209 1.434(2) . ?
C201 C211 1.525(2) . ?
C202 C203 1.415(2) . ?
C203 C204 1.366(2) . ?
C204 C210 1.416(2) . ?
C205 C206 1.378(2) . ?
C205 C210 1.428(2) . ?
C205 C311 1.520(2) . ?
C206 C207 1.412(2) . ?
C207 C208 1.367(2) . ?
C208 C209 1.411(2) . ?
C209 C210 1.433(2) . ?
C212 C217 1.516(2) . ?
C212 C216 1.518(2) . ?
C213 C214 1.507(3) . ?
C213 C215 1.512(2) . ?
C218 C219 1.380(2) . ?
C218 C226 1.433(2) . ?
C218 C228 1.522(2) . ?
C219 C220 1.414(2) . ?
C220 C221 1.370(3) . ?
C221 C227 1.417(2) . ?
C222 C223 1.379(3) . ?
C222 C227 1.429(2) . ?
C222 C328 1.521(2) . ?
C223 C224 1.411(3) . ?
C224 C225 1.367(2) . ?
C225 C226 1.410(2) . ?
C226 C227 1.433(2) . ?
C229 C233 1.513(3) . ?
C229 C234 1.521(3) . ?
C230 C232 1.503(3) . ?
C230 C231 1.510(3) . ?
C301 C302 1.376(2) . ?
C301 C309 1.435(2) . ?
C301 C311 1.526(2) . ?
C302 C303 1.412(2) . ?
C303 C304 1.365(2) . ?
C304 C310 1.415(2) . ?
C305 C306 1.382(2) . ?
C305 C310 1.435(2) . ?
C305 C411 1.519(2) . ?
C306 C307 1.406(2) . ?
C307 C308 1.370(2) . ?
C308 C309 1.418(2) . ?
C309 C310 1.434(2) . ?
C312 C317 1.511(2) . ?
C312 C316 1.517(3) . ?
C313 C314 1.509(3) . ?
C313 C315 1.512(3) . ?
C318 C319 1.375(2) . ?
C318 C326 1.435(2) . ?
C318 C328 1.528(2) . ?
C319 C320 1.409(3) . ?
C320 C321 1.362(3) . ?
C321 C327 1.417(2) . ?
C322 C323 1.382(3) . ?
C322 C327 1.432(3) . ?
C322 C428 1.515(3) . ?
C323 C324 1.412(3) . ?
C324 C325 1.363(3) . ?
C325 C326 1.418(2) . ?
C326 C327 1.431(2) . ?
C329 C334 1.510(3) . ?
C329 C333 1.514(3) . ?
C330 C332 1.473(5) . ?
C330 C331 1.507(3) . ?
C401 C402 1.380(2) . ?
C401 C409 1.433(2) . ?
C401 C411 1.520(2) . ?
C402 C403 1.413(2) . ?
C403 C404 1.369(2) . ?
C404 C410 1.419(2) . ?
C405 C406 1.386(2) . ?
C405 C410 1.433(2) . ?
C405 C511 1.522(2) . ?
C406 C407 1.409(2) . ?
C407 C408 1.365(2) . ?
C408 C409 1.414(2) . ?
C409 C410 1.432(2) . ?
C412 C416 1.501(3) . ?
C412 C417 1.509(2) . ?
C413 C415 1.516(3) . ?
C413 C414 1.516(3) . ?
C418 C419 1.378(3) . ?
C418 C426 1.425(3) . ?
C418 C428 1.521(3) . ?
C419 C420 1.414(3) . ?
C420 C421 1.359(4) . ?
C421 C427 1.419(3) . ?
C422 C423 1.382(3) . ?
C422 C427 1.430(3) . ?
C422 C528 1.530(3) . ?
C423 C424 1.411(3) . ?
C424 C425 1.356(3) . ?
C425 C426 1.411(3) . ?
C426 C427 1.438(3) . ?
C429 C433 1.482(5) . ?
C429 C434 1.514(5) . ?
C430 C432 1.507(3) . ?
C430 C431 1.510(3) . ?
C501 C502 1.377(2) . ?
C501 C509 1.435(2) . ?
C501 C511 1.520(2) . ?
C502 C503 1.409(2) . ?
C503 C504 1.371(2) . ?
C504 C510 1.412(2) . ?
C505 C506 1.375(2) . ?
C505 C510 1.439(2) . ?
C506 C507 1.415(2) . ?
C507 C508 1.365(2) . ?
C508 C509 1.417(2) . ?
C509 C510 1.426(2) . ?
C512 C517 1.507(4) . ?
C512 C516 1.511(2) . ?
C513 C515 1.505(3) . ?
C513 C514 1.516(3) . ?
C518 C519 1.387(3) . ?
C518 C526 1.429(3) . ?
C518 C528 1.515(3) . ?
C519 C520 1.406(3) . ?
C520 C521 1.365(3) . ?
C521 C527 1.419(3) . ?
C522 C523 1.387(3) . ?
C522 C527 1.432(3) . ?
C523 C524 1.415(3) . ?
C524 C525 1.367(3) . ?
C525 C526 1.424(3) . ?
C526 C527 1.429(3) . ?
C529 C534 1.518(4) . ?
C529 C533 1.521(4) . ?
C530 C532 1.504(3) . ?
C530 C531 1.510(4) . ?
C1M O1M 1.400(5) . ?
C1S Cl2S 1.743(4) . ?
C1S Cl1S 1.766(4) . ?

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
C102 O101 C112 119.76(12) . . ?
C106 O102 C113 120.01(12) . . ?
C119 O103 C129 118.70(15) . . ?
C123 O104 C130 120.75(13) . . ?
C202 O201 C212 119.33(12) . . ?
C206 O202 C213 119.82(12) . . ?
C219 O203 C229 119.04(14) . . ?
C223 O204 C230 119.16(15) . . ?
C302 O301 C312 115.20(12) . . ?
C306 O302 C313 118.69(12) . . ?
C319 O303 C329 114.90(14) . . ?
C323 O304 C330 119.18(15) . . ?
C402 O401 C412 118.80(13) . . ?
C406 O402 C413 118.74(13) . . ?
C419 O403 C429 121.1(2) . . ?
C423 O404 C430 118.59(16) . . ?
C502 O501 C512 119.34(13) . . ?
C506 O502 C513 117.81(12) . . ?
C519 O503 C529 119.58(19) . . ?
C523 O504 C530 119.80(17) . . ?
C102 C101 C109 118.30(14) . . ?
C102 C101 C111 120.23(14) . . ?
C109 C101 C111 121.42(14) . . ?
O101 C102 C101 116.86(14) . . ?
O101 C102 C103 122.16(14) . . ?
C101 C102 C103 120.96(15) . . ?
C104 C103 C102 120.88(15) . . ?
C103 C104 C110 121.10(14) . . ?
C106 C105 C110 118.40(14) . . ?
C106 C105 C211 120.91(14) . . ?
C110 C105 C211 120.68(13) . . ?
C105 C106 O102 117.11(14) . . ?
C105 C106 C107 120.53(15) . . ?
O102 C106 C107 122.36(14) . . ?
C108 C107 C106 121.33(15) . . ?
C107 C108 C109 120.86(15) . . ?
C108 C109 C110 117.58(14) . . ?
C108 C109 C101 121.60(14) . . ?
C110 C109 C101 120.80(14) . . ?
C104 C110 C109 117.91(14) . . ?
C104 C110 C105 120.99(14) . . ?
C109 C110 C105 121.07(14) . . ?
C505 C111 C101 116.16(13) . . ?
O101 C112 C116 104.82(14) . . ?
O101 C112 C117 111.08(15) . . ?
C116 C112 C117 111.75(16) . . ?
O102 C113 C115 107.36(13) . . ?
O102 C113 C114 109.28(13) . . ?
C115 C113 C114 111.41(16) . . ?
C119 C118 C126 118.18(17) . . ?
C119 C118 C128 120.73(16) . . ?
C126 C118 C128 120.93(17) . . ?
O103 C119 C118 117.44(17) . . ?
O103 C119 C120 121.55(17) . . ?
C118 C119 C120 121.02(17) . . ?
C121 C120 C119 120.84(18) . . ?
C120 C121 C127 121.12(17) . . ?
C123 C122 C127 118.37(16) . . ?
C123 C122 C228 120.98(15) . . ?
C127 C122 C228 120.59(15) . . ?
C122 C123 O104 116.36(15) . . ?
C122 C123 C124 120.88(16) . . ?
O104 C123 C124 122.74(16) . . ?
C125 C124 C123 120.66(17) . . ?
C124 C125 C126 121.05(16) . . ?
C125 C126 C127 117.47(16) . . ?
C125 C126 C118 121.92(16) . . ?
C127 C126 C118 120.50(17) . . ?
C121 C127 C122 120.47(16) . . ?
C121 C127 C126 118.10(16) . . ?
C122 C127 C126 121.31(16) . . ?
C522 C128 C118 116.55(16) . . ?
O103 C129 C133 106.86(18) . . ?
O103 C129 C134 110.66(19) . . ?
C133 C129 C134 112.15(19) . . ?
O104 C130 C131 110.91(15) . . ?
O104 C130 C132 105.04(14) . . ?
C131 C130 C132 111.80(16) . . ?
C202 C201 C209 118.68(13) . . ?
C202 C201 C211 120.64(14) . . ?
C209 C201 C211 120.67(13) . . ?
O201 C202 C201 117.48(13) . . ?
O201 C202 C203 122.23(14) . . ?
C201 C202 C203 120.29(14) . . ?
C204 C203 C202 121.18(14) . . ?
C203 C204 C210 121.57(14) . . ?
C206 C205 C210 119.00(13) . . ?
C206 C205 C311 118.17(14) . . ?
C210 C205 C311 122.80(14) . . ?
O202 C206 C205 116.50(14) . . ?
O202 C206 C207 122.46(14) . . ?
C205 C206 C207 121.02(14) . . ?
C208 C207 C206 120.15(14) . . ?
C207 C208 C209 121.80(14) . . ?
C208 C209 C210 117.67(14) . . ?
C208 C209 C201 121.11(13) . . ?
C210 C209 C201 121.20(14) . . ?
C204 C210 C205 122.78(14) . . ?
C204 C210 C209 116.94(14) . . ?
C205 C210 C209 120.27(14) . . ?
C105 C211 C201 115.05(12) . . ?
O201 C212 C217 105.32(13) . . ?
O201 C212 C216 110.76(13) . . ?
C217 C212 C216 111.80(15) . . ?
O202 C213 C214 111.04(17) . . ?
O202 C213 C215 105.27(13) . . ?
C214 C213 C215 112.23(16) . . ?
C219 C218 C226 118.58(15) . . ?
C219 C218 C228 120.90(15) . . ?
C226 C218 C228 120.47(15) . . ?
O203 C219 C218 116.94(15) . . ?
O203 C219 C220 122.58(16) . . ?
C218 C219 C220 120.48(16) . . ?
C221 C220 C219 120.97(16) . . ?
C220 C221 C227 121.61(16) . . ?
C223 C222 C227 118.88(16) . . ?
C223 C222 C328 118.53(15) . . ?
C227 C222 C328 122.54(16) . . ?
O204 C223 C222 116.48(16) . . ?
O204 C223 C224 122.36(16) . . ?
C222 C223 C224 121.16(16) . . ?
C225 C224 C223 120.31(17) . . ?
C224 C225 C226 121.34(16) . . ?
C225 C226 C218 120.40(15) . . ?
C225 C226 C227 118.22(16) . . ?
C218 C226 C227 121.37(16) . . ?
C221 C227 C222 123.18(16) . . ?
C221 C227 C226 116.83(16) . . ?
C222 C227 C226 119.99(16) . . ?
C218 C228 C122 115.80(14) . . ?
O203 C229 C233 110.07(17) . . ?
O203 C229 C234 105.71(15) . . ?
C233 C229 C234 112.05(19) . . ?
O204 C230 C232 112.6(2) . . ?
O204 C230 C231 105.85(17) . . ?
C232 C230 C231 111.64(18) . . ?
C302 C301 C309 118.36(13) . . ?
C302 C301 C311 118.97(14) . . ?
C309 C301 C311 122.61(14) . . ?
C301 C302 O301 118.67(13) . . ?
C301 C302 C303 121.59(14) . . ?
O301 C302 C303 119.58(14) . . ?
C304 C303 C302 120.32(15) . . ?
C303 C304 C310 120.88(14) . . ?
C306 C305 C310 118.33(14) . . ?
C306 C305 C411 117.98(14) . . ?
C310 C305 C411 123.69(14) . . ?
O302 C306 C305 117.12(13) . . ?
O302 C306 C307 121.48(14) . . ?
C305 C306 C307 121.27(14) . . ?
C308 C307 C306 120.42(15) . . ?
C307 C308 C309 121.58(14) . . ?
C308 C309 C310 117.25(14) . . ?
C308 C309 C301 122.83(14) . . ?
C310 C309 C301 119.92(14) . . ?
C304 C310 C309 118.24(14) . . ?
C304 C310 C305 121.26(13) . . ?
C309 C310 C305 120.50(14) . . ?
C205 C311 C301 115.28(13) . . ?
O301 C312 C317 105.92(14) . . ?
O301 C312 C316 111.54(14) . . ?
C317 C312 C316 112.43(15) . . ?
O302 C313 C314 104.56(15) . . ?
O302 C313 C315 110.40(16) . . ?
C314 C313 C315 113.02(18) . . ?
C319 C318 C326 118.05(16) . . ?
C319 C318 C328 119.37(16) . . ?
C326 C318 C328 122.53(15) . . ?
C318 C319 O303 118.38(16) . . ?
C318 C319 C320 121.72(16) . . ?
O303 C319 C320 119.78(15) . . ?
C321 C320 C319 120.48(16) . . ?
C320 C321 C327 120.87(17) . . ?
C323 C322 C327 118.63(16) . . ?
C323 C322 C428 118.53(17) . . ?
C327 C322 C428 122.79(16) . . ?
O304 C323 C322 117.30(16) . . ?
O304 C323 C324 122.04(16) . . ?
C322 C323 C324 120.66(17) . . ?
C325 C324 C323 120.44(16) . . ?
C324 C325 C326 121.97(16) . . ?
C325 C326 C327 116.94(16) . . ?
C325 C326 C318 122.70(16) . . ?
C327 C326 C318 120.33(15) . . ?
C321 C327 C326 118.05(16) . . ?
C321 C327 C322 121.23(16) . . ?
C326 C327 C322 120.70(16) . . ?
C222 C328 C318 115.70(14) . . ?
O303 C329 C334 105.74(16) . . ?
O303 C329 C333 111.24(14) . . ?
C334 C329 C333 112.46(17) . . ?
O304 C330 C332 111.7(2) . . ?
O304 C330 C331 105.83(18) . . ?
C332 C330 C331 112.5(2) . . ?
C402 C401 C409 118.31(14) . . ?
C402 C401 C411 117.79(13) . . ?
C409 C401 C411 123.87(13) . . ?
C401 C402 O401 117.24(14) . . ?
C401 C402 C403 120.99(14) . . ?
O401 C402 C403 121.76(14) . . ?
C404 C403 C402 120.27(14) . . ?
C403 C404 C410 121.65(15) . . ?
C406 C405 C410 118.57(14) . . ?
C406 C405 C511 119.10(13) . . ?
C410 C405 C511 122.31(13) . . ?
O402 C406 C405 116.98(14) . . ?
O402 C406 C407 122.12(14) . . ?
C405 C406 C407 120.84(14) . . ?
C408 C407 C406 120.86(15) . . ?
C407 C408 C409 121.21(15) . . ?
C408 C409 C410 117.87(14) . . ?
C408 C409 C401 121.46(14) . . ?
C410 C409 C401 120.67(14) . . ?
C404 C410 C409 117.08(13) . . ?
C404 C410 C405 122.60(14) . . ?
C409 C410 C405 120.32(13) . . ?
C305 C411 C401 118.97(13) . . ?
O401 C412 C416 110.27(14) . . ?
O401 C412 C417 105.65(14) . . ?
C416 C412 C417 112.06(16) . . ?
O402 C413 C415 106.16(15) . . ?
O402 C413 C414 110.62(15) . . ?
C415 C413 C414 112.03(16) . . ?
C419 C418 C426 118.4(2) . . ?
C419 C418 C428 117.0(2) . . ?
C426 C418 C428 124.60(17) . . ?
C418 C419 O403 116.9(2) . . ?
C418 C419 C420 120.2(2) . . ?
O403 C419 C420 122.86(19) . . ?
C421 C420 C419 121.4(2) . . ?
C420 C421 C427 121.6(2) . . ?
C423 C422 C427 118.10(19) . . ?
C423 C422 C528 118.65(19) . . ?
C427 C422 C528 123.23(17) . . ?
O404 C423 C422 116.93(19) . . ?
O404 C423 C424 122.06(18) . . ?
C422 C423 C424 121.0(2) . . ?
C425 C424 C423 120.74(19) . . ?
C424 C425 C426 121.8(2) . . ?
C425 C426 C418 121.49(19) . . ?
C425 C426 C427 116.9(2) . . ?
C418 C426 C427 121.56(18) . . ?
C421 C427 C422 122.91(19) . . ?
C421 C427 C426 116.2(2) . . ?
C422 C427 C426 120.93(17) . . ?
C322 C428 C418 119.36(17) . . ?
O403 C429 C433 108.1(3) . . ?
O403 C429 C434 106.0(2) . . ?
C433 C429 C434 112.5(3) . . ?
O404 C430 C432 107.00(17) . . ?
O404 C430 C431 109.42(19) . . ?
C432 C430 C431 112.2(2) . . ?
C502 C501 C509 119.01(14) . . ?
C502 C501 C511 118.47(13) . . ?
C509 C501 C511 122.44(14) . . ?
O501 C502 C501 116.83(14) . . ?
O501 C502 C503 122.08(15) . . ?
C501 C502 C503 121.08(14) . . ?
C504 C503 C502 120.24(15) . . ?
C503 C504 C510 121.38(15) . . ?
C506 C505 C510 118.50(14) . . ?
C506 C505 C111 120.58(13) . . ?
C510 C505 C111 120.88(14) . . ?
C505 C506 O502 118.31(14) . . ?
C505 C506 C507 120.90(14) . . ?
O502 C506 C507 120.66(14) . . ?
C508 C507 C506 120.57(15) . . ?
C507 C508 C509 121.71(15) . . ?
C508 C509 C510 117.22(14) . . ?
C508 C509 C501 122.82(14) . . ?
C510 C509 C501 119.92(14) . . ?
C504 C510 C509 118.21(14) . . ?
C504 C510 C505 120.86(14) . . ?
C509 C510 C505 120.91(14) . . ?
C501 C511 C405 115.11(13) . . ?
O501 C512 C517 110.0(2) . . ?
O501 C512 C516 106.39(15) . . ?
C517 C512 C516 111.95(16) . . ?
O502 C513 C515 110.48(15) . . ?
O502 C513 C514 105.47(15) . . ?
C515 C513 C514 112.64(17) . . ?
C519 C518 C526 118.5(2) . . ?
C519 C518 C528 118.3(2) . . ?
C526 C518 C528 123.2(2) . . ?
O503 C519 C518 115.7(2) . . ?
O503 C519 C520 123.7(2) . . ?
C518 C519 C520 120.6(2) . . ?
C521 C520 C519 121.2(2) . . ?
C520 C521 C527 121.0(2) . . ?
C523 C522 C527 118.33(19) . . ?
C523 C522 C128 120.36(19) . . ?
C527 C522 C128 121.24(18) . . ?
O504 C523 C522 117.73(19) . . ?
O504 C523 C524 121.8(2) . . ?
C522 C523 C524 120.5(2) . . ?
C525 C524 C523 121.1(2) . . ?
C524 C525 C526 121.4(2) . . ?
C525 C526 C518 122.3(2) . . ?
C525 C526 C527 116.8(2) . . ?
C518 C526 C527 120.8(2) . . ?
C521 C527 C526 117.5(2) . . ?
C521 C527 C522 120.88(19) . . ?
C526 C527 C522 121.56(19) . . ?
C518 C528 C422 115.45(16) . . ?
O503 C529 C534 110.7(2) . . ?
O503 C529 C533 105.1(2) . . ?
C534 C529 C533 111.8(2) . . ?
O504 C530 C532 111.02(18) . . ?
O504 C530 C531 105.70(18) . . ?
C532 C530 C531 111.6(2) . . ?
Cl2S C1S Cl1S 112.3(2) . . ?

_refine_diff_density_max         1.110
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.073




_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane / Methanol'
####################################################################### 
# 
# 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_rdr1348_tw
_database_code_depnum_ccdc_archive 'CCDC 2308580'
loop_
_audit_author_name
_audit_author_address
'Silvano Geremia'
;University of Trieste
Italy
;
_audit_update_record             
;
2023-11-16 deposited with the CCDC.	2024-02-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C95 H120 O10'
_chemical_formula_sum            'C95 H120 O10'
_chemical_formula_weight         1421.90

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 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.223(5)
_cell_length_b                   18.520(5)
_cell_length_c                   19.183(7)
_cell_angle_alpha                85.136(13)
_cell_angle_beta                 77.67(2)
_cell_angle_gamma                86.955(17)
_cell_volume                     3879(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9762
_cell_measurement_theta_min      1.073
_cell_measurement_theta_max      22.926

_exptl_crystal_description       prism
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_F_000             1540
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.074
_shelx_estimated_absorpt_T_min   0.993
_shelx_estimated_absorpt_T_max   0.999
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.700
_diffrn_radiation_type           synchrotron
_diffrn_source                   ?
_diffrn_measurement_device_type  'Dectris Pilatus 2M'
_diffrn_measurement_method       'Rotating Crystal'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10854
_diffrn_reflns_av_unetI/netI     0.0645
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.073
_diffrn_reflns_theta_max         22.926
_diffrn_reflns_theta_full        22.926
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.968
_reflns_number_total             10854
_reflns_number_gt                7030
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.725(3) ref 1 0 0 0 1 0 0 0 1
2 0.275(3) nmt -1 0 0 0 -1 0 -0.717 -0.153 1

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1648P)²+31.5376P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0067(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         10854
_refine_ls_number_parameters     958
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1887
_refine_ls_R_factor_gt           0.1344
_refine_ls_wR_factor_ref         0.3999
_refine_ls_wR_factor_gt          0.3450
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_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 0.1828(6) 0.3115(4) 0.8670(4) 0.0505(18) Uani 1 1 d . . . . .
O2 O 0.0568(6) 0.3648(3) 0.4848(4) 0.0506(18) Uani 1 1 d . . . . .
O3 O -0.0835(7) 0.1035(4) 0.8369(4) 0.0525(19) Uani 1 1 d . . . . .
O4 O 0.4149(6) 0.4011(4) 0.5527(4) 0.0509(18) Uani 1 1 d . . . . .
O5 O 0.4420(7) 0.1394(3) 0.5013(4) 0.0540(19) Uani 1 1 d . . . . .
O6 O 0.2300(6) 0.5201(3) 0.1930(4) 0.0491(18) Uani 1 1 d . . . . .
O7 O 0.0489(6) 0.0882(4) 0.5182(4) 0.0511(18) Uani 1 1 d . . . . .
O8 O 0.6822(6) 0.3865(4) 0.1987(4) 0.0533(19) Uani 1 1 d . . . . .
O9 O 0.5776(6) 0.0309(3) 0.1935(4) 0.0474(17) Uani 1 1 d . . . . .
O10 O 0.1338(6) 0.1654(4) 0.1614(4) 0.0544(19) Uani 1 1 d . . . . .
C1 C 0.1405(8) 0.3787(4) 0.6584(6) 0.044(3) Uani 1 1 d . . . . .
C2 C 0.2128(10) 0.4158(6) 0.6942(6) 0.052(3) Uani 1 1 d . . . . .
H2 H 0.257120 0.455664 0.668924 0.062 Uiso 1 1 calc R U . . .
C3 C 0.2226(10) 0.3979(5) 0.7617(6) 0.049(3) Uani 1 1 d . . . . .
H3 H 0.263238 0.428936 0.785312 0.059 Uiso 1 1 calc R U . . .
C4 C 0.1723(9) 0.3324(6) 0.7989(6) 0.047(3) Uani 1 1 d . . . . .
C5 C 0.1009(10) 0.2933(6) 0.7671(6) 0.049(3) Uani 1 1 d . . . . .
C6 C 0.0820(10) 0.3148(5) 0.6990(6) 0.047(3) Uani 1 1 d . . . . .
C7 C 0.0009(9) 0.2784(5) 0.6659(6) 0.045(3) Uani 1 1 d . . . . .
H7 H -0.049813 0.242355 0.693551 0.054 Uiso 1 1 calc R U . . .
C8 C -0.0051(10) 0.2939(5) 0.5976(6) 0.051(3) Uani 1 1 d . . . . .
H8 H -0.053253 0.265312 0.576173 0.062 Uiso 1 1 calc R U . . .
C9 C 0.0602(9) 0.3530(5) 0.5557(6) 0.041(2) Uani 1 1 d . . . . .
C10 C 0.1356(10) 0.3930(5) 0.5856(6) 0.045(3) Uani 1 1 d . . . . .
C11 C 0.2759(10) 0.3431(6) 0.8956(6) 0.053(3) Uani 1 1 d . . . . .
H11A H 0.259462 0.396099 0.896879 0.064 Uiso 1 1 calc R U . . .
H11B H 0.356583 0.335017 0.863760 0.064 Uiso 1 1 calc R U . . .
C12 C 0.2785(10) 0.3112(6) 0.9681(6) 0.053(3) Uani 1 1 d . . . . .
H12A H 0.278708 0.257685 0.968198 0.064 Uiso 1 1 calc R U . . .
H12B H 0.203189 0.326891 1.001300 0.064 Uiso 1 1 calc R U . . .
C13 C 0.3884(11) 0.3320(6) 0.9954(6) 0.060(3) Uani 1 1 d . . . . .
H13A H 0.463886 0.317096 0.961921 0.072 Uiso 1 1 calc R U . . .
H13B H 0.388048 0.305610 1.042518 0.072 Uiso 1 1 calc R U . . .
C14 C 0.3893(11) 0.4139(6) 1.0031(7) 0.062(3) Uani 1 1 d . . . . .
H14A H 0.463521 0.425180 1.018511 0.094 Uiso 1 1 calc R U . . .
H14B H 0.317515 0.428426 1.038689 0.094 Uiso 1 1 calc R U . . .
H14C H 0.387272 0.440437 0.956854 0.094 Uiso 1 1 calc R U . . .
C15 C 0.0647(9) 0.2184(5) 0.8031(6) 0.048(3) Uani 1 1 d . . . . .
H15A H -0.023227 0.221481 0.825632 0.058 Uiso 1 1 calc R U . . .
H15B H 0.109676 0.207797 0.842107 0.058 Uiso 1 1 calc R U . . .
C16 C 0.0860(10) 0.1528(5) 0.7564(6) 0.047(3) Uani 1 1 d . . . . .
C17 C 0.1834(11) 0.1467(6) 0.6943(6) 0.053(3) Uani 1 1 d . . . . .
C18 C 0.1820(10) 0.0908(5) 0.6473(6) 0.047(3) Uani 1 1 d . . . . .
C19 C 0.0924(10) 0.0380(5) 0.6689(6) 0.046(3) Uani 1 1 d . . . . .
H19 H 0.090794 0.000088 0.638767 0.055 Uiso 1 1 calc R U . . .
C20 C 0.0096(10) 0.0399(5) 0.7306(6) 0.050(3) Uani 1 1 d . . . . .
H20 H -0.045235 0.001391 0.744860 0.060 Uiso 1 1 calc R U . . .
C21 C 0.0022(10) 0.0974(5) 0.7747(6) 0.048(3) Uani 1 1 d . . . . .
C22 C 0.1207(11) 0.3091(5) 0.4409(6) 0.053(3) Uani 1 1 d . . . . .
H22A H 0.094309 0.260926 0.463585 0.063 Uiso 1 1 calc R U . . .
H22B H 0.209399 0.311409 0.438674 0.063 Uiso 1 1 calc R U . . .
C23 C 0.0984(11) 0.3167(6) 0.3668(6) 0.059(3) Uani 1 1 d . . . . .
H23A H 0.155752 0.283081 0.337418 0.070 Uiso 1 1 calc R U . . .
H23B H 0.117449 0.366634 0.346164 0.070 Uiso 1 1 calc R U . . .
C24 C -0.0324(11) 0.3015(6) 0.3606(7) 0.061(3) Uani 1 1 d . . . . .
H24A H -0.031422 0.294704 0.309827 0.074 Uiso 1 1 calc R U . . .
H24B H -0.055997 0.255080 0.388415 0.074 Uiso 1 1 calc R U . . .
C25 C -0.1314(12) 0.3594(7) 0.3859(8) 0.073(4) Uani 1 1 d . . . . .
H25A H -0.104699 0.407021 0.363676 0.109 Uiso 1 1 calc R U . . .
H25B H -0.145601 0.359868 0.438065 0.109 Uiso 1 1 calc R U . . .
H25C H -0.207188 0.348166 0.372117 0.109 Uiso 1 1 calc R U . . .
C26 C 0.1945(10) 0.4614(5) 0.5398(6) 0.050(3) Uani 1 1 d . . . . .
H26A H 0.128347 0.492764 0.525276 0.060 Uiso 1 1 calc R U . . .
H26B H 0.232629 0.489121 0.570590 0.060 Uiso 1 1 calc R U . . .
C27 C 0.2904(9) 0.4463(5) 0.4725(6) 0.045(3) Uani 1 1 d . . . . .
C28 C 0.2773(10) 0.4624(5) 0.4026(6) 0.046(3) Uani 1 1 d . . . . .
C29 C 0.3633(10) 0.4479(5) 0.3414(6) 0.047(3) Uani 1 1 d . . . . .
C30 C 0.4801(9) 0.4155(5) 0.3564(6) 0.046(3) Uani 1 1 d . . . . .
H30 H 0.545257 0.403390 0.318282 0.055 Uiso 1 1 calc R U . . .
C31 C 0.4919(10) 0.4038(5) 0.4234(6) 0.048(3) Uani 1 1 d . . . . .
H31 H 0.570065 0.386291 0.430135 0.057 Uiso 1 1 calc R U . . .
C32 C 0.4073(11) 0.4135(5) 0.4834(6) 0.050(3) Uani 1 1 d . . . . .
C33 C 0.2813(11) 0.1948(5) 0.6775(6) 0.054(3) Uani 1 1 d . . . . .
H33 H 0.288999 0.229004 0.710294 0.065 Uiso 1 1 calc R U . . .
C34 C 0.3640(10) 0.1923(5) 0.6147(6) 0.050(3) Uani 1 1 d . . . . .
H34 H 0.428018 0.225653 0.603909 0.060 Uiso 1 1 calc R U . . .
C35 C 0.3576(10) 0.1417(5) 0.5653(6) 0.051(3) Uani 1 1 d . . . . .
C36 C 0.2687(10) 0.0904(5) 0.5808(6) 0.047(3) Uani 1 1 d . . . . .
C37 C -0.1818(10) 0.0527(6) 0.8516(6) 0.055(3) Uani 1 1 d . . . . .
H37A H -0.148224 0.002255 0.849639 0.066 Uiso 1 1 calc R U . . .
H37B H -0.233712 0.061600 0.815757 0.066 Uiso 1 1 calc R U . . .
C38 C -0.2549(11) 0.0646(6) 0.9249(6) 0.054(3) Uani 1 1 d . . . . .
H38A H -0.200225 0.058174 0.959353 0.065 Uiso 1 1 calc R U . . .
H38B H -0.317287 0.027221 0.938559 0.065 Uiso 1 1 calc R U . . .
C39 C -0.3192(11) 0.1403(6) 0.9308(7) 0.067(3) Uani 1 1 d . . . . .
H39A H -0.256820 0.177717 0.921696 0.081 Uiso 1 1 calc R U . . .
H39B H -0.368600 0.148643 0.893655 0.081 Uiso 1 1 calc R U . . .
C40 C -0.4009(13) 0.1481(7) 1.0035(7) 0.076(4) Uani 1 1 d . . . . .
H40A H -0.469727 0.116076 1.009836 0.114 Uiso 1 1 calc R U . . .
H40B H -0.431582 0.198486 1.007006 0.114 Uiso 1 1 calc R U . . .
H40C H -0.354290 0.134858 1.040717 0.114 Uiso 1 1 calc R U . . .
C41 C 0.1653(9) 0.5008(4) 0.3889(6) 0.042(2) Uani 1 1 d . . . . .
H41 H 0.101452 0.513670 0.427402 0.050 Uiso 1 1 calc R U . . .
C42 C 0.1555(10) 0.5172(5) 0.3211(6) 0.045(3) Uani 1 1 d . . . . .
H42 H 0.081595 0.541438 0.314390 0.054 Uiso 1 1 calc R U . . .
C43 C 0.2375(10) 0.5034(5) 0.2615(6) 0.045(3) Uani 1 1 d . . . . .
C44 C 0.3501(9) 0.4638(5) 0.2715(6) 0.042(2) Uani 1 1 d . . . . .
C45 C 0.5319(10) 0.3793(6) 0.5679(6) 0.054(3) Uani 1 1 d . . . . .
H45A H 0.591710 0.417049 0.547954 0.065 Uiso 1 1 calc R U . . .
H45B H 0.561741 0.333533 0.545784 0.065 Uiso 1 1 calc R U . . .
C46 C 0.5182(10) 0.3689(6) 0.6464(6) 0.054(3) Uani 1 1 d . . . . .
H46A H 0.452441 0.334604 0.665997 0.064 Uiso 1 1 calc R U . . .
H46B H 0.493555 0.415807 0.667349 0.064 Uiso 1 1 calc R U . . .
C47 C 0.6382(9) 0.3391(5) 0.6689(7) 0.052(3) Uani 1 1 d . . . . .
H47A H 0.665017 0.293034 0.646567 0.063 Uiso 1 1 calc R U . . .
H47B H 0.703277 0.374283 0.651445 0.063 Uiso 1 1 calc R U . . .
C48 C 0.6193(9) 0.3260(6) 0.7494(6) 0.055(3) Uani 1 1 d . . . . .
H48A H 0.554163 0.291620 0.766818 0.083 Uiso 1 1 calc R U . . .
H48B H 0.596320 0.371963 0.771463 0.083 Uiso 1 1 calc R U . . .
H48C H 0.695099 0.306018 0.762135 0.083 Uiso 1 1 calc R U . . .
C49 C 0.4612(16) 0.2075(6) 0.4595(8) 0.090(5) Uani 1 1 d . . . . .
H49A H 0.493248 0.242260 0.486798 0.108 Uiso 1 1 calc R U . . .
H49B H 0.382446 0.227755 0.449748 0.108 Uiso 1 1 calc R U . . .
C50 C 0.5481(10) 0.1979(6) 0.3914(7) 0.057(3) Uani 1 1 d . . . . .
H50A H 0.557728 0.245415 0.363414 0.068 Uiso 1 1 calc R U . . .
H50B H 0.512851 0.164968 0.363743 0.068 Uiso 1 1 calc R U . . .
C51 C 0.6735(14) 0.1676(7) 0.3987(7) 0.077(4) Uani 1 1 d . . . . .
H51A H 0.710066 0.201143 0.425085 0.092 Uiso 1 1 calc R U . . .
H51B H 0.664101 0.120577 0.427559 0.092 Uiso 1 1 calc R U . . .
C52 C 0.7594(10) 0.1566(7) 0.3289(7) 0.064(3) Uani 1 1 d . . . . .
H52A H 0.721718 0.126132 0.300769 0.096 Uiso 1 1 calc R U . . .
H52B H 0.835271 0.132665 0.337800 0.096 Uiso 1 1 calc R U . . .
H52C H 0.777368 0.203635 0.302265 0.096 Uiso 1 1 calc R U . . .
C53 C 0.2728(9) 0.0324(5) 0.5271(6) 0.049(3) Uani 1 1 d . . . . .
H53A H 0.354972 0.008367 0.519004 0.059 Uiso 1 1 calc R U . . .
H53B H 0.213417 -0.004802 0.549445 0.059 Uiso 1 1 calc R U . . .
C54 C 0.2462(11) 0.0587(5) 0.4559(6) 0.053(3) Uani 1 1 d . . . . .
C55 C 0.3295(8) 0.0535(5) 0.3894(6) 0.040(2) Uani 1 1 d . . . . .
C56 C 0.3028(11) 0.0785(5) 0.3232(6) 0.050(3) Uani 1 1 d . . . . .
C57 C 0.1780(9) 0.1055(5) 0.3257(6) 0.047(3) Uani 1 1 d . . . . .
H57 H 0.152639 0.121478 0.282589 0.056 Uiso 1 1 calc R U . . .
C58 C 0.0988(10) 0.1080(5) 0.3885(6) 0.044(2) Uani 1 1 d . . . . .
H58 H 0.018135 0.125531 0.387172 0.053 Uiso 1 1 calc R U . . .
C59 C 0.1230(11) 0.0879(5) 0.4537(6) 0.047(3) Uani 1 1 d . . . . .
C60 C 0.1347(9) 0.5736(5) 0.1822(6) 0.048(3) Uani 1 1 d . . . . .
H60A H 0.139734 0.616842 0.208361 0.058 Uiso 1 1 calc R U . . .
H60B H 0.053266 0.552988 0.200225 0.058 Uiso 1 1 calc R U . . .
C61 C 0.1535(9) 0.5940(5) 0.1041(6) 0.046(2) Uani 1 1 d . . . . .
H61A H 0.081777 0.623841 0.095078 0.055 Uiso 1 1 calc R U . . .
H61B H 0.156062 0.549076 0.079126 0.055 Uiso 1 1 calc R U . . .
C62 C 0.2676(9) 0.6353(6) 0.0709(6) 0.054(3) Uani 1 1 d . . . . .
H62A H 0.265634 0.680372 0.095516 0.065 Uiso 1 1 calc R U . . .
H62B H 0.339893 0.605495 0.079219 0.065 Uiso 1 1 calc R U . . .
C63 C 0.2821(10) 0.6547(7) -0.0075(6) 0.062(3) Uani 1 1 d . . . . .
H63A H 0.297645 0.610457 -0.033161 0.093 Uiso 1 1 calc R U . . .
H63B H 0.350818 0.686745 -0.023913 0.093 Uiso 1 1 calc R U . . .
H63C H 0.207185 0.679572 -0.016867 0.093 Uiso 1 1 calc R U . . .
C64 C 0.4436(10) 0.4447(5) 0.2058(6) 0.050(3) Uani 1 1 d . . . . .
H64A H 0.518947 0.470442 0.205114 0.060 Uiso 1 1 calc R U . . .
H64B H 0.412373 0.463693 0.163051 0.060 Uiso 1 1 calc R U . . .
C65 C 0.4784(9) 0.3635(5) 0.1985(6) 0.044(2) Uani 1 1 d . . . . .
C66 C 0.3862(9) 0.3140(5) 0.1923(6) 0.047(2) Uani 1 1 d . . . . .
C67 C 0.4193(9) 0.2377(5) 0.1891(6) 0.043(2) Uani 1 1 d . . . . .
C68 C 0.5390(10) 0.2143(5) 0.1898(6) 0.048(3) Uani 1 1 d . . . . .
H68 H 0.560351 0.163985 0.188676 0.058 Uiso 1 1 calc R U . . .
C69 C 0.6268(9) 0.2622(5) 0.1919(6) 0.051(3) Uani 1 1 d . . . . .
H69 H 0.708629 0.245305 0.190416 0.061 Uiso 1 1 calc R U . . .
C70 C 0.5951(10) 0.3376(5) 0.1964(6) 0.048(3) Uani 1 1 d . . . . .
C71 C 0.4493(11) 0.0201(5) 0.3870(6) 0.056(3) Uani 1 1 d . . . . .
H71 H 0.473759 0.002497 0.429907 0.067 Uiso 1 1 calc R U . . .
C72 C 0.5274(9) 0.0142(5) 0.3219(6) 0.047(3) Uani 1 1 d . . . . .
H72 H 0.605991 -0.007833 0.321374 0.056 Uiso 1 1 calc R U . . .
C73 C 0.4988(11) 0.0382(5) 0.2577(6) 0.053(3) Uani 1 1 d . . . . .
C74 C 0.3855(8) 0.0736(5) 0.2574(6) 0.040(2) Uani 1 1 d . . . . .
C75 C -0.0744(9) 0.1142(5) 0.5201(6) 0.047(3) Uani 1 1 d . . . . .
H75A H -0.113569 0.083966 0.491846 0.056 Uiso 1 1 calc R U . . .
H75B H -0.074896 0.164772 0.498864 0.056 Uiso 1 1 calc R U . . .
C76 C -0.1438(10) 0.1109(6) 0.5959(6) 0.053(3) Uani 1 1 d . . . . .
H76A H -0.101086 0.139052 0.624171 0.063 Uiso 1 1 calc R U . . .
H76B H -0.144504 0.059879 0.616108 0.063 Uiso 1 1 calc R U . . .
C77 C -0.2762(9) 0.1407(5) 0.6038(6) 0.051(3) Uani 1 1 d . . . . .
H77A H -0.276395 0.191451 0.582803 0.061 Uiso 1 1 calc R U . . .
H77B H -0.320510 0.111668 0.577178 0.061 Uiso 1 1 calc R U . . .
C78 C -0.3405(11) 0.1381(6) 0.6812(6) 0.061(3) Uani 1 1 d . . . . .
H78A H -0.423442 0.159151 0.685095 0.091 Uiso 1 1 calc R U . . .
H78B H -0.295543 0.165870 0.707808 0.091 Uiso 1 1 calc R U . . .
H78C H -0.344416 0.087622 0.701287 0.091 Uiso 1 1 calc R U . . .
C79 C 0.2689(9) 0.3376(5) 0.1854(5) 0.046(2) Uani 1 1 d . . . . .
H79 H 0.245249 0.387467 0.188334 0.055 Uiso 1 1 calc R U . . .
C80 C 0.1881(10) 0.2896(5) 0.1744(6) 0.051(3) Uani 1 1 d . . . . .
H80 H 0.109825 0.307157 0.167896 0.061 Uiso 1 1 calc R U . . .
C81 C 0.2172(9) 0.2141(5) 0.1724(6) 0.047(2) Uani 1 1 d . . . . .
C82 C 0.3281(9) 0.1877(5) 0.1829(6) 0.045(2) Uani 1 1 d . . . . .
C83 C 0.8025(9) 0.3603(6) 0.1994(6) 0.051(3) Uani 1 1 d . . . . .
H83A H 0.832797 0.329734 0.158879 0.061 Uiso 1 1 calc R U . . .
H83B H 0.804476 0.330498 0.244533 0.061 Uiso 1 1 calc R U . . .
C84 C 0.8817(10) 0.4253(6) 0.1930(6) 0.055(3) Uani 1 1 d . . . . .
H84A H 0.840260 0.461102 0.226405 0.066 Uiso 1 1 calc R U . . .
H84B H 0.960110 0.409718 0.206315 0.066 Uiso 1 1 calc R U . . .
C85 C 0.9059(10) 0.4600(6) 0.1179(6) 0.055(3) Uani 1 1 d . . . . .
H85A H 0.933448 0.509825 0.118300 0.065 Uiso 1 1 calc R U . . .
H85B H 0.828761 0.463656 0.100418 0.065 Uiso 1 1 calc R U . . .
C86 C 1.0022(10) 0.4181(6) 0.0659(7) 0.060(3) Uani 1 1 d . . . . .
H86A H 0.974100 0.369331 0.063633 0.090 Uiso 1 1 calc R U . . .
H86B H 1.079106 0.414469 0.082661 0.090 Uiso 1 1 calc R U . . .
H86C H 1.015162 0.443700 0.018207 0.090 Uiso 1 1 calc R U . . .
C87 C 0.6852(10) -0.0146(6) 0.1931(6) 0.055(3) Uani 1 1 d . . . . .
H87A H 0.665000 -0.059220 0.224799 0.066 Uiso 1 1 calc R U . . .
H87B H 0.746835 0.011241 0.210487 0.066 Uiso 1 1 calc R U . . .
C88 C 0.7349(10) -0.0337(6) 0.1171(7) 0.056(3) Uani 1 1 d . . . . .
H88A H 0.814680 -0.059983 0.114696 0.068 Uiso 1 1 calc R U . . .
H88B H 0.748905 0.011578 0.085678 0.068 Uiso 1 1 calc R U . . .
C89 C 0.6508(10) -0.0801(6) 0.0892(7) 0.061(3) Uani 1 1 d . . . . .
H89A H 0.576009 -0.050887 0.084710 0.073 Uiso 1 1 calc R U . . .
H89B H 0.691729 -0.093379 0.040766 0.073 Uiso 1 1 calc R U . . .
C90 C 0.6143(12) -0.1488(7) 0.1356(7) 0.069(3) Uani 1 1 d . . . . .
H90A H 0.556486 -0.174214 0.115615 0.103 Uiso 1 1 calc R U . . .
H90B H 0.575827 -0.136451 0.184195 0.103 Uiso 1 1 calc R U . . .
H90C H 0.686984 -0.180130 0.137139 0.103 Uiso 1 1 calc R U . . .
C91 C 0.3559(10) 0.1056(5) 0.1877(6) 0.050(3) Uani 1 1 d . . . . .
H91A H 0.284443 0.080961 0.179605 0.060 Uiso 1 1 calc R U . . .
H91B H 0.425680 0.094667 0.148401 0.060 Uiso 1 1 calc R U . . .
C92 C 0.0161(9) 0.1921(5) 0.1547(6) 0.050(3) Uani 1 1 d . . . . .
H92A H 0.021901 0.232316 0.116803 0.061 Uiso 1 1 calc R U . . .
H92B H -0.029421 0.210088 0.200331 0.061 Uiso 1 1 calc R U . . .
C93 C -0.0478(10) 0.1286(6) 0.1350(7) 0.057(3) Uani 1 1 d . . . . .
H93A H -0.045069 0.087569 0.171358 0.068 Uiso 1 1 calc R U . . .
H93B H -0.134714 0.142946 0.137194 0.068 Uiso 1 1 calc R U . . .
C94 C 0.0052(10) 0.1030(6) 0.0629(6) 0.058(3) Uani 1 1 d . . . . .
H94A H -0.031430 0.056491 0.058741 0.069 Uiso 1 1 calc R U . . .
H94B H 0.093954 0.093397 0.058915 0.069 Uiso 1 1 calc R U . . .
C95 C -0.0136(11) 0.1553(7) 0.0011(7) 0.069(3) Uani 1 1 d . . . . .
H95A H 0.040068 0.196156 -0.003157 0.104 Uiso 1 1 calc R U . . .
H95B H -0.098837 0.173192 0.009556 0.104 Uiso 1 1 calc R U . . .
H95C H 0.005668 0.130381 -0.043275 0.104 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 C4 1.359(12) . ?
O1 C11 1.448(12) . ?
O2 C9 1.366(12) . ?
O2 C22 1.449(12) . ?
O3 C21 1.372(12) . ?
O3 C37 1.454(12) . ?
O4 C32 1.351(12) . ?
O4 C45 1.435(12) . ?
O5 C35 1.384(12) . ?
O5 C49 1.436(13) . ?
O6 C43 1.344(12) . ?
O6 C60 1.455(11) . ?
O7 C59 1.335(12) . ?
O7 C75 1.436(12) . ?
O8 C70 1.378(12) . ?
O8 C83 1.413(12) . ?
O9 C73 1.367(12) . ?
O9 C87 1.435(13) . ?
O10 C81 1.394(12) . ?
O10 C92 1.414(12) . ?
C1 C2 1.405(14) . ?
C1 C10 1.412(15) . ?
C1 C6 1.465(13) . ?
C2 C3 1.336(14) . ?
C2 H2 0.9500 . ?
C3 C4 1.434(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.372(15) . ?
C5 C6 1.389(15) . ?
C5 C15 1.531(14) . ?
C6 C7 1.439(14) . ?
C7 C8 1.333(14) . ?
C7 H7 0.9500 . ?
C8 C9 1.438(13) . ?
C8 H8 0.9500 . ?
C9 C10 1.393(14) . ?
C10 C26 1.570(13) . ?
C11 C12 1.471(15) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.519(16) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.537(16) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.548(14) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C21 1.400(14) . ?
C16 C17 1.443(15) . ?
C17 C33 1.417(15) . ?
C17 C18 1.432(15) . ?
C18 C19 1.412(14) . ?
C18 C36 1.430(15) . ?
C19 C20 1.343(14) . ?
C19 H19 0.9500 . ?
C20 C21 1.404(14) . ?
C20 H20 0.9500 . ?
C22 C23 1.490(15) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.540(16) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.533(17) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.529(15) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.386(14) . ?
C27 C32 1.464(15) . ?
C28 C29 1.386(15) . ?
C28 C41 1.472(14) . ?
C29 C44 1.386(14) . ?
C29 C30 1.486(15) . ?
C30 C31 1.318(14) . ?
C30 H30 0.9500 . ?
C31 C32 1.345(15) . ?
C31 H31 0.9500 . ?
C33 C34 1.357(15) . ?
C33 H33 0.9500 . ?
C34 C35 1.402(15) . ?
C34 H34 0.9500 . ?
C35 C36 1.383(14) . ?
C36 C53 1.542(14) . ?
C37 C38 1.497(15) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.544(15) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.509(17) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.336(14) . ?
C41 H41 0.9500 . ?
C42 C43 1.339(15) . ?
C42 H42 0.9500 . ?
C43 C44 1.468(15) . ?
C44 C64 1.512(15) . ?
C45 C46 1.478(15) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.560(14) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.514(16) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.473(16) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.516(18) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.496(17) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.496(15) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.420(15) . ?
C54 C59 1.465(16) . ?
C55 C56 1.401(14) . ?
C55 C71 1.443(15) . ?
C56 C74 1.404(14) . ?
C56 C57 1.455(15) . ?
C57 C58 1.338(14) . ?
C57 H57 0.9500 . ?
C58 C59 1.354(14) . ?
C58 H58 0.9500 . ?
C60 C61 1.487(14) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.518(14) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.493(15) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.542(13) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C70 1.365(14) . ?
C65 C66 1.448(14) . ?
C66 C79 1.395(14) . ?
C66 C67 1.445(13) . ?
C67 C68 1.393(14) . ?
C67 C82 1.445(13) . ?
C68 C69 1.369(14) . ?
C68 H68 0.9500 . ?
C69 C70 1.427(14) . ?
C69 H69 0.9500 . ?
C71 C72 1.372(15) . ?
C71 H71 0.9500 . ?
C72 C73 1.371(15) . ?
C72 H72 0.9500 . ?
C73 C74 1.399(15) . ?
C74 C91 1.512(15) . ?
C75 C76 1.493(15) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 C77 1.539(15) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C78 1.505(15) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C80 1.363(14) . ?
C79 H79 0.9500 . ?
C80 C81 1.421(14) . ?
C80 H80 0.9500 . ?
C81 C82 1.361(14) . ?
C82 C91 1.535(14) . ?
C83 C84 1.516(15) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 C85 1.502(15) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C86 1.532(15) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 C88 1.509(16) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 C89 1.515(16) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.511(17) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 C93 1.523(14) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.492(16) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 C95 1.509(16) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 O1 C11 118.7(8) . . ?
C9 O2 C22 114.0(7) . . ?
C21 O3 C37 116.9(8) . . ?
C32 O4 C45 117.7(9) . . ?
C35 O5 C49 115.3(8) . . ?
C43 O6 C60 115.2(8) . . ?
C59 O7 C75 116.5(8) . . ?
C70 O8 C83 118.7(8) . . ?
C73 O9 C87 117.7(9) . . ?
C81 O10 C92 118.6(7) . . ?
C2 C1 C10 124.6(9) . . ?
C2 C1 C6 115.0(10) . . ?
C10 C1 C6 119.7(9) . . ?
C3 C2 C1 123.5(10) . . ?
C3 C2 H2 118.2 . . ?
C1 C2 H2 118.2 . . ?
C2 C3 C4 120.6(10) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
O1 C4 C5 118.8(9) . . ?
O1 C4 C3 122.3(9) . . ?
C5 C4 C3 118.5(10) . . ?
C4 C5 C6 120.9(9) . . ?
C4 C5 C15 116.8(10) . . ?
C6 C5 C15 121.2(9) . . ?
C5 C6 C7 122.6(9) . . ?
C5 C6 C1 120.9(9) . . ?
C7 C6 C1 116.4(10) . . ?
C8 C7 C6 121.9(9) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C7 C8 C9 121.1(9) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
O2 C9 C10 120.6(8) . . ?
O2 C9 C8 119.3(8) . . ?
C10 C9 C8 119.8(10) . . ?
C9 C10 C1 119.8(8) . . ?
C9 C10 C26 117.3(9) . . ?
C1 C10 C26 122.1(8) . . ?
O1 C11 C12 111.1(8) . . ?
O1 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
O1 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C11 C12 C13 113.4(9) . . ?
C11 C12 H12A 108.9 . . ?
C13 C12 H12A 108.9 . . ?
C11 C12 H12B 108.9 . . ?
C13 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C12 C13 C14 112.3(10) . . ?
C12 C13 H13A 109.1 . . ?
C14 C13 H13A 109.1 . . ?
C12 C13 H13B 109.1 . . ?
C14 C13 H13B 109.1 . . ?
H13A C13 H13B 107.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C5 C15 C16 118.4(9) . . ?
C5 C15 H15A 107.7 . . ?
C16 C15 H15A 107.7 . . ?
C5 C15 H15B 107.7 . . ?
C16 C15 H15B 107.7 . . ?
H15A C15 H15B 107.1 . . ?
C21 C16 C17 118.4(9) . . ?
C21 C16 C15 117.3(9) . . ?
C17 C16 C15 124.2(9) . . ?
C33 C17 C18 118.2(10) . . ?
C33 C17 C16 122.2(10) . . ?
C18 C17 C16 119.6(10) . . ?
C19 C18 C36 122.4(9) . . ?
C19 C18 C17 117.8(10) . . ?
C36 C18 C17 119.8(9) . . ?
C20 C19 C18 122.0(9) . . ?
C20 C19 H19 119.0 . . ?
C18 C19 H19 119.0 . . ?
C19 C20 C21 121.4(9) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
O3 C21 C16 116.0(9) . . ?
O3 C21 C20 123.8(9) . . ?
C16 C21 C20 120.2(10) . . ?
O2 C22 C23 112.7(9) . . ?
O2 C22 H22A 109.0 . . ?
C23 C22 H22A 109.0 . . ?
O2 C22 H22B 109.0 . . ?
C23 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
C22 C23 C24 115.1(10) . . ?
C22 C23 H23A 108.5 . . ?
C24 C23 H23A 108.5 . . ?
C22 C23 H23B 108.5 . . ?
C24 C23 H23B 108.5 . . ?
H23A C23 H23B 107.5 . . ?
C25 C24 C23 116.6(10) . . ?
C25 C24 H24A 108.1 . . ?
C23 C24 H24A 108.1 . . ?
C25 C24 H24B 108.1 . . ?
C23 C24 H24B 108.1 . . ?
H24A C24 H24B 107.3 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C10 116.0(8) . . ?
C27 C26 H26A 108.3 . . ?
C10 C26 H26A 108.3 . . ?
C27 C26 H26B 108.3 . . ?
C10 C26 H26B 108.3 . . ?
H26A C26 H26B 107.4 . . ?
C28 C27 C32 117.5(10) . . ?
C28 C27 C26 125.8(10) . . ?
C32 C27 C26 116.7(10) . . ?
C27 C28 C29 126.0(10) . . ?
C27 C28 C41 119.5(10) . . ?
C29 C28 C41 114.5(10) . . ?
C44 C29 C28 126.0(10) . . ?
C44 C29 C30 120.3(10) . . ?
C28 C29 C30 113.6(10) . . ?
C31 C30 C29 119.1(10) . . ?
C31 C30 H30 120.5 . . ?
C29 C30 H30 120.5 . . ?
C30 C31 C32 128.2(11) . . ?
C30 C31 H31 115.9 . . ?
C32 C31 H31 115.9 . . ?
C31 C32 O4 130.1(11) . . ?
C31 C32 C27 115.5(10) . . ?
O4 C32 C27 114.3(10) . . ?
C34 C33 C17 120.4(10) . . ?
C34 C33 H33 119.8 . . ?
C17 C33 H33 119.8 . . ?
C33 C34 C35 121.7(10) . . ?
C33 C34 H34 119.1 . . ?
C35 C34 H34 119.1 . . ?
C36 C35 O5 117.9(9) . . ?
C36 C35 C34 120.5(10) . . ?
O5 C35 C34 121.6(9) . . ?
C35 C36 C18 118.9(9) . . ?
C35 C36 C53 118.0(9) . . ?
C18 C36 C53 123.0(9) . . ?
O3 C37 C38 107.0(9) . . ?
O3 C37 H37A 110.3 . . ?
C38 C37 H37A 110.3 . . ?
O3 C37 H37B 110.3 . . ?
C38 C37 H37B 110.3 . . ?
H37A C37 H37B 108.6 . . ?
C37 C38 C39 113.5(10) . . ?
C37 C38 H38A 108.9 . . ?
C39 C38 H38A 108.9 . . ?
C37 C38 H38B 108.9 . . ?
C39 C38 H38B 108.9 . . ?
H38A C38 H38B 107.7 . . ?
C40 C39 C38 112.2(10) . . ?
C40 C39 H39A 109.2 . . ?
C38 C39 H39A 109.2 . . ?
C40 C39 H39B 109.2 . . ?
C38 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C28 118.6(10) . . ?
C42 C41 H41 120.7 . . ?
C28 C41 H41 120.7 . . ?
C41 C42 C43 127.7(11) . . ?
C41 C42 H42 116.2 . . ?
C43 C42 H42 116.2 . . ?
C42 C43 O6 128.6(11) . . ?
C42 C43 C44 116.4(10) . . ?
O6 C43 C44 114.9(9) . . ?
C29 C44 C43 116.7(10) . . ?
C29 C44 C64 124.9(10) . . ?
C43 C44 C64 118.4(9) . . ?
O4 C45 C46 108.1(9) . . ?
O4 C45 H45A 110.1 . . ?
C46 C45 H45A 110.1 . . ?
O4 C45 H45B 110.1 . . ?
C46 C45 H45B 110.1 . . ?
H45A C45 H45B 108.4 . . ?
C45 C46 C47 112.5(9) . . ?
C45 C46 H46A 109.1 . . ?
C47 C46 H46A 109.1 . . ?
C45 C46 H46B 109.1 . . ?
C47 C46 H46B 109.1 . . ?
H46A C46 H46B 107.8 . . ?
C48 C47 C46 111.0(9) . . ?
C48 C47 H47A 109.4 . . ?
C46 C47 H47A 109.4 . . ?
C48 C47 H47B 109.4 . . ?
C46 C47 H47B 109.4 . . ?
H47A C47 H47B 108.0 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O5 C49 C50 110.5(9) . . ?
O5 C49 H49A 109.5 . . ?
C50 C49 H49A 109.5 . . ?
O5 C49 H49B 109.5 . . ?
C50 C49 H49B 109.5 . . ?
H49A C49 H49B 108.1 . . ?
C49 C50 C51 115.0(12) . . ?
C49 C50 H50A 108.5 . . ?
C51 C50 H50A 108.5 . . ?
C49 C50 H50B 108.5 . . ?
C51 C50 H50B 108.5 . . ?
H50A C50 H50B 107.5 . . ?
C52 C51 C50 114.1(11) . . ?
C52 C51 H51A 108.7 . . ?
C50 C51 H51A 108.7 . . ?
C52 C51 H51B 108.7 . . ?
C50 C51 H51B 108.7 . . ?
H51A C51 H51B 107.6 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C36 116.3(8) . . ?
C54 C53 H53A 108.2 . . ?
C36 C53 H53A 108.2 . . ?
C54 C53 H53B 108.2 . . ?
C36 C53 H53B 108.2 . . ?
H53A C53 H53B 107.4 . . ?
C55 C54 C59 117.1(10) . . ?
C55 C54 C53 124.7(10) . . ?
C59 C54 C53 118.1(10) . . ?
C56 C55 C54 123.9(10) . . ?
C56 C55 C71 115.9(10) . . ?
C54 C55 C71 120.2(10) . . ?
C55 C56 C74 123.8(11) . . ?
C55 C56 C57 115.3(9) . . ?
C74 C56 C57 120.7(10) . . ?
C58 C57 C56 120.3(10) . . ?
C58 C57 H57 119.9 . . ?
C56 C57 H57 119.9 . . ?
C57 C58 C59 126.0(11) . . ?
C57 C58 H58 117.0 . . ?
C59 C58 H58 117.0 . . ?
O7 C59 C58 129.4(11) . . ?
O7 C59 C54 113.3(10) . . ?
C58 C59 C54 117.2(10) . . ?
O6 C60 C61 107.4(8) . . ?
O6 C60 H60A 110.2 . . ?
C61 C60 H60A 110.2 . . ?
O6 C60 H60B 110.2 . . ?
C61 C60 H60B 110.2 . . ?
H60A C60 H60B 108.5 . . ?
C60 C61 C62 116.0(9) . . ?
C60 C61 H61A 108.3 . . ?
C62 C61 H61A 108.3 . . ?
C60 C61 H61B 108.3 . . ?
C62 C61 H61B 108.3 . . ?
H61A C61 H61B 107.4 . . ?
C63 C62 C61 113.9(9) . . ?
C63 C62 H62A 108.8 . . ?
C61 C62 H62A 108.8 . . ?
C63 C62 H62B 108.8 . . ?
C61 C62 H62B 108.8 . . ?
H62A C62 H62B 107.7 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C44 C64 C65 116.9(8) . . ?
C44 C64 H64A 108.1 . . ?
C65 C64 H64A 108.1 . . ?
C44 C64 H64B 108.1 . . ?
C65 C64 H64B 108.1 . . ?
H64A C64 H64B 107.3 . . ?
C70 C65 C66 119.1(9) . . ?
C70 C65 C64 121.3(9) . . ?
C66 C65 C64 119.6(9) . . ?
C79 C66 C67 118.8(9) . . ?
C79 C66 C65 122.5(9) . . ?
C67 C66 C65 118.6(9) . . ?
C68 C67 C66 119.3(8) . . ?
C68 C67 C82 121.5(9) . . ?
C66 C67 C82 119.1(9) . . ?
C69 C68 C67 121.4(9) . . ?
C69 C68 H68 119.3 . . ?
C67 C68 H68 119.3 . . ?
C68 C69 C70 119.9(10) . . ?
C68 C69 H69 120.0 . . ?
C70 C69 H69 120.0 . . ?
C65 C70 O8 117.9(8) . . ?
C65 C70 C69 121.4(9) . . ?
O8 C70 C69 120.6(9) . . ?
C72 C71 C55 119.2(10) . . ?
C72 C71 H71 120.4 . . ?
C55 C71 H71 120.4 . . ?
C73 C72 C71 123.8(11) . . ?
C73 C72 H72 118.1 . . ?
C71 C72 H72 118.1 . . ?
O9 C73 C72 122.8(11) . . ?
O9 C73 C74 118.1(10) . . ?
C72 C73 C74 119.1(10) . . ?
C73 C74 C56 118.0(10) . . ?
C73 C74 C91 119.9(9) . . ?
C56 C74 C91 122.1(9) . . ?
O7 C75 C76 109.3(8) . . ?
O7 C75 H75A 109.8 . . ?
C76 C75 H75A 109.8 . . ?
O7 C75 H75B 109.8 . . ?
C76 C75 H75B 109.8 . . ?
H75A C75 H75B 108.3 . . ?
C75 C76 C77 113.2(9) . . ?
C75 C76 H76A 108.9 . . ?
C77 C76 H76A 108.9 . . ?
C75 C76 H76B 108.9 . . ?
C77 C76 H76B 108.9 . . ?
H76A C76 H76B 107.8 . . ?
C78 C77 C76 110.9(9) . . ?
C78 C77 H77A 109.5 . . ?
C76 C77 H77A 109.5 . . ?
C78 C77 H77B 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 108.1 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C80 C79 C66 120.4(9) . . ?
C80 C79 H79 119.8 . . ?
C66 C79 H79 119.8 . . ?
C79 C80 C81 122.1(10) . . ?
C79 C80 H80 119.0 . . ?
C81 C80 H80 119.0 . . ?
C82 C81 O10 118.5(9) . . ?
C82 C81 C80 119.8(10) . . ?
O10 C81 C80 121.6(9) . . ?
C81 C82 C67 119.4(9) . . ?
C81 C82 C91 120.1(9) . . ?
C67 C82 C91 120.4(9) . . ?
O8 C83 C84 107.7(8) . . ?
O8 C83 H83A 110.2 . . ?
C84 C83 H83A 110.2 . . ?
O8 C83 H83B 110.2 . . ?
C84 C83 H83B 110.2 . . ?
H83A C83 H83B 108.5 . . ?
C85 C84 C83 110.8(9) . . ?
C85 C84 H84A 109.5 . . ?
C83 C84 H84A 109.5 . . ?
C85 C84 H84B 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 108.1 . . ?
C84 C85 C86 113.2(9) . . ?
C84 C85 H85A 108.9 . . ?
C86 C85 H85A 108.9 . . ?
C84 C85 H85B 108.9 . . ?
C86 C85 H85B 108.9 . . ?
H85A C85 H85B 107.8 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
O9 C87 C88 107.8(9) . . ?
O9 C87 H87A 110.1 . . ?
C88 C87 H87A 110.1 . . ?
O9 C87 H87B 110.1 . . ?
C88 C87 H87B 110.1 . . ?
H87A C87 H87B 108.5 . . ?
C87 C88 C89 113.2(9) . . ?
C87 C88 H88A 108.9 . . ?
C89 C88 H88A 108.9 . . ?
C87 C88 H88B 108.9 . . ?
C89 C88 H88B 108.9 . . ?
H88A C88 H88B 107.7 . . ?
C90 C89 C88 114.4(10) . . ?
C90 C89 H89A 108.7 . . ?
C88 C89 H89A 108.7 . . ?
C90 C89 H89B 108.7 . . ?
C88 C89 H89B 108.7 . . ?
H89A C89 H89B 107.6 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C74 C91 C82 115.8(8) . . ?
C74 C91 H91A 108.3 . . ?
C82 C91 H91A 108.3 . . ?
C74 C91 H91B 108.3 . . ?
C82 C91 H91B 108.3 . . ?
H91A C91 H91B 107.4 . . ?
O10 C92 C93 106.2(8) . . ?
O10 C92 H92A 110.5 . . ?
C93 C92 H92A 110.5 . . ?
O10 C92 H92B 110.5 . . ?
C93 C92 H92B 110.5 . . ?
H92A C92 H92B 108.7 . . ?
C94 C93 C92 114.7(9) . . ?
C94 C93 H93A 108.6 . . ?
C92 C93 H93A 108.6 . . ?
C94 C93 H93B 108.6 . . ?
C92 C93 H93B 108.6 . . ?
H93A C93 H93B 107.6 . . ?
C93 C94 C95 114.6(11) . . ?
C93 C94 H94A 108.6 . . ?
C95 C94 H94A 108.6 . . ?
C93 C94 H94B 108.6 . . ?
C95 C94 H94B 108.6 . . ?
H94A C94 H94B 107.6 . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 C1 C2 C3 -175.1(10) . . . . ?
C6 C1 C2 C3 -4.2(15) . . . . ?
C1 C2 C3 C4 9.0(17) . . . . ?
C11 O1 C4 C5 168.0(10) . . . . ?
C11 O1 C4 C3 -18.7(15) . . . . ?
C2 C3 C4 O1 178.4(10) . . . . ?
C2 C3 C4 C5 -8.2(16) . . . . ?
O1 C4 C5 C6 176.5(10) . . . . ?
C3 C4 C5 C6 2.9(16) . . . . ?
O1 C4 C5 C15 -15.2(15) . . . . ?
C3 C4 C5 C15 171.2(9) . . . . ?
C4 C5 C6 C7 -175.4(10) . . . . ?
C15 C5 C6 C7 16.7(16) . . . . ?
C4 C5 C6 C1 1.7(16) . . . . ?
C15 C5 C6 C1 -166.1(9) . . . . ?
C2 C1 C6 C5 -1.3(15) . . . . ?
C10 C1 C6 C5 170.1(10) . . . . ?
C2 C1 C6 C7 176.0(9) . . . . ?
C10 C1 C6 C7 -12.6(14) . . . . ?
C5 C6 C7 C8 -171.6(10) . . . . ?
C1 C6 C7 C8 11.1(15) . . . . ?
C6 C7 C8 C9 -6.5(16) . . . . ?
C22 O2 C9 C10 104.8(10) . . . . ?
C22 O2 C9 C8 -68.7(12) . . . . ?
C7 C8 C9 O2 176.6(9) . . . . ?
C7 C8 C9 C10 3.1(16) . . . . ?
O2 C9 C10 C1 -178.2(8) . . . . ?
C8 C9 C10 C1 -4.7(15) . . . . ?
O2 C9 C10 C26 12.2(14) . . . . ?
C8 C9 C10 C26 -174.3(9) . . . . ?
C2 C1 C10 C9 -179.7(10) . . . . ?
C6 C1 C10 C9 9.8(14) . . . . ?
C2 C1 C10 C26 -10.7(15) . . . . ?
C6 C1 C10 C26 178.8(9) . . . . ?
C4 O1 C11 C12 -176.7(9) . . . . ?
O1 C11 C12 C13 169.5(9) . . . . ?
C11 C12 C13 C14 63.5(13) . . . . ?
C4 C5 C15 C16 -129.4(10) . . . . ?
C6 C5 C15 C16 38.8(14) . . . . ?
C5 C15 C16 C21 -146.7(10) . . . . ?
C5 C15 C16 C17 30.8(15) . . . . ?
C21 C16 C17 C33 -171.3(10) . . . . ?
C15 C16 C17 C33 11.2(17) . . . . ?
C21 C16 C17 C18 9.1(15) . . . . ?
C15 C16 C17 C18 -168.4(9) . . . . ?
C33 C17 C18 C19 172.6(10) . . . . ?
C16 C17 C18 C19 -7.7(15) . . . . ?
C33 C17 C18 C36 -8.1(15) . . . . ?
C16 C17 C18 C36 171.5(10) . . . . ?
C36 C18 C19 C20 -178.3(10) . . . . ?
C17 C18 C19 C20 0.9(15) . . . . ?
C18 C19 C20 C21 4.6(17) . . . . ?
C37 O3 C21 C16 171.3(9) . . . . ?
C37 O3 C21 C20 -9.3(15) . . . . ?
C17 C16 C21 O3 175.7(10) . . . . ?
C15 C16 C21 O3 -6.6(14) . . . . ?
C17 C16 C21 C20 -3.7(16) . . . . ?
C15 C16 C21 C20 174.0(9) . . . . ?
C19 C20 C21 O3 177.4(10) . . . . ?
C19 C20 C21 C16 -3.2(17) . . . . ?
C9 O2 C22 C23 170.5(8) . . . . ?
O2 C22 C23 C24 -68.5(12) . . . . ?
C22 C23 C24 C25 73.3(13) . . . . ?
C9 C10 C26 C27 -68.3(13) . . . . ?
C1 C10 C26 C27 122.4(10) . . . . ?
C10 C26 C27 C28 111.3(11) . . . . ?
C10 C26 C27 C32 -70.2(11) . . . . ?
C32 C27 C28 C29 2.5(13) . . . . ?
C26 C27 C28 C29 -179.0(8) . . . . ?
C32 C27 C28 C41 -175.1(8) . . . . ?
C26 C27 C28 C41 3.4(13) . . . . ?
C27 C28 C29 C44 179.7(8) . . . . ?
C41 C28 C29 C44 -2.6(12) . . . . ?
C27 C28 C29 C30 -3.2(12) . . . . ?
C41 C28 C29 C30 174.5(7) . . . . ?
C44 C29 C30 C31 177.2(8) . . . . ?
C28 C29 C30 C31 -0.1(11) . . . . ?
C29 C30 C31 C32 4.4(14) . . . . ?
C30 C31 C32 O4 178.8(9) . . . . ?
C30 C31 C32 C27 -5.1(13) . . . . ?
C45 O4 C32 C31 5.4(13) . . . . ?
C45 O4 C32 C27 -170.8(8) . . . . ?
C28 C27 C32 C31 1.5(11) . . . . ?
C26 C27 C32 C31 -177.1(8) . . . . ?
C28 C27 C32 O4 178.3(7) . . . . ?
C26 C27 C32 O4 -0.4(11) . . . . ?
C18 C17 C33 C34 6.7(16) . . . . ?
C16 C17 C33 C34 -172.9(11) . . . . ?
C17 C33 C34 C35 -1.3(17) . . . . ?
C49 O5 C35 C36 131.4(12) . . . . ?
C49 O5 C35 C34 -51.2(16) . . . . ?
C33 C34 C35 C36 -2.8(17) . . . . ?
C33 C34 C35 O5 179.8(10) . . . . ?
O5 C35 C36 C18 178.7(9) . . . . ?
C34 C35 C36 C18 1.3(16) . . . . ?
O5 C35 C36 C53 2.4(15) . . . . ?
C34 C35 C36 C53 -175.1(9) . . . . ?
C19 C18 C36 C35 -176.6(10) . . . . ?
C17 C18 C36 C35 4.2(15) . . . . ?
C19 C18 C36 C53 -0.4(16) . . . . ?
C17 C18 C36 C53 -179.7(9) . . . . ?
C21 O3 C37 C38 174.1(9) . . . . ?
O3 C37 C38 C39 64.6(13) . . . . ?
C37 C38 C39 C40 174.9(10) . . . . ?
C27 C28 C41 C42 178.6(8) . . . . ?
C29 C28 C41 C42 0.8(11) . . . . ?
C28 C41 C42 C43 -0.7(13) . . . . ?
C41 C42 C43 O6 -179.2(8) . . . . ?
C41 C42 C43 C44 2.0(13) . . . . ?
C60 O6 C43 C42 15.4(12) . . . . ?
C60 O6 C43 C44 -165.8(8) . . . . ?
C28 C29 C44 C43 3.9(13) . . . . ?
C30 C29 C44 C43 -173.0(7) . . . . ?
C28 C29 C44 C64 -177.5(8) . . . . ?
C30 C29 C44 C64 5.6(13) . . . . ?
C42 C43 C44 C29 -3.4(11) . . . . ?
O6 C43 C44 C29 177.7(7) . . . . ?
C42 C43 C44 C64 177.9(8) . . . . ?
O6 C43 C44 C64 -1.0(11) . . . . ?
C32 O4 C45 C46 -179.9(7) . . . . ?
O4 C45 C46 C47 175.4(8) . . . . ?
C45 C46 C47 C48 -177.6(8) . . . . ?
C35 O5 C49 C50 -177.4(11) . . . . ?
O5 C49 C50 C51 -59.7(16) . . . . ?
C49 C50 C51 C52 178.6(10) . . . . ?
C35 C36 C53 C54 -67.9(13) . . . . ?
C18 C36 C53 C54 115.9(11) . . . . ?
C36 C53 C54 C55 118.2(10) . . . . ?
C36 C53 C54 C59 -65.9(12) . . . . ?
C59 C54 C55 C56 4.1(13) . . . . ?
C53 C54 C55 C56 180.0(8) . . . . ?
C59 C54 C55 C71 -175.2(8) . . . . ?
C53 C54 C55 C71 0.8(14) . . . . ?
C54 C55 C56 C74 179.6(8) . . . . ?
C71 C55 C56 C74 -1.1(13) . . . . ?
C54 C55 C56 C57 -5.0(13) . . . . ?
C71 C55 C56 C57 174.3(8) . . . . ?
C55 C56 C57 C58 2.6(13) . . . . ?
C74 C56 C57 C58 178.1(8) . . . . ?
C56 C57 C58 C59 0.8(14) . . . . ?
C75 O7 C59 C58 -0.8(13) . . . . ?
C75 O7 C59 C54 -178.4(7) . . . . ?
C57 C58 C59 O7 -179.3(9) . . . . ?
C57 C58 C59 C54 -1.8(14) . . . . ?
C55 C54 C59 O7 177.3(7) . . . . ?
C53 C54 C59 O7 1.1(11) . . . . ?
C55 C54 C59 C58 -0.5(12) . . . . ?
C53 C54 C59 C58 -176.7(8) . . . . ?
C43 O6 C60 C61 170.7(7) . . . . ?
O6 C60 C61 C62 -67.5(11) . . . . ?
C60 C61 C62 C63 -179.8(9) . . . . ?
C29 C44 C64 C65 59.9(13) . . . . ?
C43 C44 C64 C65 -121.5(10) . . . . ?
C44 C64 C65 C70 -118.5(11) . . . . ?
C44 C64 C65 C66 62.7(13) . . . . ?
C70 C65 C66 C79 -172.2(10) . . . . ?
C64 C65 C66 C79 6.6(16) . . . . ?
C70 C65 C66 C67 4.3(15) . . . . ?
C64 C65 C66 C67 -176.9(10) . . . . ?
C79 C66 C67 C68 174.5(10) . . . . ?
C65 C66 C67 C68 -2.1(15) . . . . ?
C79 C66 C67 C82 -3.3(15) . . . . ?
C65 C66 C67 C82 -179.9(9) . . . . ?
C66 C67 C68 C69 -1.3(16) . . . . ?
C82 C67 C68 C69 176.5(10) . . . . ?
C67 C68 C69 C70 2.5(17) . . . . ?
C66 C65 C70 O8 176.7(9) . . . . ?
C64 C65 C70 O8 -2.1(15) . . . . ?
C66 C65 C70 C69 -3.2(16) . . . . ?
C64 C65 C70 C69 178.0(10) . . . . ?
C83 O8 C70 C65 177.6(10) . . . . ?
C83 O8 C70 C69 -2.5(15) . . . . ?
C68 C69 C70 C65 -0.2(17) . . . . ?
C68 C69 C70 O8 179.9(10) . . . . ?
C56 C55 C71 C72 -0.7(13) . . . . ?
C54 C55 C71 C72 178.6(9) . . . . ?
C55 C71 C72 C73 -0.1(14) . . . . ?
C87 O9 C73 C72 11.0(13) . . . . ?
C87 O9 C73 C74 -170.8(8) . . . . ?
C71 C72 C73 O9 -179.2(9) . . . . ?
C71 C72 C73 C74 2.7(14) . . . . ?
O9 C73 C74 C56 177.5(8) . . . . ?
C72 C73 C74 C56 -4.3(13) . . . . ?
O9 C73 C74 C91 -3.0(12) . . . . ?
C72 C73 C74 C91 175.3(8) . . . . ?
C55 C56 C74 C73 3.6(13) . . . . ?
C57 C56 C74 C73 -171.5(8) . . . . ?
C55 C56 C74 C91 -176.0(8) . . . . ?
C57 C56 C74 C91 8.9(13) . . . . ?
C59 O7 C75 C76 -179.9(8) . . . . ?
O7 C75 C76 C77 177.7(8) . . . . ?
C75 C76 C77 C78 -178.3(8) . . . . ?
C67 C66 C79 C80 -1.3(16) . . . . ?
C65 C66 C79 C80 175.1(10) . . . . ?
C66 C79 C80 C81 2.5(16) . . . . ?
C92 O10 C81 C82 176.3(10) . . . . ?
C92 O10 C81 C80 -2.2(15) . . . . ?
C79 C80 C81 C82 1.2(16) . . . . ?
C79 C80 C81 O10 179.8(10) . . . . ?
O10 C81 C82 C67 175.5(9) . . . . ?
C80 C81 C82 C67 -5.9(16) . . . . ?
O10 C81 C82 C91 -4.2(15) . . . . ?
C80 C81 C82 C91 174.3(10) . . . . ?
C68 C67 C82 C81 -170.8(10) . . . . ?
C66 C67 C82 C81 7.0(15) . . . . ?
C68 C67 C82 C91 9.0(15) . . . . ?
C66 C67 C82 C91 -173.3(9) . . . . ?
C70 O8 C83 C84 173.3(9) . . . . ?
O8 C83 C84 C85 -74.4(11) . . . . ?
C83 C84 C85 C86 -76.9(11) . . . . ?
C73 O9 C87 C88 162.0(8) . . . . ?
O9 C87 C88 C89 -65.6(11) . . . . ?
C87 C88 C89 C90 -54.4(13) . . . . ?
C73 C74 C91 C82 -119.8(10) . . . . ?
C56 C74 C91 C82 59.8(12) . . . . ?
C81 C82 C91 C74 -119.1(11) . . . . ?
C67 C82 C91 C74 61.1(13) . . . . ?
C81 O10 C92 C93 173.8(9) . . . . ?
O10 C92 C93 C94 -67.0(12) . . . . ?
C92 C93 C94 C95 -69.1(13) . . . . ?

_refine_diff_density_max         0.718
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.110



####################################################################### 
# 
# 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_PR5ibut
_database_code_depnum_ccdc_archive 'CCDC 2308578'
loop_
_audit_author_name
_audit_author_address
'Silvano Geremia'
;University of Trieste
Italy
;
_audit_update_record             
;
2023-11-16 deposited with the CCDC.	2024-02-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C95 H120 O10'
_chemical_formula_sum            'C95 H120 O10'
_chemical_formula_weight         1421.90

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 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   18.947(12)
_cell_length_b                   35.283(4)
_cell_length_c                   12.8880(19)
_cell_angle_alpha                90
_cell_angle_beta                 108.26(2)
_cell_angle_gamma                90
_cell_volume                     8182(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    27.795
_cell_measurement_theta_min      1.137
_cell_measurement_theta_max      23.573

_exptl_crystal_description       prism
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_F_000             3080
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.070
_shelx_estimated_absorpt_T_min   0.993
_shelx_estimated_absorpt_T_max   0.999
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.700
_diffrn_radiation_type           synchrotron
_diffrn_source                   ?
_diffrn_measurement_device_type  'Dectris Pilatus 2M'
_diffrn_measurement_method       'Rotating Crystal'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            65511
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_av_R_equivalents  0.0847
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.137
_diffrn_reflns_theta_max         27.795
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10142
_reflns_number_gt                6181
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0786P)²+7.2357P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00141(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         10142
_refine_ls_number_parameters     552
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1084
_refine_ls_R_factor_gt           0.0590
_refine_ls_wR_factor_ref         0.1733
_refine_ls_wR_factor_gt          0.1429
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_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 0.39009(8) 0.45310(4) 0.95783(11) 0.0311(3) Uani 1 1 d . . . . .
C1 C 0.41039(11) 0.44674(5) 0.78741(15) 0.0273(4) Uani 1 1 d . . . . .
O2 O 0.24626(8) 0.44422(4) 0.51005(11) 0.0324(3) Uani 1 1 d . . . . .
C2 C 0.53954(11) 0.44687(5) 0.77579(15) 0.0265(4) Uani 1 1 d . . . . .
O3 O 0.32207(10) 0.26933(4) 0.89566(13) 0.0446(4) Uani 1 1 d . . . . .
C3 C 0.56579(11) 0.44905(5) 0.89180(15) 0.0285(4) Uani 1 1 d . . . . .
H3 H 0.617784 0.448866 0.928607 0.034 Uiso 1 1 calc R U . . .
O4 O 0.33898(8) 0.28738(4) 0.53715(12) 0.0353(3) Uani 1 1 d . . . . .
C4 C 0.51768(11) 0.45140(5) 0.95120(16) 0.0296(4) Uani 1 1 d . . . . .
H4 H 0.536780 0.453864 1.028387 0.036 Uiso 1 1 calc R U . . .
O5 O 0.41449(10) 0.10174(5) 0.87475(14) 0.0492(4) Uani 1 1 d . . . . .
C5 C 0.43985(11) 0.45022(5) 0.89993(16) 0.0284(4) Uani 1 1 d . . . . .
C6 C 0.32636(11) 0.44509(5) 0.73305(16) 0.0283(4) Uani 1 1 d . . . . .
H6A H 0.311952 0.466395 0.680658 0.034 Uiso 1 1 calc R U . . .
H6B H 0.302356 0.449425 0.790086 0.034 Uiso 1 1 calc R U . . .
C7 C 0.29433(11) 0.40870(6) 0.67239(16) 0.0286(4) Uani 1 1 d . . . . .
C8 C 0.30157(11) 0.37323(6) 0.72883(16) 0.0292(4) Uani 1 1 d . . . . .
C9 C 0.27406(11) 0.33888(6) 0.67195(16) 0.0298(4) Uani 1 1 d . . . . .
C10 C 0.23436(11) 0.34196(6) 0.55887(17) 0.0315(4) Uani 1 1 d . . . . .
H10 H 0.214265 0.319726 0.518920 0.038 Uiso 1 1 calc R U . . .
C11 C 0.22431(11) 0.37596(6) 0.50610(17) 0.0314(4) Uani 1 1 d . . . . .
H11 H 0.196380 0.377136 0.430765 0.038 Uiso 1 1 calc R U . . .
C12 C 0.25500(11) 0.40947(6) 0.56223(16) 0.0295(4) Uani 1 1 d . . . . .
C13 C 0.41779(12) 0.44983(6) 1.07447(16) 0.0303(4) Uani 1 1 d . . . . .
H13A H 0.451793 0.471159 1.105585 0.036 Uiso 1 1 calc R U . . .
H13B H 0.445754 0.425845 1.095267 0.036 Uiso 1 1 calc R U . . .
C14 C 0.35246(12) 0.45045(6) 1.11855(16) 0.0309(4) Uani 1 1 d . . . . .
H14 H 0.323736 0.474298 1.093045 0.037 Uiso 1 1 calc R U . . .
C15 C 0.38236(13) 0.45132(6) 1.24315(17) 0.0364(5) Uani 1 1 d . . . . .
H15A H 0.340721 0.452378 1.272891 0.055 Uiso 1 1 calc R U . . .
H15B H 0.413858 0.473729 1.266874 0.055 Uiso 1 1 calc R U . . .
H15C H 0.411707 0.428406 1.269670 0.055 Uiso 1 1 calc R U . . .
C16 C 0.33440(12) 0.37104(6) 0.84389(16) 0.0313(4) Uani 1 1 d . . . . .
H16 H 0.352576 0.393504 0.883996 0.038 Uiso 1 1 calc R U . . .
C17 C 0.34047(12) 0.33736(6) 0.89832(17) 0.0345(5) Uani 1 1 d . . . . .
H17 H 0.360356 0.336878 0.975752 0.041 Uiso 1 1 calc R U . . .
C18 C 0.31747(12) 0.30341(6) 0.84049(17) 0.0335(4) Uani 1 1 d . . . . .
C19 C 0.28592(11) 0.30324(6) 0.72875(17) 0.0317(4) Uani 1 1 d . . . . .
C20 C 0.20980(12) 0.44514(6) 0.39445(16) 0.0323(4) Uani 1 1 d . . . . .
H20A H 0.158385 0.435459 0.377515 0.039 Uiso 1 1 calc R U . . .
H20B H 0.236745 0.428896 0.356787 0.039 Uiso 1 1 calc R U . . .
C21 C 0.20864(12) 0.48579(6) 0.35561(17) 0.0342(5) Uani 1 1 d . . . . .
H21 H 0.260892 0.495402 0.377138 0.041 Uiso 1 1 calc R U . . .
C22 C 0.16377(15) 0.51127(7) 0.4068(2) 0.0444(6) Uani 1 1 d . . . . .
H22A H 0.166284 0.537479 0.383018 0.067 Uiso 1 1 calc R U . . .
H22B H 0.184274 0.509872 0.486575 0.067 Uiso 1 1 calc R U . . .
H22C H 0.111862 0.502860 0.383712 0.067 Uiso 1 1 calc R U . . .
C23 C 0.30009(14) 0.41689(7) 1.0791(2) 0.0429(5) Uani 1 1 d . . . . .
H23A H 0.280742 0.417136 0.999114 0.064 Uiso 1 1 calc R U . . .
H23B H 0.258689 0.418764 1.109166 0.064 Uiso 1 1 calc R U . . .
H23C H 0.327222 0.393212 1.103706 0.064 Uiso 1 1 calc R U . . .
C25 C 0.37620(17) 0.23016(8) 1.0524(2) 0.0556(7) Uani 1 1 d . . . . .
H25^a H 0.334824 0.211819 1.020527 0.067 Uiso 1 1 calc R U . A 1
C24^a C 0.3887(2) 0.25646(11) 0.9596(3) 0.0418(8) Uani 0.65 1 d . . P B 1
H24A^a H 0.421121 0.278081 0.993070 0.050 Uiso 0.65 1 calc R U P B 1
H24B^a H 0.413226 0.241835 0.914999 0.050 Uiso 0.65 1 calc R U P B 1
C26^a C 0.3599(3) 0.25391(16) 1.1363(4) 0.0690(14) Uani 0.65 1 d . . P B 1
H26A^a H 0.316756 0.270015 1.101762 0.103 Uiso 0.65 1 calc R U P B 1
H26B^a H 0.403008 0.269869 1.171812 0.103 Uiso 0.65 1 calc R U P B 1
H26C^a H 0.349002 0.237615 1.190946 0.103 Uiso 0.65 1 calc R U P B 1
C35^a C 0.4521(3) 0.20870(15) 1.0984(4) 0.0549(11) Uani 0.65 1 d . . P B 1
H35A^a H 0.462762 0.194897 1.039077 0.082 Uiso 0.65 1 calc R U P B 1
H35B^a H 0.449117 0.190765 1.154971 0.082 Uiso 0.65 1 calc R U P B 1
H35C^a H 0.491885 0.227045 1.130081 0.082 Uiso 0.65 1 calc R U P B 1
C24^b C 0.3491(5) 0.26946(17) 1.0139(5) 0.050(2) Uani 0.35 1 d . . P B 2
H24C^b H 0.308716 0.276908 1.043255 0.060 Uiso 0.35 1 calc R U P B 2
H24D^b H 0.390245 0.287913 1.040080 0.060 Uiso 0.35 1 calc R U P B 2
C26^b C 0.3748(5) 0.2295(3) 1.1805(7) 0.061(2) Uani 0.35 1 d . . P B 2
H26D^b H 0.323212 0.230345 1.180998 0.091 Uiso 0.35 1 calc R U P B 2
H26E^b H 0.401730 0.251635 1.219584 0.091 Uiso 0.35 1 calc R U P B 2
H26F^b H 0.398638 0.206309 1.216490 0.091 Uiso 0.35 1 calc R U P B 2
C35^b C 0.4333(4) 0.2150(3) 1.0418(8) 0.059(3) Uani 0.35 1 d . . P B 2
H35D^b H 0.431013 0.215749 0.964822 0.071 Uiso 0.35 1 calc R U P B 2
H35E^b H 0.436256 0.188627 1.066493 0.071 Uiso 0.35 1 calc R U P B 2
H35F^b H 0.477386 0.228842 1.085899 0.071 Uiso 0.35 1 calc R U P B 2
C27 C 0.26259(12) 0.26536(6) 0.67095(18) 0.0334(4) Uani 1 1 d . . . . .
H27A H 0.235718 0.250627 0.712110 0.040 Uiso 1 1 calc R U . . .
H27B H 0.227325 0.270351 0.597348 0.040 Uiso 1 1 calc R U . . .
C28 C 0.32604(12) 0.24115(6) 0.65855(17) 0.0314(4) Uani 1 1 d . . . . .
C29 C 0.34648(12) 0.20527(6) 0.71129(17) 0.0323(4) Uani 1 1 d . . . . .
C30 C 0.40614(12) 0.18362(6) 0.69418(16) 0.0314(4) Uani 1 1 d . . . . .
C31 C 0.43958(12) 0.19761(6) 0.61813(16) 0.0336(4) Uani 1 1 d . . . . .
H31 H 0.477162 0.183010 0.602519 0.040 Uiso 1 1 calc R U . . .
C32 C 0.41931(12) 0.23159(6) 0.56638(17) 0.0336(4) Uani 1 1 d . . . . .
H32 H 0.442878 0.240389 0.515831 0.040 Uiso 1 1 calc R U . . .
C33 C 0.36333(12) 0.25358(6) 0.58815(17) 0.0319(4) Uani 1 1 d . . . . .
C34 C 0.17662(14) 0.48654(7) 0.23110(18) 0.0413(5) Uani 1 1 d . . . . .
H34A H 0.207015 0.470568 0.199629 0.062 Uiso 1 1 calc R U . . .
H34B H 0.176762 0.512630 0.205057 0.062 Uiso 1 1 calc R U . . .
H34C H 0.125535 0.476917 0.208749 0.062 Uiso 1 1 calc R U . . .
C36 C 0.30879(12) 0.18910(6) 0.78031(18) 0.0355(5) Uani 1 1 d . . . . .
H36 H 0.267671 0.202136 0.790762 0.043 Uiso 1 1 calc R U . . .
C37 C 0.33040(13) 0.15535(6) 0.83169(19) 0.0385(5) Uani 1 1 d . . . . .
H37 H 0.303160 0.144788 0.875273 0.046 Uiso 1 1 calc R U . . .
C38 C 0.39294(13) 0.13586(6) 0.82091(18) 0.0363(5) Uani 1 1 d . . . . .
C39 C 0.43150(12) 0.14944(6) 0.75461(17) 0.0327(4) Uani 1 1 d . . . . .
C40 C 0.37089(13) 0.30298(6) 0.45973(17) 0.0367(5) Uani 1 1 d . . . . .
H40A H 0.334926 0.320949 0.412190 0.044 Uiso 1 1 calc R U . . .
H40B H 0.378752 0.282226 0.412832 0.044 Uiso 1 1 calc R U . . .
C41 C 0.44432(14) 0.32349(7) 0.5100(2) 0.0435(5) Uani 1 1 d . . . . .
H41 H 0.483871 0.304178 0.541555 0.052 Uiso 1 1 calc R U . . .
C42 C 0.46322(17) 0.34447(9) 0.4192(3) 0.0642(8) Uani 1 1 d . . . . .
H42A H 0.466689 0.326337 0.363406 0.096 Uiso 1 1 calc R U . . .
H42B H 0.510916 0.357530 0.449462 0.096 Uiso 1 1 calc R U . . .
H42C H 0.424234 0.363069 0.386196 0.096 Uiso 1 1 calc R U . . .
C44 C 0.500000 0.12784(8) 0.750000 0.0376(7) Uani 1 2 d S T P . .
H44A H 0.484363 0.111136 0.685072 0.045 Uiso 0.5 1 calc R U P . .
H44B H 0.515637 0.111136 0.814928 0.045 Uiso 0.5 1 calc R U P . .
C45 C 0.44068(16) 0.35002(8) 0.6002(3) 0.0607(8) Uani 1 1 d . . . . .
H45A H 0.400490 0.368369 0.571241 0.091 Uiso 1 1 calc R U . . .
H45B H 0.488045 0.363496 0.628891 0.091 Uiso 1 1 calc R U . . .
H45C H 0.431128 0.335384 0.659075 0.091 Uiso 1 1 calc R U . . .
C43^a C 0.4385(10) 0.1039(7) 0.993(2) 0.067(5) Uani 0.5 1 d . . P C 1
H43A^a H 0.422224 0.128250 1.015741 0.080 Uiso 0.5 1 calc R U P C 1
H43B^a H 0.415169 0.083104 1.022252 0.080 Uiso 0.5 1 calc R U P C 1
C46^a C 0.5178(5) 0.1008(2) 1.0360(5) 0.0549(17) Uani 0.5 1 d . . P C 1
H46^a H 0.540545 0.121639 1.004514 0.066 Uiso 0.5 1 calc R U P C 1
C47^a C 0.5476(3) 0.06383(16) 1.0123(5) 0.0507(14) Uani 0.5 1 d . . P C 1
H47A^a H 0.523362 0.057027 0.935635 0.076 Uiso 0.5 1 calc R U P C 1
H47B^a H 0.537581 0.044165 1.059595 0.076 Uiso 0.5 1 calc R U P C 1
H47C^a H 0.601290 0.065974 1.026151 0.076 Uiso 0.5 1 calc R U P C 1
C48^a C 0.5407(9) 0.1062(4) 1.1631(6) 0.169(8) Uani 0.5 1 d . . P C 1
H48A^a H 0.519804 0.130045 1.179687 0.253 Uiso 0.5 1 calc R U P C 1
H48B^a H 0.595002 0.107046 1.193516 0.253 Uiso 0.5 1 calc R U P C 1
H48C^a H 0.521594 0.085030 1.195515 0.253 Uiso 0.5 1 calc R U P C 1
C43^b C 0.4186(11) 0.0973(6) 0.983(2) 0.047(3) Uani 0.5 1 d . . P C 2
H43A^b H 0.374263 0.082985 0.986076 0.057 Uiso 0.5 1 calc R U P C 2
H43B^b H 0.416247 0.122683 1.014706 0.057 Uiso 0.5 1 calc R U P C 2
C46^b C 0.4861(4) 0.0775(3) 1.0540(6) 0.076(2) Uani 0.5 1 d . . P C 2
H46A^b H 0.474673 0.068640 1.120699 0.091 Uiso 0.5 1 calc R U P C 2
C47^b C 0.5095(5) 0.0432(2) 1.0030(7) 0.090(3) Uani 0.5 1 d . . P C 2
H47D^b H 0.466973 0.026181 0.974639 0.135 Uiso 0.5 1 calc R U P C 2
H47E^b H 0.549382 0.029888 1.058206 0.135 Uiso 0.5 1 calc R U P C 2
H47F^b H 0.527533 0.051289 0.942994 0.135 Uiso 0.5 1 calc R U P C 2
C48^b C 0.5516(5) 0.1053(3) 1.0919(12) 0.100(4) Uani 0.5 1 d . . P C 2
H48A^b H 0.563455 0.115094 1.028124 0.150 Uiso 0.5 1 calc R U P C 2
H48B^b H 0.595035 0.092136 1.140268 0.150 Uiso 0.5 1 calc R U P C 2
H48C^b H 0.538086 0.126397 1.131357 0.150 Uiso 0.5 1 calc R U P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C5 1.377(2) . ?
O1 C13 1.433(2) . ?
C1 C5 1.386(3) . ?
C1 C2_$1 1.431(3) 2_656 ?
C1 C6 1.526(3) . ?
O2 C12 1.383(2) . ?
O2 C20 1.433(2) . ?
C2 C3 1.422(3) . ?
C2 C2_$1 1.436(4) 2_656 ?
O3 C24^a 1.351(4) . ?
O3 C18 1.386(2) . ?
O3 C24^b 1.447(6) . ?
C3 C4 1.364(3) . ?
C3 H3 0.9500 . ?
O4 C33 1.370(2) . ?
O4 C40 1.429(3) . ?
C4 C5 1.415(3) . ?
C4 H4 0.9500 . ?
O5 C38 1.385(3) . ?
O5 C43^b 1.39(3) . ?
O5 C43^a 1.45(2) . ?
C6 C7 1.526(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C12 1.382(3) . ?
C7 C8 1.433(3) . ?
C8 C16 1.419(3) . ?
C8 C9 1.428(3) . ?
C9 C10 1.419(3) . ?
C9 C19 1.437(3) . ?
C10 C11 1.363(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.413(3) . ?
C11 H11 0.9500 . ?
C13 C14 1.515(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C23 1.526(3) . ?
C14 C15 1.527(3) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.366(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.406(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.375(3) . ?
C19 C27 1.526(3) . ?
C20 C21 1.517(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.522(3) . ?
C21 C34 1.528(3) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C25 C35^b 1.252(10) . ?
C25 C26^a 1.475(5) . ?
C25 C24^b 1.508(7) . ?
C25 C35^a 1.568(6) . ?
C25 C24^a 1.589(4) . ?
C25 C26^b 1.659(9) . ?
C25 H25^a 1.0000 . ?
C24^a H24A^a 0.9900 . ?
C24^a H24B^a 0.9900 . ?
C26^a H26A^a 0.9800 . ?
C26^a H26B^a 0.9800 . ?
C26^a H26C^a 0.9800 . ?
C35^a H35A^a 0.9800 . ?
C35^a H35B^a 0.9800 . ?
C35^a H35C^a 0.9800 . ?
C24^b H24C^b 0.9900 . ?
C24^b H24D^b 0.9900 . ?
C26^b H26D^b 0.9800 . ?
C26^b H26E^b 0.9800 . ?
C26^b H26F^b 0.9800 . ?
C35^b H35D^b 0.9800 . ?
C35^b H35E^b 0.9800 . ?
C35^b H35F^b 0.9800 . ?
C27 C28 1.523(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C33 1.384(3) . ?
C28 C29 1.432(3) . ?
C29 C36 1.423(3) . ?
C29 C30 1.437(3) . ?
C30 C31 1.412(3) . ?
C30 C39 1.434(3) . ?
C31 C32 1.367(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.412(3) . ?
C32 H32 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C36 C37 1.362(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.414(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.373(3) . ?
C39 C44 1.522(3) . ?
C40 C41 1.521(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C45 1.511(4) . ?
C41 C42 1.519(4) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C43^a C46^a 1.43(2) . ?
C43^a H43A^a 0.9900 . ?
C43^a H43B^a 0.9900 . ?
C46^a C47^a 1.491(10) . ?
C46^a C48^a 1.569(9) . ?
C46^a H46^a 1.0000 . ?
C47^a H47A^a 0.9800 . ?
C47^a H47B^a 0.9800 . ?
C47^a H47C^a 0.9800 . ?
C48^a H48A^a 0.9800 . ?
C48^a H48B^a 0.9800 . ?
C48^a H48C^a 0.9800 . ?
C43^b C46^b 1.49(3) . ?
C43^b H43A^b 0.9900 . ?
C43^b H43B^b 0.9900 . ?
C46^b C47^b 1.509(10) . ?
C46^b C48^b 1.537(12) . ?
C46^b H46A^b 1.0000 . ?
C47^b H47D^b 0.9800 . ?
C47^b H47E^b 0.9800 . ?
C47^b H47F^b 0.9800 . ?
C48^b H48A^b 0.9800 . ?
C48^b H48B^b 0.9800 . ?
C48^b H48C^b 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 O1 C13 118.33(15) . . ?
C5 C1 C2_$1 118.27(18) . 2_656 ?
C5 C1 C6 120.24(17) . . ?
C2 C1 C6 121.40(17) 2_656 . ?
C12 O2 C20 118.10(15) . . ?
C3 C2 C1_$1 121.51(17) . 2_656 ?
C3 C2 C2_$1 117.2(2) . 2_656 ?
C1 C2 C2_$1 121.2(2) 2_656 2_656 ?
C24^a O3 C18 120.1(2) . . ?
C18 O3 C24^b 118.8(3) . . ?
C4 C3 C2 121.20(18) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C33 O4 C40 121.18(17) . . ?
C3 C4 C5 121.20(18) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C38 O5 C43^b 121.3(10) . . ?
C38 O5 C43^a 115.3(10) . . ?
O1 C5 C1 116.97(18) . . ?
O1 C5 C4 122.34(17) . . ?
C1 C5 C4 120.67(18) . . ?
C1 C6 C7 117.21(16) . . ?
C1 C6 H6A 108.0 . . ?
C7 C6 H6A 108.0 . . ?
C1 C6 H6B 108.0 . . ?
C7 C6 H6B 108.0 . . ?
H6A C6 H6B 107.2 . . ?
C12 C7 C8 118.28(18) . . ?
C12 C7 C6 120.65(17) . . ?
C8 C7 C6 121.02(17) . . ?
C16 C8 C9 117.40(18) . . ?
C16 C8 C7 121.27(18) . . ?
C9 C8 C7 121.30(18) . . ?
C10 C9 C8 116.93(18) . . ?
C10 C9 C19 122.55(18) . . ?
C8 C9 C19 120.51(18) . . ?
C11 C10 C9 121.74(18) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C10 C11 C12 120.70(19) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C7 C12 O2 117.43(17) . . ?
C7 C12 C11 120.85(18) . . ?
O2 C12 C11 121.71(17) . . ?
O1 C13 C14 108.57(16) . . ?
O1 C13 H13A 110.0 . . ?
C14 C13 H13A 110.0 . . ?
O1 C13 H13B 110.0 . . ?
C14 C13 H13B 110.0 . . ?
H13A C13 H13B 108.4 . . ?
C13 C14 C23 112.71(17) . . ?
C13 C14 C15 108.49(17) . . ?
C23 C14 C15 110.74(18) . . ?
C13 C14 H14 108.3 . . ?
C23 C14 H14 108.3 . . ?
C15 C14 H14 108.3 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C8 121.51(19) . . ?
C17 C16 H16 119.2 . . ?
C8 C16 H16 119.2 . . ?
C16 C17 C18 120.44(19) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C19 C18 O3 118.06(18) . . ?
C19 C18 C17 121.31(19) . . ?
O3 C18 C17 120.53(18) . . ?
C18 C19 C9 118.48(18) . . ?
C18 C19 C27 118.63(18) . . ?
C9 C19 C27 122.85(18) . . ?
O2 C20 C21 108.48(16) . . ?
O2 C20 H20A 110.0 . . ?
C21 C20 H20A 110.0 . . ?
O2 C20 H20B 110.0 . . ?
C21 C20 H20B 110.0 . . ?
H20A C20 H20B 108.4 . . ?
C20 C21 C22 111.57(18) . . ?
C20 C21 C34 108.85(17) . . ?
C22 C21 C34 110.67(19) . . ?
C20 C21 H21 108.6 . . ?
C22 C21 H21 108.6 . . ?
C34 C21 H21 108.6 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C14 C23 H23A 109.5 . . ?
C14 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C14 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C35^b C25 C24^b 125.0(6) . . ?
C26^a C25 C35^a 112.0(3) . . ?
C26^a C25 C24^a 109.6(3) . . ?
C35^a C25 C24^a 103.4(3) . . ?
C35^b C25 C26^b 112.7(5) . . ?
C24^b C25 C26^b 103.3(4) . . ?
C26^a C25 H25^a 110.6 . . ?
C35^a C25 H25^a 110.6 . . ?
C24^a C25 H25^a 110.6 . . ?
O3 C24^a C25 108.9(3) . . ?
O3 C24^a H24A^a 109.9 . . ?
C25 C24^a H24A^a 109.9 . . ?
O3 C24^a H24B^a 109.9 . . ?
C25 C24^a H24B^a 109.9 . . ?
H24A^a C24^a H24B^a 108.3 . . ?
C25 C26^a H26A^a 109.5 . . ?
C25 C26^a H26B^a 109.5 . . ?
H26A^a C26^a H26B^a 109.5 . . ?
C25 C26^a H26C^a 109.5 . . ?
H26A^a C26^a H26C^a 109.5 . . ?
H26B^a C26^a H26C^a 109.5 . . ?
C25 C35^a H35A^a 109.5 . . ?
C25 C35^a H35B^a 109.5 . . ?
H35A^a C35^a H35B^a 109.5 . . ?
C25 C35^a H35C^a 109.5 . . ?
H35A^a C35^a H35C^a 109.5 . . ?
H35B^a C35^a H35C^a 109.5 . . ?
O3 C24^b C25 108.4(4) . . ?
O3 C24^b H24C^b 110.0 . . ?
C25 C24^b H24C^b 110.0 . . ?
O3 C24^b H24D^b 110.0 . . ?
C25 C24^b H24D^b 110.0 . . ?
H24C^b C24^b H24D^b 108.4 . . ?
C25 C26^b H26D^b 109.5 . . ?
C25 C26^b H26E^b 109.5 . . ?
H26D^b C26^b H26E^b 109.5 . . ?
C25 C26^b H26F^b 109.5 . . ?
H26D^b C26^b H26F^b 109.5 . . ?
H26E^b C26^b H26F^b 109.5 . . ?
C25 C35^b H35D^b 109.5 . . ?
C25 C35^b H35E^b 109.5 . . ?
H35D^b C35^b H35E^b 109.5 . . ?
C25 C35^b H35F^b 109.5 . . ?
H35D^b C35^b H35F^b 109.5 . . ?
H35E^b C35^b H35F^b 109.5 . . ?
C28 C27 C19 115.13(17) . . ?
C28 C27 H27A 108.5 . . ?
C19 C27 H27A 108.5 . . ?
C28 C27 H27B 108.5 . . ?
C19 C27 H27B 108.5 . . ?
H27A C27 H27B 107.5 . . ?
C33 C28 C29 118.27(19) . . ?
C33 C28 C27 118.21(18) . . ?
C29 C28 C27 123.43(19) . . ?
C36 C29 C28 122.5(2) . . ?
C36 C29 C30 117.11(19) . . ?
C28 C29 C30 120.38(19) . . ?
C31 C30 C39 121.6(2) . . ?
C31 C30 C29 117.80(18) . . ?
C39 C30 C29 120.61(19) . . ?
C32 C31 C30 121.8(2) . . ?
C32 C31 H31 119.1 . . ?
C30 C31 H31 119.1 . . ?
C31 C32 C33 119.9(2) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
O4 C33 C28 115.21(19) . . ?
O4 C33 C32 122.97(19) . . ?
C28 C33 C32 121.71(19) . . ?
C21 C34 H34A 109.5 . . ?
C21 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C21 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C37 C36 C29 121.4(2) . . ?
C37 C36 H36 119.3 . . ?
C29 C36 H36 119.3 . . ?
C36 C37 C38 120.7(2) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 H37 119.6 . . ?
C39 C38 O5 119.0(2) . . ?
C39 C38 C37 121.1(2) . . ?
O5 C38 C37 119.9(2) . . ?
C38 C39 C30 118.6(2) . . ?
C38 C39 C44 118.42(18) . . ?
C30 C39 C44 122.98(19) . . ?
O4 C40 C41 114.62(18) . . ?
O4 C40 H40A 108.6 . . ?
C41 C40 H40A 108.6 . . ?
O4 C40 H40B 108.6 . . ?
C41 C40 H40B 108.6 . . ?
H40A C40 H40B 107.6 . . ?
C45 C41 C42 111.7(2) . . ?
C45 C41 C40 111.5(2) . . ?
C42 C41 C40 108.0(2) . . ?
C45 C41 H41 108.5 . . ?
C42 C41 H41 108.5 . . ?
C40 C41 H41 108.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C39 C44 C39_$1 119.9(2) . 2_656 ?
C39 C44 H44A 107.3 . . ?
C39 C44 H44A 107.3 2_656 . ?
C39 C44 H44B 107.3 . . ?
C39 C44 H44B 107.3 2_656 . ?
H44A C44 H44B 106.9 . . ?
C41 C45 H45A 109.5 . . ?
C41 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C41 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C46^a C43^a O5 110.5(15) . . ?
C46^a C43^a H43A^a 109.6 . . ?
O5 C43^a H43A^a 109.6 . . ?
C46^a C43^a H43B^a 109.6 . . ?
O5 C43^a H43B^a 109.6 . . ?
H43A^a C43^a H43B^a 108.1 . . ?
C43^a C46^a C47^a 113.8(11) . . ?
C43^a C46^a C48^a 108.1(13) . . ?
C47^a C46^a C48^a 108.8(7) . . ?
C43^a C46^a H46^a 108.7 . . ?
C47^a C46^a H46^a 108.7 . . ?
C48^a C46^a H46^a 108.7 . . ?
C46^a C47^a H47A^a 109.5 . . ?
C46^a C47^a H47B^a 109.5 . . ?
H47A^a C47^a H47B^a 109.5 . . ?
C46^a C47^a H47C^a 109.5 . . ?
H47A^a C47^a H47C^a 109.5 . . ?
H47B^a C47^a H47C^a 109.5 . . ?
C46^a C48^a H48A^a 109.5 . . ?
C46^a C48^a H48B^a 109.5 . . ?
H48A^a C48^a H48B^a 109.5 . . ?
C46^a C48^a H48C^a 109.5 . . ?
H48A^a C48^a H48C^a 109.5 . . ?
H48B^a C48^a H48C^a 109.5 . . ?
O5 C43^b C46^b 115.9(17) . . ?
O5 C43^b H43A^b 108.3 . . ?
C46^b C43^b H43A^b 108.3 . . ?
O5 C43^b H43B^b 108.3 . . ?
C46^b C43^b H43B^b 108.3 . . ?
H43A^b C43^b H43B^b 107.4 . . ?
C43^b C46^b C47^b 115.0(11) . . ?
C43^b C46^b C48^b 110.4(9) . . ?
C47^b C46^b C48^b 109.3(8) . . ?
C43^b C46^b H46A^b 107.3 . . ?
C47^b C46^b H46A^b 107.3 . . ?
C48^b C46^b H46A^b 107.3 . . ?
C46^b C47^b H47D^b 109.5 . . ?
C46^b C47^b H47E^b 109.5 . . ?
H47D^b C47^b H47E^b 109.5 . . ?
C46^b C47^b H47F^b 109.5 . . ?
H47D^b C47^b H47F^b 109.5 . . ?
H47E^b C47^b H47F^b 109.5 . . ?
C46^b C48^b H48A^b 109.5 . . ?
C46^b C48^b H48B^b 109.5 . . ?
H48A^b C48^b H48B^b 109.5 . . ?
C46^b C48^b H48C^b 109.5 . . ?
H48A^b C48^b H48C^b 109.5 . . ?
H48B^b C48^b H48C^b 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 176.11(18) 2_656 . . . ?
C2 C2 C3 C4 -0.6(2) 2_656 . . . ?
C2 C3 C4 C5 2.6(3) . . . . ?
C13 O1 C5 C1 168.89(16) . . . . ?
C13 O1 C5 C4 -12.2(3) . . . . ?
C2 C1 C5 O1 174.90(16) 2_656 . . . ?
C6 C1 C5 O1 -1.7(3) . . . . ?
C2 C1 C5 C4 -4.0(3) 2_656 . . . ?
C6 C1 C5 C4 179.35(17) . . . . ?
C3 C4 C5 O1 -179.02(18) . . . . ?
C3 C4 C5 C1 -0.2(3) . . . . ?
C5 C1 C6 C7 -116.7(2) . . . . ?
C2 C1 C6 C7 66.8(2) 2_656 . . . ?
C1 C6 C7 C12 -120.4(2) . . . . ?
C1 C6 C7 C8 62.2(2) . . . . ?
C12 C7 C8 C16 -173.35(19) . . . . ?
C6 C7 C8 C16 4.1(3) . . . . ?
C12 C7 C8 C9 4.8(3) . . . . ?
C6 C7 C8 C9 -177.77(18) . . . . ?
C16 C8 C9 C10 173.50(18) . . . . ?
C7 C8 C9 C10 -4.7(3) . . . . ?
C16 C8 C9 C19 -5.7(3) . . . . ?
C7 C8 C9 C19 176.09(19) . . . . ?
C8 C9 C10 C11 1.5(3) . . . . ?
C19 C9 C10 C11 -179.3(2) . . . . ?
C9 C10 C11 C12 1.6(3) . . . . ?
C8 C7 C12 O2 177.66(17) . . . . ?
C6 C7 C12 O2 0.2(3) . . . . ?
C8 C7 C12 C11 -1.6(3) . . . . ?
C6 C7 C12 C11 -179.05(18) . . . . ?
C20 O2 C12 C7 176.04(18) . . . . ?
C20 O2 C12 C11 -4.7(3) . . . . ?
C10 C11 C12 C7 -1.6(3) . . . . ?
C10 C11 C12 O2 179.22(19) . . . . ?
C5 O1 C13 C14 -175.11(16) . . . . ?
O1 C13 C14 C23 63.1(2) . . . . ?
O1 C13 C14 C15 -173.92(16) . . . . ?
C9 C8 C16 C17 0.9(3) . . . . ?
C7 C8 C16 C17 179.0(2) . . . . ?
C8 C16 C17 C18 3.2(3) . . . . ?
C24^a O3 C18 C19 123.1(3) . . . . ?
C24^b O3 C18 C19 -174.7(4) . . . . ?
C24^a O3 C18 C17 -60.6(3) . . . . ?
C24^b O3 C18 C17 1.6(5) . . . . ?
C16 C17 C18 C19 -2.4(3) . . . . ?
C16 C17 C18 O3 -178.6(2) . . . . ?
O3 C18 C19 C9 173.83(19) . . . . ?
C17 C18 C19 C9 -2.4(3) . . . . ?
O3 C18 C19 C27 -4.1(3) . . . . ?
C17 C18 C19 C27 179.7(2) . . . . ?
C10 C9 C19 C18 -172.6(2) . . . . ?
C8 C9 C19 C18 6.5(3) . . . . ?
C10 C9 C19 C27 5.2(3) . . . . ?
C8 C9 C19 C27 -175.64(19) . . . . ?
C12 O2 C20 C21 -178.51(17) . . . . ?
O2 C20 C21 C22 -63.0(2) . . . . ?
O2 C20 C21 C34 174.62(17) . . . . ?
C18 O3 C24^a C25 153.1(2) . . . . ?
C26^a C25 C24^a O3 -75.5(4) . . . . ?
C35^a C25 C24^a O3 164.9(3) . . . . ?
C18 O3 C24^b C25 -158.8(3) . . . . ?
C35^b C25 C24^b O3 70.2(8) . . . . ?
C26^b C25 C24^b O3 -159.3(5) . . . . ?
C18 C19 C27 C28 -76.2(3) . . . . ?
C9 C19 C27 C28 106.0(2) . . . . ?
C19 C27 C28 C33 -68.9(2) . . . . ?
C19 C27 C28 C29 114.6(2) . . . . ?
C33 C28 C29 C36 -176.49(19) . . . . ?
C27 C28 C29 C36 0.0(3) . . . . ?
C33 C28 C29 C30 2.3(3) . . . . ?
C27 C28 C29 C30 178.81(18) . . . . ?
C36 C29 C30 C31 174.30(19) . . . . ?
C28 C29 C30 C31 -4.6(3) . . . . ?
C36 C29 C30 C39 -7.1(3) . . . . ?
C28 C29 C30 C39 174.07(18) . . . . ?
C39 C30 C31 C32 -175.05(19) . . . . ?
C29 C30 C31 C32 3.6(3) . . . . ?
C30 C31 C32 C33 -0.3(3) . . . . ?
C40 O4 C33 C28 -178.01(18) . . . . ?
C40 O4 C33 C32 -1.7(3) . . . . ?
C29 C28 C33 O4 177.48(17) . . . . ?
C27 C28 C33 O4 0.8(3) . . . . ?
C29 C28 C33 C32 1.1(3) . . . . ?
C27 C28 C33 C32 -175.61(19) . . . . ?
C31 C32 C33 O4 -178.25(19) . . . . ?
C31 C32 C33 C28 -2.1(3) . . . . ?
C28 C29 C36 C37 -178.4(2) . . . . ?
C30 C29 C36 C37 2.8(3) . . . . ?
C29 C36 C37 C38 2.2(3) . . . . ?
C43^b O5 C38 C39 136.7(8) . . . . ?
C43^a O5 C38 C39 118.4(8) . . . . ?
C43^b O5 C38 C37 -45.6(8) . . . . ?
C43^a O5 C38 C37 -63.9(8) . . . . ?
C36 C37 C38 C39 -3.0(3) . . . . ?
C36 C37 C38 O5 179.3(2) . . . . ?
O5 C38 C39 C30 176.37(18) . . . . ?
C37 C38 C39 C30 -1.3(3) . . . . ?
O5 C38 C39 C44 -4.6(3) . . . . ?
C37 C38 C39 C44 177.76(19) . . . . ?
C31 C30 C39 C38 -175.04(19) . . . . ?
C29 C30 C39 C38 6.4(3) . . . . ?
C31 C30 C39 C44 6.0(3) . . . . ?
C29 C30 C39 C44 -172.62(17) . . . . ?
C33 O4 C40 C41 -80.3(2) . . . . ?
O4 C40 C41 C45 -46.5(3) . . . . ?
O4 C40 C41 C42 -169.5(2) . . . . ?
C38 C39 C44 C39 -140.5(2) . . . 2_656 ?
C30 C39 C44 C39 38.50(15) . . . 2_656 ?
C38 O5 C43^a C46^a -104.9(14) . . . . ?
O5 C43^a C46^a C47^a -63.1(16) . . . . ?
O5 C43^a C46^a C48^a 176.0(12) . . . . ?
C38 O5 C43^b C46^b -135.5(11) . . . . ?
O5 C43^b C46^b C47^b -42.4(15) . . . . ?
O5 C43^b C46^b C48^b 81.9(15) . . . . ?

_refine_diff_density_max         0.682
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.049



####################################################################### 
# 
# 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_DS1501_c2_c
_database_code_depnum_ccdc_archive 'CCDC 2308581'
loop_
_audit_author_name
_audit_author_address
'Silvano Geremia'
;University of Trieste
Italy
;
_audit_update_record             
;
2023-11-16 deposited with the CCDC.	2024-02-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C145 H200 O10'
_chemical_formula_sum            'C145 H200 O10'
_chemical_formula_weight         2103.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   15.406(5)
_cell_length_b                   45.189(5)
_cell_length_c                   18.2280(19)
_cell_angle_alpha                90
_cell_angle_beta                 102.06(2)
_cell_angle_gamma                90
_cell_volume                     12410(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    25148
_cell_measurement_theta_min      0.888
_cell_measurement_theta_max      29.661

_exptl_crystal_description       plate
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_F_000             4600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.066
_shelx_estimated_absorpt_T_min   0.993
_shelx_estimated_absorpt_T_max   0.999
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.700
_diffrn_radiation_type           synchrotron
_diffrn_source                   ?
_diffrn_measurement_device_type  'Dectris Pilatus 2M'
_diffrn_measurement_method       'Rotating Crystal'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            117820
_diffrn_reflns_av_unetI/netI     0.0763
_diffrn_reflns_av_R_equivalents  0.1412
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -63
_diffrn_reflns_limit_k_max       63
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         0.888
_diffrn_reflns_theta_max         29.661
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measured_fraction_theta_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_point_group_measured_fraction_full 0.962
_reflns_number_total             17213
_reflns_number_gt                9850
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0933P)²+6.0452P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00039(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         17213
_refine_ls_number_parameters     763
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1261
_refine_ls_R_factor_gt           0.0647
_refine_ls_wR_factor_ref         0.1992
_refine_ls_wR_factor_gt          0.1573
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1_1 O 0.65936(10) 0.61850(3) 0.32827(8) 0.0344(3) Uani 1 1 d . . . . .
O2_1 O 0.44677(9) 0.76767(3) 0.40354(8) 0.0325(3) Uani 1 1 d . . . . .
O3_1 O 0.72659(9) 0.75002(3) 0.37044(8) 0.0304(3) Uani 1 1 d . . . . .
O4_1 O 0.54543(11) 0.89302(3) 0.51619(8) 0.0389(4) Uani 1 1 d . . . . .
O5_1 O 0.75582(10) 0.89310(3) 0.30804(8) 0.0365(3) Uani 1 1 d . . . . .
C1_1 C 0.68815(15) 0.52199(4) 0.33408(13) 0.0378(5) Uani 1 1 d . . . . .
H1_1 H 0.691682 0.520573 0.280033 0.045 Uiso 1 1 calc R U . . .
C2_1 C 0.60742(19) 0.50447(5) 0.34557(17) 0.0510(6) Uani 1 1 d . . . . .
H2A_1 H 0.553895 0.512081 0.310891 0.061 Uiso 1 1 calc R U . . .
H2B_1 H 0.599300 0.507605 0.397472 0.061 Uiso 1 1 calc R U . . .
C3_1 C 0.6160(2) 0.47127(5) 0.33207(17) 0.0543(7) Uani 1 1 d . . . . .
H3A_1 H 0.563221 0.460822 0.342148 0.065 Uiso 1 1 calc R U . . .
H3B_1 H 0.618836 0.467790 0.278998 0.065 Uiso 1 1 calc R U . . .
C4_1 C 0.6988(2) 0.45919(5) 0.38268(15) 0.0565(7) Uani 1 1 d . . . . .
H4A_1 H 0.704176 0.437792 0.372920 0.068 Uiso 1 1 calc R U . . .
H4B_1 H 0.694386 0.461657 0.435755 0.068 Uiso 1 1 calc R U . . .
C5_1 C 0.7800(2) 0.47526(5) 0.36895(16) 0.0526(6) Uani 1 1 d . . . . .
H5A_1 H 0.786661 0.471587 0.316853 0.063 Uiso 1 1 calc R U . . .
H5B_1 H 0.833521 0.467484 0.403373 0.063 Uiso 1 1 calc R U . . .
C6_1 C 0.77267(18) 0.50863(5) 0.38142(15) 0.0482(6) Uani 1 1 d . . . . .
H6A_1 H 0.773619 0.512328 0.435110 0.058 Uiso 1 1 calc R U . . .
H6B_1 H 0.824857 0.518641 0.368880 0.058 Uiso 1 1 calc R U . . .
C7_1 C 0.67757(15) 0.55461(4) 0.35317(14) 0.0399(5) Uani 1 1 d . . . . .
H7A_1 H 0.619602 0.561633 0.324216 0.048 Uiso 1 1 calc R U . . .
H7B_1 H 0.675828 0.556039 0.407040 0.048 Uiso 1 1 calc R U . . .
C8_1 C 0.74939(14) 0.57531(4) 0.33777(12) 0.0332(4) Uani 1 1 d . . . . .
H8A_1 H 0.808339 0.567049 0.360703 0.040 Uiso 1 1 calc R U . . .
H8B_1 H 0.745371 0.576624 0.282945 0.040 Uiso 1 1 calc R U . . .
C9_1 C 0.74114(14) 0.60603(4) 0.36877(12) 0.0325(4) Uani 1 1 d . . . . .
H9A_1 H 0.740793 0.604948 0.422954 0.039 Uiso 1 1 calc R U . . .
H9B_1 H 0.791876 0.618466 0.362219 0.039 Uiso 1 1 calc R U . . .
C10_1 C 0.63418(13) 0.64549(4) 0.35251(11) 0.0291(4) Uani 1 1 d . . . . .
C11_1 C 0.55255(13) 0.65646(4) 0.31655(11) 0.0283(4) Uani 1 1 d . . . . .
C12_1 C 0.52350(13) 0.68392(4) 0.34220(11) 0.0276(4) Uani 1 1 d . . . . .
C13_1 C 0.58227(13) 0.70136(4) 0.39654(11) 0.0274(4) Uani 1 1 d . . . . .
C14_1 C 0.66493(13) 0.68892(4) 0.43013(11) 0.0303(4) Uani 1 1 d . . . . .
H14_1 H 0.704511 0.699834 0.467332 0.036 Uiso 1 1 calc R U . . .
C15_1 C 0.68934(13) 0.66141(4) 0.41022(11) 0.0316(4) Uani 1 1 d . . . . .
H15_1 H 0.743946 0.653038 0.435605 0.038 Uiso 1 1 calc R U . . .
C16_1 C 0.500000 0.63932(6) 0.250000 0.0322(6) Uani 1 2 d S T P . .
H16A_1 H 0.457901 0.626291 0.268958 0.039 Uiso 0.5 1 calc R U P . .
H16B_1 H 0.542101 0.626291 0.231043 0.039 Uiso 0.5 1 calc R U P . .
C17_1 C 0.43684(13) 0.69492(4) 0.31437(11) 0.0308(4) Uani 1 1 d . . . . .
H17_1 H 0.394920 0.683004 0.281610 0.037 Uiso 1 1 calc R U . . .
C18_1 C 0.41266(13) 0.72236(4) 0.33389(12) 0.0322(4) Uani 1 1 d . . . . .
H18_1 H 0.354158 0.729342 0.314717 0.039 Uiso 1 1 calc R U . . .
C19_1 C 0.47352(13) 0.74037(4) 0.38210(11) 0.0292(4) Uani 1 1 d . . . . .
C20_1 C 0.55701(12) 0.73062(4) 0.41428(11) 0.0267(4) Uani 1 1 d . . . . .
C21_1 C 0.41435(14) 0.78840(4) 0.34422(12) 0.0357(4) Uani 1 1 d . . . . .
H21A_1 H 0.388125 0.777668 0.297492 0.043 Uiso 1 1 calc R U . . .
H21B_1 H 0.463752 0.800807 0.334590 0.043 Uiso 1 1 calc R U . . .
C22_1 C 0.34490(15) 0.80760(5) 0.36810(13) 0.0394(5) Uani 1 1 d . . . . .
H22A_1 H 0.322707 0.822197 0.328083 0.047 Uiso 1 1 calc R U . . .
H22B_1 H 0.372585 0.818666 0.413891 0.047 Uiso 1 1 calc R U . . .
C23_1 C 0.26708(15) 0.78979(5) 0.38378(14) 0.0420(5) Uani 1 1 d . . . . .
H23A_1 H 0.243726 0.777388 0.339261 0.050 Uiso 1 1 calc R U . . .
H23B_1 H 0.289681 0.776239 0.426146 0.050 Uiso 1 1 calc R U . . .
C24_1 C 0.19081(16) 0.80719(5) 0.40228(15) 0.0464(6) Uani 1 1 d . . . . .
H24_1^a H 0.219389 0.817358 0.449945 0.056 Uiso 1 1 calc R U . A 1
C25_1^a C 0.1546(4) 0.83062(14) 0.3575(4) 0.0494(14) Uani 0.5 1 d . . P B 1
H25A_1^a H 0.131678 0.823199 0.306016 0.059 Uiso 0.5 1 calc R U P B 1
H25B_1^a H 0.202142 0.845093 0.355150 0.059 Uiso 0.5 1 calc R U P B 1
C26_1^a C 0.0799(4) 0.84645(13) 0.3843(5) 0.0604(15) Uani 0.5 1 d . . P B 1
H26A_1^a H 0.055017 0.862124 0.347977 0.072 Uiso 0.5 1 calc R U P B 1
H26B_1^a H 0.103375 0.855949 0.433348 0.072 Uiso 0.5 1 calc R U P B 1
C27_1^a C 0.0070(10) 0.8246(4) 0.3920(8) 0.056(3) Uani 0.5 1 d . . P B 1
H27A_1^a H -0.042240 0.835010 0.408306 0.067 Uiso 0.5 1 calc R U P B 1
H27B_1^a H -0.016787 0.814926 0.343164 0.067 Uiso 0.5 1 calc R U P B 1
C25_1^b C 0.0562(4) 0.83967(12) 0.3324(4) 0.0491(12) Uani 0.5 1 d . . P B 2
H25A_1^b H 0.075451 0.856841 0.365580 0.059 Uiso 0.5 1 calc R U P B 2
H25B_1^b H 0.024750 0.847230 0.283043 0.059 Uiso 0.5 1 calc R U P B 2
C26_1^b C 0.1377(4) 0.82166(14) 0.3229(4) 0.0447(12) Uani 0.5 1 d . . P B 2
H26A_1^b H 0.178719 0.834674 0.302545 0.054 Uiso 0.5 1 calc R U P B 2
H26B_1^b H 0.118472 0.805595 0.286186 0.054 Uiso 0.5 1 calc R U P B 2
C27_1^b C -0.0065(12) 0.8202(4) 0.3665(8) 0.061(3) Uani 0.5 1 d . . P B 2
H27A_1^b H -0.032544 0.804922 0.329573 0.073 Uiso 0.5 1 calc R U P B 2
H27B_1^b H -0.055594 0.832588 0.376875 0.073 Uiso 0.5 1 calc R U P B 2
C28_1 C 0.0432(2) 0.80421(9) 0.4435(2) 0.0734(9) Uani 1 1 d . . . . .
H28A_1^a H -0.003240 0.789578 0.448116 0.088 Uiso 1 1 calc R U . B 1
H28B_1^a H 0.061166 0.814223 0.492639 0.088 Uiso 1 1 calc R U . B 1
C29_1 C 0.1228(2) 0.78765(8) 0.4275(2) 0.0689(9) Uani 1 1 d . . . . .
H29A_1 H 0.152021 0.776958 0.473422 0.083 Uiso 1 1 calc R U . . .
H29B_1 H 0.101774 0.772703 0.388069 0.083 Uiso 1 1 calc R U . . .
C30_1 C 0.61704(13) 0.75064(4) 0.46917(11) 0.0271(4) Uani 1 1 d . . . . .
H30A_1 H 0.671871 0.739624 0.491083 0.032 Uiso 1 1 calc R U . . .
H30B_1 H 0.586896 0.755535 0.510560 0.032 Uiso 1 1 calc R U . . .
C31_1 C 0.64278(12) 0.77928(4) 0.43585(10) 0.0260(4) Uani 1 1 d . . . . .
C32_1 C 0.61475(12) 0.80784(4) 0.45625(10) 0.0258(4) Uani 1 1 d . . . . .
C33_1 C 0.64377(12) 0.83400(4) 0.42405(10) 0.0263(4) Uani 1 1 d . . . . .
C34_1 C 0.70351(13) 0.83083(4) 0.37542(11) 0.0296(4) Uani 1 1 d . . . . .
H34_1 H 0.725026 0.847996 0.354971 0.036 Uiso 1 1 calc R U . . .
C35_1 C 0.73091(13) 0.80363(4) 0.35722(11) 0.0296(4) Uani 1 1 d . . . . .
H35_1 H 0.771140 0.802048 0.324376 0.036 Uiso 1 1 calc R U . . .
C36_1 C 0.69990(12) 0.77780(4) 0.38686(11) 0.0276(4) Uani 1 1 d . . . . .
C37_1 C 0.55949(13) 0.81162(4) 0.50840(11) 0.0280(4) Uani 1 1 d . . . . .
H37_1 H 0.537681 0.794688 0.529615 0.034 Uiso 1 1 calc R U . . .
C38_1 C 0.53674(13) 0.83928(4) 0.52897(11) 0.0305(4) Uani 1 1 d . . . . .
H38_1 H 0.500879 0.841246 0.565234 0.037 Uiso 1 1 calc R U . . .
C39_1 C 0.56592(14) 0.86476(4) 0.49696(11) 0.0305(4) Uani 1 1 d . . . . .
C40_1 C 0.61622(13) 0.86259(4) 0.44334(11) 0.0274(4) Uani 1 1 d . . . . .
C41_1 C 0.79133(14) 0.74815(4) 0.32495(12) 0.0316(4) Uani 1 1 d . . . . .
H41A_1 H 0.847744 0.757160 0.351544 0.038 Uiso 1 1 calc R U . . .
H41B_1 H 0.770490 0.759089 0.277484 0.038 Uiso 1 1 calc R U . . .
C42_1 C 0.80607(14) 0.71608(4) 0.30838(12) 0.0323(4) Uani 1 1 d . . . . .
H42A_1 H 0.749509 0.707169 0.281773 0.039 Uiso 1 1 calc R U . . .
H42B_1 H 0.826276 0.705188 0.356019 0.039 Uiso 1 1 calc R U . . .
C43_1 C 0.87573(15) 0.71328(5) 0.25993(13) 0.0364(4) Uani 1 1 d . . . . .
H43A_1 H 0.935358 0.714884 0.292927 0.044 Uiso 1 1 calc R U . . .
H43B_1 H 0.868684 0.730176 0.224603 0.044 Uiso 1 1 calc R U . . .
C44_1 C 0.87178(14) 0.68456(5) 0.21470(12) 0.0340(4) Uani 1 1 d . . . . .
H44_1 H 0.926110 0.683819 0.192833 0.041 Uiso 1 1 calc R U . . .
C45_1 C 0.79120(16) 0.68392(5) 0.14945(13) 0.0431(5) Uani 1 1 d . . . . .
H45A_1 H 0.736672 0.686883 0.169236 0.052 Uiso 1 1 calc R U . . .
H45B_1 H 0.795671 0.700505 0.114940 0.052 Uiso 1 1 calc R U . . .
C46_1 C 0.78354(17) 0.65501(6) 0.10592(14) 0.0491(6) Uani 1 1 d . . . . .
H46A_1 H 0.727709 0.655016 0.067416 0.059 Uiso 1 1 calc R U . . .
H46B_1 H 0.833625 0.653386 0.079835 0.059 Uiso 1 1 calc R U . . .
C47_1 C 0.78430(17) 0.62858(6) 0.15710(15) 0.0490(6) Uani 1 1 d . . . . .
H47A_1 H 0.782188 0.610129 0.127488 0.059 Uiso 1 1 calc R U . . .
H47B_1 H 0.731014 0.629131 0.179441 0.059 Uiso 1 1 calc R U . . .
C48_1 C 0.86715(16) 0.62857(5) 0.21922(14) 0.0405(5) Uani 1 1 d . . . . .
H48A_1 H 0.920374 0.626516 0.197182 0.049 Uiso 1 1 calc R U . . .
H48B_1 H 0.865404 0.611516 0.252968 0.049 Uiso 1 1 calc R U . . .
C49_1 C 0.87303(15) 0.65735(4) 0.26414(12) 0.0352(4) Uani 1 1 d . . . . .
H49A_1 H 0.822477 0.658368 0.289824 0.042 Uiso 1 1 calc R U . . .
H49B_1 H 0.928464 0.657310 0.303091 0.042 Uiso 1 1 calc R U . . .
C50_1^a C 0.4936(2) 0.89885(6) 0.56675(17) 0.0308(6) Uani 0.7 1 d . . P C 1
H50A_1^a H 0.524456 0.892760 0.617706 0.037 Uiso 0.7 1 calc R U P C 1
H50B_1^a H 0.436976 0.887819 0.553342 0.037 Uiso 0.7 1 calc R U P C 1
C51_1^a C 0.4761(2) 0.93161(7) 0.56468(19) 0.0353(6) Uani 0.7 1 d . . P C 1
H51A_1^a H 0.444489 0.937277 0.513609 0.042 Uiso 0.7 1 calc R U P C 1
H51B_1^a H 0.533435 0.942318 0.575682 0.042 Uiso 0.7 1 calc R U P C 1
C52_1^a C 0.4206(2) 0.94097(6) 0.62140(19) 0.0373(7) Uani 0.7 1 d . . P C 1
H52A_1^a H 0.370841 0.926847 0.618425 0.045 Uiso 0.7 1 calc R U P C 1
H52B_1^a H 0.457997 0.939573 0.672515 0.045 Uiso 0.7 1 calc R U P C 1
C53_1^a C 0.3826(2) 0.97229(6) 0.6098(2) 0.0338(6) Uani 0.7 1 d . . P C 1
H53_1^a H 0.349012 0.973822 0.556734 0.041 Uiso 0.7 1 calc R U P C 1
C54_1^a C 0.3173(2) 0.97804(7) 0.6609(2) 0.0370(7) Uani 0.7 1 d . . P C 1
H54A_1^a H 0.270095 0.962801 0.651644 0.044 Uiso 0.7 1 calc R U P C 1
H54B_1^a H 0.348794 0.976465 0.713937 0.044 Uiso 0.7 1 calc R U P C 1
C55_1^a C 0.2755(3) 1.00847(8) 0.6471(3) 0.0421(8) Uani 0.7 1 d . . P C 1
H55A_1^a H 0.239976 1.009686 0.595266 0.051 Uiso 0.7 1 calc R U P C 1
H55B_1^a H 0.235404 1.011976 0.682213 0.051 Uiso 0.7 1 calc R U P C 1
C56_1^a C 0.3477(5) 1.03169(10) 0.6587(3) 0.0418(11) Uani 0.7 1 d . . P C 1
H56A_1^a H 0.379971 1.031106 0.711730 0.050 Uiso 0.7 1 calc R U P C 1
H56B_1^a H 0.319906 1.051460 0.649354 0.050 Uiso 0.7 1 calc R U P C 1
C57_1^a C 0.4145(5) 1.02775(9) 0.6081(4) 0.0422(11) Uani 0.7 1 d . . P C 1
H57A_1^a H 0.461896 1.042852 0.620011 0.051 Uiso 0.7 1 calc R U P C 1
H57B_1^a H 0.384463 1.030006 0.554782 0.051 Uiso 0.7 1 calc R U P C 1
C58_1^a C 0.4546(3) 0.99634(7) 0.6220(2) 0.0388(8) Uani 0.7 1 d . . P C 1
H58A_1^a H 0.495524 0.992795 0.587657 0.047 Uiso 0.7 1 calc R U P C 1
H58B_1^a H 0.489554 0.995073 0.674115 0.047 Uiso 0.7 1 calc R U P C 1
C50_1^b C 0.4481(5) 0.89200(16) 0.5395(4) 0.0342(14) Uiso 0.3 1 d . . P C 2
H50C_1^b H 0.407804 0.878426 0.505786 0.041 Uiso 0.3 1 calc R U P C 2
H50D_1^b H 0.454468 0.884850 0.591673 0.041 Uiso 0.3 1 calc R U P C 2
C51_1^b C 0.4112(5) 0.92290(17) 0.5324(4) 0.0416(16) Uiso 0.3 1 d . . P C 2
H51C_1^b H 0.405595 0.929655 0.479962 0.050 Uiso 0.3 1 calc R U P C 2
H51D_1^b H 0.351044 0.922632 0.543565 0.050 Uiso 0.3 1 calc R U P C 2
C52_1^b C 0.4672(6) 0.9444(2) 0.5835(5) 0.0437(19) Uiso 0.3 1 d . . P C 2
H52C_1^b H 0.523486 0.947601 0.566478 0.052 Uiso 0.3 1 calc R U P C 2
H52D_1^b H 0.481942 0.936056 0.634794 0.052 Uiso 0.3 1 calc R U P C 2
C53_1^b C 0.4182(6) 0.97493(18) 0.5850(5) 0.0416(17) Uiso 0.3 1 d . . P C 2
H53A_1^b H 0.387578 0.979462 0.532275 0.050 Uiso 0.3 1 calc R U P C 2
C54_1^b C 0.3464(7) 0.9730(2) 0.6314(6) 0.0420(19) Uiso 0.3 1 d . . P C 2
H54A_1^b H 0.373870 0.967236 0.683461 0.050 Uiso 0.3 1 calc R U P C 2
H54B_1^b H 0.303012 0.957477 0.610086 0.050 Uiso 0.3 1 calc R U P C 2
C55_1^b C 0.2972(9) 1.0030(3) 0.6322(8) 0.064(4) Uiso 0.3 1 d . . P C 2
H55A_1^b H 0.253994 1.001355 0.665325 0.076 Uiso 0.3 1 calc R U P C 2
H55B_1^b H 0.263841 1.007598 0.580956 0.076 Uiso 0.3 1 calc R U P C 2
C56_1^b C 0.364(2) 1.0288(6) 0.6607(18) 0.112(10) Uiso 0.3 1 d . . P C 2
H56A_1^b H 0.332620 1.048059 0.651484 0.134 Uiso 0.3 1 calc R U P C 2
H56B_1^b H 0.386923 1.026784 0.715340 0.134 Uiso 0.3 1 calc R U P C 2
C57_1^b C 0.4360(15) 1.0280(5) 0.6220(13) 0.076(8) Uiso 0.3 1 d . . P C 2
H57A_1^b H 0.482175 1.041570 0.649161 0.091 Uiso 0.3 1 calc R U P C 2
H57B_1^b H 0.413789 1.036775 0.571876 0.091 Uiso 0.3 1 calc R U P C 2
C58_1^b C 0.4831(9) 0.9990(3) 0.6097(8) 0.059(4) Uiso 0.3 1 d . . P C 2
H58A_1^b H 0.518997 1.002207 0.571191 0.070 Uiso 0.3 1 calc R U P C 2
H58B_1^b H 0.523839 0.993210 0.656964 0.070 Uiso 0.3 1 calc R U P C 2
C59_1 C 0.64242(14) 0.89038(4) 0.40612(11) 0.0298(4) Uani 1 1 d . . . . .
H59A_1 H 0.620017 0.907821 0.429307 0.036 Uiso 1 1 calc R U . . .
H59B_1 H 0.708001 0.891704 0.416685 0.036 Uiso 1 1 calc R U . . .
C60_1 C 0.60821(13) 0.89189(4) 0.32171(11) 0.0293(4) Uani 1 1 d . . . . .
C61_1 C 0.48467(13) 0.89245(4) 0.21026(11) 0.0287(4) Uani 1 1 d . . . . .
C62_1 C 0.54884(14) 0.89424(4) 0.16510(11) 0.0323(4) Uani 1 1 d . . . . .
H62_1 H 0.529970 0.894741 0.112052 0.039 Uiso 1 1 calc R U . . .
C63_1 C 0.63758(14) 0.89526(4) 0.19645(12) 0.0325(4) Uani 1 1 d . . . . .
H63_1 H 0.679465 0.897013 0.165123 0.039 Uiso 1 1 calc R U . . .
C64_1 C 0.66713(14) 0.89373(4) 0.27450(12) 0.0318(4) Uani 1 1 d . . . . .
C65_1 C 0.81864(14) 0.90534(5) 0.26942(12) 0.0349(4) Uani 1 1 d . . . . .
H65A_1 H 0.800193 0.925447 0.250884 0.042 Uiso 1 1 calc R U . . .
H65B_1 H 0.823897 0.892774 0.226072 0.042 Uiso 1 1 calc R U . . .
C66_1 C 0.90592(14) 0.90654(5) 0.32529(12) 0.0357(4) Uani 1 1 d . . . . .
H66A_1 H 0.953307 0.912007 0.298551 0.043 Uiso 1 1 calc R U . . .
H66B_1 H 0.919700 0.886544 0.346767 0.043 Uiso 1 1 calc R U . . .
C67_1 C 0.90717(14) 0.92833(5) 0.38902(12) 0.0355(4) Uani 1 1 d . . . . .
H67A_1 H 0.852512 0.925602 0.408745 0.043 Uiso 1 1 calc R U . . .
H67B_1 H 0.906192 0.948691 0.368808 0.043 Uiso 1 1 calc R U . . .
C68_1 C 0.98738(14) 0.92518(5) 0.45367(12) 0.0354(4) Uani 1 1 d . . . . .
H68_1 H 1.041240 0.922616 0.431752 0.042 Uiso 1 1 calc R U . . .
C69_1 C 0.98003(17) 0.89810(6) 0.50254(14) 0.0459(5) Uani 1 1 d . . . . .
H69A_1 H 0.925891 0.899895 0.523446 0.055 Uiso 1 1 calc R U . . .
H69B_1 H 0.974102 0.880075 0.471036 0.055 Uiso 1 1 calc R U . . .
C70_1 C 1.06042(19) 0.89493(7) 0.56654(15) 0.0544(7) Uani 1 1 d . . . . .
H70A_1 H 1.052559 0.877486 0.597358 0.065 Uiso 1 1 calc R U . . .
H70B_1 H 1.114188 0.891711 0.545853 0.065 Uiso 1 1 calc R U . . .
C71_1 C 1.07250(19) 0.92242(7) 0.61534(15) 0.0591(7) Uani 1 1 d . . . . .
H71A_1 H 1.126930 0.920368 0.654952 0.071 Uiso 1 1 calc R U . . .
H71B_1 H 1.021404 0.924484 0.640087 0.071 Uiso 1 1 calc R U . . .
C72_1 C 1.07968(18) 0.94995(7) 0.56900(15) 0.0548(7) Uani 1 1 d . . . . .
H72A_1 H 1.135242 0.949058 0.549899 0.066 Uiso 1 1 calc R U . . .
H72B_1 H 1.082539 0.967675 0.601344 0.066 Uiso 1 1 calc R U . . .
C73_1 C 1.00087(16) 0.95280(6) 0.50302(13) 0.0445(5) Uani 1 1 d . . . . .
H73A_1 H 1.010333 0.970053 0.472158 0.053 Uiso 1 1 calc R U . . .
H73B_1 H 0.946425 0.956492 0.522408 0.053 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_1 C10_1 1.380(2) . ?
O1_1 C9_1 1.436(2) . ?
O2_1 C19_1 1.383(2) . ?
O2_1 C21_1 1.439(2) . ?
O3_1 C36_1 1.374(2) . ?
O3_1 C41_1 1.426(2) . ?
O4_1 C50_1^a 1.365(3) . ?
O4_1 C39_1 1.378(2) . ?
O4_1 C50_1^b 1.642(8) . ?
O5_1 C64_1 1.376(2) . ?
O5_1 C65_1 1.422(3) . ?
C1_1 C2_1 1.525(3) . ?
C1_1 C6_1 1.528(3) . ?
C1_1 C7_1 1.531(3) . ?
C1_1 H1_1 1.0000 . ?
C2_1 C3_1 1.531(3) . ?
C2_1 H2A_1 0.9900 . ?
C2_1 H2B_1 0.9900 . ?
C3_1 C4_1 1.511(4) . ?
C3_1 H3A_1 0.9900 . ?
C3_1 H3B_1 0.9900 . ?
C4_1 C5_1 1.513(4) . ?
C4_1 H4A_1 0.9900 . ?
C4_1 H4B_1 0.9900 . ?
C5_1 C6_1 1.533(3) . ?
C5_1 H5A_1 0.9900 . ?
C5_1 H5B_1 0.9900 . ?
C6_1 H6A_1 0.9900 . ?
C6_1 H6B_1 0.9900 . ?
C7_1 C8_1 1.519(3) . ?
C7_1 H7A_1 0.9900 . ?
C7_1 H7B_1 0.9900 . ?
C8_1 C9_1 1.514(3) . ?
C8_1 H8A_1 0.9900 . ?
C8_1 H8B_1 0.9900 . ?
C9_1 H9A_1 0.9900 . ?
C9_1 H9B_1 0.9900 . ?
C10_1 C11_1 1.383(3) . ?
C10_1 C15_1 1.404(3) . ?
C11_1 C12_1 1.431(3) . ?
C11_1 C16_1 1.522(2) . ?
C12_1 C17_1 1.416(3) . ?
C12_1 C13_1 1.431(3) . ?
C13_1 C14_1 1.410(3) . ?
C13_1 C20_1 1.434(2) . ?
C14_1 C15_1 1.369(3) . ?
C14_1 H14_1 0.9500 . ?
C15_1 H15_1 0.9500 . ?
C16_1 H16A_1 0.9900 . ?
C16_1 H16B_1 0.9900 . ?
C17_1 C18_1 1.363(3) . ?
C17_1 H17_1 0.9500 . ?
C18_1 C19_1 1.403(3) . ?
C18_1 H18_1 0.9500 . ?
C19_1 C20_1 1.370(3) . ?
C20_1 C30_1 1.513(3) . ?
C21_1 C22_1 1.510(3) . ?
C21_1 H21A_1 0.9900 . ?
C21_1 H21B_1 0.9900 . ?
C22_1 C23_1 1.520(3) . ?
C22_1 H22A_1 0.9900 . ?
C22_1 H22B_1 0.9900 . ?
C23_1 C24_1 1.509(3) . ?
C23_1 H23A_1 0.9900 . ?
C23_1 H23B_1 0.9900 . ?
C24_1 C25_1^a 1.381(6) . ?
C24_1 C29_1 1.513(4) . ?
C24_1 C26_1^b 1.641(7) . ?
C24_1 H24_1^a 1.0000 . ?
C25_1^a C26_1^a 1.519(8) . ?
C25_1^a H25A_1^a 0.9900 . ?
C25_1^a H25B_1^a 0.9900 . ?
C26_1^a C27_1^a 1.523(19) . ?
C26_1^a H26A_1^a 0.9900 . ?
C26_1^a H26B_1^a 0.9900 . ?
C27_1^a C28_1 1.350(18) . ?
C27_1^a H27A_1^a 0.9900 . ?
C27_1^a H27B_1^a 0.9900 . ?
C25_1^b C27_1^b 1.53(2) . ?
C25_1^b C26_1^b 1.537(8) . ?
C25_1^b H25A_1^b 0.9900 . ?
C25_1^b H25B_1^b 0.9900 . ?
C26_1^b H26A_1^b 0.9900 . ?
C26_1^b H26B_1^b 0.9900 . ?
C27_1^b C28_1 1.622(18) . ?
C27_1^b H27A_1^b 0.9900 . ?
C27_1^b H27B_1^b 0.9900 . ?
C28_1 C29_1 1.517(4) . ?
C28_1 H28A_1^a 0.9900 . ?
C28_1 H28B_1^a 0.9900 . ?
C29_1 H29A_1 0.9900 . ?
C29_1 H29B_1 0.9900 . ?
C30_1 C31_1 1.517(3) . ?
C30_1 H30A_1 0.9900 . ?
C30_1 H30B_1 0.9900 . ?
C31_1 C36_1 1.380(3) . ?
C31_1 C32_1 1.435(2) . ?
C32_1 C37_1 1.413(3) . ?
C32_1 C33_1 1.432(3) . ?
C33_1 C34_1 1.412(3) . ?
C33_1 C40_1 1.426(3) . ?
C34_1 C35_1 1.363(3) . ?
C34_1 H34_1 0.9500 . ?
C35_1 C36_1 1.411(3) . ?
C35_1 H35_1 0.9500 . ?
C37_1 C38_1 1.371(3) . ?
C37_1 H37_1 0.9500 . ?
C38_1 C39_1 1.407(3) . ?
C38_1 H38_1 0.9500 . ?
C39_1 C40_1 1.372(3) . ?
C40_1 C59_1 1.521(3) . ?
C41_1 C42_1 1.507(3) . ?
C41_1 H41A_1 0.9900 . ?
C41_1 H41B_1 0.9900 . ?
C42_1 C43_1 1.531(3) . ?
C42_1 H42A_1 0.9900 . ?
C42_1 H42B_1 0.9900 . ?
C43_1 C44_1 1.532(3) . ?
C43_1 H43A_1 0.9900 . ?
C43_1 H43B_1 0.9900 . ?
C44_1 C49_1 1.523(3) . ?
C44_1 C45_1 1.530(3) . ?
C44_1 H44_1 1.0000 . ?
C45_1 C46_1 1.521(3) . ?
C45_1 H45A_1 0.9900 . ?
C45_1 H45B_1 0.9900 . ?
C46_1 C47_1 1.514(4) . ?
C46_1 H46A_1 0.9900 . ?
C46_1 H46B_1 0.9900 . ?
C47_1 C48_1 1.519(3) . ?
C47_1 H47A_1 0.9900 . ?
C47_1 H47B_1 0.9900 . ?
C48_1 C49_1 1.529(3) . ?
C48_1 H48A_1 0.9900 . ?
C48_1 H48B_1 0.9900 . ?
C49_1 H49A_1 0.9900 . ?
C49_1 H49B_1 0.9900 . ?
C50_1^a C51_1^a 1.504(4) . ?
C50_1^a H50A_1^a 0.9900 . ?
C50_1^a H50B_1^a 0.9900 . ?
C51_1^a C52_1^a 1.533(4) . ?
C51_1^a H51A_1^a 0.9900 . ?
C51_1^a H51B_1^a 0.9900 . ?
C52_1^a C53_1^a 1.529(4) . ?
C52_1^a H52A_1^a 0.9900 . ?
C52_1^a H52B_1^a 0.9900 . ?
C53_1^a C54_1^a 1.529(4) . ?
C53_1^a C58_1^a 1.536(5) . ?
C53_1^a H53_1^a 1.0000 . ?
C54_1^a C55_1^a 1.517(5) . ?
C54_1^a H54A_1^a 0.9900 . ?
C54_1^a H54B_1^a 0.9900 . ?
C55_1^a C56_1^a 1.512(7) . ?
C55_1^a H55A_1^a 0.9900 . ?
C55_1^a H55B_1^a 0.9900 . ?
C56_1^a C57_1^a 1.530(9) . ?
C56_1^a H56A_1^a 0.9900 . ?
C56_1^a H56B_1^a 0.9900 . ?
C57_1^a C58_1^a 1.548(6) . ?
C57_1^a H57A_1^a 0.9900 . ?
C57_1^a H57B_1^a 0.9900 . ?
C58_1^a H58A_1^a 0.9900 . ?
C58_1^a H58B_1^a 0.9900 . ?
C50_1^b C51_1^b 1.503(10) . ?
C50_1^b H50C_1^b 0.9900 . ?
C50_1^b H50D_1^b 0.9900 . ?
C51_1^b C52_1^b 1.489(12) . ?
C51_1^b H51C_1^b 0.9900 . ?
C51_1^b H51D_1^b 0.9900 . ?
C52_1^b C53_1^b 1.577(12) . ?
C52_1^b H52C_1^b 0.9900 . ?
C52_1^b H52D_1^b 0.9900 . ?
C53_1^b C58_1^b 1.484(15) . ?
C53_1^b C54_1^b 1.528(15) . ?
C53_1^b H53A_1^b 1.0000 . ?
C54_1^b C55_1^b 1.556(16) . ?
C54_1^b H54A_1^b 0.9900 . ?
C54_1^b H54B_1^b 0.9900 . ?
C55_1^b C56_1^b 1.57(3) . ?
C55_1^b H55A_1^b 0.9900 . ?
C55_1^b H55B_1^b 0.9900 . ?
C56_1^b C57_1^b 1.44(4) . ?
C56_1^b H56A_1^b 0.9900 . ?
C56_1^b H56B_1^b 0.9900 . ?
C57_1^b C58_1^b 1.54(2) . ?
C57_1^b H57A_1^b 0.9900 . ?
C57_1^b H57B_1^b 0.9900 . ?
C58_1^b H58A_1^b 0.9900 . ?
C58_1^b H58B_1^b 0.9900 . ?
C59_1 C60_1 1.520(3) . ?
C59_1 H59A_1 0.9900 . ?
C59_1 H59B_1 0.9900 . ?
C60_1 C64_1 1.378(3) . ?
C60_1 C61_1_$1 1.428(3) 2_655 ?
C61_1 C62_1 1.415(3) . ?
C61_1 C61_1_$1 1.427(4) 2_655 ?
C62_1 C63_1 1.368(3) . ?
C62_1 H62_1 0.9500 . ?
C63_1 C64_1 1.402(3) . ?
C63_1 H63_1 0.9500 . ?
C65_1 C66_1 1.509(3) . ?
C65_1 H65A_1 0.9900 . ?
C65_1 H65B_1 0.9900 . ?
C66_1 C67_1 1.520(3) . ?
C66_1 H66A_1 0.9900 . ?
C66_1 H66B_1 0.9900 . ?
C67_1 C68_1 1.526(3) . ?
C67_1 H67A_1 0.9900 . ?
C67_1 H67B_1 0.9900 . ?
C68_1 C73_1 1.527(3) . ?
C68_1 C69_1 1.532(3) . ?
C68_1 H68_1 1.0000 . ?
C69_1 C70_1 1.520(3) . ?
C69_1 H69A_1 0.9900 . ?
C69_1 H69B_1 0.9900 . ?
C70_1 C71_1 1.516(4) . ?
C70_1 H70A_1 0.9900 . ?
C70_1 H70B_1 0.9900 . ?
C71_1 C72_1 1.521(4) . ?
C71_1 H71A_1 0.9900 . ?
C71_1 H71B_1 0.9900 . ?
C72_1 C73_1 1.525(3) . ?
C72_1 H72A_1 0.9900 . ?
C72_1 H72B_1 0.9900 . ?
C73_1 H73A_1 0.9900 . ?
C73_1 H73B_1 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
C10_1 O1_1 C9_1 117.21(15) . . ?
C19_1 O2_1 C21_1 116.46(15) . . ?
C36_1 O3_1 C41_1 117.28(15) . . ?
C50_1^a O4_1 C39_1 123.23(19) . . ?
C39_1 O4_1 C50_1^b 108.1(3) . . ?
C64_1 O5_1 C65_1 119.16(16) . . ?
C2_1 C1_1 C6_1 109.9(2) . . ?
C2_1 C1_1 C7_1 109.87(19) . . ?
C6_1 C1_1 C7_1 111.76(19) . . ?
C2_1 C1_1 H1_1 108.4 . . ?
C6_1 C1_1 H1_1 108.4 . . ?
C7_1 C1_1 H1_1 108.4 . . ?
C1_1 C2_1 C3_1 112.7(2) . . ?
C1_1 C2_1 H2A_1 109.0 . . ?
C3_1 C2_1 H2A_1 109.0 . . ?
C1_1 C2_1 H2B_1 109.0 . . ?
C3_1 C2_1 H2B_1 109.0 . . ?
H2A_1 C2_1 H2B_1 107.8 . . ?
C4_1 C3_1 C2_1 110.2(2) . . ?
C4_1 C3_1 H3A_1 109.6 . . ?
C2_1 C3_1 H3A_1 109.6 . . ?
C4_1 C3_1 H3B_1 109.6 . . ?
C2_1 C3_1 H3B_1 109.6 . . ?
H3A_1 C3_1 H3B_1 108.1 . . ?
C3_1 C4_1 C5_1 110.3(2) . . ?
C3_1 C4_1 H4A_1 109.6 . . ?
C5_1 C4_1 H4A_1 109.6 . . ?
C3_1 C4_1 H4B_1 109.6 . . ?
C5_1 C4_1 H4B_1 109.6 . . ?
H4A_1 C4_1 H4B_1 108.1 . . ?
C4_1 C5_1 C6_1 111.0(2) . . ?
C4_1 C5_1 H5A_1 109.4 . . ?
C6_1 C5_1 H5A_1 109.4 . . ?
C4_1 C5_1 H5B_1 109.4 . . ?
C6_1 C5_1 H5B_1 109.4 . . ?
H5A_1 C5_1 H5B_1 108.0 . . ?
C1_1 C6_1 C5_1 112.7(2) . . ?
C1_1 C6_1 H6A_1 109.1 . . ?
C5_1 C6_1 H6A_1 109.1 . . ?
C1_1 C6_1 H6B_1 109.1 . . ?
C5_1 C6_1 H6B_1 109.1 . . ?
H6A_1 C6_1 H6B_1 107.8 . . ?
C8_1 C7_1 C1_1 115.76(19) . . ?
C8_1 C7_1 H7A_1 108.3 . . ?
C1_1 C7_1 H7A_1 108.3 . . ?
C8_1 C7_1 H7B_1 108.3 . . ?
C1_1 C7_1 H7B_1 108.3 . . ?
H7A_1 C7_1 H7B_1 107.4 . . ?
C9_1 C8_1 C7_1 111.98(18) . . ?
C9_1 C8_1 H8A_1 109.2 . . ?
C7_1 C8_1 H8A_1 109.2 . . ?
C9_1 C8_1 H8B_1 109.2 . . ?
C7_1 C8_1 H8B_1 109.2 . . ?
H8A_1 C8_1 H8B_1 107.9 . . ?
O1_1 C9_1 C8_1 107.52(16) . . ?
O1_1 C9_1 H9A_1 110.2 . . ?
C8_1 C9_1 H9A_1 110.2 . . ?
O1_1 C9_1 H9B_1 110.2 . . ?
C8_1 C9_1 H9B_1 110.2 . . ?
H9A_1 C9_1 H9B_1 108.5 . . ?
O1_1 C10_1 C11_1 116.97(16) . . ?
O1_1 C10_1 C15_1 121.73(17) . . ?
C11_1 C10_1 C15_1 121.30(17) . . ?
C10_1 C11_1 C12_1 118.13(17) . . ?
C10_1 C11_1 C16_1 118.36(16) . . ?
C12_1 C11_1 C16_1 123.46(16) . . ?
C17_1 C12_1 C13_1 117.90(17) . . ?
C17_1 C12_1 C11_1 121.56(17) . . ?
C13_1 C12_1 C11_1 120.54(17) . . ?
C14_1 C13_1 C12_1 117.68(17) . . ?
C14_1 C13_1 C20_1 122.21(17) . . ?
C12_1 C13_1 C20_1 120.10(17) . . ?
C15_1 C14_1 C13_1 121.35(17) . . ?
C15_1 C14_1 H14_1 119.3 . . ?
C13_1 C14_1 H14_1 119.3 . . ?
C14_1 C15_1 C10_1 120.45(18) . . ?
C14_1 C15_1 H15_1 119.8 . . ?
C10_1 C15_1 H15_1 119.8 . . ?
C11_1 C16_1 C11_1_$1 118.8(2) . 2_655 ?
C11_1 C16_1 H16A_1 107.6 . . ?
C11_1 C16_1 H16A_1 107.6 2_655 . ?
C11_1 C16_1 H16B_1 107.6 . . ?
C11_1 C16_1 H16B_1 107.6 2_655 . ?
H16A_1 C16_1 H16B_1 107.0 . . ?
C18_1 C17_1 C12_1 120.96(18) . . ?
C18_1 C17_1 H17_1 119.5 . . ?
C12_1 C17_1 H17_1 119.5 . . ?
C17_1 C18_1 C19_1 120.51(18) . . ?
C17_1 C18_1 H18_1 119.7 . . ?
C19_1 C18_1 H18_1 119.7 . . ?
C20_1 C19_1 O2_1 118.32(17) . . ?
C20_1 C19_1 C18_1 121.75(17) . . ?
O2_1 C19_1 C18_1 119.66(17) . . ?
C19_1 C20_1 C13_1 118.33(17) . . ?
C19_1 C20_1 C30_1 118.71(16) . . ?
C13_1 C20_1 C30_1 122.91(16) . . ?
O2_1 C21_1 C22_1 108.23(18) . . ?
O2_1 C21_1 H21A_1 110.1 . . ?
C22_1 C21_1 H21A_1 110.1 . . ?
O2_1 C21_1 H21B_1 110.1 . . ?
C22_1 C21_1 H21B_1 110.1 . . ?
H21A_1 C21_1 H21B_1 108.4 . . ?
C21_1 C22_1 C23_1 112.59(18) . . ?
C21_1 C22_1 H22A_1 109.1 . . ?
C23_1 C22_1 H22A_1 109.1 . . ?
C21_1 C22_1 H22B_1 109.1 . . ?
C23_1 C22_1 H22B_1 109.1 . . ?
H22A_1 C22_1 H22B_1 107.8 . . ?
C24_1 C23_1 C22_1 116.59(19) . . ?
C24_1 C23_1 H23A_1 108.1 . . ?
C22_1 C23_1 H23A_1 108.1 . . ?
C24_1 C23_1 H23B_1 108.1 . . ?
C22_1 C23_1 H23B_1 108.1 . . ?
H23A_1 C23_1 H23B_1 107.3 . . ?
C25_1^a C24_1 C23_1 120.3(4) . . ?
C25_1^a C24_1 C29_1 114.0(3) . . ?
C23_1 C24_1 C29_1 112.6(2) . . ?
C23_1 C24_1 C26_1^b 106.2(3) . . ?
C29_1 C24_1 C26_1^b 104.5(3) . . ?
C25_1^a C24_1 H24_1^a 102.2 . . ?
C23_1 C24_1 H24_1^a 102.2 . . ?
C29_1 C24_1 H24_1^a 102.2 . . ?
C24_1 C25_1^a C26_1^a 114.3(6) . . ?
C24_1 C25_1^a H25A_1^a 108.7 . . ?
C26_1^a C25_1^a H25A_1^a 108.7 . . ?
C24_1 C25_1^a H25B_1^a 108.7 . . ?
C26_1^a C25_1^a H25B_1^a 108.7 . . ?
H25A_1^a C25_1^a H25B_1^a 107.6 . . ?
C25_1^a C26_1^a C27_1^a 110.3(7) . . ?
C25_1^a C26_1^a H26A_1^a 109.6 . . ?
C27_1^a C26_1^a H26A_1^a 109.6 . . ?
C25_1^a C26_1^a H26B_1^a 109.6 . . ?
C27_1^a C26_1^a H26B_1^a 109.6 . . ?
H26A_1^a C26_1^a H26B_1^a 108.1 . . ?
C28_1 C27_1^a C26_1^a 107.5(9) . . ?
C28_1 C27_1^a H27A_1^a 110.2 . . ?
C26_1^a C27_1^a H27A_1^a 110.2 . . ?
C28_1 C27_1^a H27B_1^a 110.2 . . ?
C26_1^a C27_1^a H27B_1^a 110.2 . . ?
H27A_1^a C27_1^a H27B_1^a 108.5 . . ?
C27_1^b C25_1^b C26_1^b 110.0(8) . . ?
C27_1^b C25_1^b H25A_1^b 109.7 . . ?
C26_1^b C25_1^b H25A_1^b 109.7 . . ?
C27_1^b C25_1^b H25B_1^b 109.7 . . ?
C26_1^b C25_1^b H25B_1^b 109.7 . . ?
H25A_1^b C25_1^b H25B_1^b 108.2 . . ?
C25_1^b C26_1^b C24_1 112.3(5) . . ?
C25_1^b C26_1^b H26A_1^b 109.1 . . ?
C24_1 C26_1^b H26A_1^b 109.1 . . ?
C25_1^b C26_1^b H26B_1^b 109.1 . . ?
C24_1 C26_1^b H26B_1^b 109.1 . . ?
H26A_1^b C26_1^b H26B_1^b 107.9 . . ?
C25_1^b C27_1^b C28_1 112.6(10) . . ?
C25_1^b C27_1^b H27A_1^b 109.1 . . ?
C28_1 C27_1^b H27A_1^b 109.1 . . ?
C25_1^b C27_1^b H27B_1^b 109.1 . . ?
C28_1 C27_1^b H27B_1^b 109.1 . . ?
H27A_1^b C27_1^b H27B_1^b 107.8 . . ?
C27_1^a C28_1 C29_1 115.8(8) . . ?
C29_1 C28_1 C27_1^b 107.9(7) . . ?
C27_1^a C28_1 H28A_1^a 108.3 . . ?
C29_1 C28_1 H28A_1^a 108.3 . . ?
C27_1^a C28_1 H28B_1^a 108.3 . . ?
C29_1 C28_1 H28B_1^a 108.3 . . ?
H28A_1^a C28_1 H28B_1^a 107.4 . . ?
C24_1 C29_1 C28_1 114.2(3) . . ?
C24_1 C29_1 H29A_1 108.7 . . ?
C28_1 C29_1 H29A_1 108.7 . . ?
C24_1 C29_1 H29B_1 108.7 . . ?
C28_1 C29_1 H29B_1 108.7 . . ?
H29A_1 C29_1 H29B_1 107.6 . . ?
C20_1 C30_1 C31_1 114.85(16) . . ?
C20_1 C30_1 H30A_1 108.6 . . ?
C31_1 C30_1 H30A_1 108.6 . . ?
C20_1 C30_1 H30B_1 108.6 . . ?
C31_1 C30_1 H30B_1 108.6 . . ?
H30A_1 C30_1 H30B_1 107.5 . . ?
C36_1 C31_1 C32_1 118.57(17) . . ?
C36_1 C31_1 C30_1 118.26(16) . . ?
C32_1 C31_1 C30_1 123.07(17) . . ?
C37_1 C32_1 C33_1 117.34(16) . . ?
C37_1 C32_1 C31_1 122.67(17) . . ?
C33_1 C32_1 C31_1 119.99(18) . . ?
C34_1 C33_1 C40_1 120.87(17) . . ?
C34_1 C33_1 C32_1 118.26(17) . . ?
C40_1 C33_1 C32_1 120.81(18) . . ?
C35_1 C34_1 C33_1 121.33(18) . . ?
C35_1 C34_1 H34_1 119.3 . . ?
C33_1 C34_1 H34_1 119.3 . . ?
C34_1 C35_1 C36_1 120.39(19) . . ?
C34_1 C35_1 H35_1 119.8 . . ?
C36_1 C35_1 H35_1 119.8 . . ?
O3_1 C36_1 C31_1 116.45(16) . . ?
O3_1 C36_1 C35_1 122.13(18) . . ?
C31_1 C36_1 C35_1 121.39(17) . . ?
C38_1 C37_1 C32_1 121.26(18) . . ?
C38_1 C37_1 H37_1 119.4 . . ?
C32_1 C37_1 H37_1 119.4 . . ?
C37_1 C38_1 C39_1 120.70(19) . . ?
C37_1 C38_1 H38_1 119.6 . . ?
C39_1 C38_1 H38_1 119.6 . . ?
C40_1 C39_1 O4_1 116.18(18) . . ?
C40_1 C39_1 C38_1 120.92(17) . . ?
O4_1 C39_1 C38_1 122.89(19) . . ?
C39_1 C40_1 C33_1 118.81(17) . . ?
C39_1 C40_1 C59_1 120.03(17) . . ?
C33_1 C40_1 C59_1 121.16(18) . . ?
O3_1 C41_1 C42_1 109.05(16) . . ?
O3_1 C41_1 H41A_1 109.9 . . ?
C42_1 C41_1 H41A_1 109.9 . . ?
O3_1 C41_1 H41B_1 109.9 . . ?
C42_1 C41_1 H41B_1 109.9 . . ?
H41A_1 C41_1 H41B_1 108.3 . . ?
C41_1 C42_1 C43_1 110.37(17) . . ?
C41_1 C42_1 H42A_1 109.6 . . ?
C43_1 C42_1 H42A_1 109.6 . . ?
C41_1 C42_1 H42B_1 109.6 . . ?
C43_1 C42_1 H42B_1 109.6 . . ?
H42A_1 C42_1 H42B_1 108.1 . . ?
C42_1 C43_1 C44_1 115.25(18) . . ?
C42_1 C43_1 H43A_1 108.5 . . ?
C44_1 C43_1 H43A_1 108.5 . . ?
C42_1 C43_1 H43B_1 108.5 . . ?
C44_1 C43_1 H43B_1 108.5 . . ?
H43A_1 C43_1 H43B_1 107.5 . . ?
C49_1 C44_1 C45_1 110.66(18) . . ?
C49_1 C44_1 C43_1 111.81(18) . . ?
C45_1 C44_1 C43_1 111.66(17) . . ?
C49_1 C44_1 H44_1 107.5 . . ?
C45_1 C44_1 H44_1 107.5 . . ?
C43_1 C44_1 H44_1 107.5 . . ?
C46_1 C45_1 C44_1 112.58(18) . . ?
C46_1 C45_1 H45A_1 109.1 . . ?
C44_1 C45_1 H45A_1 109.1 . . ?
C46_1 C45_1 H45B_1 109.1 . . ?
C44_1 C45_1 H45B_1 109.1 . . ?
H45A_1 C45_1 H45B_1 107.8 . . ?
C47_1 C46_1 C45_1 111.5(2) . . ?
C47_1 C46_1 H46A_1 109.3 . . ?
C45_1 C46_1 H46A_1 109.3 . . ?
C47_1 C46_1 H46B_1 109.3 . . ?
C45_1 C46_1 H46B_1 109.3 . . ?
H46A_1 C46_1 H46B_1 108.0 . . ?
C46_1 C47_1 C48_1 110.9(2) . . ?
C46_1 C47_1 H47A_1 109.5 . . ?
C48_1 C47_1 H47A_1 109.5 . . ?
C46_1 C47_1 H47B_1 109.5 . . ?
C48_1 C47_1 H47B_1 109.5 . . ?
H47A_1 C47_1 H47B_1 108.0 . . ?
C47_1 C48_1 C49_1 110.22(18) . . ?
C47_1 C48_1 H48A_1 109.6 . . ?
C49_1 C48_1 H48A_1 109.6 . . ?
C47_1 C48_1 H48B_1 109.6 . . ?
C49_1 C48_1 H48B_1 109.6 . . ?
H48A_1 C48_1 H48B_1 108.1 . . ?
C44_1 C49_1 C48_1 112.20(18) . . ?
C44_1 C49_1 H49A_1 109.2 . . ?
C48_1 C49_1 H49A_1 109.2 . . ?
C44_1 C49_1 H49B_1 109.2 . . ?
C48_1 C49_1 H49B_1 109.2 . . ?
H49A_1 C49_1 H49B_1 107.9 . . ?
O4_1 C50_1^a C51_1^a 107.5(2) . . ?
O4_1 C50_1^a H50A_1^a 110.2 . . ?
C51_1^a C50_1^a H50A_1^a 110.2 . . ?
O4_1 C50_1^a H50B_1^a 110.2 . . ?
C51_1^a C50_1^a H50B_1^a 110.2 . . ?
H50A_1^a C50_1^a H50B_1^a 108.5 . . ?
C50_1^a C51_1^a C52_1^a 112.2(3) . . ?
C50_1^a C51_1^a H51A_1^a 109.2 . . ?
C52_1^a C51_1^a H51A_1^a 109.2 . . ?
C50_1^a C51_1^a H51B_1^a 109.2 . . ?
C52_1^a C51_1^a H51B_1^a 109.2 . . ?
H51A_1^a C51_1^a H51B_1^a 107.9 . . ?
C53_1^a C52_1^a C51_1^a 114.4(3) . . ?
C53_1^a C52_1^a H52A_1^a 108.7 . . ?
C51_1^a C52_1^a H52A_1^a 108.7 . . ?
C53_1^a C52_1^a H52B_1^a 108.7 . . ?
C51_1^a C52_1^a H52B_1^a 108.7 . . ?
H52A_1^a C52_1^a H52B_1^a 107.6 . . ?
C52_1^a C53_1^a C54_1^a 110.8(3) . . ?
C52_1^a C53_1^a C58_1^a 113.0(3) . . ?
C54_1^a C53_1^a C58_1^a 109.8(3) . . ?
C52_1^a C53_1^a H53_1^a 107.7 . . ?
C54_1^a C53_1^a H53_1^a 107.7 . . ?
C58_1^a C53_1^a H53_1^a 107.7 . . ?
C55_1^a C54_1^a C53_1^a 111.4(3) . . ?
C55_1^a C54_1^a H54A_1^a 109.4 . . ?
C53_1^a C54_1^a H54A_1^a 109.4 . . ?
C55_1^a C54_1^a H54B_1^a 109.4 . . ?
C53_1^a C54_1^a H54B_1^a 109.4 . . ?
H54A_1^a C54_1^a H54B_1^a 108.0 . . ?
C56_1^a C55_1^a C54_1^a 109.4(4) . . ?
C56_1^a C55_1^a H55A_1^a 109.8 . . ?
C54_1^a C55_1^a H55A_1^a 109.8 . . ?
C56_1^a C55_1^a H55B_1^a 109.8 . . ?
C54_1^a C55_1^a H55B_1^a 109.8 . . ?
H55A_1^a C55_1^a H55B_1^a 108.3 . . ?
C55_1^a C56_1^a C57_1^a 113.8(4) . . ?
C55_1^a C56_1^a H56A_1^a 108.8 . . ?
C57_1^a C56_1^a H56A_1^a 108.8 . . ?
C55_1^a C56_1^a H56B_1^a 108.8 . . ?
C57_1^a C56_1^a H56B_1^a 108.8 . . ?
H56A_1^a C56_1^a H56B_1^a 107.7 . . ?
C56_1^a C57_1^a C58_1^a 107.7(4) . . ?
C56_1^a C57_1^a H57A_1^a 110.2 . . ?
C58_1^a C57_1^a H57A_1^a 110.2 . . ?
C56_1^a C57_1^a H57B_1^a 110.2 . . ?
C58_1^a C57_1^a H57B_1^a 110.2 . . ?
H57A_1^a C57_1^a H57B_1^a 108.5 . . ?
C53_1^a C58_1^a C57_1^a 111.9(4) . . ?
C53_1^a C58_1^a H58A_1^a 109.2 . . ?
C57_1^a C58_1^a H58A_1^a 109.2 . . ?
C53_1^a C58_1^a H58B_1^a 109.2 . . ?
C57_1^a C58_1^a H58B_1^a 109.2 . . ?
H58A_1^a C58_1^a H58B_1^a 107.9 . . ?
C51_1^b C50_1^b O4_1 107.5(5) . . ?
C51_1^b C50_1^b H50C_1^b 110.2 . . ?
O4_1 C50_1^b H50C_1^b 110.2 . . ?
C51_1^b C50_1^b H50D_1^b 110.2 . . ?
O4_1 C50_1^b H50D_1^b 110.2 . . ?
H50C_1^b C50_1^b H50D_1^b 108.5 . . ?
C52_1^b C51_1^b C50_1^b 113.1(7) . . ?
C52_1^b C51_1^b H51C_1^b 109.0 . . ?
C50_1^b C51_1^b H51C_1^b 109.0 . . ?
C52_1^b C51_1^b H51D_1^b 109.0 . . ?
C50_1^b C51_1^b H51D_1^b 109.0 . . ?
H51C_1^b C51_1^b H51D_1^b 107.8 . . ?
C51_1^b C52_1^b C53_1^b 111.4(7) . . ?
C51_1^b C52_1^b H52C_1^b 109.3 . . ?
C53_1^b C52_1^b H52C_1^b 109.3 . . ?
C51_1^b C52_1^b H52D_1^b 109.3 . . ?
C53_1^b C52_1^b H52D_1^b 109.3 . . ?
H52C_1^b C52_1^b H52D_1^b 108.0 . . ?
C58_1^b C53_1^b C54_1^b 113.3(8) . . ?
C58_1^b C53_1^b C52_1^b 110.7(8) . . ?
C54_1^b C53_1^b C52_1^b 111.4(7) . . ?
C58_1^b C53_1^b H53A_1^b 107.0 . . ?
C54_1^b C53_1^b H53A_1^b 107.0 . . ?
C52_1^b C53_1^b H53A_1^b 107.0 . . ?
C53_1^b C54_1^b C55_1^b 111.5(9) . . ?
C53_1^b C54_1^b H54A_1^b 109.3 . . ?
C55_1^b C54_1^b H54A_1^b 109.3 . . ?
C53_1^b C54_1^b H54B_1^b 109.3 . . ?
C55_1^b C54_1^b H54B_1^b 109.3 . . ?
H54A_1^b C54_1^b H54B_1^b 108.0 . . ?
C54_1^b C55_1^b C56_1^b 111.5(15) . . ?
C54_1^b C55_1^b H55A_1^b 109.3 . . ?
C56_1^b C55_1^b H55A_1^b 109.3 . . ?
C54_1^b C55_1^b H55B_1^b 109.3 . . ?
C56_1^b C55_1^b H55B_1^b 109.3 . . ?
H55A_1^b C55_1^b H55B_1^b 108.0 . . ?
C57_1^b C56_1^b C55_1^b 110(2) . . ?
C57_1^b C56_1^b H56A_1^b 109.7 . . ?
C55_1^b C56_1^b H56A_1^b 109.7 . . ?
C57_1^b C56_1^b H56B_1^b 109.7 . . ?
C55_1^b C56_1^b H56B_1^b 109.7 . . ?
H56A_1^b C56_1^b H56B_1^b 108.2 . . ?
C56_1^b C57_1^b C58_1^b 122(2) . . ?
C56_1^b C57_1^b H57A_1^b 106.8 . . ?
C58_1^b C57_1^b H57A_1^b 106.8 . . ?
C56_1^b C57_1^b H57B_1^b 106.8 . . ?
C58_1^b C57_1^b H57B_1^b 106.8 . . ?
H57A_1^b C57_1^b H57B_1^b 106.6 . . ?
C53_1^b C58_1^b C57_1^b 111.1(12) . . ?
C53_1^b C58_1^b H58A_1^b 109.4 . . ?
C57_1^b C58_1^b H58A_1^b 109.4 . . ?
C53_1^b C58_1^b H58B_1^b 109.4 . . ?
C57_1^b C58_1^b H58B_1^b 109.4 . . ?
H58A_1^b C58_1^b H58B_1^b 108.0 . . ?
C60_1 C59_1 C40_1 114.85(15) . . ?
C60_1 C59_1 H59A_1 108.6 . . ?
C40_1 C59_1 H59A_1 108.6 . . ?
C60_1 C59_1 H59B_1 108.6 . . ?
C40_1 C59_1 H59B_1 108.6 . . ?
H59A_1 C59_1 H59B_1 107.5 . . ?
C64_1 C60_1 C61_1_$1 118.61(18) . 2_655 ?
C64_1 C60_1 C59_1 120.04(18) . . ?
C61_1 C60_1 C59_1 121.32(19) 2_655 . ?
C62_1 C61_1 C61_1_$1 117.9(2) . 2_655 ?
C62_1 C61_1 C60_1_$1 121.74(18) . 2_655 ?
C61_1 C61_1 C60_1_$1 120.3(2) 2_655 2_655 ?
C63_1 C62_1 C61_1 121.18(19) . . ?
C63_1 C62_1 H62_1 119.4 . . ?
C61_1 C62_1 H62_1 119.4 . . ?
C62_1 C63_1 C64_1 120.4(2) . . ?
C62_1 C63_1 H63_1 119.8 . . ?
C64_1 C63_1 H63_1 119.8 . . ?
O5_1 C64_1 C60_1 116.35(18) . . ?
O5_1 C64_1 C63_1 122.3(2) . . ?
C60_1 C64_1 C63_1 121.35(19) . . ?
O5_1 C65_1 C66_1 106.41(17) . . ?
O5_1 C65_1 H65A_1 110.4 . . ?
C66_1 C65_1 H65A_1 110.4 . . ?
O5_1 C65_1 H65B_1 110.4 . . ?
C66_1 C65_1 H65B_1 110.4 . . ?
H65A_1 C65_1 H65B_1 108.6 . . ?
C65_1 C66_1 C67_1 113.98(18) . . ?
C65_1 C66_1 H66A_1 108.8 . . ?
C67_1 C66_1 H66A_1 108.8 . . ?
C65_1 C66_1 H66B_1 108.8 . . ?
C67_1 C66_1 H66B_1 108.8 . . ?
H66A_1 C66_1 H66B_1 107.7 . . ?
C66_1 C67_1 C68_1 114.14(18) . . ?
C66_1 C67_1 H67A_1 108.7 . . ?
C68_1 C67_1 H67A_1 108.7 . . ?
C66_1 C67_1 H67B_1 108.7 . . ?
C68_1 C67_1 H67B_1 108.7 . . ?
H67A_1 C67_1 H67B_1 107.6 . . ?
C67_1 C68_1 C73_1 111.56(18) . . ?
C67_1 C68_1 C69_1 112.17(18) . . ?
C73_1 C68_1 C69_1 109.13(19) . . ?
C67_1 C68_1 H68_1 107.9 . . ?
C73_1 C68_1 H68_1 107.9 . . ?
C69_1 C68_1 H68_1 107.9 . . ?
C70_1 C69_1 C68_1 112.0(2) . . ?
C70_1 C69_1 H69A_1 109.2 . . ?
C68_1 C69_1 H69A_1 109.2 . . ?
C70_1 C69_1 H69B_1 109.2 . . ?
C68_1 C69_1 H69B_1 109.2 . . ?
H69A_1 C69_1 H69B_1 107.9 . . ?
C71_1 C70_1 C69_1 110.7(2) . . ?
C71_1 C70_1 H70A_1 109.5 . . ?
C69_1 C70_1 H70A_1 109.5 . . ?
C71_1 C70_1 H70B_1 109.5 . . ?
C69_1 C70_1 H70B_1 109.5 . . ?
H70A_1 C70_1 H70B_1 108.1 . . ?
C70_1 C71_1 C72_1 111.0(2) . . ?
C70_1 C71_1 H71A_1 109.4 . . ?
C72_1 C71_1 H71A_1 109.4 . . ?
C70_1 C71_1 H71B_1 109.4 . . ?
C72_1 C71_1 H71B_1 109.4 . . ?
H71A_1 C71_1 H71B_1 108.0 . . ?
C71_1 C72_1 C73_1 111.6(2) . . ?
C71_1 C72_1 H72A_1 109.3 . . ?
C73_1 C72_1 H72A_1 109.3 . . ?
C71_1 C72_1 H72B_1 109.3 . . ?
C73_1 C72_1 H72B_1 109.3 . . ?
H72A_1 C72_1 H72B_1 108.0 . . ?
C72_1 C73_1 C68_1 112.6(2) . . ?
C72_1 C73_1 H73A_1 109.1 . . ?
C68_1 C73_1 H73A_1 109.1 . . ?
C72_1 C73_1 H73B_1 109.1 . . ?
C68_1 C73_1 H73B_1 109.1 . . ?
H73A_1 C73_1 H73B_1 107.8 . . ?

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_1 C1_1 C2_1 C3_1 -53.1(3) . . . . ?
C7_1 C1_1 C2_1 C3_1 -176.5(2) . . . . ?
C1_1 C2_1 C3_1 C4_1 57.0(3) . . . . ?
C2_1 C3_1 C4_1 C5_1 -58.3(3) . . . . ?
C3_1 C4_1 C5_1 C6_1 57.6(3) . . . . ?
C2_1 C1_1 C6_1 C5_1 52.0(3) . . . . ?
C7_1 C1_1 C6_1 C5_1 174.3(2) . . . . ?
C4_1 C5_1 C6_1 C1_1 -55.1(3) . . . . ?
C2_1 C1_1 C7_1 C8_1 -174.8(2) . . . . ?
C6_1 C1_1 C7_1 C8_1 62.9(3) . . . . ?
C1_1 C7_1 C8_1 C9_1 -171.54(19) . . . . ?
C10_1 O1_1 C9_1 C8_1 173.84(17) . . . . ?
C7_1 C8_1 C9_1 O1_1 -65.2(2) . . . . ?
C9_1 O1_1 C10_1 C11_1 -175.78(18) . . . . ?
C9_1 O1_1 C10_1 C15_1 5.2(3) . . . . ?
O1_1 C10_1 C11_1 C12_1 177.97(17) . . . . ?
C15_1 C10_1 C11_1 C12_1 -3.1(3) . . . . ?
O1_1 C10_1 C11_1 C16_1 -4.3(3) . . . . ?
C15_1 C10_1 C11_1 C16_1 174.66(17) . . . . ?
C10_1 C11_1 C12_1 C17_1 -172.57(19) . . . . ?
C16_1 C11_1 C12_1 C17_1 9.8(3) . . . . ?
C10_1 C11_1 C12_1 C13_1 8.2(3) . . . . ?
C16_1 C11_1 C12_1 C13_1 -169.36(17) . . . . ?
C17_1 C12_1 C13_1 C14_1 173.24(19) . . . . ?
C11_1 C12_1 C13_1 C14_1 -7.5(3) . . . . ?
C17_1 C12_1 C13_1 C20_1 -7.8(3) . . . . ?
C11_1 C12_1 C13_1 C20_1 171.43(18) . . . . ?
C12_1 C13_1 C14_1 C15_1 1.6(3) . . . . ?
C20_1 C13_1 C14_1 C15_1 -177.3(2) . . . . ?
C13_1 C14_1 C15_1 C10_1 3.5(3) . . . . ?
O1_1 C10_1 C15_1 C14_1 176.1(2) . . . . ?
C11_1 C10_1 C15_1 C14_1 -2.8(3) . . . . ?
C10_1 C11_1 C16_1 C11_1 -142.4(2) . . . 2_655 ?
C12_1 C11_1 C16_1 C11_1 35.18(15) . . . 2_655 ?
C13_1 C12_1 C17_1 C18_1 5.5(3) . . . . ?
C11_1 C12_1 C17_1 C18_1 -173.8(2) . . . . ?
C12_1 C17_1 C18_1 C19_1 0.1(3) . . . . ?
C21_1 O2_1 C19_1 C20_1 126.3(2) . . . . ?
C21_1 O2_1 C19_1 C18_1 -59.5(3) . . . . ?
C17_1 C18_1 C19_1 C20_1 -3.6(3) . . . . ?
C17_1 C18_1 C19_1 O2_1 -177.54(19) . . . . ?
O2_1 C19_1 C20_1 C13_1 175.18(17) . . . . ?
C18_1 C19_1 C20_1 C13_1 1.1(3) . . . . ?
O2_1 C19_1 C20_1 C30_1 -2.4(3) . . . . ?
C18_1 C19_1 C20_1 C30_1 -176.49(19) . . . . ?
C14_1 C13_1 C20_1 C19_1 -176.48(19) . . . . ?
C12_1 C13_1 C20_1 C19_1 4.6(3) . . . . ?
C14_1 C13_1 C20_1 C30_1 1.0(3) . . . . ?
C12_1 C13_1 C20_1 C30_1 -177.89(18) . . . . ?
C19_1 O2_1 C21_1 C22_1 148.55(17) . . . . ?
O2_1 C21_1 C22_1 C23_1 -59.7(2) . . . . ?
C21_1 C22_1 C23_1 C24_1 -175.4(2) . . . . ?
C22_1 C23_1 C24_1 C25_1^a 49.1(5) . . . . ?
C22_1 C23_1 C24_1 C29_1 -172.0(2) . . . . ?
C22_1 C23_1 C24_1 C26_1^b 74.2(3) . . . . ?
C23_1 C24_1 C25_1^a C26_1^a -178.6(4) . . . . ?
C29_1 C24_1 C25_1^a C26_1^a 43.0(7) . . . . ?
C24_1 C25_1^a C26_1^a C27_1^a -56.0(10) . . . . ?
C25_1^a C26_1^a C27_1^a C28_1 61.1(11) . . . . ?
C27_1^b C25_1^b C26_1^b C24_1 -56.8(8) . . . . ?
C23_1 C24_1 C26_1^b C25_1^b 178.7(4) . . . . ?
C29_1 C24_1 C26_1^b C25_1^b 59.5(5) . . . . ?
C26_1^b C25_1^b C27_1^b C28_1 53.3(11) . . . . ?
C26_1^a C27_1^a C28_1 C29_1 -56.8(9) . . . . ?
C25_1^b C27_1^b C28_1 C29_1 -53.9(10) . . . . ?
C25_1^a C24_1 C29_1 C28_1 -36.0(5) . . . . ?
C23_1 C24_1 C29_1 C28_1 -177.6(3) . . . . ?
C26_1^b C24_1 C29_1 C28_1 -62.8(4) . . . . ?
C27_1^a C28_1 C29_1 C24_1 45.4(7) . . . . ?
C27_1^b C28_1 C29_1 C24_1 61.2(7) . . . . ?
C19_1 C20_1 C30_1 C31_1 -64.2(2) . . . . ?
C13_1 C20_1 C30_1 C31_1 118.4(2) . . . . ?
C20_1 C30_1 C31_1 C36_1 -70.2(2) . . . . ?
C20_1 C30_1 C31_1 C32_1 113.6(2) . . . . ?
C36_1 C31_1 C32_1 C37_1 -177.23(17) . . . . ?
C30_1 C31_1 C32_1 C37_1 -1.0(3) . . . . ?
C36_1 C31_1 C32_1 C33_1 2.0(3) . . . . ?
C30_1 C31_1 C32_1 C33_1 178.19(17) . . . . ?
C37_1 C32_1 C33_1 C34_1 176.09(16) . . . . ?
C31_1 C32_1 C33_1 C34_1 -3.2(3) . . . . ?
C37_1 C32_1 C33_1 C40_1 -1.1(3) . . . . ?
C31_1 C32_1 C33_1 C40_1 179.66(17) . . . . ?
C40_1 C33_1 C34_1 C35_1 179.36(18) . . . . ?
C32_1 C33_1 C34_1 C35_1 2.2(3) . . . . ?
C33_1 C34_1 C35_1 C36_1 0.0(3) . . . . ?
C41_1 O3_1 C36_1 C31_1 -174.88(16) . . . . ?
C41_1 O3_1 C36_1 C35_1 3.3(3) . . . . ?
C32_1 C31_1 C36_1 O3_1 178.45(16) . . . . ?
C30_1 C31_1 C36_1 O3_1 2.1(2) . . . . ?
C32_1 C31_1 C36_1 C35_1 0.2(3) . . . . ?
C30_1 C31_1 C36_1 C35_1 -176.15(17) . . . . ?
C34_1 C35_1 C36_1 O3_1 -179.37(18) . . . . ?
C34_1 C35_1 C36_1 C31_1 -1.3(3) . . . . ?
C33_1 C32_1 C37_1 C38_1 -1.9(3) . . . . ?
C31_1 C32_1 C37_1 C38_1 177.37(18) . . . . ?
C32_1 C37_1 C38_1 C39_1 1.8(3) . . . . ?
C50_1^a O4_1 C39_1 C40_1 177.8(2) . . . . ?
C50_1^b O4_1 C39_1 C40_1 148.5(3) . . . . ?
C50_1^a O4_1 C39_1 C38_1 -1.4(3) . . . . ?
C50_1^b O4_1 C39_1 C38_1 -30.7(4) . . . . ?
C37_1 C38_1 C39_1 C40_1 1.4(3) . . . . ?
C37_1 C38_1 C39_1 O4_1 -179.47(18) . . . . ?
O4_1 C39_1 C40_1 C33_1 176.54(17) . . . . ?
C38_1 C39_1 C40_1 C33_1 -4.2(3) . . . . ?
O4_1 C39_1 C40_1 C59_1 -2.9(3) . . . . ?
C38_1 C39_1 C40_1 C59_1 176.35(18) . . . . ?
C34_1 C33_1 C40_1 C39_1 -172.99(17) . . . . ?
C32_1 C33_1 C40_1 C39_1 4.1(3) . . . . ?
C34_1 C33_1 C40_1 C59_1 6.4(3) . . . . ?
C32_1 C33_1 C40_1 C59_1 -176.49(17) . . . . ?
C36_1 O3_1 C41_1 C42_1 -175.51(16) . . . . ?
O3_1 C41_1 C42_1 C43_1 -179.68(16) . . . . ?
C41_1 C42_1 C43_1 C44_1 -157.47(18) . . . . ?
C42_1 C43_1 C44_1 C49_1 -52.6(2) . . . . ?
C42_1 C43_1 C44_1 C45_1 72.0(2) . . . . ?
C49_1 C44_1 C45_1 C46_1 -52.1(3) . . . . ?
C43_1 C44_1 C45_1 C46_1 -177.3(2) . . . . ?
C44_1 C45_1 C46_1 C47_1 54.0(3) . . . . ?
C45_1 C46_1 C47_1 C48_1 -56.4(3) . . . . ?
C46_1 C47_1 C48_1 C49_1 57.4(3) . . . . ?
C45_1 C44_1 C49_1 C48_1 53.6(2) . . . . ?
C43_1 C44_1 C49_1 C48_1 178.81(18) . . . . ?
C47_1 C48_1 C49_1 C44_1 -56.7(3) . . . . ?
C39_1 O4_1 C50_1^a C51_1^a -172.2(2) . . . . ?
O4_1 C50_1^a C51_1^a C52_1^a -178.2(3) . . . . ?
C50_1^a C51_1^a C52_1^a C53_1^a -166.5(3) . . . . ?
C51_1^a C52_1^a C53_1^a C54_1^a 171.5(3) . . . . ?
C51_1^a C52_1^a C53_1^a C58_1^a -64.8(4) . . . . ?
C52_1^a C53_1^a C54_1^a C55_1^a -177.1(3) . . . . ?
C58_1^a C53_1^a C54_1^a C55_1^a 57.4(4) . . . . ?
C53_1^a C54_1^a C55_1^a C56_1^a -57.2(4) . . . . ?
C54_1^a C55_1^a C56_1^a C57_1^a 58.2(6) . . . . ?
C55_1^a C56_1^a C57_1^a C58_1^a -56.7(7) . . . . ?
C52_1^a C53_1^a C58_1^a C57_1^a 178.6(4) . . . . ?
C54_1^a C53_1^a C58_1^a C57_1^a -57.2(4) . . . . ?
C56_1^a C57_1^a C58_1^a C53_1^a 55.6(6) . . . . ?
C39_1 O4_1 C50_1^b C51_1^b -159.3(5) . . . . ?
O4_1 C50_1^b C51_1^b C52_1^b -61.7(8) . . . . ?
C50_1^b C51_1^b C52_1^b C53_1^b -169.7(7) . . . . ?
C51_1^b C52_1^b C53_1^b C58_1^b -157.5(9) . . . . ?
C51_1^b C52_1^b C53_1^b C54_1^b 75.5(9) . . . . ?
C58_1^b C53_1^b C54_1^b C55_1^b 55.1(12) . . . . ?
C52_1^b C53_1^b C54_1^b C55_1^b -179.3(8) . . . . ?
C53_1^b C54_1^b C55_1^b C56_1^b -55.3(17) . . . . ?
C54_1^b C55_1^b C56_1^b C57_1^b 48(3) . . . . ?
C55_1^b C56_1^b C57_1^b C58_1^b -45(3) . . . . ?
C54_1^b C53_1^b C58_1^b C57_1^b -46.1(15) . . . . ?
C52_1^b C53_1^b C58_1^b C57_1^b -172.1(12) . . . . ?
C56_1^b C57_1^b C58_1^b C53_1^b 44(3) . . . . ?
C39_1 C40_1 C59_1 C60_1 -118.9(2) . . . . ?
C33_1 C40_1 C59_1 C60_1 61.7(2) . . . . ?
C40_1 C59_1 C60_1 C64_1 -119.7(2) . . . . ?
C40_1 C59_1 C60_1 C61_1 62.5(2) . . . 2_655 ?
C61_1 C61_1 C62_1 C63_1 1.5(2) 2_655 . . . ?
C60_1 C61_1 C62_1 C63_1 178.90(17) 2_655 . . . ?
C61_1 C62_1 C63_1 C64_1 1.8(3) . . . . ?
C65_1 O5_1 C64_1 C60_1 -157.25(18) . . . . ?
C65_1 O5_1 C64_1 C63_1 24.6(3) . . . . ?
C61_1 C60_1 C64_1 O5_1 179.98(16) 2_655 . . . ?
C59_1 C60_1 C64_1 O5_1 2.1(3) . . . . ?
C61_1 C60_1 C64_1 C63_1 -1.9(3) 2_655 . . . ?
C59_1 C60_1 C64_1 C63_1 -179.78(17) . . . . ?
C62_1 C63_1 C64_1 O5_1 176.48(17) . . . . ?
C62_1 C63_1 C64_1 C60_1 -1.6(3) . . . . ?
C64_1 O5_1 C65_1 C66_1 169.66(17) . . . . ?
O5_1 C65_1 C66_1 C67_1 -67.2(2) . . . . ?
C65_1 C66_1 C67_1 C68_1 168.07(18) . . . . ?
C66_1 C67_1 C68_1 C73_1 162.16(19) . . . . ?
C66_1 C67_1 C68_1 C69_1 -75.0(2) . . . . ?
C67_1 C68_1 C69_1 C70_1 179.6(2) . . . . ?
C73_1 C68_1 C69_1 C70_1 -56.3(3) . . . . ?
C68_1 C69_1 C70_1 C71_1 58.0(3) . . . . ?
C69_1 C70_1 C71_1 C72_1 -56.0(3) . . . . ?
C70_1 C71_1 C72_1 C73_1 54.4(3) . . . . ?
C71_1 C72_1 C73_1 C68_1 -54.4(3) . . . . ?
C67_1 C68_1 C73_1 C72_1 178.9(2) . . . . ?
C69_1 C68_1 C73_1 C72_1 54.4(3) . . . . ?

_refine_diff_density_max         0.554
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.065



####################################################################### 
# 
# 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_Pr5-et-ces-DS1419
_database_code_depnum_ccdc_archive 'CCDC 2308582'
loop_
_audit_author_name
_audit_author_address
'Silvano Geremia'
;University of Trieste
Italy
;
_audit_update_record             
;
2023-11-16 deposited with the CCDC.	2024-02-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C135 H180 O10, C H2 Cl2'
_chemical_formula_sum            'C136 H182 Cl2 O10'
_chemical_formula_weight         2047.71

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 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1472 0.1563 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   31.745(6)
_cell_length_b                   19.342(4)
_cell_length_c                   21.190(4)
_cell_angle_alpha                90
_cell_angle_beta                 116.37(3)
_cell_angle_gamma                90
_cell_volume                     11657(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    45654
_cell_measurement_theta_min      1.254
_cell_measurement_theta_max      29.615

_exptl_crystal_description       prism
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_F_000             4448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.110
_shelx_estimated_absorpt_T_min   0.989
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.700
_diffrn_radiation_type           synchrotron
_diffrn_source                   ?
_diffrn_measurement_device_type  'Dectris Pilatus 2M'
_diffrn_measurement_method       'Rotating Crystal'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            108323
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.254
_diffrn_reflns_theta_max         29.615
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             16844
_reflns_number_gt                12333
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.1026P)²+10.6896P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00172(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         16844
_refine_ls_number_parameters     669
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0634
_refine_ls_wR_factor_ref         0.1928
_refine_ls_wR_factor_gt          0.1732
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1_1 O 0.61819(4) 0.88710(6) 0.49500(6) 0.0268(2) Uani 1 1 d . . . . .
O2_1 O 0.46786(4) 0.55339(6) 0.39403(6) 0.0241(2) Uani 1 1 d . . . . .
O3_1 O 0.59814(4) 0.59605(6) 0.37057(6) 0.0243(2) Uani 1 1 d . . . . .
O4_1 O 0.42489(4) 0.89459(7) 0.35168(6) 0.0266(2) Uani 1 1 d . . . . .
O5_1 O 0.47259(4) 0.24692(6) 0.34667(6) 0.0286(2) Uani 1 1 d . . . . .
C1_1 C 0.73047(5) 0.98224(9) 0.53395(9) 0.0281(3) Uani 1 1 d . . . . .
H1_1 H 0.748686 0.963632 0.582687 0.034 Uiso 1 1 calc R U . . .
C2_1 C 0.74812(6) 0.94624(10) 0.48609(11) 0.0338(4) Uani 1 1 d . . . . .
H2A_1 H 0.728693 0.960981 0.436808 0.041 Uiso 1 1 calc R U . . .
H2B_1 H 0.744408 0.895630 0.488539 0.041 Uiso 1 1 calc R U . . .
C3_1 C 0.79969(7) 0.96273(11) 0.50680(13) 0.0426(5) Uani 1 1 d . . . . .
H3A_1 H 0.819549 0.942867 0.553829 0.051 Uiso 1 1 calc R U . . .
H3B_1 H 0.808969 0.940902 0.472592 0.051 Uiso 1 1 calc R U . . .
C4_1 C 0.80830(6) 1.04009(11) 0.50861(12) 0.0403(4) Uani 1 1 d . . . . .
H4A_1 H 0.791270 1.059299 0.460489 0.048 Uiso 1 1 calc R U . . .
H4B_1 H 0.842285 1.048891 0.525122 0.048 Uiso 1 1 calc R U . . .
C5_1 C 0.79167(7) 1.07597(12) 0.55749(12) 0.0411(4) Uani 1 1 d . . . . .
H5A_1 H 0.795813 1.126554 0.555756 0.049 Uiso 1 1 calc R U . . .
H5B_1 H 0.811014 1.060343 0.606486 0.049 Uiso 1 1 calc R U . . .
C6_1 C 0.73993(6) 1.05987(10) 0.53606(10) 0.0326(4) Uani 1 1 d . . . . .
H6A_1 H 0.730486 1.082022 0.569940 0.039 Uiso 1 1 calc R U . . .
H6B_1 H 0.720430 1.079871 0.488962 0.039 Uiso 1 1 calc R U . . .
C7_1 C 0.67825(5) 0.96807(9) 0.51135(9) 0.0278(3) Uani 1 1 d . . . . .
H7A_1 H 0.667432 0.997892 0.539239 0.033 Uiso 1 1 calc R U . . .
H7B_1 H 0.660102 0.980921 0.461172 0.033 Uiso 1 1 calc R U . . .
C8_1 C 0.66783(5) 0.89370(9) 0.52067(9) 0.0271(3) Uani 1 1 d . . . . .
H8A_1 H 0.679031 0.862857 0.493998 0.033 Uiso 1 1 calc R U . . .
H8B_1 H 0.684012 0.880686 0.571060 0.033 Uiso 1 1 calc R U . . .
C9_1 C 0.59894(5) 0.82171(8) 0.48261(8) 0.0234(3) Uani 1 1 d . . . . .
C10_1 C 0.62663(5) 0.76179(9) 0.51053(8) 0.0248(3) Uani 1 1 d . . . . .
H10_1 H 0.659442 0.766301 0.539682 0.030 Uiso 1 1 calc R U . . .
C11_1 C 0.60670(5) 0.69761(9) 0.49602(8) 0.0238(3) Uani 1 1 d . . . . .
H11_1 H 0.626163 0.658057 0.513866 0.029 Uiso 1 1 calc R U . . .
C12_1 C 0.55741(5) 0.68854(8) 0.45476(8) 0.0218(3) Uani 1 1 d . . . . .
C13_1 C 0.52982(5) 0.74976(8) 0.42993(8) 0.0222(3) Uani 1 1 d . . . . .
C14_1 C 0.55093(5) 0.81692(8) 0.44166(8) 0.0222(3) Uani 1 1 d . . . . .
C15_1 C 0.53565(5) 0.62197(8) 0.43965(8) 0.0214(3) Uani 1 1 d . . . . .
C16_1 C 0.48700(5) 0.61857(8) 0.40455(8) 0.0220(3) Uani 1 1 d . . . . .
C17_1 C 0.45950(5) 0.67884(9) 0.38306(8) 0.0244(3) Uani 1 1 d . . . . .
H17_1 H 0.426185 0.675287 0.360298 0.029 Uiso 1 1 calc R U . . .
C18_1 C 0.48025(5) 0.74243(9) 0.39462(8) 0.0238(3) Uani 1 1 d . . . . .
H18_1 H 0.461111 0.782532 0.378689 0.029 Uiso 1 1 calc R U . . .
C19_1 C 0.56245(5) 0.55471(8) 0.46293(8) 0.0224(3) Uani 1 1 d . . . . .
H19A_1 H 0.550398 0.529059 0.491965 0.027 Uiso 1 1 calc R U . . .
H19B_1 H 0.595939 0.565476 0.493329 0.027 Uiso 1 1 calc R U . . .
C20_1 C 0.55952(5) 0.50785(8) 0.40356(8) 0.0218(3) Uani 1 1 d . . . . .
C21_1 C 0.57796(5) 0.53102(8) 0.35977(8) 0.0231(3) Uani 1 1 d . . . . .
C22_1 C 0.58016(5) 0.48777(9) 0.30779(8) 0.0256(3) Uani 1 1 d . . . . .
H22_1 H 0.595734 0.503401 0.281152 0.031 Uiso 1 1 calc R U . . .
C23_1 C 0.56016(5) 0.42370(9) 0.29536(8) 0.0247(3) Uani 1 1 d . . . . .
H23_1 H 0.561681 0.395388 0.259800 0.030 Uiso 1 1 calc R U . . .
C24_1 C 0.53704(5) 0.39875(8) 0.33496(8) 0.0225(3) Uani 1 1 d . . . . .
C25_1 C 0.53996(5) 0.43985(8) 0.39296(8) 0.0216(3) Uani 1 1 d . . . . .
C26_1 C 0.52169(5) 0.88190(9) 0.41331(8) 0.0244(3) Uani 1 1 d . . . . .
H26A_1 H 0.500236 0.886427 0.435580 0.029 Uiso 1 1 calc R U . . .
H26B_1 H 0.543121 0.922235 0.428223 0.029 Uiso 1 1 calc R U . . .
C27_1 C 0.49253(5) 0.88536(8) 0.33399(8) 0.0237(3) Uani 1 1 d . . . . .
C28_1 C 0.44400(5) 0.89179(8) 0.30480(8) 0.0240(3) Uani 1 1 d . . . . .
C29_1 C 0.41640(5) 0.89515(9) 0.23171(9) 0.0251(3) Uani 1 1 d . . . . .
H29_1 H 0.383329 0.900795 0.213295 0.030 Uiso 1 1 calc R U . . .
C30_1 C 0.43654(5) 0.89038(9) 0.18639(9) 0.0249(3) Uani 1 1 d . . . . .
H30_1 H 0.417180 0.890281 0.136975 0.030 Uiso 1 1 calc R U . . .
C31_1 C 0.48617(5) 0.88558(8) 0.21293(8) 0.0237(3) Uani 1 1 d . . . . .
C32_1 C 0.41774(5) 0.54920(9) 0.36373(9) 0.0250(3) Uani 1 1 d . . . . .
H32A_1 H 0.403662 0.576275 0.319508 0.030 Uiso 1 1 calc R U . . .
H32B_1 H 0.406506 0.568743 0.396718 0.030 Uiso 1 1 calc R U . . .
C33_1 C 0.40299(5) 0.47447(9) 0.34869(8) 0.0241(3) Uani 1 1 d . . . . .
H33A_1 H 0.412811 0.449402 0.393774 0.029 Uiso 1 1 calc R U . . .
H33B_1 H 0.419121 0.453003 0.322955 0.029 Uiso 1 1 calc R U . . .
C34_1 C 0.34971(5) 0.46729(9) 0.30488(9) 0.0265(3) Uani 1 1 d . . . . .
H34_1 H 0.340583 0.492588 0.259511 0.032 Uiso 1 1 calc R U . . .
C35_1 C 0.32265(6) 0.49936(10) 0.34224(10) 0.0338(4) Uani 1 1 d . . . . .
H35A_1 H 0.334606 0.479639 0.390213 0.041 Uiso 1 1 calc R U . . .
H35B_1 H 0.328554 0.549796 0.347001 0.041 Uiso 1 1 calc R U . . .
C36_1 C 0.26976(6) 0.48665(12) 0.30279(12) 0.0419(5) Uani 1 1 d . . . . .
H36A_1 H 0.254326 0.504663 0.331036 0.050 Uiso 1 1 calc R U . . .
H36B_1 H 0.256865 0.512016 0.257511 0.050 Uiso 1 1 calc R U . . .
C37_1 C 0.25885(7) 0.41020(12) 0.28864(12) 0.0416(5) Uani 1 1 d . . . . .
H37A_1 H 0.269249 0.385286 0.333913 0.050 Uiso 1 1 calc R U . . .
H37B_1 H 0.224469 0.403731 0.261399 0.050 Uiso 1 1 calc R U . . .
C38_1 C 0.28350(7) 0.38040(12) 0.24775(11) 0.0413(4) Uani 1 1 d . . . . .
H38A_1 H 0.271393 0.402963 0.201038 0.050 Uiso 1 1 calc R U . . .
H38B_1 H 0.276734 0.330299 0.240224 0.050 Uiso 1 1 calc R U . . .
C39_1 C 0.33659(6) 0.39151(10) 0.28764(10) 0.0335(4) Uani 1 1 d . . . . .
H39A_1 H 0.348981 0.364632 0.331994 0.040 Uiso 1 1 calc R U . . .
H39B_1 H 0.351671 0.373728 0.258819 0.040 Uiso 1 1 calc R U . . .
C40_1 C 0.57605(5) 0.64244(9) 0.31196(8) 0.0262(3) Uani 1 1 d . . . . .
H40A_1 H 0.543592 0.652908 0.304264 0.031 Uiso 1 1 calc R U . . .
H40B_1 H 0.574546 0.620882 0.268631 0.031 Uiso 1 1 calc R U . . .
C41_1 C 0.60483(6) 0.70842(9) 0.32834(9) 0.0273(3) Uani 1 1 d . . . . .
H41A_1 H 0.602292 0.732233 0.367868 0.033 Uiso 1 1 calc R U . . .
H41B_1 H 0.590953 0.739224 0.286782 0.033 Uiso 1 1 calc R U . . .
C42_1 C 0.65712(5) 0.69810(9) 0.34780(9) 0.0260(3) Uani 1 1 d . . . . .
H42_1 H 0.670151 0.664067 0.387389 0.031 Uiso 1 1 calc R U . . .
C43_1 C 0.66449(6) 0.66886(10) 0.28672(10) 0.0327(4) Uani 1 1 d . . . . .
H43A_1 H 0.648339 0.699038 0.245088 0.039 Uiso 1 1 calc R U . . .
H43B_1 H 0.649801 0.622531 0.274605 0.039 Uiso 1 1 calc R U . . .
C44_1 C 0.71630(6) 0.66276(11) 0.30280(11) 0.0373(4) Uani 1 1 d . . . . .
H44A_1 H 0.731497 0.626864 0.339243 0.045 Uiso 1 1 calc R U . . .
H44B_1 H 0.718658 0.648124 0.259711 0.045 Uiso 1 1 calc R U . . .
C45_1 C 0.74202(6) 0.73103(10) 0.32857(10) 0.0322(4) Uani 1 1 d . . . . .
H45A_1 H 0.775848 0.724595 0.341763 0.039 Uiso 1 1 calc R U . . .
H45B_1 H 0.729359 0.765603 0.290179 0.039 Uiso 1 1 calc R U . . .
C46_1 C 0.73623(6) 0.75737(10) 0.39181(10) 0.0333(4) Uani 1 1 d . . . . .
H46A_1 H 0.752268 0.802536 0.406911 0.040 Uiso 1 1 calc R U . . .
H46B_1 H 0.751039 0.724477 0.431435 0.040 Uiso 1 1 calc R U . . .
C47_1 C 0.68428(6) 0.76546(10) 0.37347(10) 0.0315(4) Uani 1 1 d . . . . .
H47A_1 H 0.681324 0.781690 0.415631 0.038 Uiso 1 1 calc R U . . .
H47B_1 H 0.670252 0.801071 0.336354 0.038 Uiso 1 1 calc R U . . .
C48_1 C 0.51132(5) 0.33538(8) 0.31728(8) 0.0225(3) Uani 1 1 d . . . . .
C49_1 C 0.49488(5) 0.30960(8) 0.36329(8) 0.0239(3) Uani 1 1 d . . . . .
C50_1 C 0.50102(6) 0.34701(9) 0.42394(8) 0.0244(3) Uani 1 1 d . . . . .
H50_1 H 0.490744 0.327734 0.455967 0.029 Uiso 1 1 calc R U . . .
C51_1 C 0.52166(5) 0.41080(9) 0.43688(8) 0.0236(3) Uani 1 1 d . . . . .
H51_1 H 0.523773 0.436345 0.476480 0.028 Uiso 1 1 calc R U . . .
C52_1 C 0.500000 0.29513(12) 0.250000 0.0269(4) Uani 1 2 d S T P . .
H52A_1 H 0.527136 0.264724 0.258795 0.032 Uiso 0.5 1 calc R U P . .
H52B_1 H 0.472866 0.264719 0.241205 0.032 Uiso 0.5 1 calc R U P . .
C53_1 C 0.37487(5) 0.89342(9) 0.32501(9) 0.0272(3) Uani 1 1 d . . . . .
H53A_1 H 0.361740 0.850734 0.297455 0.033 Uiso 1 1 calc R U . . .
H53B_1 H 0.360646 0.933821 0.294144 0.033 Uiso 1 1 calc R U . . .
C54_1 C 0.36486(6) 0.89575(9) 0.38843(9) 0.0287(3) Uani 1 1 d . . . . .
H54A_1 H 0.330706 0.903054 0.371744 0.034 Uiso 1 1 calc R U . . .
H54B_1 H 0.381303 0.936243 0.417518 0.034 Uiso 1 1 calc R U . . .
C55_1 C 0.37942(6) 0.83159(9) 0.43508(10) 0.0301(3) Uani 1 1 d . . . . .
H55_1 H 0.412106 0.819188 0.443637 0.036 Uiso 1 1 calc R U . . .
C56_1 C 0.38030(7) 0.84625(11) 0.50650(10) 0.0352(4) Uani 1 1 d . . . . .
H56A_1 H 0.402442 0.884626 0.529736 0.042 Uiso 1 1 calc R U . . .
H56B_1 H 0.348616 0.861163 0.499166 0.042 Uiso 1 1 calc R U . . .
C57_1 C 0.39509(8) 0.78315(12) 0.55458(12) 0.0426(5) Uani 1 1 d . . . . .
H57A_1 H 0.428063 0.771198 0.566256 0.051 Uiso 1 1 calc R U . . .
H57B_1 H 0.393474 0.794259 0.599058 0.051 Uiso 1 1 calc R U . . .
C58_1 C 0.36366(9) 0.72147(12) 0.51980(13) 0.0465(5) Uani 1 1 d . . . . .
H58A_1 H 0.375322 0.680565 0.550872 0.056 Uiso 1 1 calc R U . . .
H58B_1 H 0.331302 0.731412 0.512921 0.056 Uiso 1 1 calc R U . . .
C59_1 C 0.36296(11) 0.70588(12) 0.44936(14) 0.0551(6) Uani 1 1 d . . . . .
H59A_1 H 0.340803 0.667463 0.426334 0.066 Uiso 1 1 calc R U . . .
H59B_1 H 0.394672 0.690912 0.456867 0.066 Uiso 1 1 calc R U . . .
C60_1 C 0.34806(9) 0.76946(12) 0.40102(12) 0.0462(5) Uani 1 1 d . . . . .
H60A_1 H 0.349456 0.758178 0.356419 0.055 Uiso 1 1 calc R U . . .
H60B_1 H 0.315118 0.781386 0.389563 0.055 Uiso 1 1 calc R U . . .
C61_1 C 0.45433(8) 0.21963(10) 0.39216(10) 0.0355(4) Uani 1 1 d . . . . .
H61A_1 H 0.430810 0.251708 0.394658 0.043 Uiso 1 1 calc R U . . .
H61B_1 H 0.479978 0.213271 0.440279 0.043 Uiso 1 1 calc R U . . .
C62_1 C 0.43167(9) 0.15081(11) 0.36184(12) 0.0429(5) Uani 1 1 d . . . . .
H62A_1 H 0.416120 0.133142 0.390061 0.052 Uiso 1 1 calc R U . . .
H62B_1 H 0.456696 0.117575 0.366942 0.052 Uiso 1 1 calc R U . . .
C63_1 C 0.39571(8) 0.15276(11) 0.28497(12) 0.0423(5) Uani 1 1 d . . . . .
H63_1 H 0.412897 0.165243 0.256848 0.051 Uiso 1 1 calc R U . . .
C64_1 C 0.37366(9) 0.08169(13) 0.25981(15) 0.0551(7) Uani 1 1 d . . . . .
H64A_1 H 0.398801 0.047860 0.267039 0.066 Uiso 1 1 calc R U . . .
H64B_1 H 0.357804 0.066724 0.288545 0.066 Uiso 1 1 calc R U . . .
C65_1 C 0.33814(10) 0.08183(16) 0.18237(17) 0.0683(9) Uani 1 1 d . . . . .
H65A_1 H 0.354619 0.091089 0.153057 0.082 Uiso 1 1 calc R U . . .
H65B_1 H 0.323242 0.035690 0.169371 0.082 Uiso 1 1 calc R U . . .
C66_1 C 0.30075(10) 0.13575(19) 0.1676(2) 0.0786(11) Uani 1 1 d . . . . .
H66A_1 H 0.282068 0.123782 0.193020 0.094 Uiso 1 1 calc R U . . .
H66B_1 H 0.279272 0.136359 0.116523 0.094 Uiso 1 1 calc R U . . .
C67_1 C 0.32255(11) 0.20755(18) 0.19069(18) 0.0752(9) Uani 1 1 d . . . . .
H67A_1 H 0.297486 0.241781 0.182688 0.090 Uiso 1 1 calc R U . . .
H67B_1 H 0.338913 0.221489 0.162363 0.090 Uiso 1 1 calc R U . . .
C68_1 C 0.35756(9) 0.20628(14) 0.26901(15) 0.0572(6) Uani 1 1 d . . . . .
H68A_1 H 0.372188 0.252483 0.283065 0.069 Uiso 1 1 calc R U . . .
H68B_1 H 0.340457 0.196120 0.297247 0.069 Uiso 1 1 calc R U . . .
Cl1_2 Cl 0.53523(4) 1.09707(7) 0.32201(6) 0.1049(4) Uani 1 1 d . . . . .
C1_2 C 0.500000 1.0473(2) 0.250000 0.0540(8) Uani 1 2 d S T P . .
H1A_2 H 0.520159 1.017198 0.237072 0.065 Uiso 0.5 1 calc R U P . .
H1B_2 H 0.479842 1.017197 0.262929 0.065 Uiso 0.5 1 calc R U P . .


_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_1 C9_1 1.3782(19) . ?
O1_1 C8_1 1.4262(18) . ?
O2_1 C16_1 1.3740(19) . ?
O2_1 C32_1 1.4293(17) . ?
O3_1 C21_1 1.3836(19) . ?
O3_1 C40_1 1.437(2) . ?
O4_1 C28_1 1.3758(18) . ?
O4_1 C53_1 1.4297(18) . ?
O5_1 C49_1 1.369(2) . ?
O5_1 C61_1 1.4284(19) . ?
C1_1 C2_1 1.527(2) . ?
C1_1 C6_1 1.528(3) . ?
C1_1 C7_1 1.532(2) . ?
C1_1 H1_1 1.0000 . ?
C2_1 C3_1 1.528(2) . ?
C2_1 H2A_1 0.9900 . ?
C2_1 H2B_1 0.9900 . ?
C3_1 C4_1 1.519(3) . ?
C3_1 H3A_1 0.9900 . ?
C3_1 H3B_1 0.9900 . ?
C4_1 C5_1 1.523(3) . ?
C4_1 H4A_1 0.9900 . ?
C4_1 H4B_1 0.9900 . ?
C5_1 C6_1 1.529(2) . ?
C5_1 H5A_1 0.9900 . ?
C5_1 H5B_1 0.9900 . ?
C6_1 H6A_1 0.9900 . ?
C6_1 H6B_1 0.9900 . ?
C7_1 C8_1 1.509(2) . ?
C7_1 H7A_1 0.9900 . ?
C7_1 H7B_1 0.9900 . ?
C8_1 H8A_1 0.9900 . ?
C8_1 H8B_1 0.9900 . ?
C9_1 C14_1 1.382(2) . ?
C9_1 C10_1 1.415(2) . ?
C10_1 C11_1 1.365(2) . ?
C10_1 H10_1 0.9500 . ?
C11_1 C12_1 1.424(2) . ?
C11_1 H11_1 0.9500 . ?
C12_1 C13_1 1.427(2) . ?
C12_1 C15_1 1.429(2) . ?
C13_1 C18_1 1.418(2) . ?
C13_1 C14_1 1.432(2) . ?
C14_1 C26_1 1.519(2) . ?
C15_1 C16_1 1.387(2) . ?
C15_1 C19_1 1.512(2) . ?
C16_1 C17_1 1.405(2) . ?
C17_1 C18_1 1.365(2) . ?
C17_1 H17_1 0.9500 . ?
C18_1 H18_1 0.9500 . ?
C19_1 C20_1 1.520(2) . ?
C19_1 H19A_1 0.9900 . ?
C19_1 H19B_1 0.9900 . ?
C20_1 C21_1 1.374(2) . ?
C20_1 C25_1 1.429(2) . ?
C21_1 C22_1 1.409(2) . ?
C22_1 C23_1 1.364(2) . ?
C22_1 H22_1 0.9500 . ?
C23_1 C24_1 1.422(2) . ?
C23_1 H23_1 0.9500 . ?
C24_1 C48_1 1.428(2) . ?
C24_1 C25_1 1.432(2) . ?
C25_1 C51_1 1.414(2) . ?
C26_1 C27_1 1.518(2) . ?
C26_1 H26A_1 0.9900 . ?
C26_1 H26B_1 0.9900 . ?
C27_1 C28_1 1.387(2) . ?
C27_1 C31_1_$1 1.430(2) 2_655 ?
C28_1 C29_1 1.402(2) . ?
C29_1 C30_1 1.373(2) . ?
C29_1 H29_1 0.9500 . ?
C30_1 C31_1 1.421(2) . ?
C30_1 H30_1 0.9500 . ?
C31_1 C31_1_$1 1.419(3) 2_655 ?
C32_1 C33_1 1.509(2) . ?
C32_1 H32A_1 0.9900 . ?
C32_1 H32B_1 0.9900 . ?
C33_1 C34_1 1.532(2) . ?
C33_1 H33A_1 0.9900 . ?
C33_1 H33B_1 0.9900 . ?
C34_1 C39_1 1.523(2) . ?
C34_1 C35_1 1.534(2) . ?
C34_1 H34_1 1.0000 . ?
C35_1 C36_1 1.527(2) . ?
C35_1 H35A_1 0.9900 . ?
C35_1 H35B_1 0.9900 . ?
C36_1 C37_1 1.518(3) . ?
C36_1 H36A_1 0.9900 . ?
C36_1 H36B_1 0.9900 . ?
C37_1 C38_1 1.516(3) . ?
C37_1 H37A_1 0.9900 . ?
C37_1 H37B_1 0.9900 . ?
C38_1 C39_1 1.528(3) . ?
C38_1 H38A_1 0.9900 . ?
C38_1 H38B_1 0.9900 . ?
C39_1 H39A_1 0.9900 . ?
C39_1 H39B_1 0.9900 . ?
C40_1 C41_1 1.517(2) . ?
C40_1 H40A_1 0.9900 . ?
C40_1 H40B_1 0.9900 . ?
C41_1 C42_1 1.535(2) . ?
C41_1 H41A_1 0.9900 . ?
C41_1 H41B_1 0.9900 . ?
C42_1 C43_1 1.523(2) . ?
C42_1 C47_1 1.523(2) . ?
C42_1 H42_1 1.0000 . ?
C43_1 C44_1 1.529(2) . ?
C43_1 H43A_1 0.9900 . ?
C43_1 H43B_1 0.9900 . ?
C44_1 C45_1 1.521(3) . ?
C44_1 H44A_1 0.9900 . ?
C44_1 H44B_1 0.9900 . ?
C45_1 C46_1 1.519(3) . ?
C45_1 H45A_1 0.9900 . ?
C45_1 H45B_1 0.9900 . ?
C46_1 C47_1 1.525(2) . ?
C46_1 H46A_1 0.9900 . ?
C46_1 H46B_1 0.9900 . ?
C47_1 H47A_1 0.9900 . ?
C47_1 H47B_1 0.9900 . ?
C48_1 C49_1 1.387(2) . ?
C48_1 C52_1 1.5206(19) . ?
C49_1 C50_1 1.411(2) . ?
C50_1 C51_1 1.367(2) . ?
C50_1 H50_1 0.9500 . ?
C51_1 H51_1 0.9500 . ?
C52_1 H52A_1 0.9900 . ?
C52_1 H52B_1 0.9900 . ?
C53_1 C54_1 1.513(2) . ?
C53_1 H53A_1 0.9900 . ?
C53_1 H53B_1 0.9900 . ?
C54_1 C55_1 1.525(2) . ?
C54_1 H54A_1 0.9900 . ?
C54_1 H54B_1 0.9900 . ?
C55_1 C60_1 1.522(3) . ?
C55_1 C56_1 1.528(3) . ?
C55_1 H55_1 1.0000 . ?
C56_1 C57_1 1.524(3) . ?
C56_1 H56A_1 0.9900 . ?
C56_1 H56B_1 0.9900 . ?
C57_1 C58_1 1.519(3) . ?
C57_1 H57A_1 0.9900 . ?
C57_1 H57B_1 0.9900 . ?
C58_1 C59_1 1.513(3) . ?
C58_1 H58A_1 0.9900 . ?
C58_1 H58B_1 0.9900 . ?
C59_1 C60_1 1.535(3) . ?
C59_1 H59A_1 0.9900 . ?
C59_1 H59B_1 0.9900 . ?
C60_1 H60A_1 0.9900 . ?
C60_1 H60B_1 0.9900 . ?
C61_1 C62_1 1.514(3) . ?
C61_1 H61A_1 0.9900 . ?
C61_1 H61B_1 0.9900 . ?
C62_1 C63_1 1.518(3) . ?
C62_1 H62A_1 0.9900 . ?
C62_1 H62B_1 0.9900 . ?
C63_1 C68_1 1.513(4) . ?
C63_1 C64_1 1.527(3) . ?
C63_1 H63_1 1.0000 . ?
C64_1 C65_1 1.523(4) . ?
C64_1 H64A_1 0.9900 . ?
C64_1 H64B_1 0.9900 . ?
C65_1 C66_1 1.505(5) . ?
C65_1 H65A_1 0.9900 . ?
C65_1 H65B_1 0.9900 . ?
C66_1 C67_1 1.532(4) . ?
C66_1 H66A_1 0.9900 . ?
C66_1 H66B_1 0.9900 . ?
C67_1 C68_1 1.534(4) . ?
C67_1 H67A_1 0.9900 . ?
C67_1 H67B_1 0.9900 . ?
C68_1 H68A_1 0.9900 . ?
C68_1 H68B_1 0.9900 . ?
Cl1_2 C1_2 1.729(2) . ?
C1_2 H1A_2 0.9900 . ?
C1_2 H1B_2 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
C9_1 O1_1 C8_1 118.42(12) . . ?
C16_1 O2_1 C32_1 116.66(12) . . ?
C21_1 O3_1 C40_1 114.35(12) . . ?
C28_1 O4_1 C53_1 118.84(13) . . ?
C49_1 O5_1 C61_1 118.17(13) . . ?
C2_1 C1_1 C6_1 110.01(14) . . ?
C2_1 C1_1 C7_1 112.10(15) . . ?
C6_1 C1_1 C7_1 110.87(14) . . ?
C2_1 C1_1 H1_1 107.9 . . ?
C6_1 C1_1 H1_1 107.9 . . ?
C7_1 C1_1 H1_1 107.9 . . ?
C1_1 C2_1 C3_1 112.11(17) . . ?
C1_1 C2_1 H2A_1 109.2 . . ?
C3_1 C2_1 H2A_1 109.2 . . ?
C1_1 C2_1 H2B_1 109.2 . . ?
C3_1 C2_1 H2B_1 109.2 . . ?
H2A_1 C2_1 H2B_1 107.9 . . ?
C4_1 C3_1 C2_1 111.76(15) . . ?
C4_1 C3_1 H3A_1 109.3 . . ?
C2_1 C3_1 H3A_1 109.3 . . ?
C4_1 C3_1 H3B_1 109.3 . . ?
C2_1 C3_1 H3B_1 109.3 . . ?
H3A_1 C3_1 H3B_1 107.9 . . ?
C3_1 C4_1 C5_1 110.69(16) . . ?
C3_1 C4_1 H4A_1 109.5 . . ?
C5_1 C4_1 H4A_1 109.5 . . ?
C3_1 C4_1 H4B_1 109.5 . . ?
C5_1 C4_1 H4B_1 109.5 . . ?
H4A_1 C4_1 H4B_1 108.1 . . ?
C4_1 C5_1 C6_1 110.88(17) . . ?
C4_1 C5_1 H5A_1 109.5 . . ?
C6_1 C5_1 H5A_1 109.5 . . ?
C4_1 C5_1 H5B_1 109.5 . . ?
C6_1 C5_1 H5B_1 109.5 . . ?
H5A_1 C5_1 H5B_1 108.1 . . ?
C1_1 C6_1 C5_1 112.34(16) . . ?
C1_1 C6_1 H6A_1 109.1 . . ?
C5_1 C6_1 H6A_1 109.1 . . ?
C1_1 C6_1 H6B_1 109.1 . . ?
C5_1 C6_1 H6B_1 109.1 . . ?
H6A_1 C6_1 H6B_1 107.9 . . ?
C8_1 C7_1 C1_1 113.54(14) . . ?
C8_1 C7_1 H7A_1 108.9 . . ?
C1_1 C7_1 H7A_1 108.9 . . ?
C8_1 C7_1 H7B_1 108.9 . . ?
C1_1 C7_1 H7B_1 108.9 . . ?
H7A_1 C7_1 H7B_1 107.7 . . ?
O1_1 C8_1 C7_1 107.74(13) . . ?
O1_1 C8_1 H8A_1 110.2 . . ?
C7_1 C8_1 H8A_1 110.2 . . ?
O1_1 C8_1 H8B_1 110.2 . . ?
C7_1 C8_1 H8B_1 110.2 . . ?
H8A_1 C8_1 H8B_1 108.5 . . ?
O1_1 C9_1 C14_1 116.94(14) . . ?
O1_1 C9_1 C10_1 122.09(13) . . ?
C14_1 C9_1 C10_1 120.96(14) . . ?
C11_1 C10_1 C9_1 120.72(14) . . ?
C11_1 C10_1 H10_1 119.6 . . ?
C9_1 C10_1 H10_1 119.6 . . ?
C10_1 C11_1 C12_1 121.55(15) . . ?
C10_1 C11_1 H11_1 119.2 . . ?
C12_1 C11_1 H11_1 119.2 . . ?
C11_1 C12_1 C13_1 116.81(14) . . ?
C11_1 C12_1 C15_1 122.59(14) . . ?
C13_1 C12_1 C15_1 120.59(13) . . ?
C18_1 C13_1 C12_1 117.84(14) . . ?
C18_1 C13_1 C14_1 120.43(14) . . ?
C12_1 C13_1 C14_1 121.71(13) . . ?
C9_1 C14_1 C13_1 118.06(14) . . ?
C9_1 C14_1 C26_1 120.17(14) . . ?
C13_1 C14_1 C26_1 121.71(13) . . ?
C16_1 C15_1 C12_1 118.38(14) . . ?
C16_1 C15_1 C19_1 117.74(14) . . ?
C12_1 C15_1 C19_1 123.81(13) . . ?
O2_1 C16_1 C15_1 115.94(14) . . ?
O2_1 C16_1 C17_1 122.83(13) . . ?
C15_1 C16_1 C17_1 121.21(14) . . ?
C18_1 C17_1 C16_1 120.56(13) . . ?
C18_1 C17_1 H17_1 119.7 . . ?
C16_1 C17_1 H17_1 119.7 . . ?
C17_1 C18_1 C13_1 121.25(15) . . ?
C17_1 C18_1 H18_1 119.4 . . ?
C13_1 C18_1 H18_1 119.4 . . ?
C15_1 C19_1 C20_1 115.11(13) . . ?
C15_1 C19_1 H19A_1 108.5 . . ?
C20_1 C19_1 H19A_1 108.5 . . ?
C15_1 C19_1 H19B_1 108.5 . . ?
C20_1 C19_1 H19B_1 108.5 . . ?
H19A_1 C19_1 H19B_1 107.5 . . ?
C21_1 C20_1 C25_1 118.68(14) . . ?
C21_1 C20_1 C19_1 118.49(14) . . ?
C25_1 C20_1 C19_1 122.79(13) . . ?
C20_1 C21_1 O3_1 119.31(14) . . ?
C20_1 C21_1 C22_1 121.21(15) . . ?
O3_1 C21_1 C22_1 119.28(13) . . ?
C23_1 C22_1 C21_1 120.66(14) . . ?
C23_1 C22_1 H22_1 119.7 . . ?
C21_1 C22_1 H22_1 119.7 . . ?
C22_1 C23_1 C24_1 120.83(14) . . ?
C22_1 C23_1 H23_1 119.6 . . ?
C24_1 C23_1 H23_1 119.6 . . ?
C23_1 C24_1 C48_1 121.43(14) . . ?
C23_1 C24_1 C25_1 117.68(14) . . ?
C48_1 C24_1 C25_1 120.89(13) . . ?
C51_1 C25_1 C20_1 122.62(14) . . ?
C51_1 C25_1 C24_1 117.11(14) . . ?
C20_1 C25_1 C24_1 120.25(13) . . ?
C27_1 C26_1 C14_1 116.07(13) . . ?
C27_1 C26_1 H26A_1 108.3 . . ?
C14_1 C26_1 H26A_1 108.3 . . ?
C27_1 C26_1 H26B_1 108.3 . . ?
C14_1 C26_1 H26B_1 108.3 . . ?
H26A_1 C26_1 H26B_1 107.4 . . ?
C28_1 C27_1 C31_1_$1 117.67(14) . 2_655 ?
C28_1 C27_1 C26_1 120.54(14) . . ?
C31_1 C27_1 C26_1 121.73(13) 2_655 . ?
O4_1 C28_1 C27_1 116.10(14) . . ?
O4_1 C28_1 C29_1 122.43(13) . . ?
C27_1 C28_1 C29_1 121.47(14) . . ?
C30_1 C29_1 C28_1 120.86(14) . . ?
C30_1 C29_1 H29_1 119.6 . . ?
C28_1 C29_1 H29_1 119.6 . . ?
C29_1 C30_1 C31_1 120.43(15) . . ?
C29_1 C30_1 H30_1 119.8 . . ?
C31_1 C30_1 H30_1 119.8 . . ?
C31_1 C31_1 C30_1 118.04(17) 2_655 . ?
C31_1 C31_1 C27_1_$1 121.25(16) 2_655 2_655 ?
C30_1 C31_1 C27_1_$1 120.59(14) . 2_655 ?
O2_1 C32_1 C33_1 109.16(13) . . ?
O2_1 C32_1 H32A_1 109.8 . . ?
C33_1 C32_1 H32A_1 109.8 . . ?
O2_1 C32_1 H32B_1 109.8 . . ?
C33_1 C32_1 H32B_1 109.8 . . ?
H32A_1 C32_1 H32B_1 108.3 . . ?
C32_1 C33_1 C34_1 111.73(13) . . ?
C32_1 C33_1 H33A_1 109.3 . . ?
C34_1 C33_1 H33A_1 109.3 . . ?
C32_1 C33_1 H33B_1 109.3 . . ?
C34_1 C33_1 H33B_1 109.3 . . ?
H33A_1 C33_1 H33B_1 107.9 . . ?
C39_1 C34_1 C33_1 110.07(14) . . ?
C39_1 C34_1 C35_1 110.90(14) . . ?
C33_1 C34_1 C35_1 111.79(14) . . ?
C39_1 C34_1 H34_1 108.0 . . ?
C33_1 C34_1 H34_1 108.0 . . ?
C35_1 C34_1 H34_1 108.0 . . ?
C36_1 C35_1 C34_1 112.58(16) . . ?
C36_1 C35_1 H35A_1 109.1 . . ?
C34_1 C35_1 H35A_1 109.1 . . ?
C36_1 C35_1 H35B_1 109.1 . . ?
C34_1 C35_1 H35B_1 109.1 . . ?
H35A_1 C35_1 H35B_1 107.8 . . ?
C37_1 C36_1 C35_1 111.35(17) . . ?
C37_1 C36_1 H36A_1 109.4 . . ?
C35_1 C36_1 H36A_1 109.4 . . ?
C37_1 C36_1 H36B_1 109.4 . . ?
C35_1 C36_1 H36B_1 109.4 . . ?
H36A_1 C36_1 H36B_1 108.0 . . ?
C38_1 C37_1 C36_1 110.66(16) . . ?
C38_1 C37_1 H37A_1 109.5 . . ?
C36_1 C37_1 H37A_1 109.5 . . ?
C38_1 C37_1 H37B_1 109.5 . . ?
C36_1 C37_1 H37B_1 109.5 . . ?
H37A_1 C37_1 H37B_1 108.1 . . ?
C37_1 C38_1 C39_1 110.67(16) . . ?
C37_1 C38_1 H38A_1 109.5 . . ?
C39_1 C38_1 H38A_1 109.5 . . ?
C37_1 C38_1 H38B_1 109.5 . . ?
C39_1 C38_1 H38B_1 109.5 . . ?
H38A_1 C38_1 H38B_1 108.1 . . ?
C34_1 C39_1 C38_1 112.64(16) . . ?
C34_1 C39_1 H39A_1 109.1 . . ?
C38_1 C39_1 H39A_1 109.1 . . ?
C34_1 C39_1 H39B_1 109.1 . . ?
C38_1 C39_1 H39B_1 109.1 . . ?
H39A_1 C39_1 H39B_1 107.8 . . ?
O3_1 C40_1 C41_1 108.32(13) . . ?
O3_1 C40_1 H40A_1 110.0 . . ?
C41_1 C40_1 H40A_1 110.0 . . ?
O3_1 C40_1 H40B_1 110.0 . . ?
C41_1 C40_1 H40B_1 110.0 . . ?
H40A_1 C40_1 H40B_1 108.4 . . ?
C40_1 C41_1 C42_1 114.93(14) . . ?
C40_1 C41_1 H41A_1 108.5 . . ?
C42_1 C41_1 H41A_1 108.5 . . ?
C40_1 C41_1 H41B_1 108.5 . . ?
C42_1 C41_1 H41B_1 108.5 . . ?
H41A_1 C41_1 H41B_1 107.5 . . ?
C43_1 C42_1 C47_1 110.17(13) . . ?
C43_1 C42_1 C41_1 112.09(14) . . ?
C47_1 C42_1 C41_1 110.97(14) . . ?
C43_1 C42_1 H42_1 107.8 . . ?
C47_1 C42_1 H42_1 107.8 . . ?
C41_1 C42_1 H42_1 107.8 . . ?
C42_1 C43_1 C44_1 113.31(15) . . ?
C42_1 C43_1 H43A_1 108.9 . . ?
C44_1 C43_1 H43A_1 108.9 . . ?
C42_1 C43_1 H43B_1 108.9 . . ?
C44_1 C43_1 H43B_1 108.9 . . ?
H43A_1 C43_1 H43B_1 107.7 . . ?
C45_1 C44_1 C43_1 111.46(15) . . ?
C45_1 C44_1 H44A_1 109.3 . . ?
C43_1 C44_1 H44A_1 109.3 . . ?
C45_1 C44_1 H44B_1 109.3 . . ?
C43_1 C44_1 H44B_1 109.3 . . ?
H44A_1 C44_1 H44B_1 108.0 . . ?
C46_1 C45_1 C44_1 110.61(15) . . ?
C46_1 C45_1 H45A_1 109.5 . . ?
C44_1 C45_1 H45A_1 109.5 . . ?
C46_1 C45_1 H45B_1 109.5 . . ?
C44_1 C45_1 H45B_1 109.5 . . ?
H45A_1 C45_1 H45B_1 108.1 . . ?
C45_1 C46_1 C47_1 110.52(15) . . ?
C45_1 C46_1 H46A_1 109.5 . . ?
C47_1 C46_1 H46A_1 109.5 . . ?
C45_1 C46_1 H46B_1 109.5 . . ?
C47_1 C46_1 H46B_1 109.5 . . ?
H46A_1 C46_1 H46B_1 108.1 . . ?
C42_1 C47_1 C46_1 112.32(15) . . ?
C42_1 C47_1 H47A_1 109.1 . . ?
C46_1 C47_1 H47A_1 109.1 . . ?
C42_1 C47_1 H47B_1 109.1 . . ?
C46_1 C47_1 H47B_1 109.1 . . ?
H47A_1 C47_1 H47B_1 107.9 . . ?
C49_1 C48_1 C24_1 118.31(14) . . ?
C49_1 C48_1 C52_1 117.97(14) . . ?
C24_1 C48_1 C52_1 123.71(13) . . ?
O5_1 C49_1 C48_1 116.78(14) . . ?
O5_1 C49_1 C50_1 122.34(13) . . ?
C48_1 C49_1 C50_1 120.88(15) . . ?
C51_1 C50_1 C49_1 120.38(14) . . ?
C51_1 C50_1 H50_1 119.8 . . ?
C49_1 C50_1 H50_1 119.8 . . ?
C50_1 C51_1 C25_1 121.81(14) . . ?
C50_1 C51_1 H51_1 119.1 . . ?
C25_1 C51_1 H51_1 119.1 . . ?
C48_1 C52_1 C48_1 118.4(2) 2_655 . ?
C48_1 C52_1 H52A_1 107.7 2_655 . ?
C48_1 C52_1 H52A_1 107.7 . . ?
C48_1 C52_1 H52B_1 107.7 2_655 . ?
C48_1 C52_1 H52B_1 107.7 . . ?
H52A_1 C52_1 H52B_1 107.1 . . ?
O4_1 C53_1 C54_1 106.45(13) . . ?
O4_1 C53_1 H53A_1 110.4 . . ?
C54_1 C53_1 H53A_1 110.4 . . ?
O4_1 C53_1 H53B_1 110.4 . . ?
C54_1 C53_1 H53B_1 110.4 . . ?
H53A_1 C53_1 H53B_1 108.6 . . ?
C53_1 C54_1 C55_1 115.40(14) . . ?
C53_1 C54_1 H54A_1 108.4 . . ?
C55_1 C54_1 H54A_1 108.4 . . ?
C53_1 C54_1 H54B_1 108.4 . . ?
C55_1 C54_1 H54B_1 108.4 . . ?
H54A_1 C54_1 H54B_1 107.5 . . ?
C60_1 C55_1 C54_1 112.90(17) . . ?
C60_1 C55_1 C56_1 109.66(15) . . ?
C54_1 C55_1 C56_1 110.99(15) . . ?
C60_1 C55_1 H55_1 107.7 . . ?
C54_1 C55_1 H55_1 107.7 . . ?
C56_1 C55_1 H55_1 107.7 . . ?
C57_1 C56_1 C55_1 112.22(17) . . ?
C57_1 C56_1 H56A_1 109.2 . . ?
C55_1 C56_1 H56A_1 109.2 . . ?
C57_1 C56_1 H56B_1 109.2 . . ?
C55_1 C56_1 H56B_1 109.2 . . ?
H56A_1 C56_1 H56B_1 107.9 . . ?
C58_1 C57_1 C56_1 111.32(19) . . ?
C58_1 C57_1 H57A_1 109.4 . . ?
C56_1 C57_1 H57A_1 109.4 . . ?
C58_1 C57_1 H57B_1 109.4 . . ?
C56_1 C57_1 H57B_1 109.4 . . ?
H57A_1 C57_1 H57B_1 108.0 . . ?
C59_1 C58_1 C57_1 110.71(18) . . ?
C59_1 C58_1 H58A_1 109.5 . . ?
C57_1 C58_1 H58A_1 109.5 . . ?
C59_1 C58_1 H58B_1 109.5 . . ?
C57_1 C58_1 H58B_1 109.5 . . ?
H58A_1 C58_1 H58B_1 108.1 . . ?
C58_1 C59_1 C60_1 111.3(2) . . ?
C58_1 C59_1 H59A_1 109.4 . . ?
C60_1 C59_1 H59A_1 109.4 . . ?
C58_1 C59_1 H59B_1 109.4 . . ?
C60_1 C59_1 H59B_1 109.4 . . ?
H59A_1 C59_1 H59B_1 108.0 . . ?
C55_1 C60_1 C59_1 111.9(2) . . ?
C55_1 C60_1 H60A_1 109.2 . . ?
C59_1 C60_1 H60A_1 109.2 . . ?
C55_1 C60_1 H60B_1 109.2 . . ?
C59_1 C60_1 H60B_1 109.2 . . ?
H60A_1 C60_1 H60B_1 107.9 . . ?
O5_1 C61_1 C62_1 107.29(14) . . ?
O5_1 C61_1 H61A_1 110.3 . . ?
C62_1 C61_1 H61A_1 110.3 . . ?
O5_1 C61_1 H61B_1 110.3 . . ?
C62_1 C61_1 H61B_1 110.3 . . ?
H61A_1 C61_1 H61B_1 108.5 . . ?
C61_1 C62_1 C63_1 115.00(18) . . ?
C61_1 C62_1 H62A_1 108.5 . . ?
C63_1 C62_1 H62A_1 108.5 . . ?
C61_1 C62_1 H62B_1 108.5 . . ?
C63_1 C62_1 H62B_1 108.5 . . ?
H62A_1 C62_1 H62B_1 107.5 . . ?
C68_1 C63_1 C62_1 113.73(18) . . ?
C68_1 C63_1 C64_1 109.9(2) . . ?
C62_1 C63_1 C64_1 111.2(2) . . ?
C68_1 C63_1 H63_1 107.2 . . ?
C62_1 C63_1 H63_1 107.2 . . ?
C64_1 C63_1 H63_1 107.2 . . ?
C65_1 C64_1 C63_1 112.3(2) . . ?
C65_1 C64_1 H64A_1 109.1 . . ?
C63_1 C64_1 H64A_1 109.1 . . ?
C65_1 C64_1 H64B_1 109.1 . . ?
C63_1 C64_1 H64B_1 109.1 . . ?
H64A_1 C64_1 H64B_1 107.9 . . ?
C66_1 C65_1 C64_1 111.3(2) . . ?
C66_1 C65_1 H65A_1 109.4 . . ?
C64_1 C65_1 H65A_1 109.4 . . ?
C66_1 C65_1 H65B_1 109.4 . . ?
C64_1 C65_1 H65B_1 109.4 . . ?
H65A_1 C65_1 H65B_1 108.0 . . ?
C65_1 C66_1 C67_1 111.1(2) . . ?
C65_1 C66_1 H66A_1 109.4 . . ?
C67_1 C66_1 H66A_1 109.4 . . ?
C65_1 C66_1 H66B_1 109.4 . . ?
C67_1 C66_1 H66B_1 109.4 . . ?
H66A_1 C66_1 H66B_1 108.0 . . ?
C66_1 C67_1 C68_1 109.8(3) . . ?
C66_1 C67_1 H67A_1 109.7 . . ?
C68_1 C67_1 H67A_1 109.7 . . ?
C66_1 C67_1 H67B_1 109.7 . . ?
C68_1 C67_1 H67B_1 109.7 . . ?
H67A_1 C67_1 H67B_1 108.2 . . ?
C63_1 C68_1 C67_1 112.1(2) . . ?
C63_1 C68_1 H68A_1 109.2 . . ?
C67_1 C68_1 H68A_1 109.2 . . ?
C63_1 C68_1 H68B_1 109.2 . . ?
C67_1 C68_1 H68B_1 109.2 . . ?
H68A_1 C68_1 H68B_1 107.9 . . ?
Cl1_2 C1_2 Cl1_2 112.4(2) 2_655 . ?
Cl1_2 C1_2 H1A_2 109.1 2_655 . ?
Cl1_2 C1_2 H1A_2 109.1 . . ?
Cl1_2 C1_2 H1B_2 109.1 2_655 . ?
Cl1_2 C1_2 H1B_2 109.1 . . ?
H1A_2 C1_2 H1B_2 107.9 . . ?

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_1 C1_1 C2_1 C3_1 53.8(2) . . . . ?
C7_1 C1_1 C2_1 C3_1 177.68(15) . . . . ?
C1_1 C2_1 C3_1 C4_1 -55.2(2) . . . . ?
C2_1 C3_1 C4_1 C5_1 55.6(2) . . . . ?
C3_1 C4_1 C5_1 C6_1 -55.8(2) . . . . ?
C2_1 C1_1 C6_1 C5_1 -54.7(2) . . . . ?
C7_1 C1_1 C6_1 C5_1 -179.23(16) . . . . ?
C4_1 C5_1 C6_1 C1_1 56.2(2) . . . . ?
C2_1 C1_1 C7_1 C8_1 67.01(19) . . . . ?
C6_1 C1_1 C7_1 C8_1 -169.61(15) . . . . ?
C9_1 O1_1 C8_1 C7_1 165.13(14) . . . . ?
C1_1 C7_1 C8_1 O1_1 -177.52(14) . . . . ?
C8_1 O1_1 C9_1 C14_1 -163.96(14) . . . . ?
C8_1 O1_1 C9_1 C10_1 16.4(2) . . . . ?
O1_1 C9_1 C10_1 C11_1 -178.53(14) . . . . ?
C14_1 C9_1 C10_1 C11_1 1.8(2) . . . . ?
C9_1 C10_1 C11_1 C12_1 -2.4(2) . . . . ?
C10_1 C11_1 C12_1 C13_1 -0.6(2) . . . . ?
C10_1 C11_1 C12_1 C15_1 -179.15(14) . . . . ?
C11_1 C12_1 C13_1 C18_1 -174.02(13) . . . . ?
C15_1 C12_1 C13_1 C18_1 4.5(2) . . . . ?
C11_1 C12_1 C13_1 C14_1 4.2(2) . . . . ?
C15_1 C12_1 C13_1 C14_1 -177.20(13) . . . . ?
O1_1 C9_1 C14_1 C13_1 -177.96(13) . . . . ?
C10_1 C9_1 C14_1 C13_1 1.7(2) . . . . ?
O1_1 C9_1 C14_1 C26_1 -0.8(2) . . . . ?
C10_1 C9_1 C14_1 C26_1 178.87(14) . . . . ?
C18_1 C13_1 C14_1 C9_1 173.42(14) . . . . ?
C12_1 C13_1 C14_1 C9_1 -4.8(2) . . . . ?
C18_1 C13_1 C14_1 C26_1 -3.7(2) . . . . ?
C12_1 C13_1 C14_1 C26_1 178.09(13) . . . . ?
C11_1 C12_1 C15_1 C16_1 174.18(14) . . . . ?
C13_1 C12_1 C15_1 C16_1 -4.3(2) . . . . ?
C11_1 C12_1 C15_1 C19_1 -2.6(2) . . . . ?
C13_1 C12_1 C15_1 C19_1 178.91(13) . . . . ?
C32_1 O2_1 C16_1 C15_1 174.46(13) . . . . ?
C32_1 O2_1 C16_1 C17_1 -3.9(2) . . . . ?
C12_1 C15_1 C16_1 O2_1 -177.34(12) . . . . ?
C19_1 C15_1 C16_1 O2_1 -0.35(19) . . . . ?
C12_1 C15_1 C16_1 C17_1 1.1(2) . . . . ?
C19_1 C15_1 C16_1 C17_1 178.09(13) . . . . ?
O2_1 C16_1 C17_1 C18_1 -179.85(14) . . . . ?
C15_1 C16_1 C17_1 C18_1 1.8(2) . . . . ?
C16_1 C17_1 C18_1 C13_1 -1.5(2) . . . . ?
C12_1 C13_1 C18_1 C17_1 -1.6(2) . . . . ?
C14_1 C13_1 C18_1 C17_1 -179.90(14) . . . . ?
C16_1 C15_1 C19_1 C20_1 66.95(17) . . . . ?
C12_1 C15_1 C19_1 C20_1 -116.24(15) . . . . ?
C15_1 C19_1 C20_1 C21_1 63.38(18) . . . . ?
C15_1 C19_1 C20_1 C25_1 -118.95(16) . . . . ?
C25_1 C20_1 C21_1 O3_1 -178.31(13) . . . . ?
C19_1 C20_1 C21_1 O3_1 -0.5(2) . . . . ?
C25_1 C20_1 C21_1 C22_1 -3.5(2) . . . . ?
C19_1 C20_1 C21_1 C22_1 174.24(14) . . . . ?
C40_1 O3_1 C21_1 C20_1 -119.80(15) . . . . ?
C40_1 O3_1 C21_1 C22_1 65.32(18) . . . . ?
C20_1 C21_1 C22_1 C23_1 6.0(2) . . . . ?
O3_1 C21_1 C22_1 C23_1 -179.27(14) . . . . ?
C21_1 C22_1 C23_1 C24_1 -0.6(2) . . . . ?
C22_1 C23_1 C24_1 C48_1 172.67(15) . . . . ?
C22_1 C23_1 C24_1 C25_1 -6.6(2) . . . . ?
C21_1 C20_1 C25_1 C51_1 177.80(14) . . . . ?
C19_1 C20_1 C25_1 C51_1 0.1(2) . . . . ?
C21_1 C20_1 C25_1 C24_1 -4.0(2) . . . . ?
C19_1 C20_1 C25_1 C24_1 178.38(13) . . . . ?
C23_1 C24_1 C25_1 C51_1 -172.75(14) . . . . ?
C48_1 C24_1 C25_1 C51_1 8.0(2) . . . . ?
C23_1 C24_1 C25_1 C20_1 8.9(2) . . . . ?
C48_1 C24_1 C25_1 C20_1 -170.39(14) . . . . ?
C9_1 C14_1 C26_1 C27_1 123.76(15) . . . . ?
C13_1 C14_1 C26_1 C27_1 -59.18(19) . . . . ?
C14_1 C26_1 C27_1 C28_1 120.24(16) . . . . ?
C14_1 C26_1 C27_1 C31_1 -62.9(2) . . . 2_655 ?
C53_1 O4_1 C28_1 C27_1 -173.09(15) . . . . ?
C53_1 O4_1 C28_1 C29_1 6.9(2) . . . . ?
C31_1 C27_1 C28_1 O4_1 -177.10(14) 2_655 . . . ?
C26_1 C27_1 C28_1 O4_1 -0.1(2) . . . . ?
C31_1 C27_1 C28_1 C29_1 2.9(2) 2_655 . . . ?
C26_1 C27_1 C28_1 C29_1 179.94(15) . . . . ?
O4_1 C28_1 C29_1 C30_1 -178.28(15) . . . . ?
C27_1 C28_1 C29_1 C30_1 1.7(3) . . . . ?
C28_1 C29_1 C30_1 C31_1 -3.3(3) . . . . ?
C29_1 C30_1 C31_1 C31_1 0.28(19) . . . 2_655 ?
C29_1 C30_1 C31_1 C27_1 -175.71(16) . . . 2_655 ?
C16_1 O2_1 C32_1 C33_1 173.75(12) . . . . ?
O2_1 C32_1 C33_1 C34_1 -170.29(12) . . . . ?
C32_1 C33_1 C34_1 C39_1 177.06(13) . . . . ?
C32_1 C33_1 C34_1 C35_1 -59.23(18) . . . . ?
C39_1 C34_1 C35_1 C36_1 -51.2(2) . . . . ?
C33_1 C34_1 C35_1 C36_1 -174.46(16) . . . . ?
C34_1 C35_1 C36_1 C37_1 54.1(2) . . . . ?
C35_1 C36_1 C37_1 C38_1 -56.9(2) . . . . ?
C36_1 C37_1 C38_1 C39_1 57.5(2) . . . . ?
C33_1 C34_1 C39_1 C38_1 176.49(15) . . . . ?
C35_1 C34_1 C39_1 C38_1 52.3(2) . . . . ?
C37_1 C38_1 C39_1 C34_1 -56.0(2) . . . . ?
C21_1 O3_1 C40_1 C41_1 -174.11(12) . . . . ?
O3_1 C40_1 C41_1 C42_1 54.50(17) . . . . ?
C40_1 C41_1 C42_1 C43_1 64.55(19) . . . . ?
C40_1 C41_1 C42_1 C47_1 -171.81(14) . . . . ?
C47_1 C42_1 C43_1 C44_1 51.9(2) . . . . ?
C41_1 C42_1 C43_1 C44_1 175.96(16) . . . . ?
C42_1 C43_1 C44_1 C45_1 -53.2(2) . . . . ?
C43_1 C44_1 C45_1 C46_1 55.1(2) . . . . ?
C44_1 C45_1 C46_1 C47_1 -57.3(2) . . . . ?
C43_1 C42_1 C47_1 C46_1 -54.1(2) . . . . ?
C41_1 C42_1 C47_1 C46_1 -178.81(14) . . . . ?
C45_1 C46_1 C47_1 C42_1 57.6(2) . . . . ?
C23_1 C24_1 C48_1 C49_1 171.72(15) . . . . ?
C25_1 C24_1 C48_1 C49_1 -9.0(2) . . . . ?
C23_1 C24_1 C48_1 C52_1 -9.6(2) . . . . ?
C25_1 C24_1 C48_1 C52_1 169.68(13) . . . . ?
C61_1 O5_1 C49_1 C48_1 -178.65(16) . . . . ?
C61_1 O5_1 C49_1 C50_1 1.2(2) . . . . ?
C24_1 C48_1 C49_1 O5_1 -176.56(14) . . . . ?
C52_1 C48_1 C49_1 O5_1 4.7(2) . . . . ?
C24_1 C48_1 C49_1 C50_1 3.6(2) . . . . ?
C52_1 C48_1 C49_1 C50_1 -175.14(14) . . . . ?
O5_1 C49_1 C50_1 C51_1 -177.12(15) . . . . ?
C48_1 C49_1 C50_1 C51_1 2.7(2) . . . . ?
C49_1 C50_1 C51_1 C25_1 -3.7(2) . . . . ?
C20_1 C25_1 C51_1 C50_1 176.77(15) . . . . ?
C24_1 C25_1 C51_1 C50_1 -1.5(2) . . . . ?
C49_1 C48_1 C52_1 C48_1 142.21(15) . . . 2_655 ?
C24_1 C48_1 C52_1 C48_1 -36.49(12) . . . 2_655 ?
C28_1 O4_1 C53_1 C54_1 178.97(14) . . . . ?
O4_1 C53_1 C54_1 C55_1 -67.74(18) . . . . ?
C53_1 C54_1 C55_1 C60_1 -71.77(19) . . . . ?
C53_1 C54_1 C55_1 C56_1 164.64(15) . . . . ?
C60_1 C55_1 C56_1 C57_1 55.0(2) . . . . ?
C54_1 C55_1 C56_1 C57_1 -179.58(16) . . . . ?
C55_1 C56_1 C57_1 C58_1 -56.0(2) . . . . ?
C56_1 C57_1 C58_1 C59_1 55.5(3) . . . . ?
C57_1 C58_1 C59_1 C60_1 -55.6(3) . . . . ?
C54_1 C55_1 C60_1 C59_1 -179.19(17) . . . . ?
C56_1 C55_1 C60_1 C59_1 -54.9(2) . . . . ?
C58_1 C59_1 C60_1 C55_1 56.2(3) . . . . ?
C49_1 O5_1 C61_1 C62_1 179.86(16) . . . . ?
O5_1 C61_1 C62_1 C63_1 -52.9(2) . . . . ?
C61_1 C62_1 C63_1 C68_1 -53.4(2) . . . . ?
C61_1 C62_1 C63_1 C64_1 -178.14(17) . . . . ?
C68_1 C63_1 C64_1 C65_1 54.3(3) . . . . ?
C62_1 C63_1 C64_1 C65_1 -178.83(18) . . . . ?
C63_1 C64_1 C65_1 C66_1 -55.2(3) . . . . ?
C64_1 C65_1 C66_1 C67_1 56.0(4) . . . . ?
C65_1 C66_1 C67_1 C68_1 -56.6(4) . . . . ?
C62_1 C63_1 C68_1 C67_1 178.9(2) . . . . ?
C64_1 C63_1 C68_1 C67_1 -55.7(3) . . . . ?
C66_1 C67_1 C68_1 C63_1 57.1(3) . . . . ?

_refine_diff_density_max         0.602
_refine_diff_density_min         -1.628
_refine_diff_density_rms         0.068


