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

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

data_17SDB001
_database_code_depnum_ccdc_archive 'CCDC 1585617'
_audit_update_record             
;
2017-11-14 deposited with the CCDC.
2018-03-19 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            CV835
_chemical_formula_moiety         'C24 H24 O'
_chemical_formula_sum            'C24 H24 O'
_chemical_formula_iupac          ?
_chemical_formula_weight         328.43

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.3273(7)
_cell_length_b                   16.8364(8)
_cell_length_c                   17.1138(8)
_cell_angle_alpha                89.826(2)
_cell_angle_beta                 66.421(2)
_cell_angle_gamma                65.168(2)
_cell_volume                     3835.3(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7611
_cell_measurement_theta_min      2.4082
_cell_measurement_theta_max      21.6099
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_size_max          0.337
_exptl_crystal_size_mid          0.268
_exptl_crystal_size_min          0.102
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1408

_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
'TWINABS-2012/1 - Bruker AXS scaling for twinned crystals'
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'sealed x-ray tube'
_diffrn_source_type              'SIEMENS KFN MO 2K--90'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device       'κ--geometry diffractometer'
_diffrn_measurement_device_type  'Bruker AXS X8 APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            24985
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.1089
_diffrn_reflns_theta_min         1.32
_diffrn_reflns_theta_max         25.41
_diffrn_reflns_theta_full        25.41
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       20

_refine_special_details          
;

Refined as a 2-component twin.
;

_reflns_number_total             24985
_reflns_number_gt                12296
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1647
_refine_ls_R_factor_gt           0.0676
_refine_ls_wR_factor_gt          0.1614
_refine_ls_wR_factor_ref         0.2016
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      0.998
_refine_ls_number_reflns         24985
_refine_ls_number_parameters     950
_refine_ls_number_restraints     831
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0962P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.254
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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

_computing_data_collection       'Bruker APEX3 software'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.3096(3) 0.2426(3) 0.4804(3) 0.0467(11) Uani d . . . 1.0 . .
C C2 0.2627(4) 0.2664(3) 0.4278(3) 0.0666(13) Uani d . . . 1.0 . .
H H2 0.301801 0.255218 0.366677 0.08 Uiso calc U . R 1.0 . .
C C3 0.1575(4) 0.3071(4) 0.4620(4) 0.0868(17) Uani d . . . 1.0 . .
H H3 0.126498 0.324197 0.42401 0.104 Uiso calc U . R 1.0 . .
C C4 0.0998(4) 0.3224(3) 0.5486(4) 0.0863(17) Uani d . . . 1.0 . .
H H4 0.02878 0.349115 0.570898 0.104 Uiso calc U . R 1.0 . .
C C5 0.1450(4) 0.2987(3) 0.6061(3) 0.0602(12) Uani d . . . 1.0 . .
C C6 0.0865(3) 0.3117(3) 0.6969(4) 0.0744(14) Uani d . . . 1.0 . .
H H6 0.015396 0.337173 0.720067 0.089 Uiso calc U . R 1.0 . .
C C7 0.1310(3) 0.2883(3) 0.7509(3) 0.0614(13) Uani d . . . 1.0 . .
H H7 0.091005 0.296933 0.811466 0.074 Uiso calc U . R 1.0 . .
C C8 0.2341(3) 0.2520(3) 0.7187(3) 0.0513(12) Uani d . . . 1.0 . .
H H8 0.264288 0.237588 0.757458 0.062 Uiso calc U . R 1.0 . .
C C9 0.2939(3) 0.2363(2) 0.6302(3) 0.0459(10) Uani d . . . 1.0 . .
H H9 0.364857 0.209853 0.608904 0.055 Uiso calc U . R 1.0 . .
C C10 0.2518(3) 0.2587(3) 0.5724(3) 0.0500(11) Uani d . . . 1.0 . .
C C11 0.4236(3) 0.1919(2) 0.4385(2) 0.0446(10) Uani d . . . 1.0 . .
H H11 0.448547 0.216729 0.471928 0.053 Uiso calc U . R 1.0 . .
O O12 0.4663(2) 0.20152(16) 0.35046(15) 0.0493(7) Uani d . . . 1.0 . .
H H12 0.47482 0.247477 0.349124 0.074 Uiso calc U . R 1.0 . .
C C13 0.4639(3) 0.0903(2) 0.4377(2) 0.0472(11) Uani d . . . 1.0 . .
H H13 0.45079 0.08169 0.498638 0.057 Uiso calc U . R 1.0 . .
C C14 0.4203(4) 0.0426(3) 0.4041(3) 0.0529(11) Uani d . . . 1.0 . .
C C15 0.3237(4) 0.0568(3) 0.4312(3) 0.0632(13) Uani d . . . 1.0 . .
H H15 0.270216 0.104459 0.477923 0.076 Uiso calc U . R 1.0 . .
C C16 0.3043(4) -0.0001(3) 0.3888(3) 0.0738(15) Uani d . . . 1.0 . .
H H16 0.237452 0.009363 0.405621 0.089 Uiso calc U . R 1.0 . .
C C17 0.3838(5) -0.0696(3) 0.3226(3) 0.0772(16) Uani d . . . 1.0 . .
H H17 0.370178 -0.107515 0.294082 0.093 Uiso calc U . R 1.0 . .
C C18 0.4817(4) -0.0867(3) 0.2958(3) 0.0691(14) Uani d . . . 1.0 . .
H H18 0.535057 -0.136115 0.25083 0.083 Uiso calc U . R 1.0 . .
C C19 0.5009(4) -0.0290(3) 0.3370(3) 0.0552(12) Uani d . . . 1.0 . .
C C20 0.5942(4) -0.0289(3) 0.3241(3) 0.0566(12) Uani d . . . 1.0 . .
H H20 0.658963 -0.070396 0.281598 0.068 Uiso calc U . R 1.0 . .
C C21 0.5759(3) 0.0385(3) 0.3810(3) 0.0500(11) Uani d . . . 1.0 . .
C C22 0.6500(3) 0.0631(3) 0.3878(3) 0.0573(12) Uani d . . . 1.0 . .
H H22A 0.64431 0.061943 0.447563 0.069 Uiso calc U . R 1.0 . .
H H22B 0.632491 0.125206 0.378994 0.069 Uiso calc U . R 1.0 . .
C C23 0.7589(3) 0.0034(3) 0.3238(3) 0.0756(15) Uani d . . . 1.0 . .
H H23A 0.778952 -0.057669 0.335986 0.091 Uiso calc U . R 1.0 . .
H H23B 0.764091 0.000279 0.264087 0.091 Uiso calc U . R 1.0 . .
C C24 0.8308(4) 0.0357(3) 0.3278(3) 0.0920(19) Uani d . . . 1.0 . .
H H24A 0.828449 0.036054 0.386466 0.11 Uiso calc U . R 1.0 . .
H H24B 0.809575 0.097654 0.317811 0.11 Uiso calc U . R 1.0 . .
C C25 0.9372(4) -0.0231(4) 0.2605(4) 0.140(3) Uani d . . . 1.0 . .
H H25A 0.941492 -0.017523 0.202146 0.209 Uiso calc U . R 1.0 . .
H H25B 0.956126 -0.085415 0.266768 0.209 Uiso calc U . R 1.0 . .
H H25C 0.982939 -0.004553 0.269029 0.209 Uiso calc U . R 1.0 . .
C C31 0.6898(3) 0.0105(3) 0.1070(3) 0.0514(11) Uani d . . . 1.0 . .
C C32 0.7423(4) 0.0584(4) 0.0986(3) 0.0734(15) Uani d . . . 1.0 . .
H H32 0.707914 0.121688 0.114809 0.088 Uiso calc U . R 1.0 . .
C C33 0.8502(4) 0.0116(4) 0.0648(4) 0.0871(17) Uani d . . . 1.0 . .
H H33 0.886719 0.044667 0.058107 0.104 Uiso calc U . R 1.0 . .
C C34 0.9005(4) -0.0787(5) 0.0424(3) 0.0950(18) Uani d . . . 1.0 . .
H H34 0.971535 -0.107714 0.02059 0.114 Uiso calc U . R 1.0 . .
C C35 0.8507(4) -0.1289(4) 0.0506(3) 0.0651(13) Uani d . . . 1.0 . .
C C36 0.9031(4) -0.2240(4) 0.0269(3) 0.0719(15) Uani d . . . 1.0 . .
H H36 0.974179 -0.253361 0.004625 0.086 Uiso calc U . R 1.0 . .
C C37 0.8540(4) -0.2728(3) 0.0354(3) 0.0756(15) Uani d . . . 1.0 . .
H H37 0.889959 -0.336151 0.020459 0.091 Uiso calc U . R 1.0 . .
C C38 0.7514(4) -0.2308(3) 0.0659(3) 0.0598(13) Uani d . . . 1.0 . .
H H38 0.717321 -0.265807 0.070624 0.072 Uiso calc U . R 1.0 . .
C C39 0.6960(3) -0.1385(3) 0.0900(2) 0.0472(11) Uani d . . . 1.0 . .
H H39 0.625047 -0.111647 0.111434 0.057 Uiso calc U . R 1.0 . .
C C40 0.7430(3) -0.0851(3) 0.0833(2) 0.0481(11) Uani d . . . 1.0 . .
C C41 0.5768(3) 0.0575(2) 0.1362(2) 0.0444(11) Uani d . . . 1.0 . .
H H41 0.545881 0.02603 0.179118 0.053 Uiso calc U . R 1.0 . .
O O42 0.5331(2) 0.14936(16) 0.17789(17) 0.0602(9) Uani d . . . 1.0 . .
H H42 0.49614 0.156246 0.230955 0.09 Uiso calc U . R 1.0 . .
C C43 0.5475(3) 0.0582(2) 0.0606(2) 0.0436(10) Uani d . . . 1.0 . .
H H43 0.565873 -0.00465 0.038441 0.052 Uiso calc U . R 1.0 . .
C C44 0.5965(4) 0.0948(3) -0.0169(3) 0.0478(11) Uani d . . . 1.0 . .
C C45 0.6955(4) 0.0698(3) -0.0717(3) 0.0559(12) Uani d . . . 1.0 . .
H H45 0.74772 0.023171 -0.063061 0.067 Uiso calc U . R 1.0 . .
C C46 0.7176(4) 0.1140(3) -0.1400(3) 0.0683(14) Uani d . . . 1.0 . .
H H46 0.785708 0.098396 -0.177731 0.082 Uiso calc U . R 1.0 . .
C C47 0.6417(5) 0.1803(3) -0.1536(3) 0.0715(15) Uani d . . . 1.0 . .
H H47 0.658196 0.209742 -0.200573 0.086 Uiso calc U . R 1.0 . .
C C48 0.5426(4) 0.2043(3) -0.1002(3) 0.0642(14) Uani d . . . 1.0 . .
H H48 0.490769 0.249707 -0.110303 0.077 Uiso calc U . R 1.0 . .
C C49 0.5190(4) 0.1611(3) -0.0309(3) 0.0519(11) Uani d . . . 1.0 . .
C C50 0.4231(4) 0.1713(3) 0.0345(3) 0.0521(11) Uani d . . . 1.0 . .
H H50 0.359342 0.213034 0.03926 0.062 Uiso calc U . R 1.0 . .
C C51 0.4375(3) 0.1134(3) 0.0874(3) 0.0468(11) Uani d . . . 1.0 . .
C C52 0.3601(3) 0.1001(3) 0.1632(3) 0.0537(11) Uani d . . . 1.0 . .
H H52A 0.360774 0.119821 0.217295 0.064 Uiso calc U . R 1.0 . .
H H52B 0.3794 0.035519 0.157482 0.064 Uiso calc U . R 1.0 . .
C C53 0.2541(3) 0.1496(3) 0.1719(3) 0.0646(13) Uani d . . . 1.0 . .
H H53A 0.25339 0.130998 0.117506 0.077 Uiso calc U . R 1.0 . .
H H53B 0.233778 0.214395 0.179443 0.077 Uiso calc U . R 1.0 . .
C C54 0.1781(3) 0.1330(3) 0.2479(3) 0.0723(14) Uani d . . . 1.0 . .
H H54A 0.203768 0.06791 0.245731 0.087 Uiso calc U . R 1.0 . .
H H54B 0.170327 0.160642 0.302983 0.087 Uiso calc U . R 1.0 . .
C C55 0.0763(4) 0.1706(4) 0.2470(4) 0.101(2) Uani d . . . 1.0 . .
H H55A 0.082829 0.140866 0.194156 0.152 Uiso calc U . R 1.0 . .
H H55B 0.051005 0.234862 0.248096 0.152 Uiso calc U . R 1.0 . .
H H55C 0.029194 0.160347 0.298226 0.152 Uiso calc U . R 1.0 . .
C C61 0.2888(3) 0.3943(3) 0.1610(3) 0.0497(11) Uani d . . . 1.0 . .
C C62 0.2333(4) 0.3974(3) 0.2469(3) 0.0625(13) Uani d . . . 1.0 . .
H H62 0.266432 0.377415 0.283067 0.075 Uiso calc U . R 1.0 . .
C C63 0.1284(4) 0.4296(3) 0.2828(3) 0.0731(15) Uani d . . . 1.0 . .
H H63 0.09262 0.429921 0.342455 0.088 Uiso calc U . R 1.0 . .
C C64 0.0781(4) 0.4596(3) 0.2353(3) 0.0707(14) Uani d . . . 1.0 . .
H H64 0.007313 0.48125 0.261077 0.085 Uiso calc U . R 1.0 . .
C C65 0.1305(3) 0.4590(3) 0.1462(3) 0.0555(12) Uani d . . . 1.0 . .
C C66 0.0775(3) 0.4942(3) 0.0957(3) 0.0642(13) Uani d . . . 1.0 . .
H H66 0.00644 0.518314 0.121516 0.077 Uiso calc U . R 1.0 . .
C C67 0.1287(3) 0.4933(3) 0.0100(3) 0.0600(12) Uani d . . . 1.0 . .
H H67 0.092882 0.517396 -0.023498 0.072 Uiso calc U . R 1.0 . .
C C68 0.2328(3) 0.4577(3) -0.0290(3) 0.0503(11) Uani d . . . 1.0 . .
H H68 0.267215 0.457001 -0.088924 0.06 Uiso calc U . R 1.0 . .
C C69 0.2865(3) 0.4235(3) 0.0178(3) 0.0463(11) Uani d . . . 1.0 . .
H H69 0.357666 0.39903 -0.010033 0.056 Uiso calc U . R 1.0 . .
C C70 0.2366(3) 0.4245(3) 0.1078(3) 0.0492(11) Uani d . . . 1.0 . .
C C71 0.3991(3) 0.3699(2) 0.1243(3) 0.0472(11) Uani d . . . 1.0 . .
H H71 0.435394 0.326995 0.067583 0.057 Uiso calc U . R 1.0 . .
O O72 0.4419(2) 0.32834(17) 0.18133(18) 0.0590(8) Uani d . . . 1.0 . .
H H72 0.46783 0.272591 0.166752 0.088 Uiso calc U . R 1.0 . .
C C73 0.4198(3) 0.4520(2) 0.1084(2) 0.0444(10) Uani d . . . 1.0 . .
H H73 0.404141 0.473799 0.059213 0.053 Uiso calc U . R 1.0 . .
C C74 0.3609(3) 0.5311(2) 0.1838(3) 0.0428(10) Uani d . . . 1.0 . .
C C75 0.2596(3) 0.5827(3) 0.2329(3) 0.0495(11) Uani d . . . 1.0 . .
H H75 0.212872 0.569144 0.223644 0.059 Uiso calc U . R 1.0 . .
C C76 0.2259(3) 0.6549(3) 0.2966(3) 0.0524(11) Uani d . . . 1.0 . .
H H76 0.155912 0.690969 0.331031 0.063 Uiso calc U . R 1.0 . .
C C77 0.2940(3) 0.6742(3) 0.3096(3) 0.0502(11) Uani d . . . 1.0 . .
H H77 0.269963 0.723047 0.354028 0.06 Uiso calc U . R 1.0 . .
C C78 0.3953(3) 0.6252(2) 0.2604(2) 0.0429(10) Uani d . . . 1.0 . .
H H78 0.441015 0.640475 0.269565 0.051 Uiso calc U . R 1.0 . .
C C79 0.4305(3) 0.5521(2) 0.1963(3) 0.0422(10) Uani d . . . 1.0 . .
C C80 0.5315(3) 0.4894(2) 0.1337(2) 0.0450(10) Uani d . . . 1.0 . .
H H80 0.591443 0.48933 0.129125 0.054 Uiso calc U . R 1.0 . .
C C81 0.5274(3) 0.4309(2) 0.0829(2) 0.0443(10) Uani d . . . 1.0 . .
C C82 0.6122(3) 0.3551(3) 0.0125(3) 0.0501(11) Uani d . . . 1.0 . .
H H82A 0.601988 0.361524 -0.040905 0.06 Uiso calc U . R 1.0 . .
H H82B 0.610316 0.299207 0.028893 0.06 Uiso calc U . R 1.0 . .
C C83 0.7148(3) 0.3458(3) -0.0084(3) 0.0571(12) Uani d . . . 1.0 . .
H H83A 0.724835 0.340332 0.045137 0.068 Uiso calc U . R 1.0 . .
H H83B 0.717446 0.401044 -0.026102 0.068 Uiso calc U . R 1.0 . .
C C84 0.8008(3) 0.2665(3) -0.0797(3) 0.0650(13) Uani d . . . 1.0 . .
H H84A 0.8042 0.210581 -0.059437 0.078 Uiso calc U P R 0.868(7) A 1
H H84B 0.787717 0.267853 -0.131498 0.078 Uiso calc U P R 0.868(7) A 1
H H84C 0.854944 0.282761 -0.113045 0.078 Uiso calc U P R 0.132(7) A 2
H H84D 0.776638 0.253154 -0.120139 0.078 Uiso calc U P R 0.132(7) A 2
C C85 0.8969(4) 0.2670(4) -0.1039(4) 0.096(3) Uani d . P . 0.868(7) A 1
H H85A 0.950419 0.214898 -0.149657 0.144 Uiso calc U P R 0.868(7) A 1
H H85B 0.910581 0.26491 -0.052894 0.144 Uiso calc U P R 0.868(7) A 1
H H85C 0.894395 0.321683 -0.125289 0.144 Uiso calc U P R 0.868(7) A 1
C C85B 0.845(2) 0.1802(18) -0.0441(19) 0.044(9) Uani d . P . 0.132(7) A 2
H H85D 0.909898 0.136634 -0.090208 0.066 Uiso calc U P R 0.132(7) A 2
H H85E 0.798567 0.154336 -0.025103 0.066 Uiso calc U P R 0.132(7) A 2
H H85F 0.855491 0.195939 0.005301 0.066 Uiso calc U P R 0.132(7) A 2
C C91 0.6598(3) 0.3582(2) 0.2571(2) 0.0372(9) Uani d . . . 1.0 . .
C C92 0.7171(3) 0.2687(3) 0.2265(3) 0.0528(11) Uani d . . . 1.0 . .
H H92 0.685013 0.231741 0.232335 0.063 Uiso calc U . R 1.0 . .
C C93 0.8220(4) 0.2297(3) 0.1868(3) 0.0651(13) Uani d . . . 1.0 . .
H H93 0.85991 0.167018 0.165905 0.078 Uiso calc U . R 1.0 . .
C C94 0.8703(3) 0.2802(3) 0.1776(3) 0.0632(13) Uani d . . . 1.0 . .
H H94 0.9416 0.252551 0.152346 0.076 Uiso calc U . R 1.0 . .
C C95 0.8151(3) 0.3735(3) 0.2055(3) 0.0474(11) Uani d . . . 1.0 . .
C C96 0.8631(3) 0.4288(3) 0.1976(3) 0.0568(12) Uani d . . . 1.0 . .
H H96 0.934328 0.402365 0.173073 0.068 Uiso calc U . R 1.0 . .
C C97 0.8087(3) 0.5186(3) 0.2246(3) 0.0550(12) Uani d . . . 1.0 . .
H H97 0.841916 0.554457 0.219105 0.066 Uiso calc U . R 1.0 . .
C C98 0.7043(3) 0.5586(3) 0.2602(2) 0.0458(11) Uani d . . . 1.0 . .
H H98 0.667036 0.621774 0.277093 0.055 Uiso calc U . R 1.0 . .
C C99 0.6547(3) 0.5083(3) 0.2711(2) 0.0381(9) Uani d . . . 1.0 . .
H H99 0.583408 0.536784 0.296677 0.046 Uiso calc U . R 1.0 . .
C C100 0.7083(3) 0.4137(3) 0.2449(2) 0.0405(10) Uani d . . . 1.0 . .
C C101 0.5481(3) 0.3965(2) 0.3106(2) 0.0370(10) Uani d . . . 1.0 . .
H H101 0.514302 0.452044 0.291158 0.044 Uiso calc U . R 1.0 . .
O O102 0.5122(2) 0.33510(17) 0.30006(16) 0.0441(7) Uani d . . . 1.0 . .
H H102 0.495735 0.343781 0.258981 0.066 Uiso calc U . R 1.0 . .
C C103 0.5166(3) 0.4204(2) 0.4098(2) 0.0361(9) Uani d . . . 1.0 . .
H H103 0.521225 0.476352 0.420789 0.043 Uiso calc U . R 1.0 . .
C C104 0.5781(3) 0.3495(2) 0.4467(2) 0.0353(9) Uani d . . . 1.0 . .
C C105 0.6791(3) 0.3110(2) 0.4262(2) 0.0417(10) Uani d . . . 1.0 . .
H H105 0.723539 0.326804 0.381314 0.05 Uiso calc U . R 1.0 . .
C C106 0.7141(3) 0.2482(3) 0.4730(3) 0.0458(10) Uani d . . . 1.0 . .
H H106 0.783541 0.220121 0.459272 0.055 Uiso calc U . R 1.0 . .
C C107 0.6494(3) 0.2262(3) 0.5390(3) 0.0450(10) Uani d . . . 1.0 . .
H H107 0.675232 0.182534 0.569498 0.054 Uiso calc U . R 1.0 . .
C C108 0.5484(3) 0.2662(2) 0.5616(2) 0.0405(10) Uani d . . . 1.0 . .
H H108 0.504218 0.251229 0.607741 0.049 Uiso calc U . R 1.0 . .
C C109 0.5115(3) 0.3292(2) 0.5154(2) 0.0374(9) Uani d . . . 1.0 . .
C C110 0.4099(3) 0.3831(2) 0.5239(2) 0.0427(10) Uani d . . . 1.0 . .
H H110 0.351543 0.380636 0.565037 0.051 Uiso calc U . R 1.0 . .
C C111 0.4105(3) 0.4365(2) 0.4658(2) 0.0376(10) Uani d . . . 1.0 . .
C C112 0.3221(3) 0.5012(2) 0.4537(3) 0.0475(11) Uani d . . . 1.0 . .
H H11A 0.336269 0.488636 0.391893 0.057 Uiso calc U P R 0.793(10) B 1
H H11B 0.313143 0.562306 0.466837 0.057 Uiso calc U P R 0.793(10) B 1
H H11C 0.333451 0.552667 0.434279 0.057 Uiso calc U P R 0.207(10) B 2
H H11D 0.31672 0.471925 0.407081 0.057 Uiso calc U P R 0.207(10) B 2
C C113 0.2206(5) 0.4980(4) 0.5126(5) 0.0441(17) Uani d . P D 0.793(10) B 1
H H11E 0.229811 0.436839 0.499171 0.053 Uiso calc U P R 0.793(10) B 1
H H11F 0.207034 0.510007 0.574275 0.053 Uiso calc U P R 0.793(10) B 1
C C114 0.1302(5) 0.5629(4) 0.5021(5) 0.050(2) Uani d . P D 0.793(10) B 1
H H11G 0.073936 0.5485 0.533069 0.06 Uiso calc U P R 0.793(10) B 1
H H11H 0.145866 0.555115 0.439609 0.06 Uiso calc U P R 0.793(10) B 1
C C115 0.0966(5) 0.6603(4) 0.5365(5) 0.056(2) Uani d . P D 0.793(10) B 1
H H11I 0.150459 0.676133 0.503847 0.085 Uiso calc U P R 0.793(10) B 1
H H11J 0.081331 0.668545 0.598241 0.085 Uiso calc U P R 0.793(10) B 1
H H11K 0.036375 0.698655 0.529367 0.085 Uiso calc U P R 0.793(10) B 1
C C213 0.240(2) 0.530(2) 0.522(2) 0.068(9) Uani d . P D 0.207(10) B 2
H H21C 0.244697 0.557121 0.570038 0.081 Uiso calc U P R 0.207(10) B 2
H H21D 0.224865 0.479388 0.540071 0.081 Uiso calc U P R 0.207(10) B 2
C C214 0.1572(19) 0.597(2) 0.5051(19) 0.080(10) Uani d . P D 0.207(10) B 2
H H21E 0.15945 0.572961 0.451187 0.097 Uiso calc U P R 0.207(10) B 2
H H21F 0.165966 0.651684 0.496961 0.097 Uiso calc U P R 0.207(10) B 2
C C215 0.0548(18) 0.620(3) 0.583(2) 0.132(15) Uani d . P D 0.207(10) B 2
H H21G 0.002236 0.673389 0.577759 0.199 Uiso calc U P R 0.207(10) B 2
H H21H 0.057989 0.631413 0.637243 0.199 Uiso calc U P R 0.207(10) B 2
H H21I 0.039261 0.569832 0.582129 0.199 Uiso calc U P R 0.207(10) B 2


_geom_special_details            
;

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.361(5) ?
C1 C10 . 1.429(5) ?
C1 C11 . 1.519(5) ?
C2 C3 . 1.403(6) ?
C2 H2 . 0.95 ?
C3 C4 . 1.354(7) ?
C3 H3 . 0.95 ?
C4 C5 . 1.414(6) ?
C4 H4 . 0.95 ?
C5 C6 . 1.420(6) ?
C5 C10 . 1.429(5) ?
C6 C7 . 1.353(6) ?
C6 H6 . 0.95 ?
C7 C8 . 1.381(5) ?
C7 H7 . 0.95 ?
C8 C9 . 1.385(5) ?
C8 H8 . 0.95 ?
C9 C10 . 1.384(5) ?
C9 H9 . 0.95 ?
C11 O12 . 1.426(4) ?
C11 C13 . 1.551(5) ?
C11 H11 . 1.0 ?
O12 H12 . 0.84 ?
C13 C14 . 1.512(5) ?
C13 C21 . 1.515(5) ?
C13 H13 . 1.0 ?
C14 C15 . 1.364(6) ?
C14 C19 . 1.404(5) ?
C15 C16 . 1.411(6) ?
C15 H15 . 0.95 ?
C16 C17 . 1.376(6) ?
C16 H16 . 0.95 ?
C17 C18 . 1.370(6) ?
C17 H17 . 0.95 ?
C18 C19 . 1.406(6) ?
C18 H18 . 0.95 ?
C19 C20 . 1.449(6) ?
C20 C21 . 1.347(5) ?
C20 H20 . 0.95 ?
C21 C22 . 1.478(5) ?
C22 C23 . 1.522(5) ?
C22 H22A . 0.99 ?
C22 H22B . 0.99 ?
C23 C24 . 1.509(6) ?
C23 H23A . 0.99 ?
C23 H23B . 0.99 ?
C24 C25 . 1.512(6) ?
C24 H24A . 0.99 ?
C24 H24B . 0.99 ?
C25 H25A . 0.98 ?
C25 H25B . 0.98 ?
C25 H25C . 0.98 ?
C31 C32 . 1.375(6) ?
C31 C40 . 1.434(5) ?
C31 C41 . 1.522(5) ?
C32 C33 . 1.443(6) ?
C32 H32 . 0.95 ?
C33 C34 . 1.354(7) ?
C33 H33 . 0.95 ?
C34 C35 . 1.372(7) ?
C34 H34 . 0.95 ?
C35 C36 . 1.427(7) ?
C35 C40 . 1.440(6) ?
C36 C37 . 1.341(6) ?
C36 H36 . 0.95 ?
C37 C38 . 1.374(6) ?
C37 H37 . 0.95 ?
C38 C39 . 1.388(5) ?
C38 H38 . 0.95 ?
C39 C40 . 1.384(5) ?
C39 H39 . 0.95 ?
C41 O42 . 1.443(4) ?
C41 C43 . 1.547(5) ?
C41 H41 . 1.0 ?
O42 H42 . 0.84 ?
C43 C51 . 1.497(5) ?
C43 C44 . 1.530(5) ?
C43 H43 . 1.0 ?
C44 C45 . 1.373(5) ?
C44 C49 . 1.400(5) ?
C45 C46 . 1.392(6) ?
C45 H45 . 0.95 ?
C46 C47 . 1.379(6) ?
C46 H46 . 0.95 ?
C47 C48 . 1.374(6) ?
C47 H47 . 0.95 ?
C48 C49 . 1.395(6) ?
C48 H48 . 0.95 ?
C49 C50 . 1.452(6) ?
C50 C51 . 1.341(5) ?
C50 H50 . 0.95 ?
C51 C52 . 1.501(6) ?
C52 C53 . 1.514(5) ?
C52 H52A . 0.99 ?
C52 H52B . 0.99 ?
C53 C54 . 1.518(6) ?
C53 H53A . 0.99 ?
C53 H53B . 0.99 ?
C54 C55 . 1.517(6) ?
C54 H54A . 0.99 ?
C54 H54B . 0.99 ?
C55 H55A . 0.98 ?
C55 H55B . 0.98 ?
C55 H55C . 0.98 ?
C61 C62 . 1.372(6) ?
C61 C70 . 1.437(5) ?
C61 C71 . 1.511(5) ?
C62 C63 . 1.409(6) ?
C62 H62 . 0.95 ?
C63 C64 . 1.332(6) ?
C63 H63 . 0.95 ?
C64 C65 . 1.417(6) ?
C64 H64 . 0.95 ?
C65 C66 . 1.418(6) ?
C65 C70 . 1.420(5) ?
C66 C67 . 1.364(6) ?
C66 H66 . 0.95 ?
C67 C68 . 1.390(5) ?
C67 H67 . 0.95 ?
C68 C69 . 1.370(5) ?
C68 H68 . 0.95 ?
C69 C70 . 1.421(5) ?
C69 H69 . 0.95 ?
C71 O72 . 1.436(4) ?
C71 C73 . 1.554(5) ?
C71 H71 . 1.0 ?
O72 H72 . 0.84 ?
C73 C81 . 1.507(5) ?
C73 C74 . 1.517(5) ?
C73 H73 . 1.0 ?
C74 C75 . 1.372(5) ?
C74 C79 . 1.412(5) ?
C75 C76 . 1.391(5) ?
C75 H75 . 0.95 ?
C76 C77 . 1.376(5) ?
C76 H76 . 0.95 ?
C77 C78 . 1.367(5) ?
C77 H77 . 0.95 ?
C78 C79 . 1.399(5) ?
C78 H78 . 0.95 ?
C79 C80 . 1.454(5) ?
C80 C81 . 1.354(5) ?
C80 H80 . 0.95 ?
C81 C82 . 1.480(5) ?
C82 C83 . 1.505(5) ?
C82 H82A . 0.99 ?
C82 H82B . 0.99 ?
C83 C84 . 1.519(5) ?
C83 H83A . 0.99 ?
C83 H83B . 0.99 ?
C84 C85 . 1.458(6) ?
C84 C85B . 1.57(3) ?
C84 H84A . 0.99 ?
C84 H84B . 0.99 ?
C84 H84C . 0.99 ?
C84 H84D . 0.99 ?
C85 H85A . 0.98 ?
C85 H85B . 0.98 ?
C85 H85C . 0.98 ?
C85B H85D . 0.98 ?
C85B H85E . 0.98 ?
C85B H85F . 0.98 ?
C91 C92 . 1.359(5) ?
C91 C100 . 1.426(5) ?
C91 C101 . 1.504(5) ?
C92 C93 . 1.398(5) ?
C92 H92 . 0.95 ?
C93 C94 . 1.353(6) ?
C93 H93 . 0.95 ?
C94 C95 . 1.406(6) ?
C94 H94 . 0.95 ?
C95 C100 . 1.423(5) ?
C95 C96 . 1.423(6) ?
C96 C97 . 1.355(6) ?
C96 H96 . 0.95 ?
C97 C98 . 1.392(5) ?
C97 H97 . 0.95 ?
C98 C99 . 1.364(5) ?
C98 H98 . 0.95 ?
C99 C100 . 1.421(5) ?
C99 H99 . 0.95 ?
C101 O102 . 1.427(4) ?
C101 C103 . 1.563(5) ?
C101 H101 . 1.0 ?
O102 H102 . 0.84 ?
C103 C111 . 1.508(5) ?
C103 C104 . 1.526(5) ?
C103 H103 . 1.0 ?
C104 C105 . 1.379(5) ?
C104 C109 . 1.402(5) ?
C105 C106 . 1.393(5) ?
C105 H105 . 0.95 ?
C106 C107 . 1.379(5) ?
C106 H106 . 0.95 ?
C107 C108 . 1.372(5) ?
C107 H107 . 0.95 ?
C108 C109 . 1.397(5) ?
C108 H108 . 0.95 ?
C109 C110 . 1.463(5) ?
C110 C111 . 1.338(5) ?
C110 H110 . 0.95 ?
C111 C112 . 1.494(5) ?
C112 C213 . 1.27(3) ?
C112 C113 . 1.582(8) ?
C112 H11A . 0.99 ?
C112 H11B . 0.99 ?
C112 H11C . 0.99 ?
C112 H11D . 0.99 ?
C113 C114 . 1.504(7) ?
C113 H11E . 0.99 ?
C113 H11F . 0.99 ?
C114 C115 . 1.526(7) ?
C114 H11G . 0.99 ?
C114 H11H . 0.99 ?
C115 H11I . 0.98 ?
C115 H11J . 0.98 ?
C115 H11K . 0.98 ?
C213 C214 . 1.49(2) ?
C213 H21C . 0.99 ?
C213 H21D . 0.99 ?
C214 C215 . 1.55(2) ?
C214 H21E . 0.99 ?
C214 H21F . 0.99 ?
C215 H21G . 0.98 ?
C215 H21H . 0.98 ?
C215 H21I . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C10 . . 120.0(4) ?
C2 C1 C11 . . 118.4(4) ?
C10 C1 C11 . . 121.3(4) ?
C1 C2 C3 . . 121.3(5) ?
C1 C2 H2 . . 119.4 ?
C3 C2 H2 . . 119.4 ?
C4 C3 C2 . . 120.7(5) ?
C4 C3 H3 . . 119.6 ?
C2 C3 H3 . . 119.6 ?
C3 C4 C5 . . 120.2(5) ?
C3 C4 H4 . . 119.9 ?
C5 C4 H4 . . 119.9 ?
C4 C5 C6 . . 121.4(5) ?
C4 C5 C10 . . 119.8(5) ?
C6 C5 C10 . . 118.8(4) ?
C7 C6 C5 . . 120.6(4) ?
C7 C6 H6 . . 119.7 ?
C5 C6 H6 . . 119.7 ?
C6 C7 C8 . . 120.6(5) ?
C6 C7 H7 . . 119.7 ?
C8 C7 H7 . . 119.7 ?
C7 C8 C9 . . 120.5(4) ?
C7 C8 H8 . . 119.7 ?
C9 C8 H8 . . 119.7 ?
C10 C9 C8 . . 121.0(4) ?
C10 C9 H9 . . 119.5 ?
C8 C9 H9 . . 119.5 ?
C9 C10 C5 . . 118.5(4) ?
C9 C10 C1 . . 123.5(4) ?
C5 C10 C1 . . 118.0(4) ?
O12 C11 C1 . . 111.6(3) ?
O12 C11 C13 . . 107.0(3) ?
C1 C11 C13 . . 113.2(3) ?
O12 C11 H11 . . 108.3 ?
C1 C11 H11 . . 108.3 ?
C13 C11 H11 . . 108.3 ?
C11 O12 H12 . . 109.5 ?
C14 C13 C21 . . 103.6(3) ?
C14 C13 C11 . . 116.8(3) ?
C21 C13 C11 . . 112.3(3) ?
C14 C13 H13 . . 107.9 ?
C21 C13 H13 . . 107.9 ?
C11 C13 H13 . . 107.9 ?
C15 C14 C19 . . 121.4(4) ?
C15 C14 C13 . . 131.0(4) ?
C19 C14 C13 . . 107.5(4) ?
C14 C15 C16 . . 119.1(5) ?
C14 C15 H15 . . 120.4 ?
C16 C15 H15 . . 120.4 ?
C17 C16 C15 . . 118.9(5) ?
C17 C16 H16 . . 120.5 ?
C15 C16 H16 . . 120.5 ?
C18 C17 C16 . . 123.1(5) ?
C18 C17 H17 . . 118.5 ?
C16 C17 H17 . . 118.5 ?
C17 C18 C19 . . 118.0(5) ?
C17 C18 H18 . . 121.0 ?
C19 C18 H18 . . 121.0 ?
C14 C19 C18 . . 119.4(5) ?
C14 C19 C20 . . 109.2(4) ?
C18 C19 C20 . . 131.4(4) ?
C21 C20 C19 . . 110.3(4) ?
C21 C20 H20 . . 124.9 ?
C19 C20 H20 . . 124.9 ?
C20 C21 C22 . . 127.3(4) ?
C20 C21 C13 . . 109.4(4) ?
C22 C21 C13 . . 123.3(3) ?
C21 C22 C23 . . 115.2(4) ?
C21 C22 H22A . . 108.5 ?
C23 C22 H22A . . 108.5 ?
C21 C22 H22B . . 108.5 ?
C23 C22 H22B . . 108.5 ?
H22A C22 H22B . . 107.5 ?
C24 C23 C22 . . 113.3(4) ?
C24 C23 H23A . . 108.9 ?
C22 C23 H23A . . 108.9 ?
C24 C23 H23B . . 108.9 ?
C22 C23 H23B . . 108.9 ?
H23A C23 H23B . . 107.7 ?
C23 C24 C25 . . 111.5(4) ?
C23 C24 H24A . . 109.3 ?
C25 C24 H24A . . 109.3 ?
C23 C24 H24B . . 109.3 ?
C25 C24 H24B . . 109.3 ?
H24A C24 H24B . . 108.0 ?
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 ?
C32 C31 C40 . . 119.5(4) ?
C32 C31 C41 . . 121.0(4) ?
C40 C31 C41 . . 119.5(3) ?
C31 C32 C33 . . 119.3(5) ?
C31 C32 H32 . . 120.4 ?
C33 C32 H32 . . 120.4 ?
C34 C33 C32 . . 121.2(5) ?
C34 C33 H33 . . 119.4 ?
C32 C33 H33 . . 119.4 ?
C33 C34 C35 . . 121.2(6) ?
C33 C34 H34 . . 119.4 ?
C35 C34 H34 . . 119.4 ?
C34 C35 C36 . . 121.6(5) ?
C34 C35 C40 . . 119.6(5) ?
C36 C35 C40 . . 118.8(5) ?
C37 C36 C35 . . 121.3(5) ?
C37 C36 H36 . . 119.3 ?
C35 C36 H36 . . 119.3 ?
C36 C37 C38 . . 119.6(5) ?
C36 C37 H37 . . 120.2 ?
C38 C37 H37 . . 120.2 ?
C37 C38 C39 . . 121.8(5) ?
C37 C38 H38 . . 119.1 ?
C39 C38 H38 . . 119.1 ?
C40 C39 C38 . . 120.8(4) ?
C40 C39 H39 . . 119.6 ?
C38 C39 H39 . . 119.6 ?
C39 C40 C31 . . 123.3(4) ?
C39 C40 C35 . . 117.6(4) ?
C31 C40 C35 . . 119.1(4) ?
O42 C41 C31 . . 111.3(3) ?
O42 C41 C43 . . 106.9(3) ?
C31 C41 C43 . . 113.3(3) ?
O42 C41 H41 . . 108.4 ?
C31 C41 H41 . . 108.4 ?
C43 C41 H41 . . 108.4 ?
C41 O42 H42 . . 109.5 ?
C51 C43 C44 . . 103.4(3) ?
C51 C43 C41 . . 113.4(3) ?
C44 C43 C41 . . 116.6(3) ?
C51 C43 H43 . . 107.7 ?
C44 C43 H43 . . 107.7 ?
C41 C43 H43 . . 107.7 ?
C45 C44 C49 . . 121.1(4) ?
C45 C44 C43 . . 131.6(4) ?
C49 C44 C43 . . 107.1(4) ?
C44 C45 C46 . . 118.6(4) ?
C44 C45 H45 . . 120.7 ?
C46 C45 H45 . . 120.7 ?
C47 C46 C45 . . 120.6(5) ?
C47 C46 H46 . . 119.7 ?
C45 C46 H46 . . 119.7 ?
C48 C47 C46 . . 121.1(5) ?
C48 C47 H47 . . 119.5 ?
C46 C47 H47 . . 119.5 ?
C47 C48 C49 . . 119.1(5) ?
C47 C48 H48 . . 120.5 ?
C49 C48 H48 . . 120.5 ?
C48 C49 C44 . . 119.4(5) ?
C48 C49 C50 . . 131.4(4) ?
C44 C49 C50 . . 109.1(4) ?
C51 C50 C49 . . 110.2(4) ?
C51 C50 H50 . . 124.9 ?
C49 C50 H50 . . 124.9 ?
C50 C51 C43 . . 110.1(4) ?
C50 C51 C52 . . 128.4(4) ?
C43 C51 C52 . . 121.5(4) ?
C51 C52 C53 . . 114.6(4) ?
C51 C52 H52A . . 108.6 ?
C53 C52 H52A . . 108.6 ?
C51 C52 H52B . . 108.6 ?
C53 C52 H52B . . 108.6 ?
H52A C52 H52B . . 107.6 ?
C52 C53 C54 . . 113.3(4) ?
C52 C53 H53A . . 108.9 ?
C54 C53 H53A . . 108.9 ?
C52 C53 H53B . . 108.9 ?
C54 C53 H53B . . 108.9 ?
H53A C53 H53B . . 107.7 ?
C55 C54 C53 . . 112.4(4) ?
C55 C54 H54A . . 109.1 ?
C53 C54 H54A . . 109.1 ?
C55 C54 H54B . . 109.1 ?
C53 C54 H54B . . 109.1 ?
H54A C54 H54B . . 107.8 ?
C54 C55 H55A . . 109.5 ?
C54 C55 H55B . . 109.5 ?
H55A C55 H55B . . 109.5 ?
C54 C55 H55C . . 109.5 ?
H55A C55 H55C . . 109.5 ?
H55B C55 H55C . . 109.5 ?
C62 C61 C70 . . 117.9(4) ?
C62 C61 C71 . . 121.8(4) ?
C70 C61 C71 . . 119.9(4) ?
C61 C62 C63 . . 121.6(4) ?
C61 C62 H62 . . 119.2 ?
C63 C62 H62 . . 119.2 ?
C64 C63 C62 . . 121.6(5) ?
C64 C63 H63 . . 119.2 ?
C62 C63 H63 . . 119.2 ?
C63 C64 C65 . . 119.8(5) ?
C63 C64 H64 . . 120.1 ?
C65 C64 H64 . . 120.1 ?
C64 C65 C66 . . 120.4(4) ?
C64 C65 C70 . . 119.7(4) ?
C66 C65 C70 . . 119.9(4) ?
C67 C66 C65 . . 119.9(4) ?
C67 C66 H66 . . 120.0 ?
C65 C66 H66 . . 120.0 ?
C66 C67 C68 . . 120.7(4) ?
C66 C67 H67 . . 119.6 ?
C68 C67 H67 . . 119.6 ?
C69 C68 C67 . . 121.0(4) ?
C69 C68 H68 . . 119.5 ?
C67 C68 H68 . . 119.5 ?
C68 C69 C70 . . 120.5(4) ?
C68 C69 H69 . . 119.8 ?
C70 C69 H69 . . 119.8 ?
C65 C70 C69 . . 117.9(4) ?
C65 C70 C61 . . 119.4(4) ?
C69 C70 C61 . . 122.7(4) ?
O72 C71 C61 . . 112.0(3) ?
O72 C71 C73 . . 106.4(3) ?
C61 C71 C73 . . 112.9(3) ?
O72 C71 H71 . . 108.5 ?
C61 C71 H71 . . 108.5 ?
C73 C71 H71 . . 108.5 ?
C71 O72 H72 . . 109.5 ?
C81 C73 C74 . . 103.3(3) ?
C81 C73 C71 . . 113.6(3) ?
C74 C73 C71 . . 117.2(3) ?
C81 C73 H73 . . 107.4 ?
C74 C73 H73 . . 107.4 ?
C71 C73 H73 . . 107.4 ?
C75 C74 C79 . . 120.4(4) ?
C75 C74 C73 . . 131.7(4) ?
C79 C74 C73 . . 107.8(4) ?
C74 C75 C76 . . 119.4(4) ?
C74 C75 H75 . . 120.3 ?
C76 C75 H75 . . 120.3 ?
C77 C76 C75 . . 120.0(4) ?
C77 C76 H76 . . 120.0 ?
C75 C76 H76 . . 120.0 ?
C78 C77 C76 . . 122.0(4) ?
C78 C77 H77 . . 119.0 ?
C76 C77 H77 . . 119.0 ?
C77 C78 C79 . . 118.8(4) ?
C77 C78 H78 . . 120.6 ?
C79 C78 H78 . . 120.6 ?
C78 C79 C74 . . 119.5(4) ?
C78 C79 C80 . . 131.7(4) ?
C74 C79 C80 . . 108.9(4) ?
C81 C80 C79 . . 109.9(4) ?
C81 C80 H80 . . 125.1 ?
C79 C80 H80 . . 125.1 ?
C80 C81 C82 . . 128.0(4) ?
C80 C81 C73 . . 110.1(3) ?
C82 C81 C73 . . 121.8(3) ?
C81 C82 C83 . . 115.4(3) ?
C81 C82 H82A . . 108.4 ?
C83 C82 H82A . . 108.4 ?
C81 C82 H82B . . 108.4 ?
C83 C82 H82B . . 108.4 ?
H82A C82 H82B . . 107.5 ?
C82 C83 C84 . . 114.5(4) ?
C82 C83 H83A . . 108.6 ?
C84 C83 H83A . . 108.6 ?
C82 C83 H83B . . 108.6 ?
C84 C83 H83B . . 108.6 ?
H83A C83 H83B . . 107.6 ?
C85 C84 C83 . . 111.9(4) ?
C83 C84 C85B . . 113.2(11) ?
C85 C84 H84A . . 109.2 ?
C83 C84 H84A . . 109.2 ?
C85 C84 H84B . . 109.2 ?
C83 C84 H84B . . 109.2 ?
H84A C84 H84B . . 107.9 ?
C83 C84 H84C . . 108.9 ?
C85B C84 H84C . . 108.9 ?
C83 C84 H84D . . 108.9 ?
C85B C84 H84D . . 108.9 ?
H84C C84 H84D . . 107.7 ?
C84 C85 H85A . . 109.5 ?
C84 C85 H85B . . 109.5 ?
H85A C85 H85B . . 109.5 ?
C84 C85 H85C . . 109.5 ?
H85A C85 H85C . . 109.5 ?
H85B C85 H85C . . 109.5 ?
C84 C85B H85D . . 109.5 ?
C84 C85B H85E . . 109.5 ?
H85D C85B H85E . . 109.5 ?
C84 C85B H85F . . 109.5 ?
H85D C85B H85F . . 109.5 ?
H85E C85B H85F . . 109.5 ?
C92 C91 C100 . . 118.9(4) ?
C92 C91 C101 . . 120.2(4) ?
C100 C91 C101 . . 120.5(3) ?
C91 C92 C93 . . 121.6(4) ?
C91 C92 H92 . . 119.2 ?
C93 C92 H92 . . 119.2 ?
C94 C93 C92 . . 120.9(4) ?
C94 C93 H93 . . 119.6 ?
C92 C93 H93 . . 119.6 ?
C93 C94 C95 . . 120.1(4) ?
C93 C94 H94 . . 119.9 ?
C95 C94 H94 . . 119.9 ?
C94 C95 C100 . . 119.3(4) ?
C94 C95 C96 . . 121.8(4) ?
C100 C95 C96 . . 118.9(4) ?
C97 C96 C95 . . 121.0(4) ?
C97 C96 H96 . . 119.5 ?
C95 C96 H96 . . 119.5 ?
C96 C97 C98 . . 120.4(4) ?
C96 C97 H97 . . 119.8 ?
C98 C97 H97 . . 119.8 ?
C99 C98 C97 . . 120.8(4) ?
C99 C98 H98 . . 119.6 ?
C97 C98 H98 . . 119.6 ?
C98 C99 C100 . . 121.0(4) ?
C98 C99 H99 . . 119.5 ?
C100 C99 H99 . . 119.5 ?
C99 C100 C95 . . 117.9(4) ?
C99 C100 C91 . . 123.0(4) ?
C95 C100 C91 . . 119.1(4) ?
O102 C101 C91 . . 111.4(3) ?
O102 C101 C103 . . 107.3(3) ?
C91 C101 C103 . . 111.9(3) ?
O102 C101 H101 . . 108.7 ?
C91 C101 H101 . . 108.7 ?
C103 C101 H101 . . 108.7 ?
C101 O102 H102 . . 109.5 ?
C111 C103 C104 . . 103.3(3) ?
C111 C103 C101 . . 112.5(3) ?
C104 C103 C101 . . 116.1(3) ?
C111 C103 H103 . . 108.2 ?
C104 C103 H103 . . 108.2 ?
C101 C103 H103 . . 108.2 ?
C105 C104 C109 . . 121.1(4) ?
C105 C104 C103 . . 131.1(3) ?
C109 C104 C103 . . 107.8(3) ?
C104 C105 C106 . . 118.1(4) ?
C104 C105 H105 . . 120.9 ?
C106 C105 H105 . . 120.9 ?
C107 C106 C105 . . 121.0(4) ?
C107 C106 H106 . . 119.5 ?
C105 C106 H106 . . 119.5 ?
C108 C107 C106 . . 121.2(4) ?
C108 C107 H107 . . 119.4 ?
C106 C107 H107 . . 119.4 ?
C107 C108 C109 . . 118.9(4) ?
C107 C108 H108 . . 120.6 ?
C109 C108 H108 . . 120.6 ?
C108 C109 C104 . . 119.7(4) ?
C108 C109 C110 . . 131.9(4) ?
C104 C109 C110 . . 108.4(3) ?
C111 C110 C109 . . 110.7(4) ?
C111 C110 H110 . . 124.7 ?
C109 C110 H110 . . 124.7 ?
C110 C111 C112 . . 126.9(4) ?
C110 C111 C103 . . 109.8(3) ?
C112 C111 C103 . . 123.3(3) ?
C213 C112 C111 . . 113.5(13) ?
C111 C112 C113 . . 113.9(4) ?
C111 C112 H11A . . 108.8 ?
C113 C112 H11A . . 108.8 ?
C111 C112 H11B . . 108.8 ?
C113 C112 H11B . . 108.8 ?
H11A C112 H11B . . 107.7 ?
C213 C112 H11C . . 108.9 ?
C111 C112 H11C . . 108.9 ?
C213 C112 H11D . . 108.9 ?
C111 C112 H11D . . 108.9 ?
H11C C112 H11D . . 107.7 ?
C114 C113 C112 . . 115.0(5) ?
C114 C113 H11E . . 108.5 ?
C112 C113 H11E . . 108.5 ?
C114 C113 H11F . . 108.5 ?
C112 C113 H11F . . 108.5 ?
H11E C113 H11F . . 107.5 ?
C113 C114 C115 . . 113.6(5) ?
C113 C114 H11G . . 108.8 ?
C115 C114 H11G . . 108.8 ?
C113 C114 H11H . . 108.8 ?
C115 C114 H11H . . 108.8 ?
H11G C114 H11H . . 107.7 ?
C114 C115 H11I . . 109.5 ?
C114 C115 H11J . . 109.5 ?
H11I C115 H11J . . 109.5 ?
C114 C115 H11K . . 109.5 ?
H11I C115 H11K . . 109.5 ?
H11J C115 H11K . . 109.5 ?
C112 C213 C214 . . 109.(2) ?
C112 C213 H21C . . 109.8 ?
C214 C213 H21C . . 109.8 ?
C112 C213 H21D . . 109.8 ?
C214 C213 H21D . . 109.8 ?
H21C C213 H21D . . 108.2 ?
C213 C214 C215 . . 110.(2) ?
C213 C214 H21E . . 109.8 ?
C215 C214 H21E . . 109.8 ?
C213 C214 H21F . . 109.8 ?
C215 C214 H21F . . 109.8 ?
H21E C214 H21F . . 108.2 ?
C214 C215 H21G . . 109.5 ?
C214 C215 H21H . . 109.5 ?
H21G C215 H21H . . 109.5 ?
C214 C215 H21I . . 109.5 ?
H21G C215 H21I . . 109.5 ?
H21H C215 H21I . . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C10 C1 C2 C3 . . . . 0.2(7) ?
C11 C1 C2 C3 . . . . 175.0(4) ?
C1 C2 C3 C4 . . . . -1.3(8) ?
C2 C3 C4 C5 . . . . 1.0(8) ?
C3 C4 C5 C6 . . . . -178.3(5) ?
C3 C4 C5 C10 . . . . 0.2(8) ?
C4 C5 C6 C7 . . . . 179.7(5) ?
C10 C5 C6 C7 . . . . 1.2(7) ?
C5 C6 C7 C8 . . . . 0.6(7) ?
C6 C7 C8 C9 . . . . -2.0(6) ?
C7 C8 C9 C10 . . . . 1.6(6) ?
C8 C9 C10 C5 . . . . 0.2(6) ?
C8 C9 C10 C1 . . . . -178.7(4) ?
C4 C5 C10 C9 . . . . 179.9(4) ?
C6 C5 C10 C9 . . . . -1.6(6) ?
C4 C5 C10 C1 . . . . -1.2(6) ?
C6 C5 C10 C1 . . . . 177.4(4) ?
C2 C1 C10 C9 . . . . 179.8(4) ?
C11 C1 C10 C9 . . . . 5.3(6) ?
C2 C1 C10 C5 . . . . 1.0(6) ?
C11 C1 C10 C5 . . . . -173.6(3) ?
C2 C1 C11 O12 . . . . 19.0(5) ?
C10 C1 C11 O12 . . . . -166.3(3) ?
C2 C1 C11 C13 . . . . -101.8(4) ?
C10 C1 C11 C13 . . . . 72.8(5) ?
O12 C11 C13 C14 . . . . -73.9(4) ?
C1 C11 C13 C14 . . . . 49.6(5) ?
O12 C11 C13 C21 . . . . 45.6(4) ?
C1 C11 C13 C21 . . . . 169.0(3) ?
C21 C13 C14 C15 . . . . 177.8(4) ?
C11 C13 C14 C15 . . . . -58.2(6) ?
C21 C13 C14 C19 . . . . 1.0(4) ?
C11 C13 C14 C19 . . . . 125.0(4) ?
C19 C14 C15 C16 . . . . -2.0(6) ?
C13 C14 C15 C16 . . . . -178.3(4) ?
C14 C15 C16 C17 . . . . 1.4(7) ?
C15 C16 C17 C18 . . . . 0.3(7) ?
C16 C17 C18 C19 . . . . -1.5(7) ?
C15 C14 C19 C18 . . . . 0.8(6) ?
C13 C14 C19 C18 . . . . 177.9(4) ?
C15 C14 C19 C20 . . . . -178.4(4) ?
C13 C14 C19 C20 . . . . -1.3(4) ?
C17 C18 C19 C14 . . . . 0.9(6) ?
C17 C18 C19 C20 . . . . 179.9(4) ?
C14 C19 C20 C21 . . . . 1.0(5) ?
C18 C19 C20 C21 . . . . -178.0(4) ?
C19 C20 C21 C22 . . . . -178.3(4) ?
C19 C20 C21 C13 . . . . -0.3(4) ?
C14 C13 C21 C20 . . . . -0.4(4) ?
C11 C13 C21 C20 . . . . -127.3(3) ?
C14 C13 C21 C22 . . . . 177.6(3) ?
C11 C13 C21 C22 . . . . 50.7(5) ?
C20 C21 C22 C23 . . . . -1.3(6) ?
C13 C21 C22 C23 . . . . -179.0(3) ?
C21 C22 C23 C24 . . . . 175.0(4) ?
C22 C23 C24 C25 . . . . -177.5(4) ?
C40 C31 C32 C33 . . . . 0.9(6) ?
C41 C31 C32 C33 . . . . -175.6(4) ?
C31 C32 C33 C34 . . . . -0.9(8) ?
C32 C33 C34 C35 . . . . 0.3(9) ?
C33 C34 C35 C36 . . . . 179.8(5) ?
C33 C34 C35 C40 . . . . 0.2(8) ?
C34 C35 C36 C37 . . . . 179.7(5) ?
C40 C35 C36 C37 . . . . -0.7(7) ?
C35 C36 C37 C38 . . . . 1.3(8) ?
C36 C37 C38 C39 . . . . -1.3(7) ?
C37 C38 C39 C40 . . . . 0.7(7) ?
C38 C39 C40 C31 . . . . 179.8(4) ?
C38 C39 C40 C35 . . . . -0.1(6) ?
C32 C31 C40 C39 . . . . 179.7(4) ?
C41 C31 C40 C39 . . . . -3.7(6) ?
C32 C31 C40 C35 . . . . -0.4(6) ?
C41 C31 C40 C35 . . . . 176.2(3) ?
C34 C35 C40 C39 . . . . 179.7(4) ?
C36 C35 C40 C39 . . . . 0.1(6) ?
C34 C35 C40 C31 . . . . -0.2(6) ?
C36 C35 C40 C31 . . . . -179.8(4) ?
C32 C31 C41 O42 . . . . -18.2(5) ?
C40 C31 C41 O42 . . . . 165.3(3) ?
C32 C31 C41 C43 . . . . 102.3(4) ?
C40 C31 C41 C43 . . . . -74.2(5) ?
O42 C41 C43 C51 . . . . -50.4(4) ?
C31 C41 C43 C51 . . . . -173.3(3) ?
O42 C41 C43 C44 . . . . 69.5(4) ?
C31 C41 C43 C44 . . . . -53.4(4) ?
C51 C43 C44 C45 . . . . -177.2(4) ?
C41 C43 C44 C45 . . . . 57.7(5) ?
C51 C43 C44 C49 . . . . -1.7(4) ?
C41 C43 C44 C49 . . . . -126.9(3) ?
C49 C44 C45 C46 . . . . 2.4(5) ?
C43 C44 C45 C46 . . . . 177.3(4) ?
C44 C45 C46 C47 . . . . -1.4(6) ?
C45 C46 C47 C48 . . . . 0.0(7) ?
C46 C47 C48 C49 . . . . 0.5(6) ?
C47 C48 C49 C44 . . . . 0.4(6) ?
C47 C48 C49 C50 . . . . -179.3(4) ?
C45 C44 C49 C48 . . . . -1.9(5) ?
C43 C44 C49 C48 . . . . -177.9(3) ?
C45 C44 C49 C50 . . . . 177.8(3) ?
C43 C44 C49 C50 . . . . 1.8(4) ?
C48 C49 C50 C51 . . . . 178.5(4) ?
C44 C49 C50 C51 . . . . -1.2(4) ?
C49 C50 C51 C43 . . . . 0.0(4) ?
C49 C50 C51 C52 . . . . -179.5(4) ?
C44 C43 C51 C50 . . . . 1.0(4) ?
C41 C43 C51 C50 . . . . 128.2(4) ?
C44 C43 C51 C52 . . . . -179.4(3) ?
C41 C43 C51 C52 . . . . -52.2(4) ?
C50 C51 C52 C53 . . . . 9.5(6) ?
C43 C51 C52 C53 . . . . -169.9(3) ?
C51 C52 C53 C54 . . . . 178.6(3) ?
C52 C53 C54 C55 . . . . -170.7(4) ?
C70 C61 C62 C63 . . . . -0.4(6) ?
C71 C61 C62 C63 . . . . 172.9(4) ?
C61 C62 C63 C64 . . . . -0.9(7) ?
C62 C63 C64 C65 . . . . 0.4(8) ?
C63 C64 C65 C66 . . . . -177.3(4) ?
C63 C64 C65 C70 . . . . 1.5(7) ?
C64 C65 C66 C67 . . . . 179.9(4) ?
C70 C65 C66 C67 . . . . 1.2(6) ?
C65 C66 C67 C68 . . . . 0.5(7) ?
C66 C67 C68 C69 . . . . -0.8(7) ?
C67 C68 C69 C70 . . . . -0.5(6) ?
C64 C65 C70 C69 . . . . 178.8(4) ?
C66 C65 C70 C69 . . . . -2.4(6) ?
C64 C65 C70 C61 . . . . -2.8(6) ?
C66 C65 C70 C61 . . . . 176.0(4) ?
C68 C69 C70 C65 . . . . 2.1(6) ?
C68 C69 C70 C61 . . . . -176.3(4) ?
C62 C61 C70 C65 . . . . 2.2(6) ?
C71 C61 C70 C65 . . . . -171.2(3) ?
C62 C61 C70 C69 . . . . -179.5(4) ?
C71 C61 C70 C69 . . . . 7.0(6) ?
C62 C61 C71 O72 . . . . 15.9(5) ?
C70 C61 C71 O72 . . . . -170.9(3) ?
C62 C61 C71 C73 . . . . -104.2(4) ?
C70 C61 C71 C73 . . . . 69.0(4) ?
O72 C71 C73 C81 . . . . 49.3(4) ?
C61 C71 C73 C81 . . . . 172.6(3) ?
O72 C71 C73 C74 . . . . -71.3(4) ?
C61 C71 C73 C74 . . . . 52.0(4) ?
C81 C73 C74 C75 . . . . 177.5(4) ?
C71 C73 C74 C75 . . . . -56.7(5) ?
C81 C73 C74 C79 . . . . 1.4(4) ?
C71 C73 C74 C79 . . . . 127.2(3) ?
C79 C74 C75 C76 . . . . -1.3(6) ?
C73 C74 C75 C76 . . . . -177.0(4) ?
C74 C75 C76 C77 . . . . 0.1(6) ?
C75 C76 C77 C78 . . . . 1.3(6) ?
C76 C77 C78 C79 . . . . -1.4(6) ?
C77 C78 C79 C74 . . . . 0.2(5) ?
C77 C78 C79 C80 . . . . 178.7(4) ?
C75 C74 C79 C78 . . . . 1.1(5) ?
C73 C74 C79 C78 . . . . 177.7(3) ?
C75 C74 C79 C80 . . . . -177.7(3) ?
C73 C74 C79 C80 . . . . -1.1(4) ?
C78 C79 C80 C81 . . . . -178.3(4) ?
C74 C79 C80 C81 . . . . 0.3(4) ?
C79 C80 C81 C82 . . . . -178.6(4) ?
C79 C80 C81 C73 . . . . 0.6(4) ?
C74 C73 C81 C80 . . . . -1.2(4) ?
C71 C73 C81 C80 . . . . -129.3(3) ?
C74 C73 C81 C82 . . . . 178.0(3) ?
C71 C73 C81 C82 . . . . 49.9(5) ?
C80 C81 C82 C83 . . . . -4.1(6) ?
C73 C81 C82 C83 . . . . 176.8(3) ?
C81 C82 C83 C84 . . . . 178.9(3) ?
C82 C83 C84 C85 . . . . 173.3(4) ?
C82 C83 C84 C85B . . . . -92.2(12) ?
C100 C91 C92 C93 . . . . 2.7(6) ?
C101 C91 C92 C93 . . . . -171.4(3) ?
C91 C92 C93 C94 . . . . 0.2(7) ?
C92 C93 C94 C95 . . . . -2.2(7) ?
C93 C94 C95 C100 . . . . 1.3(6) ?
C93 C94 C95 C96 . . . . 179.5(4) ?
C94 C95 C96 C97 . . . . 179.8(4) ?
C100 C95 C96 C97 . . . . -2.0(6) ?
C95 C96 C97 C98 . . . . -0.4(6) ?
C96 C97 C98 C99 . . . . 2.0(6) ?
C97 C98 C99 C100 . . . . -1.3(6) ?
C98 C99 C100 C95 . . . . -1.0(5) ?
C98 C99 C100 C91 . . . . 178.3(3) ?
C94 C95 C100 C99 . . . . -179.1(4) ?
C96 C95 C100 C99 . . . . 2.6(5) ?
C94 C95 C100 C91 . . . . 1.6(5) ?
C96 C95 C100 C91 . . . . -176.7(4) ?
C92 C91 C100 C99 . . . . 177.2(3) ?
C101 C91 C100 C99 . . . . -8.8(5) ?
C92 C91 C100 C95 . . . . -3.5(5) ?
C101 C91 C100 C95 . . . . 170.5(3) ?
C92 C91 C101 O102 . . . . -18.0(5) ?
C100 C91 C101 O102 . . . . 168.0(3) ?
C92 C91 C101 C103 . . . . 102.1(4) ?
C100 C91 C101 C103 . . . . -71.8(4) ?
O102 C101 C103 C111 . . . . -42.9(4) ?
C91 C101 C103 C111 . . . . -165.4(3) ?
O102 C101 C103 C104 . . . . 75.9(4) ?
C91 C101 C103 C104 . . . . -46.7(4) ?
C111 C103 C104 C105 . . . . -175.9(3) ?
C101 C103 C104 C105 . . . . 60.4(5) ?
C111 C103 C104 C109 . . . . 0.3(4) ?
C101 C103 C104 C109 . . . . -123.4(3) ?
C109 C104 C105 C106 . . . . 2.9(5) ?
C103 C104 C105 C106 . . . . 178.6(3) ?
C104 C105 C106 C107 . . . . -1.1(5) ?
C105 C106 C107 C108 . . . . -0.9(6) ?
C106 C107 C108 C109 . . . . 1.0(5) ?
C107 C108 C109 C104 . . . . 0.8(5) ?
C107 C108 C109 C110 . . . . -179.3(3) ?
C105 C104 C109 C108 . . . . -2.8(5) ?
C103 C104 C109 C108 . . . . -179.4(3) ?
C105 C104 C109 C110 . . . . 177.3(3) ?
C103 C104 C109 C110 . . . . 0.7(4) ?
C108 C109 C110 C111 . . . . 178.6(4) ?
C104 C109 C110 C111 . . . . -1.5(4) ?
C109 C110 C111 C112 . . . . 179.9(3) ?
C109 C110 C111 C103 . . . . 1.6(4) ?
C104 C103 C111 C110 . . . . -1.2(4) ?
C101 C103 C111 C110 . . . . 124.9(3) ?
C104 C103 C111 C112 . . . . -179.5(3) ?
C101 C103 C111 C112 . . . . -53.4(4) ?
C110 C111 C112 C213 . . . . 26.3(19) ?
C103 C111 C112 C213 . . . . -155.6(18) ?
C110 C111 C112 C113 . . . . -5.0(6) ?
C103 C111 C112 C113 . . . . 173.0(4) ?
C111 C112 C113 C114 . . . . 179.7(4) ?
C112 C113 C114 C115 . . . . -68.7(8) ?
C111 C112 C213 C214 . . . . 177.0(19) ?
C112 C213 C214 C215 . . . . 170.(3) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O12 H12 O102 . 0.84 1.90 2.692(3) 157.9 ?
O42 H42 O12 . 0.84 1.98 2.705(3) 144.7 ?
O72 H72 O42 . 0.84 1.94 2.732(4) 155.7 ?
O102 H102 O72 . 0.84 1.93 2.727(3) 157.4 ?



