# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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. 
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data_wy067_0m
_database_code_depnum_ccdc_archive 'CCDC 1826979'
_audit_update_record             
;
2018-03-01 deposited with the CCDC.
2018-05-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H78 O2'
_chemical_formula_weight         903.28

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'

_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                   12.134(3)
_cell_length_b                   13.857(4)
_cell_length_c                   17.116(4)
_cell_angle_alpha                70.214(5)
_cell_angle_beta                 75.507(5)
_cell_angle_gamma                73.496(5)
_cell_volume                     2558.1(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2286
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      20.73

_exptl_crystal_description       Block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_F_000             980
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.086
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.063
_exptl_absorpt_coefficient_mu    0.068
_shelx_estimated_absorpt_T_min   0.994
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6996
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44928
_diffrn_reflns_av_unetI/netI     0.0997
_diffrn_reflns_av_R_equivalents  0.1182
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.283
_diffrn_reflns_theta_max         25.403
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9269
_reflns_number_gt                5073
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0618P)²+0.6363P] 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         9269
_refine_ls_number_parameters     641
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.1305
_refine_ls_R_factor_gt           0.0604
_refine_ls_wR_factor_ref         0.1658
_refine_ls_wR_factor_gt          0.1323
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.022
_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 0.20123(17) 0.45327(15) 0.06932(12) 0.0286(5) Uani 1 1 d . . . . .
O2 O 0.88425(16) 0.64424(15) 0.63902(12) 0.0272(5) Uani 1 1 d . . . . .
C1 C 0.6110(2) 0.3368(2) 0.24775(18) 0.0250(7) Uani 1 1 d . . . . .
H1A H 0.6173 0.2945 0.2126 0.030 Uiso 1 1 calc R U . . .
C2 C 0.5705(2) 0.4411(2) 0.22011(18) 0.0234(7) Uani 1 1 d . . . . .
H2A H 0.5480 0.4703 0.1661 0.028 Uiso 1 1 calc R U . . .
C3 C 0.5601(2) 0.5102(2) 0.26990(17) 0.0221(6) Uani 1 1 d . . . . .
C4 C 0.5093(2) 0.6188(2) 0.24552(17) 0.0198(6) Uani 1 1 d . . . . .
C5 C 0.4378(2) 0.6672(2) 0.17924(17) 0.0211(6) Uani 1 1 d . . . . .
C6 C 0.4086(2) 0.7733(2) 0.14938(18) 0.0236(7) Uani 1 1 d . . . . .
H6A H 0.3655 0.8033 0.1044 0.028 Uiso 1 1 calc R U . . .
C7 C 0.4392(2) 0.8421(2) 0.18189(17) 0.0234(7) Uani 1 1 d . . . . .
C8 C 0.4080(2) 0.9511(2) 0.15017(17) 0.0234(7) Uani 1 1 d . . . . .
H8A H 0.3701 0.9803 0.1024 0.028 Uiso 1 1 calc R U . . .
C9 C 0.4300(2) 1.0190(2) 0.18577(18) 0.0243(7) Uani 1 1 d . . . . .
C10 C 0.4839(2) 0.9735(2) 0.25606(18) 0.0239(7) Uani 1 1 d . . . . .
H10A H 0.4989 1.0179 0.2822 0.029 Uiso 1 1 calc R U . . .
C11 C 0.5172(2) 0.8644(2) 0.29005(17) 0.0221(6) Uani 1 1 d . . . . .
C12 C 0.5763(2) 0.8187(2) 0.35985(17) 0.0239(7) Uani 1 1 d . . . . .
H12A H 0.5912 0.8643 0.3850 0.029 Uiso 1 1 calc R U . . .
C13 C 0.6130(2) 0.7137(2) 0.39290(17) 0.0225(7) Uani 1 1 d . . . . .
C14 C 0.5880(2) 0.6407(2) 0.35847(17) 0.0208(6) Uani 1 1 d . . . . .
C15 C 0.6150(2) 0.5299(2) 0.39296(17) 0.0211(6) Uani 1 1 d . . . . .
C16 C 0.6472(2) 0.4777(2) 0.47474(17) 0.0232(7) Uani 1 1 d . . . . .
H16A H 0.6469 0.5191 0.5092 0.028 Uiso 1 1 calc R U . . .
C17 C 0.6780(2) 0.3720(2) 0.50453(18) 0.0265(7) Uani 1 1 d . . . . .
H17A H 0.6979 0.3413 0.5593 0.032 Uiso 1 1 calc R U . . .
C18 C 0.6813(2) 0.3054(2) 0.45573(18) 0.0238(7) Uani 1 1 d . . . . .
C19 C 0.7139(3) 0.1964(2) 0.48500(19) 0.0304(7) Uani 1 1 d . . . . .
H19A H 0.7368 0.1652 0.5388 0.036 Uiso 1 1 calc R U . . .
C20 C 0.7142(3) 0.1315(2) 0.43825(19) 0.0345(8) Uani 1 1 d . . . . .
C21 C 0.6793(3) 0.1798(2) 0.36026(18) 0.0285(7) Uani 1 1 d . . . . .
H21A H 0.6792 0.1369 0.3272 0.034 Uiso 1 1 calc R U . . .
C22 C 0.6447(2) 0.2880(2) 0.32856(18) 0.0219(6) Uani 1 1 d . . . . .
C23 C 0.6449(2) 0.3536(2) 0.37633(17) 0.0214(6) Uani 1 1 d . . . . .
C24 C 0.6069(2) 0.4655(2) 0.34602(17) 0.0202(6) Uani 1 1 d . . . . .
C25 C 0.5315(2) 0.6849(2) 0.28595(17) 0.0212(6) Uani 1 1 d . . . . .
C26 C 0.4960(2) 0.7963(2) 0.25282(17) 0.0200(6) Uani 1 1 d . . . . .
C27 C 0.3821(2) 0.6068(2) 0.14900(18) 0.0225(7) Uani 1 1 d . . . . .
C28 C 0.3917(2) 0.6206(2) 0.06363(18) 0.0240(7) Uani 1 1 d . . . . .
H28A H 0.4388 0.6661 0.0243 0.029 Uiso 1 1 calc R U . . .
C29 C 0.3350(2) 0.5701(2) 0.03415(18) 0.0256(7) Uani 1 1 d . . . . .
H29A H 0.3446 0.5795 -0.0246 0.031 Uiso 1 1 calc R U . . .
C30 C 0.2640(2) 0.5054(2) 0.09093(18) 0.0242(7) Uani 1 1 d . . . . .
C31 C 0.2539(2) 0.4893(2) 0.17678(17) 0.0232(7) Uani 1 1 d . . . . .
H31A H 0.2065 0.4439 0.2159 0.028 Uiso 1 1 calc R U . . .
C32 C 0.3126(2) 0.5390(2) 0.20529(18) 0.0240(7) Uani 1 1 d . . . . .
H32A H 0.3057 0.5270 0.2642 0.029 Uiso 1 1 calc R U . . .
C33 C 0.2201(3) 0.4565(2) -0.01703(18) 0.0276(7) Uani 1 1 d . . . . .
H33A H 0.3038 0.4295 -0.0363 0.033 Uiso 1 1 calc R U . . .
H33B H 0.1973 0.5299 -0.0520 0.033 Uiso 1 1 calc R U . . .
C34 C 0.1482(2) 0.3901(2) -0.02615(18) 0.0266(7) Uani 1 1 d . . . . .
H34A H 0.0650 0.4270 -0.0205 0.032 Uiso 1 1 calc R U . . .
H34B H 0.1557 0.3230 0.0196 0.032 Uiso 1 1 calc R U . . .
C35 C 0.1865(3) 0.3672(2) -0.11076(18) 0.0294(7) Uani 1 1 d . . . . .
H35A H 0.1872 0.4345 -0.1559 0.035 Uiso 1 1 calc R U . . .
H35B H 0.2673 0.3245 -0.1137 0.035 Uiso 1 1 calc R U . . .
C36 C 0.1095(3) 0.3096(2) -0.12722(18) 0.0306(7) Uani 1 1 d . . . . .
H36A H 0.1044 0.2443 -0.0805 0.037 Uiso 1 1 calc R U . . .
H36B H 0.0298 0.3543 -0.1289 0.037 Uiso 1 1 calc R U . . .
C37 C 0.1566(3) 0.2826(2) -0.20942(19) 0.0311(7) Uani 1 1 d . . . . .
H37A H 0.2370 0.2397 -0.2074 0.037 Uiso 1 1 calc R U . . .
H37B H 0.1614 0.3487 -0.2554 0.037 Uiso 1 1 calc R U . . .
C38 C 0.0856(3) 0.2230(2) -0.2315(2) 0.0328(8) Uani 1 1 d . . . . .
H38A H 0.1275 0.2038 -0.2836 0.039 Uiso 1 1 calc R U . . .
H38B H 0.0801 0.1569 -0.1857 0.039 Uiso 1 1 calc R U . . .
C39 C -0.0368(3) 0.2850(3) -0.2446(2) 0.0359(8) Uani 1 1 d . . . . .
H39A H -0.0340 0.3595 -0.2741 0.043 Uiso 1 1 calc R U . . .
H39B H -0.0870 0.2820 -0.1889 0.043 Uiso 1 1 calc R U . . .
C40 C -0.0918(3) 0.2452(3) -0.2953(2) 0.0380(8) Uani 1 1 d . . . . .
H40A H -0.1709 0.2896 -0.3011 0.046 Uiso 1 1 calc R U . . .
H40B H -0.0448 0.2535 -0.3525 0.046 Uiso 1 1 calc R U . . .
C41 C -0.1014(3) 0.1317(3) -0.2570(2) 0.0370(8) Uani 1 1 d . . . . .
H41A H -0.1491 0.1229 -0.1999 0.044 Uiso 1 1 calc R U . . .
H41B H -0.0226 0.0866 -0.2511 0.044 Uiso 1 1 calc R U . . .
C42 C -0.1560(3) 0.0962(3) -0.3098(2) 0.0420(9) Uani 1 1 d . . . . .
H42A H -0.1606 0.0224 -0.2828 0.063 Uiso 1 1 calc R U . . .
H42B H -0.2346 0.1397 -0.3148 0.063 Uiso 1 1 calc R U . . .
H42C H -0.1082 0.1034 -0.3660 0.063 Uiso 1 1 calc R U . . .
C43 C 0.3925(2) 1.1386(2) 0.15021(18) 0.0254(7) Uani 1 1 d D . . . .
C44 C 0.4708(3) 1.1957(2) 0.1673(2) 0.0426(9) Uani 1 1 d D . . . .
H44A H 0.4711 1.1750 0.2280 0.064 Uiso 1 1 calc R U . . .
H44B H 0.5505 1.1770 0.1376 0.064 Uiso 1 1 calc R U . . .
H44C H 0.4411 1.2718 0.1473 0.064 Uiso 1 1 calc R U . . .
C45 C 0.2680(3) 1.1739(3) 0.1944(2) 0.0469(10) Uani 1 1 d D . . . .
H45A H 0.2661 1.1526 0.2554 0.070 Uiso 1 1 calc R U . . .
H45B H 0.2431 1.2505 0.1740 0.070 Uiso 1 1 calc R U . . .
H45C H 0.2151 1.1410 0.1822 0.070 Uiso 1 1 calc R U . . .
C46 C 0.3938(3) 1.1723(2) 0.05565(18) 0.0358(8) Uani 1 1 d D . . . .
H46A H 0.3439 1.1364 0.0435 0.054 Uiso 1 1 calc R U . . .
H46B H 0.3644 1.2485 0.0361 0.054 Uiso 1 1 calc R U . . .
H46C H 0.4738 1.1537 0.0265 0.054 Uiso 1 1 calc R U . . .
C47 C 0.6853(2) 0.6836(2) 0.46019(17) 0.0208(6) Uani 1 1 d . . . . .
C48 C 0.8046(2) 0.6435(2) 0.44554(18) 0.0237(7) Uani 1 1 d . . . . .
H48A H 0.8395 0.6260 0.3945 0.028 Uiso 1 1 calc R U . . .
C49 C 0.8744(3) 0.6283(2) 0.50353(17) 0.0243(7) Uani 1 1 d . . . . .
H49A H 0.9561 0.6014 0.4919 0.029 Uiso 1 1 calc R U . . .
C50 C 0.8243(2) 0.6528(2) 0.57818(17) 0.0231(7) Uani 1 1 d . . . . .
C51 C 0.7043(2) 0.6896(2) 0.59527(18) 0.0247(7) Uani 1 1 d . . . . .
H51A H 0.6689 0.7035 0.6476 0.030 Uiso 1 1 calc R U . . .
C52 C 0.6366(2) 0.7061(2) 0.53611(17) 0.0221(7) Uani 1 1 d . . . . .
H52A H 0.5550 0.7333 0.5477 0.027 Uiso 1 1 calc R U . . .
C53 C 1.0089(2) 0.6088(2) 0.62389(18) 0.0282(7) Uani 1 1 d . . . . .
H53A H 1.0438 0.6588 0.5737 0.034 Uiso 1 1 calc R U . . .
H53B H 1.0303 0.5390 0.6139 0.034 Uiso 1 1 calc R U . . .
C54 C 1.0527(2) 0.6022(2) 0.70054(18) 0.0285(7) Uani 1 1 d . . . . .
H54A H 1.1366 0.5678 0.6950 0.034 Uiso 1 1 calc R U . . .
H54B H 1.0111 0.5571 0.7506 0.034 Uiso 1 1 calc R U . . .
C55 C 1.0373(3) 0.7075(2) 0.71520(18) 0.0292(7) Uani 1 1 d . . . . .
H55A H 0.9548 0.7454 0.7149 0.035 Uiso 1 1 calc R U . . .
H55B H 1.0859 0.7501 0.6682 0.035 Uiso 1 1 calc R U . . .
C56 C 1.0707(3) 0.6973(2) 0.79789(18) 0.0314(7) Uani 1 1 d . . . . .
H56A H 1.1498 0.6518 0.8008 0.038 Uiso 1 1 calc R U . . .
H56B H 1.0160 0.6616 0.8448 0.038 Uiso 1 1 calc R U . . .
C57 C 1.0698(3) 0.8008(2) 0.81056(19) 0.0337(8) Uani 1 1 d . . . . .
H57A H 0.9894 0.8444 0.8118 0.040 Uiso 1 1 calc R U . . .
H57B H 1.1202 0.8389 0.7617 0.040 Uiso 1 1 calc R U . . .
C58 C 1.1115(3) 0.7890(2) 0.89074(19) 0.0321(7) Uani 1 1 d . . . . .
H58A H 1.1877 0.7384 0.8929 0.038 Uiso 1 1 calc R U . . .
H58B H 1.0554 0.7591 0.9399 0.038 Uiso 1 1 calc R U . . .
C59 C 1.1244(3) 0.8917(2) 0.89784(19) 0.0319(7) Uani 1 1 d . . . . .
H59A H 1.1834 0.9198 0.8501 0.038 Uiso 1 1 calc R U . . .
H59B H 1.0492 0.9434 0.8929 0.038 Uiso 1 1 calc R U . . .
C60 C 1.1606(3) 0.8805(2) 0.97983(19) 0.0339(8) Uani 1 1 d . . . . .
H60A H 1.2358 0.8288 0.9847 0.041 Uiso 1 1 calc R U . . .
H60B H 1.1017 0.8522 1.0275 0.041 Uiso 1 1 calc R U . . .
C61 C 1.1737(3) 0.9832(2) 0.9876(2) 0.0351(8) Uani 1 1 d . . . . .
H61A H 1.1023 1.0379 0.9751 0.042 Uiso 1 1 calc R U . . .
H61B H 1.1804 0.9727 1.0466 0.042 Uiso 1 1 calc R U . . .
C62 C 1.2782(3) 1.0225(3) 0.9298(2) 0.0422(9) Uani 1 1 d . . . . .
H62A H 1.2813 1.0882 0.9380 0.063 Uiso 1 1 calc R U . . .
H62B H 1.3496 0.9697 0.9426 0.063 Uiso 1 1 calc R U . . .
H62C H 1.2714 1.0349 0.8711 0.063 Uiso 1 1 calc R U . . .
C63 C 0.7524(5) 0.0133(3) 0.4719(2) 0.095(2) Uani 1 1 d D . . . .
C64 C 0.7194(6) -0.0302(6) 0.5605(5) 0.0358(10) Uani 0.491(4) 1 d D U P A 2
H64A H 0.7118 0.0223 0.5892 0.054 Uiso 0.491(4) 1 calc R U P A 2
H64B H 0.6446 -0.0505 0.5719 0.054 Uiso 0.491(4) 1 calc R U P A 2
H64C H 0.7793 -0.0922 0.5813 0.054 Uiso 0.491(4) 1 calc R U P A 2
C65 C 0.9100(5) 0.0012(5) 0.4709(4) 0.0364(11) Uani 0.491(4) 1 d D U P A 2
H65A H 0.9486 0.0282 0.4129 0.055 Uiso 0.491(4) 1 calc R U P A 2
H65B H 0.9171 0.0418 0.5057 0.055 Uiso 0.491(4) 1 calc R U P A 2
H65C H 0.9469 -0.0729 0.4935 0.055 Uiso 0.491(4) 1 calc R U P A 2
C66 C 0.7703(8) -0.0466(7) 0.4127(6) 0.0323(15) Uani 0.491(4) 1 d D U P A 2
H66A H 0.7924 -0.0031 0.3553 0.048 Uiso 0.491(4) 1 calc R U P A 2
H66B H 0.8327 -0.1094 0.4262 0.048 Uiso 0.491(4) 1 calc R U P A 2
H66C H 0.6980 -0.0677 0.4168 0.048 Uiso 0.491(4) 1 calc R U P A 2
C64A C 0.5991(5) -0.0158(5) 0.4976(4) 0.0356(11) Uani 0.509(4) 1 d D U P A -2
H64D H 0.5654 0.0096 0.4459 0.053 Uiso 0.509(4) 1 calc R U P A -2
H64E H 0.6048 -0.0918 0.5211 0.053 Uiso 0.509(4) 1 calc R U P A -2
H64F H 0.5491 0.0199 0.5387 0.053 Uiso 0.509(4) 1 calc R U P A -2
C65A C 0.7714(6) -0.0309(6) 0.5547(5) 0.0357(10) Uani 0.509(4) 1 d D U P A -2
H65D H 0.7306 0.0190 0.5871 0.054 Uiso 0.509(4) 1 calc R U P A -2
H65E H 0.7419 -0.0956 0.5797 0.054 Uiso 0.509(4) 1 calc R U P A -2
H65F H 0.8552 -0.0472 0.5556 0.054 Uiso 0.509(4) 1 calc R U P A -2
C66A C 0.8022(7) -0.0429(7) 0.4102(6) 0.0334(15) Uani 0.509(4) 1 d D U P A -2
H66D H 0.7791 0.0007 0.3559 0.050 Uiso 0.509(4) 1 calc R U P A -2
H66E H 0.8874 -0.0598 0.4042 0.050 Uiso 0.509(4) 1 calc R U P A -2
H66F H 0.7741 -0.1081 0.4283 0.050 Uiso 0.509(4) 1 calc R U P A -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 C30 1.368(3) . ?
O1 C33 1.425(3) . ?
O2 C50 1.370(3) . ?
O2 C53 1.436(3) . ?
C1 C2 1.343(4) . ?
C1 C22 1.425(4) . ?
C1 H1A 0.9500 . ?
C2 C3 1.446(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.412(4) . ?
C3 C24 1.424(4) . ?
C4 C25 1.433(4) . ?
C4 C5 1.462(4) . ?
C5 C6 1.355(4) . ?
C5 C27 1.488(4) . ?
C6 C7 1.421(4) . ?
C6 H6A 0.9500 . ?
C7 C8 1.395(4) . ?
C7 C26 1.414(4) . ?
C8 C9 1.392(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.385(4) . ?
C9 C43 1.534(4) . ?
C10 C11 1.401(4) . ?
C10 H10A 0.9500 . ?
C11 C26 1.410(4) . ?
C11 C12 1.415(4) . ?
C12 C13 1.356(4) . ?
C12 H12A 0.9500 . ?
C13 C14 1.459(4) . ?
C13 C47 1.498(4) . ?
C14 C15 1.417(4) . ?
C14 C25 1.435(4) . ?
C15 C24 1.424(4) . ?
C15 C16 1.436(4) . ?
C16 C17 1.350(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.426(4) . ?
C17 H17A 0.9500 . ?
C18 C19 1.392(4) . ?
C18 C23 1.417(4) . ?
C19 C20 1.390(4) . ?
C19 H19A 0.9500 . ?
C20 C21 1.388(4) . ?
C20 C63 1.515(5) . ?
C21 C22 1.387(4) . ?
C21 H21A 0.9500 . ?
C22 C23 1.414(4) . ?
C23 C24 1.434(4) . ?
C25 C26 1.430(4) . ?
C27 C28 1.387(4) . ?
C27 C32 1.397(4) . ?
C28 C29 1.380(4) . ?
C28 H28A 0.9500 . ?
C29 C30 1.386(4) . ?
C29 H29A 0.9500 . ?
C30 C31 1.388(4) . ?
C31 C32 1.379(4) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C33 C34 1.502(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.518(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.516(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.509(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.534(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.517(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.525(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.512(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.511(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C46 1.523(4) . ?
C43 C44 1.529(4) . ?
C43 C45 1.534(4) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C52 1.386(4) . ?
C47 C48 1.387(4) . ?
C48 C49 1.387(4) . ?
C48 H48A 0.9500 . ?
C49 C50 1.380(4) . ?
C49 H49A 0.9500 . ?
C50 C51 1.389(4) . ?
C51 C52 1.381(4) . ?
C51 H51A 0.9500 . ?
C52 H52A 0.9500 . ?
C53 C54 1.501(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.515(4) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.519(4) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.519(4) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.521(4) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.523(4) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.519(4) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.528(4) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.511(4) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C65A 1.390(8) . ?
C63 C64 1.428(8) . ?
C63 C66A 1.434(10) . ?
C63 C66 1.455(9) . ?
C63 C65 1.868(8) . ?
C63 C64A 1.926(8) . ?
C64 C65A 0.612(8) . ?
C64 C64A 1.952(10) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C65A 1.966(10) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C64A H64D 0.9800 . ?
C64A H64E 0.9800 . ?
C64A H64F 0.9800 . ?
C65A H65D 0.9800 . ?
C65A H65E 0.9800 . ?
C65A H65F 0.9800 . ?
C66A H66D 0.9800 . ?
C66A H66E 0.9800 . ?
C66A H66F 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
C30 O1 C33 117.5(2) . . ?
C50 O2 C53 117.9(2) . . ?
C2 C1 C22 121.6(3) . . ?
C2 C1 H1A 119.2 . . ?
C22 C1 H1A 119.2 . . ?
C1 C2 C3 122.1(3) . . ?
C1 C2 H2A 119.0 . . ?
C3 C2 H2A 119.0 . . ?
C4 C3 C24 119.3(3) . . ?
C4 C3 C2 123.3(3) . . ?
C24 C3 C2 117.4(3) . . ?
C3 C4 C25 118.5(2) . . ?
C3 C4 C5 123.0(2) . . ?
C25 C4 C5 118.5(2) . . ?
C6 C5 C4 119.5(2) . . ?
C6 C5 C27 116.7(2) . . ?
C4 C5 C27 123.4(2) . . ?
C5 C6 C7 123.4(3) . . ?
C5 C6 H6A 118.3 . . ?
C7 C6 H6A 118.3 . . ?
C8 C7 C26 120.0(3) . . ?
C8 C7 C6 122.3(3) . . ?
C26 C7 C6 117.5(3) . . ?
C9 C8 C7 122.6(3) . . ?
C9 C8 H8A 118.7 . . ?
C7 C8 H8A 118.7 . . ?
C10 C9 C8 117.0(3) . . ?
C10 C9 C43 121.7(3) . . ?
C8 C9 C43 121.3(3) . . ?
C9 C10 C11 122.4(3) . . ?
C9 C10 H10A 118.8 . . ?
C11 C10 H10A 118.8 . . ?
C10 C11 C26 120.1(3) . . ?
C10 C11 C12 122.0(3) . . ?
C26 C11 C12 117.8(3) . . ?
C13 C12 C11 123.7(3) . . ?
C13 C12 H12A 118.2 . . ?
C11 C12 H12A 118.2 . . ?
C12 C13 C14 120.0(3) . . ?
C12 C13 C47 114.4(2) . . ?
C14 C13 C47 125.4(2) . . ?
C15 C14 C25 118.7(2) . . ?
C15 C14 C13 123.9(2) . . ?
C25 C14 C13 117.4(2) . . ?
C14 C15 C24 119.1(2) . . ?
C14 C15 C16 123.6(3) . . ?
C24 C15 C16 117.2(2) . . ?
C17 C16 C15 122.5(3) . . ?
C17 C16 H16A 118.8 . . ?
C15 C16 H16A 118.8 . . ?
C16 C17 C18 121.5(3) . . ?
C16 C17 H17A 119.2 . . ?
C18 C17 H17A 119.2 . . ?
C19 C18 C23 119.8(3) . . ?
C19 C18 C17 122.4(3) . . ?
C23 C18 C17 117.7(3) . . ?
C20 C19 C18 122.3(3) . . ?
C20 C19 H19A 118.8 . . ?
C18 C19 H19A 118.8 . . ?
C21 C20 C19 117.2(3) . . ?
C21 C20 C63 122.2(3) . . ?
C19 C20 C63 120.6(3) . . ?
C22 C21 C20 122.8(3) . . ?
C22 C21 H21A 118.6 . . ?
C20 C21 H21A 118.6 . . ?
C21 C22 C23 119.7(3) . . ?
C21 C22 C1 122.3(3) . . ?
C23 C22 C1 118.0(3) . . ?
C22 C23 C18 118.1(3) . . ?
C22 C23 C24 120.9(3) . . ?
C18 C23 C24 121.0(3) . . ?
C15 C24 C3 121.1(3) . . ?
C15 C24 C23 119.6(2) . . ?
C3 C24 C23 119.3(2) . . ?
C26 C25 C4 118.8(2) . . ?
C26 C25 C14 120.2(2) . . ?
C4 C25 C14 121.0(3) . . ?
C11 C26 C7 117.8(3) . . ?
C11 C26 C25 120.7(3) . . ?
C7 C26 C25 121.5(2) . . ?
C28 C27 C32 117.7(3) . . ?
C28 C27 C5 121.1(3) . . ?
C32 C27 C5 121.2(3) . . ?
C29 C28 C27 122.0(3) . . ?
C29 C28 H28A 119.0 . . ?
C27 C28 H28A 119.0 . . ?
C28 C29 C30 119.5(3) . . ?
C28 C29 H29A 120.3 . . ?
C30 C29 H29A 120.3 . . ?
O1 C30 C29 124.9(3) . . ?
O1 C30 C31 115.4(2) . . ?
C29 C30 C31 119.7(3) . . ?
C32 C31 C30 120.1(3) . . ?
C32 C31 H31A 120.0 . . ?
C30 C31 H31A 120.0 . . ?
C31 C32 C27 121.1(3) . . ?
C31 C32 H32A 119.5 . . ?
C27 C32 H32A 119.5 . . ?
O1 C33 C34 108.8(2) . . ?
O1 C33 H33A 109.9 . . ?
C34 C33 H33A 109.9 . . ?
O1 C33 H33B 109.9 . . ?
C34 C33 H33B 109.9 . . ?
H33A C33 H33B 108.3 . . ?
C33 C34 C35 111.5(2) . . ?
C33 C34 H34A 109.3 . . ?
C35 C34 H34A 109.3 . . ?
C33 C34 H34B 109.3 . . ?
C35 C34 H34B 109.3 . . ?
H34A C34 H34B 108.0 . . ?
C36 C35 C34 113.9(2) . . ?
C36 C35 H35A 108.8 . . ?
C34 C35 H35A 108.8 . . ?
C36 C35 H35B 108.8 . . ?
C34 C35 H35B 108.8 . . ?
H35A C35 H35B 107.7 . . ?
C37 C36 C35 111.4(3) . . ?
C37 C36 H36A 109.4 . . ?
C35 C36 H36A 109.4 . . ?
C37 C36 H36B 109.4 . . ?
C35 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
C36 C37 C38 115.5(3) . . ?
C36 C37 H37A 108.4 . . ?
C38 C37 H37A 108.4 . . ?
C36 C37 H37B 108.4 . . ?
C38 C37 H37B 108.4 . . ?
H37A C37 H37B 107.5 . . ?
C39 C38 C37 113.7(3) . . ?
C39 C38 H38A 108.8 . . ?
C37 C38 H38A 108.8 . . ?
C39 C38 H38B 108.8 . . ?
C37 C38 H38B 108.8 . . ?
H38A C38 H38B 107.7 . . ?
C38 C39 C40 113.7(3) . . ?
C38 C39 H39A 108.8 . . ?
C40 C39 H39A 108.8 . . ?
C38 C39 H39B 108.8 . . ?
C40 C39 H39B 108.8 . . ?
H39A C39 H39B 107.7 . . ?
C41 C40 C39 114.3(3) . . ?
C41 C40 H40A 108.7 . . ?
C39 C40 H40A 108.7 . . ?
C41 C40 H40B 108.7 . . ?
C39 C40 H40B 108.7 . . ?
H40A C40 H40B 107.6 . . ?
C40 C41 C42 112.1(3) . . ?
C40 C41 H41A 109.2 . . ?
C42 C41 H41A 109.2 . . ?
C40 C41 H41B 109.2 . . ?
C42 C41 H41B 109.2 . . ?
H41A C41 H41B 107.9 . . ?
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 . . ?
C46 C43 C44 108.3(3) . . ?
C46 C43 C9 112.0(2) . . ?
C44 C43 C9 111.8(2) . . ?
C46 C43 C45 108.8(2) . . ?
C44 C43 C45 107.8(3) . . ?
C9 C43 C45 108.1(2) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C52 C47 C48 117.8(3) . . ?
C52 C47 C13 120.4(2) . . ?
C48 C47 C13 121.5(3) . . ?
C47 C48 C49 121.7(3) . . ?
C47 C48 H48A 119.1 . . ?
C49 C48 H48A 119.1 . . ?
C50 C49 C48 119.5(3) . . ?
C50 C49 H49A 120.3 . . ?
C48 C49 H49A 120.3 . . ?
O2 C50 C49 124.9(3) . . ?
O2 C50 C51 115.5(3) . . ?
C49 C50 C51 119.7(3) . . ?
C52 C51 C50 120.0(3) . . ?
C52 C51 H51A 120.0 . . ?
C50 C51 H51A 120.0 . . ?
C51 C52 C47 121.3(3) . . ?
C51 C52 H52A 119.3 . . ?
C47 C52 H52A 119.3 . . ?
O2 C53 C54 107.5(2) . . ?
O2 C53 H53A 110.2 . . ?
C54 C53 H53A 110.2 . . ?
O2 C53 H53B 110.2 . . ?
C54 C53 H53B 110.2 . . ?
H53A C53 H53B 108.5 . . ?
C53 C54 C55 114.2(2) . . ?
C53 C54 H54A 108.7 . . ?
C55 C54 H54A 108.7 . . ?
C53 C54 H54B 108.7 . . ?
C55 C54 H54B 108.7 . . ?
H54A C54 H54B 107.6 . . ?
C54 C55 C56 112.8(2) . . ?
C54 C55 H55A 109.0 . . ?
C56 C55 H55A 109.0 . . ?
C54 C55 H55B 109.0 . . ?
C56 C55 H55B 109.0 . . ?
H55A C55 H55B 107.8 . . ?
C55 C56 C57 114.6(3) . . ?
C55 C56 H56A 108.6 . . ?
C57 C56 H56A 108.6 . . ?
C55 C56 H56B 108.6 . . ?
C57 C56 H56B 108.6 . . ?
H56A C56 H56B 107.6 . . ?
C56 C57 C58 114.1(3) . . ?
C56 C57 H57A 108.7 . . ?
C58 C57 H57A 108.7 . . ?
C56 C57 H57B 108.7 . . ?
C58 C57 H57B 108.7 . . ?
H57A C57 H57B 107.6 . . ?
C57 C58 C59 113.8(3) . . ?
C57 C58 H58A 108.8 . . ?
C59 C58 H58A 108.8 . . ?
C57 C58 H58B 108.8 . . ?
C59 C58 H58B 108.8 . . ?
H58A C58 H58B 107.7 . . ?
C60 C59 C58 113.6(2) . . ?
C60 C59 H59A 108.8 . . ?
C58 C59 H59A 108.8 . . ?
C60 C59 H59B 108.8 . . ?
C58 C59 H59B 108.8 . . ?
H59A C59 H59B 107.7 . . ?
C59 C60 C61 114.1(3) . . ?
C59 C60 H60A 108.7 . . ?
C61 C60 H60A 108.7 . . ?
C59 C60 H60B 108.7 . . ?
C61 C60 H60B 108.7 . . ?
H60A C60 H60B 107.6 . . ?
C62 C61 C60 113.8(3) . . ?
C62 C61 H61A 108.8 . . ?
C60 C61 H61A 108.8 . . ?
C62 C61 H61B 108.8 . . ?
C60 C61 H61B 108.8 . . ?
H61A C61 H61B 107.7 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C65A C63 C64 25.0(3) . . ?
C65A C63 C66A 121.4(6) . . ?
C64 C63 C66A 127.2(6) . . ?
C65A C63 C66 124.3(6) . . ?
C64 C63 C66 122.1(6) . . ?
C66A C63 C66 15.7(6) . . ?
C65A C63 C20 119.3(4) . . ?
C64 C63 C20 115.8(4) . . ?
C66A C63 C20 116.3(5) . . ?
C66 C63 C20 116.4(5) . . ?
C65A C63 C65 72.6(4) . . ?
C64 C63 C65 97.6(5) . . ?
C66A C63 C65 81.2(5) . . ?
C66 C63 C65 96.6(5) . . ?
C20 C63 C65 99.9(4) . . ?
C65A C63 C64A 93.9(5) . . ?
C64 C63 C64A 69.4(4) . . ?
C66A C63 C64A 97.2(5) . . ?
C66 C63 C64A 81.6(5) . . ?
C20 C63 C64A 96.4(4) . . ?
C65 C63 C64A 162.5(3) . . ?
C65A C64 C63 74.1(12) . . ?
C65A C64 C64A 139.9(15) . . ?
C63 C64 C64A 67.5(4) . . ?
C65A C64 H64A 83.3 . . ?
C63 C64 H64A 109.5 . . ?
C64A C64 H64A 119.5 . . ?
C65A C64 H64B 163.7 . . ?
C63 C64 H64B 109.5 . . ?
C64A C64 H64B 42.3 . . ?
H64A C64 H64B 109.5 . . ?
C65A C64 H64C 55.3 . . ?
C63 C64 H64C 109.5 . . ?
C64A C64 H64C 129.1 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 C65A 42.4(3) . . ?
C63 C65 H65A 109.5 . . ?
C65A C65 H65A 151.9 . . ?
C63 C65 H65B 109.5 . . ?
C65A C65 H65B 85.7 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
C65A C65 H65C 86.0 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C63 C64A C64 43.2(3) . . ?
C63 C64A H64D 109.5 . . ?
C64 C64A H64D 152.4 . . ?
C63 C64A H64E 109.5 . . ?
C64 C64A H64E 88.2 . . ?
H64D C64A H64E 109.5 . . ?
C63 C64A H64F 109.5 . . ?
C64 C64A H64F 82.8 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 109.5 . . ?
C64 C65A C63 80.9(13) . . ?
C64 C65A C65 145.9(15) . . ?
C63 C65A C65 65.0(4) . . ?
C64 C65A H65D 73.1 . . ?
C63 C65A H65D 109.5 . . ?
C65 C65A H65D 117.7 . . ?
C64 C65A H65E 58.4 . . ?
C63 C65A H65E 109.5 . . ?
C65 C65A H65E 131.6 . . ?
H65D C65A H65E 109.5 . . ?
C64 C65A H65F 166.9 . . ?
C63 C65A H65F 109.5 . . ?
C65 C65A H65F 45.1 . . ?
H65D C65A H65F 109.5 . . ?
H65E C65A H65F 109.5 . . ?
C63 C66A H66D 109.5 . . ?
C63 C66A H66E 109.5 . . ?
H66D C66A H66E 109.5 . . ?
C63 C66A H66F 109.5 . . ?
H66D C66A H66F 109.5 . . ?
H66E C66A H66F 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
C22 C1 C2 C3 0.8(4) . . . . ?
C1 C2 C3 C4 -174.7(3) . . . . ?
C1 C2 C3 C24 7.0(4) . . . . ?
C24 C3 C4 C25 15.2(4) . . . . ?
C2 C3 C4 C25 -163.1(2) . . . . ?
C24 C3 C4 C5 -166.6(2) . . . . ?
C2 C3 C4 C5 15.1(4) . . . . ?
C3 C4 C5 C6 -168.8(3) . . . . ?
C25 C4 C5 C6 9.5(4) . . . . ?
C3 C4 C5 C27 18.9(4) . . . . ?
C25 C4 C5 C27 -162.9(3) . . . . ?
C4 C5 C6 C7 -3.1(4) . . . . ?
C27 C5 C6 C7 169.7(3) . . . . ?
C5 C6 C7 C8 -179.9(3) . . . . ?
C5 C6 C7 C26 -4.5(4) . . . . ?
C26 C7 C8 C9 -0.2(4) . . . . ?
C6 C7 C8 C9 175.1(3) . . . . ?
C7 C8 C9 C10 -0.8(4) . . . . ?
C7 C8 C9 C43 -178.9(3) . . . . ?
C8 C9 C10 C11 1.0(4) . . . . ?
C43 C9 C10 C11 179.1(3) . . . . ?
C9 C10 C11 C26 -0.1(4) . . . . ?
C9 C10 C11 C12 177.5(3) . . . . ?
C10 C11 C12 C13 -178.0(3) . . . . ?
C26 C11 C12 C13 -0.3(4) . . . . ?
C11 C12 C13 C14 -2.4(4) . . . . ?
C11 C12 C13 C47 173.4(3) . . . . ?
C12 C13 C14 C15 -175.0(3) . . . . ?
C47 C13 C14 C15 9.6(4) . . . . ?
C12 C13 C14 C25 4.2(4) . . . . ?
C47 C13 C14 C25 -171.1(3) . . . . ?
C25 C14 C15 C24 12.3(4) . . . . ?
C13 C14 C15 C24 -168.5(2) . . . . ?
C25 C14 C15 C16 -165.7(3) . . . . ?
C13 C14 C15 C16 13.5(4) . . . . ?
C14 C15 C16 C17 -176.7(3) . . . . ?
C24 C15 C16 C17 5.2(4) . . . . ?
C15 C16 C17 C18 0.6(4) . . . . ?
C16 C17 C18 C19 179.3(3) . . . . ?
C16 C17 C18 C23 -3.4(4) . . . . ?
C23 C18 C19 C20 1.1(5) . . . . ?
C17 C18 C19 C20 178.3(3) . . . . ?
C18 C19 C20 C21 -0.5(5) . . . . ?
C18 C19 C20 C63 178.9(4) . . . . ?
C19 C20 C21 C22 -0.2(5) . . . . ?
C63 C20 C21 C22 -179.7(4) . . . . ?
C20 C21 C22 C23 0.4(4) . . . . ?
C20 C21 C22 C1 178.9(3) . . . . ?
C2 C1 C22 C21 175.6(3) . . . . ?
C2 C1 C22 C23 -5.8(4) . . . . ?
C21 C22 C23 C18 0.2(4) . . . . ?
C1 C22 C23 C18 -178.4(2) . . . . ?
C21 C22 C23 C24 -178.5(3) . . . . ?
C1 C22 C23 C24 2.9(4) . . . . ?
C19 C18 C23 C22 -0.9(4) . . . . ?
C17 C18 C23 C22 -178.2(2) . . . . ?
C19 C18 C23 C24 177.8(3) . . . . ?
C17 C18 C23 C24 0.5(4) . . . . ?
C14 C15 C24 C3 -7.0(4) . . . . ?
C16 C15 C24 C3 171.2(2) . . . . ?
C14 C15 C24 C23 173.9(2) . . . . ?
C16 C15 C24 C23 -7.9(4) . . . . ?
C4 C3 C24 C15 -7.1(4) . . . . ?
C2 C3 C24 C15 171.3(2) . . . . ?
C4 C3 C24 C23 172.1(2) . . . . ?
C2 C3 C24 C23 -9.5(4) . . . . ?
C22 C23 C24 C15 -176.0(2) . . . . ?
C18 C23 C24 C15 5.3(4) . . . . ?
C22 C23 C24 C3 4.8(4) . . . . ?
C18 C23 C24 C3 -173.8(3) . . . . ?
C3 C4 C25 C26 170.2(2) . . . . ?
C5 C4 C25 C26 -8.0(4) . . . . ?
C3 C4 C25 C14 -9.8(4) . . . . ?
C5 C4 C25 C14 171.9(2) . . . . ?
C15 C14 C25 C26 175.9(2) . . . . ?
C13 C14 C25 C26 -3.4(4) . . . . ?
C15 C14 C25 C4 -4.0(4) . . . . ?
C13 C14 C25 C4 176.7(2) . . . . ?
C10 C11 C26 C7 -1.0(4) . . . . ?
C12 C11 C26 C7 -178.6(3) . . . . ?
C10 C11 C26 C25 178.9(3) . . . . ?
C12 C11 C26 C25 1.2(4) . . . . ?
C8 C7 C26 C11 1.1(4) . . . . ?
C6 C7 C26 C11 -174.4(2) . . . . ?
C8 C7 C26 C25 -178.7(3) . . . . ?
C6 C7 C26 C25 5.8(4) . . . . ?
C4 C25 C26 C11 -179.3(2) . . . . ?
C14 C25 C26 C11 0.8(4) . . . . ?
C4 C25 C26 C7 0.5(4) . . . . ?
C14 C25 C26 C7 -179.4(3) . . . . ?
C6 C5 C27 C28 55.9(4) . . . . ?
C4 C5 C27 C28 -131.6(3) . . . . ?
C6 C5 C27 C32 -120.2(3) . . . . ?
C4 C5 C27 C32 52.3(4) . . . . ?
C32 C27 C28 C29 0.2(4) . . . . ?
C5 C27 C28 C29 -176.0(3) . . . . ?
C27 C28 C29 C30 1.5(4) . . . . ?
C33 O1 C30 C29 7.2(4) . . . . ?
C33 O1 C30 C31 -172.2(2) . . . . ?
C28 C29 C30 O1 178.4(3) . . . . ?
C28 C29 C30 C31 -2.3(4) . . . . ?
O1 C30 C31 C32 -179.3(2) . . . . ?
C29 C30 C31 C32 1.3(4) . . . . ?
C30 C31 C32 C27 0.5(4) . . . . ?
C28 C27 C32 C31 -1.2(4) . . . . ?
C5 C27 C32 C31 175.0(3) . . . . ?
C30 O1 C33 C34 177.0(2) . . . . ?
O1 C33 C34 C35 -165.5(2) . . . . ?
C33 C34 C35 C36 -174.2(3) . . . . ?
C34 C35 C36 C37 -176.1(3) . . . . ?
C35 C36 C37 C38 179.3(3) . . . . ?
C36 C37 C38 C39 63.5(4) . . . . ?
C37 C38 C39 C40 159.7(3) . . . . ?
C38 C39 C40 C41 58.6(4) . . . . ?
C39 C40 C41 C42 -179.7(3) . . . . ?
C10 C9 C43 C46 151.1(3) . . . . ?
C8 C9 C43 C46 -30.9(4) . . . . ?
C10 C9 C43 C44 29.3(4) . . . . ?
C8 C9 C43 C44 -152.7(3) . . . . ?
C10 C9 C43 C45 -89.1(3) . . . . ?
C8 C9 C43 C45 88.9(3) . . . . ?
C12 C13 C47 C52 65.6(3) . . . . ?
C14 C13 C47 C52 -118.8(3) . . . . ?
C12 C13 C47 C48 -107.1(3) . . . . ?
C14 C13 C47 C48 68.5(4) . . . . ?
C52 C47 C48 C49 -1.5(4) . . . . ?
C13 C47 C48 C49 171.4(3) . . . . ?
C47 C48 C49 C50 0.6(4) . . . . ?
C53 O2 C50 C49 1.0(4) . . . . ?
C53 O2 C50 C51 -178.6(2) . . . . ?
C48 C49 C50 O2 -177.9(2) . . . . ?
C48 C49 C50 C51 1.6(4) . . . . ?
O2 C50 C51 C52 176.8(2) . . . . ?
C49 C50 C51 C52 -2.9(4) . . . . ?
C50 C51 C52 C47 1.9(4) . . . . ?
C48 C47 C52 C51 0.2(4) . . . . ?
C13 C47 C52 C51 -172.8(2) . . . . ?
C50 O2 C53 C54 -177.8(2) . . . . ?
O2 C53 C54 C55 -66.9(3) . . . . ?
C53 C54 C55 C56 174.0(2) . . . . ?
C54 C55 C56 C57 173.4(3) . . . . ?
C55 C56 C57 C58 -176.0(3) . . . . ?
C56 C57 C58 C59 173.0(3) . . . . ?
C57 C58 C59 C60 177.3(3) . . . . ?
C58 C59 C60 C61 -179.9(3) . . . . ?
C59 C60 C61 C62 -70.6(4) . . . . ?
C21 C20 C63 C65A -171.6(5) . . . . ?
C19 C20 C63 C65A 9.0(8) . . . . ?
C21 C20 C63 C64 -143.5(5) . . . . ?
C19 C20 C63 C64 37.0(7) . . . . ?
C21 C20 C63 C66A 27.9(7) . . . . ?
C19 C20 C63 C66A -151.5(5) . . . . ?
C21 C20 C63 C66 10.4(7) . . . . ?
C19 C20 C63 C66 -169.0(5) . . . . ?
C21 C20 C63 C65 112.9(4) . . . . ?
C19 C20 C63 C65 -66.5(4) . . . . ?
C21 C20 C63 C64A -73.4(4) . . . . ?
C19 C20 C63 C64A 107.1(4) . . . . ?
C66A C63 C64 C65A 85.3(15) . . . . ?
C66 C63 C64 C65A 103.3(14) . . . . ?
C20 C63 C64 C65A -104.3(13) . . . . ?
C65 C63 C64 C65A 0.6(13) . . . . ?
C64A C63 C64 C65A 168.5(14) . . . . ?
C65A C63 C64 C64A -168.5(14) . . . . ?
C66A C63 C64 C64A -83.2(8) . . . . ?
C66 C63 C64 C64A -65.2(7) . . . . ?
C20 C63 C64 C64A 87.1(5) . . . . ?
C65 C63 C64 C64A -167.9(3) . . . . ?
C64 C63 C65 C65A -0.3(6) . . . . ?
C66A C63 C65 C65A -126.9(6) . . . . ?
C66 C63 C65 C65A -123.9(6) . . . . ?
C20 C63 C65 C65A 117.7(4) . . . . ?
C64A C63 C65 C65A -40.9(12) . . . . ?
C64A C64 C65A C63 16.6(19) . . . . ?
C63 C64 C65A C65 -1(2) . . . . ?
C64A C64 C65A C65 16(4) . . . . ?
C66A C63 C65A C64 -111.7(14) . . . . ?
C66 C63 C65A C64 -93.3(14) . . . . ?
C20 C63 C65A C64 88.8(14) . . . . ?
C65 C63 C65A C64 -179.4(14) . . . . ?
C64A C63 C65A C64 -10.8(13) . . . . ?
C64 C63 C65A C65 179.4(14) . . . . ?
C66A C63 C65A C65 67.7(7) . . . . ?
C66 C63 C65A C65 86.0(7) . . . . ?
C20 C63 C65A C65 -91.8(5) . . . . ?
C64A C63 C65A C65 168.6(3) . . . . ?

_refine_diff_density_max         0.397
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.053



####################################################################### 
# 
# 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_wy041_0m
_database_code_depnum_ccdc_archive 'CCDC 1826981'
_audit_update_record             
;
2018-03-01 deposited with the CCDC.
2018-05-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H74'
_chemical_formula_weight         891.27

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'

_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                   9.3311(6)
_cell_length_b                   9.8219(6)
_cell_length_c                   16.1042(10)
_cell_angle_alpha                103.7940(10)
_cell_angle_beta                 94.9920(10)
_cell_angle_gamma                112.5660(10)
_cell_volume                     1297.14(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4115
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      27.28

_exptl_crystal_description       shard
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_F_000             482
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.244
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.024
_exptl_absorpt_coefficient_mu    0.064
_shelx_estimated_absorpt_T_min   0.985
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6312
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26460
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.333
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_full        25.242
_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             5718
_reflns_number_gt                3810
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1187P)²+0.1085P] 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         5718
_refine_ls_number_parameters     351
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.0640
_refine_ls_wR_factor_ref         0.2030
_refine_ls_wR_factor_gt          0.1856
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.157
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.1073(2) 0.8471(2) 0.57214(12) 0.0194(4) Uani 1 1 d . . . . .
H1A H 1.1291 0.7683 0.5873 0.023 Uiso 1 1 calc R U . . .
C2 C 1.2218(2) 0.9943(2) 0.59817(13) 0.0207(4) Uani 1 1 d . . . . .
H2A H 1.3218 1.0150 0.6305 0.025 Uiso 1 1 calc R U . . .
C3 C 1.1966(2) 1.1183(2) 0.57848(12) 0.0190(4) Uani 1 1 d . . . . .
C4 C 1.3009(2) 1.2768(2) 0.61654(12) 0.0186(4) Uani 1 1 d . . . . .
C5 C 1.4066(2) 1.3353(2) 0.70130(13) 0.0218(4) Uani 1 1 d . . . . .
C6 C 1.5148(2) 1.4855(2) 0.72868(13) 0.0237(4) Uani 1 1 d . . . . .
H6A H 1.5876 1.5208 0.7823 0.028 Uiso 1 1 calc R U . . .
C7 C 1.5239(2) 1.5916(2) 0.68087(12) 0.0201(4) Uani 1 1 d . . . . .
C8 C 1.6307(2) 1.7480(2) 0.71299(13) 0.0221(4) Uani 1 1 d . . . . .
H8A H 1.7048 1.7816 0.7660 0.026 Uiso 1 1 calc R U . . .
C9 C 1.6316(2) 1.8551(2) 0.66973(13) 0.0207(4) Uani 1 1 d . . . . .
C10 C 1.5263(2) 1.8023(2) 0.59055(12) 0.0195(4) Uani 1 1 d . . . . .
H10A H 1.5286 1.8730 0.5589 0.023 Uiso 1 1 calc R U . . .
C11 C 1.4163(2) 1.6470(2) 0.55601(12) 0.0177(4) Uani 1 1 d . . . . .
C12 C 1.3074(2) 1.5913(2) 0.47522(12) 0.0177(4) Uani 1 1 d . . . . .
H12A H 1.3163 1.6596 0.4410 0.021 Uiso 1 1 calc R U . . .
C13 C 1.1907(2) 1.4445(2) 0.44448(12) 0.0173(4) Uani 1 1 d . . . . .
C14 C 1.1755(2) 1.3381(2) 0.49600(12) 0.0171(4) Uani 1 1 d . . . . .
C15 C 1.0447(2) 1.1915(2) 0.47734(12) 0.0173(4) Uani 1 1 d . . . . .
C16 C 1.0607(2) 1.07758(19) 0.51367(12) 0.0181(4) Uani 1 1 d . . . . .
C17 C 1.2965(2) 1.3835(2) 0.57081(11) 0.0165(4) Uani 1 1 d . . . . .
C18 C 1.4124(2) 1.5402(2) 0.60192(11) 0.0174(4) Uani 1 1 d . . . . .
C19 C 1.7442(2) 2.0265(2) 0.71283(13) 0.0242(4) Uani 1 1 d . . . . .
C20 C 1.7031(2) 2.0809(2) 0.80154(14) 0.0303(5) Uani 1 1 d . . . . .
H20A H 1.7217 2.0227 0.8397 0.045 Uiso 1 1 calc R U . . .
H20B H 1.5915 2.0636 0.7931 0.045 Uiso 1 1 calc R U . . .
H20C H 1.7699 2.1912 0.8284 0.045 Uiso 1 1 calc R U . . .
C21 C 1.7300(2) 2.1287(2) 0.65742(14) 0.0302(5) Uani 1 1 d . . . . .
H21A H 1.7609 2.0983 0.6017 0.045 Uiso 1 1 calc R U . . .
H21B H 1.7997 2.2368 0.6885 0.045 Uiso 1 1 calc R U . . .
H21C H 1.6202 2.1167 0.6465 0.045 Uiso 1 1 calc R U . . .
C22 C 1.9165(2) 2.0446(2) 0.72776(15) 0.0329(5) Uani 1 1 d . . . . .
H22A H 1.9276 1.9809 0.7642 0.049 Uiso 1 1 calc R U . . .
H22B H 1.9873 2.1530 0.7572 0.049 Uiso 1 1 calc R U . . .
H22C H 1.9442 2.0113 0.6715 0.049 Uiso 1 1 calc R U . . .
C23 C 1.3828(3) 1.2458(3) 0.76773(14) 0.0315(5) Uani 1 1 d . . . . .
H23A H 1.2955 1.1421 0.7411 0.038 Uiso 1 1 calc R U . . .
H23B H 1.4803 1.2321 0.7836 0.038 Uiso 1 1 calc R U . . .
C24 C 1.3445(3) 1.3262(3) 0.84958(15) 0.0466(7) Uani 1 1 d . . . . .
H24A H 1.2551 1.3514 0.8330 0.056 Uiso 1 1 calc R U . . .
H24B H 1.4373 1.4245 0.8799 0.056 Uiso 1 1 calc R U . . .
C25 C 1.3012(3) 1.2295(3) 0.91212(16) 0.0521(7) Uani 1 1 d D . . . .
C26 C 1.2199(8) 1.3121(8) 0.9829(4) 0.0397(16) Uani 0.469(4) 1 d D U P A -2
H26A H 1.2932 1.4220 1.0101 0.048 Uiso 0.469(4) 1 calc R U P A -2
H26B H 1.1212 1.3081 0.9520 0.048 Uiso 0.469(4) 1 calc R U P A -2
C27 C 1.1819(6) 1.2322(6) 1.0542(3) 0.0484(15) Uani 0.469(4) 1 d D U P A -2
H27A H 1.2801 1.2320 1.0827 0.058 Uiso 0.469(4) 1 calc R U P A -2
H27B H 1.1454 1.2925 1.0989 0.058 Uiso 0.469(4) 1 calc R U P A -2
C28 C 1.0587(8) 1.0704(6) 1.0210(4) 0.066(2) Uani 0.469(4) 1 d D U P A -2
H28A H 1.0331 1.0292 1.0702 0.100 Uiso 0.469(4) 1 calc R U P A -2
H28B H 1.0987 1.0069 0.9817 0.100 Uiso 0.469(4) 1 calc R U P A -2
H28C H 0.9631 1.0685 0.9892 0.100 Uiso 0.469(4) 1 calc R U P A -2
C26A C 1.2852(7) 1.2938(7) 0.9990(3) 0.0454(15) Uani 0.531(4) 1 d D U P A 2
H26C H 1.3860 1.3813 1.0319 0.055 Uiso 0.531(4) 1 calc R U P A 2
H26D H 1.2578 1.2147 1.0303 0.055 Uiso 0.531(4) 1 calc R U P A 2
C27A C 1.1562(8) 1.3478(8) 0.9913(4) 0.0520(16) Uani 0.531(4) 1 d D U P A 2
H27C H 1.0557 1.2584 0.9599 0.062 Uiso 0.531(4) 1 calc R U P A 2
H27D H 1.1820 1.4213 0.9563 0.062 Uiso 0.531(4) 1 calc R U P A 2
C28A C 1.1338(9) 1.4256(9) 1.0794(4) 0.087(2) Uani 0.531(4) 1 d D U P A 2
H28D H 1.0557 1.4676 1.0710 0.130 Uiso 0.531(4) 1 calc R U P A 2
H28E H 1.2349 1.5094 1.1125 0.130 Uiso 0.531(4) 1 calc R U P A 2
H28F H 1.0961 1.3499 1.1116 0.130 Uiso 0.531(4) 1 calc R U P A 2
C29 C 1.0922(2) 1.4012(2) 0.35459(12) 0.0179(4) Uani 1 1 d . . . . .
H29A H 1.0344 1.2875 0.3326 0.021 Uiso 1 1 calc R U . . .
H29B H 1.1641 1.4346 0.3145 0.021 Uiso 1 1 calc R U . . .
C30 C 0.9722(2) 1.4727(2) 0.35253(12) 0.0185(4) Uani 1 1 d . . . . .
H30A H 0.8939 1.4309 0.3878 0.022 Uiso 1 1 calc R U . . .
H30B H 1.0287 1.5855 0.3803 0.022 Uiso 1 1 calc R U . . .
C31 C 0.8841(2) 1.4436(2) 0.26151(13) 0.0256(5) Uani 1 1 d . . . . .
H31A H 0.9626 1.4803 0.2252 0.031 Uiso 1 1 calc R U . . .
H31B H 0.8210 1.5054 0.2658 0.031 Uiso 1 1 calc R U . . .
C32 C 0.7737(3) 1.2744(3) 0.21563(15) 0.0410(6) Uani 1 1 d . . . . .
H32A H 0.8384 1.2152 0.2025 0.049 Uiso 1 1 calc R U . . .
H32B H 0.7065 1.2326 0.2558 0.049 Uiso 1 1 calc R U . . .
C33 C 0.6670(4) 1.2502(4) 0.13097(18) 0.0689(10) Uani 1 1 d D . . . .
C34 C 0.6071(7) 1.1113(6) 0.0598(4) 0.0655(18) Uani 0.5 1 d D . P B 1
H34A H 0.5579 1.1273 0.0088 0.098 Uiso 0.5 1 calc R U P B 1
H34B H 0.5281 1.0278 0.0762 0.098 Uiso 0.5 1 calc R U P B 1
H34C H 0.6943 1.0837 0.0455 0.098 Uiso 0.5 1 calc R U P B 1
C34A C 0.7433(6) 1.2671(6) 0.0622(3) 0.0445(12) Uani 0.5 1 d D . P B 2
H34D H 0.6649 1.2334 0.0085 0.067 Uiso 0.5 1 calc R U P B 2
H34E H 0.8039 1.2042 0.0557 0.067 Uiso 0.5 1 calc R U P B 2
H34F H 0.8154 1.3758 0.0734 0.067 Uiso 0.5 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.362(2) . ?
C1 C15 1.427(2) 2_776 ?
C1 H1A 0.9500 . ?
C2 C3 1.425(2) . ?
C2 H2A 0.9500 . ?
C3 C4 1.422(2) . ?
C3 C16 1.428(3) . ?
C4 C17 1.428(2) . ?
C4 C5 1.457(3) . ?
C5 C6 1.364(3) . ?
C5 C23 1.519(3) . ?
C6 C7 1.419(3) . ?
C6 H6A 0.9500 . ?
C7 C8 1.406(3) . ?
C7 C18 1.419(3) . ?
C8 C9 1.391(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.391(3) . ?
C9 C19 1.542(2) . ?
C10 C11 1.408(2) . ?
C10 H10A 0.9500 . ?
C11 C18 1.412(2) . ?
C11 C12 1.424(3) . ?
C12 C13 1.368(2) . ?
C12 H12A 0.9500 . ?
C13 C14 1.457(2) . ?
C13 C29 1.515(2) . ?
C14 C15 1.426(2) . ?
C14 C17 1.430(2) . ?
C15 C1 1.427(2) 2_776 ?
C15 C16 1.429(2) . ?
C16 C16 1.438(3) 2_776 ?
C17 C18 1.432(2) . ?
C19 C21 1.527(3) . ?
C19 C20 1.537(3) . ?
C19 C22 1.539(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.514(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.521(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26A 1.438(5) . ?
C25 C26 1.648(7) . ?
C26 C26A 0.742(6) . ?
C26 C27A 0.803(7) . ?
C26 C27 1.532(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C26A 1.429(7) . ?
C27 C28 1.489(6) . ?
C27 C27A 1.757(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C26A C27A 1.497(6) . ?
C26A H26C 0.9900 . ?
C26A H26D 0.9900 . ?
C27A C28A 1.516(6) . ?
C27A H27C 0.9900 . ?
C27A H27D 0.9900 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29 C30 1.535(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.522(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.529(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.528(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34A 1.377(5) . ?
C33 C34 1.430(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 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
C2 C1 C15 121.56(16) . 2_776 ?
C2 C1 H1A 119.2 . . ?
C15 C1 H1A 119.2 2_776 . ?
C1 C2 C3 122.17(17) . . ?
C1 C2 H2A 118.9 . . ?
C3 C2 H2A 118.9 . . ?
C4 C3 C2 124.12(16) . . ?
C4 C3 C16 119.12(16) . . ?
C2 C3 C16 116.71(16) . . ?
C3 C4 C17 118.12(16) . . ?
C3 C4 C5 123.02(16) . . ?
C17 C4 C5 118.80(16) . . ?
C6 C5 C4 119.14(17) . . ?
C6 C5 C23 117.37(18) . . ?
C4 C5 C23 122.56(17) . . ?
C5 C6 C7 123.12(18) . . ?
C5 C6 H6A 118.4 . . ?
C7 C6 H6A 118.4 . . ?
C8 C7 C6 121.92(17) . . ?
C8 C7 C18 119.39(17) . . ?
C6 C7 C18 118.47(17) . . ?
C9 C8 C7 122.17(17) . . ?
C9 C8 H8A 118.9 . . ?
C7 C8 H8A 118.9 . . ?
C8 C9 C10 117.96(17) . . ?
C8 C9 C19 118.85(17) . . ?
C10 C9 C19 123.16(17) . . ?
C9 C10 C11 121.92(17) . . ?
C9 C10 H10A 119.0 . . ?
C11 C10 H10A 119.0 . . ?
C10 C11 C18 119.71(17) . . ?
C10 C11 C12 122.56(16) . . ?
C18 C11 C12 117.72(16) . . ?
C13 C12 C11 123.31(16) . . ?
C13 C12 H12A 118.3 . . ?
C11 C12 H12A 118.3 . . ?
C12 C13 C14 119.13(16) . . ?
C12 C13 C29 116.35(16) . . ?
C14 C13 C29 124.39(15) . . ?
C15 C14 C17 117.67(16) . . ?
C15 C14 C13 123.75(16) . . ?
C17 C14 C13 118.56(15) . . ?
C14 C15 C1 123.86(16) . 2_776 ?
C14 C15 C16 119.28(16) . . ?
C1 C15 C16 116.75(15) 2_776 . ?
C3 C16 C15 119.94(16) . . ?
C3 C16 C16 119.7(2) . 2_776 ?
C15 C16 C16 120.3(2) . 2_776 ?
C4 C17 C14 121.24(16) . . ?
C4 C17 C18 119.45(16) . . ?
C14 C17 C18 119.28(16) . . ?
C11 C18 C7 118.75(16) . . ?
C11 C18 C17 120.99(16) . . ?
C7 C18 C17 120.25(16) . . ?
C21 C19 C20 108.74(16) . . ?
C21 C19 C22 108.67(17) . . ?
C20 C19 C22 108.86(16) . . ?
C21 C19 C9 112.32(16) . . ?
C20 C19 C9 108.49(16) . . ?
C22 C19 C9 109.70(15) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C5 112.37(18) . . ?
C24 C23 H23A 109.1 . . ?
C5 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
C5 C23 H23B 109.1 . . ?
H23A C23 H23B 107.9 . . ?
C23 C24 C25 113.0(2) . . ?
C23 C24 H24A 109.0 . . ?
C25 C24 H24A 109.0 . . ?
C23 C24 H24B 109.0 . . ?
C25 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C26A C25 C24 121.5(3) . . ?
C26A C25 C26 26.7(2) . . ?
C24 C25 C26 106.3(3) . . ?
C26A C26 C27A 151.3(11) . . ?
C26A C26 C27 67.9(6) . . ?
C27A C26 C27 92.2(7) . . ?
C26A C26 C25 60.6(6) . . ?
C27A C26 C25 148.1(8) . . ?
C27 C26 C25 111.4(5) . . ?
C26A C26 H26A 86.5 . . ?
C27A C26 H26A 80.7 . . ?
C27 C26 H26A 109.3 . . ?
C25 C26 H26A 109.3 . . ?
C26A C26 H26B 165.0 . . ?
C27A C26 H26B 40.1 . . ?
C27 C26 H26B 109.3 . . ?
C25 C26 H26B 109.3 . . ?
H26A C26 H26B 108.0 . . ?
C26A C27 C28 119.4(5) . . ?
C26A C27 C26 28.8(2) . . ?
C28 C27 C26 113.6(5) . . ?
C26A C27 C27A 54.9(3) . . ?
C28 C27 C27A 112.1(4) . . ?
C26 C27 C27A 27.2(3) . . ?
C26A C27 H27A 80.8 . . ?
C28 C27 H27A 108.8 . . ?
C26 C27 H27A 108.8 . . ?
C27A C27 H27A 130.1 . . ?
C26A C27 H27B 125.2 . . ?
C28 C27 H27B 108.8 . . ?
C26 C27 H27B 108.8 . . ?
C27A C27 H27B 84.7 . . ?
H27A C27 H27B 107.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C26A C27 83.4(7) . . ?
C26 C26A C25 92.6(7) . . ?
C27 C26A C25 133.0(5) . . ?
C26 C26A C27A 14.9(6) . . ?
C27 C26A C27A 73.8(4) . . ?
C25 C26A C27A 107.6(4) . . ?
C26 C26A H26C 117.6 . . ?
C27 C26A H26C 113.0 . . ?
C25 C26A H26C 110.2 . . ?
C27A C26A H26C 110.2 . . ?
C26 C26A H26D 116.6 . . ?
C27 C26A H26D 37.9 . . ?
C25 C26A H26D 110.2 . . ?
C27A C26A H26D 110.2 . . ?
H26C C26A H26D 108.5 . . ?
C26 C27A C26A 13.8(5) . . ?
C26 C27A C28A 126.2(8) . . ?
C26A C27A C28A 112.4(5) . . ?
C26 C27A C27 60.6(6) . . ?
C26A C27A C27 51.3(3) . . ?
C28A C27A C27 78.2(4) . . ?
C26 C27A H27C 101.8 . . ?
C26A C27A H27C 109.1 . . ?
C28A C27A H27C 109.1 . . ?
C27 C27A H27C 86.7 . . ?
C26 C27A H27D 101.5 . . ?
C26A C27A H27D 109.1 . . ?
C28A C27A H27D 109.1 . . ?
C27 C27A H27D 159.6 . . ?
H27C C27A H27D 107.9 . . ?
C27A C28A H28D 109.5 . . ?
C27A C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
C27A C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C13 C29 C30 113.81(15) . . ?
C13 C29 H29A 108.8 . . ?
C30 C29 H29A 108.8 . . ?
C13 C29 H29B 108.8 . . ?
C30 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
C31 C30 C29 114.40(15) . . ?
C31 C30 H30A 108.7 . . ?
C29 C30 H30A 108.7 . . ?
C31 C30 H30B 108.7 . . ?
C29 C30 H30B 108.7 . . ?
H30A C30 H30B 107.6 . . ?
C30 C31 C32 114.17(17) . . ?
C30 C31 H31A 108.7 . . ?
C32 C31 H31A 108.7 . . ?
C30 C31 H31B 108.7 . . ?
C32 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
C33 C32 C31 113.5(2) . . ?
C33 C32 H32A 108.9 . . ?
C31 C32 H32A 108.9 . . ?
C33 C32 H32B 108.9 . . ?
C31 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
C34A C33 C32 114.4(3) . . ?
C34 C33 C32 123.2(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C34A H34D 109.5 . . ?
C33 C34A H34E 109.5 . . ?
H34D C34A H34E 109.5 . . ?
C33 C34A H34F 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 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
C15 C1 C2 C3 0.6(3) 2_776 . . . ?
C1 C2 C3 C4 168.53(18) . . . . ?
C1 C2 C3 C16 -14.1(3) . . . . ?
C2 C3 C4 C17 157.53(18) . . . . ?
C16 C3 C4 C17 -19.8(2) . . . . ?
C2 C3 C4 C5 -25.1(3) . . . . ?
C16 C3 C4 C5 157.63(17) . . . . ?
C3 C4 C5 C6 172.87(16) . . . . ?
C17 C4 C5 C6 -9.7(3) . . . . ?
C3 C4 C5 C23 -18.4(3) . . . . ?
C17 C4 C5 C23 158.98(17) . . . . ?
C4 C5 C6 C7 4.0(3) . . . . ?
C23 C5 C6 C7 -165.34(18) . . . . ?
C5 C6 C7 C8 176.32(17) . . . . ?
C5 C6 C7 C18 1.7(3) . . . . ?
C6 C7 C8 C9 -174.77(17) . . . . ?
C18 C7 C8 C9 -0.2(3) . . . . ?
C7 C8 C9 C10 -2.4(3) . . . . ?
C7 C8 C9 C19 175.49(16) . . . . ?
C8 C9 C10 C11 2.8(3) . . . . ?
C19 C9 C10 C11 -174.98(16) . . . . ?
C9 C10 C11 C18 -0.6(3) . . . . ?
C9 C10 C11 C12 179.79(17) . . . . ?
C10 C11 C12 C13 -173.99(16) . . . . ?
C18 C11 C12 C13 6.4(3) . . . . ?
C11 C12 C13 C14 -0.2(3) . . . . ?
C11 C12 C13 C29 -176.10(16) . . . . ?
C12 C13 C14 C15 169.94(16) . . . . ?
C29 C13 C14 C15 -14.5(3) . . . . ?
C12 C13 C14 C17 -8.6(2) . . . . ?
C29 C13 C14 C17 166.92(16) . . . . ?
C17 C14 C15 C1 156.28(17) . . . 2_776 ?
C13 C14 C15 C1 -22.3(3) . . . 2_776 ?
C17 C14 C15 C16 -20.0(2) . . . . ?
C13 C14 C15 C16 161.46(16) . . . . ?
C4 C3 C16 C15 10.5(3) . . . . ?
C2 C3 C16 C15 -167.05(17) . . . . ?
C4 C3 C16 C16 -168.5(2) . . . 2_776 ?
C2 C3 C16 C16 14.0(3) . . . 2_776 ?
C14 C15 C16 C3 9.8(3) . . . . ?
C1 C15 C16 C3 -166.73(16) 2_776 . . . ?
C14 C15 C16 C16 -171.3(2) . . . 2_776 ?
C1 C15 C16 C16 12.2(3) 2_776 . . 2_776 ?
C3 C4 C17 C14 9.3(2) . . . . ?
C5 C4 C17 C14 -168.18(16) . . . . ?
C3 C4 C17 C18 -172.60(15) . . . . ?
C5 C4 C17 C18 9.9(2) . . . . ?
C15 C14 C17 C4 10.5(2) . . . . ?
C13 C14 C17 C4 -170.85(15) . . . . ?
C15 C14 C17 C18 -167.56(16) . . . . ?
C13 C14 C17 C18 11.1(2) . . . . ?
C10 C11 C18 C7 -2.1(3) . . . . ?
C12 C11 C18 C7 177.53(16) . . . . ?
C10 C11 C18 C17 176.68(16) . . . . ?
C12 C11 C18 C17 -3.7(3) . . . . ?
C8 C7 C18 C11 2.5(3) . . . . ?
C6 C7 C18 C11 177.23(16) . . . . ?
C8 C7 C18 C17 -176.30(16) . . . . ?
C6 C7 C18 C17 -1.6(3) . . . . ?
C4 C17 C18 C11 176.92(15) . . . . ?
C14 C17 C18 C11 -5.0(3) . . . . ?
C4 C17 C18 C7 -4.3(3) . . . . ?
C14 C17 C18 C7 173.77(15) . . . . ?
C8 C9 C19 C21 -179.65(17) . . . . ?
C10 C9 C19 C21 -1.8(3) . . . . ?
C8 C9 C19 C20 -59.4(2) . . . . ?
C10 C9 C19 C20 118.4(2) . . . . ?
C8 C9 C19 C22 59.4(2) . . . . ?
C10 C9 C19 C22 -122.8(2) . . . . ?
C6 C5 C23 C24 54.1(2) . . . . ?
C4 C5 C23 C24 -114.8(2) . . . . ?
C5 C23 C24 C25 173.16(19) . . . . ?
C23 C24 C25 C26A 170.1(3) . . . . ?
C23 C24 C25 C26 -165.7(3) . . . . ?
C24 C25 C26 C26A -129.0(8) . . . . ?
C26A C25 C26 C27A 178(2) . . . . ?
C24 C25 C26 C27A 49.2(18) . . . . ?
C26A C25 C26 C27 -46.7(7) . . . . ?
C24 C25 C26 C27 -175.7(4) . . . . ?
C27A C26 C27 C26A -158.7(13) . . . . ?
C25 C26 C27 C26A 43.2(6) . . . . ?
C26A C26 C27 C28 -108.5(9) . . . . ?
C27A C26 C27 C28 92.8(9) . . . . ?
C25 C26 C27 C28 -65.3(6) . . . . ?
C26A C26 C27 C27A 158.7(13) . . . . ?
C25 C26 C27 C27A -158.1(10) . . . . ?
C27A C26 C26A C27 49(3) . . . . ?
C25 C26 C26A C27 -133.0(5) . . . . ?
C27A C26 C26A C25 -178(2) . . . . ?
C27 C26 C26A C25 133.0(5) . . . . ?
C27 C26 C26A C27A -49(3) . . . . ?
C25 C26 C26A C27A 178(2) . . . . ?
C28 C27 C26A C26 85.9(9) . . . . ?
C27A C27 C26A C26 -11.7(7) . . . . ?
C28 C27 C26A C25 -1.5(10) . . . . ?
C26 C27 C26A C25 -87.4(8) . . . . ?
C27A C27 C26A C25 -99.1(7) . . . . ?
C28 C27 C26A C27A 97.6(6) . . . . ?
C26 C27 C26A C27A 11.7(7) . . . . ?
C24 C25 C26A C26 61.0(8) . . . . ?
C24 C25 C26A C27 144.4(6) . . . . ?
C26 C25 C26A C27 83.4(9) . . . . ?
C24 C25 C26A C27A 60.5(6) . . . . ?
C26 C25 C26A C27A -0.5(7) . . . . ?
C27 C26 C27A C26A 44(2) . . . . ?
C25 C26 C27A C26A -177(4) . . . . ?
C26A C26 C27A C28A 1(3) . . . . ?
C27 C26 C27A C28A 45.2(11) . . . . ?
C25 C26 C27A C28A -175.8(10) . . . . ?
C26A C26 C27A C27 -44(2) . . . . ?
C25 C26 C27A C27 138.9(18) . . . . ?
C27 C26A C27A C26 -129(3) . . . . ?
C25 C26A C27A C26 2(3) . . . . ?
C26 C26A C27A C28A -179(3) . . . . ?
C27 C26A C27A C28A 52.1(6) . . . . ?
C25 C26A C27A C28A -177.2(5) . . . . ?
C26 C26A C27A C27 129(3) . . . . ?
C25 C26A C27A C27 130.7(5) . . . . ?
C26A C27 C27A C26 12.3(7) . . . . ?
C28 C27 C27A C26 -98.9(9) . . . . ?
C28 C27 C27A C26A -111.2(6) . . . . ?
C26 C27 C27A C26A -12.3(7) . . . . ?
C26A C27 C27A C28A -131.8(6) . . . . ?
C28 C27 C27A C28A 117.0(6) . . . . ?
C26 C27 C27A C28A -144.2(10) . . . . ?
C12 C13 C29 C30 -74.6(2) . . . . ?
C14 C13 C29 C30 109.79(19) . . . . ?
C13 C29 C30 C31 174.17(15) . . . . ?
C29 C30 C31 C32 66.2(2) . . . . ?
C30 C31 C32 C33 170.8(2) . . . . ?
C31 C32 C33 C34A 74.1(4) . . . . ?
C31 C32 C33 C34 152.2(4) . . . . ?

_refine_diff_density_max         0.607
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.058



####################################################################### 
# 
# 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_wy073_0m
_database_code_depnum_ccdc_archive 'CCDC 1826982'
_audit_update_record             
;
2018-03-01 deposited with the CCDC.
2018-05-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C95.50 H118 Cl4.50 O4.93'
_chemical_formula_weight         1504.30

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   15.3329(8)
_cell_length_b                   18.3488(10)
_cell_length_c                   15.6332(8)
_cell_angle_alpha                90
_cell_angle_beta                 99.6319(10)
_cell_angle_gamma                90
_cell_volume                     4336.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8911
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      21.33

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_F_000             1614
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.085
_exptl_crystal_size_mid          0.043
_exptl_crystal_size_min          0.013
_exptl_absorpt_coefficient_mu    0.202
_shelx_estimated_absorpt_T_min   0.983
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6807
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            63552
_diffrn_reflns_av_unetI/netI     0.0582
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.321
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_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 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             15279
_reflns_number_gt                11657
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.934
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
Structure only solved in non-centrosymmetric spacegroup
and was refined as a racemic twin in a 46/54 ratio.

No centrosymmetric solution was found using Platon, nor
was any twinning detected by Cell_now.   
 
Refined as a 2-component inversion twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1619P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.54(14)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         15279
_refine_ls_number_parameters     1113
_refine_ls_number_restraints     209
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0787
_refine_ls_wR_factor_ref         0.2326
_refine_ls_wR_factor_gt          0.2132
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.136
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7848(3) 0.5477(3) 0.7343(4) 0.0211(12) Uani 1 1 d . . . . .
H1A H 0.8142 0.5691 0.7849 0.025 Uiso 1 1 calc R U . . .
C2 C 0.8247(3) 0.5483(3) 0.6617(3) 0.0206(12) Uani 1 1 d . . . . .
C3 C 0.7779(3) 0.5160(3) 0.5826(4) 0.0199(11) Uani 1 1 d . . . . .
C4 C 0.8170(4) 0.4988(3) 0.5089(3) 0.0216(12) Uani 1 1 d . . . . .
C5 C 0.9091(3) 0.4783(3) 0.5117(4) 0.0219(12) Uani 1 1 d . . . . .
C6 C 0.9426(3) 0.4778(3) 0.4369(4) 0.0226(12) Uani 1 1 d . . . . .
H6A H 1.0019 0.4660 0.4395 0.027 Uiso 1 1 calc R U . . .
C7 C 0.8917(4) 0.4944(3) 0.3545(4) 0.0238(12) Uani 1 1 d . . . . .
C8 C 0.9278(4) 0.4967(3) 0.2784(4) 0.0238(12) Uani 1 1 d . . . . .
H8A H 0.9885 0.4910 0.2818 0.029 Uiso 1 1 calc R U . . .
C9 C 0.8755(4) 0.5072(3) 0.1970(3) 0.0227(12) Uani 1 1 d . . . . .
C10 C 0.7857(4) 0.5149(4) 0.1931(4) 0.0247(12) Uani 1 1 d . . . . .
H10A H 0.7502 0.5222 0.1394 0.030 Uiso 1 1 calc R U . . .
C11 C 0.7456(4) 0.5120(4) 0.2680(4) 0.0264(13) Uani 1 1 d . . . . .
C12 C 0.6539(4) 0.5237(4) 0.2665(4) 0.0295(14) Uani 1 1 d . . . . .
H12A H 0.6192 0.5365 0.2141 0.035 Uiso 1 1 calc R U . . .
C13 C 0.6137(4) 0.5172(3) 0.3376(4) 0.0248(13) Uani 1 1 d . . . . .
C14 C 0.6670(4) 0.4985(3) 0.4201(4) 0.0236(12) Uani 1 1 d . . . . .
C15 C 0.6335(3) 0.4793(3) 0.4966(4) 0.0222(12) Uani 1 1 d . . . . .
C16 C 0.5499(3) 0.4411(3) 0.4979(4) 0.0248(13) Uani 1 1 d . . . . .
C17 C 0.5190(4) 0.4361(4) 0.5741(4) 0.0288(14) Uani 1 1 d . . . . .
H17A H 0.4651 0.4129 0.5743 0.035 Uiso 1 1 calc R U . . .
C18 C 0.5648(4) 0.4646(4) 0.6539(4) 0.0274(13) Uani 1 1 d . . . . .
C19 C 0.5310(4) 0.4607(4) 0.7329(4) 0.0301(14) Uani 1 1 d . . . . .
H19A H 0.4739 0.4432 0.7320 0.036 Uiso 1 1 calc R U . . .
C20 C 0.5799(4) 0.4820(4) 0.8105(4) 0.0330(15) Uani 1 1 d . . . . .
C21 C 0.6645(4) 0.5099(4) 0.8107(4) 0.0302(14) Uani 1 1 d . . . . .
H21A H 0.6978 0.5250 0.8629 0.036 Uiso 1 1 calc R U . . .
C22 C 0.7003(4) 0.5156(3) 0.7350(4) 0.0244(12) Uani 1 1 d . . . . .
C23 C 0.7608(3) 0.5002(3) 0.4268(4) 0.0224(12) Uani 1 1 d . . . . .
C24 C 0.7998(3) 0.5021(3) 0.3500(4) 0.0211(12) Uani 1 1 d . . . . .
C25 C 0.6505(4) 0.4924(3) 0.6561(4) 0.0236(12) Uani 1 1 d . . . . .
C26 C 0.6873(4) 0.4961(3) 0.5778(3) 0.0218(12) Uani 1 1 d . . . . .
C27 C 0.9080(4) 0.5906(3) 0.6668(4) 0.0220(12) Uani 1 1 d . . . . .
C28 C 0.9274(4) 0.6327(3) 0.5995(4) 0.0230(12) Uani 1 1 d . . . . .
H28A H 0.8899 0.6301 0.5463 0.028 Uiso 1 1 calc R U . . .
C29 C 1.0004(4) 0.6792(3) 0.6070(4) 0.0262(13) Uani 1 1 d . . . . .
C30 C 1.0500(4) 0.6863(4) 0.6900(4) 0.0303(14) Uani 1 1 d . . . . .
C31 C 1.0376(4) 0.6402(4) 0.7600(4) 0.0291(14) Uani 1 1 d . . . . .
C32 C 0.9676(4) 0.5930(3) 0.7447(4) 0.0270(13) Uani 1 1 d . . . . .
H32A H 0.9592 0.5609 0.7886 0.032 Uiso 1 1 calc R U . . .
C33 C 1.0208(4) 0.7164(4) 0.5241(4) 0.0306(14) Uani 1 1 d . . . . .
C34 C 1.0095(6) 0.6593(5) 0.4485(5) 0.055(2) Uani 1 1 d . . . . .
H34A H 1.0428 0.6163 0.4674 0.082 Uiso 1 1 calc R U . . .
H34B H 1.0307 0.6798 0.3993 0.082 Uiso 1 1 calc R U . . .
H34C H 0.9481 0.6469 0.4326 0.082 Uiso 1 1 calc R U . . .
C35 C 1.1168(5) 0.7451(6) 0.5277(6) 0.056(2) Uani 1 1 d . . . . .
H35A H 1.1580 0.7090 0.5541 0.085 Uiso 1 1 calc R U . . .
H35B H 1.1245 0.7891 0.5613 0.085 Uiso 1 1 calc R U . . .
H35C H 1.1271 0.7549 0.4699 0.085 Uiso 1 1 calc R U . . .
C36 C 0.9566(5) 0.7780(5) 0.4936(6) 0.052(2) Uani 1 1 d . . . . .
H36A H 0.9668 0.7953 0.4382 0.078 Uiso 1 1 calc R U . . .
H36B H 0.9655 0.8171 0.5350 0.078 Uiso 1 1 calc R U . . .
H36C H 0.8970 0.7604 0.4885 0.078 Uiso 1 1 calc R U . . .
C37 C 1.0855(5) 0.8090(5) 0.7184(6) 0.057(2) Uani 1 1 d . . . . .
H37A H 1.1346 0.8402 0.7398 0.086 Uiso 1 1 calc R U . . .
H37B H 1.0460 0.8071 0.7600 0.086 Uiso 1 1 calc R U . . .
H37C H 1.0546 0.8279 0.6645 0.086 Uiso 1 1 calc R U . . .
C38 C 1.0978(4) 0.6403(5) 0.8506(4) 0.0456(19) Uani 1 1 d D . . . .
C39 C 1.188(3) 0.667(2) 0.854(3) 0.045(5) Uani 0.36(2) 1 d . U P A 2
H39A H 1.1866 0.7155 0.8310 0.067 Uiso 0.36(2) 1 calc R U P A 2
H39B H 1.2184 0.6666 0.9125 0.067 Uiso 0.36(2) 1 calc R U P A 2
H39C H 1.2187 0.6356 0.8191 0.067 Uiso 0.36(2) 1 calc R U P A 2
C40 C 1.050(2) 0.687(3) 0.911(2) 0.074(5) Uani 0.36(2) 1 d . U P A 2
H40A H 0.9905 0.6689 0.9088 0.110 Uiso 0.36(2) 1 calc R U P A 2
H40B H 1.0811 0.6833 0.9696 0.110 Uiso 0.36(2) 1 calc R U P A 2
H40C H 1.0480 0.7366 0.8927 0.110 Uiso 0.36(2) 1 calc R U P A 2
C41 C 1.100(4) 0.565(3) 0.885(3) 0.061(7) Uani 0.36(2) 1 d . U P A 2
H41A H 1.0408 0.5475 0.8834 0.092 Uiso 0.36(2) 1 calc R U P A 2
H41B H 1.1307 0.5337 0.8510 0.092 Uiso 0.36(2) 1 calc R U P A 2
H41C H 1.1304 0.5647 0.9444 0.092 Uiso 0.36(2) 1 calc R U P A 2
C42 C 0.9626(4) 0.4490(3) 0.5919(4) 0.0232(12) Uani 1 1 d . . . . .
C43 C 1.0527(4) 0.4604(4) 0.6090(4) 0.0261(13) Uani 1 1 d . . . . .
H43A H 1.0780 0.4917 0.5733 0.031 Uiso 1 1 calc R U . . .
C44 C 1.1075(4) 0.4264(4) 0.6783(4) 0.0322(15) Uani 1 1 d . . . . .
C45 C 1.0665(4) 0.3799(4) 0.7310(4) 0.0320(14) Uani 1 1 d . . . . .
C46 C 0.9741(4) 0.3721(3) 0.7210(4) 0.0260(13) Uani 1 1 d . . . . .
C47 C 0.9250(4) 0.4059(3) 0.6493(4) 0.0234(12) Uani 1 1 d . . . . .
H47A H 0.8640 0.3993 0.6390 0.028 Uiso 1 1 calc R U . . .
C48 C 1.2077(4) 0.4422(5) 0.6865(4) 0.0413(18) Uani 1 1 d . . . . .
C49 C 1.2461(5) 0.3916(7) 0.6251(6) 0.076(3) Uani 1 1 d . . . . .
H49A H 1.2368 0.3419 0.6404 0.114 Uiso 1 1 calc R U . . .
H49B H 1.3083 0.4006 0.6295 0.114 Uiso 1 1 calc R U . . .
H49C H 1.2172 0.4004 0.5666 0.114 Uiso 1 1 calc R U . . .
C50 C 1.2226(5) 0.5193(6) 0.6578(7) 0.073(3) Uani 1 1 d . . . . .
H50A H 1.2073 0.5225 0.5958 0.109 Uiso 1 1 calc R U . . .
H50B H 1.2837 0.5322 0.6752 0.109 Uiso 1 1 calc R U . . .
H50C H 1.1862 0.5522 0.6841 0.109 Uiso 1 1 calc R U . . .
C51 C 1.2573(5) 0.4317(6) 0.7791(5) 0.062(3) Uani 1 1 d . . . . .
H51A H 1.2644 0.3805 0.7914 0.093 Uiso 1 1 calc R U . . .
H51B H 1.2242 0.4536 0.8194 0.093 Uiso 1 1 calc R U . . .
H51C H 1.3145 0.4543 0.7848 0.093 Uiso 1 1 calc R U . . .
C52 C 1.1502(5) 0.2738(5) 0.7716(5) 0.054(2) Uani 1 1 d . . . . .
H52A H 1.1740 0.2459 0.8221 0.080 Uiso 1 1 calc R U . . .
H52B H 1.1959 0.2830 0.7379 0.080 Uiso 1 1 calc R U . . .
H52C H 1.1031 0.2470 0.7373 0.080 Uiso 1 1 calc R U . . .
C53 C 0.9265(4) 0.3343(4) 0.7883(4) 0.0301(14) Uani 1 1 d . . . . .
C54 C 0.9525(5) 0.2559(4) 0.8062(5) 0.0453(18) Uani 1 1 d . . . . .
H54A H 0.9497 0.2303 0.7522 0.068 Uiso 1 1 calc R U . . .
H54B H 0.9126 0.2337 0.8397 0.068 Uiso 1 1 calc R U . . .
H54C H 1.0117 0.2538 0.8379 0.068 Uiso 1 1 calc R U . . .
C55 C 0.9465(5) 0.3780(4) 0.8731(5) 0.0468(18) Uani 1 1 d . . . . .
H55A H 0.9188 0.4250 0.8649 0.070 Uiso 1 1 calc R U . . .
H55B H 1.0093 0.3840 0.8892 0.070 Uiso 1 1 calc R U . . .
H55C H 0.9239 0.3523 0.9182 0.070 Uiso 1 1 calc R U . . .
C56 C 0.8251(4) 0.3346(4) 0.7603(5) 0.0425(17) Uani 1 1 d . . . . .
H56A H 0.8045 0.3839 0.7521 0.064 Uiso 1 1 calc R U . . .
H56B H 0.7979 0.3118 0.8044 0.064 Uiso 1 1 calc R U . . .
H56C H 0.8098 0.3081 0.7069 0.064 Uiso 1 1 calc R U . . .
C57 C 0.9215(4) 0.5128(4) 0.1162(4) 0.0297(14) Uani 1 1 d . . . . .
C58 C 0.8546(4) 0.5148(4) 0.0327(4) 0.0355(15) Uani 1 1 d D . . . .
H58A H 0.8160 0.4734 0.0307 0.053 Uiso 1 1 calc R U . . .
H58B H 0.8851 0.5135 -0.0161 0.053 Uiso 1 1 calc R U . . .
H58C H 0.8204 0.5588 0.0309 0.053 Uiso 1 1 calc R U . . .
C59 C 0.9827(5) 0.4482(4) 0.1126(5) 0.0442(18) Uani 1 1 d D . . . .
H59A H 0.9490 0.4039 0.1090 0.066 Uiso 1 1 calc R U . . .
H59B H 1.0268 0.4474 0.1640 0.066 Uiso 1 1 calc R U . . .
H59C H 1.0110 0.4524 0.0624 0.066 Uiso 1 1 calc R U . . .
C60 C 0.9743(5) 0.5833(4) 0.1229(4) 0.0420(17) Uani 1 1 d D . . . .
H60A H 1.0182 0.5823 0.1745 0.063 Uiso 1 1 calc R U . . .
H60B H 0.9353 0.6238 0.1255 0.063 Uiso 1 1 calc R U . . .
H60C H 1.0028 0.5882 0.0730 0.063 Uiso 1 1 calc R U . . .
C61 C 0.5204(4) 0.5435(3) 0.3317(4) 0.0257(13) Uani 1 1 d . . . . .
C62 C 0.4980(4) 0.5863(4) 0.3971(4) 0.0276(13) Uani 1 1 d . . . . .
H62A H 0.5387 0.5910 0.4480 0.033 Uiso 1 1 calc R U . . .
C63 C 0.4169(4) 0.6234(4) 0.3910(4) 0.0300(14) Uani 1 1 d . . . . .
C64 C 0.3562(4) 0.6107(4) 0.3155(4) 0.0355(15) Uani 1 1 d . . . . .
C65 C 0.3773(4) 0.5698(4) 0.2453(4) 0.0341(15) Uani 1 1 d . . . . .
C66 C 0.4588(4) 0.5359(4) 0.2570(4) 0.0288(14) Uani 1 1 d . . . . .
H66A H 0.4728 0.5067 0.2126 0.035 Uiso 1 1 calc R U . . .
C67 C 0.4024(4) 0.6724(4) 0.4668(4) 0.0399(17) Uani 1 1 d . . . . .
C68 C 0.4938(6) 0.7024(6) 0.5115(7) 0.077(3) Uani 1 1 d . . . . .
H68A H 0.5348 0.6628 0.5240 0.116 Uiso 1 1 calc R U . . .
H68B H 0.4872 0.7266 0.5645 0.116 Uiso 1 1 calc R U . . .
H68C H 0.5157 0.7364 0.4734 0.116 Uiso 1 1 calc R U . . .
C69 C 0.3655(7) 0.6285(6) 0.5379(5) 0.067(3) Uani 1 1 d . . . . .
H69A H 0.4016 0.5862 0.5532 0.100 Uiso 1 1 calc R U . . .
H69B H 0.3059 0.6136 0.5161 0.100 Uiso 1 1 calc R U . . .
H69C H 0.3662 0.6586 0.5882 0.100 Uiso 1 1 calc R U . . .
C70 C 0.3475(5) 0.7400(4) 0.4408(5) 0.0484(19) Uani 1 1 d . . . . .
H70A H 0.3422 0.7679 0.4917 0.073 Uiso 1 1 calc R U . . .
H70B H 0.2898 0.7260 0.4119 0.073 Uiso 1 1 calc R U . . .
H70C H 0.3759 0.7691 0.4024 0.073 Uiso 1 1 calc R U . . .
C71 C 0.2084(5) 0.6106(6) 0.3494(6) 0.066(3) Uani 1 1 d . . . . .
H71A H 0.1531 0.6062 0.3105 0.100 Uiso 1 1 calc R U . . .
H71B H 0.2007 0.6409 0.3976 0.100 Uiso 1 1 calc R U . . .
H71C H 0.2283 0.5632 0.3701 0.100 Uiso 1 1 calc R U . . .
C72 C 0.3157(5) 0.5662(6) 0.1567(5) 0.059(3) Uani 1 1 d . . . . .
C73 C 0.2278(10) 0.5485(11) 0.1559(11) 0.048(4) Uani 0.59(2) 1 d D U P B 2
H73A H 0.1970 0.5481 0.0971 0.072 Uiso 0.59(2) 1 calc R U P B 2
H73B H 0.2240 0.5011 0.1811 0.072 Uiso 0.59(2) 1 calc R U P B 2
H73C H 0.2014 0.5839 0.1887 0.072 Uiso 0.59(2) 1 calc R U P B 2
C74 C 0.3207(14) 0.6495(11) 0.1205(12) 0.071(5) Uani 0.59(2) 1 d D U P B 2
H74A H 0.3814 0.6626 0.1207 0.107 Uiso 0.59(2) 1 calc R U P B 2
H74B H 0.2886 0.6525 0.0624 0.107 Uiso 0.59(2) 1 calc R U P B 2
H74C H 0.2952 0.6824 0.1571 0.107 Uiso 0.59(2) 1 calc R U P B 2
C75 C 0.3524(8) 0.5117(12) 0.0941(10) 0.045(4) Uani 0.59(2) 1 d D U P B 2
H75A H 0.4135 0.5224 0.0931 0.067 Uiso 0.59(2) 1 calc R U P B 2
H75B H 0.3471 0.4627 0.1142 0.067 Uiso 0.59(2) 1 calc R U P B 2
H75C H 0.3191 0.5166 0.0367 0.067 Uiso 0.59(2) 1 calc R U P B 2
C76 C 0.5042(4) 0.4001(3) 0.4211(4) 0.0238(12) Uani 1 1 d . . . . .
C77 C 0.4132(4) 0.3899(4) 0.4080(4) 0.0299(14) Uani 1 1 d . . . . .
H77A H 0.3804 0.4144 0.4439 0.036 Uiso 1 1 calc R U . . .
C78 C 0.3687(4) 0.3446(4) 0.3436(4) 0.0300(14) Uani 1 1 d . . . . .
C79 C 0.4190(4) 0.3108(4) 0.2887(4) 0.0304(14) Uani 1 1 d . . . . .
C80 C 0.5106(4) 0.3233(3) 0.2952(4) 0.0262(13) Uani 1 1 d . . . . .
C81 C 0.5512(4) 0.3661(4) 0.3638(4) 0.0270(13) Uani 1 1 d . . . . .
H81A H 0.6122 0.3723 0.3715 0.032 Uiso 1 1 calc R U . . .
C82 C 0.2680(4) 0.3349(5) 0.3415(5) 0.050(2) Uani 1 1 d . . . . .
C83 C 0.2271(5) 0.4053(6) 0.3662(6) 0.062(2) Uani 1 1 d . . . . .
H83A H 0.1639 0.4002 0.3580 0.093 Uiso 1 1 calc R U . . .
H83B H 0.2424 0.4442 0.3304 0.093 Uiso 1 1 calc R U . . .
H83C H 0.2491 0.4162 0.4260 0.093 Uiso 1 1 calc R U . . .
C84 C 0.2166(5) 0.3131(7) 0.2516(6) 0.077(3) Uani 1 1 d . . . . .
H84A H 0.2326 0.2645 0.2379 0.115 Uiso 1 1 calc R U . . .
H84B H 0.2310 0.3462 0.2084 0.115 Uiso 1 1 calc R U . . .
H84C H 0.1542 0.3152 0.2526 0.115 Uiso 1 1 calc R U . . .
C85 C 0.2564(6) 0.2753(7) 0.4105(6) 0.075(3) Uani 1 1 d . . . . .
H85A H 0.2825 0.2304 0.3957 0.113 Uiso 1 1 calc R U . . .
H85B H 0.1946 0.2678 0.4112 0.113 Uiso 1 1 calc R U . . .
H85C H 0.2851 0.2910 0.4668 0.113 Uiso 1 1 calc R U . . .
C86 C 0.3719(5) 0.1897(5) 0.2535(5) 0.051(2) Uani 1 1 d . . . . .
H86A H 0.3615 0.1578 0.2042 0.077 Uiso 1 1 calc R U . . .
H86B H 0.3229 0.1869 0.2844 0.077 Uiso 1 1 calc R U . . .
H86C H 0.4251 0.1752 0.2912 0.077 Uiso 1 1 calc R U . . .
C87 C 0.5668(4) 0.2974(4) 0.2266(4) 0.0375(16) Uani 1 1 d . . . . .
C88 C 0.5604(5) 0.2162(5) 0.2071(5) 0.051(2) Uani 1 1 d . . . . .
H88A H 0.5017 0.2047 0.1783 0.077 Uiso 1 1 calc R U . . .
H88B H 0.5732 0.1893 0.2604 0.077 Uiso 1 1 calc R U . . .
H88C H 0.6022 0.2034 0.1703 0.077 Uiso 1 1 calc R U . . .
C89 C 0.5331(5) 0.3401(5) 0.1428(4) 0.0494(19) Uani 1 1 d . . . . .
H89A H 0.4717 0.3291 0.1235 0.074 Uiso 1 1 calc R U . . .
H89B H 0.5666 0.3264 0.0987 0.074 Uiso 1 1 calc R U . . .
H89C H 0.5398 0.3914 0.1540 0.074 Uiso 1 1 calc R U . . .
C90 C 0.6648(5) 0.3153(4) 0.2534(5) 0.0439(18) Uani 1 1 d . . . . .
H90A H 0.6715 0.3664 0.2660 0.066 Uiso 1 1 calc R U . . .
H90B H 0.6959 0.3031 0.2070 0.066 Uiso 1 1 calc R U . . .
H90C H 0.6885 0.2877 0.3042 0.066 Uiso 1 1 calc R U . . .
C91 C 0.5374(5) 0.4790(5) 0.8932(4) 0.049(2) Uani 1 1 d . . . . .
C92 C 0.6025(6) 0.4944(7) 0.9745(5) 0.072(3) Uani 1 1 d . . . . .
H92A H 0.6259 0.5427 0.9716 0.109 Uiso 1 1 calc R U . . .
H92B H 0.6499 0.4596 0.9798 0.109 Uiso 1 1 calc R U . . .
H92C H 0.5732 0.4906 1.0240 0.109 Uiso 1 1 calc R U . . .
C93 C 0.4666(6) 0.5383(5) 0.8880(5) 0.058(2) Uani 1 1 d . . . . .
H93A H 0.4939 0.5854 0.8874 0.087 Uiso 1 1 calc R U . . .
H93B H 0.4372 0.5348 0.9374 0.087 Uiso 1 1 calc R U . . .
H93C H 0.4243 0.5321 0.8359 0.087 Uiso 1 1 calc R U . . .
C94 C 0.4948(5) 0.4065(5) 0.9027(5) 0.0475(19) Uani 1 1 d . . . . .
H94A H 0.4486 0.3985 0.8541 0.071 Uiso 1 1 calc R U . . .
H94B H 0.4703 0.4059 0.9553 0.071 Uiso 1 1 calc R U . . .
H94C H 0.5384 0.3686 0.9047 0.071 Uiso 1 1 calc R U . . .
O1 O 1.1164(2) 0.7391(2) 0.7054(3) 0.0320(10) Uani 1 1 d . . . . .
O2 O 1.1169(3) 0.3415(3) 0.7978(3) 0.0424(12) Uani 1 1 d . . . . .
O3 O 0.2727(3) 0.6427(3) 0.3046(3) 0.0507(14) Uani 1 1 d . . . . .
O4 O 0.3811(3) 0.2628(3) 0.2251(3) 0.0367(11) Uani 1 1 d . . . . .
C1S C 0.2616(4) 0.2671(4) 0.0450(6) 0.079(3) Uani 1 1 d D . . . .
Cl1 Cl 0.3222(3) 0.1886(3) 0.0123(3) 0.0877(12) Uani 0.655(4) 1 d D U P . .
Cl1B Cl 0.1722(12) 0.2100(12) 0.0564(13) 0.094(3) Uani 0.209(4) 1 d D U P . .
Cl2 Cl 0.2820(4) 0.3386(3) -0.0177(3) 0.0851(13) Uani 0.655(4) 1 d D U P . .
Cl2B Cl 0.3294(10) 0.2437(11) -0.0300(8) 0.092(2) Uani 0.209(4) 1 d D U P . .
Cl3 Cl 0.1525(3) 0.2385(4) 0.0332(3) 0.0887(16) Uani 0.655(4) 1 d D U P . .
Cl3B Cl 0.2229(12) 0.3543(7) 0.0017(9) 0.097(3) Uani 0.209(4) 1 d D U P . .
Cl1A Cl 0.2238(17) 0.1790(8) 0.0305(14) 0.092(3) Uani 0.135(3) 1 d D U P . .
Cl2A Cl 0.1583(10) 0.3152(13) 0.0283(13) 0.097(3) Uani 0.135(3) 1 d D U P . .
Cl3A Cl 0.3321(14) 0.2847(18) -0.0297(12) 0.090(3) Uani 0.135(3) 1 d D U P . .
C2S C 0.3862(9) 0.2422(9) 0.7260(6) 0.008(3) Uiso 0.225(4) 1 d D U P C .
C2SA C 0.4118(7) 0.2082(7) 0.7225(5) 0.007(3) Uiso 0.275(4) 1 d D U P C .
Cl4 Cl 0.4739(4) 0.2845(2) 0.7063(3) 0.0735(15) Uani 0.5 1 d D . P . .
Cl5 Cl 0.3860(3) 0.2059(2) 0.8257(2) 0.0560(10) Uani 0.5 1 d D . P . .
Cl6 Cl 0.3200(3) 0.1963(2) 0.6428(2) 0.0521(10) Uani 0.5 1 d D . P . .
O1W O 0.4880(7) 0.1951(7) 0.8835(7) 0.032(4) Uiso 0.375(19) 1 d . . P C -2
O2W O 0.5890(6) 0.2801(5) 0.7769(7) 0.039(4) Uani 0.48(2) 1 d . . P D -2
C73A C 0.2296(12) 0.5130(16) 0.1646(14) 0.051(5) Uani 0.41(2) 1 d D U P B -2
H73D H 0.2502 0.4656 0.1847 0.077 Uiso 0.41(2) 1 calc R U P B -2
H73E H 0.1959 0.5341 0.2049 0.077 Uiso 0.41(2) 1 calc R U P B -2
H73F H 0.1929 0.5086 0.1087 0.077 Uiso 0.41(2) 1 calc R U P B -2
C74A C 0.2734(19) 0.6351(15) 0.1258(16) 0.065(5) Uani 0.41(2) 1 d D U P B -2
H74D H 0.2411 0.6540 0.1684 0.098 Uiso 0.41(2) 1 calc R U P B -2
H74E H 0.3179 0.6696 0.1163 0.098 Uiso 0.41(2) 1 calc R U P B -2
H74F H 0.2336 0.6269 0.0724 0.098 Uiso 0.41(2) 1 calc R U P B -2
C75A C 0.3652(16) 0.5382(13) 0.0897(17) 0.039(5) Uani 0.41(2) 1 d D U P B -2
H75D H 0.3934 0.4929 0.1090 0.059 Uiso 0.41(2) 1 calc R U P B -2
H75E H 0.3250 0.5304 0.0365 0.059 Uiso 0.41(2) 1 calc R U P B -2
H75F H 0.4093 0.5730 0.0804 0.059 Uiso 0.41(2) 1 calc R U P B -2
C39A C 1.1989(13) 0.6380(12) 0.8435(16) 0.045(5) Uani 0.64(2) 1 d D U P A -2
H39D H 1.2131 0.6788 0.8100 0.067 Uiso 0.64(2) 1 calc R U P A -2
H39E H 1.2336 0.6402 0.9005 0.067 Uiso 0.64(2) 1 calc R U P A -2
H39F H 1.2117 0.5935 0.8156 0.067 Uiso 0.64(2) 1 calc R U P A -2
C40A C 1.0839(12) 0.7127(11) 0.8969(11) 0.074(5) Uani 0.64(2) 1 d D U P A -2
H40D H 1.0946 0.7529 0.8608 0.111 Uiso 0.64(2) 1 calc R U P A -2
H40E H 1.0242 0.7151 0.9079 0.111 Uiso 0.64(2) 1 calc R U P A -2
H40F H 1.1242 0.7151 0.9509 0.111 Uiso 0.64(2) 1 calc R U P A -2
C41A C 1.0816(18) 0.5732(16) 0.9049(17) 0.061(6) Uani 0.64(2) 1 d D U P A -2
H41D H 1.0910 0.5297 0.8737 0.092 Uiso 0.64(2) 1 calc R U P A -2
H41E H 1.1219 0.5741 0.9590 0.092 Uiso 0.64(2) 1 calc R U P A -2
H41F H 1.0219 0.5741 0.9160 0.092 Uiso 0.64(2) 1 calc R U P A -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
C1 C2 1.376(8) . ?
C1 C22 1.425(8) . ?
C1 H1A 0.9300 . ?
C2 C3 1.449(8) . ?
C2 C27 1.486(8) . ?
C3 C4 1.420(8) . ?
C3 C26 1.425(8) . ?
C4 C23 1.420(8) . ?
C4 C5 1.455(7) . ?
C5 C6 1.355(8) . ?
C5 C42 1.480(8) . ?
C6 C7 1.422(8) . ?
C6 H6A 0.9300 . ?
C7 C8 1.394(8) . ?
C7 C24 1.407(7) . ?
C8 C9 1.400(8) . ?
C8 H8A 0.9300 . ?
C9 C10 1.375(8) . ?
C9 C57 1.550(8) . ?
C10 C11 1.412(8) . ?
C10 H10A 0.9300 . ?
C11 C24 1.417(8) . ?
C11 C12 1.419(8) . ?
C12 C13 1.363(8) . ?
C12 H12A 0.9300 . ?
C13 C14 1.448(8) . ?
C13 C61 1.498(8) . ?
C14 C15 1.423(8) . ?
C14 C23 1.425(7) . ?
C15 C26 1.426(8) . ?
C15 C16 1.464(8) . ?
C16 C17 1.358(8) . ?
C16 C76 1.489(8) . ?
C17 C18 1.424(9) . ?
C17 H17A 0.9300 . ?
C18 C25 1.406(8) . ?
C18 C19 1.418(8) . ?
C19 C20 1.372(9) . ?
C19 H19A 0.9300 . ?
C20 C21 1.394(9) . ?
C20 C91 1.543(9) . ?
C21 C22 1.389(8) . ?
C21 H21A 0.9300 . ?
C22 C25 1.404(8) . ?
C23 C24 1.428(8) . ?
C25 C26 1.434(8) . ?
C27 C28 1.377(8) . ?
C27 C32 1.395(8) . ?
C28 C29 1.397(8) . ?
C28 H28A 0.9300 . ?
C29 C30 1.396(9) . ?
C29 C33 1.542(9) . ?
C30 O1 1.397(7) . ?
C30 C31 1.421(9) . ?
C31 C32 1.369(9) . ?
C31 C38 1.556(9) . ?
C32 H32A 0.9300 . ?
C33 C36 1.521(10) . ?
C33 C35 1.556(9) . ?
C33 C34 1.567(11) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 O1 1.395(9) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.46(4) . ?
C38 C41 1.49(6) . ?
C38 C41A 1.54(2) . ?
C38 C40A 1.546(17) . ?
C38 C40 1.55(3) . ?
C38 C39A 1.573(19) . ?
C39 C39A 0.58(4) . ?
C39 C40A 2.02(4) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C40A 0.77(4) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C43 1.377(8) . ?
C42 C47 1.392(8) . ?
C43 C44 1.401(8) . ?
C43 H43A 0.9300 . ?
C44 C45 1.404(9) . ?
C44 C48 1.548(8) . ?
C45 O2 1.383(8) . ?
C45 C46 1.407(8) . ?
C46 C47 1.388(8) . ?
C46 C53 1.542(8) . ?
C47 H47A 0.9300 . ?
C48 C50 1.514(13) . ?
C48 C49 1.523(13) . ?
C48 C51 1.531(10) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 O2 1.429(10) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 C54 1.506(10) . ?
C53 C55 1.535(10) . ?
C53 C56 1.543(9) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 C58 1.519(8) . ?
C57 C60 1.519(10) . ?
C57 C59 1.520(10) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 C62 1.377(8) . ?
C61 C66 1.381(8) . ?
C62 C63 1.407(8) . ?
C62 H62A 0.9300 . ?
C63 C64 1.395(9) . ?
C63 C67 1.532(9) . ?
C64 O3 1.393(8) . ?
C64 C65 1.411(9) . ?
C65 C66 1.381(9) . ?
C65 C72 1.541(9) . ?
C66 H66A 0.9300 . ?
C67 C70 1.516(11) . ?
C67 C69 1.554(12) . ?
C67 C68 1.558(12) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 O3 1.427(10) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 C73 1.384(18) . ?
C72 C74A 1.47(2) . ?
C72 C75A 1.48(2) . ?
C72 C75 1.568(17) . ?
C72 C74 1.64(2) . ?
C72 C73A 1.66(2) . ?
C73 C73A 0.66(2) . ?
C73 C74A 1.83(3) . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 C74A 0.79(3) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 C75A 0.53(3) . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 C81 1.387(8) . ?
C76 C77 1.390(8) . ?
C77 C78 1.392(9) . ?
C77 H77A 0.9300 . ?
C78 C79 1.391(9) . ?
C78 C82 1.549(9) . ?
C79 O4 1.381(7) . ?
C79 C80 1.410(8) . ?
C80 C81 1.390(8) . ?
C80 C87 1.557(8) . ?
C81 H81A 0.9300 . ?
C82 C83 1.515(13) . ?
C82 C84 1.544(11) . ?
C82 C85 1.568(14) . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
C86 O4 1.428(10) . ?
C86 H86A 0.9600 . ?
C86 H86B 0.9600 . ?
C86 H86C 0.9600 . ?
C87 C88 1.520(11) . ?
C87 C90 1.526(10) . ?
C87 C89 1.539(10) . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C89 H89A 0.9600 . ?
C89 H89B 0.9600 . ?
C89 H89C 0.9600 . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C91 C94 1.501(12) . ?
C91 C92 1.505(10) . ?
C91 C93 1.529(13) . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C93 H93A 0.9600 . ?
C93 H93B 0.9600 . ?
C93 H93C 0.9600 . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?
C1S Cl2 1.697(7) . ?
C1S Cl1A 1.719(11) . ?
C1S Cl3 1.733(7) . ?
C1S Cl2B 1.745(10) . ?
C1S Cl3A 1.747(11) . ?
C1S Cl1B 1.758(11) . ?
C1S Cl2A 1.795(11) . ?
C1S Cl3B 1.799(11) . ?
C1S Cl1 1.831(8) . ?
Cl1 Cl2B 1.224(19) . ?
Cl1 Cl1A 1.59(3) . ?
Cl1 Cl3A 1.90(3) . ?
Cl1B Cl3 0.68(2) . ?
Cl1B Cl1A 1.10(3) . ?
Cl1B Cl2A 1.98(3) . ?
Cl2 Cl3B 1.043(17) . ?
Cl2 Cl3A 1.29(3) . ?
Cl2 Cl2B 1.908(18) . ?
Cl2 Cl2A 2.18(2) . ?
Cl2B Cl3A 0.75(3) . ?
Cl2B Cl1A 2.33(3) . ?
Cl3 Cl2A 1.41(3) . ?
Cl3 Cl1A 1.55(3) . ?
Cl3 Cl3B 2.469(16) . ?
Cl3B Cl2A 1.34(3) . ?
Cl3B Cl3A 2.23(3) . ?
C2S C2SA 0.74(2) . ?
C2S Cl4 1.625(9) . ?
C2S Cl5 1.696(9) . ?
C2S Cl6 1.730(9) . ?
C2SA Cl5 1.725(9) . ?
C2SA Cl6 1.730(9) . ?
C2SA Cl4 1.735(9) . ?
Cl4 O2W 1.921(13) . ?
Cl5 O1W 1.682(12) . ?
C73A H73D 0.9600 . ?
C73A H73E 0.9600 . ?
C73A H73F 0.9600 . ?
C74A H74D 0.9600 . ?
C74A H74E 0.9600 . ?
C74A H74F 0.9600 . ?
C75A H75D 0.9600 . ?
C75A H75E 0.9600 . ?
C75A H75F 0.9600 . ?
C39A H39D 0.9600 . ?
C39A H39E 0.9600 . ?
C39A H39F 0.9600 . ?
C40A H40D 0.9600 . ?
C40A H40E 0.9600 . ?
C40A H40F 0.9600 . ?
C41A H41D 0.9600 . ?
C41A H41E 0.9600 . ?
C41A H41F 0.9600 . ?

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
C2 C1 C22 122.7(5) . . ?
C2 C1 H1A 118.6 . . ?
C22 C1 H1A 118.6 . . ?
C1 C2 C3 118.4(5) . . ?
C1 C2 C27 117.2(5) . . ?
C3 C2 C27 123.9(5) . . ?
C4 C3 C26 116.1(5) . . ?
C4 C3 C2 124.6(5) . . ?
C26 C3 C2 119.2(5) . . ?
C3 C4 C23 117.0(5) . . ?
C3 C4 C5 124.8(5) . . ?
C23 C4 C5 118.1(5) . . ?
C6 C5 C4 118.8(5) . . ?
C6 C5 C42 119.5(5) . . ?
C4 C5 C42 121.2(5) . . ?
C5 C6 C7 123.5(5) . . ?
C5 C6 H6A 118.3 . . ?
C7 C6 H6A 118.3 . . ?
C8 C7 C24 119.5(5) . . ?
C8 C7 C6 122.9(5) . . ?
C24 C7 C6 117.3(5) . . ?
C7 C8 C9 122.1(5) . . ?
C7 C8 H8A 118.9 . . ?
C9 C8 H8A 118.9 . . ?
C10 C9 C8 118.1(5) . . ?
C10 C9 C57 123.1(5) . . ?
C8 C9 C57 118.7(5) . . ?
C9 C10 C11 122.1(5) . . ?
C9 C10 H10A 119.0 . . ?
C11 C10 H10A 119.0 . . ?
C10 C11 C24 119.0(5) . . ?
C10 C11 C12 123.2(5) . . ?
C24 C11 C12 117.6(5) . . ?
C13 C12 C11 123.7(5) . . ?
C13 C12 H12A 118.1 . . ?
C11 C12 H12A 118.1 . . ?
C12 C13 C14 118.8(5) . . ?
C12 C13 C61 118.6(5) . . ?
C14 C13 C61 121.5(5) . . ?
C15 C14 C23 116.4(5) . . ?
C15 C14 C13 125.3(5) . . ?
C23 C14 C13 118.2(5) . . ?
C14 C15 C26 117.3(5) . . ?
C14 C15 C16 124.7(5) . . ?
C26 C15 C16 118.0(5) . . ?
C17 C16 C15 118.6(5) . . ?
C17 C16 C76 119.2(5) . . ?
C15 C16 C76 121.8(5) . . ?
C16 C17 C18 123.4(5) . . ?
C16 C17 H17A 118.3 . . ?
C18 C17 H17A 118.3 . . ?
C25 C18 C19 118.3(5) . . ?
C25 C18 C17 118.5(5) . . ?
C19 C18 C17 123.1(5) . . ?
C20 C19 C18 122.0(5) . . ?
C20 C19 H19A 119.0 . . ?
C18 C19 H19A 119.0 . . ?
C19 C20 C21 118.5(5) . . ?
C19 C20 C91 119.1(6) . . ?
C21 C20 C91 122.3(6) . . ?
C22 C21 C20 121.8(5) . . ?
C22 C21 H21A 119.1 . . ?
C20 C21 H21A 119.1 . . ?
C21 C22 C25 119.4(5) . . ?
C21 C22 C1 121.9(5) . . ?
C25 C22 C1 118.7(5) . . ?
C4 C23 C14 121.2(5) . . ?
C4 C23 C24 119.0(5) . . ?
C14 C23 C24 119.8(5) . . ?
C7 C24 C11 119.2(5) . . ?
C7 C24 C23 120.8(5) . . ?
C11 C24 C23 120.0(5) . . ?
C22 C25 C18 120.0(5) . . ?
C22 C25 C26 120.2(5) . . ?
C18 C25 C26 119.8(5) . . ?
C3 C26 C15 121.1(5) . . ?
C3 C26 C25 119.1(5) . . ?
C15 C26 C25 119.8(5) . . ?
C28 C27 C32 117.1(5) . . ?
C28 C27 C2 123.1(5) . . ?
C32 C27 C2 119.7(5) . . ?
C27 C28 C29 123.5(5) . . ?
C27 C28 H28A 118.3 . . ?
C29 C28 H28A 118.3 . . ?
C30 C29 C28 116.0(5) . . ?
C30 C29 C33 125.8(5) . . ?
C28 C29 C33 118.2(5) . . ?
C29 C30 O1 119.5(5) . . ?
C29 C30 C31 122.5(6) . . ?
O1 C30 C31 117.9(5) . . ?
C32 C31 C30 116.4(5) . . ?
C32 C31 C38 119.2(6) . . ?
C30 C31 C38 124.4(5) . . ?
C31 C32 C27 123.5(6) . . ?
C31 C32 H32A 118.2 . . ?
C27 C32 H32A 118.2 . . ?
C36 C33 C29 112.4(5) . . ?
C36 C33 C35 108.6(6) . . ?
C29 C33 C35 116.3(6) . . ?
C36 C33 C34 106.1(6) . . ?
C29 C33 C34 108.9(5) . . ?
C35 C33 C34 103.8(6) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O1 C37 H37A 109.5 . . ?
O1 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O1 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C41 110(3) . . ?
C39 C38 C41A 119(2) . . ?
C41 C38 C41A 18(2) . . ?
C39 C38 C40A 84.4(15) . . ?
C41 C38 C40A 129(2) . . ?
C41A C38 C40A 112.4(12) . . ?
C39 C38 C40 110.0(19) . . ?
C41 C38 C40 106(2) . . ?
C41A C38 C40 88.0(19) . . ?
C40A C38 C40 28.7(14) . . ?
C39 C38 C31 116(2) . . ?
C41 C38 C31 108(3) . . ?
C41A C38 C31 112.1(13) . . ?
C40A C38 C31 108.7(9) . . ?
C40 C38 C31 106.7(14) . . ?
C39 C38 C39A 21.8(15) . . ?
C41 C38 C39A 92(2) . . ?
C41A C38 C39A 105.6(13) . . ?
C40A C38 C39A 105.7(9) . . ?
C40 C38 C39A 129.3(14) . . ?
C31 C38 C39A 112.2(10) . . ?
C39A C39 C38 90(6) . . ?
C39A C39 C40A 138(6) . . ?
C38 C39 C40A 49.6(12) . . ?
C39A C39 H39A 137.3 . . ?
C38 C39 H39A 109.5 . . ?
C40A C39 H39A 76.3 . . ?
C39A C39 H39B 98.2 . . ?
C38 C39 H39B 109.5 . . ?
C40A C39 H39B 87.8 . . ?
H39A C39 H39B 109.5 . . ?
C39A C39 H39C 28.5 . . ?
C38 C39 H39C 109.5 . . ?
C40A C39 H39C 157.6 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C40A C40 C38 75(3) . . ?
C40A C40 H40A 152.4 . . ?
C38 C40 H40A 109.5 . . ?
C40A C40 H40B 93.4 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C40A C40 H40C 46.1 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C47 118.1(5) . . ?
C43 C42 C5 120.4(5) . . ?
C47 C42 C5 121.4(5) . . ?
C42 C43 C44 122.3(6) . . ?
C42 C43 H43A 118.8 . . ?
C44 C43 H43A 118.8 . . ?
C43 C44 C45 117.0(5) . . ?
C43 C44 C48 116.1(6) . . ?
C45 C44 C48 126.9(5) . . ?
O2 C45 C44 120.3(5) . . ?
O2 C45 C46 117.1(5) . . ?
C44 C45 C46 122.5(5) . . ?
C47 C46 C45 116.4(5) . . ?
C47 C46 C53 119.8(5) . . ?
C45 C46 C53 123.6(5) . . ?
C46 C47 C42 123.2(5) . . ?
C46 C47 H47A 118.4 . . ?
C42 C47 H47A 118.4 . . ?
C50 C48 C49 106.8(8) . . ?
C50 C48 C51 108.8(7) . . ?
C49 C48 C51 109.7(7) . . ?
C50 C48 C44 110.3(6) . . ?
C49 C48 C44 108.4(6) . . ?
C51 C48 C44 112.6(5) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O2 C52 H52A 109.5 . . ?
O2 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
O2 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C55 109.3(6) . . ?
C54 C53 C46 114.5(5) . . ?
C55 C53 C46 107.8(5) . . ?
C54 C53 C56 106.1(6) . . ?
C55 C53 C56 106.9(6) . . ?
C46 C53 C56 112.0(5) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 C60 108.3(6) . . ?
C58 C57 C59 108.6(6) . . ?
C60 C57 C59 109.9(5) . . ?
C58 C57 C9 111.5(5) . . ?
C60 C57 C9 108.1(5) . . ?
C59 C57 C9 110.3(5) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 C66 117.7(5) . . ?
C62 C61 C13 119.5(5) . . ?
C66 C61 C13 122.0(5) . . ?
C61 C62 C63 123.6(6) . . ?
C61 C62 H62A 118.2 . . ?
C63 C62 H62A 118.2 . . ?
C64 C63 C62 115.6(6) . . ?
C64 C63 C67 126.2(5) . . ?
C62 C63 C67 118.2(5) . . ?
O3 C64 C63 120.2(6) . . ?
O3 C64 C65 117.0(6) . . ?
C63 C64 C65 122.7(6) . . ?
C66 C65 C64 117.2(6) . . ?
C66 C65 C72 120.3(6) . . ?
C64 C65 C72 122.5(6) . . ?
C65 C66 C61 122.8(6) . . ?
C65 C66 H66A 118.6 . . ?
C61 C66 H66A 118.6 . . ?
C70 C67 C63 114.7(6) . . ?
C70 C67 C69 111.3(6) . . ?
C63 C67 C69 111.5(7) . . ?
C70 C67 C68 104.4(7) . . ?
C63 C67 C68 108.6(6) . . ?
C69 C67 C68 105.7(7) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O3 C71 H71A 109.5 . . ?
O3 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
O3 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C73 C72 C74A 79.8(13) . . ?
C73 C72 C75A 121.6(13) . . ?
C74A C72 C75A 108.4(14) . . ?
C73 C72 C65 117.9(9) . . ?
C74A C72 C65 115.4(12) . . ?
C75A C72 C65 109.9(11) . . ?
C73 C72 C75 107.2(10) . . ?
C74A C72 C75 121.9(13) . . ?
C75A C72 C75 19.9(10) . . ?
C65 C72 C75 111.0(7) . . ?
C73 C72 C74 108.5(10) . . ?
C74A C72 C74 28.8(10) . . ?
C75A C72 C74 91.1(12) . . ?
C65 C72 C74 102.3(9) . . ?
C75 C72 C74 109.7(11) . . ?
C73 C72 C73A 22.9(10) . . ?
C74A C72 C73A 102.6(14) . . ?
C75A C72 C73A 110.8(13) . . ?
C65 C72 C73A 109.5(10) . . ?
C75 C72 C73A 92.6(11) . . ?
C74 C72 C73A 131.1(11) . . ?
C73A C73 C72 103(3) . . ?
C73A C73 C74A 154(3) . . ?
C72 C73 C74A 52.1(9) . . ?
C73A C73 H73A 100.7 . . ?
C72 C73 H73A 109.5 . . ?
C74A C73 H73A 84.8 . . ?
C73A C73 H73B 14.7 . . ?
C72 C73 H73B 109.5 . . ?
C74A C73 H73B 160.7 . . ?
H73A C73 H73B 109.5 . . ?
C73A C73 H73C 124.1 . . ?
C72 C73 H73C 109.5 . . ?
C74A C73 H73C 76.3 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C74A C74 C72 63(2) . . ?
C74A C74 H74A 171.9 . . ?
C72 C74 H74A 109.5 . . ?
C74A C74 H74B 77.4 . . ?
C72 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C74A C74 H74C 71.0 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C75A C75 C72 71(3) . . ?
C75A C75 H75A 55.2 . . ?
C72 C75 H75A 109.5 . . ?
C75A C75 H75B 161.6 . . ?
C72 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C75A C75 H75C 86.8 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C81 C76 C77 117.5(5) . . ?
C81 C76 C16 121.5(5) . . ?
C77 C76 C16 120.8(5) . . ?
C76 C77 C78 123.0(6) . . ?
C76 C77 H77A 118.5 . . ?
C78 C77 H77A 118.5 . . ?
C79 C78 C77 117.2(5) . . ?
C79 C78 C82 126.1(6) . . ?
C77 C78 C82 116.7(6) . . ?
O4 C79 C78 121.2(5) . . ?
O4 C79 C80 116.7(5) . . ?
C78 C79 C80 122.1(5) . . ?
C81 C80 C79 117.3(5) . . ?
C81 C80 C87 118.4(5) . . ?
C79 C80 C87 124.1(5) . . ?
C76 C81 C80 122.6(5) . . ?
C76 C81 H81A 118.7 . . ?
C80 C81 H81A 118.7 . . ?
C83 C82 C84 106.5(7) . . ?
C83 C82 C78 110.6(7) . . ?
C84 C82 C78 113.9(6) . . ?
C83 C82 C85 108.7(7) . . ?
C84 C82 C85 110.2(8) . . ?
C78 C82 C85 107.0(7) . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C82 C85 H85A 109.5 . . ?
C82 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C82 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
O4 C86 H86A 109.5 . . ?
O4 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
O4 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C88 C87 C90 107.1(6) . . ?
C88 C87 C89 109.1(6) . . ?
C90 C87 C89 107.4(6) . . ?
C88 C87 C80 114.3(6) . . ?
C90 C87 C80 112.2(5) . . ?
C89 C87 C80 106.5(6) . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C87 C89 H89A 109.5 . . ?
C87 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C87 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C87 C90 H90A 109.5 . . ?
C87 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C87 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C94 C91 C92 108.7(7) . . ?
C94 C91 C93 108.7(6) . . ?
C92 C91 C93 106.0(8) . . ?
C94 C91 C20 111.4(7) . . ?
C92 C91 C20 112.8(6) . . ?
C93 C91 C20 109.0(6) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C91 C93 H93A 109.5 . . ?
C91 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C91 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C91 C94 H94A 109.5 . . ?
C91 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C91 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C37 O1 C30 114.1(5) . . ?
C45 O2 C52 114.1(5) . . ?
C64 O3 C71 117.5(6) . . ?
C79 O4 C86 115.3(5) . . ?
Cl2 C1S Cl1A 137.8(9) . . ?
Cl2 C1S Cl3 116.1(5) . . ?
Cl1A C1S Cl3 53.4(10) . . ?
Cl2 C1S Cl2B 67.3(7) . . ?
Cl1A C1S Cl2B 84.7(11) . . ?
Cl3 C1S Cl2B 121.8(8) . . ?
Cl2 C1S Cl3A 43.8(11) . . ?
Cl1A C1S Cl3A 108.6(14) . . ?
Cl3 C1S Cl3A 132.7(10) . . ?
Cl2B C1S Cl3A 24.9(9) . . ?
Cl2 C1S Cl1B 137.8(8) . . ?
Cl1A C1S Cl1B 37.0(11) . . ?
Cl3 C1S Cl1B 22.4(7) . . ?
Cl2B C1S Cl1B 119.0(11) . . ?
Cl3A C1S Cl1B 139.3(13) . . ?
Cl2 C1S Cl2A 77.2(9) . . ?
Cl1A C1S Cl2A 100.0(13) . . ?
Cl3 C1S Cl2A 47.2(9) . . ?
Cl2B C1S Cl2A 129.4(10) . . ?
Cl3A C1S Cl2A 116.2(13) . . ?
Cl1B C1S Cl2A 67.8(12) . . ?
Cl2 C1S Cl3B 34.6(6) . . ?
Cl1A C1S Cl3B 134.7(10) . . ?
Cl3 C1S Cl3B 88.7(7) . . ?
Cl2B C1S Cl3B 99.3(9) . . ?
Cl3A C1S Cl3B 77.7(13) . . ?
Cl1B C1S Cl3B 110.7(10) . . ?
Cl2A C1S Cl3B 43.9(10) . . ?
Cl2 C1S Cl1 107.2(4) . . ?
Cl1A C1S Cl1 53.1(10) . . ?
Cl3 C1S Cl1 104.9(5) . . ?
Cl2B C1S Cl1 39.9(7) . . ?
Cl3A C1S Cl1 63.9(11) . . ?
Cl1B C1S Cl1 90.0(10) . . ?
Cl2A C1S Cl1 145.4(9) . . ?
Cl3B C1S Cl1 138.2(7) . . ?
Cl2B Cl1 Cl1A 111.3(10) . . ?
Cl2B Cl1 C1S 66.2(6) . . ?
Cl1A Cl1 C1S 59.8(6) . . ?
Cl2B Cl1 Cl3A 12.7(8) . . ?
Cl1A Cl1 Cl3A 107.3(9) . . ?
C1S Cl1 Cl3A 55.9(6) . . ?
Cl3 Cl1B Cl1A 119(3) . . ?
Cl3 Cl1B C1S 76.8(11) . . ?
Cl1A Cl1B C1S 69.6(8) . . ?
Cl3 Cl1B Cl2A 27.0(14) . . ?
Cl1A Cl1B Cl2A 118.5(13) . . ?
C1S Cl1B Cl2A 57.0(7) . . ?
Cl3B Cl2 Cl3A 145.6(12) . . ?
Cl3B Cl2 C1S 78.1(6) . . ?
Cl3A Cl2 C1S 70.2(7) . . ?
Cl3B Cl2 Cl2B 130.3(9) . . ?
Cl3A Cl2 Cl2B 15.5(9) . . ?
C1S Cl2 Cl2B 57.5(4) . . ?
Cl3B Cl2 Cl2A 27.5(8) . . ?
Cl3A Cl2 Cl2A 118.1(11) . . ?
C1S Cl2 Cl2A 53.4(5) . . ?
Cl2B Cl2 Cl2A 102.8(8) . . ?
Cl3A Cl2B Cl1 146.2(19) . . ?
Cl3A Cl2B C1S 77.8(11) . . ?
Cl1 Cl2B C1S 73.8(6) . . ?
Cl3A Cl2B Cl2 27.1(16) . . ?
Cl1 Cl2B Cl2 128.9(7) . . ?
C1S Cl2B Cl2 55.1(5) . . ?
Cl3A Cl2B Cl1A 123.1(16) . . ?
Cl1 Cl2B Cl1A 39.4(8) . . ?
C1S Cl2B Cl1A 47.2(6) . . ?
Cl2 Cl2B Cl1A 97.0(7) . . ?
Cl1B Cl3 Cl2A 140.4(19) . . ?
Cl1B Cl3 Cl1A 39(2) . . ?
Cl2A Cl3 Cl1A 130.5(10) . . ?
Cl1B Cl3 C1S 80.8(11) . . ?
Cl2A Cl3 C1S 68.7(6) . . ?
Cl1A Cl3 C1S 62.8(6) . . ?
Cl1B Cl3 Cl3B 126.8(12) . . ?
Cl2A Cl3 Cl3B 25.7(8) . . ?
Cl1A Cl3 Cl3B 105.5(8) . . ?
C1S Cl3 Cl3B 46.8(4) . . ?
Cl2 Cl3B Cl2A 131.6(12) . . ?
Cl2 Cl3B C1S 67.3(7) . . ?
Cl2A Cl3B C1S 67.9(7) . . ?
Cl2 Cl3B Cl3A 19.1(8) . . ?
Cl2A Cl3B Cl3A 112.5(11) . . ?
C1S Cl3B Cl3A 50.1(7) . . ?
Cl2 Cl3B Cl3 104.5(9) . . ?
Cl2A Cl3B Cl3 27.1(8) . . ?
C1S Cl3B Cl3 44.6(4) . . ?
Cl3A Cl3B Cl3 85.4(8) . . ?
Cl1B Cl1A Cl3 22.5(11) . . ?
Cl1B Cl1A Cl1 140.1(11) . . ?
Cl3 Cl1A Cl1 128.4(9) . . ?
Cl1B Cl1A C1S 73.4(9) . . ?
Cl3 Cl1A C1S 63.8(7) . . ?
Cl1 Cl1A C1S 67.1(7) . . ?
Cl1B Cl1A Cl2B 118.3(12) . . ?
Cl3 Cl1A Cl2B 101.1(9) . . ?
Cl1 Cl1A Cl2B 29.3(6) . . ?
C1S Cl1A Cl2B 48.1(6) . . ?
Cl3B Cl2A Cl3 127.1(12) . . ?
Cl3B Cl2A C1S 68.2(7) . . ?
Cl3 Cl2A C1S 64.1(7) . . ?
Cl3B Cl2A Cl1B 122.0(10) . . ?
Cl3 Cl2A Cl1B 12.6(6) . . ?
C1S Cl2A Cl1B 55.2(7) . . ?
Cl3B Cl2A Cl2 21.0(6) . . ?
Cl3 Cl2A Cl2 106.2(8) . . ?
C1S Cl2A Cl2 49.4(5) . . ?
Cl1B Cl2A Cl2 101.3(8) . . ?
Cl2B Cl3A Cl2 137(2) . . ?
Cl2B Cl3A C1S 77.4(11) . . ?
Cl2 Cl3A C1S 66.0(7) . . ?
Cl2B Cl3A Cl1 21.0(13) . . ?
Cl2 Cl3A Cl1 125.5(8) . . ?
C1S Cl3A Cl1 60.2(7) . . ?
Cl2B Cl3A Cl3B 122.2(18) . . ?
Cl2 Cl3A Cl3B 15.4(5) . . ?
C1S Cl3A Cl3B 52.2(7) . . ?
Cl1 Cl3A Cl3B 110.5(7) . . ?
C2SA C2S Cl4 85.6(11) . . ?
C2SA C2S Cl5 79.6(10) . . ?
Cl4 C2S Cl5 119.4(6) . . ?
C2SA C2S Cl6 77.6(10) . . ?
Cl4 C2S Cl6 119.3(6) . . ?
Cl5 C2S Cl6 114.1(6) . . ?
C2S C2SA Cl5 75.3(10) . . ?
C2S C2SA Cl6 77.5(10) . . ?
Cl5 C2SA Cl6 112.6(6) . . ?
C2S C2SA Cl4 69.1(9) . . ?
Cl5 C2SA Cl4 112.0(6) . . ?
Cl6 C2SA Cl4 113.4(6) . . ?
C2S Cl4 C2SA 25.3(7) . . ?
C2S Cl4 O2W 125.5(6) . . ?
C2SA Cl4 O2W 110.8(5) . . ?
O1W Cl5 C2S 113.3(6) . . ?
O1W Cl5 C2SA 99.6(6) . . ?
C2S Cl5 C2SA 25.1(7) . . ?
C2S Cl6 C2SA 24.9(7) . . ?
C73 C73A C72 54(2) . . ?
C73 C73A H73D 162.6 . . ?
C72 C73A H73D 109.5 . . ?
C73 C73A H73E 74.4 . . ?
C72 C73A H73E 109.5 . . ?
H73D C73A H73E 109.5 . . ?
C73 C73A H73F 84.1 . . ?
C72 C73A H73F 109.5 . . ?
H73D C73A H73F 109.5 . . ?
H73E C73A H73F 109.5 . . ?
C74 C74A C72 88(2) . . ?
C74 C74A C73 136(3) . . ?
C72 C74A C73 48.1(10) . . ?
C74 C74A H74D 122.9 . . ?
C72 C74A H74D 109.5 . . ?
C73 C74A H74D 82.6 . . ?
C74 C74A H74E 22.1 . . ?
C72 C74A H74E 109.5 . . ?
C73 C74A H74E 157.6 . . ?
H74D C74A H74E 109.5 . . ?
C74 C74A H74F 115.0 . . ?
C72 C74A H74F 109.5 . . ?
C73 C74A H74F 82.7 . . ?
H74D C74A H74F 109.5 . . ?
H74E C74A H74F 109.5 . . ?
C75 C75A C72 89(4) . . ?
C75 C75A H75D 47.8 . . ?
C72 C75A H75D 109.5 . . ?
C75 C75A H75E 77.2 . . ?
C72 C75A H75E 109.5 . . ?
H75D C75A H75E 109.5 . . ?
C75 C75A H75F 155.8 . . ?
C72 C75A H75F 109.5 . . ?
H75D C75A H75F 109.5 . . ?
H75E C75A H75F 109.5 . . ?
C39 C39A C38 68(5) . . ?
C39 C39A H39D 62.7 . . ?
C38 C39A H39D 109.5 . . ?
C39 C39A H39E 81.3 . . ?
C38 C39A H39E 109.5 . . ?
H39D C39A H39E 109.5 . . ?
C39 C39A H39F 168.8 . . ?
C38 C39A H39F 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C40 C40A C38 76(3) . . ?
C40 C40A C39 117(4) . . ?
C38 C40A C39 46.0(12) . . ?
C40 C40A H40D 147.2 . . ?
C38 C40A H40D 109.5 . . ?
C39 C40A H40D 84.2 . . ?
C40 C40A H40E 42.3 . . ?
C38 C40A H40E 109.5 . . ?
C39 C40A H40E 155.5 . . ?
H40D C40A H40E 109.5 . . ?
C40 C40A H40F 98.3 . . ?
C38 C40A H40F 109.5 . . ?
C39 C40A H40F 83.4 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C38 C41A H41D 109.5 . . ?
C38 C41A H41E 109.5 . . ?
H41D C41A H41E 109.5 . . ?
C38 C41A H41F 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 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
C22 C1 C2 C3 1.0(8) . . . . ?
C22 C1 C2 C27 173.3(5) . . . . ?
C1 C2 C3 C4 -166.1(5) . . . . ?
C27 C2 C3 C4 22.1(9) . . . . ?
C1 C2 C3 C26 10.6(8) . . . . ?
C27 C2 C3 C26 -161.2(5) . . . . ?
C26 C3 C4 C23 31.7(8) . . . . ?
C2 C3 C4 C23 -151.5(5) . . . . ?
C26 C3 C4 C5 -146.7(5) . . . . ?
C2 C3 C4 C5 30.1(9) . . . . ?
C3 C4 C5 C6 -166.6(6) . . . . ?
C23 C4 C5 C6 15.0(8) . . . . ?
C3 C4 C5 C42 21.5(9) . . . . ?
C23 C4 C5 C42 -156.9(5) . . . . ?
C4 C5 C6 C7 -1.8(9) . . . . ?
C42 C5 C6 C7 170.2(6) . . . . ?
C5 C6 C7 C8 177.2(6) . . . . ?
C5 C6 C7 C24 -8.6(9) . . . . ?
C24 C7 C8 C9 0.6(9) . . . . ?
C6 C7 C8 C9 174.7(6) . . . . ?
C7 C8 C9 C10 -0.5(9) . . . . ?
C7 C8 C9 C57 177.0(5) . . . . ?
C8 C9 C10 C11 -0.4(9) . . . . ?
C57 C9 C10 C11 -177.8(6) . . . . ?
C9 C10 C11 C24 1.1(9) . . . . ?
C9 C10 C11 C12 176.5(6) . . . . ?
C10 C11 C12 C13 176.3(7) . . . . ?
C24 C11 C12 C13 -8.2(10) . . . . ?
C11 C12 C13 C14 1.0(10) . . . . ?
C11 C12 C13 C61 169.3(6) . . . . ?
C12 C13 C14 C15 -170.3(6) . . . . ?
C61 C13 C14 C15 21.8(9) . . . . ?
C12 C13 C14 C23 10.9(9) . . . . ?
C61 C13 C14 C23 -157.1(6) . . . . ?
C23 C14 C15 C26 28.2(8) . . . . ?
C13 C14 C15 C26 -150.7(6) . . . . ?
C23 C14 C15 C16 -149.1(6) . . . . ?
C13 C14 C15 C16 32.1(9) . . . . ?
C14 C15 C16 C17 -169.9(6) . . . . ?
C26 C15 C16 C17 12.8(8) . . . . ?
C14 C15 C16 C76 17.8(9) . . . . ?
C26 C15 C16 C76 -159.4(5) . . . . ?
C15 C16 C17 C18 -1.7(10) . . . . ?
C76 C16 C17 C18 170.8(6) . . . . ?
C16 C17 C18 C25 -6.9(10) . . . . ?
C16 C17 C18 C19 178.4(6) . . . . ?
C25 C18 C19 C20 -1.2(10) . . . . ?
C17 C18 C19 C20 173.5(7) . . . . ?
C18 C19 C20 C21 1.6(10) . . . . ?
C18 C19 C20 C91 177.6(7) . . . . ?
C19 C20 C21 C22 -0.8(10) . . . . ?
C91 C20 C21 C22 -176.7(7) . . . . ?
C20 C21 C22 C25 -0.4(10) . . . . ?
C20 C21 C22 C1 176.6(6) . . . . ?
C2 C1 C22 C21 174.3(6) . . . . ?
C2 C1 C22 C25 -8.7(9) . . . . ?
C3 C4 C23 C14 -17.1(8) . . . . ?
C5 C4 C23 C14 161.4(6) . . . . ?
C3 C4 C23 C24 164.0(5) . . . . ?
C5 C4 C23 C24 -17.5(8) . . . . ?
C15 C14 C23 C4 -13.4(9) . . . . ?
C13 C14 C23 C4 165.6(6) . . . . ?
C15 C14 C23 C24 165.6(5) . . . . ?
C13 C14 C23 C24 -15.5(9) . . . . ?
C8 C7 C24 C11 0.1(9) . . . . ?
C6 C7 C24 C11 -174.3(6) . . . . ?
C8 C7 C24 C23 -179.9(5) . . . . ?
C6 C7 C24 C23 5.8(9) . . . . ?
C10 C11 C24 C7 -0.9(9) . . . . ?
C12 C11 C24 C7 -176.6(6) . . . . ?
C10 C11 C24 C23 179.0(6) . . . . ?
C12 C11 C24 C23 3.4(9) . . . . ?
C4 C23 C24 C7 7.2(9) . . . . ?
C14 C23 C24 C7 -171.7(6) . . . . ?
C4 C23 C24 C11 -172.7(5) . . . . ?
C14 C23 C24 C11 8.3(9) . . . . ?
C21 C22 C25 C18 0.8(9) . . . . ?
C1 C22 C25 C18 -176.2(6) . . . . ?
C21 C22 C25 C26 -178.3(6) . . . . ?
C1 C22 C25 C26 4.6(9) . . . . ?
C19 C18 C25 C22 -0.1(9) . . . . ?
C17 C18 C25 C22 -175.0(6) . . . . ?
C19 C18 C25 C26 179.0(6) . . . . ?
C17 C18 C25 C26 4.1(9) . . . . ?
C4 C3 C26 C15 -16.9(8) . . . . ?
C2 C3 C26 C15 166.1(5) . . . . ?
C4 C3 C26 C25 162.6(5) . . . . ?
C2 C3 C26 C25 -14.4(8) . . . . ?
C14 C15 C26 C3 -13.5(8) . . . . ?
C16 C15 C26 C3 164.0(5) . . . . ?
C14 C15 C26 C25 167.1(5) . . . . ?
C16 C15 C26 C25 -15.5(8) . . . . ?
C22 C25 C26 C3 6.7(9) . . . . ?
C18 C25 C26 C3 -172.4(6) . . . . ?
C22 C25 C26 C15 -173.8(6) . . . . ?
C18 C25 C26 C15 7.1(9) . . . . ?
C1 C2 C27 C28 -139.6(6) . . . . ?
C3 C2 C27 C28 32.2(9) . . . . ?
C1 C2 C27 C32 35.6(8) . . . . ?
C3 C2 C27 C32 -152.6(6) . . . . ?
C32 C27 C28 C29 -2.9(8) . . . . ?
C2 C27 C28 C29 172.4(5) . . . . ?
C27 C28 C29 C30 -5.7(8) . . . . ?
C27 C28 C29 C33 173.0(5) . . . . ?
C28 C29 C30 O1 -171.1(5) . . . . ?
C33 C29 C30 O1 10.3(9) . . . . ?
C28 C29 C30 C31 10.8(9) . . . . ?
C33 C29 C30 C31 -167.8(6) . . . . ?
C29 C30 C31 C32 -6.9(9) . . . . ?
O1 C30 C31 C32 174.9(5) . . . . ?
C29 C30 C31 C38 173.0(6) . . . . ?
O1 C30 C31 C38 -5.2(9) . . . . ?
C30 C31 C32 C27 -2.5(9) . . . . ?
C38 C31 C32 C27 177.6(6) . . . . ?
C28 C27 C32 C31 7.3(9) . . . . ?
C2 C27 C32 C31 -168.2(6) . . . . ?
C30 C29 C33 C36 -107.2(7) . . . . ?
C28 C29 C33 C36 74.3(7) . . . . ?
C30 C29 C33 C35 18.8(9) . . . . ?
C28 C29 C33 C35 -159.7(6) . . . . ?
C30 C29 C33 C34 135.5(7) . . . . ?
C28 C29 C33 C34 -43.0(7) . . . . ?
C32 C31 C38 C39 155.4(18) . . . . ?
C30 C31 C38 C39 -24.4(19) . . . . ?
C32 C31 C38 C41 32(2) . . . . ?
C30 C31 C38 C41 -148(2) . . . . ?
C32 C31 C38 C41A 13.3(14) . . . . ?
C30 C31 C38 C41A -166.5(12) . . . . ?
C32 C31 C38 C40A -111.5(11) . . . . ?
C30 C31 C38 C40A 68.6(11) . . . . ?
C32 C31 C38 C40 -81.4(19) . . . . ?
C30 C31 C38 C40 98.7(19) . . . . ?
C32 C31 C38 C39A 132.0(10) . . . . ?
C30 C31 C38 C39A -47.9(12) . . . . ?
C41 C38 C39 C39A 39(8) . . . . ?
C41A C38 C39 C39A 55(8) . . . . ?
C40A C38 C39 C39A 168(7) . . . . ?
C40 C38 C39 C39A 155(7) . . . . ?
C31 C38 C39 C39A -84(7) . . . . ?
C41 C38 C39 C40A -129(2) . . . . ?
C41A C38 C39 C40A -112.6(16) . . . . ?
C40 C38 C39 C40A -13(2) . . . . ?
C31 C38 C39 C40A 108.1(12) . . . . ?
C39A C38 C39 C40A -168(7) . . . . ?
C39 C38 C40 C40A 28(4) . . . . ?
C41 C38 C40 C40A 147(4) . . . . ?
C41A C38 C40 C40A 149(4) . . . . ?
C31 C38 C40 C40A -99(3) . . . . ?
C39A C38 C40 C40A 40(5) . . . . ?
C6 C5 C42 C43 37.9(9) . . . . ?
C4 C5 C42 C43 -150.3(6) . . . . ?
C6 C5 C42 C47 -138.2(6) . . . . ?
C4 C5 C42 C47 33.6(8) . . . . ?
C47 C42 C43 C44 4.2(9) . . . . ?
C5 C42 C43 C44 -172.1(6) . . . . ?
C42 C43 C44 C45 -0.4(10) . . . . ?
C42 C43 C44 C48 177.4(6) . . . . ?
C43 C44 C45 O2 176.5(6) . . . . ?
C48 C44 C45 O2 -1.1(10) . . . . ?
C43 C44 C45 C46 -5.8(10) . . . . ?
C48 C44 C45 C46 176.6(7) . . . . ?
O2 C45 C46 C47 -174.5(6) . . . . ?
C44 C45 C46 C47 7.7(9) . . . . ?
O2 C45 C46 C53 10.6(9) . . . . ?
C44 C45 C46 C53 -167.1(6) . . . . ?
C45 C46 C47 C42 -3.7(9) . . . . ?
C53 C46 C47 C42 171.3(6) . . . . ?
C43 C42 C47 C46 -2.0(9) . . . . ?
C5 C42 C47 C46 174.2(5) . . . . ?
C43 C44 C48 C50 34.1(9) . . . . ?
C45 C44 C48 C50 -148.2(8) . . . . ?
C43 C44 C48 C49 -82.5(8) . . . . ?
C45 C44 C48 C49 95.1(9) . . . . ?
C43 C44 C48 C51 155.9(7) . . . . ?
C45 C44 C48 C51 -26.5(11) . . . . ?
C47 C46 C53 C54 125.7(7) . . . . ?
C45 C46 C53 C54 -59.6(8) . . . . ?
C47 C46 C53 C55 -112.5(7) . . . . ?
C45 C46 C53 C55 62.2(8) . . . . ?
C47 C46 C53 C56 4.8(8) . . . . ?
C45 C46 C53 C56 179.4(6) . . . . ?
C10 C9 C57 C58 -9.6(9) . . . . ?
C8 C9 C57 C58 173.0(6) . . . . ?
C10 C9 C57 C60 109.4(7) . . . . ?
C8 C9 C57 C60 -68.0(7) . . . . ?
C10 C9 C57 C59 -130.4(7) . . . . ?
C8 C9 C57 C59 52.2(8) . . . . ?
C12 C13 C61 C62 -133.1(7) . . . . ?
C14 C13 C61 C62 34.9(9) . . . . ?
C12 C13 C61 C66 36.8(9) . . . . ?
C14 C13 C61 C66 -155.2(6) . . . . ?
C66 C61 C62 C63 -1.2(9) . . . . ?
C13 C61 C62 C63 169.1(6) . . . . ?
C61 C62 C63 C64 4.0(9) . . . . ?
C61 C62 C63 C67 -176.9(6) . . . . ?
C62 C63 C64 O3 177.6(6) . . . . ?
C67 C63 C64 O3 -1.4(11) . . . . ?
C62 C63 C64 C65 -6.7(10) . . . . ?
C67 C63 C64 C65 174.3(7) . . . . ?
O3 C64 C65 C66 -177.8(6) . . . . ?
C63 C64 C65 C66 6.4(10) . . . . ?
O3 C64 C65 C72 5.9(11) . . . . ?
C63 C64 C65 C72 -169.9(8) . . . . ?
C64 C65 C66 C61 -3.2(10) . . . . ?
C72 C65 C66 C61 173.1(7) . . . . ?
C62 C61 C66 C65 0.8(10) . . . . ?
C13 C61 C66 C65 -169.3(6) . . . . ?
C64 C63 C67 C70 -35.3(10) . . . . ?
C62 C63 C67 C70 145.7(6) . . . . ?
C64 C63 C67 C69 92.4(8) . . . . ?
C62 C63 C67 C69 -86.6(8) . . . . ?
C64 C63 C67 C68 -151.6(8) . . . . ?
C62 C63 C67 C68 29.4(9) . . . . ?
C66 C65 C72 C73 132.8(12) . . . . ?
C64 C65 C72 C73 -51.1(14) . . . . ?
C66 C65 C72 C74A -135.5(15) . . . . ?
C64 C65 C72 C74A 40.6(17) . . . . ?
C66 C65 C72 C75A -12.6(15) . . . . ?
C64 C65 C72 C75A 163.6(12) . . . . ?
C66 C65 C72 C75 8.6(13) . . . . ?
C64 C65 C72 C75 -175.2(10) . . . . ?
C66 C65 C72 C74 -108.3(11) . . . . ?
C64 C65 C72 C74 67.8(11) . . . . ?
C66 C65 C72 C73A 109.4(12) . . . . ?
C64 C65 C72 C73A -74.5(13) . . . . ?
C74A C72 C73 C73A 173(3) . . . . ?
C75A C72 C73 C73A 67(3) . . . . ?
C65 C72 C73 C73A -74(3) . . . . ?
C75 C72 C73 C73A 52(3) . . . . ?
C74 C72 C73 C73A 171(3) . . . . ?
C75A C72 C73 C74A -105.4(16) . . . . ?
C65 C72 C73 C74A 113.5(13) . . . . ?
C75 C72 C73 C74A -120.5(14) . . . . ?
C74 C72 C73 C74A -2.1(15) . . . . ?
C73A C72 C73 C74A -173(3) . . . . ?
C73 C72 C74 C74A 4(3) . . . . ?
C75A C72 C74 C74A 128(3) . . . . ?
C65 C72 C74 C74A -121(3) . . . . ?
C75 C72 C74 C74A 121(3) . . . . ?
C73A C72 C74 C74A 9(3) . . . . ?
C73 C72 C75 C75A 139(4) . . . . ?
C74A C72 C75 C75A 51(4) . . . . ?
C65 C72 C75 C75A -90(4) . . . . ?
C74 C72 C75 C75A 22(4) . . . . ?
C73A C72 C75 C75A 157(4) . . . . ?
C17 C16 C76 C81 -140.8(6) . . . . ?
C15 C16 C76 C81 31.4(9) . . . . ?
C17 C16 C76 C77 34.3(9) . . . . ?
C15 C16 C76 C77 -153.5(6) . . . . ?
C81 C76 C77 C78 3.5(9) . . . . ?
C16 C76 C77 C78 -171.8(6) . . . . ?
C76 C77 C78 C79 -2.5(10) . . . . ?
C76 C77 C78 C82 175.9(6) . . . . ?
C77 C78 C79 O4 177.5(6) . . . . ?
C82 C78 C79 O4 -0.8(11) . . . . ?
C77 C78 C79 C80 -2.1(10) . . . . ?
C82 C78 C79 C80 179.6(7) . . . . ?
O4 C79 C80 C81 -174.2(6) . . . . ?
C78 C79 C80 C81 5.3(10) . . . . ?
O4 C79 C80 C87 11.0(9) . . . . ?
C78 C79 C80 C87 -169.5(6) . . . . ?
C77 C76 C81 C80 0.1(9) . . . . ?
C16 C76 C81 C80 175.4(6) . . . . ?
C79 C80 C81 C76 -4.3(9) . . . . ?
C87 C80 C81 C76 170.8(6) . . . . ?
C79 C78 C82 C83 -145.9(7) . . . . ?
C77 C78 C82 C83 35.8(9) . . . . ?
C79 C78 C82 C84 -26.1(12) . . . . ?
C77 C78 C82 C84 155.6(8) . . . . ?
C79 C78 C82 C85 95.9(8) . . . . ?
C77 C78 C82 C85 -82.3(8) . . . . ?
C81 C80 C87 C88 130.3(7) . . . . ?
C79 C80 C87 C88 -54.9(9) . . . . ?
C81 C80 C87 C90 8.2(9) . . . . ?
C79 C80 C87 C90 -177.1(6) . . . . ?
C81 C80 C87 C89 -109.1(7) . . . . ?
C79 C80 C87 C89 65.6(8) . . . . ?
C19 C20 C91 C94 49.8(9) . . . . ?
C21 C20 C91 C94 -134.3(7) . . . . ?
C19 C20 C91 C92 172.4(8) . . . . ?
C21 C20 C91 C92 -11.7(12) . . . . ?
C19 C20 C91 C93 -70.1(9) . . . . ?
C21 C20 C91 C93 105.8(8) . . . . ?
C29 C30 O1 C37 80.9(8) . . . . ?
C31 C30 O1 C37 -100.8(7) . . . . ?
C44 C45 O2 C52 -85.4(8) . . . . ?
C46 C45 O2 C52 96.7(7) . . . . ?
C63 C64 O3 C71 -77.9(9) . . . . ?
C65 C64 O3 C71 106.1(8) . . . . ?
C78 C79 O4 C86 -83.4(8) . . . . ?
C80 C79 O4 C86 96.2(7) . . . . ?
Cl2 C1S Cl1 Cl2B -1.9(9) . . . . ?
Cl1A C1S Cl1 Cl2B 135.6(13) . . . . ?
Cl3 C1S Cl1 Cl2B 122.1(10) . . . . ?
Cl3A C1S Cl1 Cl2B -8.5(14) . . . . ?
Cl1B C1S Cl1 Cl2B 139.0(11) . . . . ?
Cl2A C1S Cl1 Cl2B 90.5(18) . . . . ?
Cl3B C1S Cl1 Cl2B 16.9(13) . . . . ?
Cl2 C1S Cl1 Cl1A -137.5(10) . . . . ?
Cl3 C1S Cl1 Cl1A -13.5(9) . . . . ?
Cl2B C1S Cl1 Cl1A -135.6(13) . . . . ?
Cl3A C1S Cl1 Cl1A -144.1(13) . . . . ?
Cl1B C1S Cl1 Cl1A 3.4(11) . . . . ?
Cl2A C1S Cl1 Cl1A -45.1(18) . . . . ?
Cl3B C1S Cl1 Cl1A -118.7(14) . . . . ?
Cl2 C1S Cl1 Cl3A 6.6(9) . . . . ?
Cl1A C1S Cl1 Cl3A 144.1(13) . . . . ?
Cl3 C1S Cl1 Cl3A 130.6(10) . . . . ?
Cl2B C1S Cl1 Cl3A 8.5(14) . . . . ?
Cl1B C1S Cl1 Cl3A 147.5(12) . . . . ?
Cl2A C1S Cl1 Cl3A 99.0(19) . . . . ?
Cl3B C1S Cl1 Cl3A 25.4(13) . . . . ?
Cl2 C1S Cl1B Cl3 -16(3) . . . . ?
Cl1A C1S Cl1B Cl3 -128(3) . . . . ?
Cl2B C1S Cl1B Cl3 -104(3) . . . . ?
Cl3A C1S Cl1B Cl3 -85(3) . . . . ?
Cl2A C1S Cl1B Cl3 20(2) . . . . ?
Cl3B C1S Cl1B Cl3 10(3) . . . . ?
Cl1 C1S Cl1B Cl3 -133(2) . . . . ?
Cl2 C1S Cl1B Cl1A 111.8(19) . . . . ?
Cl3 C1S Cl1B Cl1A 128(3) . . . . ?
Cl2B C1S Cl1B Cl1A 24.3(19) . . . . ?
Cl3A C1S Cl1B Cl1A 43(3) . . . . ?
Cl2A C1S Cl1B Cl1A 148.2(18) . . . . ?
Cl3B C1S Cl1B Cl1A 138.4(16) . . . . ?
Cl1 C1S Cl1B Cl1A -4.5(15) . . . . ?
Cl2 C1S Cl1B Cl2A -36.5(15) . . . . ?
Cl1A C1S Cl1B Cl2A -148.2(18) . . . . ?
Cl3 C1S Cl1B Cl2A -20(2) . . . . ?
Cl2B C1S Cl1B Cl2A -123.9(12) . . . . ?
Cl3A C1S Cl1B Cl2A -105(2) . . . . ?
Cl3B C1S Cl1B Cl2A -9.8(10) . . . . ?
Cl1 C1S Cl1B Cl2A -152.7(9) . . . . ?
Cl1A C1S Cl2 Cl3B 104.2(17) . . . . ?
Cl3 C1S Cl2 Cl3B 40.9(10) . . . . ?
Cl2B C1S Cl2 Cl3B 156.4(11) . . . . ?
Cl3A C1S Cl2 Cl3B 166.4(15) . . . . ?
Cl1B C1S Cl2 Cl3B 47.7(18) . . . . ?
Cl2A C1S Cl2 Cl3B 13.3(11) . . . . ?
Cl1 C1S Cl2 Cl3B 157.8(9) . . . . ?
Cl1A C1S Cl2 Cl3A -62.2(19) . . . . ?
Cl3 C1S Cl2 Cl3A -125.5(13) . . . . ?
Cl2B C1S Cl2 Cl3A -9.9(14) . . . . ?
Cl1B C1S Cl2 Cl3A -118.7(19) . . . . ?
Cl2A C1S Cl2 Cl3A -153.0(14) . . . . ?
Cl3B C1S Cl2 Cl3A -166.4(15) . . . . ?
Cl1 C1S Cl2 Cl3A -8.6(12) . . . . ?
Cl1A C1S Cl2 Cl2B -52.3(16) . . . . ?
Cl3 C1S Cl2 Cl2B -115.6(8) . . . . ?
Cl3A C1S Cl2 Cl2B 9.9(14) . . . . ?
Cl1B C1S Cl2 Cl2B -108.7(16) . . . . ?
Cl2A C1S Cl2 Cl2B -143.1(9) . . . . ?
Cl3B C1S Cl2 Cl2B -156.4(11) . . . . ?
Cl1 C1S Cl2 Cl2B 1.3(6) . . . . ?
Cl1A C1S Cl2 Cl2A 90.8(17) . . . . ?
Cl3 C1S Cl2 Cl2A 27.5(8) . . . . ?
Cl2B C1S Cl2 Cl2A 143.1(9) . . . . ?
Cl3A C1S Cl2 Cl2A 153.0(14) . . . . ?
Cl1B C1S Cl2 Cl2A 34.4(16) . . . . ?
Cl3B C1S Cl2 Cl2A -13.3(11) . . . . ?
Cl1 C1S Cl2 Cl2A 144.4(9) . . . . ?
Cl1A Cl1 Cl2B Cl3A 74(5) . . . . ?
C1S Cl1 Cl2B Cl3A 34(5) . . . . ?
Cl1A Cl1 Cl2B C1S 40.5(9) . . . . ?
Cl3A Cl1 Cl2B C1S -34(5) . . . . ?
Cl1A Cl1 Cl2B Cl2 42.5(17) . . . . ?
C1S Cl1 Cl2B Cl2 2.1(10) . . . . ?
Cl3A Cl1 Cl2B Cl2 -32(4) . . . . ?
C1S Cl1 Cl2B Cl1A -40.5(9) . . . . ?
Cl3A Cl1 Cl2B Cl1A -74(5) . . . . ?
Cl2 C1S Cl2B Cl3A 16(2) . . . . ?
Cl1A C1S Cl2B Cl3A 164(3) . . . . ?
Cl3 C1S Cl2B Cl3A 124(2) . . . . ?
Cl1B C1S Cl2B Cl3A 150(3) . . . . ?
Cl2A C1S Cl2B Cl3A 66(3) . . . . ?
Cl3B C1S Cl2B Cl3A 30(3) . . . . ?
Cl1 C1S Cl2B Cl3A -162(3) . . . . ?
Cl2 C1S Cl2B Cl1 178.0(9) . . . . ?
Cl1A C1S Cl2B Cl1 -34.2(10) . . . . ?
Cl3 C1S Cl2B Cl1 -74.4(9) . . . . ?
Cl3A C1S Cl2B Cl1 162(3) . . . . ?
Cl1B C1S Cl2B Cl1 -48.6(12) . . . . ?
Cl2A C1S Cl2B Cl1 -132.7(13) . . . . ?
Cl3B C1S Cl2B Cl1 -168.7(9) . . . . ?
Cl1A C1S Cl2B Cl2 147.8(9) . . . . ?
Cl3 C1S Cl2B Cl2 107.5(7) . . . . ?
Cl3A C1S Cl2B Cl2 -16(2) . . . . ?
Cl1B C1S Cl2B Cl2 133.3(10) . . . . ?
Cl2A C1S Cl2B Cl2 49.2(13) . . . . ?
Cl3B C1S Cl2B Cl2 13.3(6) . . . . ?
Cl1 C1S Cl2B Cl2 -178.0(9) . . . . ?
Cl2 C1S Cl2B Cl1A -147.8(9) . . . . ?
Cl3 C1S Cl2B Cl1A -40.2(10) . . . . ?
Cl3A C1S Cl2B Cl1A -164(3) . . . . ?
Cl1B C1S Cl2B Cl1A -14.4(12) . . . . ?
Cl2A C1S Cl2B Cl1A -98.5(15) . . . . ?
Cl3B C1S Cl2B Cl1A -134.5(10) . . . . ?
Cl1 C1S Cl2B Cl1A 34.2(10) . . . . ?
Cl1A Cl1B Cl3 Cl2A -97(4) . . . . ?
C1S Cl1B Cl3 Cl2A -39(3) . . . . ?
C1S Cl1B Cl3 Cl1A 57.4(18) . . . . ?
Cl2A Cl1B Cl3 Cl1A 97(4) . . . . ?
Cl1A Cl1B Cl3 C1S -57.4(18) . . . . ?
Cl2A Cl1B Cl3 C1S 39(3) . . . . ?
Cl1A Cl1B Cl3 Cl3B -66(4) . . . . ?
C1S Cl1B Cl3 Cl3B -9(2) . . . . ?
Cl2A Cl1B Cl3 Cl3B 30.7(17) . . . . ?
Cl2 C1S Cl3 Cl1B 168(2) . . . . ?
Cl1A C1S Cl3 Cl1B 36(2) . . . . ?
Cl2B C1S Cl3 Cl1B 89(3) . . . . ?
Cl3A C1S Cl3 Cl1B 118(3) . . . . ?
Cl2A C1S Cl3 Cl1B -154(3) . . . . ?
Cl3B C1S Cl3 Cl1B -170(3) . . . . ?
Cl1 C1S Cl3 Cl1B 50(3) . . . . ?
Cl2 C1S Cl3 Cl2A -37.9(10) . . . . ?
Cl1A C1S Cl3 Cl2A -169.5(13) . . . . ?
Cl2B C1S Cl3 Cl2A -116.3(13) . . . . ?
Cl3A C1S Cl3 Cl2A -87.9(19) . . . . ?
Cl1B C1S Cl3 Cl2A 154(3) . . . . ?
Cl3B C1S Cl3 Cl2A -16.1(10) . . . . ?
Cl1 C1S Cl3 Cl2A -156.1(10) . . . . ?
Cl2 C1S Cl3 Cl1A 131.6(11) . . . . ?
Cl2B C1S Cl3 Cl1A 53.3(13) . . . . ?
Cl3A C1S Cl3 Cl1A 81.6(19) . . . . ?
Cl1B C1S Cl3 Cl1A -36(2) . . . . ?
Cl2A C1S Cl3 Cl1A 169.5(13) . . . . ?
Cl3B C1S Cl3 Cl1A 153.4(11) . . . . ?
Cl1 C1S Cl3 Cl1A 13.5(10) . . . . ?
Cl2 C1S Cl3 Cl3B -21.8(6) . . . . ?
Cl1A C1S Cl3 Cl3B -153.4(11) . . . . ?
Cl2B C1S Cl3 Cl3B -100.2(11) . . . . ?
Cl3A C1S Cl3 Cl3B -71.8(17) . . . . ?
Cl1B C1S Cl3 Cl3B 170(3) . . . . ?
Cl2A C1S Cl3 Cl3B 16.1(10) . . . . ?
Cl1 C1S Cl3 Cl3B -140.0(7) . . . . ?
Cl3A Cl2 Cl3B Cl2A -1(3) . . . . ?
C1S Cl2 Cl3B Cl2A -23.7(17) . . . . ?
Cl2B Cl2 Cl3B Cl2A 3(2) . . . . ?
Cl3A Cl2 Cl3B C1S 23(2) . . . . ?
Cl2B Cl2 Cl3B C1S 26.2(10) . . . . ?
Cl2A Cl2 Cl3B C1S 23.7(17) . . . . ?
C1S Cl2 Cl3B Cl3A -23(2) . . . . ?
Cl2B Cl2 Cl3B Cl3A 3(2) . . . . ?
Cl2A Cl2 Cl3B Cl3A 1(3) . . . . ?
Cl3A Cl2 Cl3B Cl3 -2(3) . . . . ?
C1S Cl2 Cl3B Cl3 -25.2(5) . . . . ?
Cl2B Cl2 Cl3B Cl3 1.0(13) . . . . ?
Cl2A Cl2 Cl3B Cl3 -1.5(14) . . . . ?
Cl1A C1S Cl3B Cl2 -113.7(16) . . . . ?
Cl3 C1S Cl3B Cl2 -144.0(9) . . . . ?
Cl2B C1S Cl3B Cl2 -21.9(10) . . . . ?
Cl3A C1S Cl3B Cl2 -9.6(11) . . . . ?
Cl1B C1S Cl3B Cl2 -147.9(12) . . . . ?
Cl2A C1S Cl3B Cl2 -161.1(15) . . . . ?
Cl1 C1S Cl3B Cl2 -32.8(13) . . . . ?
Cl2 C1S Cl3B Cl2A 161.1(15) . . . . ?
Cl1A C1S Cl3B Cl2A 47.4(18) . . . . ?
Cl3 C1S Cl3B Cl2A 17.1(10) . . . . ?
Cl2B C1S Cl3B Cl2A 139.1(12) . . . . ?
Cl3A C1S Cl3B Cl2A 151.4(14) . . . . ?
Cl1B C1S Cl3B Cl2A 13.2(14) . . . . ?
Cl1 C1S Cl3B Cl2A 128.2(13) . . . . ?
Cl2 C1S Cl3B Cl3A 9.6(11) . . . . ?
Cl1A C1S Cl3B Cl3A -104.0(17) . . . . ?
Cl3 C1S Cl3B Cl3A -134.4(10) . . . . ?
Cl2B C1S Cl3B Cl3A -12.3(10) . . . . ?
Cl1B C1S Cl3B Cl3A -138.3(13) . . . . ?
Cl2A C1S Cl3B Cl3A -151.4(14) . . . . ?
Cl1 C1S Cl3B Cl3A -23.2(12) . . . . ?
Cl2 C1S Cl3B Cl3 144.0(9) . . . . ?
Cl1A C1S Cl3B Cl3 30.3(14) . . . . ?
Cl2B C1S Cl3B Cl3 122.1(8) . . . . ?
Cl3A C1S Cl3B Cl3 134.4(10) . . . . ?
Cl1B C1S Cl3B Cl3 -3.9(10) . . . . ?
Cl2A C1S Cl3B Cl3 -17.1(10) . . . . ?
Cl1 C1S Cl3B Cl3 111.2(10) . . . . ?
C1S Cl1B Cl1A Cl3 -61(2) . . . . ?
Cl2A Cl1B Cl1A Cl3 -30.9(15) . . . . ?
Cl3 Cl1B Cl1A Cl1 69(4) . . . . ?
C1S Cl1B Cl1A Cl1 8(3) . . . . ?
Cl2A Cl1B Cl1A Cl1 38(4) . . . . ?
Cl3 Cl1B Cl1A C1S 61(2) . . . . ?
Cl2A Cl1B Cl1A C1S 30.2(14) . . . . ?
Cl3 Cl1B Cl1A Cl2B 43(3) . . . . ?
C1S Cl1B Cl1A Cl2B -17.8(13) . . . . ?
Cl2A Cl1B Cl1A Cl2B 12(3) . . . . ?
Cl2A Cl3 Cl1A Cl1B 124(3) . . . . ?
C1S Cl3 Cl1A Cl1B 111(2) . . . . ?
Cl3B Cl3 Cl1A Cl1B 131(2) . . . . ?
Cl1B Cl3 Cl1A Cl1 -130(3) . . . . ?
Cl2A Cl3 Cl1A Cl1 -6(2) . . . . ?
C1S Cl3 Cl1A Cl1 -19.3(12) . . . . ?
Cl3B Cl3 Cl1A Cl1 0.5(18) . . . . ?
Cl1B Cl3 Cl1A C1S -111(2) . . . . ?
Cl2A Cl3 Cl1A C1S 12.8(16) . . . . ?
Cl3B Cl3 Cl1A C1S 19.8(8) . . . . ?
Cl1B Cl3 Cl1A Cl2B -142(3) . . . . ?
Cl2A Cl3 Cl1A Cl2B -18.4(17) . . . . ?
C1S Cl3 Cl1A Cl2B -31.3(5) . . . . ?
Cl3B Cl3 Cl1A Cl2B -11.5(9) . . . . ?
Cl2B Cl1 Cl1A Cl1B -52(3) . . . . ?
C1S Cl1 Cl1A Cl1B -8(3) . . . . ?
Cl3A Cl1 Cl1A Cl1B -39(3) . . . . ?
Cl2B Cl1 Cl1A Cl3 -24.6(19) . . . . ?
C1S Cl1 Cl1A Cl3 18.8(12) . . . . ?
Cl3A Cl1 Cl1A Cl3 -11.8(19) . . . . ?
Cl2B Cl1 Cl1A C1S -43.4(10) . . . . ?
Cl3A Cl1 Cl1A C1S -30.5(10) . . . . ?
C1S Cl1 Cl1A Cl2B 43.4(10) . . . . ?
Cl3A Cl1 Cl1A Cl2B 12.8(10) . . . . ?
Cl2 C1S Cl1A Cl1B -111.6(17) . . . . ?
Cl3 C1S Cl1A Cl1B -21.9(12) . . . . ?
Cl2B C1S Cl1A Cl1B -158.8(16) . . . . ?
Cl3A C1S Cl1A Cl1B -151.9(17) . . . . ?
Cl2A C1S Cl1A Cl1B -29.7(17) . . . . ?
Cl3B C1S Cl1A Cl1B -61(2) . . . . ?
Cl1 C1S Cl1A Cl1B 174.4(19) . . . . ?
Cl2 C1S Cl1A Cl3 -89.7(14) . . . . ?
Cl2B C1S Cl1A Cl3 -136.8(9) . . . . ?
Cl3A C1S Cl1A Cl3 -129.9(12) . . . . ?
Cl1B C1S Cl1A Cl3 21.9(12) . . . . ?
Cl2A C1S Cl1A Cl3 -7.8(10) . . . . ?
Cl3B C1S Cl1A Cl3 -39.0(16) . . . . ?
Cl1 C1S Cl1A Cl3 -163.7(11) . . . . ?
Cl2 C1S Cl1A Cl1 74.0(14) . . . . ?
Cl3 C1S Cl1A Cl1 163.7(11) . . . . ?
Cl2B C1S Cl1A Cl1 26.8(7) . . . . ?
Cl3A C1S Cl1A Cl1 33.7(12) . . . . ?
Cl1B C1S Cl1A Cl1 -174.4(19) . . . . ?
Cl2A C1S Cl1A Cl1 155.9(9) . . . . ?
Cl3B C1S Cl1A Cl1 124.7(13) . . . . ?
Cl2 C1S Cl1A Cl2B 47.1(13) . . . . ?
Cl3 C1S Cl1A Cl2B 136.8(9) . . . . ?
Cl3A C1S Cl1A Cl2B 6.9(12) . . . . ?
Cl1B C1S Cl1A Cl2B 158.8(16) . . . . ?
Cl2A C1S Cl1A Cl2B 129.1(10) . . . . ?
Cl3B C1S Cl1A Cl2B 97.8(14) . . . . ?
Cl1 C1S Cl1A Cl2B -26.8(7) . . . . ?
Cl2 Cl3B Cl2A Cl3 -3(3) . . . . ?
C1S Cl3B Cl2A Cl3 -26.8(14) . . . . ?
Cl3A Cl3B Cl2A Cl3 -3(2) . . . . ?
Cl2 Cl3B Cl2A C1S 23.6(17) . . . . ?
Cl3A Cl3B Cl2A C1S 23.4(10) . . . . ?
Cl3 Cl3B Cl2A C1S 26.8(14) . . . . ?
Cl2 Cl3B Cl2A Cl1B 11(3) . . . . ?
C1S Cl3B Cl2A Cl1B -12.9(12) . . . . ?
Cl3A Cl3B Cl2A Cl1B 10.5(19) . . . . ?
Cl3 Cl3B Cl2A Cl1B 14.0(9) . . . . ?
C1S Cl3B Cl2A Cl2 -23.6(17) . . . . ?
Cl3A Cl3B Cl2A Cl2 -0.2(12) . . . . ?
Cl3 Cl3B Cl2A Cl2 3(3) . . . . ?
Cl1B Cl3 Cl2A Cl3B 70(4) . . . . ?
Cl1A Cl3 Cl2A Cl3B 16(3) . . . . ?
C1S Cl3 Cl2A Cl3B 27.8(14) . . . . ?
Cl1B Cl3 Cl2A C1S 42(4) . . . . ?
Cl1A Cl3 Cl2A C1S -12.3(15) . . . . ?
Cl3B Cl3 Cl2A C1S -27.8(14) . . . . ?
Cl1A Cl3 Cl2A Cl1B -55(3) . . . . ?
C1S Cl3 Cl2A Cl1B -42(4) . . . . ?
Cl3B Cl3 Cl2A Cl1B -70(4) . . . . ?
Cl1B Cl3 Cl2A Cl2 69(4) . . . . ?
Cl1A Cl3 Cl2A Cl2 14.3(18) . . . . ?
C1S Cl3 Cl2A Cl2 26.6(6) . . . . ?
Cl3B Cl3 Cl2A Cl2 -1.2(11) . . . . ?
Cl2 C1S Cl2A Cl3B -10.9(9) . . . . ?
Cl1A C1S Cl2A Cl3B -147.9(12) . . . . ?
Cl3 C1S Cl2A Cl3B -156.4(14) . . . . ?
Cl2B C1S Cl2A Cl3B -56.7(16) . . . . ?
Cl3A C1S Cl2A Cl3B -31.4(16) . . . . ?
Cl1B C1S Cl2A Cl3B -166.7(13) . . . . ?
Cl1 C1S Cl2A Cl3B -112.8(16) . . . . ?
Cl2 C1S Cl2A Cl3 145.5(9) . . . . ?
Cl1A C1S Cl2A Cl3 8.5(11) . . . . ?
Cl2B C1S Cl2A Cl3 99.8(14) . . . . ?
Cl3A C1S Cl2A Cl3 125.1(13) . . . . ?
Cl1B C1S Cl2A Cl3 -10.3(10) . . . . ?
Cl3B C1S Cl2A Cl3 156.4(14) . . . . ?
Cl1 C1S Cl2A Cl3 43.6(18) . . . . ?
Cl2 C1S Cl2A Cl1B 155.8(10) . . . . ?
Cl1A C1S Cl2A Cl1B 18.8(11) . . . . ?
Cl3 C1S Cl2A Cl1B 10.3(10) . . . . ?
Cl2B C1S Cl2A Cl1B 110.1(14) . . . . ?
Cl3A C1S Cl2A Cl1B 135.3(14) . . . . ?
Cl3B C1S Cl2A Cl1B 166.7(13) . . . . ?
Cl1 C1S Cl2A Cl1B 53.9(17) . . . . ?
Cl1A C1S Cl2A Cl2 -137.0(10) . . . . ?
Cl3 C1S Cl2A Cl2 -145.5(9) . . . . ?
Cl2B C1S Cl2A Cl2 -45.8(12) . . . . ?
Cl3A C1S Cl2A Cl2 -20.5(12) . . . . ?
Cl1B C1S Cl2A Cl2 -155.8(10) . . . . ?
Cl3B C1S Cl2A Cl2 10.9(9) . . . . ?
Cl1 C1S Cl2A Cl2 -101.9(15) . . . . ?
Cl1 Cl2B Cl3A Cl2 -64(8) . . . . ?
C1S Cl2B Cl3A Cl2 -31(4) . . . . ?
Cl1A Cl2B Cl3A Cl2 -17(6) . . . . ?
Cl1 Cl2B Cl3A C1S -33(5) . . . . ?
Cl2 Cl2B Cl3A C1S 31(4) . . . . ?
Cl1A Cl2B Cl3A C1S 14(2) . . . . ?
C1S Cl2B Cl3A Cl1 33(5) . . . . ?
Cl2 Cl2B Cl3A Cl1 64(8) . . . . ?
Cl1A Cl2B Cl3A Cl1 47(3) . . . . ?
Cl1 Cl2B Cl3A Cl3B -61(6) . . . . ?
C1S Cl2B Cl3A Cl3B -27.9(19) . . . . ?
Cl2 Cl2B Cl3A Cl3B 2.8(18) . . . . ?
Cl1A Cl2B Cl3A Cl3B -14(4) . . . . ?
Cl3B Cl2 Cl3A Cl2B 9(6) . . . . ?
C1S Cl2 Cl3A Cl2B 33(4) . . . . ?
Cl2A Cl2 Cl3A Cl2B 9(5) . . . . ?
Cl3B Cl2 Cl3A C1S -24(2) . . . . ?
Cl2B Cl2 Cl3A C1S -33(4) . . . . ?
Cl2A Cl2 Cl3A C1S -24.4(11) . . . . ?
Cl3B Cl2 Cl3A Cl1 -14(3) . . . . ?
C1S Cl2 Cl3A Cl1 9.8(13) . . . . ?
Cl2B Cl2 Cl3A Cl1 -23(3) . . . . ?
Cl2A Cl2 Cl3A Cl1 -15(2) . . . . ?
C1S Cl2 Cl3A Cl3B 24(2) . . . . ?
Cl2B Cl2 Cl3A Cl3B -9(6) . . . . ?
Cl2A Cl2 Cl3A Cl3B -0.3(18) . . . . ?
Cl2 C1S Cl3A Cl2B -158(3) . . . . ?
Cl1A C1S Cl3A Cl2B -17(3) . . . . ?
Cl3 C1S Cl3A Cl2B -73(3) . . . . ?
Cl1B C1S Cl3A Cl2B -42(4) . . . . ?
Cl2A C1S Cl3A Cl2B -128(3) . . . . ?
Cl3B C1S Cl3A Cl2B -150(3) . . . . ?
Cl1 C1S Cl3A Cl2B 13(2) . . . . ?
Cl1A C1S Cl3A Cl2 141.2(12) . . . . ?
Cl3 C1S Cl3A Cl2 84.3(16) . . . . ?
Cl2B C1S Cl3A Cl2 158(3) . . . . ?
Cl1B C1S Cl3A Cl2 115.4(19) . . . . ?
Cl2A C1S Cl3A Cl2 29.6(15) . . . . ?
Cl3B C1S Cl3A Cl2 7.9(9) . . . . ?
Cl1 C1S Cl3A Cl2 170.9(13) . . . . ?
Cl2 C1S Cl3A Cl1 -170.9(13) . . . . ?
Cl1A C1S Cl3A Cl1 -29.6(11) . . . . ?
Cl3 C1S Cl3A Cl1 -86.5(13) . . . . ?
Cl2B C1S Cl3A Cl1 -13(2) . . . . ?
Cl1B C1S Cl3A Cl1 -55.4(19) . . . . ?
Cl2A C1S Cl3A Cl1 -141.3(10) . . . . ?
Cl3B C1S Cl3A Cl1 -163.0(8) . . . . ?
Cl2 C1S Cl3A Cl3B -7.9(9) . . . . ?
Cl1A C1S Cl3A Cl3B 133.3(11) . . . . ?
Cl3 C1S Cl3A Cl3B 76.5(13) . . . . ?
Cl2B C1S Cl3A Cl3B 150(3) . . . . ?
Cl1B C1S Cl3A Cl3B 107.5(19) . . . . ?
Cl2A C1S Cl3A Cl3B 21.7(11) . . . . ?
Cl1 C1S Cl3A Cl3B 163.0(8) . . . . ?
Cl1A Cl1 Cl3A Cl2B -110(5) . . . . ?
C1S Cl1 Cl3A Cl2B -142(5) . . . . ?
Cl2B Cl1 Cl3A Cl2 132(6) . . . . ?
Cl1A Cl1 Cl3A Cl2 22(2) . . . . ?
C1S Cl1 Cl3A Cl2 -10.3(14) . . . . ?
Cl2B Cl1 Cl3A C1S 142(5) . . . . ?
Cl1A Cl1 Cl3A C1S 32.1(11) . . . . ?
Cl2B Cl1 Cl3A Cl3B 128(6) . . . . ?
Cl1A Cl1 Cl3A Cl3B 17.8(14) . . . . ?
C1S Cl1 Cl3A Cl3B -14.3(7) . . . . ?
Cl4 C2S C2SA Cl5 121.0(5) . . . . ?
Cl6 C2S C2SA Cl5 -117.7(4) . . . . ?
Cl4 C2S C2SA Cl6 -121.3(5) . . . . ?
Cl5 C2S C2SA Cl6 117.7(4) . . . . ?
Cl5 C2S C2SA Cl4 -121.0(5) . . . . ?
Cl6 C2S C2SA Cl4 121.3(5) . . . . ?
Cl5 C2S Cl4 C2SA 75.5(14) . . . . ?
Cl6 C2S Cl4 C2SA -73.2(13) . . . . ?
C2SA C2S Cl4 O2W -61.0(11) . . . . ?
Cl5 C2S Cl4 O2W 14.5(16) . . . . ?
Cl6 C2S Cl4 O2W -134.2(8) . . . . ?
Cl5 C2SA Cl4 C2S -63.4(10) . . . . ?
Cl6 C2SA Cl4 C2S 65.3(10) . . . . ?
C2S C2SA Cl4 O2W 130.3(9) . . . . ?
Cl5 C2SA Cl4 O2W 67.0(9) . . . . ?
Cl6 C2SA Cl4 O2W -164.3(6) . . . . ?
C2SA C2S Cl5 O1W 60.7(10) . . . . ?
Cl4 C2S Cl5 O1W -18.2(15) . . . . ?
Cl6 C2S Cl5 O1W 132.0(9) . . . . ?
Cl4 C2S Cl5 C2SA -78.9(14) . . . . ?
Cl6 C2S Cl5 C2SA 71.3(12) . . . . ?
C2S C2SA Cl5 O1W -125.6(10) . . . . ?
Cl6 C2SA Cl5 O1W 164.9(8) . . . . ?
Cl4 C2SA Cl5 O1W -65.9(9) . . . . ?
Cl6 C2SA Cl5 C2S -69.4(10) . . . . ?
Cl4 C2SA Cl5 C2S 59.7(10) . . . . ?
Cl4 C2S Cl6 C2SA 77.7(14) . . . . ?
Cl5 C2S Cl6 C2SA -72.5(12) . . . . ?
Cl5 C2SA Cl6 C2S 68.0(10) . . . . ?
Cl4 C2SA Cl6 C2S -60.4(10) . . . . ?
C74A C73 C73A C72 13(6) . . . . ?
C74A C72 C73A C73 -7(3) . . . . ?
C75A C72 C73A C73 -123(3) . . . . ?
C65 C72 C73A C73 116(3) . . . . ?
C75 C72 C73A C73 -131(3) . . . . ?
C74 C72 C73A C73 -12(4) . . . . ?
C72 C74 C74A C73 -4(3) . . . . ?
C73 C72 C74A C74 -176(3) . . . . ?
C75A C72 C74A C74 -56(3) . . . . ?
C65 C72 C74A C74 68(3) . . . . ?
C75 C72 C74A C74 -72(3) . . . . ?
C73A C72 C74A C74 -173(3) . . . . ?
C75A C72 C74A C73 120.1(14) . . . . ?
C65 C72 C74A C73 -116.2(11) . . . . ?
C75 C72 C74A C73 104.0(13) . . . . ?
C74 C72 C74A C73 176(3) . . . . ?
C73A C72 C74A C73 2.8(13) . . . . ?
C73A C73 C74A C74 -10(10) . . . . ?
C72 C73 C74A C74 6(4) . . . . ?
C73A C73 C74A C72 -16(7) . . . . ?
C73 C72 C75A C75 -47(4) . . . . ?
C74A C72 C75A C75 -136(4) . . . . ?
C65 C72 C75A C75 97(4) . . . . ?
C74 C72 C75A C75 -159(4) . . . . ?
C73A C72 C75A C75 -24(4) . . . . ?
C40A C39 C39A C38 14(8) . . . . ?
C41 C38 C39A C39 -144(8) . . . . ?
C41A C38 C39A C39 -132(7) . . . . ?
C40A C38 C39A C39 -12(8) . . . . ?
C40 C38 C39A C39 -31(8) . . . . ?
C31 C38 C39A C39 106(7) . . . . ?
C38 C40 C40A C39 -21(3) . . . . ?
C39 C38 C40A C40 -153(4) . . . . ?
C41 C38 C40A C40 -43(5) . . . . ?
C41A C38 C40A C40 -34(4) . . . . ?
C31 C38 C40A C40 91(4) . . . . ?
C39A C38 C40A C40 -149(4) . . . . ?
C41 C38 C40A C39 111(4) . . . . ?
C41A C38 C40A C39 119(2) . . . . ?
C40 C38 C40A C39 153(4) . . . . ?
C31 C38 C40A C39 -116(2) . . . . ?
C39A C38 C40A C39 5(3) . . . . ?

_refine_diff_density_max         1.751
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.077



####################################################################### 
# 
# 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_wy075_0m
_database_code_depnum_ccdc_archive 'CCDC 1826980'
_audit_update_record             
;
2018-03-01 deposited with the CCDC.
2018-05-10 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT430_wy075_0m            
;
PROBLEM: Short Inter D...A Contact O4SA .. O4SA .. 2.41 Ang.
RESPONSE: This is part of a disordered methanol solvate
residing at 50% near an inversion center.
;
_vrf_PLAT097_wy075_0m            
;
PROBLEM: Large Reported Max. (Positive) Residual Density 1.11 eA-3
RESPONSE: Area of disordered solvate.  Could not model
residual peak effectively
;
_vrf_PLAT220_wy075_0m            
;
PROBLEM: Non-Solvent Resd 1 C Ueq(max)/Ueq(min) Range 6.1 Ratio
RESPONSE: Weak data on light atom structure.  
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C127.75 H123 O1.75'
_chemical_formula_weight         1686.25

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'

_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                   32.0480(19)
_cell_length_b                   25.4121(15)
_cell_length_c                   26.3829(15)
_cell_angle_alpha                90
_cell_angle_beta                 102.8650(11)
_cell_angle_gamma                90
_cell_volume                     20947(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9129
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      22.50

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.069
_exptl_crystal_F_000             7228
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.079
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.046
_exptl_absorpt_coefficient_mu    0.061
_shelx_estimated_absorpt_T_min   0.995
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6416
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            150691
_diffrn_reflns_av_unetI/netI     0.1010
_diffrn_reflns_av_R_equivalents  0.1760
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.387
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_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             18441
_reflns_number_gt                10401
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1375P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18441
_refine_ls_number_parameters     1262
_refine_ls_number_restraints     142
_refine_ls_R_factor_all          0.1598
_refine_ls_R_factor_gt           0.0833
_refine_ls_wR_factor_ref         0.2440
_refine_ls_wR_factor_gt          0.2135
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.94761(11) 0.60411(14) 0.81975(14) 0.0242(8) Uani 1 1 d . . . . .
C2 C 0.95264(12) 0.56669(15) 0.78314(15) 0.0280(9) Uani 1 1 d . . . . .
H2A H 0.9803 0.5523 0.7852 0.034 Uiso 1 1 calc R U . . .
C3 C 0.91943(11) 0.54927(14) 0.74380(14) 0.0240(8) Uani 1 1 d . . . . .
C4 C 0.92451(11) 0.50885(14) 0.70819(14) 0.0265(9) Uani 1 1 d . . . . .
H4A H 0.9521 0.4940 0.7109 0.032 Uiso 1 1 calc R U . . .
C5 C 0.89153(11) 0.49066(15) 0.67046(15) 0.0260(9) Uani 1 1 d . . . . .
C6 C 0.84962(11) 0.51415(14) 0.66305(14) 0.0217(8) Uani 1 1 d . . . . .
C7 C 0.81491(11) 0.50144(14) 0.62116(14) 0.0225(8) Uani 1 1 d . . . . .
C8 C 0.81917(11) 0.47853(14) 0.57348(14) 0.0240(8) Uani 1 1 d . . . . .
H8A H 0.8471 0.4725 0.5682 0.029 Uiso 1 1 calc R U . . .
C9 C 0.78524(11) 0.46495(14) 0.53528(14) 0.0239(8) Uani 1 1 d . . . . .
H9A H 0.7900 0.4520 0.5033 0.029 Uiso 1 1 calc R U . . .
C10 C 0.74235(11) 0.46960(13) 0.54202(14) 0.0219(8) Uani 1 1 d . . . . .
C11 C 0.70594(11) 0.45328(14) 0.50337(14) 0.0233(8) Uani 1 1 d . . . . .
C12 C 0.70734(11) 0.44436(14) 0.44984(14) 0.0238(8) Uani 1 1 d . . . . .
C13 C 0.67413(12) 0.42004(14) 0.41735(14) 0.0255(9) Uani 1 1 d . . . . .
H13A H 0.6772 0.4103 0.3836 0.031 Uiso 1 1 calc R U . . .
C14 C 0.63483(11) 0.40860(14) 0.43206(14) 0.0230(8) Uani 1 1 d . . . . .
C15 C 0.59902(11) 0.38978(14) 0.39665(14) 0.0256(9) Uani 1 1 d . . . . .
H15A H 0.6023 0.3791 0.3632 0.031 Uiso 1 1 calc R U . . .
C16 C 0.55891(12) 0.38595(15) 0.40790(14) 0.0268(9) Uani 1 1 d . . . . .
C17 C 0.55577(12) 0.39970(15) 0.45817(14) 0.0281(9) Uani 1 1 d . . . . .
H17A H 0.5289 0.3965 0.4674 0.034 Uiso 1 1 calc R U . . .
C18 C 0.59073(11) 0.41803(14) 0.49529(14) 0.0231(8) Uani 1 1 d . . . . .
C19 C 0.58789(11) 0.42889(14) 0.54748(13) 0.0227(8) Uani 1 1 d . . . . .
H19A H 0.5611 0.4242 0.5568 0.027 Uiso 1 1 calc R U . . .
C20 C 0.62191(11) 0.44568(13) 0.58449(14) 0.0206(8) Uani 1 1 d . . . . .
C21 C 0.66221(11) 0.45859(13) 0.57021(14) 0.0207(8) Uani 1 1 d . . . . .
C22 C 0.69583(11) 0.48738(13) 0.60281(13) 0.0204(8) Uani 1 1 d . . . . .
C23 C 0.69045(11) 0.51595(13) 0.64766(13) 0.0206(8) Uani 1 1 d . . . . .
H23A H 0.6634 0.5155 0.6568 0.025 Uiso 1 1 calc R U . . .
C24 C 0.72315(11) 0.54367(14) 0.67739(14) 0.0224(8) Uani 1 1 d . . . . .
H24A H 0.7176 0.5642 0.7052 0.027 Uiso 1 1 calc R U . . .
C25 C 0.76541(11) 0.54318(13) 0.66854(13) 0.0190(8) Uani 1 1 d . . . . .
C26 C 0.80065(11) 0.56998(14) 0.70069(14) 0.0224(8) Uani 1 1 d . . . . .
C27 C 0.79599(11) 0.61303(14) 0.73557(13) 0.0218(8) Uani 1 1 d . . . . .
C28 C 0.83027(11) 0.62916(14) 0.77234(14) 0.0237(8) Uani 1 1 d . . . . .
H28A H 0.8263 0.6560 0.7959 0.028 Uiso 1 1 calc R U . . .
C29 C 0.87190(11) 0.60764(14) 0.77714(14) 0.0232(8) Uani 1 1 d . . . . .
C30 C 0.90673(11) 0.62462(14) 0.81560(14) 0.0247(9) Uani 1 1 d . . . . .
H30A H 0.9024 0.6509 0.8395 0.030 Uiso 1 1 calc R U . . .
C31 C 0.87804(11) 0.56973(14) 0.74031(14) 0.0218(8) Uani 1 1 d . . . . .
C32 C 0.84248(11) 0.55210(13) 0.70051(14) 0.0218(8) Uani 1 1 d . . . . .
C33 C 0.77265(11) 0.51194(14) 0.62665(14) 0.0211(8) Uani 1 1 d . . . . .
C34 C 0.73658(11) 0.48973(13) 0.59013(14) 0.0218(8) Uani 1 1 d . . . . .
C35 C 0.66669(11) 0.44449(13) 0.51883(13) 0.0203(8) Uani 1 1 d . . . . .
C36 C 0.63125(11) 0.42303(14) 0.48253(14) 0.0222(8) Uani 1 1 d . . . . .
C37 C 0.98637(12) 0.62253(15) 0.86078(15) 0.0302(9) Uani 1 1 d . . . . .
C38 C 1.01797(13) 0.64965(17) 0.83291(17) 0.0413(11) Uani 1 1 d D . . . .
H38A H 1.0289 0.6238 0.8115 0.062 Uiso 1 1 calc R U . . .
H38B H 1.0419 0.6644 0.8588 0.062 Uiso 1 1 calc R U . . .
H38C H 1.0032 0.6780 0.8107 0.062 Uiso 1 1 calc R U . . .
C39 C 1.00809(15) 0.57567(17) 0.89131(17) 0.0481(12) Uani 1 1 d D . . . .
H39A H 1.0182 0.5514 0.8677 0.072 Uiso 1 1 calc R U . . .
H39B H 0.9876 0.5574 0.9078 0.072 Uiso 1 1 calc R U . . .
H39C H 1.0325 0.5878 0.9181 0.072 Uiso 1 1 calc R U . . .
C40 C 0.97414(13) 0.66161(16) 0.89886(15) 0.0368(10) Uani 1 1 d D . . . .
H40A H 0.9998 0.6719 0.9247 0.055 Uiso 1 1 calc R U . . .
H40B H 0.9535 0.6452 0.9164 0.055 Uiso 1 1 calc R U . . .
H40C H 0.9612 0.6929 0.8799 0.055 Uiso 1 1 calc R U . . .
C41 C 0.89859(11) 0.44235(15) 0.64116(14) 0.0258(9) Uani 1 1 d . . . . .
C42 C 0.87502(12) 0.39738(15) 0.64528(15) 0.0299(9) Uani 1 1 d . . . . .
H42A H 0.8562 0.3969 0.6685 0.036 Uiso 1 1 calc R U . . .
C43 C 0.87869(12) 0.35327(16) 0.61587(16) 0.0325(10) Uani 1 1 d . . . . .
H43A H 0.8624 0.3228 0.6194 0.039 Uiso 1 1 calc R U . . .
C44 C 0.90572(12) 0.35236(15) 0.58118(16) 0.0317(9) Uani 1 1 d . . . . .
C45 C 0.93063(12) 0.39641(16) 0.57979(17) 0.0375(11) Uani 1 1 d . . . . .
H45A H 0.9504 0.3963 0.5578 0.045 Uiso 1 1 calc R U . . .
C46 C 0.92780(12) 0.44064(16) 0.60930(16) 0.0354(10) Uani 1 1 d . . . . .
H46A H 0.9459 0.4700 0.6078 0.043 Uiso 1 1 calc R U . . .
C47 C 0.90502(12) 0.30636(16) 0.54301(17) 0.0440(12) Uani 1 1 d D . . . .
C51 C 0.73877(12) 0.47033(16) 0.42410(14) 0.0287(9) Uani 1 1 d . . . . .
C52 C 0.76285(13) 0.44355(17) 0.39513(16) 0.0389(11) Uani 1 1 d . . . . .
H52A H 0.7628 0.4062 0.3949 0.047 Uiso 1 1 calc R U . . .
C53 C 0.78708(16) 0.4708(2) 0.36648(19) 0.0594(15) Uani 1 1 d . . . . .
H53A H 0.8038 0.4514 0.3473 0.071 Uiso 1 1 calc R U . . .
C54 C 0.78790(17) 0.5258(2) 0.36469(19) 0.0615(16) Uani 1 1 d . . . . .
C55 C 0.76396(16) 0.55147(18) 0.39479(17) 0.0505(13) Uani 1 1 d . . . . .
H55A H 0.7639 0.5888 0.3952 0.061 Uiso 1 1 calc R U . . .
C56 C 0.74023(13) 0.52486(16) 0.42407(15) 0.0335(10) Uani 1 1 d . . . . .
H56A H 0.7246 0.5441 0.4446 0.040 Uiso 1 1 calc R U . . .
C57 C 0.81018(19) 0.5579(2) 0.3298(2) 0.079(2) Uani 1 1 d D . . . .
C61 C 0.51903(12) 0.36942(16) 0.36726(15) 0.0357(10) Uani 1 1 d D . . . .
C65 C 0.61738(11) 0.44483(14) 0.63892(14) 0.0219(8) Uani 1 1 d . . . . .
C66 C 0.64548(11) 0.41584(14) 0.67626(14) 0.0237(8) Uani 1 1 d . . . . .
H66A H 0.6684 0.3976 0.6667 0.028 Uiso 1 1 calc R U . . .
C67 C 0.64087(12) 0.41281(15) 0.72698(15) 0.0277(9) Uani 1 1 d . . . . .
H67A H 0.6603 0.3919 0.7513 0.033 Uiso 1 1 calc R U . . .
C68 C 0.60821(12) 0.43993(15) 0.74305(14) 0.0266(9) Uani 1 1 d . . . . .
C69 C 0.57977(12) 0.46841(15) 0.70556(14) 0.0300(9) Uani 1 1 d . . . . .
H69A H 0.5570 0.4870 0.7152 0.036 Uiso 1 1 calc R U . . .
C70 C 0.58389(12) 0.47032(15) 0.65416(15) 0.0283(9) Uani 1 1 d . . . . .
H70A H 0.5635 0.4893 0.6292 0.034 Uiso 1 1 calc R U . . .
C71 C 0.60343(13) 0.44014(17) 0.79950(15) 0.0351(10) Uani 1 1 d . . . . .
C72 C 0.55731(14) 0.42742(19) 0.80185(17) 0.0450(12) Uani 1 1 d . . . . .
H72A H 0.5382 0.4546 0.7832 0.068 Uiso 1 1 calc R U . . .
H72B H 0.5549 0.4264 0.8382 0.068 Uiso 1 1 calc R U . . .
H72C H 0.5493 0.3931 0.7856 0.068 Uiso 1 1 calc R U . . .
C73 C 0.63281(14) 0.40020(18) 0.83282(16) 0.0427(11) Uani 1 1 d . . . . .
H73A H 0.6281 0.4009 0.8683 0.064 Uiso 1 1 calc R U . . .
H73B H 0.6627 0.4091 0.8336 0.064 Uiso 1 1 calc R U . . .
H73C H 0.6265 0.3649 0.8180 0.064 Uiso 1 1 calc R U . . .
C74 C 0.61550(19) 0.49547(19) 0.82185(19) 0.0641(16) Uani 1 1 d . . . . .
H74A H 0.5976 0.5218 0.8000 0.096 Uiso 1 1 calc R U . . .
H74B H 0.6457 0.5024 0.8224 0.096 Uiso 1 1 calc R U . . .
H74C H 0.6109 0.4974 0.8573 0.096 Uiso 1 1 calc R U . . .
C75 C 0.75533(11) 0.64364(14) 0.72998(14) 0.0216(8) Uani 1 1 d . . . . .
C76 C 0.73644(11) 0.65019(15) 0.77251(14) 0.0263(9) Uani 1 1 d . . . . .
H76A H 0.7492 0.6345 0.8050 0.032 Uiso 1 1 calc R U . . .
C77 C 0.69959(12) 0.67913(15) 0.76752(15) 0.0299(9) Uani 1 1 d . . . . .
H77A H 0.6870 0.6824 0.7968 0.036 Uiso 1 1 calc R U . . .
C78 C 0.67987(11) 0.70391(15) 0.72117(15) 0.0273(9) Uani 1 1 d . . . . .
C79 C 0.69963(11) 0.69754(15) 0.67937(15) 0.0293(9) Uani 1 1 d . . . . .
H79A H 0.6873 0.7138 0.6471 0.035 Uiso 1 1 calc R U . . .
C80 C 0.73663(11) 0.66827(14) 0.68351(14) 0.0240(8) Uani 1 1 d . . . . .
H80A H 0.7493 0.6650 0.6544 0.029 Uiso 1 1 calc R U . . .
C81 C 0.63870(12) 0.73546(17) 0.71782(16) 0.0379(10) Uani 1 1 d . . . . .
C82 C 0.60531(13) 0.7002(2) 0.7347(2) 0.0573(14) Uani 1 1 d . . . . .
H82A H 0.5786 0.7198 0.7317 0.086 Uiso 1 1 calc R U . . .
H82B H 0.6160 0.6892 0.7709 0.086 Uiso 1 1 calc R U . . .
H82C H 0.6001 0.6690 0.7123 0.086 Uiso 1 1 calc R U . . .
C83 C 0.62005(14) 0.75565(18) 0.66329(17) 0.0467(12) Uani 1 1 d . . . . .
H83A H 0.5939 0.7757 0.6632 0.070 Uiso 1 1 calc R U . . .
H83B H 0.6132 0.7258 0.6393 0.070 Uiso 1 1 calc R U . . .
H83C H 0.6410 0.7785 0.6521 0.070 Uiso 1 1 calc R U . . .
C84 C 0.64843(15) 0.7826(2) 0.75427(19) 0.0590(15) Uani 1 1 d . . . . .
H84A H 0.6223 0.8033 0.7521 0.088 Uiso 1 1 calc R U . . .
H84B H 0.6704 0.8045 0.7441 0.088 Uiso 1 1 calc R U . . .
H84C H 0.6589 0.7702 0.7900 0.088 Uiso 1 1 calc R U . . .
C85 C 0.69470(11) 0.29388(13) 0.61531(14) 0.0201(8) Uani 1 1 d . . . . .
C86 C 0.70025(11) 0.28126(13) 0.66781(14) 0.0208(8) Uani 1 1 d . . . . .
H86A H 0.7283 0.2747 0.6877 0.025 Uiso 1 1 calc R U . . .
C87 C 0.66587(11) 0.27789(13) 0.69217(14) 0.0204(8) Uani 1 1 d . . . . .
C88 C 0.67167(10) 0.26313(14) 0.74500(13) 0.0210(8) Uani 1 1 d . . . . .
H88A H 0.6998 0.2557 0.7642 0.025 Uiso 1 1 calc R U . . .
C89 C 0.63841(10) 0.25915(14) 0.76958(14) 0.0218(8) Uani 1 1 d . . . . .
C90 C 0.59537(10) 0.27428(13) 0.74244(13) 0.0192(8) Uani 1 1 d . . . . .
C91 C 0.56038(10) 0.28018(13) 0.76718(13) 0.0181(8) Uani 1 1 d . . . . .
C92 C 0.56583(11) 0.28154(13) 0.82231(13) 0.0195(8) Uani 1 1 d . . . . .
H92A H 0.5940 0.2786 0.8433 0.023 Uiso 1 1 calc R U . . .
C93 C 0.53298(10) 0.28672(13) 0.84592(14) 0.0206(8) Uani 1 1 d . . . . .
H93A H 0.5389 0.2886 0.8828 0.025 Uiso 1 1 calc R U . . .
C94 C 0.51806(10) 0.28504(13) 0.73727(14) 0.0188(8) Uani 1 1 d . . . . .
C95 C 0.51047(10) 0.28957(13) 0.68219(13) 0.0182(8) Uani 1 1 d . . . . .
C96 C 0.54594(11) 0.29596(13) 0.65809(13) 0.0190(8) Uani 1 1 d . . . . .
C97 C 0.54132(10) 0.31047(13) 0.60377(13) 0.0180(8) Uani 1 1 d . . . . .
C98 C 0.57583(10) 0.30996(13) 0.58181(14) 0.0198(8) Uani 1 1 d . . . . .
H98A H 0.5716 0.3172 0.5457 0.024 Uiso 1 1 calc R U . . .
C99 C 0.61787(11) 0.29911(13) 0.61027(13) 0.0189(8) Uani 1 1 d . . . . .
C100 C 0.65324(11) 0.30243(13) 0.58728(14) 0.0211(8) Uani 1 1 d . . . . .
H10A H 0.6486 0.3108 0.5514 0.025 Uiso 1 1 calc R U . . .
C101 C 0.62366(11) 0.28721(13) 0.66334(14) 0.0194(8) Uani 1 1 d . . . . .
C102 C 0.58819(10) 0.28580(13) 0.68819(13) 0.0181(8) Uani 1 1 d . . . . .
C103 C 0.73404(11) 0.29974(15) 0.59117(14) 0.0247(9) Uani 1 1 d . . . . .
C104 C 0.72166(12) 0.30904(16) 0.53287(14) 0.0295(9) Uani 1 1 d . . . . .
H10B H 0.7047 0.2792 0.5160 0.044 Uiso 1 1 calc R U . . .
H10C H 0.7476 0.3125 0.5193 0.044 Uiso 1 1 calc R U . . .
H10D H 0.7047 0.3414 0.5257 0.044 Uiso 1 1 calc R U . . .
C105 C 0.75991(12) 0.34589(16) 0.61692(16) 0.0354(10) Uani 1 1 d . . . . .
H10E H 0.7851 0.3506 0.6020 0.053 Uiso 1 1 calc R U . . .
H10F H 0.7692 0.3393 0.6543 0.053 Uiso 1 1 calc R U . . .
H10G H 0.7423 0.3778 0.6111 0.053 Uiso 1 1 calc R U . . .
C106 C 0.76055(12) 0.24895(17) 0.60067(16) 0.0373(10) Uani 1 1 d . . . . .
H10H H 0.7425 0.2190 0.5863 0.056 Uiso 1 1 calc R U . . .
H10I H 0.7713 0.2439 0.6381 0.056 Uiso 1 1 calc R U . . .
H10J H 0.7847 0.2516 0.5837 0.056 Uiso 1 1 calc R U . . .
C107 C 0.64854(11) 0.23403(14) 0.82170(13) 0.0215(8) Uani 1 1 d . . . . .
C108 C 0.62911(11) 0.18780(14) 0.83091(14) 0.0238(8) Uani 1 1 d . . . . .
H10K H 0.6076 0.1730 0.8040 0.029 Uiso 1 1 calc R U . . .
C109 C 0.64009(12) 0.16242(15) 0.87807(15) 0.0287(9) Uani 1 1 d . . . . .
H10L H 0.6260 0.1305 0.8829 0.034 Uiso 1 1 calc R U . . .
C110 C 0.67143(12) 0.18234(16) 0.91899(15) 0.0300(9) Uani 1 1 d . . . . .
C111 C 0.69170(12) 0.22906(16) 0.90924(15) 0.0301(9) Uani 1 1 d . . . . .
H11A H 0.7134 0.2440 0.9359 0.036 Uiso 1 1 calc R U . . .
C112 C 0.68062(11) 0.25366(15) 0.86151(14) 0.0264(9) Uani 1 1 d . . . . .
H11B H 0.6953 0.2848 0.8557 0.032 Uiso 1 1 calc R U . . .
C113 C 0.68490(13) 0.15496(17) 0.97177(15) 0.0362(10) Uani 1 1 d . . . . .
C114 C 0.65644(18) 0.10734(19) 0.97625(18) 0.0593(14) Uani 1 1 d . . . . .
H11C H 0.6573 0.0824 0.9482 0.089 Uiso 1 1 calc R U . . .
H11D H 0.6269 0.1192 0.9736 0.089 Uiso 1 1 calc R U . . .
H11E H 0.6669 0.0901 1.0099 0.089 Uiso 1 1 calc R U . . .
C115 C 0.68214(18) 0.1926(2) 1.01490(17) 0.0606(14) Uani 1 1 d . . . . .
H11F H 0.6921 0.1750 1.0485 0.091 Uiso 1 1 calc R U . . .
H11G H 0.6524 0.2039 1.0113 0.091 Uiso 1 1 calc R U . . .
H11H H 0.7002 0.2233 1.0130 0.091 Uiso 1 1 calc R U . . .
C116 C 0.72978(17) 0.1335(3) 0.9766(2) 0.085(2) Uani 1 1 d . . . . .
H11I H 0.7301 0.1095 0.9477 0.127 Uiso 1 1 calc R U . . .
H11J H 0.7386 0.1145 1.0096 0.127 Uiso 1 1 calc R U . . .
H11K H 0.7496 0.1627 0.9758 0.127 Uiso 1 1 calc R U . . .
C117 C 0.50060(10) 0.32959(14) 0.57004(13) 0.0190(8) Uani 1 1 d . . . . .
C118 C 0.47955(11) 0.30006(15) 0.52767(13) 0.0245(9) Uani 1 1 d . . . . .
H11L H 0.4921 0.2684 0.5190 0.029 Uiso 1 1 calc R U . . .
C119 C 0.44050(11) 0.31641(15) 0.49791(14) 0.0241(8) Uani 1 1 d . . . . .
H11M H 0.4267 0.2954 0.4693 0.029 Uiso 1 1 calc R U . . .
C120 C 0.42099(11) 0.36256(15) 0.50861(14) 0.0242(9) Uani 1 1 d . . . . .
C121 C 0.44354(11) 0.39324(15) 0.54975(14) 0.0262(9) Uani 1 1 d . . . . .
H12A H 0.4318 0.4258 0.5574 0.031 Uiso 1 1 calc R U . . .
C122 C 0.48264(11) 0.37708(14) 0.57957(14) 0.0229(8) Uani 1 1 d . . . . .
H12B H 0.4974 0.3989 0.6070 0.028 Uiso 1 1 calc R U . . .
C123 C 0.37753(12) 0.37804(15) 0.47581(15) 0.0289(9) Uani 1 1 d . . . . .
C124 C 0.38274(14) 0.39433(19) 0.42181(16) 0.0437(11) Uani 1 1 d . . . . .
H12C H 0.3546 0.4020 0.3996 0.066 Uiso 1 1 calc R U . . .
H12D H 0.3962 0.3656 0.4065 0.066 Uiso 1 1 calc R U . . .
H12E H 0.4008 0.4258 0.4247 0.066 Uiso 1 1 calc R U . . .
C125 C 0.35741(13) 0.42395(17) 0.49988(16) 0.0389(11) Uani 1 1 d . . . . .
H12F H 0.3287 0.4311 0.4788 0.058 Uiso 1 1 calc R U . . .
H12G H 0.3753 0.4554 0.5009 0.058 Uiso 1 1 calc R U . . .
H12H H 0.3554 0.4146 0.5353 0.058 Uiso 1 1 calc R U . . .
C126 C 0.34668(13) 0.33107(18) 0.47141(18) 0.0460(12) Uani 1 1 d . . . . .
H12I H 0.3185 0.3413 0.4507 0.069 Uiso 1 1 calc R U . . .
H12J H 0.3439 0.3204 0.5062 0.069 Uiso 1 1 calc R U . . .
H12K H 0.3579 0.3016 0.4545 0.069 Uiso 1 1 calc R U . . .
C48 C 0.89000(14) 0.25536(16) 0.5633(2) 0.0496(13) Uani 1 1 d D . . A 2
H48A H 0.8614 0.2604 0.5699 0.074 Uiso 1 1 calc R U . A 2
H48B H 0.8890 0.2275 0.5374 0.074 Uiso 1 1 calc R U . A 2
H48C H 0.9099 0.2453 0.5957 0.074 Uiso 1 1 calc R U . A 2
C49 C 0.8748(2) 0.3212(2) 0.4919(2) 0.086(2) Uani 1 1 d D U . B 2
H49A H 0.8460 0.3269 0.4977 0.129 Uiso 1 1 calc R U . B 2
H49B H 0.8849 0.3535 0.4783 0.129 Uiso 1 1 calc R U . B 2
H49C H 0.8740 0.2926 0.4667 0.129 Uiso 1 1 calc R U . B 2
C50 C 0.94940(16) 0.2977(2) 0.5330(2) 0.078(2) Uani 1 1 d D U . C 2
H50A H 0.9595 0.3303 0.5199 0.117 Uiso 1 1 calc R U . C 2
H50B H 0.9691 0.2875 0.5655 0.117 Uiso 1 1 calc R U . C 2
H50C H 0.9482 0.2697 0.5072 0.117 Uiso 1 1 calc R U . C 2
C58 C 0.7987(9) 0.5426(11) 0.2722(5) 0.107(5) Uani 0.280(8) 1 d D U P D 2
H58A H 0.8144 0.5651 0.2528 0.160 Uiso 0.280(8) 1 calc R U P D 2
H58B H 0.8065 0.5057 0.2685 0.160 Uiso 0.280(8) 1 calc R U P D 2
H58C H 0.7679 0.5471 0.2586 0.160 Uiso 0.280(8) 1 calc R U P D 2
C59 C 0.8548(5) 0.5287(7) 0.3469(9) 0.092(4) Uani 0.280(8) 1 d D U P D 2
H59A H 0.8752 0.5438 0.3283 0.138 Uiso 0.280(8) 1 calc R U P D 2
H59B H 0.8658 0.5331 0.3844 0.138 Uiso 0.280(8) 1 calc R U P D 2
H59C H 0.8510 0.4912 0.3387 0.138 Uiso 0.280(8) 1 calc R U P D 2
C60 C 0.8285(11) 0.6119(7) 0.3500(13) 0.059(5) Uani 0.280(8) 1 d D U P D 2
H60A H 0.8419 0.6285 0.3241 0.088 Uiso 0.280(8) 1 calc R U P D 2
H60B H 0.8053 0.6344 0.3562 0.088 Uiso 0.280(8) 1 calc R U P D 2
H60C H 0.8499 0.6073 0.3826 0.088 Uiso 0.280(8) 1 calc R U P D 2
C62 C 0.4897(2) 0.4164(2) 0.3553(3) 0.063(2) Uani 0.776(6) 1 d D U P E 2
H62A H 0.4831 0.4295 0.3876 0.094 Uiso 0.776(6) 1 calc R U P E 2
H62B H 0.5037 0.4441 0.3395 0.094 Uiso 0.776(6) 1 calc R U P E 2
H62C H 0.4631 0.4059 0.3312 0.094 Uiso 0.776(6) 1 calc R U P E 2
C63 C 0.49581(18) 0.3254(2) 0.3901(2) 0.0448(16) Uani 0.776(6) 1 d D U P E 2
H63A H 0.5146 0.2947 0.3980 0.067 Uiso 0.776(6) 1 calc R U P E 2
H63B H 0.4883 0.3380 0.4221 0.067 Uiso 0.776(6) 1 calc R U P E 2
H63C H 0.4697 0.3156 0.3648 0.067 Uiso 0.776(6) 1 calc R U P E 2
C64 C 0.5295(2) 0.3485(3) 0.3181(2) 0.0544(19) Uani 0.776(6) 1 d D U P E 2
H64A H 0.5486 0.3180 0.3264 0.082 Uiso 0.776(6) 1 calc R U P E 2
H64B H 0.5031 0.3378 0.2938 0.082 Uiso 0.776(6) 1 calc R U P E 2
H64C H 0.5437 0.3760 0.3021 0.082 Uiso 0.776(6) 1 calc R U P E 2
C58A C 0.7760(3) 0.5842(5) 0.2865(3) 0.116(4) Uani 0.720(8) 1 d D U P D -2
H58D H 0.7579 0.6072 0.3023 0.174 Uiso 0.720(8) 1 calc R U P D -2
H58E H 0.7901 0.6050 0.2640 0.174 Uiso 0.720(8) 1 calc R U P D -2
H58F H 0.7582 0.5569 0.2659 0.174 Uiso 0.720(8) 1 calc R U P D -2
C59A C 0.8347(3) 0.5250(3) 0.3009(4) 0.088(3) Uani 0.720(8) 1 d D U P D -2
H59D H 0.8157 0.4987 0.2805 0.132 Uiso 0.720(8) 1 calc R U P D -2
H59E H 0.8470 0.5472 0.2775 0.132 Uiso 0.720(8) 1 calc R U P D -2
H59F H 0.8578 0.5071 0.3254 0.132 Uiso 0.720(8) 1 calc R U P D -2
C60A C 0.8389(4) 0.5982(3) 0.3612(4) 0.054(3) Uani 0.720(8) 1 d D U P D -2
H60D H 0.8223 0.6199 0.3803 0.081 Uiso 0.720(8) 1 calc R U P D -2
H60E H 0.8620 0.5804 0.3859 0.081 Uiso 0.720(8) 1 calc R U P D -2
H60F H 0.8512 0.6206 0.3380 0.081 Uiso 0.720(8) 1 calc R U P D -2
C62A C 0.4776(4) 0.3684(10) 0.3859(8) 0.062(4) Uani 0.224(6) 1 d D U P E -2
H62D H 0.4759 0.3998 0.4070 0.093 Uiso 0.224(6) 1 calc R U P E -2
H62E H 0.4533 0.3680 0.3558 0.093 Uiso 0.224(6) 1 calc R U P E -2
H62F H 0.4768 0.3368 0.4069 0.093 Uiso 0.224(6) 1 calc R U P E -2
C63A C 0.5259(7) 0.3233(6) 0.3342(8) 0.048(4) Uani 0.224(6) 1 d D U P E -2
H63D H 0.5533 0.3273 0.3241 0.073 Uiso 0.224(6) 1 calc R U P E -2
H63E H 0.5261 0.2907 0.3541 0.073 Uiso 0.224(6) 1 calc R U P E -2
H63F H 0.5027 0.3219 0.3030 0.073 Uiso 0.224(6) 1 calc R U P E -2
C64A C 0.5115(7) 0.4189(7) 0.3249(8) 0.052(4) Uiso 0.224(6) 1 d D U P E -2
H64D H 0.5066 0.4515 0.3425 0.079 Uiso 0.224(6) 1 calc R U P E -2
H64E H 0.5369 0.4228 0.3103 0.079 Uiso 0.224(6) 1 calc R U P E -2
H64F H 0.4865 0.4114 0.2968 0.079 Uiso 0.224(6) 1 calc R U P E -2
O1S O 1.0466(3) 0.3712(3) 0.6682(3) 0.083(2) Uani 0.5 1 d D . P . .
C1S C 1.0454(3) 0.4159(5) 0.6938(4) 0.076(4) Uani 0.5 1 d D . P . .
O2S O 0.04107(16) 0.3813(2) 0.5672(3) 0.0567(19) Uani 0.5 1 d . . P . .
C2S C 0.0615(2) 0.3409(3) 0.5460(3) 0.0291(18) Uani 0.5 1 d . . P . .
C3S C 1.0161(5) 0.3014(6) 0.7159(6) 0.026(3) Uiso 0.25 1 d . . P . .
O3S O 0.9726(4) 0.3064(5) 0.6901(5) 0.053(3) Uiso 0.25 1 d . . P . .
O4SA O 1.0204(3) 0.5327(4) 1.0283(4) 0.063(3) Uiso 0.324(2) 1 d D . P . .
C4S C 1.0539(3) 0.5126(3) 1.0209(3) 0.040(2) Uiso 0.5 1 d D . P . .
O4SB O 1.0903(5) 0.4902(7) 1.0389(7) 0.063(3) Uiso 0.176(2) 1 d 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
C1 C2 1.390(5) . ?
C1 C30 1.392(5) . ?
C1 C37 1.528(5) . ?
C2 C3 1.384(5) . ?
C2 H2A 0.9500 . ?
C3 C31 1.409(5) . ?
C3 C4 1.426(5) . ?
C4 C5 1.361(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.443(5) . ?
C5 C41 1.494(5) . ?
C6 C7 1.420(5) . ?
C6 C32 1.435(5) . ?
C7 C33 1.419(5) . ?
C7 C8 1.420(5) . ?
C8 C9 1.352(5) . ?
C8 H8A 0.9500 . ?
C9 C10 1.430(5) . ?
C9 H9A 0.9500 . ?
C10 C34 1.418(5) . ?
C10 C11 1.429(5) . ?
C11 C35 1.424(5) . ?
C11 C12 1.441(5) . ?
C12 C13 1.357(5) . ?
C12 C51 1.488(5) . ?
C13 C14 1.428(5) . ?
C13 H13A 0.9500 . ?
C14 C15 1.393(5) . ?
C14 C36 1.410(5) . ?
C15 C16 1.386(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.396(5) . ?
C16 C61 1.533(5) . ?
C17 C18 1.394(5) . ?
C17 H17A 0.9500 . ?
C18 C36 1.418(5) . ?
C18 C19 1.427(5) . ?
C19 C20 1.360(5) . ?
C19 H19A 0.9500 . ?
C20 C21 1.461(5) . ?
C20 C65 1.475(5) . ?
C21 C22 1.422(5) . ?
C21 C35 1.440(5) . ?
C22 C34 1.420(5) . ?
C22 C23 1.431(5) . ?
C23 C24 1.358(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.425(5) . ?
C24 H24A 0.9500 . ?
C25 C33 1.421(5) . ?
C25 C26 1.425(5) . ?
C26 C32 1.417(5) . ?
C26 C27 1.459(5) . ?
C27 C28 1.357(5) . ?
C27 C75 1.496(5) . ?
C28 C29 1.421(5) . ?
C28 H28A 0.9500 . ?
C29 C30 1.399(5) . ?
C29 C31 1.413(5) . ?
C30 H30A 0.9500 . ?
C31 C32 1.438(5) . ?
C33 C34 1.445(5) . ?
C35 C36 1.422(5) . ?
C37 C39 1.517(5) . ?
C37 C40 1.525(5) . ?
C37 C38 1.540(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.388(5) . ?
C41 C46 1.391(5) . ?
C42 C43 1.383(5) . ?
C42 H42A 0.9500 . ?
C43 C44 1.393(5) . ?
C43 H43A 0.9500 . ?
C44 C45 1.380(5) . ?
C44 C47 1.540(5) . ?
C45 C46 1.382(5) . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
C47 C50 1.520(5) . ?
C47 C48 1.521(5) . ?
C47 C49 1.523(5) . ?
C51 C52 1.381(5) . ?
C51 C56 1.386(5) . ?
C52 C53 1.384(6) . ?
C52 H52A 0.9500 . ?
C53 C54 1.398(7) . ?
C53 H53A 0.9500 . ?
C54 C55 1.385(6) . ?
C54 C57 1.523(6) . ?
C55 C56 1.376(5) . ?
C55 H55A 0.9500 . ?
C56 H56A 0.9500 . ?
C57 C59A 1.471(7) . ?
C57 C60A 1.498(7) . ?
C57 C58 1.530(12) . ?
C57 C58A 1.547(7) . ?
C57 C60 1.542(12) . ?
C57 C59 1.585(12) . ?
C61 C63A 1.504(9) . ?
C61 C62 1.508(6) . ?
C61 C64 1.509(7) . ?
C61 C62A 1.515(9) . ?
C61 C63 1.539(5) . ?
C61 C64A 1.664(19) . ?
C65 C66 1.389(5) . ?
C65 C70 1.388(5) . ?
C66 C67 1.381(5) . ?
C66 H66A 0.9500 . ?
C67 C68 1.396(5) . ?
C67 H67A 0.9500 . ?
C68 C69 1.390(5) . ?
C68 C71 1.531(5) . ?
C69 C70 1.392(5) . ?
C69 H69A 0.9500 . ?
C70 H70A 0.9500 . ?
C71 C73 1.524(6) . ?
C71 C72 1.528(6) . ?
C71 C74 1.540(6) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C80 1.388(5) . ?
C75 C76 1.398(5) . ?
C76 C77 1.372(5) . ?
C76 H76A 0.9500 . ?
C77 C78 1.395(5) . ?
C77 H77A 0.9500 . ?
C78 C79 1.398(5) . ?
C78 C81 1.530(5) . ?
C79 C80 1.383(5) . ?
C79 H79A 0.9500 . ?
C80 H80A 0.9500 . ?
C81 C83 1.519(6) . ?
C81 C84 1.524(6) . ?
C81 C82 1.536(6) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C100 1.386(5) . ?
C85 C86 1.394(5) . ?
C85 C103 1.541(4) . ?
C86 C87 1.396(4) . ?
C86 H86A 0.9500 . ?
C87 C88 1.415(5) . ?
C87 C101 1.416(5) . ?
C88 C89 1.369(4) . ?
C88 H88A 0.9500 . ?
C89 C90 1.457(5) . ?
C89 C107 1.485(5) . ?
C90 C91 1.425(4) . ?
C90 C102 1.429(5) . ?
C91 C94 1.414(5) . ?
C91 C92 1.426(5) . ?
C92 C93 1.344(5) . ?
C92 H92A 0.9500 . ?
C93 C95 1.426(5) 2_656 ?
C93 H93A 0.9500 . ?
C94 C95 1.424(5) . ?
C94 C94 1.463(6) 2_656 ?
C95 C93 1.426(5) 2_656 ?
C95 C96 1.430(4) . ?
C96 C102 1.432(5) . ?
C96 C97 1.455(5) . ?
C97 C98 1.358(4) . ?
C97 C117 1.488(5) . ?
C98 C99 1.416(5) . ?
C98 H98A 0.9500 . ?
C99 C100 1.402(4) . ?
C99 C101 1.404(5) . ?
C100 H10A 0.9500 . ?
C101 C102 1.434(4) . ?
C103 C105 1.508(5) . ?
C103 C104 1.519(5) . ?
C103 C106 1.535(5) . ?
C104 H10B 0.9800 . ?
C104 H10C 0.9800 . ?
C104 H10D 0.9800 . ?
C105 H10E 0.9800 . ?
C105 H10F 0.9800 . ?
C105 H10G 0.9800 . ?
C106 H10H 0.9800 . ?
C106 H10I 0.9800 . ?
C106 H10J 0.9800 . ?
C107 C108 1.377(5) . ?
C107 C112 1.388(5) . ?
C108 C109 1.376(5) . ?
C108 H10K 0.9500 . ?
C109 C110 1.396(5) . ?
C109 H10L 0.9500 . ?
C110 C111 1.404(5) . ?
C110 C113 1.530(5) . ?
C111 C112 1.380(5) . ?
C111 H11A 0.9500 . ?
C112 H11B 0.9500 . ?
C113 C115 1.504(6) . ?
C113 C116 1.517(6) . ?
C113 C114 1.536(6) . ?
C114 H11C 0.9800 . ?
C114 H11D 0.9800 . ?
C114 H11E 0.9800 . ?
C115 H11F 0.9800 . ?
C115 H11G 0.9800 . ?
C115 H11H 0.9800 . ?
C116 H11I 0.9800 . ?
C116 H11J 0.9800 . ?
C116 H11K 0.9800 . ?
C117 C122 1.384(5) . ?
C117 C118 1.390(5) . ?
C118 C119 1.385(5) . ?
C118 H11L 0.9500 . ?
C119 C120 1.387(5) . ?
C119 H11M 0.9500 . ?
C120 C121 1.400(5) . ?
C120 C123 1.519(5) . ?
C121 C122 1.385(5) . ?
C121 H12A 0.9500 . ?
C122 H12B 0.9500 . ?
C123 C124 1.528(5) . ?
C123 C125 1.537(5) . ?
C123 C126 1.538(6) . ?
C124 H12C 0.9800 . ?
C124 H12D 0.9800 . ?
C124 H12E 0.9800 . ?
C125 H12F 0.9800 . ?
C125 H12G 0.9800 . ?
C125 H12H 0.9800 . ?
C126 H12I 0.9800 . ?
C126 H12J 0.9800 . ?
C126 H12K 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C58 C59A 1.31(3) . ?
C58 C58A 1.38(3) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C59A 1.245(19) . ?
C59 C60A 1.90(2) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C60A 0.53(3) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C62 C64A 1.18(2) . ?
C62 C62A 1.56(2) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C62A 1.23(2) . ?
C63 C63A 1.933(19) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C63A 0.79(2) . ?
C64 C64A 1.90(2) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C58A H58D 0.9800 . ?
C58A H58E 0.9800 . ?
C58A H58F 0.9800 . ?
C59A H59D 0.9800 . ?
C59A H59E 0.9800 . ?
C59A H59F 0.9800 . ?
C60A H60D 0.9800 . ?
C60A H60E 0.9800 . ?
C60A H60F 0.9800 . ?
C62A H62D 0.9800 . ?
C62A H62E 0.9800 . ?
C62A H62F 0.9800 . ?
C63A H63D 0.9800 . ?
C63A H63E 0.9800 . ?
C63A H63F 0.9800 . ?
C64A H64D 0.9800 . ?
C64A H64E 0.9800 . ?
C64A H64F 0.9800 . ?
O1S C1S 1.325(10) . ?
O2S C2S 1.398(9) . ?
C3S O3S 1.412(18) . ?
O4SA C4S 1.246(10) . ?
C4S O4SB 1.291(14) . ?

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
C2 C1 C30 117.0(3) . . ?
C2 C1 C37 120.0(3) . . ?
C30 C1 C37 122.9(3) . . ?
C3 C2 C1 123.5(3) . . ?
C3 C2 H2A 118.3 . . ?
C1 C2 H2A 118.3 . . ?
C2 C3 C31 119.1(3) . . ?
C2 C3 C4 122.9(3) . . ?
C31 C3 C4 117.8(3) . . ?
C5 C4 C3 122.9(3) . . ?
C5 C4 H4A 118.6 . . ?
C3 C4 H4A 118.6 . . ?
C4 C5 C6 120.4(3) . . ?
C4 C5 C41 118.3(3) . . ?
C6 C5 C41 120.9(3) . . ?
C7 C6 C32 118.1(3) . . ?
C7 C6 C5 123.8(3) . . ?
C32 C6 C5 118.1(3) . . ?
C33 C7 C8 116.7(3) . . ?
C33 C7 C6 118.5(3) . . ?
C8 C7 C6 124.7(3) . . ?
C9 C8 C7 123.0(3) . . ?
C9 C8 H8A 118.5 . . ?
C7 C8 H8A 118.5 . . ?
C8 C9 C10 121.5(3) . . ?
C8 C9 H9A 119.3 . . ?
C10 C9 H9A 119.3 . . ?
C34 C10 C11 119.6(3) . . ?
C34 C10 C9 117.5(3) . . ?
C11 C10 C9 122.8(3) . . ?
C35 C11 C10 118.3(3) . . ?
C35 C11 C12 118.6(3) . . ?
C10 C11 C12 123.1(3) . . ?
C13 C12 C11 120.0(3) . . ?
C13 C12 C51 115.4(3) . . ?
C11 C12 C51 123.3(3) . . ?
C12 C13 C14 122.4(3) . . ?
C12 C13 H13A 118.8 . . ?
C14 C13 H13A 118.8 . . ?
C15 C14 C36 119.6(3) . . ?
C15 C14 C13 122.2(3) . . ?
C36 C14 C13 117.8(3) . . ?
C16 C15 C14 123.1(3) . . ?
C16 C15 H15A 118.5 . . ?
C14 C15 H15A 118.5 . . ?
C15 C16 C17 116.9(3) . . ?
C15 C16 C61 122.6(3) . . ?
C17 C16 C61 120.5(3) . . ?
C18 C17 C16 122.3(3) . . ?
C18 C17 H17A 118.8 . . ?
C16 C17 H17A 118.8 . . ?
C17 C18 C36 119.9(3) . . ?
C17 C18 C19 121.9(3) . . ?
C36 C18 C19 118.1(3) . . ?
C20 C19 C18 122.7(3) . . ?
C20 C19 H19A 118.7 . . ?
C18 C19 H19A 118.7 . . ?
C19 C20 C21 119.9(3) . . ?
C19 C20 C65 117.2(3) . . ?
C21 C20 C65 122.6(3) . . ?
C22 C21 C35 118.5(3) . . ?
C22 C21 C20 123.6(3) . . ?
C35 C21 C20 117.8(3) . . ?
C34 C22 C21 119.5(3) . . ?
C34 C22 C23 117.4(3) . . ?
C21 C22 C23 123.1(3) . . ?
C24 C23 C22 121.4(3) . . ?
C24 C23 H23A 119.3 . . ?
C22 C23 H23A 119.3 . . ?
C23 C24 C25 122.7(3) . . ?
C23 C24 H24A 118.6 . . ?
C25 C24 H24A 118.6 . . ?
C33 C25 C24 117.3(3) . . ?
C33 C25 C26 119.0(3) . . ?
C24 C25 C26 123.7(3) . . ?
C32 C26 C25 118.0(3) . . ?
C32 C26 C27 118.2(3) . . ?
C25 C26 C27 123.7(3) . . ?
C28 C27 C26 119.8(3) . . ?
C28 C27 C75 117.5(3) . . ?
C26 C27 C75 122.5(3) . . ?
C27 C28 C29 122.8(3) . . ?
C27 C28 H28A 118.6 . . ?
C29 C28 H28A 118.6 . . ?
C30 C29 C31 119.9(3) . . ?
C30 C29 C28 121.8(3) . . ?
C31 C29 C28 118.2(3) . . ?
C1 C30 C29 121.8(3) . . ?
C1 C30 H30A 119.1 . . ?
C29 C30 H30A 119.1 . . ?
C3 C31 C29 118.7(3) . . ?
C3 C31 C32 120.9(3) . . ?
C29 C31 C32 120.4(3) . . ?
C26 C32 C6 120.9(3) . . ?
C26 C32 C31 119.6(3) . . ?
C6 C32 C31 119.4(3) . . ?
C7 C33 C25 120.6(3) . . ?
C7 C33 C34 119.9(3) . . ?
C25 C33 C34 119.5(3) . . ?
C10 C34 C22 120.4(3) . . ?
C10 C34 C33 119.6(3) . . ?
C22 C34 C33 120.0(3) . . ?
C36 C35 C11 119.4(3) . . ?
C36 C35 C21 119.8(3) . . ?
C11 C35 C21 120.7(3) . . ?
C14 C36 C18 118.2(3) . . ?
C14 C36 C35 121.0(3) . . ?
C18 C36 C35 120.7(3) . . ?
C39 C37 C40 108.4(3) . . ?
C39 C37 C1 109.9(3) . . ?
C40 C37 C1 112.2(3) . . ?
C39 C37 C38 109.4(3) . . ?
C40 C37 C38 108.4(3) . . ?
C1 C37 C38 108.4(3) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C46 118.2(3) . . ?
C42 C41 C5 119.2(3) . . ?
C46 C41 C5 122.5(3) . . ?
C43 C42 C41 120.5(3) . . ?
C43 C42 H42A 119.7 . . ?
C41 C42 H42A 119.7 . . ?
C42 C43 C44 121.7(4) . . ?
C42 C43 H43A 119.2 . . ?
C44 C43 H43A 119.2 . . ?
C45 C44 C43 116.9(4) . . ?
C45 C44 C47 121.5(3) . . ?
C43 C44 C47 121.4(3) . . ?
C44 C45 C46 122.3(4) . . ?
C44 C45 H45A 118.9 . . ?
C46 C45 H45A 118.9 . . ?
C45 C46 C41 120.2(4) . . ?
C45 C46 H46A 119.9 . . ?
C41 C46 H46A 119.9 . . ?
C50 C47 C48 108.6(4) . . ?
C50 C47 C49 108.5(4) . . ?
C48 C47 C49 109.5(4) . . ?
C50 C47 C44 110.2(3) . . ?
C48 C47 C44 112.1(3) . . ?
C49 C47 C44 107.8(4) . . ?
C52 C51 C56 118.0(3) . . ?
C52 C51 C12 123.5(4) . . ?
C56 C51 C12 118.0(3) . . ?
C51 C52 C53 120.5(4) . . ?
C51 C52 H52A 119.8 . . ?
C53 C52 H52A 119.8 . . ?
C52 C53 C54 122.4(4) . . ?
C52 C53 H53A 118.8 . . ?
C54 C53 H53A 118.8 . . ?
C55 C54 C53 115.8(4) . . ?
C55 C54 C57 119.2(5) . . ?
C53 C54 C57 124.8(4) . . ?
C56 C55 C54 122.4(4) . . ?
C56 C55 H55A 118.8 . . ?
C54 C55 H55A 118.8 . . ?
C55 C56 C51 121.0(4) . . ?
C55 C56 H56A 119.5 . . ?
C51 C56 H56A 119.5 . . ?
C59A C57 C60A 110.0(7) . . ?
C59A C57 C54 112.6(5) . . ?
C60A C57 C54 110.2(7) . . ?
C59A C57 C58 51.6(11) . . ?
C60A C57 C58 134.8(11) . . ?
C54 C57 C58 115.0(9) . . ?
C59A C57 C58A 103.7(6) . . ?
C60A C57 C58A 111.1(7) . . ?
C54 C57 C58A 109.1(5) . . ?
C58 C57 C58A 53.4(12) . . ?
C59A C57 C60 118.7(17) . . ?
C60A C57 C60 19.9(12) . . ?
C54 C57 C60 117.5(16) . . ?
C58 C57 C60 124.0(16) . . ?
C58A C57 C60 91.3(12) . . ?
C59A C57 C59 47.9(8) . . ?
C60A C57 C59 76.0(9) . . ?
C54 C57 C59 95.2(9) . . ?
C58 C57 C59 99.6(13) . . ?
C58A C57 C59 149.2(9) . . ?
C60 C57 C59 93.9(13) . . ?
C63A C61 C62 131.3(10) . . ?
C63A C61 C64 30.4(8) . . ?
C62 C61 C64 110.4(5) . . ?
C63A C61 C62A 115.2(11) . . ?
C62 C61 C62A 62.0(9) . . ?
C64 C61 C62A 130.8(9) . . ?
C63A C61 C16 114.3(9) . . ?
C62 C61 C16 108.3(4) . . ?
C64 C61 C16 112.8(4) . . ?
C62A C61 C16 115.6(9) . . ?
C63A C61 C63 78.9(9) . . ?
C62 C61 C63 108.8(4) . . ?
C64 C61 C63 107.5(4) . . ?
C62A C61 C63 47.6(9) . . ?
C16 C61 C63 109.0(3) . . ?
C63A C61 C64A 102.5(11) . . ?
C62 C61 C64A 43.3(7) . . ?
C64 C61 C64A 73.4(8) . . ?
C62A C61 C64A 103.0(11) . . ?
C16 C61 C64A 103.7(8) . . ?
C63 C61 C64A 143.3(8) . . ?
C66 C65 C70 117.6(3) . . ?
C66 C65 C20 120.6(3) . . ?
C70 C65 C20 121.7(3) . . ?
C67 C66 C65 121.6(3) . . ?
C67 C66 H66A 119.2 . . ?
C65 C66 H66A 119.2 . . ?
C66 C67 C68 121.1(4) . . ?
C66 C67 H67A 119.5 . . ?
C68 C67 H67A 119.5 . . ?
C69 C68 C67 117.3(3) . . ?
C69 C68 C71 119.9(3) . . ?
C67 C68 C71 122.8(4) . . ?
C68 C69 C70 121.5(3) . . ?
C68 C69 H69A 119.3 . . ?
C70 C69 H69A 119.3 . . ?
C65 C70 C69 120.9(4) . . ?
C65 C70 H70A 119.6 . . ?
C69 C70 H70A 119.6 . . ?
C73 C71 C72 108.3(3) . . ?
C73 C71 C68 112.1(3) . . ?
C72 C71 C68 110.2(3) . . ?
C73 C71 C74 108.5(4) . . ?
C72 C71 C74 109.9(4) . . ?
C68 C71 C74 107.8(3) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C80 C75 C76 118.4(3) . . ?
C80 C75 C27 121.1(3) . . ?
C76 C75 C27 120.4(3) . . ?
C77 C76 C75 120.3(3) . . ?
C77 C76 H76A 119.9 . . ?
C75 C76 H76A 119.9 . . ?
C76 C77 C78 122.5(3) . . ?
C76 C77 H77A 118.7 . . ?
C78 C77 H77A 118.7 . . ?
C79 C78 C77 116.3(3) . . ?
C79 C78 C81 123.5(3) . . ?
C77 C78 C81 120.3(3) . . ?
C80 C79 C78 122.1(4) . . ?
C80 C79 H79A 119.0 . . ?
C78 C79 H79A 119.0 . . ?
C79 C80 C75 120.4(3) . . ?
C79 C80 H80A 119.8 . . ?
C75 C80 H80A 119.8 . . ?
C83 C81 C84 108.3(4) . . ?
C83 C81 C82 108.6(4) . . ?
C84 C81 C82 109.4(4) . . ?
C83 C81 C78 112.6(3) . . ?
C84 C81 C78 108.8(3) . . ?
C82 C81 C78 109.0(4) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C100 C85 C86 117.5(3) . . ?
C100 C85 C103 122.7(3) . . ?
C86 C85 C103 119.8(3) . . ?
C85 C86 C87 122.2(3) . . ?
C85 C86 H86A 118.9 . . ?
C87 C86 H86A 118.9 . . ?
C86 C87 C88 121.7(3) . . ?
C86 C87 C101 120.0(3) . . ?
C88 C87 C101 118.3(3) . . ?
C89 C88 C87 122.7(3) . . ?
C89 C88 H88A 118.6 . . ?
C87 C88 H88A 118.6 . . ?
C88 C89 C90 120.0(3) . . ?
C88 C89 C107 115.9(3) . . ?
C90 C89 C107 123.8(3) . . ?
C91 C90 C102 118.0(3) . . ?
C91 C90 C89 123.9(3) . . ?
C102 C90 C89 118.0(3) . . ?
C94 C91 C90 120.5(3) . . ?
C94 C91 C92 116.8(3) . . ?
C90 C91 C92 122.6(3) . . ?
C93 C92 C91 123.0(3) . . ?
C93 C92 H92A 118.5 . . ?
C91 C92 H92A 118.5 . . ?
C92 C93 C95 122.6(3) . 2_656 ?
C92 C93 H93A 118.7 . . ?
C95 C93 H93A 118.7 2_656 . ?
C91 C94 C95 120.1(3) . . ?
C91 C94 C94 120.2(4) . 2_656 ?
C95 C94 C94 119.7(4) . 2_656 ?
C94 C95 C93 116.9(3) . 2_656 ?
C94 C95 C96 119.4(3) . . ?
C93 C95 C96 123.7(3) 2_656 . ?
C95 C96 C102 118.7(3) . . ?
C95 C96 C97 123.4(3) . . ?
C102 C96 C97 117.9(3) . . ?
C98 C97 C96 120.3(3) . . ?
C98 C97 C117 115.9(3) . . ?
C96 C97 C117 123.7(3) . . ?
C97 C98 C99 123.0(3) . . ?
C97 C98 H98A 118.5 . . ?
C99 C98 H98A 118.5 . . ?
C100 C99 C101 120.3(3) . . ?
C100 C99 C98 121.6(3) . . ?
C101 C99 C98 118.0(3) . . ?
C85 C100 C99 122.1(3) . . ?
C85 C100 H10A 119.0 . . ?
C99 C100 H10A 119.0 . . ?
C99 C101 C87 118.0(3) . . ?
C99 C101 C102 121.3(3) . . ?
C87 C101 C102 120.7(3) . . ?
C90 C102 C96 120.9(3) . . ?
C90 C102 C101 119.7(3) . . ?
C96 C102 C101 119.3(3) . . ?
C105 C103 C104 109.2(3) . . ?
C105 C103 C106 110.6(3) . . ?
C104 C103 C106 107.9(3) . . ?
C105 C103 C85 107.9(3) . . ?
C104 C103 C85 112.4(3) . . ?
C106 C103 C85 109.0(3) . . ?
C103 C104 H10B 109.5 . . ?
C103 C104 H10C 109.5 . . ?
H10B C104 H10C 109.5 . . ?
C103 C104 H10D 109.5 . . ?
H10B C104 H10D 109.5 . . ?
H10C C104 H10D 109.5 . . ?
C103 C105 H10E 109.5 . . ?
C103 C105 H10F 109.5 . . ?
H10E C105 H10F 109.5 . . ?
C103 C105 H10G 109.5 . . ?
H10E C105 H10G 109.5 . . ?
H10F C105 H10G 109.5 . . ?
C103 C106 H10H 109.5 . . ?
C103 C106 H10I 109.5 . . ?
H10H C106 H10I 109.5 . . ?
C103 C106 H10J 109.5 . . ?
H10H C106 H10J 109.5 . . ?
H10I C106 H10J 109.5 . . ?
C108 C107 C112 117.4(3) . . ?
C108 C107 C89 121.1(3) . . ?
C112 C107 C89 121.2(3) . . ?
C109 C108 C107 121.7(4) . . ?
C109 C108 H10K 119.2 . . ?
C107 C108 H10K 119.2 . . ?
C108 C109 C110 121.7(4) . . ?
C108 C109 H10L 119.2 . . ?
C110 C109 H10L 119.2 . . ?
C109 C110 C111 116.6(3) . . ?
C109 C110 C113 123.2(4) . . ?
C111 C110 C113 120.2(4) . . ?
C112 C111 C110 121.0(4) . . ?
C112 C111 H11A 119.5 . . ?
C110 C111 H11A 119.5 . . ?
C111 C112 C107 121.6(4) . . ?
C111 C112 H11B 119.2 . . ?
C107 C112 H11B 119.2 . . ?
C115 C113 C116 112.2(4) . . ?
C115 C113 C110 110.3(3) . . ?
C116 C113 C110 108.1(3) . . ?
C115 C113 C114 107.9(4) . . ?
C116 C113 C114 106.2(4) . . ?
C110 C113 C114 112.1(4) . . ?
C113 C114 H11C 109.5 . . ?
C113 C114 H11D 109.5 . . ?
H11C C114 H11D 109.5 . . ?
C113 C114 H11E 109.5 . . ?
H11C C114 H11E 109.5 . . ?
H11D C114 H11E 109.5 . . ?
C113 C115 H11F 109.5 . . ?
C113 C115 H11G 109.5 . . ?
H11F C115 H11G 109.5 . . ?
C113 C115 H11H 109.5 . . ?
H11F C115 H11H 109.5 . . ?
H11G C115 H11H 109.5 . . ?
C113 C116 H11I 109.5 . . ?
C113 C116 H11J 109.5 . . ?
H11I C116 H11J 109.5 . . ?
C113 C116 H11K 109.5 . . ?
H11I C116 H11K 109.5 . . ?
H11J C116 H11K 109.5 . . ?
C122 C117 C118 118.0(3) . . ?
C122 C117 C97 121.4(3) . . ?
C118 C117 C97 120.6(3) . . ?
C119 C118 C117 120.6(3) . . ?
C119 C118 H11L 119.7 . . ?
C117 C118 H11L 119.7 . . ?
C118 C119 C120 122.0(3) . . ?
C118 C119 H11M 119.0 . . ?
C120 C119 H11M 119.0 . . ?
C119 C120 C121 116.8(3) . . ?
C119 C120 C123 120.0(3) . . ?
C121 C120 C123 123.2(3) . . ?
C122 C121 C120 121.4(3) . . ?
C122 C121 H12A 119.3 . . ?
C120 C121 H12A 119.3 . . ?
C117 C122 C121 121.0(3) . . ?
C117 C122 H12B 119.5 . . ?
C121 C122 H12B 119.5 . . ?
C120 C123 C124 108.9(3) . . ?
C120 C123 C125 112.2(3) . . ?
C124 C123 C125 108.8(3) . . ?
C120 C123 C126 109.5(3) . . ?
C124 C123 C126 110.0(4) . . ?
C125 C123 C126 107.4(3) . . ?
C123 C124 H12C 109.5 . . ?
C123 C124 H12D 109.5 . . ?
H12C C124 H12D 109.5 . . ?
C123 C124 H12E 109.5 . . ?
H12C C124 H12E 109.5 . . ?
H12D C124 H12E 109.5 . . ?
C123 C125 H12F 109.5 . . ?
C123 C125 H12G 109.5 . . ?
H12F C125 H12G 109.5 . . ?
C123 C125 H12H 109.5 . . ?
H12F C125 H12H 109.5 . . ?
H12G C125 H12H 109.5 . . ?
C123 C126 H12I 109.5 . . ?
C123 C126 H12J 109.5 . . ?
H12I C126 H12J 109.5 . . ?
C123 C126 H12K 109.5 . . ?
H12I C126 H12K 109.5 . . ?
H12J C126 H12K 109.5 . . ?
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 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C59A C58 C58A 123.6(11) . . ?
C59A C58 C57 61.8(7) . . ?
C58A C58 C57 63.9(9) . . ?
C59A C58 H58A 90.8 . . ?
C58A C58 H58A 93.4 . . ?
C57 C58 H58A 109.5 . . ?
C59A C58 H58B 61.3 . . ?
C58A C58 H58B 156.9 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C59A C58 H58C 159.7 . . ?
C58A C58 H58C 57.4 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C59A C59 C57 61.2(7) . . ?
C59A C59 C60A 99.3(10) . . ?
C57 C59 C60A 50.0(6) . . ?
C59A C59 H59A 78.4 . . ?
C57 C59 H59A 109.5 . . ?
C60A C59 H59A 88.5 . . ?
C59A C59 H59B 170.0 . . ?
C57 C59 H59B 109.5 . . ?
C60A C59 H59B 75.3 . . ?
H59A C59 H59B 109.5 . . ?
C59A C59 H59C 72.4 . . ?
C57 C59 H59C 109.5 . . ?
C60A C59 H59C 157.6 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C60A C60 C57 75.4(17) . . ?
C60A C60 H60A 110.8 . . ?
C57 C60 H60A 109.5 . . ?
C60A C60 H60B 134.7 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C60A C60 H60C 36.3 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C64A C62 C61 75.4(10) . . ?
C64A C62 C62A 130.5(12) . . ?
C61 C62 C62A 59.2(5) . . ?
C64A C62 H62A 148.0 . . ?
C61 C62 H62A 109.5 . . ?
C62A C62 H62A 72.0 . . ?
C64A C62 H62B 43.1 . . ?
C61 C62 H62B 109.5 . . ?
C62A C62 H62B 167.4 . . ?
H62A C62 H62B 109.5 . . ?
C64A C62 H62C 97.7 . . ?
C61 C62 H62C 109.5 . . ?
C62A C62 H62C 81.0 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C62A C63 C61 65.2(6) . . ?
C62A C63 C63A 105.2(9) . . ?
C61 C63 C63A 49.8(5) . . ?
C62A C63 H63A 169.2 . . ?
C61 C63 H63A 109.5 . . ?
C63A C63 H63A 75.7 . . ?
C62A C63 H63B 65.6 . . ?
C61 C63 H63B 109.5 . . ?
C63A C63 H63B 157.5 . . ?
H63A C63 H63B 109.5 . . ?
C62A C63 H63C 81.4 . . ?
C61 C63 H63C 109.5 . . ?
C63A C63 H63C 88.2 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C63A C64 C61 74.5(9) . . ?
C63A C64 C64A 128.6(12) . . ?
C61 C64 C64A 57.0(7) . . ?
C63A C64 H64A 53.3 . . ?
C61 C64 H64A 109.5 . . ?
C64A C64 H64A 155.4 . . ?
C63A C64 H64B 85.3 . . ?
C61 C64 H64B 109.5 . . ?
C64A C64 H64B 94.9 . . ?
H64A C64 H64B 109.5 . . ?
C63A C64 H64C 161.3 . . ?
C61 C64 H64C 109.5 . . ?
C64A C64 H64C 63.2 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C58 C58A C57 62.7(7) . . ?
C58 C58A H58D 165.9 . . ?
C57 C58A H58D 109.5 . . ?
C58 C58A H58E 84.5 . . ?
C57 C58A H58E 109.5 . . ?
H58D C58A H58E 109.5 . . ?
C58 C58A H58F 65.5 . . ?
C57 C58A H58F 109.5 . . ?
H58D C58A H58F 109.5 . . ?
H58E C58A H58F 109.5 . . ?
C59 C59A C58 137.3(14) . . ?
C59 C59A C57 70.8(8) . . ?
C58 C59A C57 66.5(9) . . ?
C59 C59A H59D 135.4 . . ?
C58 C59A H59D 63.5 . . ?
C57 C59A H59D 109.5 . . ?
C59 C59A H59E 112.1 . . ?
C58 C59A H59E 82.2 . . ?
C57 C59A H59E 109.5 . . ?
H59D C59A H59E 109.5 . . ?
C59 C59A H59F 40.6 . . ?
C58 C59A H59F 168.2 . . ?
C57 C59A H59F 109.5 . . ?
H59D C59A H59F 109.5 . . ?
H59E C59A H59F 109.5 . . ?
C60 C60A C57 85(2) . . ?
C60 C60A C59 132(3) . . ?
C57 C60A C59 54.1(6) . . ?
C60 C60A H60D 64.2 . . ?
C57 C60A H60D 109.5 . . ?
C59 C60A H60D 145.7 . . ?
C60 C60A H60E 165.8 . . ?
C57 C60A H60E 109.5 . . ?
C59 C60A H60E 60.5 . . ?
H60D C60A H60E 109.5 . . ?
C60 C60A H60F 63.7 . . ?
C57 C60A H60F 109.5 . . ?
C59 C60A H60F 104.6 . . ?
H60D C60A H60F 109.5 . . ?
H60E C60A H60F 109.5 . . ?
C63 C62A C61 67.2(6) . . ?
C63 C62A C62 125.0(7) . . ?
C61 C62A C62 58.8(5) . . ?
C63 C62A H62D 139.0 . . ?
C61 C62A H62D 109.5 . . ?
C62 C62A H62D 73.1 . . ?
C63 C62A H62E 109.8 . . ?
C61 C62A H62E 109.5 . . ?
C62 C62A H62E 80.4 . . ?
H62D C62A H62E 109.5 . . ?
C63 C62A H62F 45.0 . . ?
C61 C62A H62F 109.5 . . ?
C62 C62A H62F 167.4 . . ?
H62D C62A H62F 109.5 . . ?
H62E C62A H62F 109.5 . . ?
C64 C63A C61 75.1(9) . . ?
C64 C63A C63 123.2(12) . . ?
C61 C63A C63 51.3(5) . . ?
C64 C63A H63D 61.2 . . ?
C61 C63A H63D 109.5 . . ?
C63 C63A H63D 146.7 . . ?
C64 C63A H63E 170.7 . . ?
C61 C63A H63E 109.5 . . ?
C63 C63A H63E 64.0 . . ?
H63D C63A H63E 109.5 . . ?
C64 C63A H63F 75.7 . . ?
C61 C63A H63F 109.5 . . ?
C63 C63A H63F 103.1 . . ?
H63D C63A H63F 109.5 . . ?
H63E C63A H63F 109.5 . . ?
C62 C64A C61 61.3(9) . . ?
C62 C64A C64 104.6(12) . . ?
C61 C64A C64 49.5(5) . . ?
C62 C64A H64D 62.6 . . ?
C61 C64A H64D 109.5 . . ?
C64 C64A H64D 157.6 . . ?
C62 C64A H64E 160.8 . . ?
C61 C64A H64E 109.5 . . ?
C64 C64A H64E 76.3 . . ?
H64D C64A H64E 109.5 . . ?
C62 C64A H64F 89.7 . . ?
C61 C64A H64F 109.5 . . ?
C64 C64A H64F 87.8 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 109.5 . . ?
O4SB C4S O4SA 149.9(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C30 C1 C2 C3 -0.3(5) . . . . ?
C37 C1 C2 C3 -177.8(3) . . . . ?
C1 C2 C3 C31 -0.6(6) . . . . ?
C1 C2 C3 C4 -176.5(4) . . . . ?
C2 C3 C4 C5 178.0(4) . . . . ?
C31 C3 C4 C5 2.0(5) . . . . ?
C3 C4 C5 C6 3.5(6) . . . . ?
C3 C4 C5 C41 -169.8(3) . . . . ?
C4 C5 C6 C7 172.8(3) . . . . ?
C41 C5 C6 C7 -14.0(5) . . . . ?
C4 C5 C6 C32 -8.0(5) . . . . ?
C41 C5 C6 C32 165.2(3) . . . . ?
C32 C6 C7 C33 -20.8(5) . . . . ?
C5 C6 C7 C33 158.4(3) . . . . ?
C32 C6 C7 C8 159.4(3) . . . . ?
C5 C6 C7 C8 -21.4(6) . . . . ?
C33 C7 C8 C9 -2.6(5) . . . . ?
C6 C7 C8 C9 177.2(4) . . . . ?
C7 C8 C9 C10 -4.3(6) . . . . ?
C8 C9 C10 C34 0.8(5) . . . . ?
C8 C9 C10 C11 -177.0(3) . . . . ?
C34 C10 C11 C35 -16.5(5) . . . . ?
C9 C10 C11 C35 161.3(3) . . . . ?
C34 C10 C11 C12 164.8(3) . . . . ?
C9 C10 C11 C12 -17.4(5) . . . . ?
C35 C11 C12 C13 -10.6(5) . . . . ?
C10 C11 C12 C13 168.2(3) . . . . ?
C35 C11 C12 C51 155.6(3) . . . . ?
C10 C11 C12 C51 -25.7(5) . . . . ?
C11 C12 C13 C14 8.3(6) . . . . ?
C51 C12 C13 C14 -159.0(3) . . . . ?
C12 C13 C14 C15 171.7(4) . . . . ?
C12 C13 C14 C36 -0.6(5) . . . . ?
C36 C14 C15 C16 2.2(6) . . . . ?
C13 C14 C15 C16 -169.9(3) . . . . ?
C14 C15 C16 C17 -2.9(6) . . . . ?
C14 C15 C16 C61 174.9(3) . . . . ?
C15 C16 C17 C18 1.9(6) . . . . ?
C61 C16 C17 C18 -176.0(3) . . . . ?
C16 C17 C18 C36 -0.2(6) . . . . ?
C16 C17 C18 C19 -176.0(3) . . . . ?
C17 C18 C19 C20 178.5(4) . . . . ?
C36 C18 C19 C20 2.6(5) . . . . ?
C18 C19 C20 C21 6.5(5) . . . . ?
C18 C19 C20 C65 -167.5(3) . . . . ?
C19 C20 C21 C22 165.1(3) . . . . ?
C65 C20 C21 C22 -21.3(5) . . . . ?
C19 C20 C21 C35 -10.4(5) . . . . ?
C65 C20 C21 C35 163.2(3) . . . . ?
C35 C21 C22 C34 -16.1(5) . . . . ?
C20 C21 C22 C34 168.4(3) . . . . ?
C35 C21 C22 C23 161.9(3) . . . . ?
C20 C21 C22 C23 -13.5(5) . . . . ?
C34 C22 C23 C24 -0.9(5) . . . . ?
C21 C22 C23 C24 -178.9(3) . . . . ?
C22 C23 C24 C25 -4.8(5) . . . . ?
C23 C24 C25 C33 -0.1(5) . . . . ?
C23 C24 C25 C26 -177.0(3) . . . . ?
C33 C25 C26 C32 -19.5(5) . . . . ?
C24 C25 C26 C32 157.3(3) . . . . ?
C33 C25 C26 C27 163.6(3) . . . . ?
C24 C25 C26 C27 -19.6(5) . . . . ?
C32 C26 C27 C28 -10.4(5) . . . . ?
C25 C26 C27 C28 166.5(3) . . . . ?
C32 C26 C27 C75 164.6(3) . . . . ?
C25 C26 C27 C75 -18.6(5) . . . . ?
C26 C27 C28 C29 3.3(5) . . . . ?
C75 C27 C28 C29 -172.0(3) . . . . ?
C27 C28 C29 C30 -179.5(3) . . . . ?
C27 C28 C29 C31 3.3(5) . . . . ?
C2 C1 C30 C29 1.5(5) . . . . ?
C37 C1 C30 C29 179.0(3) . . . . ?
C31 C29 C30 C1 -1.8(5) . . . . ?
C28 C29 C30 C1 -179.0(3) . . . . ?
C2 C3 C31 C29 0.2(5) . . . . ?
C4 C3 C31 C29 176.4(3) . . . . ?
C2 C3 C31 C32 -179.0(3) . . . . ?
C4 C3 C31 C32 -2.9(5) . . . . ?
C30 C29 C31 C3 0.9(5) . . . . ?
C28 C29 C31 C3 178.2(3) . . . . ?
C30 C29 C31 C32 -179.8(3) . . . . ?
C28 C29 C31 C32 -2.6(5) . . . . ?
C25 C26 C32 C6 10.1(5) . . . . ?
C27 C26 C32 C6 -172.8(3) . . . . ?
C25 C26 C32 C31 -166.1(3) . . . . ?
C27 C26 C32 C31 11.0(5) . . . . ?
C7 C6 C32 C26 10.1(5) . . . . ?
C5 C6 C32 C26 -169.2(3) . . . . ?
C7 C6 C32 C31 -173.7(3) . . . . ?
C5 C6 C32 C31 7.0(5) . . . . ?
C3 C31 C32 C26 174.6(3) . . . . ?
C29 C31 C32 C26 -4.7(5) . . . . ?
C3 C31 C32 C6 -1.7(5) . . . . ?
C29 C31 C32 C6 179.1(3) . . . . ?
C8 C7 C33 C25 -168.6(3) . . . . ?
C6 C7 C33 C25 11.6(5) . . . . ?
C8 C7 C33 C34 12.9(5) . . . . ?
C6 C7 C33 C34 -166.9(3) . . . . ?
C24 C25 C33 C7 -168.2(3) . . . . ?
C26 C25 C33 C7 8.8(5) . . . . ?
C24 C25 C33 C34 10.3(5) . . . . ?
C26 C25 C33 C34 -172.6(3) . . . . ?
C11 C10 C34 C22 8.3(5) . . . . ?
C9 C10 C34 C22 -169.6(3) . . . . ?
C11 C10 C34 C33 -172.7(3) . . . . ?
C9 C10 C34 C33 9.4(5) . . . . ?
C21 C22 C34 C10 8.3(5) . . . . ?
C23 C22 C34 C10 -169.9(3) . . . . ?
C21 C22 C34 C33 -170.7(3) . . . . ?
C23 C22 C34 C33 11.1(5) . . . . ?
C7 C33 C34 C10 -16.6(5) . . . . ?
C25 C33 C34 C10 164.9(3) . . . . ?
C7 C33 C34 C22 162.4(3) . . . . ?
C25 C33 C34 C22 -16.1(5) . . . . ?
C10 C11 C35 C36 -173.5(3) . . . . ?
C12 C11 C35 C36 5.3(5) . . . . ?
C10 C11 C35 C21 8.4(5) . . . . ?
C12 C11 C35 C21 -172.8(3) . . . . ?
C22 C21 C35 C36 -170.3(3) . . . . ?
C20 C21 C35 C36 5.4(5) . . . . ?
C22 C21 C35 C11 7.8(5) . . . . ?
C20 C21 C35 C11 -176.5(3) . . . . ?
C15 C14 C36 C18 -0.4(5) . . . . ?
C13 C14 C36 C18 172.1(3) . . . . ?
C15 C14 C36 C35 -177.3(3) . . . . ?
C13 C14 C36 C35 -4.8(5) . . . . ?
C17 C18 C36 C14 -0.6(5) . . . . ?
C19 C18 C36 C14 175.4(3) . . . . ?
C17 C18 C36 C35 176.3(3) . . . . ?
C19 C18 C36 C35 -7.7(5) . . . . ?
C11 C35 C36 C14 2.3(5) . . . . ?
C21 C35 C36 C14 -179.6(3) . . . . ?
C11 C35 C36 C18 -174.6(3) . . . . ?
C21 C35 C36 C18 3.6(5) . . . . ?
C2 C1 C37 C39 -56.6(5) . . . . ?
C30 C1 C37 C39 126.0(4) . . . . ?
C2 C1 C37 C40 -177.3(3) . . . . ?
C30 C1 C37 C40 5.2(5) . . . . ?
C2 C1 C37 C38 62.9(4) . . . . ?
C30 C1 C37 C38 -114.5(4) . . . . ?
C4 C5 C41 C42 116.1(4) . . . . ?
C6 C5 C41 C42 -57.2(5) . . . . ?
C4 C5 C41 C46 -64.4(5) . . . . ?
C6 C5 C41 C46 122.3(4) . . . . ?
C46 C41 C42 C43 -4.0(6) . . . . ?
C5 C41 C42 C43 175.5(4) . . . . ?
C41 C42 C43 C44 -0.3(6) . . . . ?
C42 C43 C44 C45 3.8(6) . . . . ?
C42 C43 C44 C47 -171.2(4) . . . . ?
C43 C44 C45 C46 -3.0(6) . . . . ?
C47 C44 C45 C46 171.9(4) . . . . ?
C44 C45 C46 C41 -1.2(7) . . . . ?
C42 C41 C46 C45 4.7(6) . . . . ?
C5 C41 C46 C45 -174.7(4) . . . . ?
C45 C44 C47 C50 37.2(6) . . . . ?
C43 C44 C47 C50 -148.1(4) . . . . ?
C45 C44 C47 C48 158.3(4) . . . . ?
C43 C44 C47 C48 -26.9(6) . . . . ?
C45 C44 C47 C49 -81.1(5) . . . . ?
C43 C44 C47 C49 93.7(5) . . . . ?
C13 C12 C51 C52 -61.9(5) . . . . ?
C11 C12 C51 C52 131.3(4) . . . . ?
C13 C12 C51 C56 110.2(4) . . . . ?
C11 C12 C51 C56 -56.6(5) . . . . ?
C56 C51 C52 C53 -0.9(6) . . . . ?
C12 C51 C52 C53 171.1(4) . . . . ?
C51 C52 C53 C54 -1.1(8) . . . . ?
C52 C53 C54 C55 2.0(8) . . . . ?
C52 C53 C54 C57 -173.5(5) . . . . ?
C53 C54 C55 C56 -1.0(8) . . . . ?
C57 C54 C55 C56 174.7(5) . . . . ?
C54 C55 C56 C51 -1.0(7) . . . . ?
C52 C51 C56 C55 1.9(6) . . . . ?
C12 C51 C56 C55 -170.6(4) . . . . ?
C55 C54 C57 C59A 179.3(6) . . . . ?
C53 C54 C57 C59A -5.4(9) . . . . ?
C55 C54 C57 C60A 56.0(8) . . . . ?
C53 C54 C57 C60A -128.7(7) . . . . ?
C55 C54 C57 C58 -123.9(15) . . . . ?
C53 C54 C57 C58 51.4(16) . . . . ?
C55 C54 C57 C58A -66.2(7) . . . . ?
C53 C54 C57 C58A 109.1(8) . . . . ?
C55 C54 C57 C60 35.8(15) . . . . ?
C53 C54 C57 C60 -148.9(14) . . . . ?
C55 C54 C57 C59 133.0(9) . . . . ?
C53 C54 C57 C59 -51.7(10) . . . . ?
C15 C16 C61 C63A 43.9(11) . . . . ?
C17 C16 C61 C63A -138.3(10) . . . . ?
C15 C16 C61 C62 -111.8(5) . . . . ?
C17 C16 C61 C62 66.0(5) . . . . ?
C15 C16 C61 C64 10.7(6) . . . . ?
C17 C16 C61 C64 -171.5(5) . . . . ?
C15 C16 C61 C62A -178.7(11) . . . . ?
C17 C16 C61 C62A -1.0(11) . . . . ?
C15 C16 C61 C63 130.0(4) . . . . ?
C17 C16 C61 C63 -52.2(5) . . . . ?
C15 C16 C61 C64A -66.8(9) . . . . ?
C17 C16 C61 C64A 110.9(8) . . . . ?
C19 C20 C65 C66 121.5(4) . . . . ?
C21 C20 C65 C66 -52.3(5) . . . . ?
C19 C20 C65 C70 -55.0(5) . . . . ?
C21 C20 C65 C70 131.2(4) . . . . ?
C70 C65 C66 C67 -0.8(5) . . . . ?
C20 C65 C66 C67 -177.5(3) . . . . ?
C65 C66 C67 C68 -1.5(5) . . . . ?
C66 C67 C68 C69 2.2(5) . . . . ?
C66 C67 C68 C71 -176.5(3) . . . . ?
C67 C68 C69 C70 -0.6(5) . . . . ?
C71 C68 C69 C70 178.1(3) . . . . ?
C66 C65 C70 C69 2.4(5) . . . . ?
C20 C65 C70 C69 179.0(3) . . . . ?
C68 C69 C70 C65 -1.7(6) . . . . ?
C69 C68 C71 C73 171.0(4) . . . . ?
C67 C68 C71 C73 -10.3(5) . . . . ?
C69 C68 C71 C72 50.2(5) . . . . ?
C67 C68 C71 C72 -131.1(4) . . . . ?
C69 C68 C71 C74 -69.7(5) . . . . ?
C67 C68 C71 C74 109.0(4) . . . . ?
C28 C27 C75 C80 119.9(4) . . . . ?
C26 C27 C75 C80 -55.2(5) . . . . ?
C28 C27 C75 C76 -57.0(5) . . . . ?
C26 C27 C75 C76 127.9(4) . . . . ?
C80 C75 C76 C77 1.8(5) . . . . ?
C27 C75 C76 C77 178.8(3) . . . . ?
C75 C76 C77 C78 -1.3(6) . . . . ?
C76 C77 C78 C79 0.3(6) . . . . ?
C76 C77 C78 C81 179.7(4) . . . . ?
C77 C78 C79 C80 0.1(6) . . . . ?
C81 C78 C79 C80 -179.3(4) . . . . ?
C78 C79 C80 C75 0.5(6) . . . . ?
C76 C75 C80 C79 -1.5(5) . . . . ?
C27 C75 C80 C79 -178.4(3) . . . . ?
C79 C78 C81 C83 4.1(6) . . . . ?
C77 C78 C81 C83 -175.2(4) . . . . ?
C79 C78 C81 C84 -116.0(4) . . . . ?
C77 C78 C81 C84 64.6(5) . . . . ?
C79 C78 C81 C82 124.7(4) . . . . ?
C77 C78 C81 C82 -54.7(5) . . . . ?
C100 C85 C86 C87 -0.9(5) . . . . ?
C103 C85 C86 C87 177.0(3) . . . . ?
C85 C86 C87 C88 177.6(3) . . . . ?
C85 C86 C87 C101 0.3(5) . . . . ?
C86 C87 C88 C89 -179.5(3) . . . . ?
C101 C87 C88 C89 -2.1(5) . . . . ?
C87 C88 C89 C90 -4.8(5) . . . . ?
C87 C88 C89 C107 169.2(3) . . . . ?
C88 C89 C90 C91 -168.8(3) . . . . ?
C107 C89 C90 C91 17.7(5) . . . . ?
C88 C89 C90 C102 8.8(5) . . . . ?
C107 C89 C90 C102 -164.8(3) . . . . ?
C102 C90 C91 C94 14.6(5) . . . . ?
C89 C90 C91 C94 -167.9(3) . . . . ?
C102 C90 C91 C92 -165.4(3) . . . . ?
C89 C90 C91 C92 12.2(5) . . . . ?
C94 C91 C92 C93 0.5(5) . . . . ?
C90 C91 C92 C93 -179.5(3) . . . . ?
C91 C92 C93 C95 2.1(5) . . . 2_656 ?
C90 C91 C94 C95 -6.5(5) . . . . ?
C92 C91 C94 C95 173.4(3) . . . . ?
C90 C91 C94 C94 173.0(2) . . . 2_656 ?
C92 C91 C94 C94 -7.0(4) . . . 2_656 ?
C91 C94 C95 C93 171.3(3) . . . 2_656 ?
C94 C94 C95 C93 -8.3(4) 2_656 . . 2_656 ?
C91 C94 C95 C96 -8.0(5) . . . . ?
C94 C94 C95 C96 172.5(2) 2_656 . . . ?
C94 C95 C96 C102 14.0(5) . . . . ?
C93 C95 C96 C102 -165.2(3) 2_656 . . . ?
C94 C95 C96 C97 -168.4(3) . . . . ?
C93 C95 C96 C97 12.5(5) 2_656 . . . ?
C95 C96 C97 C98 -172.4(3) . . . . ?
C102 C96 C97 C98 5.3(5) . . . . ?
C95 C96 C97 C117 11.5(5) . . . . ?
C102 C96 C97 C117 -170.8(3) . . . . ?
C96 C97 C98 C99 -4.3(5) . . . . ?
C117 C97 C98 C99 172.1(3) . . . . ?
C97 C98 C99 C100 -175.5(3) . . . . ?
C97 C98 C99 C101 1.5(5) . . . . ?
C86 C85 C100 C99 0.5(5) . . . . ?
C103 C85 C100 C99 -177.3(3) . . . . ?
C101 C99 C100 C85 0.5(5) . . . . ?
C98 C99 C100 C85 177.5(3) . . . . ?
C100 C99 C101 C87 -1.1(5) . . . . ?
C98 C99 C101 C87 -178.2(3) . . . . ?
C100 C99 C101 C102 177.3(3) . . . . ?
C98 C99 C101 C102 0.3(5) . . . . ?
C86 C87 C101 C99 0.7(5) . . . . ?
C88 C87 C101 C99 -176.7(3) . . . . ?
C86 C87 C101 C102 -177.7(3) . . . . ?
C88 C87 C101 C102 4.9(5) . . . . ?
C91 C90 C102 C96 -8.3(5) . . . . ?
C89 C90 C102 C96 173.9(3) . . . . ?
C91 C90 C102 C101 171.7(3) . . . . ?
C89 C90 C102 C101 -6.0(5) . . . . ?
C95 C96 C102 C90 -5.8(5) . . . . ?
C97 C96 C102 C90 176.4(3) . . . . ?
C95 C96 C102 C101 174.2(3) . . . . ?
C97 C96 C102 C101 -3.6(5) . . . . ?
C99 C101 C102 C90 -179.1(3) . . . . ?
C87 C101 C102 C90 -0.7(5) . . . . ?
C99 C101 C102 C96 0.9(5) . . . . ?
C87 C101 C102 C96 179.3(3) . . . . ?
C100 C85 C103 C105 113.4(4) . . . . ?
C86 C85 C103 C105 -64.3(4) . . . . ?
C100 C85 C103 C104 -7.0(5) . . . . ?
C86 C85 C103 C104 175.3(3) . . . . ?
C100 C85 C103 C106 -126.5(4) . . . . ?
C86 C85 C103 C106 55.8(4) . . . . ?
C88 C89 C107 C108 -117.2(4) . . . . ?
C90 C89 C107 C108 56.7(5) . . . . ?
C88 C89 C107 C112 57.0(5) . . . . ?
C90 C89 C107 C112 -129.2(4) . . . . ?
C112 C107 C108 C109 1.6(5) . . . . ?
C89 C107 C108 C109 176.0(3) . . . . ?
C107 C108 C109 C110 0.2(5) . . . . ?
C108 C109 C110 C111 -1.1(5) . . . . ?
C108 C109 C110 C113 -179.3(3) . . . . ?
C109 C110 C111 C112 0.4(5) . . . . ?
C113 C110 C111 C112 178.6(3) . . . . ?
C110 C111 C112 C107 1.4(6) . . . . ?
C108 C107 C112 C111 -2.3(5) . . . . ?
C89 C107 C112 C111 -176.7(3) . . . . ?
C109 C110 C113 C115 -127.0(4) . . . . ?
C111 C110 C113 C115 54.9(5) . . . . ?
C109 C110 C113 C116 109.9(5) . . . . ?
C111 C110 C113 C116 -68.2(5) . . . . ?
C109 C110 C113 C114 -6.8(5) . . . . ?
C111 C110 C113 C114 175.1(4) . . . . ?
C98 C97 C117 C122 -110.6(4) . . . . ?
C96 C97 C117 C122 65.7(5) . . . . ?
C98 C97 C117 C118 69.2(4) . . . . ?
C96 C97 C117 C118 -114.5(4) . . . . ?
C122 C117 C118 C119 -3.7(5) . . . . ?
C97 C117 C118 C119 176.5(3) . . . . ?
C117 C118 C119 C120 0.5(5) . . . . ?
C118 C119 C120 C121 2.7(5) . . . . ?
C118 C119 C120 C123 -178.2(3) . . . . ?
C119 C120 C121 C122 -2.6(5) . . . . ?
C123 C120 C121 C122 178.4(3) . . . . ?
C118 C117 C122 C121 3.8(5) . . . . ?
C97 C117 C122 C121 -176.4(3) . . . . ?
C120 C121 C122 C117 -0.7(5) . . . . ?
C119 C120 C123 C124 -70.7(4) . . . . ?
C121 C120 C123 C124 108.4(4) . . . . ?
C119 C120 C123 C125 168.8(3) . . . . ?
C121 C120 C123 C125 -12.2(5) . . . . ?
C119 C120 C123 C126 49.7(5) . . . . ?
C121 C120 C123 C126 -131.3(4) . . . . ?
C60A C57 C58 C59A 80.1(18) . . . . ?
C54 C57 C58 C59A -99.9(10) . . . . ?
C58A C57 C58 C59A 164.1(16) . . . . ?
C60 C57 C58 C59A 102(2) . . . . ?
C59 C57 C58 C59A 0.5(13) . . . . ?
C59A C57 C58 C58A -164.1(16) . . . . ?
C60A C57 C58 C58A -84.0(18) . . . . ?
C54 C57 C58 C58A 95.9(10) . . . . ?
C60 C57 C58 C58A -62(2) . . . . ?
C59 C57 C58 C58A -163.7(10) . . . . ?
C60A C57 C59 C59A -134.5(10) . . . . ?
C54 C57 C59 C59A 116.0(8) . . . . ?
C58 C57 C59 C59A -0.5(13) . . . . ?
C58A C57 C59 C59A -27(2) . . . . ?
C60 C57 C59 C59A -125.9(17) . . . . ?
C59A C57 C59 C60A 134.5(10) . . . . ?
C54 C57 C59 C60A -109.5(7) . . . . ?
C58 C57 C59 C60A 134.0(12) . . . . ?
C58A C57 C59 C60A 107.8(17) . . . . ?
C60 C57 C59 C60A 9(2) . . . . ?
C59A C57 C60 C60A -68(6) . . . . ?
C54 C57 C60 C60A 73(6) . . . . ?
C58 C57 C60 C60A -130(5) . . . . ?
C58A C57 C60 C60A -175(6) . . . . ?
C59 C57 C60 C60A -25(6) . . . . ?
C63A C61 C62 C64A -59.3(16) . . . . ?
C64 C61 C62 C64A -33.1(12) . . . . ?
C62A C61 C62 C64A -159.4(15) . . . . ?
C16 C61 C62 C64A 90.8(12) . . . . ?
C63 C61 C62 C64A -150.9(12) . . . . ?
C63A C61 C62 C62A 100.1(14) . . . . ?
C64 C61 C62 C62A 126.2(10) . . . . ?
C16 C61 C62 C62A -109.8(10) . . . . ?
C63 C61 C62 C62A 8.5(10) . . . . ?
C64A C61 C62 C62A 159.4(15) . . . . ?
C63A C61 C63 C62A -140.2(15) . . . . ?
C62 C61 C63 C62A -10.2(12) . . . . ?
C64 C61 C63 C62A -129.7(12) . . . . ?
C16 C61 C63 C62A 107.7(12) . . . . ?
C64A C61 C63 C62A -44.1(18) . . . . ?
C62 C61 C63 C63A 130.0(10) . . . . ?
C64 C61 C63 C63A 10.5(10) . . . . ?
C62A C61 C63 C63A 140.2(15) . . . . ?
C16 C61 C63 C63A -112.1(10) . . . . ?
C64A C61 C63 C63A 96.0(15) . . . . ?
C62 C61 C64 C63A -139.1(19) . . . . ?
C62A C61 C64 C63A -69(2) . . . . ?
C16 C61 C64 C63A 99.6(19) . . . . ?
C63 C61 C64 C63A -21(2) . . . . ?
C64A C61 C64 C63A -162(2) . . . . ?
C63A C61 C64 C64A 162(2) . . . . ?
C62 C61 C64 C64A 23.0(8) . . . . ?
C62A C61 C64 C64A 93.0(14) . . . . ?
C16 C61 C64 C64A -98.2(8) . . . . ?
C63 C61 C64 C64A 141.6(9) . . . . ?
C59A C58 C58A C57 -16.8(16) . . . . ?
C59A C57 C58A C58 12.7(13) . . . . ?
C60A C57 C58A C58 130.9(14) . . . . ?
C54 C57 C58A C58 -107.5(12) . . . . ?
C60 C57 C58A C58 133(2) . . . . ?
C59 C57 C58A C58 33(2) . . . . ?
C57 C59 C59A C58 1(2) . . . . ?
C60A C59 C59A C58 -33(3) . . . . ?
C60A C59 C59A C57 -33.6(7) . . . . ?
C58A C58 C59A C59 16(4) . . . . ?
C57 C58 C59A C59 -1(2) . . . . ?
C58A C58 C59A C57 17.1(16) . . . . ?
C60A C57 C59A C59 47.4(11) . . . . ?
C54 C57 C59A C59 -75.9(11) . . . . ?
C58 C57 C59A C59 179.4(17) . . . . ?
C58A C57 C59A C59 166.3(11) . . . . ?
C60 C57 C59A C59 67.1(16) . . . . ?
C60A C57 C59A C58 -132.0(14) . . . . ?
C54 C57 C59A C58 104.7(13) . . . . ?
C58A C57 C59A C58 -13.1(13) . . . . ?
C60 C57 C59A C58 -112.3(17) . . . . ?
C59 C57 C59A C58 -179.4(17) . . . . ?
C57 C60 C60A C59 29(6) . . . . ?
C59A C57 C60A C60 120(6) . . . . ?
C54 C57 C60A C60 -116(6) . . . . ?
C58 C57 C60A C60 64(7) . . . . ?
C58A C57 C60A C60 6(6) . . . . ?
C59 C57 C60A C60 154(6) . . . . ?
C59A C57 C60A C59 -34.3(9) . . . . ?
C54 C57 C60A C59 90.5(10) . . . . ?
C58 C57 C60A C59 -89.6(19) . . . . ?
C58A C57 C60A C59 -148.5(10) . . . . ?
C60 C57 C60A C59 -154(6) . . . . ?
C59A C59 C60A C60 3(9) . . . . ?
C57 C59 C60A C60 -36(8) . . . . ?
C59A C59 C60A C57 39.3(9) . . . . ?
C63A C63 C62A C61 -30.4(10) . . . . ?
C61 C63 C62A C62 11.4(13) . . . . ?
C63A C63 C62A C62 -19(2) . . . . ?
C63A C61 C62A C63 44.0(16) . . . . ?
C62 C61 C62A C63 169.1(13) . . . . ?
C64 C61 C62A C63 75.5(14) . . . . ?
C16 C61 C62A C63 -93.0(10) . . . . ?
C64A C61 C62A C63 154.7(11) . . . . ?
C63A C61 C62A C62 -125.1(12) . . . . ?
C64 C61 C62A C62 -93.5(11) . . . . ?
C16 C61 C62A C62 98.0(7) . . . . ?
C63 C61 C62A C62 -169.1(13) . . . . ?
C64A C61 C62A C62 -14.4(11) . . . . ?
C64A C62 C62A C63 14(3) . . . . ?
C61 C62 C62A C63 -12.3(15) . . . . ?
C64A C62 C62A C61 26.6(19) . . . . ?
C64A C64 C63A C61 -19(2) . . . . ?
C61 C64 C63A C63 18.6(16) . . . . ?
C64A C64 C63A C63 -1(4) . . . . ?
C62 C61 C63A C64 55(2) . . . . ?
C62A C61 C63A C64 128.5(18) . . . . ?
C16 C61 C63A C64 -94.0(18) . . . . ?
C63 C61 C63A C64 160.0(19) . . . . ?
C64A C61 C63A C64 17(2) . . . . ?
C62 C61 C63A C63 -105.3(9) . . . . ?
C64 C61 C63A C63 -160.0(19) . . . . ?
C62A C61 C63A C63 -31.5(12) . . . . ?
C16 C61 C63A C63 106.0(5) . . . . ?
C64A C61 C63A C63 -142.5(8) . . . . ?
C62A C62 C64A C61 -23.4(16) . . . . ?
C61 C62 C64A C64 24.9(8) . . . . ?
C62A C62 C64A C64 1(2) . . . . ?
C63A C61 C64A C62 138.5(12) . . . . ?
C64 C61 C64A C62 147.7(11) . . . . ?
C62A C61 C64A C62 18.6(14) . . . . ?
C16 C61 C64A C62 -102.2(9) . . . . ?
C63 C61 C64A C62 50.4(18) . . . . ?
C63A C61 C64A C64 -9.1(10) . . . . ?
C62 C61 C64A C64 -147.7(11) . . . . ?
C62A C61 C64A C64 -129.1(10) . . . . ?
C16 C61 C64A C64 110.1(4) . . . . ?
C63 C61 C64A C64 -97.2(12) . . . . ?

_refine_diff_density_max         1.108
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.074



