# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_og313
_database_code_depnum_ccdc_archive 'CCDC 1554933'
_audit_update_record             
;
2017-06-08 deposited with the CCDC.
2017-07-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            'pillar[5]arene octane solvate'
_chemical_melting_point          ?
_chemical_formula_moiety         'C55 H70 O10, C8 H18'
_chemical_formula_sum            'C63 H88 O10'
_chemical_formula_weight         1005.33

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

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

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

_cell_length_a                   12.616(2)
_cell_length_b                   20.841(3)
_cell_length_c                   22.503(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.589(5)
_cell_angle_gamma                90
_cell_volume                     5910.8(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    93
_cell_measurement_reflns_used    16764
_cell_measurement_theta_min      3.069
_cell_measurement_theta_max      25.049

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_F_000             2184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.075
_shelx_estimated_absorpt_T_min   0.964
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7978
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'CrystalClear (Rigaku/MSC Inc., 2006)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Mercury (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 14.4613
_diffrn_reflns_number            55312
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_av_R_equivalents  0.0827
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.069
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_full        25.049
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             10397
_reflns_number_gt                6674
_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       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  ORTEP-3
_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)+(0.0844P)²+7.6473P] 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         10397
_refine_ls_number_parameters     734
_refine_ls_number_restraints     80
_refine_ls_R_factor_all          0.1287
_refine_ls_R_factor_gt           0.0828
_refine_ls_wR_factor_ref         0.2452
_refine_ls_wR_factor_gt          0.1951
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.065
_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 0.5434(3) 0.13290(16) 0.15428(15) 0.0388(8) Uani 1 1 d . . . . .
H1 H 0.4762 0.1238 0.1314 0.047 Uiso 1 1 calc R U . . .
H2 H 0.6029 0.1239 0.1283 0.047 Uiso 1 1 calc R U . . .
C2 C 0.5600(3) 0.40187(16) 0.22905(16) 0.0399(8) Uani 1 1 d . . . . .
H3 H 0.4944 0.4234 0.2138 0.048 Uiso 1 1 calc R U . . .
H4 H 0.6207 0.4231 0.2107 0.048 Uiso 1 1 calc R U . . .
C3 C 0.6037(3) 0.43043(17) 0.48776(16) 0.0425(9) Uani 1 1 d . . . . .
H5 H 0.6711 0.4520 0.5001 0.051 Uiso 1 1 calc R U . . .
H6 H 0.5445 0.4557 0.5032 0.051 Uiso 1 1 calc R U . . .
C4 C 0.6010(3) 0.16561(16) 0.57289(15) 0.0381(8) Uani 1 1 d . . . . .
H7 H 0.5398 0.1587 0.5982 0.046 Uiso 1 1 calc R U . . .
H8 H 0.6666 0.1565 0.5973 0.046 Uiso 1 1 calc R U . . .
C5 C 0.5756(3) -0.01537(16) 0.37389(15) 0.0405(8) Uani 1 1 d . . . . .
H9 H 0.6395 -0.0430 0.3755 0.049 Uiso 1 1 calc R U . . .
H10 H 0.5129 -0.0432 0.3781 0.049 Uiso 1 1 calc R U . . .
C6 C 0.5462(3) 0.20287(16) 0.17262(14) 0.0358(8) Uani 1 1 d . . . . .
C7 C 0.6422(3) 0.23566(17) 0.17718(15) 0.0367(8) Uani 1 1 d . . . . .
H11 H 0.7051 0.2142 0.1667 0.044 Uiso 1 1 calc R U . . .
C8 C 0.6487(3) 0.29885(17) 0.19664(15) 0.0358(8) Uani 1 1 d . . . . .
C9 C 0.5565(3) 0.33203(16) 0.20973(14) 0.0335(7) Uani 1 1 d . . . . .
C10 C 0.4600(3) 0.29944(16) 0.20470(15) 0.0361(8) Uani 1 1 d . . . . .
H12 H 0.3965 0.3214 0.2132 0.043 Uiso 1 1 calc R U . . .
C11 C 0.4548(3) 0.23534(16) 0.18741(15) 0.0359(8) Uani 1 1 d . . . . .
C12 C 0.5706(3) 0.41105(15) 0.29606(15) 0.0352(8) Uani 1 1 d . . . . .
C13 C 0.6700(3) 0.41705(16) 0.32441(15) 0.0370(8) Uani 1 1 d . . . . .
H13 H 0.7314 0.4154 0.3015 0.044 Uiso 1 1 calc R U . . .
C14 C 0.6817(3) 0.42544(16) 0.38581(16) 0.0378(8) Uani 1 1 d . . . . .
C15 C 0.5928(3) 0.42742(15) 0.41976(15) 0.0363(8) Uani 1 1 d . . . . .
C16 C 0.4936(3) 0.42233(17) 0.39150(16) 0.0409(8) Uani 1 1 d . . . . .
H14 H 0.4323 0.4245 0.4144 0.049 Uiso 1 1 calc R U . . .
C17 C 0.4817(3) 0.41408(17) 0.33009(16) 0.0394(8) Uani 1 1 d . . . . .
C18 C 0.6024(3) 0.36338(16) 0.51339(14) 0.0360(8) Uani 1 1 d . . . . .
C19 C 0.6961(3) 0.32890(17) 0.52005(15) 0.0376(8) Uani 1 1 d . . . . .
H15 H 0.7613 0.3492 0.5118 0.045 Uiso 1 1 calc R U . . .
C20 C 0.6967(3) 0.26497(16) 0.53868(15) 0.0360(8) Uani 1 1 d . . . . .
C21 C 0.6023(3) 0.23508(15) 0.55275(14) 0.0352(8) Uani 1 1 d . . . . .
C22 C 0.5089(3) 0.27017(17) 0.54740(15) 0.0373(8) Uani 1 1 d . . . . .
H16 H 0.4441 0.2507 0.5576 0.045 Uiso 1 1 calc R U . . .
C23 C 0.5082(3) 0.33319(16) 0.52742(15) 0.0372(8) Uani 1 1 d . . . . .
C24 C 0.5935(3) 0.11916(16) 0.52063(15) 0.0348(8) Uani 1 1 d . . . . .
C25 C 0.6858(3) 0.09421(16) 0.49739(15) 0.0374(8) Uani 1 1 d . . . . .
H17 H 0.7532 0.1062 0.5144 0.045 Uiso 1 1 calc R U . . .
C26 C 0.6797(3) 0.05211(16) 0.44966(15) 0.0366(8) Uani 1 1 d . . . . .
C27 C 0.5830(3) 0.03212(16) 0.42552(14) 0.0345(8) Uani 1 1 d . . . . .
C28 C 0.4909(3) 0.05724(16) 0.44822(15) 0.0366(8) Uani 1 1 d . . . . .
H18 H 0.4236 0.0446 0.4314 0.044 Uiso 1 1 calc R U . . .
C29 C 0.4963(3) 0.10069(16) 0.49528(15) 0.0352(8) Uani 1 1 d . . . . .
C30 C 0.5667(3) 0.01809(15) 0.31414(15) 0.0348(8) Uani 1 1 d . . . . .
C31 C 0.6573(3) 0.03726(16) 0.28638(15) 0.0366(8) Uani 1 1 d . . . . .
H19 H 0.7250 0.0260 0.3034 0.044 Uiso 1 1 calc R U . . .
C32 C 0.6507(3) 0.07273(15) 0.23393(15) 0.0348(8) Uani 1 1 d . . . . .
C33 C 0.5520(3) 0.08982(16) 0.20853(14) 0.0340(7) Uani 1 1 d . . . . .
C34 C 0.4613(3) 0.06901(16) 0.23571(15) 0.0368(8) Uani 1 1 d . . . . .
H20 H 0.3936 0.0787 0.2178 0.044 Uiso 1 1 calc R U . . .
C35 C 0.4677(3) 0.03450(16) 0.28821(15) 0.0377(8) Uani 1 1 d . . . . .
O1 O 0.74312(18) 0.33243(11) 0.20451(11) 0.0411(6) Uani 1 1 d . . . . .
C36 C 0.8392(3) 0.29817(19) 0.19608(17) 0.0436(9) Uani 1 1 d . . . . .
H21 H 0.8465 0.2889 0.1533 0.052 Uiso 1 1 calc R U . . .
H22 H 0.8388 0.2570 0.2180 0.052 Uiso 1 1 calc R U . . .
C37 C 0.9301(3) 0.3394(2) 0.21916(19) 0.0513(10) Uani 1 1 d . . . . .
H23 H 0.9972 0.3169 0.2139 0.077 Uiso 1 1 calc R U . . .
H24 H 0.9299 0.3799 0.1971 0.077 Uiso 1 1 calc R U . . .
H25 H 0.9223 0.3482 0.2615 0.077 Uiso 1 1 calc R U . . .
O2 O 0.36162(18) 0.20030(12) 0.18312(11) 0.0422(6) Uani 1 1 d . . . . .
C38 C 0.2658(3) 0.23150(19) 0.19773(17) 0.0426(9) Uani 1 1 d . . . . .
H26 H 0.2517 0.2683 0.1707 0.051 Uiso 1 1 calc R U . . .
H27 H 0.2718 0.2478 0.2391 0.051 Uiso 1 1 calc R U . . .
C39 C 0.1774(3) 0.1840(2) 0.19137(18) 0.0494(10) Uani 1 1 d . . . . .
H28 H 0.1712 0.1687 0.1502 0.074 Uiso 1 1 calc R U . . .
H29 H 0.1107 0.2044 0.2017 0.074 Uiso 1 1 calc R U . . .
H30 H 0.1922 0.1476 0.2181 0.074 Uiso 1 1 calc R U . . .
O3 O 0.77906(19) 0.43047(13) 0.41600(11) 0.0467(6) Uani 1 1 d . . . . .
C40 C 0.8704(3) 0.4404(2) 0.38197(18) 0.0527(10) Uani 1 1 d . . . . .
H31 H 0.8583 0.4768 0.3542 0.063 Uiso 1 1 calc R U . . .
H32 H 0.8851 0.4015 0.3584 0.063 Uiso 1 1 calc R U . . .
C41 C 0.9624(4) 0.4545(3) 0.4243(2) 0.0739(14) Uani 1 1 d . . . . .
H33 H 1.0262 0.4615 0.4020 0.111 Uiso 1 1 calc R U . . .
H34 H 0.9472 0.4931 0.4473 0.111 Uiso 1 1 calc R U . . .
H35 H 0.9739 0.4181 0.4515 0.111 Uiso 1 1 calc R U . . .
O4 O 0.38313(19) 0.40794(13) 0.30018(11) 0.0465(6) Uani 1 1 d . . . . .
C42 C 0.2910(3) 0.4083(2) 0.33399(18) 0.0517(10) Uani 1 1 d . . . . .
H36 H 0.2822 0.4509 0.3525 0.062 Uiso 1 1 calc R U . . .
H37 H 0.2977 0.3758 0.3660 0.062 Uiso 1 1 calc R U . . .
C43 C 0.1960(3) 0.3933(2) 0.2930(2) 0.0604(11) Uani 1 1 d . . . . .
H38 H 0.1892 0.4261 0.2619 0.091 Uiso 1 1 calc R U . . .
H39 H 0.1318 0.3930 0.3159 0.091 Uiso 1 1 calc R U . . .
H40 H 0.2055 0.3512 0.2747 0.091 Uiso 1 1 calc R U . . .
O5 O 0.78747(18) 0.22836(12) 0.54481(11) 0.0418(6) Uani 1 1 d . . . . .
C44 C 0.8866(3) 0.25935(19) 0.53580(17) 0.0432(9) Uani 1 1 d . . . . .
H41 H 0.8993 0.2934 0.5659 0.052 Uiso 1 1 calc R U . . .
H42 H 0.8855 0.2793 0.4959 0.052 Uiso 1 1 calc R U . . .
C45 C 0.9720(3) 0.2105(2) 0.54116(19) 0.0536(10) Uani 1 1 d . . . . .
H43 H 1.0406 0.2309 0.5351 0.080 Uiso 1 1 calc R U . . .
H44 H 0.9728 0.1911 0.5809 0.080 Uiso 1 1 calc R U . . .
H45 H 0.9590 0.1771 0.5110 0.080 Uiso 1 1 calc R U . . .
O6 O 0.41727(19) 0.37022(12) 0.52038(12) 0.0471(6) Uani 1 1 d . . . . .
C46 C 0.3178(3) 0.3399(2) 0.52826(19) 0.0498(10) Uani 1 1 d . . . . .
H46 H 0.3142 0.3238 0.5695 0.060 Uiso 1 1 calc R U . . .
H47 H 0.3085 0.3032 0.5006 0.060 Uiso 1 1 calc R U . . .
C47 C 0.2323(3) 0.3894(2) 0.5156(2) 0.0656(12) Uani 1 1 d . . . . .
H48 H 0.1626 0.3699 0.5206 0.098 Uiso 1 1 calc R U . . .
H49 H 0.2423 0.4254 0.5432 0.098 Uiso 1 1 calc R U . . .
H50 H 0.2366 0.4048 0.4746 0.098 Uiso 1 1 calc R U . . .
O7 O 0.76906(19) 0.02680(12) 0.42405(11) 0.0442(6) Uani 1 1 d . . . . .
C48 C 0.8691(3) 0.0463(2) 0.44802(18) 0.0502(10) Uani 1 1 d . . . . .
H51 H 0.8777 0.0334 0.4903 0.060 Uiso 1 1 calc R U . . .
H52 H 0.8762 0.0935 0.4455 0.060 Uiso 1 1 calc R U . . .
C49 C 0.9522(3) 0.0138(3) 0.4118(2) 0.0684(13) Uani 1 1 d . . . . .
H53 H 1.0231 0.0263 0.4273 0.103 Uiso 1 1 calc R U . . .
H54 H 0.9444 -0.0328 0.4147 0.103 Uiso 1 1 calc R U . . .
H55 H 0.9429 0.0270 0.3701 0.103 Uiso 1 1 calc R U . . .
O8 O 0.40798(19) 0.12693(12) 0.51982(11) 0.0427(6) Uani 1 1 d . . . . .
C50 C 0.3055(3) 0.10955(19) 0.49460(18) 0.0455(9) Uani 1 1 d . . . . .
H56 H 0.2968 0.0624 0.4953 0.055 Uiso 1 1 calc R U . . .
H57 H 0.2981 0.1242 0.4528 0.055 Uiso 1 1 calc R U . . .
C51 C 0.2239(3) 0.1405(2) 0.5302(2) 0.0610(12) Uani 1 1 d . . . . .
H58 H 0.2322 0.1261 0.5716 0.092 Uiso 1 1 calc R U . . .
H59 H 0.1532 0.1287 0.5140 0.092 Uiso 1 1 calc R U . . .
H60 H 0.2323 0.1872 0.5286 0.092 Uiso 1 1 calc R U . . .
O9 O 0.73800(18) 0.09265(12) 0.20390(11) 0.0435(6) Uani 1 1 d . . . . .
C52 C 0.8412(3) 0.07689(18) 0.22828(17) 0.0434(9) Uani 1 1 d . . . . .
H61 H 0.8461 0.0302 0.2363 0.052 Uiso 1 1 calc R U . . .
H62 H 0.8553 0.1001 0.2662 0.052 Uiso 1 1 calc R U . . .
C53 C 0.9204(3) 0.0959(2) 0.1843(2) 0.0589(11) Uani 1 1 d . . . . .
H63 H 0.9920 0.0855 0.2001 0.088 Uiso 1 1 calc R U . . .
H64 H 0.9060 0.0725 0.1470 0.088 Uiso 1 1 calc R U . . .
H65 H 0.9152 0.1421 0.1768 0.088 Uiso 1 1 calc R U . . .
O10 O 0.38017(19) 0.01339(13) 0.31721(11) 0.0487(7) Uani 1 1 d . . . . .
C54 C 0.2806(3) 0.0416(2) 0.3007(2) 0.0565(11) Uani 1 1 d . . . . .
H66 H 0.2611 0.0321 0.2585 0.068 Uiso 1 1 calc R U . . .
H67 H 0.2841 0.0888 0.3058 0.068 Uiso 1 1 calc R U . . .
C55 C 0.1997(4) 0.0134(3) 0.3405(2) 0.0753(14) Uani 1 1 d . . . . .
H68 H 0.1298 0.0318 0.3303 0.113 Uiso 1 1 calc R U . . .
H69 H 0.1969 -0.0333 0.3350 0.113 Uiso 1 1 calc R U . . .
H70 H 0.2198 0.0232 0.3821 0.113 Uiso 1 1 calc R U . . .
C56 C 1.1277(7) 0.2291(7) 0.3689(8) 0.098(5) Uani 0.745(7) 1 d D U P A 1
H71 H 1.1842 0.2589 0.3819 0.147 Uiso 0.745(7) 1 calc R U P A 1
H72 H 1.1337 0.1896 0.3926 0.147 Uiso 0.745(7) 1 calc R U P A 1
H73 H 1.1345 0.2188 0.3268 0.147 Uiso 0.745(7) 1 calc R U P A 1
C57 C 1.0226(5) 0.2594(4) 0.3774(3) 0.083(2) Uani 0.745(7) 1 d D . P A 1
H74 H 1.0188 0.2998 0.3543 0.100 Uiso 0.745(7) 1 calc R U P A 1
H75 H 1.0179 0.2707 0.4199 0.100 Uiso 0.745(7) 1 calc R U P A 1
C58 C 0.9270(5) 0.2184(7) 0.3590(7) 0.061(3) Uani 0.745(7) 1 d D . P A 1
H76 H 0.9327 0.2062 0.3167 0.074 Uiso 0.745(7) 1 calc R U P A 1
H77 H 0.9302 0.1784 0.3827 0.074 Uiso 0.745(7) 1 calc R U P A 1
C59 C 0.8198(5) 0.2490(4) 0.3661(3) 0.072(2) Uani 0.745(7) 1 d D . P A 1
H78 H 0.8153 0.2625 0.4081 0.087 Uiso 0.745(7) 1 calc R U P A 1
H79 H 0.8160 0.2883 0.3414 0.087 Uiso 0.745(7) 1 calc R U P A 1
C60 C 0.7255(5) 0.2089(3) 0.3501(3) 0.0528(17) Uani 0.745(7) 1 d D . P A 1
H80 H 0.7339 0.1668 0.3701 0.063 Uiso 0.745(7) 1 calc R U P A 1
H81 H 0.7232 0.2012 0.3066 0.063 Uiso 0.745(7) 1 calc R U P A 1
C61 C 0.6221(5) 0.2378(3) 0.3664(3) 0.0542(18) Uani 0.745(7) 1 d D . P A 1
H82 H 0.6240 0.2441 0.4100 0.065 Uiso 0.745(7) 1 calc R U P A 1
H83 H 0.6154 0.2806 0.3476 0.065 Uiso 0.745(7) 1 calc R U P A 1
C62 C 0.5254(5) 0.1996(3) 0.3489(3) 0.0574(17) Uani 0.745(7) 1 d D . P A 1
H84 H 0.5331 0.1561 0.3663 0.069 Uiso 0.745(7) 1 calc R U P A 1
H85 H 0.5213 0.1949 0.3051 0.069 Uiso 0.745(7) 1 calc R U P A 1
C63 C 0.4233(6) 0.2283(7) 0.3683(7) 0.060(3) Uani 0.745(7) 1 d D . P A 1
H86 H 0.3638 0.2007 0.3553 0.091 Uiso 0.745(7) 1 calc R U P A 1
H87 H 0.4256 0.2321 0.4117 0.091 Uiso 0.745(7) 1 calc R U P A 1
H88 H 0.4138 0.2710 0.3505 0.091 Uiso 0.745(7) 1 calc R U P A 1
C64 C 1.115(2) 0.206(2) 0.362(3) 0.098(12) Uani 0.255(7) 1 d D U P A 2
H89 H 1.1676 0.1776 0.3443 0.147 Uiso 0.255(7) 1 calc R U P A 2
H90 H 1.1308 0.2505 0.3517 0.147 Uiso 0.255(7) 1 calc R U P A 2
H91 H 1.1184 0.2007 0.4051 0.147 Uiso 0.255(7) 1 calc R U P A 2
C65 C 1.0069(15) 0.1887(12) 0.3375(11) 0.091(7) Uani 0.255(7) 1 d D U P A 2
H92 H 0.9944 0.1430 0.3468 0.109 Uiso 0.255(7) 1 calc R U P A 2
H93 H 1.0067 0.1926 0.2937 0.109 Uiso 0.255(7) 1 calc R U P A 2
C66 C 0.9150(16) 0.227(3) 0.359(3) 0.079(10) Uani 0.255(7) 1 d D U P A 2
H94 H 0.9180 0.2702 0.3414 0.095 Uiso 0.255(7) 1 calc R U P A 2
H95 H 0.9238 0.2312 0.4025 0.095 Uiso 0.255(7) 1 calc R U P A 2
C67 C 0.8066(15) 0.1992(10) 0.3441(10) 0.079(6) Uani 0.255(7) 1 d D U P A 2
H96 H 0.7933 0.2005 0.3004 0.094 Uiso 0.255(7) 1 calc R U P A 2
H97 H 0.8064 0.1536 0.3564 0.094 Uiso 0.255(7) 1 calc R U P A 2
C68 C 0.7188(14) 0.2324(10) 0.3724(10) 0.062(6) Uani 0.255(7) 1 d D U P A 2
H98 H 0.7237 0.2789 0.3638 0.075 Uiso 0.255(7) 1 calc R U P A 2
H99 H 0.7278 0.2270 0.4161 0.075 Uiso 0.255(7) 1 calc R U P A 2
C69 C 0.6107(14) 0.2095(11) 0.3529(11) 0.069(6) Uani 0.255(7) 1 d D U P A 2
H100 H 0.6019 0.2148 0.3092 0.082 Uiso 0.255(7) 1 calc R U P A 2
H101 H 0.6059 0.1631 0.3616 0.082 Uiso 0.255(7) 1 calc R U P A 2
C70 C 0.5212(15) 0.2429(10) 0.3811(10) 0.080(6) Uani 0.255(7) 1 d D U P A 2
H102 H 0.5283 0.2896 0.3743 0.096 Uiso 0.255(7) 1 calc R U P A 2
H103 H 0.5276 0.2355 0.4245 0.096 Uiso 0.255(7) 1 calc R U P A 2
C71 C 0.4120(19) 0.222(3) 0.359(3) 0.101(15) Uani 0.255(7) 1 d D U P A 2
H104 H 0.3582 0.2462 0.3793 0.151 Uiso 0.255(7) 1 calc R U P A 2
H105 H 0.4038 0.2304 0.3158 0.151 Uiso 0.255(7) 1 calc R U P A 2
H106 H 0.4031 0.1761 0.3661 0.151 Uiso 0.255(7) 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 C33 1.515(5) . ?
C1 C6 1.516(5) . ?
C1 H1 0.9900 . ?
C1 H2 0.9900 . ?
C2 C9 1.519(5) . ?
C2 C12 1.520(5) . ?
C2 H3 0.9900 . ?
C2 H4 0.9900 . ?
C3 C18 1.512(5) . ?
C3 C15 1.532(5) . ?
C3 H5 0.9900 . ?
C3 H6 0.9900 . ?
C4 C21 1.517(5) . ?
C4 C24 1.523(5) . ?
C4 H7 0.9900 . ?
C4 H8 0.9900 . ?
C5 C30 1.514(5) . ?
C5 C27 1.526(5) . ?
C5 H9 0.9900 . ?
C5 H10 0.9900 . ?
C6 C7 1.390(5) . ?
C6 C11 1.391(5) . ?
C7 C8 1.389(5) . ?
C7 H11 0.9500 . ?
C8 O1 1.386(4) . ?
C8 C9 1.396(5) . ?
C9 C10 1.395(5) . ?
C10 C11 1.392(5) . ?
C10 H12 0.9500 . ?
C11 O2 1.384(4) . ?
C12 C13 1.387(5) . ?
C12 C17 1.387(5) . ?
C13 C14 1.394(5) . ?
C13 H13 0.9500 . ?
C14 O3 1.380(4) . ?
C14 C15 1.386(5) . ?
C15 C16 1.382(5) . ?
C16 C17 1.394(5) . ?
C16 H14 0.9500 . ?
C17 O4 1.393(4) . ?
C18 C19 1.385(5) . ?
C18 C23 1.394(5) . ?
C19 C20 1.397(5) . ?
C19 H15 0.9500 . ?
C20 O5 1.377(4) . ?
C20 C21 1.394(5) . ?
C21 C22 1.387(5) . ?
C22 C23 1.388(5) . ?
C22 H16 0.9500 . ?
C23 O6 1.386(4) . ?
C24 C29 1.383(5) . ?
C24 C25 1.398(5) . ?
C25 C26 1.386(5) . ?
C25 H17 0.9500 . ?
C26 C27 1.378(5) . ?
C26 O7 1.393(4) . ?
C27 C28 1.392(5) . ?
C28 C29 1.393(5) . ?
C28 H18 0.9500 . ?
C29 O8 1.379(4) . ?
C30 C31 1.385(5) . ?
C30 C35 1.397(5) . ?
C31 C32 1.392(5) . ?
C31 H19 0.9500 . ?
C32 O9 1.381(4) . ?
C32 C33 1.393(5) . ?
C33 C34 1.391(5) . ?
C34 C35 1.382(5) . ?
C34 H20 0.9500 . ?
C35 O10 1.380(4) . ?
O1 C36 1.427(4) . ?
C36 C37 1.506(5) . ?
C36 H21 0.9900 . ?
C36 H22 0.9900 . ?
C37 H23 0.9800 . ?
C37 H24 0.9800 . ?
C37 H25 0.9800 . ?
O2 C38 1.424(4) . ?
C38 C39 1.494(5) . ?
C38 H26 0.9900 . ?
C38 H27 0.9900 . ?
C39 H28 0.9800 . ?
C39 H29 0.9800 . ?
C39 H30 0.9800 . ?
O3 C40 1.427(5) . ?
C40 C41 1.497(6) . ?
C40 H31 0.9900 . ?
C40 H32 0.9900 . ?
C41 H33 0.9800 . ?
C41 H34 0.9800 . ?
C41 H35 0.9800 . ?
O4 C42 1.417(5) . ?
C42 C43 1.511(6) . ?
C42 H36 0.9900 . ?
C42 H37 0.9900 . ?
C43 H38 0.9800 . ?
C43 H39 0.9800 . ?
C43 H40 0.9800 . ?
O5 C44 1.430(4) . ?
C44 C45 1.484(5) . ?
C44 H41 0.9900 . ?
C44 H42 0.9900 . ?
C45 H43 0.9800 . ?
C45 H44 0.9800 . ?
C45 H45 0.9800 . ?
O6 C46 1.423(5) . ?
C46 C47 1.510(6) . ?
C46 H46 0.9900 . ?
C46 H47 0.9900 . ?
C47 H48 0.9800 . ?
C47 H49 0.9800 . ?
C47 H50 0.9800 . ?
O7 C48 1.410(4) . ?
C48 C49 1.516(6) . ?
C48 H51 0.9900 . ?
C48 H52 0.9900 . ?
C49 H53 0.9800 . ?
C49 H54 0.9800 . ?
C49 H55 0.9800 . ?
O8 C50 1.435(4) . ?
C50 C51 1.481(6) . ?
C50 H56 0.9900 . ?
C50 H57 0.9900 . ?
C51 H58 0.9800 . ?
C51 H59 0.9800 . ?
C51 H60 0.9800 . ?
O9 C52 1.428(4) . ?
C52 C53 1.491(5) . ?
C52 H61 0.9900 . ?
C52 H62 0.9900 . ?
C53 H63 0.9800 . ?
C53 H64 0.9800 . ?
C53 H65 0.9800 . ?
O10 C54 1.422(5) . ?
C54 C55 1.509(6) . ?
C54 H66 0.9900 . ?
C54 H67 0.9900 . ?
C55 H68 0.9800 . ?
C55 H69 0.9800 . ?
C55 H70 0.9800 . ?
C56 C57 1.489(12) . ?
C56 H71 0.9800 . ?
C56 H72 0.9800 . ?
C56 H73 0.9800 . ?
C57 C58 1.520(13) . ?
C57 H74 0.9900 . ?
C57 H75 0.9900 . ?
C58 C59 1.510(11) . ?
C58 H76 0.9900 . ?
C58 H77 0.9900 . ?
C59 C60 1.485(8) . ?
C59 H78 0.9900 . ?
C59 H79 0.9900 . ?
C60 C61 1.498(8) . ?
C60 H80 0.9900 . ?
C60 H81 0.9900 . ?
C61 C62 1.494(8) . ?
C61 H82 0.9900 . ?
C61 H83 0.9900 . ?
C62 C63 1.504(13) . ?
C62 H84 0.9900 . ?
C62 H85 0.9900 . ?
C63 H86 0.9800 . ?
C63 H87 0.9800 . ?
C63 H88 0.9800 . ?
C64 C65 1.49(2) . ?
C64 H89 0.9800 . ?
C64 H90 0.9800 . ?
C64 H91 0.9800 . ?
C65 C66 1.50(2) . ?
C65 H92 0.9900 . ?
C65 H93 0.9900 . ?
C66 C67 1.50(2) . ?
C66 H94 0.9900 . ?
C66 H95 0.9900 . ?
C67 C68 1.476(16) . ?
C67 H96 0.9900 . ?
C67 H97 0.9900 . ?
C68 C69 1.493(17) . ?
C68 H98 0.9900 . ?
C68 H99 0.9900 . ?
C69 C70 1.492(17) . ?
C69 H100 0.9900 . ?
C69 H101 0.9900 . ?
C70 C71 1.51(2) . ?
C70 H102 0.9900 . ?
C70 H103 0.9900 . ?
C71 H104 0.9800 . ?
C71 H105 0.9800 . ?
C71 H106 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
C33 C1 C6 110.5(3) . . ?
C33 C1 H1 109.5 . . ?
C6 C1 H1 109.5 . . ?
C33 C1 H2 109.5 . . ?
C6 C1 H2 109.5 . . ?
H1 C1 H2 108.1 . . ?
C9 C2 C12 113.9(3) . . ?
C9 C2 H3 108.8 . . ?
C12 C2 H3 108.8 . . ?
C9 C2 H4 108.8 . . ?
C12 C2 H4 108.8 . . ?
H3 C2 H4 107.7 . . ?
C18 C3 C15 110.0(3) . . ?
C18 C3 H5 109.7 . . ?
C15 C3 H5 109.7 . . ?
C18 C3 H6 109.7 . . ?
C15 C3 H6 109.7 . . ?
H5 C3 H6 108.2 . . ?
C21 C4 C24 112.2(3) . . ?
C21 C4 H7 109.2 . . ?
C24 C4 H7 109.2 . . ?
C21 C4 H8 109.2 . . ?
C24 C4 H8 109.2 . . ?
H7 C4 H8 107.9 . . ?
C30 C5 C27 112.1(3) . . ?
C30 C5 H9 109.2 . . ?
C27 C5 H9 109.2 . . ?
C30 C5 H10 109.2 . . ?
C27 C5 H10 109.2 . . ?
H9 C5 H10 107.9 . . ?
C7 C6 C11 118.2(3) . . ?
C7 C6 C1 120.2(3) . . ?
C11 C6 C1 121.6(3) . . ?
C8 C7 C6 121.9(3) . . ?
C8 C7 H11 119.0 . . ?
C6 C7 H11 119.0 . . ?
O1 C8 C7 123.9(3) . . ?
O1 C8 C9 116.3(3) . . ?
C7 C8 C9 119.8(3) . . ?
C10 C9 C8 118.3(3) . . ?
C10 C9 C2 120.3(3) . . ?
C8 C9 C2 121.4(3) . . ?
C11 C10 C9 121.3(3) . . ?
C11 C10 H12 119.3 . . ?
C9 C10 H12 119.3 . . ?
O2 C11 C6 116.0(3) . . ?
O2 C11 C10 123.7(3) . . ?
C6 C11 C10 120.3(3) . . ?
C13 C12 C17 118.6(3) . . ?
C13 C12 C2 120.3(3) . . ?
C17 C12 C2 121.1(3) . . ?
C12 C13 C14 121.3(3) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
O3 C14 C15 116.8(3) . . ?
O3 C14 C13 123.3(3) . . ?
C15 C14 C13 119.9(3) . . ?
C16 C15 C14 118.9(3) . . ?
C16 C15 C3 120.1(3) . . ?
C14 C15 C3 120.9(3) . . ?
C15 C16 C17 121.4(3) . . ?
C15 C16 H14 119.3 . . ?
C17 C16 H14 119.3 . . ?
C12 C17 O4 117.1(3) . . ?
C12 C17 C16 120.0(3) . . ?
O4 C17 C16 123.0(3) . . ?
C19 C18 C23 118.3(3) . . ?
C19 C18 C3 119.8(3) . . ?
C23 C18 C3 121.8(3) . . ?
C18 C19 C20 121.4(3) . . ?
C18 C19 H15 119.3 . . ?
C20 C19 H15 119.3 . . ?
O5 C20 C21 116.4(3) . . ?
O5 C20 C19 123.5(3) . . ?
C21 C20 C19 120.1(3) . . ?
C22 C21 C20 118.4(3) . . ?
C22 C21 C4 120.6(3) . . ?
C20 C21 C4 121.0(3) . . ?
C21 C22 C23 121.3(3) . . ?
C21 C22 H16 119.3 . . ?
C23 C22 H16 119.3 . . ?
O6 C23 C22 123.8(3) . . ?
O6 C23 C18 115.6(3) . . ?
C22 C23 C18 120.5(3) . . ?
C29 C24 C25 118.7(3) . . ?
C29 C24 C4 121.2(3) . . ?
C25 C24 C4 120.1(3) . . ?
C26 C25 C24 120.5(3) . . ?
C26 C25 H17 119.8 . . ?
C24 C25 H17 119.8 . . ?
C27 C26 C25 120.9(3) . . ?
C27 C26 O7 116.2(3) . . ?
C25 C26 O7 122.9(3) . . ?
C26 C27 C28 118.7(3) . . ?
C26 C27 C5 121.2(3) . . ?
C28 C27 C5 120.0(3) . . ?
C27 C28 C29 120.7(3) . . ?
C27 C28 H18 119.7 . . ?
C29 C28 H18 119.7 . . ?
O8 C29 C24 116.2(3) . . ?
O8 C29 C28 123.4(3) . . ?
C24 C29 C28 120.4(3) . . ?
C31 C30 C35 118.7(3) . . ?
C31 C30 C5 120.2(3) . . ?
C35 C30 C5 120.8(3) . . ?
C30 C31 C32 121.1(3) . . ?
C30 C31 H19 119.4 . . ?
C32 C31 H19 119.4 . . ?
O9 C32 C31 123.8(3) . . ?
O9 C32 C33 116.1(3) . . ?
C31 C32 C33 120.1(3) . . ?
C34 C33 C32 118.5(3) . . ?
C34 C33 C1 120.6(3) . . ?
C32 C33 C1 120.8(3) . . ?
C35 C34 C33 121.4(3) . . ?
C35 C34 H20 119.3 . . ?
C33 C34 H20 119.3 . . ?
O10 C35 C34 123.5(3) . . ?
O10 C35 C30 116.4(3) . . ?
C34 C35 C30 120.1(3) . . ?
C8 O1 C36 117.4(3) . . ?
O1 C36 C37 107.9(3) . . ?
O1 C36 H21 110.1 . . ?
C37 C36 H21 110.1 . . ?
O1 C36 H22 110.1 . . ?
C37 C36 H22 110.1 . . ?
H21 C36 H22 108.4 . . ?
C36 C37 H23 109.5 . . ?
C36 C37 H24 109.5 . . ?
H23 C37 H24 109.5 . . ?
C36 C37 H25 109.5 . . ?
H23 C37 H25 109.5 . . ?
H24 C37 H25 109.5 . . ?
C11 O2 C38 118.1(3) . . ?
O2 C38 C39 108.2(3) . . ?
O2 C38 H26 110.1 . . ?
C39 C38 H26 110.1 . . ?
O2 C38 H27 110.1 . . ?
C39 C38 H27 110.1 . . ?
H26 C38 H27 108.4 . . ?
C38 C39 H28 109.5 . . ?
C38 C39 H29 109.5 . . ?
H28 C39 H29 109.5 . . ?
C38 C39 H30 109.5 . . ?
H28 C39 H30 109.5 . . ?
H29 C39 H30 109.5 . . ?
C14 O3 C40 118.0(3) . . ?
O3 C40 C41 108.0(3) . . ?
O3 C40 H31 110.1 . . ?
C41 C40 H31 110.1 . . ?
O3 C40 H32 110.1 . . ?
C41 C40 H32 110.1 . . ?
H31 C40 H32 108.4 . . ?
C40 C41 H33 109.5 . . ?
C40 C41 H34 109.5 . . ?
H33 C41 H34 109.5 . . ?
C40 C41 H35 109.5 . . ?
H33 C41 H35 109.5 . . ?
H34 C41 H35 109.5 . . ?
C17 O4 C42 118.4(3) . . ?
O4 C42 C43 108.6(3) . . ?
O4 C42 H36 110.0 . . ?
C43 C42 H36 110.0 . . ?
O4 C42 H37 110.0 . . ?
C43 C42 H37 110.0 . . ?
H36 C42 H37 108.4 . . ?
C42 C43 H38 109.5 . . ?
C42 C43 H39 109.5 . . ?
H38 C43 H39 109.5 . . ?
C42 C43 H40 109.5 . . ?
H38 C43 H40 109.5 . . ?
H39 C43 H40 109.5 . . ?
C20 O5 C44 117.6(3) . . ?
O5 C44 C45 108.3(3) . . ?
O5 C44 H41 110.0 . . ?
C45 C44 H41 110.0 . . ?
O5 C44 H42 110.0 . . ?
C45 C44 H42 110.0 . . ?
H41 C44 H42 108.4 . . ?
C44 C45 H43 109.5 . . ?
C44 C45 H44 109.5 . . ?
H43 C45 H44 109.5 . . ?
C44 C45 H45 109.5 . . ?
H43 C45 H45 109.5 . . ?
H44 C45 H45 109.5 . . ?
C23 O6 C46 117.9(3) . . ?
O6 C46 C47 107.4(3) . . ?
O6 C46 H46 110.2 . . ?
C47 C46 H46 110.2 . . ?
O6 C46 H47 110.2 . . ?
C47 C46 H47 110.2 . . ?
H46 C46 H47 108.5 . . ?
C46 C47 H48 109.5 . . ?
C46 C47 H49 109.5 . . ?
H48 C47 H49 109.5 . . ?
C46 C47 H50 109.5 . . ?
H48 C47 H50 109.5 . . ?
H49 C47 H50 109.5 . . ?
C26 O7 C48 117.4(3) . . ?
O7 C48 C49 107.1(3) . . ?
O7 C48 H51 110.3 . . ?
C49 C48 H51 110.3 . . ?
O7 C48 H52 110.3 . . ?
C49 C48 H52 110.3 . . ?
H51 C48 H52 108.5 . . ?
C48 C49 H53 109.5 . . ?
C48 C49 H54 109.5 . . ?
H53 C49 H54 109.5 . . ?
C48 C49 H55 109.5 . . ?
H53 C49 H55 109.5 . . ?
H54 C49 H55 109.5 . . ?
C29 O8 C50 118.1(3) . . ?
O8 C50 C51 108.2(3) . . ?
O8 C50 H56 110.1 . . ?
C51 C50 H56 110.1 . . ?
O8 C50 H57 110.1 . . ?
C51 C50 H57 110.1 . . ?
H56 C50 H57 108.4 . . ?
C50 C51 H58 109.5 . . ?
C50 C51 H59 109.5 . . ?
H58 C51 H59 109.5 . . ?
C50 C51 H60 109.5 . . ?
H58 C51 H60 109.5 . . ?
H59 C51 H60 109.5 . . ?
C32 O9 C52 118.4(3) . . ?
O9 C52 C53 108.1(3) . . ?
O9 C52 H61 110.1 . . ?
C53 C52 H61 110.1 . . ?
O9 C52 H62 110.1 . . ?
C53 C52 H62 110.1 . . ?
H61 C52 H62 108.4 . . ?
C52 C53 H63 109.5 . . ?
C52 C53 H64 109.5 . . ?
H63 C53 H64 109.5 . . ?
C52 C53 H65 109.5 . . ?
H63 C53 H65 109.5 . . ?
H64 C53 H65 109.5 . . ?
C35 O10 C54 117.5(3) . . ?
O10 C54 C55 107.3(4) . . ?
O10 C54 H66 110.3 . . ?
C55 C54 H66 110.3 . . ?
O10 C54 H67 110.3 . . ?
C55 C54 H67 110.3 . . ?
H66 C54 H67 108.5 . . ?
C54 C55 H68 109.5 . . ?
C54 C55 H69 109.5 . . ?
H68 C55 H69 109.5 . . ?
C54 C55 H70 109.5 . . ?
H68 C55 H70 109.5 . . ?
H69 C55 H70 109.5 . . ?
C57 C56 H71 109.5 . . ?
C57 C56 H72 109.5 . . ?
H71 C56 H72 109.5 . . ?
C57 C56 H73 109.5 . . ?
H71 C56 H73 109.5 . . ?
H72 C56 H73 109.5 . . ?
C56 C57 C58 115.3(9) . . ?
C56 C57 H74 108.4 . . ?
C58 C57 H74 108.4 . . ?
C56 C57 H75 108.4 . . ?
C58 C57 H75 108.4 . . ?
H74 C57 H75 107.5 . . ?
C59 C58 C57 115.9(11) . . ?
C59 C58 H76 108.3 . . ?
C57 C58 H76 108.3 . . ?
C59 C58 H77 108.3 . . ?
C57 C58 H77 108.3 . . ?
H76 C58 H77 107.4 . . ?
C60 C59 C58 116.6(8) . . ?
C60 C59 H78 108.1 . . ?
C58 C59 H78 108.1 . . ?
C60 C59 H79 108.1 . . ?
C58 C59 H79 108.1 . . ?
H78 C59 H79 107.3 . . ?
C59 C60 C61 114.3(6) . . ?
C59 C60 H80 108.7 . . ?
C61 C60 H80 108.7 . . ?
C59 C60 H81 108.7 . . ?
C61 C60 H81 108.7 . . ?
H80 C60 H81 107.6 . . ?
C62 C61 C60 115.6(6) . . ?
C62 C61 H82 108.4 . . ?
C60 C61 H82 108.4 . . ?
C62 C61 H83 108.4 . . ?
C60 C61 H83 108.4 . . ?
H82 C61 H83 107.4 . . ?
C61 C62 C63 114.3(7) . . ?
C61 C62 H84 108.7 . . ?
C63 C62 H84 108.7 . . ?
C61 C62 H85 108.7 . . ?
C63 C62 H85 108.7 . . ?
H84 C62 H85 107.6 . . ?
C62 C63 H86 109.5 . . ?
C62 C63 H87 109.5 . . ?
H86 C63 H87 109.5 . . ?
C62 C63 H88 109.5 . . ?
H86 C63 H88 109.5 . . ?
H87 C63 H88 109.5 . . ?
C65 C64 H89 109.5 . . ?
C65 C64 H90 109.5 . . ?
H89 C64 H90 109.5 . . ?
C65 C64 H91 109.5 . . ?
H89 C64 H91 109.5 . . ?
H90 C64 H91 109.5 . . ?
C64 C65 C66 118(2) . . ?
C64 C65 H92 107.9 . . ?
C66 C65 H92 107.9 . . ?
C64 C65 H93 107.9 . . ?
C66 C65 H93 107.9 . . ?
H92 C65 H93 107.2 . . ?
C65 C66 C67 116(3) . . ?
C65 C66 H94 108.3 . . ?
C67 C66 H94 108.3 . . ?
C65 C66 H95 108.3 . . ?
C67 C66 H95 108.3 . . ?
H94 C66 H95 107.4 . . ?
C68 C67 C66 114.8(19) . . ?
C68 C67 H96 108.6 . . ?
C66 C67 H96 108.6 . . ?
C68 C67 H97 108.6 . . ?
C66 C67 H97 108.6 . . ?
H96 C67 H97 107.5 . . ?
C67 C68 C69 114.6(16) . . ?
C67 C68 H98 108.6 . . ?
C69 C68 H98 108.6 . . ?
C67 C68 H99 108.6 . . ?
C69 C68 H99 108.6 . . ?
H98 C68 H99 107.6 . . ?
C70 C69 C68 115.1(17) . . ?
C70 C69 H100 108.5 . . ?
C68 C69 H100 108.5 . . ?
C70 C69 H101 108.5 . . ?
C68 C69 H101 108.5 . . ?
H100 C69 H101 107.5 . . ?
C69 C70 C71 115(3) . . ?
C69 C70 H102 108.6 . . ?
C71 C70 H102 108.6 . . ?
C69 C70 H103 108.6 . . ?
C71 C70 H103 108.6 . . ?
H102 C70 H103 107.5 . . ?
C70 C71 H104 109.5 . . ?
C70 C71 H105 109.5 . . ?
H104 C71 H105 109.5 . . ?
C70 C71 H106 109.5 . . ?
H104 C71 H106 109.5 . . ?
H105 C71 H106 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
C33 C1 C6 C7 91.8(4) . . . . ?
C33 C1 C6 C11 -85.8(4) . . . . ?
C11 C6 C7 C8 0.9(5) . . . . ?
C1 C6 C7 C8 -176.8(3) . . . . ?
C6 C7 C8 O1 176.9(3) . . . . ?
C6 C7 C8 C9 -2.9(5) . . . . ?
O1 C8 C9 C10 -177.6(3) . . . . ?
C7 C8 C9 C10 2.2(5) . . . . ?
O1 C8 C9 C2 2.4(5) . . . . ?
C7 C8 C9 C2 -177.8(3) . . . . ?
C12 C2 C9 C10 88.2(4) . . . . ?
C12 C2 C9 C8 -91.8(4) . . . . ?
C8 C9 C10 C11 0.3(5) . . . . ?
C2 C9 C10 C11 -179.6(3) . . . . ?
C7 C6 C11 O2 -178.9(3) . . . . ?
C1 C6 C11 O2 -1.3(5) . . . . ?
C7 C6 C11 C10 1.7(5) . . . . ?
C1 C6 C11 C10 179.3(3) . . . . ?
C9 C10 C11 O2 178.4(3) . . . . ?
C9 C10 C11 C6 -2.3(5) . . . . ?
C9 C2 C12 C13 92.0(4) . . . . ?
C9 C2 C12 C17 -88.4(4) . . . . ?
C17 C12 C13 C14 0.5(5) . . . . ?
C2 C12 C13 C14 -179.9(3) . . . . ?
C12 C13 C14 O3 178.8(3) . . . . ?
C12 C13 C14 C15 0.5(5) . . . . ?
O3 C14 C15 C16 -179.8(3) . . . . ?
C13 C14 C15 C16 -1.3(5) . . . . ?
O3 C14 C15 C3 -4.1(5) . . . . ?
C13 C14 C15 C3 174.4(3) . . . . ?
C18 C3 C15 C16 83.5(4) . . . . ?
C18 C3 C15 C14 -92.1(4) . . . . ?
C14 C15 C16 C17 1.2(5) . . . . ?
C3 C15 C16 C17 -174.5(3) . . . . ?
C13 C12 C17 O4 179.9(3) . . . . ?
C2 C12 C17 O4 0.4(5) . . . . ?
C13 C12 C17 C16 -0.6(5) . . . . ?
C2 C12 C17 C16 179.8(3) . . . . ?
C15 C16 C17 C12 -0.2(5) . . . . ?
C15 C16 C17 O4 179.2(3) . . . . ?
C15 C3 C18 C19 86.8(4) . . . . ?
C15 C3 C18 C23 -89.2(4) . . . . ?
C23 C18 C19 C20 1.8(5) . . . . ?
C3 C18 C19 C20 -174.4(3) . . . . ?
C18 C19 C20 O5 178.7(3) . . . . ?
C18 C19 C20 C21 -2.0(5) . . . . ?
O5 C20 C21 C22 179.8(3) . . . . ?
C19 C20 C21 C22 0.4(5) . . . . ?
O5 C20 C21 C4 -0.8(5) . . . . ?
C19 C20 C21 C4 179.8(3) . . . . ?
C24 C4 C21 C22 93.8(4) . . . . ?
C24 C4 C21 C20 -85.6(4) . . . . ?
C20 C21 C22 C23 1.3(5) . . . . ?
C4 C21 C22 C23 -178.1(3) . . . . ?
C21 C22 C23 O6 179.0(3) . . . . ?
C21 C22 C23 C18 -1.4(5) . . . . ?
C19 C18 C23 O6 179.5(3) . . . . ?
C3 C18 C23 O6 -4.4(5) . . . . ?
C19 C18 C23 C22 -0.1(5) . . . . ?
C3 C18 C23 C22 176.0(3) . . . . ?
C21 C4 C24 C29 -87.7(4) . . . . ?
C21 C4 C24 C25 92.4(4) . . . . ?
C29 C24 C25 C26 0.4(5) . . . . ?
C4 C24 C25 C26 -179.7(3) . . . . ?
C24 C25 C26 C27 -2.4(5) . . . . ?
C24 C25 C26 O7 178.7(3) . . . . ?
C25 C26 C27 C28 2.9(5) . . . . ?
O7 C26 C27 C28 -178.2(3) . . . . ?
C25 C26 C27 C5 -178.6(3) . . . . ?
O7 C26 C27 C5 0.3(5) . . . . ?
C30 C5 C27 C26 -93.2(4) . . . . ?
C30 C5 C27 C28 85.3(4) . . . . ?
C26 C27 C28 C29 -1.4(5) . . . . ?
C5 C27 C28 C29 -179.9(3) . . . . ?
C25 C24 C29 O8 -179.8(3) . . . . ?
C4 C24 C29 O8 0.3(5) . . . . ?
C25 C24 C29 C28 1.1(5) . . . . ?
C4 C24 C29 C28 -178.8(3) . . . . ?
C27 C28 C29 O8 -179.7(3) . . . . ?
C27 C28 C29 C24 -0.6(5) . . . . ?
C27 C5 C30 C31 86.0(4) . . . . ?
C27 C5 C30 C35 -89.2(4) . . . . ?
C35 C30 C31 C32 0.6(5) . . . . ?
C5 C30 C31 C32 -174.6(3) . . . . ?
C30 C31 C32 O9 -179.3(3) . . . . ?
C30 C31 C32 C33 0.3(5) . . . . ?
O9 C32 C33 C34 177.7(3) . . . . ?
C31 C32 C33 C34 -1.9(5) . . . . ?
O9 C32 C33 C1 -5.4(5) . . . . ?
C31 C32 C33 C1 175.0(3) . . . . ?
C6 C1 C33 C34 90.8(4) . . . . ?
C6 C1 C33 C32 -86.1(4) . . . . ?
C32 C33 C34 C35 2.8(5) . . . . ?
C1 C33 C34 C35 -174.1(3) . . . . ?
C33 C34 C35 O10 179.3(3) . . . . ?
C33 C34 C35 C30 -2.0(5) . . . . ?
C31 C30 C35 O10 179.1(3) . . . . ?
C5 C30 C35 O10 -5.8(5) . . . . ?
C31 C30 C35 C34 0.3(5) . . . . ?
C5 C30 C35 C34 175.4(3) . . . . ?
C7 C8 O1 C36 -4.7(5) . . . . ?
C9 C8 O1 C36 175.1(3) . . . . ?
C8 O1 C36 C37 -168.3(3) . . . . ?
C6 C11 O2 C38 -179.9(3) . . . . ?
C10 C11 O2 C38 -0.6(5) . . . . ?
C11 O2 C38 C39 -178.5(3) . . . . ?
C15 C14 O3 C40 -168.7(3) . . . . ?
C13 C14 O3 C40 12.9(5) . . . . ?
C14 O3 C40 C41 171.3(4) . . . . ?
C12 C17 O4 C42 177.6(3) . . . . ?
C16 C17 O4 C42 -1.8(5) . . . . ?
C17 O4 C42 C43 -173.5(3) . . . . ?
C21 C20 O5 C44 -174.6(3) . . . . ?
C19 C20 O5 C44 4.8(5) . . . . ?
C20 O5 C44 C45 -176.8(3) . . . . ?
C22 C23 O6 C46 -6.7(5) . . . . ?
C18 C23 O6 C46 173.8(3) . . . . ?
C23 O6 C46 C47 -177.5(3) . . . . ?
C27 C26 O7 C48 -179.8(3) . . . . ?
C25 C26 O7 C48 -0.9(5) . . . . ?
C26 O7 C48 C49 -178.6(3) . . . . ?
C24 C29 O8 C50 179.5(3) . . . . ?
C28 C29 O8 C50 -1.4(5) . . . . ?
C29 O8 C50 C51 176.8(3) . . . . ?
C31 C32 O9 C52 -0.9(5) . . . . ?
C33 C32 O9 C52 179.5(3) . . . . ?
C32 O9 C52 C53 172.7(3) . . . . ?
C34 C35 O10 C54 -16.0(5) . . . . ?
C30 C35 O10 C54 165.2(3) . . . . ?
C35 O10 C54 C55 -177.1(3) . . . . ?
C56 C57 C58 C59 -178.8(11) . . . . ?
C57 C58 C59 C60 -178.2(9) . . . . ?
C58 C59 C60 C61 171.3(9) . . . . ?
C59 C60 C61 C62 178.0(6) . . . . ?
C60 C61 C62 C63 177.5(8) . . . . ?
C64 C65 C66 C67 -167(4) . . . . ?
C65 C66 C67 C68 172(4) . . . . ?
C66 C67 C68 C69 174(3) . . . . ?
C67 C68 C69 C70 -180(2) . . . . ?
C68 C69 C70 C71 177(3) . . . . ?

_refine_diff_density_max         0.256
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.059



####################################################################### 
# 
# 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_ogp5c16
_database_code_depnum_ccdc_archive 'CCDC 1554934'
_audit_update_record             
;
2017-06-08 deposited with the CCDC.
2017-07-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            pillar[5]arene_hexadecane
_chemical_melting_point          ?
_chemical_formula_moiety         C63.52H86.98Cl3O10
_chemical_formula_sum            'C63.52 H86.98 Cl3 O10'
_chemical_formula_weight         1116.90

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

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

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

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

_cell_length_a                   12.3726(9)
_cell_length_b                   32.286(2)
_cell_length_c                   31.310(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.977(2)
_cell_angle_gamma                90
_cell_volume                     12439.0(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    93
_cell_measurement_reflns_used    44656
_cell_measurement_theta_min      3.014
_cell_measurement_theta_max      24.999

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_F_000             4793
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.202
_shelx_estimated_absorpt_T_min   0.923
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6869
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'CrystalClear (Rigaku/MSC Inc., 2006)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Mercury (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 14.4613
_diffrn_reflns_number            111739
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         3.014
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             21837
_reflns_number_gt                16743
_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       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  ORTEP-3
_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)+(0.1219P)²+8.2646P] 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         21837
_refine_ls_number_parameters     2065
_refine_ls_number_restraints     1022
_refine_ls_R_factor_all          0.0982
_refine_ls_R_factor_gt           0.0803
_refine_ls_wR_factor_ref         0.2327
_refine_ls_wR_factor_gt          0.2081
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.0505(3) 1.02072(10) 0.16552(9) 0.0376(7) Uani 1 1 d . . . . .
H1 H 1.1119 1.0219 0.1476 0.045 Uiso 1 1 calc R U . . .
H2 H 0.9822 1.0210 0.1460 0.045 Uiso 1 1 calc R U . . .
C2 C 1.0670(2) 1.16267(9) 0.28176(9) 0.0349(6) Uani 1 1 d . . . . .
H3 H 0.9986 1.1788 0.2777 0.042 Uiso 1 1 calc R U . . .
H4 H 1.1279 1.1815 0.2774 0.042 Uiso 1 1 calc R U . . .
C3 C 1.1275(2) 1.08837(9) 0.45234(9) 0.0305(6) Uani 1 1 d . . . . .
H5 H 1.0680 1.0971 0.4691 0.037 Uiso 1 1 calc R U . . .
H6 H 1.1969 1.0978 0.4679 0.037 Uiso 1 1 calc R U . . .
C4 C 1.1290(2) 0.90733(9) 0.44260(9) 0.0342(6) Uani 1 1 d . . . . .
H7 H 1.1980 0.8964 0.4572 0.041 Uiso 1 1 calc R U . . .
H8 H 1.0687 0.8964 0.4578 0.041 Uiso 1 1 calc R U . . .
C5 C 1.0775(3) 0.86424(10) 0.26065(9) 0.0379(7) Uani 1 1 d . . . . .
H9 H 1.0115 0.8473 0.2534 0.046 Uiso 1 1 calc R U . . .
H10 H 1.1406 0.8484 0.2524 0.046 Uiso 1 1 calc R U . . .
C6 C 1.0538(2) 1.05881(9) 0.19413(9) 0.0332(6) Uani 1 1 d . . . . .
C7 C 0.9593(2) 1.07536(9) 0.20798(9) 0.0328(6) Uani 1 1 d . . . . .
C8 C 0.9644(2) 1.10934(9) 0.23503(9) 0.0335(6) Uani 1 1 d . . . . .
H11 H 0.8992 1.1203 0.2440 0.040 Uiso 1 1 calc R U . . .
C9 C 1.0630(2) 1.12772(9) 0.24929(9) 0.0319(6) Uani 1 1 d . . . . .
C10 C 1.1576(2) 1.11176(9) 0.23484(9) 0.0342(7) Uani 1 1 d . . . . .
C11 C 1.1525(2) 1.07747(9) 0.20792(9) 0.0336(6) Uani 1 1 d . . . . .
H12 H 1.2176 1.0666 0.1988 0.040 Uiso 1 1 calc R U . . .
C12 C 1.0821(2) 1.14521(8) 0.32703(9) 0.0303(6) Uani 1 1 d . . . . .
C13 C 0.9936(2) 1.13591(9) 0.34903(9) 0.0310(6) Uani 1 1 d . . . . .
C14 C 1.0084(2) 1.11827(9) 0.38971(9) 0.0311(6) Uani 1 1 d . . . . .
H13 H 0.9473 1.1125 0.4047 0.037 Uiso 1 1 calc R U . . .
C15 C 1.1127(2) 1.10901(8) 0.40856(9) 0.0279(6) Uani 1 1 d . . . . .
C16 C 1.2009(2) 1.11743(8) 0.38604(9) 0.0289(6) Uani 1 1 d . . . . .
C17 C 1.1853(2) 1.13628(9) 0.34599(9) 0.0317(6) Uani 1 1 d . . . . .
H14 H 1.2465 1.1431 0.3314 0.038 Uiso 1 1 calc R U . . .
C18 C 1.1281(2) 1.04136(8) 0.44917(8) 0.0274(6) Uani 1 1 d . . . . .
C19 C 1.0310(2) 1.01903(9) 0.44740(8) 0.0288(6) Uani 1 1 d . . . . .
C20 C 1.0330(2) 0.97590(9) 0.44598(8) 0.0307(6) Uani 1 1 d . . . . .
H15 H 0.9668 0.9610 0.4456 0.037 Uiso 1 1 calc R U . . .
C21 C 1.1298(2) 0.95434(9) 0.44518(8) 0.0309(6) Uani 1 1 d . . . . .
C22 C 1.2259(2) 0.97681(9) 0.44601(9) 0.0293(6) Uani 1 1 d . . . . .
C23 C 1.2246(2) 1.01977(9) 0.44832(9) 0.0299(6) Uani 1 1 d . . . . .
H16 H 1.2911 1.0346 0.4493 0.036 Uiso 1 1 calc R U . . .
C24 C 1.1155(2) 0.89253(8) 0.39635(9) 0.0314(6) Uani 1 1 d . . . . .
C25 C 1.0120(2) 0.88874(9) 0.37386(9) 0.0329(6) Uani 1 1 d . . . . .
C26 C 1.0015(2) 0.87915(9) 0.33042(9) 0.0337(6) Uani 1 1 d . . . . .
H17 H 0.9310 0.8774 0.3153 0.040 Uiso 1 1 calc R U . . .
C27 C 1.0921(2) 0.87209(9) 0.30866(9) 0.0322(6) Uani 1 1 d . . . . .
C28 C 1.1948(2) 0.87428(9) 0.33141(10) 0.0344(6) Uani 1 1 d . . . . .
C29 C 1.2051(2) 0.88485(9) 0.37492(10) 0.0333(6) Uani 1 1 d . . . . .
H18 H 1.2755 0.8868 0.3901 0.040 Uiso 1 1 calc R U . . .
C30 C 1.0673(2) 0.90441(9) 0.23539(9) 0.0337(6) Uani 1 1 d . . . . .
C31 C 0.9680(2) 0.92369(9) 0.22441(9) 0.0335(6) Uani 1 1 d . . . . .
C32 C 0.9635(2) 0.96122(9) 0.20204(9) 0.0341(6) Uani 1 1 d . . . . .
H19 H 0.8950 0.9739 0.1942 0.041 Uiso 1 1 calc R U . . .
C33 C 1.0572(2) 0.98029(9) 0.19098(9) 0.0343(6) Uani 1 1 d . . . . .
C34 C 1.1566(2) 0.96135(9) 0.20272(9) 0.0333(6) Uani 1 1 d . . . . .
C35 C 1.1610(2) 0.92364(9) 0.22398(9) 0.0352(7) Uani 1 1 d . . . . .
H20 H 1.2294 0.9106 0.2309 0.042 Uiso 1 1 calc R U . . .
O1 O 0.86353(16) 1.05574(7) 0.19316(7) 0.0401(5) Uani 1 1 d . . . . .
C36 C 0.7654(3) 1.07223(11) 0.20593(13) 0.0495(8) Uani 1 1 d . . . . .
H21 H 0.7554 1.1011 0.1957 0.059 Uiso 1 1 calc R U . . .
H22 H 0.7676 1.0721 0.2376 0.059 Uiso 1 1 calc R U . . .
C37 C 0.6740(3) 1.04576(12) 0.18661(14) 0.0577(10) Uani 1 1 d . . . . .
H23 H 0.6747 1.0450 0.1553 0.087 Uiso 1 1 calc R U . . .
H24 H 0.6048 1.0573 0.1937 0.087 Uiso 1 1 calc R U . . .
H25 H 0.6827 1.0176 0.1981 0.087 Uiso 1 1 calc R U . . .
O2 O 1.25295(17) 1.13195(7) 0.24884(7) 0.0419(5) Uani 1 1 d . . . . .
C38 C 1.3510(2) 1.11810(11) 0.23357(10) 0.0427(8) Uani 1 1 d . . . . .
H26 H 1.3432 1.1174 0.2018 0.051 Uiso 1 1 calc R U . . .
H27 H 1.3692 1.0899 0.2444 0.051 Uiso 1 1 calc R U . . .
C39 C 1.4386(3) 1.14808(13) 0.24988(12) 0.0550(9) Uani 1 1 d . . . . .
H28 H 1.4226 1.1754 0.2371 0.083 Uiso 1 1 calc R U . . .
H29 H 1.5088 1.1383 0.2420 0.083 Uiso 1 1 calc R U . . .
H30 H 1.4414 1.1501 0.2812 0.083 Uiso 1 1 calc R U . . .
O3 O 0.89176(16) 1.14524(7) 0.32849(6) 0.0375(5) Uani 1 1 d . . . . .
C40 C 0.8009(3) 1.13661(14) 0.35070(12) 0.0568(10) Uani 1 1 d . . . . .
H31 H 0.8074 1.1512 0.3786 0.068 Uiso 1 1 calc R U . . .
H32 H 0.7959 1.1065 0.3561 0.068 Uiso 1 1 calc R U . . .
C41 C 0.7014(3) 1.1513(2) 0.32300(14) 0.0900(18) Uani 1 1 d . . . . .
H33 H 0.7078 1.1810 0.3174 0.135 Uiso 1 1 calc R U . . .
H34 H 0.6367 1.1462 0.3378 0.135 Uiso 1 1 calc R U . . .
H35 H 0.6949 1.1362 0.2957 0.135 Uiso 1 1 calc R U . . .
O4 O 1.30191(15) 1.10619(6) 0.40551(6) 0.0312(4) Uani 1 1 d . . . . .
C42 C 1.3941(2) 1.11599(9) 0.38358(9) 0.0334(6) Uani 1 1 d . . . . .
H36 H 1.4013 1.1464 0.3809 0.040 Uiso 1 1 calc R U . . .
H37 H 1.3858 1.1038 0.3544 0.040 Uiso 1 1 calc R U . . .
C43 C 1.4923(2) 1.09853(10) 0.40914(10) 0.0370(7) Uani 1 1 d . . . . .
H38 H 1.4991 1.1105 0.4381 0.056 Uiso 1 1 calc R U . . .
H39 H 1.5572 1.1053 0.3950 0.056 Uiso 1 1 calc R U . . .
H40 H 1.4851 1.0684 0.4111 0.056 Uiso 1 1 calc R U . . .
O5 O 0.93690(15) 1.04172(6) 0.44681(6) 0.0317(4) Uani 1 1 d . . . . .
C44 C 0.8372(2) 1.01901(9) 0.44495(9) 0.0326(6) Uani 1 1 d . . . . .
H41 H 0.8372 1.0008 0.4704 0.039 Uiso 1 1 calc R U . . .
H42 H 0.8287 1.0015 0.4189 0.039 Uiso 1 1 calc R U . . .
C45 C 0.7456(2) 1.04963(10) 0.44393(10) 0.0393(7) Uani 1 1 d . . . . .
H43 H 0.7548 1.0669 0.4698 0.059 Uiso 1 1 calc R U . . .
H44 H 0.6763 1.0347 0.4429 0.059 Uiso 1 1 calc R U . . .
H45 H 0.7457 1.0672 0.4184 0.059 Uiso 1 1 calc R U . . .
O6 O 1.32000(15) 0.95368(6) 0.44533(6) 0.0335(4) Uani 1 1 d . . . . .
C46 C 1.4209(2) 0.97562(10) 0.44921(11) 0.0376(7) Uani 1 1 d . . . . .
H46 H 1.4268 0.9934 0.4751 0.045 Uiso 1 1 calc R U . . .
H47 H 1.4260 0.9934 0.4237 0.045 Uiso 1 1 calc R U . . .
C47 C 1.5101(3) 0.94384(11) 0.45272(13) 0.0513(9) Uani 1 1 d . . . . .
H48 H 1.5065 0.9274 0.4789 0.077 Uiso 1 1 calc R U . . .
H49 H 1.5807 0.9578 0.4540 0.077 Uiso 1 1 calc R U . . .
H50 H 1.5013 0.9256 0.4276 0.077 Uiso 1 1 calc R U . . .
O7 O 0.92424(16) 0.89588(7) 0.39703(6) 0.0370(5) Uani 1 1 d . . . . .
C48 C 0.8183(2) 0.89184(10) 0.37487(10) 0.0404(7) Uani 1 1 d . . . . .
H51 H 0.8082 0.8636 0.3628 0.048 Uiso 1 1 calc R U . . .
H52 H 0.8082 0.9120 0.3510 0.048 Uiso 1 1 calc R U . . .
C49 C 0.7375(3) 0.89983(11) 0.40649(12) 0.0484(8) Uani 1 1 d . . . . .
H53 H 0.7463 0.8790 0.4294 0.073 Uiso 1 1 calc R U . . .
H54 H 0.6637 0.8982 0.3918 0.073 Uiso 1 1 calc R U . . .
H55 H 0.7498 0.9275 0.4190 0.073 Uiso 1 1 calc R U . . .
O8 O 1.28201(16) 0.86648(7) 0.30828(7) 0.0409(5) Uani 1 1 d . . . . .
C50 C 1.3877(2) 0.86658(11) 0.33163(11) 0.0429(7) Uani 1 1 d . . . . .
H56 H 1.3912 0.8460 0.3552 0.051 Uiso 1 1 calc R U . . .
H57 H 1.4042 0.8943 0.3443 0.051 Uiso 1 1 calc R U . . .
C51 C 1.4675(3) 0.85590(14) 0.30079(14) 0.0622(11) Uani 1 1 d . . . . .
H58 H 1.4529 0.8279 0.2897 0.093 Uiso 1 1 calc R U . . .
H59 H 1.5413 0.8572 0.3155 0.093 Uiso 1 1 calc R U . . .
H60 H 1.4607 0.8757 0.2769 0.093 Uiso 1 1 calc R U . . .
O9 O 0.87668(16) 0.90358(6) 0.23621(7) 0.0375(5) Uani 1 1 d . . . . .
C52 C 0.7751(2) 0.92437(10) 0.22639(10) 0.0371(7) Uani 1 1 d . . . . .
H61 H 0.7610 0.9291 0.1951 0.044 Uiso 1 1 calc R U . . .
H62 H 0.7763 0.9515 0.2411 0.044 Uiso 1 1 calc R U . . .
C53 C 0.6878(3) 0.89709(10) 0.24168(11) 0.0426(7) Uani 1 1 d . . . . .
H63 H 0.6863 0.8706 0.2264 0.064 Uiso 1 1 calc R U . . .
H64 H 0.6171 0.9108 0.2359 0.064 Uiso 1 1 calc R U . . .
H65 H 0.7034 0.8922 0.2726 0.064 Uiso 1 1 calc R U . . .
O10 O 1.24724(16) 0.98240(7) 0.19165(7) 0.0395(5) Uani 1 1 d . . . . .
C54 C 1.3502(2) 0.96294(10) 0.20254(10) 0.0406(7) Uani 1 1 d . . . . .
H66 H 1.3544 0.9367 0.1865 0.049 Uiso 1 1 calc R U . . .
H67 H 1.3611 0.9568 0.2337 0.049 Uiso 1 1 calc R U . . .
C55 C 1.4352(3) 0.99285(11) 0.19050(12) 0.0483(8) Uani 1 1 d . . . . .
H68 H 1.4232 0.9987 0.1597 0.072 Uiso 1 1 calc R U . . .
H69 H 1.5074 0.9807 0.1973 0.072 Uiso 1 1 calc R U . . .
H70 H 1.4302 1.0186 0.2067 0.072 Uiso 1 1 calc R U . . .
C56 C 0.6155(2) 0.94036(9) 0.11187(9) 0.0337(6) Uani 1 1 d . . . . .
H71 H 0.5573 0.9554 0.1249 0.040 Uiso 1 1 calc R U . . .
H72 H 0.6859 0.9531 0.1226 0.040 Uiso 1 1 calc R U . . .
C57 C 0.6081(2) 0.76409(8) 0.15395(9) 0.0308(6) Uani 1 1 d . . . . .
H73 H 0.5447 0.7573 0.1695 0.037 Uiso 1 1 calc R U . . .
H74 H 0.6746 0.7565 0.1726 0.037 Uiso 1 1 calc R U . . .
C58 C 0.5790(3) 0.66628(9) -0.00403(9) 0.0350(7) Uani 1 1 d . . . . .
H75 H 0.5151 0.6477 -0.0050 0.042 Uiso 1 1 calc R U . . .
H76 H 0.6448 0.6488 -0.0038 0.042 Uiso 1 1 calc R U . . .
C59 C 0.5421(2) 0.78122(9) -0.14859(9) 0.0337(6) Uani 1 1 d . . . . .
H77 H 0.4742 0.7776 -0.1679 0.040 Uiso 1 1 calc R U . . .
H78 H 0.6040 0.7778 -0.1659 0.040 Uiso 1 1 calc R U . . .
C60 C 0.5485(3) 0.94831(9) -0.07542(9) 0.0369(7) Uani 1 1 d . . . . .
H79 H 0.6073 0.9644 -0.0867 0.044 Uiso 1 1 calc R U . . .
H80 H 0.4788 0.9623 -0.0846 0.044 Uiso 1 1 calc R U . . .
C61 C 0.6150(2) 0.89517(8) 0.12532(9) 0.0301(6) Uani 1 1 d . . . . .
C62 C 0.5181(2) 0.87583(9) 0.13233(9) 0.0323(6) Uani 1 1 d . . . . .
H81 H 0.4531 0.8917 0.1309 0.039 Uiso 1 1 calc R U . . .
C63 C 0.5142(2) 0.83356(9) 0.14149(8) 0.0299(6) Uani 1 1 d . . . . .
C64 C 0.6092(2) 0.81029(9) 0.14538(8) 0.0301(6) Uani 1 1 d . . . . .
C65 C 0.7066(2) 0.83005(9) 0.13901(9) 0.0316(6) Uani 1 1 d . . . . .
H82 H 0.7723 0.8146 0.1419 0.038 Uiso 1 1 calc R U . . .
C66 C 0.7095(2) 0.87163(9) 0.12856(9) 0.0311(6) Uani 1 1 d . . . . .
C67 C 0.6025(2) 0.73879(8) 0.11298(9) 0.0297(6) Uani 1 1 d . . . . .
C68 C 0.5012(2) 0.72699(8) 0.09268(9) 0.0312(6) Uani 1 1 d . . . . .
H83 H 0.4370 0.7350 0.1047 0.037 Uiso 1 1 calc R U . . .
C69 C 0.4930(2) 0.70367(9) 0.05504(9) 0.0312(6) Uani 1 1 d . . . . .
C70 C 0.5860(2) 0.69181(8) 0.03691(9) 0.0314(6) Uani 1 1 d . . . . .
C71 C 0.6871(2) 0.70375(9) 0.05700(9) 0.0313(6) Uani 1 1 d . . . . .
H84 H 0.7512 0.6959 0.0448 0.038 Uiso 1 1 calc R U . . .
C72 C 0.6952(2) 0.72705(8) 0.09464(9) 0.0307(6) Uani 1 1 d . . . . .
C73 C 0.5693(2) 0.69344(9) -0.04389(9) 0.0320(6) Uani 1 1 d . . . . .
C74 C 0.4677(2) 0.70441(9) -0.06327(9) 0.0326(6) Uani 1 1 d . . . . .
H85 H 0.4045 0.6932 -0.0528 0.039 Uiso 1 1 calc R U . . .
C75 C 0.4569(2) 0.73172(9) -0.09799(9) 0.0314(6) Uani 1 1 d . . . . .
C76 C 0.5483(2) 0.74825(9) -0.11384(9) 0.0320(6) Uani 1 1 d . . . . .
C77 C 0.6500(2) 0.73615(9) -0.09529(9) 0.0329(6) Uani 1 1 d . . . . .
H86 H 0.7131 0.7465 -0.1066 0.039 Uiso 1 1 calc R U . . .
C78 C 0.6618(2) 0.70916(9) -0.06047(9) 0.0332(6) Uani 1 1 d . . . . .
C79 C 0.5448(2) 0.82464(9) -0.12975(9) 0.0330(6) Uani 1 1 d . . . . .
C80 C 0.4500(2) 0.84312(9) -0.11884(9) 0.0335(6) Uani 1 1 d . . . . .
H87 H 0.3833 0.8285 -0.1237 0.040 Uiso 1 1 calc R U . . .
C81 C 0.4505(2) 0.88232(9) -0.10109(9) 0.0327(6) Uani 1 1 d . . . . .
C82 C 0.5463(2) 0.90500(9) -0.09442(9) 0.0327(6) Uani 1 1 d . . . . .
C83 C 0.6412(2) 0.88661(9) -0.10492(9) 0.0316(6) Uani 1 1 d . . . . .
H88 H 0.7076 0.9015 -0.1003 0.038 Uiso 1 1 calc R U . . .
C84 C 0.6417(2) 0.84684(9) -0.12205(9) 0.0313(6) Uani 1 1 d . . . . .
C85 C 0.5666(2) 0.94778(9) -0.02678(9) 0.0333(6) Uani 1 1 d . . . . .
C86 C 0.4785(2) 0.94711(9) -0.00273(9) 0.0333(6) Uani 1 1 d . . . . .
H89 H 0.4069 0.9473 -0.0170 0.040 Uiso 1 1 calc R U . . .
C87 C 0.4934(2) 0.94609(9) 0.04205(9) 0.0326(6) Uani 1 1 d . . . . .
C88 C 0.5977(2) 0.94472(8) 0.06336(9) 0.0312(6) Uani 1 1 d . . . . .
C89 C 0.6857(2) 0.94605(9) 0.03923(9) 0.0337(6) Uani 1 1 d . . . . .
H90 H 0.7573 0.9462 0.0535 0.040 Uiso 1 1 calc R U . . .
C90 C 0.6710(2) 0.94715(9) -0.00524(9) 0.0331(6) Uani 1 1 d . . . . .
O11 O 0.41918(16) 0.81250(6) 0.14644(7) 0.0370(5) Uani 1 1 d . . . . .
C91 C 0.3220(2) 0.83559(11) 0.14492(13) 0.0490(8) Uani 1 1 d . . . . .
H91 H 0.3130 0.8527 0.1185 0.059 Uiso 1 1 calc R U . . .
H92 H 0.3240 0.8543 0.1701 0.059 Uiso 1 1 calc R U . . .
C92 C 0.2290(3) 0.80553(12) 0.14519(15) 0.0625(11) Uani 1 1 d . . . . .
H93 H 0.2289 0.7867 0.1206 0.094 Uiso 1 1 calc R U . . .
H94 H 0.1603 0.8208 0.1433 0.094 Uiso 1 1 calc R U . . .
H95 H 0.2374 0.7894 0.1719 0.094 Uiso 1 1 calc R U . . .
O12 O 0.80346(15) 0.89200(6) 0.12052(7) 0.0340(5) Uani 1 1 d . . . . .
C93 C 0.9028(2) 0.86861(9) 0.12520(10) 0.0379(7) Uani 1 1 d . . . . .
H96 H 0.8945 0.8430 0.1078 0.046 Uiso 1 1 calc R U . . .
H97 H 0.9215 0.8608 0.1556 0.046 Uiso 1 1 calc R U . . .
C94 C 0.9905(2) 0.89524(10) 0.11018(10) 0.0400(7) Uani 1 1 d . . . . .
H98 H 0.9718 0.9024 0.0799 0.060 Uiso 1 1 calc R U . . .
H99 H 1.0596 0.8801 0.1135 0.060 Uiso 1 1 calc R U . . .
H100 H 0.9975 0.9207 0.1274 0.060 Uiso 1 1 calc R U . . .
O13 O 0.39530(16) 0.69085(6) 0.03397(7) 0.0376(5) Uani 1 1 d . . . . .
C95 C 0.3004(2) 0.69885(11) 0.05458(11) 0.0421(7) Uani 1 1 d . . . . .
H101 H 0.2872 0.7290 0.0559 0.051 Uiso 1 1 calc R U . . .
H102 H 0.3091 0.6878 0.0842 0.051 Uiso 1 1 calc R U . . .
C96 C 0.2069(3) 0.67788(13) 0.02873(12) 0.0551(9) Uani 1 1 d . . . . .
H103 H 0.1995 0.6889 -0.0006 0.083 Uiso 1 1 calc R U . . .
H104 H 0.1398 0.6831 0.0419 0.083 Uiso 1 1 calc R U . . .
H105 H 0.2204 0.6480 0.0280 0.083 Uiso 1 1 calc R U . . .
O14 O 0.79330(15) 0.73952(6) 0.11567(6) 0.0327(4) Uani 1 1 d . . . . .
C97 C 0.8901(2) 0.72815(9) 0.09699(10) 0.0339(6) Uani 1 1 d . . . . .
H106 H 0.8897 0.7405 0.0680 0.041 Uiso 1 1 calc R U . . .
H107 H 0.8945 0.6977 0.0943 0.041 Uiso 1 1 calc R U . . .
C98 C 0.9853(2) 0.74406(10) 0.12597(11) 0.0411(7) Uani 1 1 d . . . . .
H108 H 0.9782 0.7741 0.1295 0.062 Uiso 1 1 calc R U . . .
H109 H 1.0527 0.7380 0.1133 0.062 Uiso 1 1 calc R U . . .
H110 H 0.9872 0.7305 0.1541 0.062 Uiso 1 1 calc R U . . .
O15 O 0.35571(16) 0.74324(7) -0.11810(6) 0.0366(5) Uani 1 1 d . . . . .
C99 C 0.2626(2) 0.73084(10) -0.09751(10) 0.0395(7) Uani 1 1 d . . . . .
H111 H 0.2686 0.7415 -0.0677 0.047 Uiso 1 1 calc R U . . .
H112 H 0.2581 0.7002 -0.0965 0.047 Uiso 1 1 calc R U . . .
C100 C 0.1636(3) 0.74807(13) -0.12251(12) 0.0553(9) Uani 1 1 d . . . . .
H113 H 0.1710 0.7782 -0.1251 0.083 Uiso 1 1 calc R U . . .
H114 H 0.0996 0.7417 -0.1077 0.083 Uiso 1 1 calc R U . . .
H115 H 0.1550 0.7356 -0.1512 0.083 Uiso 1 1 calc R U . . .
O16 O 0.76021(16) 0.69689(7) -0.04011(6) 0.0372(5) Uani 1 1 d . . . . .
C101 C 0.8551(3) 0.70821(11) -0.05933(11) 0.0439(8) Uani 1 1 d . . . . .
H116 H 0.8620 0.7387 -0.0603 0.053 Uiso 1 1 calc R U . . .
H117 H 0.8512 0.6974 -0.0890 0.053 Uiso 1 1 calc R U . . .
C102 C 0.9508(3) 0.68981(13) -0.03242(11) 0.0518(9) Uani 1 1 d . . . . .
H118 H 0.9577 0.7026 -0.0039 0.078 Uiso 1 1 calc R U . . .
H119 H 1.0171 0.6949 -0.0462 0.078 Uiso 1 1 calc R U . . .
H120 H 0.9401 0.6599 -0.0296 0.078 Uiso 1 1 calc R U . . .
O17 O 0.35784(17) 0.90208(7) -0.08953(7) 0.0418(5) Uani 1 1 d . . . . .
C103 C 0.2580(3) 0.87965(12) -0.09586(12) 0.0508(9) Uani 1 1 d . . . . .
H121 H 0.2624 0.8541 -0.0783 0.061 Uiso 1 1 calc R U . . .
H122 H 0.2416 0.8719 -0.1264 0.061 Uiso 1 1 calc R U . . .
C104 C 0.1712(3) 0.90815(14) -0.08206(14) 0.0631(11) Uani 1 1 d . . . . .
H123 H 0.1893 0.9159 -0.0519 0.095 Uiso 1 1 calc R U . . .
H124 H 0.1009 0.8939 -0.0854 0.095 Uiso 1 1 calc R U . . .
H125 H 0.1670 0.9331 -0.1000 0.095 Uiso 1 1 calc R U . . .
O18 O 0.73469(15) 0.82743(6) -0.13287(6) 0.0351(5) Uani 1 1 d . . . . .
C105 C 0.8356(2) 0.84851(10) -0.12260(10) 0.0374(7) Uani 1 1 d . . . . .
H126 H 0.8484 0.8533 -0.0912 0.045 Uiso 1 1 calc R U . . .
H127 H 0.8340 0.8757 -0.1373 0.045 Uiso 1 1 calc R U . . .
C106 C 0.9248(3) 0.82209(11) -0.13712(12) 0.0474(8) Uani 1 1 d . . . . .
H128 H 0.9282 0.7958 -0.1214 0.071 Uiso 1 1 calc R U . . .
H129 H 0.9944 0.8366 -0.1315 0.071 Uiso 1 1 calc R U . . .
H130 H 0.9100 0.8166 -0.1680 0.071 Uiso 1 1 calc R U . . .
O19 O 0.40902(16) 0.94570(6) 0.06774(6) 0.0368(5) Uani 1 1 d . . . . .
C107 C 0.3009(2) 0.94697(10) 0.04688(10) 0.0383(7) Uani 1 1 d . . . . .
H131 H 0.2861 0.9221 0.0287 0.046 Uiso 1 1 calc R U . . .
H132 H 0.2906 0.9719 0.0284 0.046 Uiso 1 1 calc R U . . .
C108 C 0.2254(3) 0.94832(11) 0.08172(11) 0.0477(8) Uani 1 1 d . . . . .
H133 H 0.2369 0.9237 0.0999 0.072 Uiso 1 1 calc R U . . .
H134 H 0.1499 0.9489 0.0686 0.072 Uiso 1 1 calc R U . . .
H135 H 0.2403 0.9732 0.0992 0.072 Uiso 1 1 calc R U . . .
O20 O 0.75630(16) 0.94814(7) -0.03056(6) 0.0380(5) Uani 1 1 d . . . . .
C109 C 0.8630(2) 0.95085(11) -0.00892(10) 0.0438(8) Uani 1 1 d . . . . .
H136 H 0.8783 0.9265 0.0100 0.053 Uiso 1 1 calc R U . . .
H137 H 0.8703 0.9762 0.0090 0.053 Uiso 1 1 calc R U . . .
C110 C 0.9418(3) 0.95224(13) -0.04271(12) 0.0528(9) Uani 1 1 d . . . . .
H138 H 0.9327 0.9274 -0.0607 0.079 Uiso 1 1 calc R U . . .
H139 H 1.0163 0.9533 -0.0287 0.079 Uiso 1 1 calc R U . . .
H140 H 0.9274 0.9769 -0.0607 0.079 Uiso 1 1 calc R U . . .
Cl1 Cl 0.15077(7) 0.75719(3) 0.25317(3) 0.0490(2) Uani 0.94 1 d D . P . .
Cl2 Cl 0.27332(7) 0.68703(3) 0.28749(3) 0.0448(2) Uani 0.94 1 d D . P . .
Cl3 Cl 0.37950(7) 0.75057(3) 0.24170(3) 0.0482(2) Uani 0.94 1 d D . P . .
C111 C 0.2786(3) 0.74055(10) 0.27618(11) 0.0388(7) Uani 0.94 1 d D . P . .
H141 H 0.2974 0.7559 0.3037 0.047 Uiso 0.94 1 calc R U P . .
Cl4 Cl 0.67734(8) 0.78216(3) 0.26935(3) 0.0542(3) Uani 0.94 1 d . . P . .
Cl5 Cl 0.88965(9) 0.78051(3) 0.31736(3) 0.0566(3) Uani 0.94 1 d . . P . .
Cl6 Cl 0.87050(6) 0.77437(3) 0.22537(3) 0.0404(2) Uani 0.94 1 d . . P . .
C112 C 0.8175(4) 0.79644(16) 0.26832(17) 0.0302(11) Uani 0.52 1 d . . P A 1
H142 H 0.8225 0.8272 0.2659 0.036 Uiso 0.52 1 calc R U P A 1
C113 C 0.8075(6) 0.7614(3) 0.2741(2) 0.0414(17) Uani 0.42 1 d . . P A 2
H143 H 0.8027 0.7306 0.2767 0.050 Uiso 0.42 1 calc R U P A 2
Cl7 Cl 1.7681(14) 1.0103(6) 0.3224(7) 0.066(4) Uani 0.08 1 d D U P B 4
Cl8 Cl 1.5724(12) 1.0543(4) 0.3048(4) 0.071(3) Uani 0.08 1 d D U P B 4
Cl9 Cl 1.5765(14) 0.9666(5) 0.3275(8) 0.110(6) Uani 0.08 1 d D U P B 4
C114 C 1.6344(19) 1.0067(7) 0.3017(12) 0.067(6) Uani 0.08 1 d D U P B 4
H144 H 1.6326 0.9992 0.2707 0.080 Uiso 0.08 1 calc R U P B 4
Cl10 Cl 0.079(3) 0.7935(11) -0.0436(10) 0.103(8) Uani 0.04 1 d D U P C 4
Cl11 Cl 0.100(3) 0.8656(8) 0.0056(12) 0.096(8) Uani 0.04 1 d D U P C 4
Cl12 Cl 0.078(4) 0.7875(12) 0.0457(11) 0.118(10) Uani 0.04 1 d D U P C 4
C115 C 0.034(4) 0.8176(10) 0.0008(11) 0.069(9) Uani 0.04 1 d D U P C 4
H145 H -0.0473 0.8210 -0.0025 0.083 Uiso 0.04 1 calc R U P C 4
C116 C 1.5209(9) 0.9784(5) 0.3231(8) 0.055(4) Uani 0.28 1 d D U P D -1
H146 H 1.5853 0.9950 0.3189 0.083 Uiso 0.28 1 calc R U P D -1
H147 H 1.5299 0.9656 0.3516 0.083 Uiso 0.28 1 calc R U P D -1
H148 H 1.5116 0.9568 0.3011 0.083 Uiso 0.28 1 calc R U P D -1
C117 C 1.4227(8) 1.0057(5) 0.3194(7) 0.036(3) Uani 0.28 1 d D U P D -1
H149 H 1.4157 1.0191 0.2908 0.043 Uiso 0.28 1 calc R U P D -1
H150 H 1.4339 1.0279 0.3413 0.043 Uiso 0.28 1 calc R U P D -1
C118 C 1.3167(8) 0.9835(5) 0.3253(9) 0.030(3) Uani 0.28 1 d D U P D -1
H151 H 1.3060 0.9609 0.3039 0.037 Uiso 0.28 1 calc R U P D -1
H152 H 1.3227 0.9707 0.3542 0.037 Uiso 0.28 1 calc R U P D -1
C119 C 1.2180(8) 1.0116(5) 0.3204(7) 0.030(3) Uani 0.28 1 d D U P D -1
H153 H 1.2271 1.0335 0.3427 0.036 Uiso 0.28 1 calc R U P D -1
H154 H 1.2137 1.0253 0.2920 0.036 Uiso 0.28 1 calc R U P D -1
C120 C 1.1127(8) 0.9889(5) 0.3244(11) 0.033(3) Uani 0.28 1 d D U P D -1
H155 H 1.1039 0.9673 0.3019 0.040 Uiso 0.28 1 calc R U P D -1
H156 H 1.1183 0.9748 0.3525 0.040 Uiso 0.28 1 calc R U P D -1
C121 C 1.0119(7) 1.0155(5) 0.3205(7) 0.030(3) Uani 0.28 1 d D U P D -1
H157 H 1.0059 1.0297 0.2923 0.036 Uiso 0.28 1 calc R U P D -1
H158 H 1.0203 1.0371 0.3431 0.036 Uiso 0.28 1 calc R U P D -1
C122 C 0.9055(7) 0.9916(4) 0.3246(7) 0.026(3) Uani 0.28 1 d D U P D -1
H159 H 0.8985 0.9696 0.3025 0.031 Uiso 0.28 1 calc R U P D -1
H160 H 0.9116 0.9777 0.3530 0.031 Uiso 0.28 1 calc R U P D -1
C123 C 0.8030(7) 1.0170(5) 0.3201(9) 0.038(3) Uani 0.28 1 d D U P D -1
H161 H 0.7957 1.0306 0.2916 0.046 Uiso 0.28 1 calc R U P D -1
H162 H 0.8094 1.0391 0.3422 0.046 Uiso 0.28 1 calc R U P D -1
C124 C 0.7012(6) 0.9922(3) 0.3248(5) 0.032(2) Uani 0.28 1 d D U P D -1
H163 H 0.6993 0.9684 0.3048 0.038 Uiso 0.28 1 calc R U P D -1
H164 H 0.7058 0.9809 0.3543 0.038 Uiso 0.28 1 calc R U P D -1
C125 C 0.5973(6) 1.0156(3) 0.3163(5) 0.033(2) Uani 0.28 1 d D U P D -1
H165 H 0.5920 1.0259 0.2864 0.039 Uiso 0.28 1 calc R U P D -1
H166 H 0.6010 1.0400 0.3355 0.039 Uiso 0.28 1 calc R U P D -1
C126 C 0.4927(6) 0.9917(3) 0.3223(5) 0.029(2) Uani 0.28 1 d D U P D -1
H167 H 0.4879 0.9678 0.3024 0.034 Uiso 0.28 1 calc R U P D -1
H168 H 0.4992 0.9805 0.3519 0.034 Uiso 0.28 1 calc R U P D -1
C127 C 0.3888(6) 1.0152(4) 0.3152(5) 0.034(3) Uani 0.28 1 d D U P D -1
H169 H 0.3793 1.0251 0.2851 0.041 Uiso 0.28 1 calc R U P D -1
H170 H 0.3940 1.0399 0.3341 0.041 Uiso 0.28 1 calc R U P D -1
C128 C 0.2884(6) 0.9904(4) 0.3239(7) 0.027(2) Uani 0.28 1 d D U P D -1
H171 H 0.2809 0.9664 0.3042 0.032 Uiso 0.28 1 calc R U P D -1
H172 H 0.2986 0.9797 0.3537 0.032 Uiso 0.28 1 calc R U P D -1
C129 C 0.1845(6) 1.0158(4) 0.3181(6) 0.030(3) Uani 0.28 1 d D U P D -1
H173 H 0.1917 1.0393 0.3385 0.036 Uiso 0.28 1 calc R U P D -1
H174 H 0.1766 1.0275 0.2887 0.036 Uiso 0.28 1 calc R U P D -1
C130 C 0.0835(7) 0.9926(5) 0.3247(7) 0.032(3) Uani 0.28 1 d D U P D -1
H175 H 0.0916 0.9811 0.3542 0.038 Uiso 0.28 1 calc R U P D -1
H176 H 0.0771 0.9689 0.3045 0.038 Uiso 0.28 1 calc R U P D -1
C131 C -0.0203(8) 1.0167(6) 0.3187(10) 0.053(4) Uani 0.28 1 d D U P D -1
H177 H -0.0812 0.9986 0.3238 0.079 Uiso 0.28 1 calc R U P D -1
H178 H -0.0166 1.0398 0.3392 0.079 Uiso 0.28 1 calc R U P D -1
H179 H -0.0311 1.0276 0.2894 0.079 Uiso 0.28 1 calc R U P D -1
C132 C 1.3563(14) 0.9889(10) 0.3257(13) 0.058(6) Uani 0.18 1 d D U P E -2
H180 H 1.4204 1.0050 0.3201 0.087 Uiso 0.18 1 calc R U P E -2
H181 H 1.3637 0.9799 0.3558 0.087 Uiso 0.18 1 calc R U P E -2
H182 H 1.3499 0.9646 0.3069 0.087 Uiso 0.18 1 calc R U P E -2
C133 C 1.2572(11) 1.0151(7) 0.3172(10) 0.041(4) Uani 0.18 1 d D U P E -2
H183 H 1.2516 1.0246 0.2870 0.049 Uiso 0.18 1 calc R U P E -2
H184 H 1.2654 1.0400 0.3358 0.049 Uiso 0.18 1 calc R U P E -2
C134 C 1.1533(11) 0.9932(6) 0.3249(9) 0.032(3) Uani 0.18 1 d D U P E -2
H185 H 1.1576 0.9849 0.3555 0.039 Uiso 0.18 1 calc R U P E -2
H186 H 1.1470 0.9676 0.3074 0.039 Uiso 0.18 1 calc R U P E -2
C135 C 1.0518(11) 1.0189(6) 0.3143(9) 0.037(4) Uani 0.18 1 d D U P E -2
H187 H 1.0465 1.0273 0.2838 0.044 Uiso 0.18 1 calc R U P E -2
H188 H 1.0565 1.0443 0.3321 0.044 Uiso 0.18 1 calc R U P E -2
C136 C 0.9509(11) 0.9947(7) 0.3226(9) 0.042(4) Uani 0.18 1 d D U P E -2
H189 H 0.9465 0.9699 0.3039 0.050 Uiso 0.18 1 calc R U P E -2
H190 H 0.9602 0.9849 0.3527 0.050 Uiso 0.18 1 calc R U P E -2
C137 C 0.8450(11) 1.0172(7) 0.3155(10) 0.049(4) Uani 0.18 1 d D U P E -2
H191 H 0.8372 1.0278 0.2856 0.059 Uiso 0.18 1 calc R U P E -2
H192 H 0.8492 1.0416 0.3348 0.059 Uiso 0.18 1 calc R U P E -2
C138 C 0.7396(11) 0.9929(7) 0.3225(10) 0.037(4) Uani 0.18 1 d D U P E -2
H193 H 0.7358 0.9684 0.3034 0.044 Uiso 0.18 1 calc R U P E -2
H194 H 0.7469 0.9826 0.3524 0.044 Uiso 0.18 1 calc R U P E -2
C139 C 0.6334(11) 1.0154(7) 0.3148(10) 0.043(4) Uani 0.18 1 d D U P E -2
H195 H 0.6228 1.0242 0.2843 0.052 Uiso 0.18 1 calc R U P E -2
H196 H 0.6377 1.0408 0.3326 0.052 Uiso 0.18 1 calc R U P E -2
C140 C 0.5355(12) 0.9910(7) 0.3246(11) 0.039(4) Uani 0.18 1 d D U P E -2
H197 H 0.5341 0.9646 0.3086 0.047 Uiso 0.18 1 calc R U P E -2
H198 H 0.5426 0.9844 0.3556 0.047 Uiso 0.18 1 calc R U P E -2
C141 C 0.4318(12) 1.0128(8) 0.3134(10) 0.035(4) Uani 0.18 1 d D U P E -2
H199 H 0.4258 1.0185 0.2822 0.042 Uiso 0.18 1 calc R U P E -2
H200 H 0.4371 1.0399 0.3281 0.042 Uiso 0.18 1 calc R U P E -2
C142 C 0.3233(13) 0.9926(9) 0.3232(16) 0.037(4) Uani 0.18 1 d D U P E -2
H201 H 0.3170 0.9656 0.3082 0.044 Uiso 0.18 1 calc R U P E -2
H202 H 0.3290 0.9867 0.3544 0.044 Uiso 0.18 1 calc R U P E -2
C143 C 0.2204(13) 1.0156(9) 0.3119(11) 0.037(4) Uani 0.18 1 d D U P E -2
H203 H 0.2102 1.0192 0.2803 0.044 Uiso 0.18 1 calc R U P E -2
H204 H 0.2278 1.0435 0.3250 0.044 Uiso 0.18 1 calc R U P E -2
C144 C 0.1190(14) 0.9954(10) 0.3258(16) 0.036(4) Uani 0.18 1 d D U P E -2
H205 H 0.1274 0.9927 0.3575 0.043 Uiso 0.18 1 calc R U P E -2
H206 H 0.1121 0.9672 0.3135 0.043 Uiso 0.18 1 calc R U P E -2
C145 C 0.0150(13) 1.0194(10) 0.3122(14) 0.043(5) Uani 0.18 1 d D U P E -2
H207 H 0.0208 1.0472 0.3255 0.051 Uiso 0.18 1 calc R U P E -2
H208 H 0.0083 1.0231 0.2807 0.051 Uiso 0.18 1 calc R U P E -2
C146 C -0.0852(13) 0.9989(9) 0.3243(13) 0.033(4) Uani 0.18 1 d D U P E -2
H209 H -0.0837 0.9697 0.3146 0.040 Uiso 0.18 1 calc R U P E -2
H210 H -0.0808 0.9984 0.3561 0.040 Uiso 0.18 1 calc R U P E -2
C147 C -0.1927(14) 1.0163(9) 0.3082(9) 0.039(5) Uani 0.18 1 d D U P E -2
H211 H -0.2503 0.9996 0.3188 0.059 Uiso 0.18 1 calc R U P E -2
H212 H -0.1979 1.0449 0.3183 0.059 Uiso 0.18 1 calc R U P E -2
H213 H -0.2008 1.0160 0.2767 0.059 Uiso 0.18 1 calc R U P E -2
C148 C 0.1445(13) 0.7997(8) -0.0035(10) 0.061(5) Uani 0.2 1 d D U P F -1
H214 H 0.0824 0.8142 0.0066 0.092 Uiso 0.2 1 calc R U P F -1
H215 H 0.1368 0.7992 -0.0350 0.092 Uiso 0.2 1 calc R U P F -1
H216 H 0.1470 0.7713 0.0075 0.092 Uiso 0.2 1 calc R U P F -1
C149 C 0.2470(13) 0.8216(7) 0.0124(7) 0.043(4) Uani 0.2 1 d D U P F -1
H217 H 0.2529 0.8226 0.0441 0.051 Uiso 0.2 1 calc R U P F -1
H218 H 0.2427 0.8505 0.0018 0.051 Uiso 0.2 1 calc R U P F -1
C150 C 0.3483(12) 0.8018(7) -0.0013(10) 0.044(4) Uani 0.2 1 d D U P F -1
H219 H 0.3414 0.7998 -0.0330 0.053 Uiso 0.2 1 calc R U P F -1
H220 H 0.3547 0.7733 0.0104 0.053 Uiso 0.2 1 calc R U P F -1
C151 C 0.4510(12) 0.8257(8) 0.0137(9) 0.036(4) Uani 0.2 1 d D U P F -1
H221 H 0.4442 0.8545 0.0028 0.043 Uiso 0.2 1 calc R U P F -1
H222 H 0.4600 0.8268 0.0455 0.043 Uiso 0.2 1 calc R U P F -1
C152 C 0.5499(12) 0.8058(7) -0.0020(9) 0.032(3) Uani 0.2 1 d D U P F -1
H223 H 0.5551 0.7770 0.0091 0.038 Uiso 0.2 1 calc R U P F -1
H224 H 0.5384 0.8041 -0.0337 0.038 Uiso 0.2 1 calc R U P F -1
C153 C 0.6562(12) 0.8268(8) 0.0103(9) 0.036(4) Uani 0.2 1 d D U P F -1
H225 H 0.6663 0.8287 0.0420 0.044 Uiso 0.2 1 calc R U P F -1
H226 H 0.6502 0.8554 -0.0009 0.044 Uiso 0.2 1 calc R U P F -1
C154 C 0.7612(12) 0.8076(9) -0.0045(11) 0.029(3) Uani 0.2 1 d D U P F -1
H227 H 0.7680 0.7790 0.0069 0.035 Uiso 0.2 1 calc R U P F -1
H228 H 0.7514 0.8055 -0.0362 0.035 Uiso 0.2 1 calc R U P F -1
C155 C 0.8669(11) 0.8296(7) 0.0081(8) 0.030(4) Uani 0.2 1 d D U P F -1
H229 H 0.8771 0.8323 0.0397 0.036 Uiso 0.2 1 calc R U P F -1
H230 H 0.8623 0.8579 -0.0042 0.036 Uiso 0.2 1 calc R U P F -1
C156 C 0.9649(10) 0.8082(6) -0.0064(7) 0.034(3) Uani 0.2 1 d D U P F -1
H231 H 0.9641 0.7788 0.0025 0.041 Uiso 0.2 1 calc R U P F -1
H232 H 0.9596 0.8089 -0.0382 0.041 Uiso 0.2 1 calc R U P F -1
C157 C 1.0696(10) 0.8269(6) 0.0108(7) 0.039(3) Uani 0.2 1 d D U P F -1
H233 H 1.0728 0.8263 0.0425 0.047 Uiso 0.2 1 calc R U P F -1
H234 H 1.0680 0.8564 0.0022 0.047 Uiso 0.2 1 calc R U P F -1
C158 C 1.1772(11) 0.8082(9) -0.0017(11) 0.039(4) Uani 0.2 1 d D U P F -1
H235 H 1.1744 0.7780 0.0038 0.047 Uiso 0.2 1 calc R U P F -1
H236 H 1.1772 0.8117 -0.0331 0.047 Uiso 0.2 1 calc R U P F -1
C159 C 1.2835(11) 0.8233(9) 0.0186(9) 0.042(4) Uani 0.2 1 d D U P F -1
H237 H 1.2885 0.8170 0.0497 0.051 Uiso 0.2 1 calc R U P F -1
H238 H 1.2853 0.8538 0.0156 0.051 Uiso 0.2 1 calc R U P F -1
C160 C 1.3832(13) 0.8054(13) 0.0006(14) 0.039(4) Uani 0.2 1 d D U P F -1
H239 H 1.3745 0.8089 -0.0309 0.047 Uiso 0.2 1 calc R U P F -1
H240 H 1.3862 0.7753 0.0067 0.047 Uiso 0.2 1 calc R U P F -1
C161 C 1.4908(13) 0.8247(10) 0.0184(9) 0.035(4) Uani 0.2 1 d D U P F -1
H241 H 1.4864 0.8551 0.0143 0.042 Uiso 0.2 1 calc R U P F -1
H242 H 1.5027 0.8193 0.0497 0.042 Uiso 0.2 1 calc R U P F -1
C162 C 1.5854(15) 0.8087(13) -0.0022(16) 0.036(4) Uani 0.2 1 d D U P F -1
H243 H 1.5851 0.7781 0.0000 0.043 Uiso 0.2 1 calc R U P F -1
H244 H 1.5742 0.8157 -0.0331 0.043 Uiso 0.2 1 calc R U P F -1
C163 C 1.6950(15) 0.8236(10) 0.0149(12) 0.049(7) Uani 0.2 1 d D U P F -1
H245 H 1.7500 0.8109 -0.0012 0.074 Uiso 0.2 1 calc R U P F -1
H246 H 1.6982 0.8538 0.0120 0.074 Uiso 0.2 1 calc R U P F -1
H247 H 1.7092 0.8160 0.0453 0.074 Uiso 0.2 1 calc R U P F -1
C164 C 0.3786(17) 0.8042(15) -0.0059(16) 0.051(7) Uani 0.17 1 d D U P G -2
H248 H 0.3160 0.8198 0.0024 0.077 Uiso 0.17 1 calc R U P G -2
H249 H 0.3729 0.8015 -0.0372 0.077 Uiso 0.17 1 calc R U P G -2
H250 H 0.3799 0.7767 0.0073 0.077 Uiso 0.17 1 calc R U P G -2
C165 C 0.4810(15) 0.8268(12) 0.0093(13) 0.036(5) Uani 0.17 1 d D U P G -2
H251 H 0.4853 0.8301 0.0409 0.044 Uiso 0.17 1 calc R U P G -2
H252 H 0.4783 0.8548 -0.0035 0.044 Uiso 0.17 1 calc R U P G -2
C166 C 0.5823(16) 0.8049(12) -0.002(2) 0.037(5) Uani 0.17 1 d D U P G -2
H253 H 0.5734 0.7982 -0.0330 0.045 Uiso 0.17 1 calc R U P G -2
H254 H 0.5903 0.7785 0.0141 0.045 Uiso 0.17 1 calc R U P G -2
C167 C 0.6850(14) 0.8303(10) 0.0078(14) 0.035(4) Uani 0.17 1 d D U P G -2
H255 H 0.6970 0.8358 0.0391 0.042 Uiso 0.17 1 calc R U P G -2
H256 H 0.6766 0.8572 -0.0072 0.042 Uiso 0.17 1 calc R U P G -2
C168 C 0.7826(12) 0.8075(13) -0.0064(16) 0.031(4) Uani 0.17 1 d D U P G -2
H257 H 0.7783 0.7782 0.0026 0.037 Uiso 0.17 1 calc R U P G -2
H258 H 0.7771 0.8080 -0.0381 0.037 Uiso 0.17 1 calc R U P G -2
C169 C 0.8915(11) 0.8240(10) 0.0104(12) 0.031(4) Uani 0.17 1 d D U P G -2
H259 H 0.8973 0.8213 0.0421 0.038 Uiso 0.17 1 calc R U P G -2
H260 H 0.8911 0.8540 0.0039 0.038 Uiso 0.17 1 calc R U P G -2
C170 C 0.9982(11) 0.8060(7) -0.0043(8) 0.031(4) Uani 0.17 1 d D U P G -2
H261 H 1.0006 0.7761 0.0026 0.037 Uiso 0.17 1 calc R U P G -2
H262 H 0.9937 0.8085 -0.0359 0.037 Uiso 0.17 1 calc R U P G -2
C171 C 1.1045(11) 0.8250(7) 0.0142(7) 0.033(4) Uani 0.17 1 d D U P G -2
H263 H 1.1044 0.8547 0.0065 0.040 Uiso 0.17 1 calc R U P G -2
H264 H 1.1098 0.8230 0.0459 0.040 Uiso 0.17 1 calc R U P G -2
C172 C 1.2033(11) 0.8049(7) -0.0012(9) 0.029(4) Uani 0.17 1 d D U P G -2
H265 H 1.2087 0.7761 0.0099 0.035 Uiso 0.17 1 calc R U P G -2
H266 H 1.1934 0.8034 -0.0329 0.035 Uiso 0.17 1 calc R U P G -2
C173 C 1.3062(12) 0.8266(7) 0.0123(8) 0.033(4) Uani 0.17 1 d D U P G -2
H267 H 1.3126 0.8293 0.0440 0.039 Uiso 0.17 1 calc R U P G -2
H268 H 1.3001 0.8550 0.0003 0.039 Uiso 0.17 1 calc R U P G -2
C174 C 1.4136(12) 0.8077(8) -0.0001(10) 0.030(4) Uani 0.17 1 d D U P G -2
H269 H 1.4193 0.7792 0.0116 0.037 Uiso 0.17 1 calc R U P G -2
H270 H 1.4076 0.8053 -0.0318 0.037 Uiso 0.17 1 calc R U P G -2
C175 C 1.5176(12) 0.8294(8) 0.0139(9) 0.031(4) Uani 0.17 1 d D U P G -2
H271 H 1.5301 0.8289 0.0456 0.038 Uiso 0.17 1 calc R U P G -2
H272 H 1.5114 0.8587 0.0047 0.038 Uiso 0.17 1 calc R U P G -2
C176 C 1.6145(13) 0.8099(9) -0.0045(10) 0.033(4) Uani 0.17 1 d D U P G -2
H273 H 1.6172 0.7800 0.0029 0.040 Uiso 0.17 1 calc R U P G -2
H274 H 1.6041 0.8121 -0.0362 0.040 Uiso 0.17 1 calc R U P G -2
C177 C 1.7224(13) 0.8296(8) 0.0117(10) 0.037(4) Uani 0.17 1 d D U P G -2
H275 H 1.7227 0.8589 0.0024 0.044 Uiso 0.17 1 calc R U P G -2
H276 H 1.7312 0.8291 0.0435 0.044 Uiso 0.17 1 calc R U P G -2
C178 C 1.8147(13) 0.8075(8) -0.0046(9) 0.035(4) Uani 0.17 1 d D U P G -2
H277 H 1.8150 0.7787 0.0063 0.042 Uiso 0.17 1 calc R U P G -2
H278 H 1.8010 0.8061 -0.0363 0.042 Uiso 0.17 1 calc R U P G -2
C179 C 1.9246(14) 0.8251(12) 0.0065(15) 0.043(6) Uani 0.17 1 d D U P G -2
H279 H 1.9784 0.8078 -0.0061 0.065 Uiso 0.17 1 calc R U P G -2
H280 H 1.9270 0.8533 -0.0050 0.065 Uiso 0.17 1 calc R U P G -2
H281 H 1.9411 0.8258 0.0378 0.065 Uiso 0.17 1 calc R U P G -2
C180 C 0.3724(19) 0.8217(11) 0.0235(11) 0.046(6) Uani 0.11 1 d D U P H -3
H282 H 0.3048 0.8091 0.0105 0.069 Uiso 0.11 1 calc R U P H -3
H283 H 0.3854 0.8134 0.0537 0.069 Uiso 0.11 1 calc R U P H -3
H284 H 0.3664 0.8520 0.0216 0.069 Uiso 0.11 1 calc R U P H -3
C181 C 0.4650(18) 0.8076(12) 0.0000(12) 0.042(5) Uani 0.11 1 d D U P H -3
H285 H 0.4498 0.8154 -0.0306 0.050 Uiso 0.11 1 calc R U P H -3
H286 H 0.4687 0.7770 0.0014 0.050 Uiso 0.11 1 calc R U P H -3
C182 C 0.5747(17) 0.8249(10) 0.0170(11) 0.043(5) Uani 0.11 1 d D U P H -3
H287 H 0.5875 0.8192 0.0481 0.052 Uiso 0.11 1 calc R U P H -3
H288 H 0.5733 0.8554 0.0132 0.052 Uiso 0.11 1 calc R U P H -3
C183 C 0.6685(17) 0.8073(11) -0.0049(10) 0.041(4) Uani 0.11 1 d D U P H -3
H289 H 0.6681 0.7768 -0.0024 0.049 Uiso 0.11 1 calc R U P H -3
H290 H 0.6583 0.8144 -0.0358 0.049 Uiso 0.11 1 calc R U P H -3
C184 C 0.7776(16) 0.8236(10) 0.0144(10) 0.046(4) Uani 0.11 1 d D U P H -3
H291 H 0.7755 0.8542 0.0128 0.055 Uiso 0.11 1 calc R U P H -3
H292 H 0.7866 0.8161 0.0452 0.055 Uiso 0.11 1 calc R U P H -3
C185 C 0.8761(16) 0.8092(10) -0.0051(10) 0.043(4) Uani 0.11 1 d D U P H -3
H293 H 0.8619 0.8136 -0.0365 0.052 Uiso 0.11 1 calc R U P H -3
H294 H 0.8816 0.7789 -0.0004 0.052 Uiso 0.11 1 calc R U P H -3
C186 C 0.9889(16) 0.8278(8) 0.0092(10) 0.042(4) Uani 0.11 1 d D U P H -3
H295 H 0.9899 0.8563 -0.0025 0.051 Uiso 0.11 1 calc R U P H -3
H296 H 0.9953 0.8303 0.0409 0.051 Uiso 0.11 1 calc R U P H -3
C187 C 1.0895(15) 0.8062(9) -0.0024(11) 0.045(4) Uani 0.11 1 d D U P H -3
H297 H 1.0864 0.8042 -0.0341 0.054 Uiso 0.11 1 calc R U P H -3
H298 H 1.0908 0.7776 0.0092 0.054 Uiso 0.11 1 calc R U P H -3
C188 C 1.1934(16) 0.8281(9) 0.0146(11) 0.047(4) Uani 0.11 1 d D U P H -3
H299 H 1.1909 0.8567 0.0033 0.057 Uiso 0.11 1 calc R U P H -3
H300 H 1.1959 0.8298 0.0463 0.057 Uiso 0.11 1 calc R U P H -3
C189 C 1.2944(16) 0.8084(9) 0.0038(12) 0.044(4) Uani 0.11 1 d D U P H -3
H301 H 1.2839 0.8017 -0.0272 0.053 Uiso 0.11 1 calc R U P H -3
H302 H 1.3009 0.7816 0.0193 0.053 Uiso 0.11 1 calc R U P H -3
C190 C 1.4051(16) 0.8304(9) 0.0122(13) 0.043(5) Uani 0.11 1 d D U P H -3
H303 H 1.3986 0.8573 -0.0029 0.051 Uiso 0.11 1 calc R U P H -3
H304 H 1.4166 0.8366 0.0433 0.051 Uiso 0.11 1 calc R U P H -3
C191 C 1.5059(17) 0.8101(10) 0.0004(15) 0.038(4) Uani 0.11 1 d D U P H -3
H305 H 1.4964 0.8040 -0.0307 0.046 Uiso 0.11 1 calc R U P H -3
H306 H 1.5149 0.7834 0.0158 0.046 Uiso 0.11 1 calc R U P H -3
C192 C 1.6097(16) 0.8352(8) 0.0102(11) 0.038(4) Uani 0.11 1 d D U P H -3
H307 H 1.6185 0.8419 0.0412 0.045 Uiso 0.11 1 calc R U P H -3
H308 H 1.6014 0.8617 -0.0057 0.045 Uiso 0.11 1 calc R U P H -3
C193 C 1.7126(17) 0.8139(9) -0.0012(13) 0.034(4) Uani 0.11 1 d D U P H -3
H309 H 1.7238 0.7883 0.0161 0.041 Uiso 0.11 1 calc R U P H -3
H310 H 1.7026 0.8057 -0.0318 0.041 Uiso 0.11 1 calc R U P H -3
C194 C 1.8115(18) 0.8403(9) 0.0064(11) 0.045(5) Uani 0.11 1 d D U P H -3
H311 H 1.8014 0.8647 -0.0127 0.054 Uiso 0.11 1 calc R U P H -3
H312 H 1.8165 0.8505 0.0363 0.054 Uiso 0.11 1 calc R U P H -3
C195 C 1.9169(19) 0.8208(16) 0.000(2) 0.042(8) Uani 0.11 1 d D U P H -3
H313 H 1.9755 0.8410 0.0055 0.063 Uiso 0.11 1 calc R U P H -3
H314 H 1.9300 0.7970 0.0189 0.063 Uiso 0.11 1 calc R U P H -3
H315 H 1.9148 0.8113 -0.0303 0.063 Uiso 0.11 1 calc R U P H -3


_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 C6 1.519(4) . ?
C1 C33 1.527(4) . ?
C1 H1 0.9900 . ?
C1 H2 0.9900 . ?
C2 C9 1.516(4) . ?
C2 C12 1.519(4) . ?
C2 H3 0.9900 . ?
C2 H4 0.9900 . ?
C3 C15 1.518(4) . ?
C3 C18 1.521(4) . ?
C3 H5 0.9900 . ?
C3 H6 0.9900 . ?
C4 C24 1.517(4) . ?
C4 C21 1.520(4) . ?
C4 H7 0.9900 . ?
C4 H8 0.9900 . ?
C5 C27 1.516(4) . ?
C5 C30 1.517(4) . ?
C5 H9 0.9900 . ?
C5 H10 0.9900 . ?
C6 C11 1.389(4) . ?
C6 C7 1.396(4) . ?
C7 O1 1.381(4) . ?
C7 C8 1.383(4) . ?
C8 C9 1.388(4) . ?
C8 H11 0.9500 . ?
C9 C10 1.397(4) . ?
C10 O2 1.378(4) . ?
C10 C11 1.389(4) . ?
C11 H12 0.9500 . ?
C12 C17 1.381(4) . ?
C12 C13 1.386(4) . ?
C13 O3 1.387(3) . ?
C13 C14 1.390(4) . ?
C14 C15 1.394(4) . ?
C14 H13 0.9500 . ?
C15 C16 1.387(4) . ?
C16 O4 1.381(3) . ?
C16 C17 1.389(4) . ?
C17 H14 0.9500 . ?
C18 C23 1.384(4) . ?
C18 C19 1.397(4) . ?
C19 O5 1.374(3) . ?
C19 C20 1.394(4) . ?
C20 C21 1.387(4) . ?
C20 H15 0.9500 . ?
C21 C22 1.391(4) . ?
C22 O6 1.386(3) . ?
C22 C23 1.389(4) . ?
C23 H16 0.9500 . ?
C24 C29 1.377(4) . ?
C24 C25 1.400(4) . ?
C25 O7 1.387(3) . ?
C25 C26 1.388(4) . ?
C26 C27 1.390(4) . ?
C26 H17 0.9500 . ?
C27 C28 1.392(4) . ?
C28 O8 1.383(4) . ?
C28 C29 1.397(4) . ?
C29 H18 0.9500 . ?
C30 C31 1.388(4) . ?
C30 C35 1.394(4) . ?
C31 O9 1.386(4) . ?
C31 C32 1.398(4) . ?
C32 C33 1.388(4) . ?
C32 H19 0.9500 . ?
C33 C34 1.388(4) . ?
C34 O10 1.386(3) . ?
C34 C35 1.386(4) . ?
C35 H20 0.9500 . ?
O1 C36 1.421(4) . ?
C36 C37 1.494(5) . ?
C36 H21 0.9900 . ?
C36 H22 0.9900 . ?
C37 H23 0.9800 . ?
C37 H24 0.9800 . ?
C37 H25 0.9800 . ?
O2 C38 1.422(4) . ?
C38 C39 1.502(5) . ?
C38 H26 0.9900 . ?
C38 H27 0.9900 . ?
C39 H28 0.9800 . ?
C39 H29 0.9800 . ?
C39 H30 0.9800 . ?
O3 C40 1.410(4) . ?
C40 C41 1.507(5) . ?
C40 H31 0.9900 . ?
C40 H32 0.9900 . ?
C41 H33 0.9800 . ?
C41 H34 0.9800 . ?
C41 H35 0.9800 . ?
O4 C42 1.427(3) . ?
C42 C43 1.495(4) . ?
C42 H36 0.9900 . ?
C42 H37 0.9900 . ?
C43 H38 0.9800 . ?
C43 H39 0.9800 . ?
C43 H40 0.9800 . ?
O5 C44 1.431(3) . ?
C44 C45 1.502(4) . ?
C44 H41 0.9900 . ?
C44 H42 0.9900 . ?
C45 H43 0.9800 . ?
C45 H44 0.9800 . ?
C45 H45 0.9800 . ?
O6 C46 1.430(3) . ?
C46 C47 1.502(4) . ?
C46 H46 0.9900 . ?
C46 H47 0.9900 . ?
C47 H48 0.9800 . ?
C47 H49 0.9800 . ?
C47 H50 0.9800 . ?
O7 C48 1.424(4) . ?
C48 C49 1.501(4) . ?
C48 H51 0.9900 . ?
C48 H52 0.9900 . ?
C49 H53 0.9800 . ?
C49 H54 0.9800 . ?
C49 H55 0.9800 . ?
O8 C50 1.430(4) . ?
C50 C51 1.491(5) . ?
C50 H56 0.9900 . ?
C50 H57 0.9900 . ?
C51 H58 0.9800 . ?
C51 H59 0.9800 . ?
C51 H60 0.9800 . ?
O9 C52 1.429(4) . ?
C52 C53 1.510(4) . ?
C52 H61 0.9900 . ?
C52 H62 0.9900 . ?
C53 H63 0.9800 . ?
C53 H64 0.9800 . ?
C53 H65 0.9800 . ?
O10 C54 1.430(4) . ?
C54 C55 1.504(4) . ?
C54 H66 0.9900 . ?
C54 H67 0.9900 . ?
C55 H68 0.9800 . ?
C55 H69 0.9800 . ?
C55 H70 0.9800 . ?
C56 C88 1.518(4) . ?
C56 C61 1.519(4) . ?
C56 H71 0.9900 . ?
C56 H72 0.9900 . ?
C57 C64 1.516(4) . ?
C57 C67 1.516(4) . ?
C57 H73 0.9900 . ?
C57 H74 0.9900 . ?
C58 C70 1.519(4) . ?
C58 C73 1.520(4) . ?
C58 H75 0.9900 . ?
C58 H76 0.9900 . ?
C59 C76 1.518(4) . ?
C59 C79 1.520(4) . ?
C59 H77 0.9900 . ?
C59 H78 0.9900 . ?
C60 C85 1.516(4) . ?
C60 C82 1.519(4) . ?
C60 H79 0.9900 . ?
C60 H80 0.9900 . ?
C61 C66 1.389(4) . ?
C61 C62 1.390(4) . ?
C62 C63 1.396(4) . ?
C62 H81 0.9500 . ?
C63 O11 1.381(3) . ?
C63 C64 1.389(4) . ?
C64 C65 1.397(4) . ?
C65 C66 1.383(4) . ?
C65 H82 0.9500 . ?
C66 O12 1.381(3) . ?
C67 C72 1.389(4) . ?
C67 C68 1.398(4) . ?
C68 C69 1.393(4) . ?
C68 H83 0.9500 . ?
C69 O13 1.379(3) . ?
C69 C70 1.389(4) . ?
C70 C71 1.395(4) . ?
C71 C72 1.393(4) . ?
C71 H84 0.9500 . ?
C72 O14 1.379(3) . ?
C73 C74 1.384(4) . ?
C73 C78 1.400(4) . ?
C74 C75 1.395(4) . ?
C74 H85 0.9500 . ?
C75 C76 1.388(4) . ?
C75 O15 1.392(3) . ?
C76 C77 1.387(4) . ?
C77 C78 1.391(4) . ?
C77 H86 0.9500 . ?
C78 O16 1.373(3) . ?
C79 C80 1.390(4) . ?
C79 C84 1.396(4) . ?
C80 C81 1.382(4) . ?
C80 H87 0.9500 . ?
C81 C82 1.390(4) . ?
C81 O17 1.393(3) . ?
C82 C83 1.386(4) . ?
C83 C84 1.392(4) . ?
C83 H88 0.9500 . ?
C84 O18 1.383(3) . ?
C85 C86 1.388(4) . ?
C85 C90 1.394(4) . ?
C86 C87 1.395(4) . ?
C86 H89 0.9500 . ?
C87 O19 1.382(3) . ?
C87 C88 1.391(4) . ?
C88 C89 1.388(4) . ?
C89 C90 1.386(4) . ?
C89 H90 0.9500 . ?
C90 O20 1.385(3) . ?
O11 C91 1.411(4) . ?
C91 C92 1.506(5) . ?
C91 H91 0.9900 . ?
C91 H92 0.9900 . ?
C92 H93 0.9800 . ?
C92 H94 0.9800 . ?
C92 H95 0.9800 . ?
O12 C93 1.437(4) . ?
C93 C94 1.498(4) . ?
C93 H96 0.9900 . ?
C93 H97 0.9900 . ?
C94 H98 0.9800 . ?
C94 H99 0.9800 . ?
C94 H100 0.9800 . ?
O13 C95 1.421(4) . ?
C95 C96 1.502(4) . ?
C95 H101 0.9900 . ?
C95 H102 0.9900 . ?
C96 H103 0.9800 . ?
C96 H104 0.9800 . ?
C96 H105 0.9800 . ?
O14 C97 1.434(3) . ?
C97 C98 1.501(4) . ?
C97 H106 0.9900 . ?
C97 H107 0.9900 . ?
C98 H108 0.9800 . ?
C98 H109 0.9800 . ?
C98 H110 0.9800 . ?
O15 C99 1.435(4) . ?
C99 C100 1.491(5) . ?
C99 H111 0.9900 . ?
C99 H112 0.9900 . ?
C100 H113 0.9800 . ?
C100 H114 0.9800 . ?
C100 H115 0.9800 . ?
O16 C101 1.422(4) . ?
C101 C102 1.502(4) . ?
C101 H116 0.9900 . ?
C101 H117 0.9900 . ?
C102 H118 0.9800 . ?
C102 H119 0.9800 . ?
C102 H120 0.9800 . ?
O17 C103 1.427(4) . ?
C103 C104 1.511(5) . ?
C103 H121 0.9900 . ?
C103 H122 0.9900 . ?
C104 H123 0.9800 . ?
C104 H124 0.9800 . ?
C104 H125 0.9800 . ?
O18 C105 1.429(4) . ?
C105 C106 1.502(4) . ?
C105 H126 0.9900 . ?
C105 H127 0.9900 . ?
C106 H128 0.9800 . ?
C106 H129 0.9800 . ?
C106 H130 0.9800 . ?
O19 C107 1.427(4) . ?
C107 C108 1.509(4) . ?
C107 H131 0.9900 . ?
C107 H132 0.9900 . ?
C108 H133 0.9800 . ?
C108 H134 0.9800 . ?
C108 H135 0.9800 . ?
O20 C109 1.423(4) . ?
C109 C110 1.512(4) . ?
C109 H136 0.9900 . ?
C109 H137 0.9900 . ?
C110 H138 0.9800 . ?
C110 H139 0.9800 . ?
C110 H140 0.9800 . ?
Cl1 C111 1.753(3) . ?
Cl2 C111 1.766(3) . ?
Cl3 C111 1.763(3) . ?
C111 H141 1.0000 . ?
Cl4 C113 1.736(8) . ?
Cl4 C112 1.798(5) . ?
Cl5 C113 1.721(8) . ?
Cl5 C112 1.770(5) . ?
Cl6 C112 1.712(5) . ?
Cl6 C113 1.832(8) . ?
C112 H142 1.0000 . ?
C113 H143 1.0000 . ?
Cl7 C114 1.72(2) . ?
Cl8 C114 1.72(2) . ?
Cl9 C114 1.72(2) . ?
C114 H144 1.0000 . ?
Cl10 C115 1.74(2) . ?
Cl11 C115 1.75(2) . ?
Cl12 C115 1.75(2) . ?
C115 H145 1.0000 . ?
C116 C117 1.496(8) . ?
C116 H146 0.9800 . ?
C116 H147 0.9800 . ?
C116 H148 0.9800 . ?
C117 C118 1.523(8) . ?
C117 H149 0.9900 . ?
C117 H150 0.9900 . ?
C118 C119 1.517(8) . ?
C118 H151 0.9900 . ?
C118 H152 0.9900 . ?
C119 C120 1.510(8) . ?
C119 H153 0.9900 . ?
C119 H154 0.9900 . ?
C120 C121 1.507(8) . ?
C120 H155 0.9900 . ?
C120 H156 0.9900 . ?
C121 C122 1.544(8) . ?
C121 H157 0.9900 . ?
C121 H158 0.9900 . ?
C122 C123 1.506(8) . ?
C122 H159 0.9900 . ?
C122 H160 0.9900 . ?
C123 C124 1.513(8) . ?
C123 H161 0.9900 . ?
C123 H162 0.9900 . ?
C124 C125 1.490(7) . ?
C124 H163 0.9900 . ?
C124 H164 0.9900 . ?
C125 C126 1.534(7) . ?
C125 H165 0.9900 . ?
C125 H166 0.9900 . ?
C126 C127 1.490(7) . ?
C126 H167 0.9900 . ?
C126 H168 0.9900 . ?
C127 C128 1.527(8) . ?
C127 H169 0.9900 . ?
C127 H170 0.9900 . ?
C128 C129 1.520(7) . ?
C128 H171 0.9900 . ?
C128 H172 0.9900 . ?
C129 C130 1.489(8) . ?
C129 H173 0.9900 . ?
C129 H174 0.9900 . ?
C130 C131 1.497(8) . ?
C130 H175 0.9900 . ?
C130 H176 0.9900 . ?
C131 H177 0.9800 . ?
C131 H178 0.9800 . ?
C131 H179 0.9800 . ?
C132 C133 1.490(11) . ?
C132 H180 0.9800 . ?
C132 H181 0.9800 . ?
C132 H182 0.9800 . ?
C133 C134 1.509(11) . ?
C133 H183 0.9900 . ?
C133 H184 0.9900 . ?
C134 C135 1.512(11) . ?
C134 H185 0.9900 . ?
C134 H186 0.9900 . ?
C135 C136 1.516(11) . ?
C135 H187 0.9900 . ?
C135 H188 0.9900 . ?
C136 C137 1.494(11) . ?
C136 H189 0.9900 . ?
C136 H190 0.9900 . ?
C137 C138 1.557(11) . ?
C137 H191 0.9900 . ?
C137 H192 0.9900 . ?
C138 C139 1.499(11) . ?
C138 H193 0.9900 . ?
C138 H194 0.9900 . ?
C139 C140 1.502(11) . ?
C139 H195 0.9900 . ?
C139 H196 0.9900 . ?
C140 C141 1.473(11) . ?
C140 H197 0.9900 . ?
C140 H198 0.9900 . ?
C141 C142 1.552(11) . ?
C141 H199 0.9900 . ?
C141 H200 0.9900 . ?
C142 C143 1.485(11) . ?
C142 H201 0.9900 . ?
C142 H202 0.9900 . ?
C143 C144 1.517(11) . ?
C143 H203 0.9900 . ?
C143 H204 0.9900 . ?
C144 C145 1.523(11) . ?
C144 H205 0.9900 . ?
C144 H206 0.9900 . ?
C145 C146 1.489(11) . ?
C145 H207 0.9900 . ?
C145 H208 0.9900 . ?
C146 C147 1.483(12) . ?
C146 H209 0.9900 . ?
C146 H210 0.9900 . ?
C147 H211 0.9800 . ?
C147 H212 0.9800 . ?
C147 H213 0.9800 . ?
C148 C149 1.491(11) . ?
C148 H214 0.9800 . ?
C148 H215 0.9800 . ?
C148 H216 0.9800 . ?
C149 C150 1.509(11) . ?
C149 H217 0.9900 . ?
C149 H218 0.9900 . ?
C150 C151 1.518(11) . ?
C150 H219 0.9900 . ?
C150 H220 0.9900 . ?
C151 C152 1.508(11) . ?
C151 H221 0.9900 . ?
C151 H222 0.9900 . ?
C152 C153 1.494(11) . ?
C152 H223 0.9900 . ?
C152 H224 0.9900 . ?
C153 C154 1.553(11) . ?
C153 H225 0.9900 . ?
C153 H226 0.9900 . ?
C154 C155 1.505(10) . ?
C154 H227 0.9900 . ?
C154 H228 0.9900 . ?
C155 C156 1.506(11) . ?
C155 H229 0.9900 . ?
C155 H230 0.9900 . ?
C156 C157 1.479(10) . ?
C156 H231 0.9900 . ?
C156 H232 0.9900 . ?
C157 C158 1.549(11) . ?
C157 H233 0.9900 . ?
C157 H234 0.9900 . ?
C158 C159 1.483(11) . ?
C158 H235 0.9900 . ?
C158 H236 0.9900 . ?
C159 C160 1.522(11) . ?
C159 H237 0.9900 . ?
C159 H238 0.9900 . ?
C160 C161 1.522(11) . ?
C160 H239 0.9900 . ?
C160 H240 0.9900 . ?
C161 C162 1.487(11) . ?
C161 H241 0.9900 . ?
C161 H242 0.9900 . ?
C162 C163 1.486(12) . ?
C162 H243 0.9900 . ?
C162 H244 0.9900 . ?
C163 H245 0.9800 . ?
C163 H246 0.9800 . ?
C163 H247 0.9800 . ?
C164 C165 1.495(12) . ?
C164 H248 0.9800 . ?
C164 H249 0.9800 . ?
C164 H250 0.9800 . ?
C165 C166 1.513(11) . ?
C165 H251 0.9900 . ?
C165 H252 0.9900 . ?
C166 C167 1.516(11) . ?
C166 H253 0.9900 . ?
C166 H254 0.9900 . ?
C167 C168 1.518(11) . ?
C167 H255 0.9900 . ?
C167 H256 0.9900 . ?
C168 C169 1.493(11) . ?
C168 H257 0.9900 . ?
C168 H258 0.9900 . ?
C169 C170 1.554(11) . ?
C169 H259 0.9900 . ?
C169 H260 0.9900 . ?
C170 C171 1.511(10) . ?
C170 H261 0.9900 . ?
C170 H262 0.9900 . ?
C171 C172 1.506(11) . ?
C171 H263 0.9900 . ?
C171 H264 0.9900 . ?
C172 C173 1.476(10) . ?
C172 H265 0.9900 . ?
C172 H266 0.9900 . ?
C173 C174 1.550(11) . ?
C173 H267 0.9900 . ?
C173 H268 0.9900 . ?
C174 C175 1.491(11) . ?
C174 H269 0.9900 . ?
C174 H270 0.9900 . ?
C175 C176 1.521(11) . ?
C175 H271 0.9900 . ?
C175 H272 0.9900 . ?
C176 C177 1.518(11) . ?
C176 H273 0.9900 . ?
C176 H274 0.9900 . ?
C177 C178 1.483(11) . ?
C177 H275 0.9900 . ?
C177 H276 0.9900 . ?
C178 C179 1.481(12) . ?
C178 H277 0.9900 . ?
C178 H278 0.9900 . ?
C179 H279 0.9800 . ?
C179 H280 0.9800 . ?
C179 H281 0.9800 . ?
C180 C181 1.495(12) . ?
C180 H282 0.9800 . ?
C180 H283 0.9800 . ?
C180 H284 0.9800 . ?
C181 C182 1.512(12) . ?
C181 H285 0.9900 . ?
C181 H286 0.9900 . ?
C182 C183 1.518(11) . ?
C182 H287 0.9900 . ?
C182 H288 0.9900 . ?
C183 C184 1.514(11) . ?
C183 H289 0.9900 . ?
C183 H290 0.9900 . ?
C184 C185 1.493(11) . ?
C184 H291 0.9900 . ?
C184 H292 0.9900 . ?
C185 C186 1.543(11) . ?
C185 H293 0.9900 . ?
C185 H294 0.9900 . ?
C186 C187 1.504(11) . ?
C186 H295 0.9900 . ?
C186 H296 0.9900 . ?
C187 C188 1.513(11) . ?
C187 H297 0.9900 . ?
C187 H298 0.9900 . ?
C188 C189 1.472(11) . ?
C188 H299 0.9900 . ?
C188 H300 0.9900 . ?
C189 C190 1.542(11) . ?
C189 H301 0.9900 . ?
C189 H302 0.9900 . ?
C190 C191 1.488(11) . ?
C190 H303 0.9900 . ?
C190 H304 0.9900 . ?
C191 C192 1.522(11) . ?
C191 H305 0.9900 . ?
C191 H306 0.9900 . ?
C192 C193 1.523(11) . ?
C192 H307 0.9900 . ?
C192 H308 0.9900 . ?
C193 C194 1.490(12) . ?
C193 H309 0.9900 . ?
C193 H310 0.9900 . ?
C194 C195 1.483(12) . ?
C194 H311 0.9900 . ?
C194 H312 0.9900 . ?
C195 H313 0.9800 . ?
C195 H314 0.9800 . ?
C195 H315 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
C6 C1 C33 112.8(2) . . ?
C6 C1 H1 109.0 . . ?
C33 C1 H1 109.0 . . ?
C6 C1 H2 109.0 . . ?
C33 C1 H2 109.0 . . ?
H1 C1 H2 107.8 . . ?
C9 C2 C12 110.0(2) . . ?
C9 C2 H3 109.7 . . ?
C12 C2 H3 109.7 . . ?
C9 C2 H4 109.7 . . ?
C12 C2 H4 109.7 . . ?
H3 C2 H4 108.2 . . ?
C15 C3 C18 112.3(2) . . ?
C15 C3 H5 109.1 . . ?
C18 C3 H5 109.1 . . ?
C15 C3 H6 109.1 . . ?
C18 C3 H6 109.1 . . ?
H5 C3 H6 107.9 . . ?
C24 C4 C21 111.4(2) . . ?
C24 C4 H7 109.3 . . ?
C21 C4 H7 109.3 . . ?
C24 C4 H8 109.3 . . ?
C21 C4 H8 109.3 . . ?
H7 C4 H8 108.0 . . ?
C27 C5 C30 111.6(2) . . ?
C27 C5 H9 109.3 . . ?
C30 C5 H9 109.3 . . ?
C27 C5 H10 109.3 . . ?
C30 C5 H10 109.3 . . ?
H9 C5 H10 108.0 . . ?
C11 C6 C7 118.4(3) . . ?
C11 C6 C1 120.2(3) . . ?
C7 C6 C1 121.4(3) . . ?
O1 C7 C8 123.5(3) . . ?
O1 C7 C6 116.0(3) . . ?
C8 C7 C6 120.5(3) . . ?
C7 C8 C9 121.2(3) . . ?
C7 C8 H11 119.4 . . ?
C9 C8 H11 119.4 . . ?
C8 C9 C10 118.5(3) . . ?
C8 C9 C2 120.0(3) . . ?
C10 C9 C2 121.4(3) . . ?
O2 C10 C11 123.6(3) . . ?
O2 C10 C9 116.2(3) . . ?
C11 C10 C9 120.2(3) . . ?
C10 C11 C6 121.2(3) . . ?
C10 C11 H12 119.4 . . ?
C6 C11 H12 119.4 . . ?
C17 C12 C13 118.9(3) . . ?
C17 C12 C2 119.8(3) . . ?
C13 C12 C2 121.1(3) . . ?
C12 C13 O3 116.7(2) . . ?
C12 C13 C14 120.5(3) . . ?
O3 C13 C14 122.8(3) . . ?
C13 C14 C15 120.3(3) . . ?
C13 C14 H13 119.9 . . ?
C15 C14 H13 119.9 . . ?
C16 C15 C14 119.0(3) . . ?
C16 C15 C3 121.2(2) . . ?
C14 C15 C3 119.8(2) . . ?
O4 C16 C15 116.6(2) . . ?
O4 C16 C17 123.2(3) . . ?
C15 C16 C17 120.2(3) . . ?
C12 C17 C16 121.0(3) . . ?
C12 C17 H14 119.5 . . ?
C16 C17 H14 119.5 . . ?
C23 C18 C19 118.6(3) . . ?
C23 C18 C3 120.9(2) . . ?
C19 C18 C3 120.5(2) . . ?
O5 C19 C20 123.4(2) . . ?
O5 C19 C18 116.7(2) . . ?
C20 C19 C18 119.9(3) . . ?
C21 C20 C19 121.4(3) . . ?
C21 C20 H15 119.3 . . ?
C19 C20 H15 119.3 . . ?
C20 C21 C22 118.4(3) . . ?
C20 C21 C4 120.1(3) . . ?
C22 C21 C4 121.5(3) . . ?
O6 C22 C23 123.6(3) . . ?
O6 C22 C21 115.9(2) . . ?
C23 C22 C21 120.5(3) . . ?
C18 C23 C22 121.2(3) . . ?
C18 C23 H16 119.4 . . ?
C22 C23 H16 119.4 . . ?
C29 C24 C25 118.6(3) . . ?
C29 C24 C4 120.5(3) . . ?
C25 C24 C4 120.8(3) . . ?
O7 C25 C26 123.4(3) . . ?
O7 C25 C24 116.6(3) . . ?
C26 C25 C24 120.0(3) . . ?
C25 C26 C27 121.2(3) . . ?
C25 C26 H17 119.4 . . ?
C27 C26 H17 119.4 . . ?
C26 C27 C28 118.7(3) . . ?
C26 C27 C5 119.6(3) . . ?
C28 C27 C5 121.6(3) . . ?
O8 C28 C27 116.3(3) . . ?
O8 C28 C29 123.9(3) . . ?
C27 C28 C29 119.8(3) . . ?
C24 C29 C28 121.5(3) . . ?
C24 C29 H18 119.2 . . ?
C28 C29 H18 119.2 . . ?
C31 C30 C35 118.4(3) . . ?
C31 C30 C5 122.4(3) . . ?
C35 C30 C5 119.2(3) . . ?
O9 C31 C30 116.7(3) . . ?
O9 C31 C32 123.3(3) . . ?
C30 C31 C32 120.0(3) . . ?
C33 C32 C31 121.3(3) . . ?
C33 C32 H19 119.4 . . ?
C31 C32 H19 119.4 . . ?
C32 C33 C34 118.6(3) . . ?
C32 C33 C1 120.5(3) . . ?
C34 C33 C1 120.9(3) . . ?
O10 C34 C35 124.0(3) . . ?
O10 C34 C33 115.8(3) . . ?
C35 C34 C33 120.2(3) . . ?
C34 C35 C30 121.5(3) . . ?
C34 C35 H20 119.3 . . ?
C30 C35 H20 119.3 . . ?
C7 O1 C36 117.5(2) . . ?
O1 C36 C37 107.7(3) . . ?
O1 C36 H21 110.2 . . ?
C37 C36 H21 110.2 . . ?
O1 C36 H22 110.2 . . ?
C37 C36 H22 110.2 . . ?
H21 C36 H22 108.5 . . ?
C36 C37 H23 109.5 . . ?
C36 C37 H24 109.5 . . ?
H23 C37 H24 109.5 . . ?
C36 C37 H25 109.5 . . ?
H23 C37 H25 109.5 . . ?
H24 C37 H25 109.5 . . ?
C10 O2 C38 118.4(2) . . ?
O2 C38 C39 107.1(3) . . ?
O2 C38 H26 110.3 . . ?
C39 C38 H26 110.3 . . ?
O2 C38 H27 110.3 . . ?
C39 C38 H27 110.3 . . ?
H26 C38 H27 108.6 . . ?
C38 C39 H28 109.5 . . ?
C38 C39 H29 109.5 . . ?
H28 C39 H29 109.5 . . ?
C38 C39 H30 109.5 . . ?
H28 C39 H30 109.5 . . ?
H29 C39 H30 109.5 . . ?
C13 O3 C40 117.4(2) . . ?
O3 C40 C41 107.4(3) . . ?
O3 C40 H31 110.2 . . ?
C41 C40 H31 110.2 . . ?
O3 C40 H32 110.2 . . ?
C41 C40 H32 110.2 . . ?
H31 C40 H32 108.5 . . ?
C40 C41 H33 109.5 . . ?
C40 C41 H34 109.5 . . ?
H33 C41 H34 109.5 . . ?
C40 C41 H35 109.5 . . ?
H33 C41 H35 109.5 . . ?
H34 C41 H35 109.5 . . ?
C16 O4 C42 117.5(2) . . ?
O4 C42 C43 107.8(2) . . ?
O4 C42 H36 110.2 . . ?
C43 C42 H36 110.2 . . ?
O4 C42 H37 110.2 . . ?
C43 C42 H37 110.2 . . ?
H36 C42 H37 108.5 . . ?
C42 C43 H38 109.5 . . ?
C42 C43 H39 109.5 . . ?
H38 C43 H39 109.5 . . ?
C42 C43 H40 109.5 . . ?
H38 C43 H40 109.5 . . ?
H39 C43 H40 109.5 . . ?
C19 O5 C44 116.9(2) . . ?
O5 C44 C45 108.0(2) . . ?
O5 C44 H41 110.1 . . ?
C45 C44 H41 110.1 . . ?
O5 C44 H42 110.1 . . ?
C45 C44 H42 110.1 . . ?
H41 C44 H42 108.4 . . ?
C44 C45 H43 109.5 . . ?
C44 C45 H44 109.5 . . ?
H43 C45 H44 109.5 . . ?
C44 C45 H45 109.5 . . ?
H43 C45 H45 109.5 . . ?
H44 C45 H45 109.5 . . ?
C22 O6 C46 117.4(2) . . ?
O6 C46 C47 107.2(2) . . ?
O6 C46 H46 110.3 . . ?
C47 C46 H46 110.3 . . ?
O6 C46 H47 110.3 . . ?
C47 C46 H47 110.3 . . ?
H46 C46 H47 108.5 . . ?
C46 C47 H48 109.5 . . ?
C46 C47 H49 109.5 . . ?
H48 C47 H49 109.5 . . ?
C46 C47 H50 109.5 . . ?
H48 C47 H50 109.5 . . ?
H49 C47 H50 109.5 . . ?
C25 O7 C48 117.5(2) . . ?
O7 C48 C49 107.8(3) . . ?
O7 C48 H51 110.2 . . ?
C49 C48 H51 110.2 . . ?
O7 C48 H52 110.2 . . ?
C49 C48 H52 110.2 . . ?
H51 C48 H52 108.5 . . ?
C48 C49 H53 109.5 . . ?
C48 C49 H54 109.5 . . ?
H53 C49 H54 109.5 . . ?
C48 C49 H55 109.5 . . ?
H53 C49 H55 109.5 . . ?
H54 C49 H55 109.5 . . ?
C28 O8 C50 116.9(2) . . ?
O8 C50 C51 107.4(3) . . ?
O8 C50 H56 110.2 . . ?
C51 C50 H56 110.2 . . ?
O8 C50 H57 110.2 . . ?
C51 C50 H57 110.2 . . ?
H56 C50 H57 108.5 . . ?
C50 C51 H58 109.5 . . ?
C50 C51 H59 109.5 . . ?
H58 C51 H59 109.5 . . ?
C50 C51 H60 109.5 . . ?
H58 C51 H60 109.5 . . ?
H59 C51 H60 109.5 . . ?
C31 O9 C52 116.4(2) . . ?
O9 C52 C53 107.4(2) . . ?
O9 C52 H61 110.2 . . ?
C53 C52 H61 110.2 . . ?
O9 C52 H62 110.2 . . ?
C53 C52 H62 110.2 . . ?
H61 C52 H62 108.5 . . ?
C52 C53 H63 109.5 . . ?
C52 C53 H64 109.5 . . ?
H63 C53 H64 109.5 . . ?
C52 C53 H65 109.5 . . ?
H63 C53 H65 109.5 . . ?
H64 C53 H65 109.5 . . ?
C34 O10 C54 116.7(2) . . ?
O10 C54 C55 106.7(3) . . ?
O10 C54 H66 110.4 . . ?
C55 C54 H66 110.4 . . ?
O10 C54 H67 110.4 . . ?
C55 C54 H67 110.4 . . ?
H66 C54 H67 108.6 . . ?
C54 C55 H68 109.5 . . ?
C54 C55 H69 109.5 . . ?
H68 C55 H69 109.5 . . ?
C54 C55 H70 109.5 . . ?
H68 C55 H70 109.5 . . ?
H69 C55 H70 109.5 . . ?
C88 C56 C61 111.2(2) . . ?
C88 C56 H71 109.4 . . ?
C61 C56 H71 109.4 . . ?
C88 C56 H72 109.4 . . ?
C61 C56 H72 109.4 . . ?
H71 C56 H72 108.0 . . ?
C64 C57 C67 112.4(2) . . ?
C64 C57 H73 109.1 . . ?
C67 C57 H73 109.1 . . ?
C64 C57 H74 109.1 . . ?
C67 C57 H74 109.1 . . ?
H73 C57 H74 107.9 . . ?
C70 C58 C73 111.9(2) . . ?
C70 C58 H75 109.2 . . ?
C73 C58 H75 109.2 . . ?
C70 C58 H76 109.2 . . ?
C73 C58 H76 109.2 . . ?
H75 C58 H76 107.9 . . ?
C76 C59 C79 111.8(2) . . ?
C76 C59 H77 109.3 . . ?
C79 C59 H77 109.3 . . ?
C76 C59 H78 109.3 . . ?
C79 C59 H78 109.3 . . ?
H77 C59 H78 107.9 . . ?
C85 C60 C82 112.2(2) . . ?
C85 C60 H79 109.2 . . ?
C82 C60 H79 109.2 . . ?
C85 C60 H80 109.2 . . ?
C82 C60 H80 109.2 . . ?
H79 C60 H80 107.9 . . ?
C66 C61 C62 118.5(3) . . ?
C66 C61 C56 121.2(3) . . ?
C62 C61 C56 120.2(3) . . ?
C61 C62 C63 121.3(3) . . ?
C61 C62 H81 119.3 . . ?
C63 C62 H81 119.3 . . ?
O11 C63 C64 116.5(2) . . ?
O11 C63 C62 123.5(3) . . ?
C64 C63 C62 120.0(3) . . ?
C63 C64 C65 118.4(3) . . ?
C63 C64 C57 121.7(3) . . ?
C65 C64 C57 119.9(3) . . ?
C66 C65 C64 121.4(3) . . ?
C66 C65 H82 119.3 . . ?
C64 C65 H82 119.3 . . ?
O12 C66 C65 123.3(3) . . ?
O12 C66 C61 116.4(2) . . ?
C65 C66 C61 120.4(3) . . ?
C72 C67 C68 118.5(3) . . ?
C72 C67 C57 122.0(3) . . ?
C68 C67 C57 119.5(3) . . ?
C69 C68 C67 121.0(3) . . ?
C69 C68 H83 119.5 . . ?
C67 C68 H83 119.5 . . ?
O13 C69 C70 116.4(2) . . ?
O13 C69 C68 123.4(3) . . ?
C70 C69 C68 120.3(3) . . ?
C69 C70 C71 118.8(3) . . ?
C69 C70 C58 121.2(3) . . ?
C71 C70 C58 120.0(3) . . ?
C72 C71 C70 120.9(3) . . ?
C72 C71 H84 119.6 . . ?
C70 C71 H84 119.6 . . ?
O14 C72 C67 116.5(2) . . ?
O14 C72 C71 123.0(3) . . ?
C67 C72 C71 120.5(3) . . ?
C74 C73 C78 119.0(3) . . ?
C74 C73 C58 119.9(3) . . ?
C78 C73 C58 121.1(3) . . ?
C73 C74 C75 120.8(3) . . ?
C73 C74 H85 119.6 . . ?
C75 C74 H85 119.6 . . ?
C76 C75 O15 117.6(2) . . ?
C76 C75 C74 120.4(3) . . ?
O15 C75 C74 122.0(3) . . ?
C77 C76 C75 118.7(3) . . ?
C77 C76 C59 118.2(3) . . ?
C75 C76 C59 123.0(3) . . ?
C76 C77 C78 121.4(3) . . ?
C76 C77 H86 119.3 . . ?
C78 C77 H86 119.3 . . ?
O16 C78 C77 124.0(3) . . ?
O16 C78 C73 116.3(3) . . ?
C77 C78 C73 119.7(3) . . ?
C80 C79 C84 117.9(3) . . ?
C80 C79 C59 120.4(3) . . ?
C84 C79 C59 121.6(3) . . ?
C81 C80 C79 121.6(3) . . ?
C81 C80 H87 119.2 . . ?
C79 C80 H87 119.2 . . ?
C80 C81 C82 120.7(3) . . ?
C80 C81 O17 123.7(3) . . ?
C82 C81 O17 115.6(3) . . ?
C83 C82 C81 118.0(3) . . ?
C83 C82 C60 120.4(3) . . ?
C81 C82 C60 121.6(3) . . ?
C82 C83 C84 121.6(3) . . ?
C82 C83 H88 119.2 . . ?
C84 C83 H88 119.2 . . ?
O18 C84 C83 123.4(3) . . ?
O18 C84 C79 116.5(3) . . ?
C83 C84 C79 120.1(3) . . ?
C86 C85 C90 118.5(3) . . ?
C86 C85 C60 120.2(3) . . ?
C90 C85 C60 121.3(3) . . ?
C85 C86 C87 121.1(3) . . ?
C85 C86 H89 119.4 . . ?
C87 C86 H89 119.4 . . ?
O19 C87 C88 116.1(3) . . ?
O19 C87 C86 123.8(3) . . ?
C88 C87 C86 120.1(3) . . ?
C89 C88 C87 118.6(3) . . ?
C89 C88 C56 120.5(3) . . ?
C87 C88 C56 120.9(3) . . ?
C90 C89 C88 121.3(3) . . ?
C90 C89 H90 119.3 . . ?
C88 C89 H90 119.3 . . ?
O20 C90 C89 123.2(3) . . ?
O20 C90 C85 116.5(3) . . ?
C89 C90 C85 120.3(3) . . ?
C63 O11 C91 117.9(2) . . ?
O11 C91 C92 107.9(3) . . ?
O11 C91 H91 110.1 . . ?
C92 C91 H91 110.1 . . ?
O11 C91 H92 110.1 . . ?
C92 C91 H92 110.1 . . ?
H91 C91 H92 108.4 . . ?
C91 C92 H93 109.5 . . ?
C91 C92 H94 109.5 . . ?
H93 C92 H94 109.5 . . ?
C91 C92 H95 109.5 . . ?
H93 C92 H95 109.5 . . ?
H94 C92 H95 109.5 . . ?
C66 O12 C93 117.3(2) . . ?
O12 C93 C94 107.8(2) . . ?
O12 C93 H96 110.1 . . ?
C94 C93 H96 110.1 . . ?
O12 C93 H97 110.1 . . ?
C94 C93 H97 110.1 . . ?
H96 C93 H97 108.5 . . ?
C93 C94 H98 109.5 . . ?
C93 C94 H99 109.5 . . ?
H98 C94 H99 109.5 . . ?
C93 C94 H100 109.5 . . ?
H98 C94 H100 109.5 . . ?
H99 C94 H100 109.5 . . ?
C69 O13 C95 116.9(2) . . ?
O13 C95 C96 107.4(3) . . ?
O13 C95 H101 110.2 . . ?
C96 C95 H101 110.2 . . ?
O13 C95 H102 110.2 . . ?
C96 C95 H102 110.2 . . ?
H101 C95 H102 108.5 . . ?
C95 C96 H103 109.5 . . ?
C95 C96 H104 109.5 . . ?
H103 C96 H104 109.5 . . ?
C95 C96 H105 109.5 . . ?
H103 C96 H105 109.5 . . ?
H104 C96 H105 109.5 . . ?
C72 O14 C97 117.5(2) . . ?
O14 C97 C98 107.6(2) . . ?
O14 C97 H106 110.2 . . ?
C98 C97 H106 110.2 . . ?
O14 C97 H107 110.2 . . ?
C98 C97 H107 110.2 . . ?
H106 C97 H107 108.5 . . ?
C97 C98 H108 109.5 . . ?
C97 C98 H109 109.5 . . ?
H108 C98 H109 109.5 . . ?
C97 C98 H110 109.5 . . ?
H108 C98 H110 109.5 . . ?
H109 C98 H110 109.5 . . ?
C75 O15 C99 116.6(2) . . ?
O15 C99 C100 108.3(3) . . ?
O15 C99 H111 110.0 . . ?
C100 C99 H111 110.0 . . ?
O15 C99 H112 110.0 . . ?
C100 C99 H112 110.0 . . ?
H111 C99 H112 108.4 . . ?
C99 C100 H113 109.5 . . ?
C99 C100 H114 109.5 . . ?
H113 C100 H114 109.5 . . ?
C99 C100 H115 109.5 . . ?
H113 C100 H115 109.5 . . ?
H114 C100 H115 109.5 . . ?
C78 O16 C101 117.4(2) . . ?
O16 C101 C102 107.4(3) . . ?
O16 C101 H116 110.2 . . ?
C102 C101 H116 110.2 . . ?
O16 C101 H117 110.2 . . ?
C102 C101 H117 110.2 . . ?
H116 C101 H117 108.5 . . ?
C101 C102 H118 109.5 . . ?
C101 C102 H119 109.5 . . ?
H118 C102 H119 109.5 . . ?
C101 C102 H120 109.5 . . ?
H118 C102 H120 109.5 . . ?
H119 C102 H120 109.5 . . ?
C81 O17 C103 117.1(2) . . ?
O17 C103 C104 106.4(3) . . ?
O17 C103 H121 110.5 . . ?
C104 C103 H121 110.5 . . ?
O17 C103 H122 110.5 . . ?
C104 C103 H122 110.5 . . ?
H121 C103 H122 108.6 . . ?
C103 C104 H123 109.5 . . ?
C103 C104 H124 109.5 . . ?
H123 C104 H124 109.5 . . ?
C103 C104 H125 109.5 . . ?
H123 C104 H125 109.5 . . ?
H124 C104 H125 109.5 . . ?
C84 O18 C105 117.3(2) . . ?
O18 C105 C106 108.3(3) . . ?
O18 C105 H126 110.0 . . ?
C106 C105 H126 110.0 . . ?
O18 C105 H127 110.0 . . ?
C106 C105 H127 110.0 . . ?
H126 C105 H127 108.4 . . ?
C105 C106 H128 109.5 . . ?
C105 C106 H129 109.5 . . ?
H128 C106 H129 109.5 . . ?
C105 C106 H130 109.5 . . ?
H128 C106 H130 109.5 . . ?
H129 C106 H130 109.5 . . ?
C87 O19 C107 117.5(2) . . ?
O19 C107 C108 106.9(3) . . ?
O19 C107 H131 110.3 . . ?
C108 C107 H131 110.3 . . ?
O19 C107 H132 110.3 . . ?
C108 C107 H132 110.3 . . ?
H131 C107 H132 108.6 . . ?
C107 C108 H133 109.5 . . ?
C107 C108 H134 109.5 . . ?
H133 C108 H134 109.5 . . ?
C107 C108 H135 109.5 . . ?
H133 C108 H135 109.5 . . ?
H134 C108 H135 109.5 . . ?
C90 O20 C109 117.0(2) . . ?
O20 C109 C110 107.6(3) . . ?
O20 C109 H136 110.2 . . ?
C110 C109 H136 110.2 . . ?
O20 C109 H137 110.2 . . ?
C110 C109 H137 110.2 . . ?
H136 C109 H137 108.5 . . ?
C109 C110 H138 109.5 . . ?
C109 C110 H139 109.5 . . ?
H138 C110 H139 109.5 . . ?
C109 C110 H140 109.5 . . ?
H138 C110 H140 109.5 . . ?
H139 C110 H140 109.5 . . ?
Cl1 C111 Cl3 110.98(18) . . ?
Cl1 C111 Cl2 109.35(18) . . ?
Cl3 C111 Cl2 110.24(18) . . ?
Cl1 C111 H141 108.7 . . ?
Cl3 C111 H141 108.7 . . ?
Cl2 C111 H141 108.7 . . ?
Cl6 C112 Cl5 111.2(3) . . ?
Cl6 C112 Cl4 110.9(3) . . ?
Cl5 C112 Cl4 108.1(3) . . ?
Cl6 C112 H142 108.9 . . ?
Cl5 C112 H142 108.9 . . ?
Cl4 C112 H142 108.9 . . ?
Cl5 C113 Cl4 113.3(4) . . ?
Cl5 C113 Cl6 107.8(4) . . ?
Cl4 C113 Cl6 108.2(4) . . ?
Cl5 C113 H143 109.1 . . ?
Cl4 C113 H143 109.1 . . ?
Cl6 C113 H143 109.1 . . ?
Cl7 C114 Cl9 107.8(17) . . ?
Cl7 C114 Cl8 109.6(16) . . ?
Cl9 C114 Cl8 115.8(18) . . ?
Cl7 C114 H144 107.8 . . ?
Cl9 C114 H144 107.8 . . ?
Cl8 C114 H144 107.8 . . ?
Cl10 C115 Cl12 107(2) . . ?
Cl10 C115 Cl11 106(2) . . ?
Cl12 C115 Cl11 109(2) . . ?
Cl10 C115 H145 111.6 . . ?
Cl12 C115 H145 111.6 . . ?
Cl11 C115 H145 111.6 . . ?
C117 C116 H146 109.5 . . ?
C117 C116 H147 109.5 . . ?
H146 C116 H147 109.5 . . ?
C117 C116 H148 109.5 . . ?
H146 C116 H148 109.5 . . ?
H147 C116 H148 109.5 . . ?
C116 C117 C118 114.5(8) . . ?
C116 C117 H149 108.6 . . ?
C118 C117 H149 108.6 . . ?
C116 C117 H150 108.6 . . ?
C118 C117 H150 108.6 . . ?
H149 C117 H150 107.6 . . ?
C119 C118 C117 113.6(7) . . ?
C119 C118 H151 108.9 . . ?
C117 C118 H151 108.9 . . ?
C119 C118 H152 108.9 . . ?
C117 C118 H152 108.9 . . ?
H151 C118 H152 107.7 . . ?
C120 C119 C118 113.3(7) . . ?
C120 C119 H153 108.9 . . ?
C118 C119 H153 108.9 . . ?
C120 C119 H154 108.9 . . ?
C118 C119 H154 108.9 . . ?
H153 C119 H154 107.7 . . ?
C121 C120 C119 115.5(8) . . ?
C121 C120 H155 108.4 . . ?
C119 C120 H155 108.4 . . ?
C121 C120 H156 108.4 . . ?
C119 C120 H156 108.4 . . ?
H155 C120 H156 107.5 . . ?
C120 C121 C122 114.4(7) . . ?
C120 C121 H157 108.7 . . ?
C122 C121 H157 108.7 . . ?
C120 C121 H158 108.7 . . ?
C122 C121 H158 108.7 . . ?
H157 C121 H158 107.6 . . ?
C123 C122 C121 115.9(7) . . ?
C123 C122 H159 108.3 . . ?
C121 C122 H159 108.3 . . ?
C123 C122 H160 108.3 . . ?
C121 C122 H160 108.3 . . ?
H159 C122 H160 107.4 . . ?
C122 C123 C124 113.8(8) . . ?
C122 C123 H161 108.8 . . ?
C124 C123 H161 108.8 . . ?
C122 C123 H162 108.8 . . ?
C124 C123 H162 108.8 . . ?
H161 C123 H162 107.7 . . ?
C125 C124 C123 115.2(7) . . ?
C125 C124 H163 108.5 . . ?
C123 C124 H163 108.5 . . ?
C125 C124 H164 108.5 . . ?
C123 C124 H164 108.5 . . ?
H163 C124 H164 107.5 . . ?
C124 C125 C126 116.5(6) . . ?
C124 C125 H165 108.2 . . ?
C126 C125 H165 108.2 . . ?
C124 C125 H166 108.2 . . ?
C126 C125 H166 108.2 . . ?
H165 C125 H166 107.3 . . ?
C127 C126 C125 116.9(7) . . ?
C127 C126 H167 108.1 . . ?
C125 C126 H167 108.1 . . ?
C127 C126 H168 108.1 . . ?
C125 C126 H168 108.1 . . ?
H167 C126 H168 107.3 . . ?
C126 C127 C128 114.3(7) . . ?
C126 C127 H169 108.7 . . ?
C128 C127 H169 108.7 . . ?
C126 C127 H170 108.7 . . ?
C128 C127 H170 108.7 . . ?
H169 C127 H170 107.6 . . ?
C129 C128 C127 112.9(7) . . ?
C129 C128 H171 109.0 . . ?
C127 C128 H171 109.0 . . ?
C129 C128 H172 109.0 . . ?
C127 C128 H172 109.0 . . ?
H171 C128 H172 107.8 . . ?
C130 C129 C128 115.0(7) . . ?
C130 C129 H173 108.5 . . ?
C128 C129 H173 108.5 . . ?
C130 C129 H174 108.5 . . ?
C128 C129 H174 108.5 . . ?
H173 C129 H174 107.5 . . ?
C129 C130 C131 116.3(8) . . ?
C129 C130 H175 108.2 . . ?
C131 C130 H175 108.2 . . ?
C129 C130 H176 108.2 . . ?
C131 C130 H176 108.2 . . ?
H175 C130 H176 107.4 . . ?
C130 C131 H177 109.5 . . ?
C130 C131 H178 109.5 . . ?
H177 C131 H178 109.5 . . ?
C130 C131 H179 109.5 . . ?
H177 C131 H179 109.5 . . ?
H178 C131 H179 109.5 . . ?
C133 C132 H180 109.5 . . ?
C133 C132 H181 109.5 . . ?
H180 C132 H181 109.5 . . ?
C133 C132 H182 109.5 . . ?
H180 C132 H182 109.5 . . ?
H181 C132 H182 109.5 . . ?
C132 C133 C134 113.8(12) . . ?
C132 C133 H183 108.8 . . ?
C134 C133 H183 108.8 . . ?
C132 C133 H184 108.8 . . ?
C134 C133 H184 108.8 . . ?
H183 C133 H184 107.7 . . ?
C133 C134 C135 114.2(11) . . ?
C133 C134 H185 108.7 . . ?
C135 C134 H185 108.7 . . ?
C133 C134 H186 108.7 . . ?
C135 C134 H186 108.7 . . ?
H185 C134 H186 107.6 . . ?
C134 C135 C136 111.1(10) . . ?
C134 C135 H187 109.4 . . ?
C136 C135 H187 109.4 . . ?
C134 C135 H188 109.4 . . ?
C136 C135 H188 109.4 . . ?
H187 C135 H188 108.0 . . ?
C137 C136 C135 116.7(11) . . ?
C137 C136 H189 108.1 . . ?
C135 C136 H189 108.1 . . ?
C137 C136 H190 108.1 . . ?
C135 C136 H190 108.1 . . ?
H189 C136 H190 107.3 . . ?
C136 C137 C138 117.9(11) . . ?
C136 C137 H191 107.8 . . ?
C138 C137 H191 107.8 . . ?
C136 C137 H192 107.8 . . ?
C138 C137 H192 107.8 . . ?
H191 C137 H192 107.2 . . ?
C139 C138 C137 117.8(11) . . ?
C139 C138 H193 107.9 . . ?
C137 C138 H193 107.9 . . ?
C139 C138 H194 107.9 . . ?
C137 C138 H194 107.9 . . ?
H193 C138 H194 107.2 . . ?
C138 C139 C140 115.1(11) . . ?
C138 C139 H195 108.5 . . ?
C140 C139 H195 108.5 . . ?
C138 C139 H196 108.5 . . ?
C140 C139 H196 108.5 . . ?
H195 C139 H196 107.5 . . ?
C141 C140 C139 113.7(12) . . ?
C141 C140 H197 108.8 . . ?
C139 C140 H197 108.8 . . ?
C141 C140 H198 108.8 . . ?
C139 C140 H198 108.8 . . ?
H197 C140 H198 107.7 . . ?
C140 C141 C142 120.2(12) . . ?
C140 C141 H199 107.3 . . ?
C142 C141 H199 107.3 . . ?
C140 C141 H200 107.3 . . ?
C142 C141 H200 107.3 . . ?
H199 C141 H200 106.9 . . ?
C143 C142 C141 118.7(12) . . ?
C143 C142 H201 107.6 . . ?
C141 C142 H201 107.6 . . ?
C143 C142 H202 107.6 . . ?
C141 C142 H202 107.6 . . ?
H201 C142 H202 107.1 . . ?
C142 C143 C144 115.5(12) . . ?
C142 C143 H203 108.4 . . ?
C144 C143 H203 108.4 . . ?
C142 C143 H204 108.4 . . ?
C144 C143 H204 108.4 . . ?
H203 C143 H204 107.5 . . ?
C143 C144 C145 113.7(12) . . ?
C143 C144 H205 108.8 . . ?
C145 C144 H205 108.8 . . ?
C143 C144 H206 108.8 . . ?
C145 C144 H206 108.8 . . ?
H205 C144 H206 107.7 . . ?
C146 C145 C144 113.9(12) . . ?
C146 C145 H207 108.8 . . ?
C144 C145 H207 108.8 . . ?
C146 C145 H208 108.8 . . ?
C144 C145 H208 108.8 . . ?
H207 C145 H208 107.7 . . ?
C147 C146 C145 119.1(14) . . ?
C147 C146 H209 107.5 . . ?
C145 C146 H209 107.5 . . ?
C147 C146 H210 107.5 . . ?
C145 C146 H210 107.5 . . ?
H209 C146 H210 107.0 . . ?
C146 C147 H211 109.5 . . ?
C146 C147 H212 109.5 . . ?
H211 C147 H212 109.5 . . ?
C146 C147 H213 109.5 . . ?
H211 C147 H213 109.5 . . ?
H212 C147 H213 109.5 . . ?
C149 C148 H214 109.5 . . ?
C149 C148 H215 109.5 . . ?
H214 C148 H215 109.5 . . ?
C149 C148 H216 109.5 . . ?
H214 C148 H216 109.5 . . ?
H215 C148 H216 109.5 . . ?
C148 C149 C150 114.0(12) . . ?
C148 C149 H217 108.8 . . ?
C150 C149 H217 108.8 . . ?
C148 C149 H218 108.7 . . ?
C150 C149 H218 108.7 . . ?
H217 C149 H218 107.6 . . ?
C149 C150 C151 113.0(11) . . ?
C149 C150 H219 109.0 . . ?
C151 C150 H219 109.0 . . ?
C149 C150 H220 109.0 . . ?
C151 C150 H220 109.0 . . ?
H219 C150 H220 107.8 . . ?
C152 C151 C150 111.4(10) . . ?
C152 C151 H221 109.4 . . ?
C150 C151 H221 109.4 . . ?
C152 C151 H222 109.4 . . ?
C150 C151 H222 109.4 . . ?
H221 C151 H222 108.0 . . ?
C153 C152 C151 116.4(11) . . ?
C153 C152 H223 108.2 . . ?
C151 C152 H223 108.2 . . ?
C153 C152 H224 108.2 . . ?
C151 C152 H224 108.2 . . ?
H223 C152 H224 107.3 . . ?
C152 C153 C154 118.9(11) . . ?
C152 C153 H225 107.6 . . ?
C154 C153 H225 107.6 . . ?
C152 C153 H226 107.6 . . ?
C154 C153 H226 107.6 . . ?
H225 C153 H226 107.0 . . ?
C155 C154 C153 117.7(11) . . ?
C155 C154 H227 107.9 . . ?
C153 C154 H227 107.9 . . ?
C155 C154 H228 107.9 . . ?
C153 C154 H228 107.9 . . ?
H227 C154 H228 107.2 . . ?
C154 C155 C156 114.2(10) . . ?
C154 C155 H229 108.7 . . ?
C156 C155 H229 108.7 . . ?
C154 C155 H230 108.7 . . ?
C156 C155 H230 108.7 . . ?
H229 C155 H230 107.6 . . ?
C157 C156 C155 113.9(10) . . ?
C157 C156 H231 108.8 . . ?
C155 C156 H231 108.8 . . ?
C157 C156 H232 108.8 . . ?
C155 C156 H232 108.8 . . ?
H231 C156 H232 107.7 . . ?
C156 C157 C158 119.4(10) . . ?
C156 C157 H233 107.5 . . ?
C158 C157 H233 107.5 . . ?
C156 C157 H234 107.5 . . ?
C158 C157 H234 107.5 . . ?
H233 C157 H234 107.0 . . ?
C159 C158 C157 120.7(12) . . ?
C159 C158 H235 107.2 . . ?
C157 C158 H235 107.2 . . ?
C159 C158 H236 107.2 . . ?
C157 C158 H236 107.2 . . ?
H235 C158 H236 106.8 . . ?
C158 C159 C160 115.7(12) . . ?
C158 C159 H237 108.4 . . ?
C160 C159 H237 108.4 . . ?
C158 C159 H238 108.4 . . ?
C160 C159 H238 108.4 . . ?
H237 C159 H238 107.4 . . ?
C159 C160 C161 114.9(12) . . ?
C159 C160 H239 108.6 . . ?
C161 C160 H239 108.6 . . ?
C159 C160 H240 108.6 . . ?
C161 C160 H240 108.6 . . ?
H239 C160 H240 107.5 . . ?
C162 C161 C160 113.4(11) . . ?
C162 C161 H241 108.9 . . ?
C160 C161 H241 108.9 . . ?
C162 C161 H242 108.9 . . ?
C160 C161 H242 108.9 . . ?
H241 C161 H242 107.7 . . ?
C163 C162 C161 117.4(14) . . ?
C163 C162 H243 108.0 . . ?
C161 C162 H243 108.0 . . ?
C163 C162 H244 108.0 . . ?
C161 C162 H244 108.0 . . ?
H243 C162 H244 107.2 . . ?
C162 C163 H245 109.5 . . ?
C162 C163 H246 109.5 . . ?
H245 C163 H246 109.5 . . ?
C162 C163 H247 109.5 . . ?
H245 C163 H247 109.5 . . ?
H246 C163 H247 109.5 . . ?
C165 C164 H248 109.5 . . ?
C165 C164 H249 109.5 . . ?
H248 C164 H249 109.5 . . ?
C165 C164 H250 109.5 . . ?
H248 C164 H250 109.5 . . ?
H249 C164 H250 109.5 . . ?
C164 C165 C166 113.1(13) . . ?
C164 C165 H251 109.0 . . ?
C166 C165 H251 109.0 . . ?
C164 C165 H252 109.0 . . ?
C166 C165 H252 109.0 . . ?
H251 C165 H252 107.8 . . ?
C165 C166 C167 113.4(13) . . ?
C165 C166 H253 108.9 . . ?
C167 C166 H253 108.9 . . ?
C165 C166 H254 108.9 . . ?
C167 C166 H254 108.9 . . ?
H253 C166 H254 107.7 . . ?
C166 C167 C168 110.7(12) . . ?
C166 C167 H255 109.5 . . ?
C168 C167 H255 109.5 . . ?
C166 C167 H256 109.5 . . ?
C168 C167 H256 109.5 . . ?
H255 C167 H256 108.1 . . ?
C169 C168 C167 116.1(12) . . ?
C169 C168 H257 108.2 . . ?
C167 C168 H257 108.2 . . ?
C169 C168 H258 108.2 . . ?
C167 C168 H258 108.2 . . ?
H257 C168 H258 107.4 . . ?
C168 C169 C170 121.8(13) . . ?
C168 C169 H259 106.9 . . ?
C170 C169 H259 106.9 . . ?
C168 C169 H260 106.9 . . ?
C170 C169 H260 106.9 . . ?
H259 C169 H260 106.7 . . ?
C171 C170 C169 117.9(11) . . ?
C171 C170 H261 107.8 . . ?
C169 C170 H261 107.8 . . ?
C171 C170 H262 107.8 . . ?
C169 C170 H262 107.8 . . ?
H261 C170 H262 107.2 . . ?
C172 C171 C170 114.0(10) . . ?
C172 C171 H263 108.8 . . ?
C170 C171 H263 108.8 . . ?
C172 C171 H264 108.8 . . ?
C170 C171 H264 108.8 . . ?
H263 C171 H264 107.7 . . ?
C173 C172 C171 114.0(11) . . ?
C173 C172 H265 108.7 . . ?
C171 C172 H265 108.7 . . ?
C173 C172 H266 108.7 . . ?
C171 C172 H266 108.7 . . ?
H265 C172 H266 107.6 . . ?
C172 C173 C174 118.5(11) . . ?
C172 C173 H267 107.7 . . ?
C174 C173 H267 107.7 . . ?
C172 C173 H268 107.7 . . ?
C174 C173 H268 107.7 . . ?
H267 C173 H268 107.1 . . ?
C175 C174 C173 118.5(11) . . ?
C175 C174 H269 107.7 . . ?
C173 C174 H269 107.7 . . ?
C175 C174 H270 107.7 . . ?
C173 C174 H270 107.7 . . ?
H269 C174 H270 107.1 . . ?
C174 C175 C176 112.6(10) . . ?
C174 C175 H271 109.1 . . ?
C176 C175 H271 109.1 . . ?
C174 C175 H272 109.1 . . ?
C176 C175 H272 109.1 . . ?
H271 C175 H272 107.8 . . ?
C177 C176 C175 113.5(11) . . ?
C177 C176 H273 108.9 . . ?
C175 C176 H273 108.9 . . ?
C177 C176 H274 108.9 . . ?
C175 C176 H274 108.9 . . ?
H273 C176 H274 107.7 . . ?
C178 C177 C176 111.3(11) . . ?
C178 C177 H275 109.4 . . ?
C176 C177 H275 109.4 . . ?
C178 C177 H276 109.4 . . ?
C176 C177 H276 109.4 . . ?
H275 C177 H276 108.0 . . ?
C179 C178 C177 117.1(13) . . ?
C179 C178 H277 108.0 . . ?
C177 C178 H277 108.0 . . ?
C179 C178 H278 108.0 . . ?
C177 C178 H278 108.0 . . ?
H277 C178 H278 107.3 . . ?
C178 C179 H279 109.5 . . ?
C178 C179 H280 109.5 . . ?
H279 C179 H280 109.5 . . ?
C178 C179 H281 109.5 . . ?
H279 C179 H281 109.5 . . ?
H280 C179 H281 109.5 . . ?
C181 C180 H282 109.5 . . ?
C181 C180 H283 109.5 . . ?
H282 C180 H283 109.5 . . ?
C181 C180 H284 109.5 . . ?
H282 C180 H284 109.5 . . ?
H283 C180 H284 109.5 . . ?
C180 C181 C182 114.8(14) . . ?
C180 C181 H285 108.6 . . ?
C182 C181 H285 108.6 . . ?
C180 C181 H286 108.6 . . ?
C182 C181 H286 108.6 . . ?
H285 C181 H286 107.5 . . ?
C181 C182 C183 113.8(13) . . ?
C181 C182 H287 108.8 . . ?
C183 C182 H287 108.8 . . ?
C181 C182 H288 108.8 . . ?
C183 C182 H288 108.8 . . ?
H287 C182 H288 107.7 . . ?
C184 C183 C182 112.5(12) . . ?
C184 C183 H289 109.1 . . ?
C182 C183 H289 109.1 . . ?
C184 C183 H290 109.1 . . ?
C182 C183 H290 109.1 . . ?
H289 C183 H290 107.8 . . ?
C185 C184 C183 117.3(13) . . ?
C185 C184 H291 108.0 . . ?
C183 C184 H291 108.0 . . ?
C185 C184 H292 108.0 . . ?
C183 C184 H292 108.0 . . ?
H291 C184 H292 107.2 . . ?
C184 C185 C186 120.8(13) . . ?
C184 C185 H293 107.1 . . ?
C186 C185 H293 107.1 . . ?
C184 C185 H294 107.1 . . ?
C186 C185 H294 107.1 . . ?
H293 C185 H294 106.8 . . ?
C187 C186 C185 119.7(13) . . ?
C187 C186 H295 107.4 . . ?
C185 C186 H295 107.4 . . ?
C187 C186 H296 107.4 . . ?
C185 C186 H296 107.4 . . ?
H295 C186 H296 106.9 . . ?
C186 C187 C188 113.1(12) . . ?
C186 C187 H297 109.0 . . ?
C188 C187 H297 109.0 . . ?
C186 C187 H298 109.0 . . ?
C188 C187 H298 109.0 . . ?
H297 C187 H298 107.8 . . ?
C189 C188 C187 115.3(12) . . ?
C189 C188 H299 108.4 . . ?
C187 C188 H299 108.4 . . ?
C189 C188 H300 108.4 . . ?
C187 C188 H300 108.4 . . ?
H299 C188 H300 107.5 . . ?
C188 C189 C190 121.5(13) . . ?
C188 C189 H301 107.0 . . ?
C190 C189 H301 107.0 . . ?
C188 C189 H302 107.0 . . ?
C190 C189 H302 107.0 . . ?
H301 C189 H302 106.7 . . ?
C191 C190 C189 120.5(13) . . ?
C191 C190 H303 107.2 . . ?
C189 C190 H303 107.2 . . ?
C191 C190 H304 107.2 . . ?
C189 C190 H304 107.2 . . ?
H303 C190 H304 106.8 . . ?
C190 C191 C192 115.3(13) . . ?
C190 C191 H305 108.5 . . ?
C192 C191 H305 108.5 . . ?
C190 C191 H306 108.5 . . ?
C192 C191 H306 108.5 . . ?
H305 C191 H306 107.5 . . ?
C191 C192 C193 114.8(12) . . ?
C191 C192 H307 108.6 . . ?
C193 C192 H307 108.6 . . ?
C191 C192 H308 108.6 . . ?
C193 C192 H308 108.6 . . ?
H307 C192 H308 107.5 . . ?
C194 C193 C192 113.4(13) . . ?
C194 C193 H309 108.9 . . ?
C192 C193 H309 108.9 . . ?
C194 C193 H310 108.9 . . ?
C192 C193 H310 108.9 . . ?
H309 C193 H310 107.7 . . ?
C195 C194 C193 117.0(15) . . ?
C195 C194 H311 108.0 . . ?
C193 C194 H311 108.0 . . ?
C195 C194 H312 108.0 . . ?
C193 C194 H312 108.0 . . ?
H311 C194 H312 107.3 . . ?
C194 C195 H313 109.5 . . ?
C194 C195 H314 109.5 . . ?
H313 C195 H314 109.5 . . ?
C194 C195 H315 109.5 . . ?
H313 C195 H315 109.5 . . ?
H314 C195 H315 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
C33 C1 C6 C11 91.1(3) . . . . ?
C33 C1 C6 C7 -87.4(3) . . . . ?
C11 C6 C7 O1 179.7(2) . . . . ?
C1 C6 C7 O1 -1.7(4) . . . . ?
C11 C6 C7 C8 -0.5(4) . . . . ?
C1 C6 C7 C8 178.1(3) . . . . ?
O1 C7 C8 C9 179.5(3) . . . . ?
C6 C7 C8 C9 -0.4(4) . . . . ?
C7 C8 C9 C10 1.6(4) . . . . ?
C7 C8 C9 C2 -175.0(3) . . . . ?
C12 C2 C9 C8 89.3(3) . . . . ?
C12 C2 C9 C10 -87.2(3) . . . . ?
C8 C9 C10 O2 178.0(2) . . . . ?
C2 C9 C10 O2 -5.5(4) . . . . ?
C8 C9 C10 C11 -2.0(4) . . . . ?
C2 C9 C10 C11 174.5(3) . . . . ?
O2 C10 C11 C6 -178.7(3) . . . . ?
C9 C10 C11 C6 1.2(4) . . . . ?
C7 C6 C11 C10 0.0(4) . . . . ?
C1 C6 C11 C10 -178.6(3) . . . . ?
C9 C2 C12 C17 84.9(3) . . . . ?
C9 C2 C12 C13 -91.6(3) . . . . ?
C17 C12 C13 O3 -179.6(2) . . . . ?
C2 C12 C13 O3 -3.1(4) . . . . ?
C17 C12 C13 C14 0.7(4) . . . . ?
C2 C12 C13 C14 177.2(3) . . . . ?
C12 C13 C14 C15 -1.2(4) . . . . ?
O3 C13 C14 C15 179.1(3) . . . . ?
C13 C14 C15 C16 -0.4(4) . . . . ?
C13 C14 C15 C3 -177.9(3) . . . . ?
C18 C3 C15 C16 -86.8(3) . . . . ?
C18 C3 C15 C14 90.6(3) . . . . ?
C14 C15 C16 O4 -177.6(2) . . . . ?
C3 C15 C16 O4 -0.1(4) . . . . ?
C14 C15 C16 C17 2.4(4) . . . . ?
C3 C15 C16 C17 179.9(2) . . . . ?
C13 C12 C17 C16 1.4(4) . . . . ?
C2 C12 C17 C16 -175.2(3) . . . . ?
O4 C16 C17 C12 177.0(2) . . . . ?
C15 C16 C17 C12 -3.0(4) . . . . ?
C15 C3 C18 C23 92.3(3) . . . . ?
C15 C3 C18 C19 -88.2(3) . . . . ?
C23 C18 C19 O5 -177.8(2) . . . . ?
C3 C18 C19 O5 2.7(4) . . . . ?
C23 C18 C19 C20 1.7(4) . . . . ?
C3 C18 C19 C20 -177.8(2) . . . . ?
O5 C19 C20 C21 177.8(2) . . . . ?
C18 C19 C20 C21 -1.7(4) . . . . ?
C19 C20 C21 C22 0.3(4) . . . . ?
C19 C20 C21 C4 -178.6(2) . . . . ?
C24 C4 C21 C20 88.8(3) . . . . ?
C24 C4 C21 C22 -90.0(3) . . . . ?
C20 C21 C22 O6 179.7(2) . . . . ?
C4 C21 C22 O6 -1.4(4) . . . . ?
C20 C21 C22 C23 1.1(4) . . . . ?
C4 C21 C22 C23 179.9(3) . . . . ?
C19 C18 C23 C22 -0.4(4) . . . . ?
C3 C18 C23 C22 179.1(2) . . . . ?
O6 C22 C23 C18 -179.6(2) . . . . ?
C21 C22 C23 C18 -1.0(4) . . . . ?
C21 C4 C24 C29 91.4(3) . . . . ?
C21 C4 C24 C25 -84.8(3) . . . . ?
C29 C24 C25 O7 178.6(2) . . . . ?
C4 C24 C25 O7 -5.1(4) . . . . ?
C29 C24 C25 C26 -2.7(4) . . . . ?
C4 C24 C25 C26 173.6(3) . . . . ?
O7 C25 C26 C27 -179.7(3) . . . . ?
C24 C25 C26 C27 1.7(4) . . . . ?
C25 C26 C27 C28 0.8(4) . . . . ?
C25 C26 C27 C5 -176.3(3) . . . . ?
C30 C5 C27 C26 83.3(3) . . . . ?
C30 C5 C27 C28 -93.8(3) . . . . ?
C26 C27 C28 O8 179.2(2) . . . . ?
C5 C27 C28 O8 -3.7(4) . . . . ?
C26 C27 C28 C29 -2.2(4) . . . . ?
C5 C27 C28 C29 174.8(3) . . . . ?
C25 C24 C29 C28 1.3(4) . . . . ?
C4 C24 C29 C28 -175.0(3) . . . . ?
O8 C28 C29 C24 179.6(3) . . . . ?
C27 C28 C29 C24 1.2(4) . . . . ?
C27 C5 C30 C31 -88.8(3) . . . . ?
C27 C5 C30 C35 88.8(3) . . . . ?
C35 C30 C31 O9 179.9(2) . . . . ?
C5 C30 C31 O9 -2.4(4) . . . . ?
C35 C30 C31 C32 0.7(4) . . . . ?
C5 C30 C31 C32 178.4(3) . . . . ?
O9 C31 C32 C33 179.8(3) . . . . ?
C30 C31 C32 C33 -1.0(4) . . . . ?
C31 C32 C33 C34 -0.2(4) . . . . ?
C31 C32 C33 C1 178.4(3) . . . . ?
C6 C1 C33 C32 89.1(3) . . . . ?
C6 C1 C33 C34 -92.4(3) . . . . ?
C32 C33 C34 O10 -178.5(2) . . . . ?
C1 C33 C34 O10 2.9(4) . . . . ?
C32 C33 C34 C35 1.8(4) . . . . ?
C1 C33 C34 C35 -176.8(3) . . . . ?
O10 C34 C35 C30 178.2(3) . . . . ?
C33 C34 C35 C30 -2.1(4) . . . . ?
C31 C30 C35 C34 0.9(4) . . . . ?
C5 C30 C35 C34 -176.9(3) . . . . ?
C8 C7 O1 C36 1.4(4) . . . . ?
C6 C7 O1 C36 -178.8(3) . . . . ?
C7 O1 C36 C37 -179.3(3) . . . . ?
C11 C10 O2 C38 2.7(4) . . . . ?
C9 C10 O2 C38 -177.3(2) . . . . ?
C10 O2 C38 C39 174.0(3) . . . . ?
C12 C13 O3 C40 -179.0(3) . . . . ?
C14 C13 O3 C40 0.7(4) . . . . ?
C13 O3 C40 C41 177.2(3) . . . . ?
C15 C16 O4 C42 -177.7(2) . . . . ?
C17 C16 O4 C42 2.2(4) . . . . ?
C16 O4 C42 C43 -176.3(2) . . . . ?
C20 C19 O5 C44 0.5(4) . . . . ?
C18 C19 O5 C44 179.9(2) . . . . ?
C19 O5 C44 C45 -179.2(2) . . . . ?
C23 C22 O6 C46 2.9(4) . . . . ?
C21 C22 O6 C46 -175.7(2) . . . . ?
C22 O6 C46 C47 173.6(2) . . . . ?
C26 C25 O7 C48 1.9(4) . . . . ?
C24 C25 O7 C48 -179.5(2) . . . . ?
C25 O7 C48 C49 178.5(2) . . . . ?
C27 C28 O8 C50 -177.0(3) . . . . ?
C29 C28 O8 C50 4.5(4) . . . . ?
C28 O8 C50 C51 177.8(3) . . . . ?
C30 C31 O9 C52 177.5(2) . . . . ?
C32 C31 O9 C52 -3.3(4) . . . . ?
C31 O9 C52 C53 179.7(2) . . . . ?
C35 C34 O10 C54 1.2(4) . . . . ?
C33 C34 O10 C54 -178.5(2) . . . . ?
C34 O10 C54 C55 -175.8(2) . . . . ?
C88 C56 C61 C66 87.8(3) . . . . ?
C88 C56 C61 C62 -88.6(3) . . . . ?
C66 C61 C62 C63 -1.4(4) . . . . ?
C56 C61 C62 C63 175.0(3) . . . . ?
C61 C62 C63 O11 -176.4(2) . . . . ?
C61 C62 C63 C64 2.5(4) . . . . ?
O11 C63 C64 C65 177.6(2) . . . . ?
C62 C63 C64 C65 -1.3(4) . . . . ?
O11 C63 C64 C57 0.9(4) . . . . ?
C62 C63 C64 C57 -178.1(3) . . . . ?
C67 C57 C64 C63 93.9(3) . . . . ?
C67 C57 C64 C65 -82.8(3) . . . . ?
C63 C64 C65 C66 -0.8(4) . . . . ?
C57 C64 C65 C66 176.0(3) . . . . ?
C64 C65 C66 O12 -177.7(2) . . . . ?
C64 C65 C66 C61 1.9(4) . . . . ?
C62 C61 C66 O12 178.8(2) . . . . ?
C56 C61 C66 O12 2.4(4) . . . . ?
C62 C61 C66 C65 -0.7(4) . . . . ?
C56 C61 C66 C65 -177.1(3) . . . . ?
C64 C57 C67 C72 87.9(3) . . . . ?
C64 C57 C67 C68 -91.7(3) . . . . ?
C72 C67 C68 C69 0.5(4) . . . . ?
C57 C67 C68 C69 -179.9(3) . . . . ?
C67 C68 C69 O13 179.3(2) . . . . ?
C67 C68 C69 C70 -0.2(4) . . . . ?
O13 C69 C70 C71 -179.7(2) . . . . ?
C68 C69 C70 C71 -0.1(4) . . . . ?
O13 C69 C70 C58 0.3(4) . . . . ?
C68 C69 C70 C58 179.8(3) . . . . ?
C73 C58 C70 C69 89.0(3) . . . . ?
C73 C58 C70 C71 -91.1(3) . . . . ?
C69 C70 C71 C72 0.2(4) . . . . ?
C58 C70 C71 C72 -179.8(3) . . . . ?
C68 C67 C72 O14 179.7(2) . . . . ?
C57 C67 C72 O14 0.1(4) . . . . ?
C68 C67 C72 C71 -0.5(4) . . . . ?
C57 C67 C72 C71 179.9(3) . . . . ?
C70 C71 C72 O14 179.9(2) . . . . ?
C70 C71 C72 C67 0.1(4) . . . . ?
C70 C58 C73 C74 -91.0(3) . . . . ?
C70 C58 C73 C78 86.2(3) . . . . ?
C78 C73 C74 C75 -1.9(4) . . . . ?
C58 C73 C74 C75 175.3(3) . . . . ?
C73 C74 C75 C76 0.3(4) . . . . ?
C73 C74 C75 O15 179.9(3) . . . . ?
O15 C75 C76 C77 -177.8(2) . . . . ?
C74 C75 C76 C77 1.8(4) . . . . ?
O15 C75 C76 C59 6.4(4) . . . . ?
C74 C75 C76 C59 -173.9(3) . . . . ?
C79 C59 C76 C77 -85.8(3) . . . . ?
C79 C59 C76 C75 90.0(3) . . . . ?
C75 C76 C77 C78 -2.3(4) . . . . ?
C59 C76 C77 C78 173.6(3) . . . . ?
C76 C77 C78 O16 -178.3(3) . . . . ?
C76 C77 C78 C73 0.6(4) . . . . ?
C74 C73 C78 O16 -179.5(2) . . . . ?
C58 C73 C78 O16 3.3(4) . . . . ?
C74 C73 C78 C77 1.5(4) . . . . ?
C58 C73 C78 C77 -175.8(3) . . . . ?
C76 C59 C79 C80 -84.1(3) . . . . ?
C76 C59 C79 C84 94.6(3) . . . . ?
C84 C79 C80 C81 0.3(4) . . . . ?
C59 C79 C80 C81 179.1(3) . . . . ?
C79 C80 C81 C82 1.4(4) . . . . ?
C79 C80 C81 O17 -179.8(3) . . . . ?
C80 C81 C82 C83 -1.9(4) . . . . ?
O17 C81 C82 C83 179.3(2) . . . . ?
C80 C81 C82 C60 179.3(3) . . . . ?
O17 C81 C82 C60 0.5(4) . . . . ?
C85 C60 C82 C83 -90.2(3) . . . . ?
C85 C60 C82 C81 88.6(3) . . . . ?
C81 C82 C83 C84 0.6(4) . . . . ?
C60 C82 C83 C84 179.5(3) . . . . ?
C82 C83 C84 O18 -179.9(3) . . . . ?
C82 C83 C84 C79 1.1(4) . . . . ?
C80 C79 C84 O18 179.4(2) . . . . ?
C59 C79 C84 O18 0.6(4) . . . . ?
C80 C79 C84 C83 -1.5(4) . . . . ?
C59 C79 C84 C83 179.7(3) . . . . ?
C82 C60 C85 C86 -91.8(3) . . . . ?
C82 C60 C85 C90 87.0(3) . . . . ?
C90 C85 C86 C87 0.4(4) . . . . ?
C60 C85 C86 C87 179.2(3) . . . . ?
C85 C86 C87 O19 179.5(3) . . . . ?
C85 C86 C87 C88 -1.6(4) . . . . ?
O19 C87 C88 C89 -178.4(2) . . . . ?
C86 C87 C88 C89 2.5(4) . . . . ?
O19 C87 C88 C56 3.6(4) . . . . ?
C86 C87 C88 C56 -175.4(3) . . . . ?
C61 C56 C88 C89 -91.6(3) . . . . ?
C61 C56 C88 C87 86.3(3) . . . . ?
C87 C88 C89 C90 -2.4(4) . . . . ?
C56 C88 C89 C90 175.5(3) . . . . ?
C88 C89 C90 O20 -179.4(3) . . . . ?
C88 C89 C90 C85 1.3(4) . . . . ?
C86 C85 C90 O20 -179.6(2) . . . . ?
C60 C85 C90 O20 1.6(4) . . . . ?
C86 C85 C90 C89 -0.3(4) . . . . ?
C60 C85 C90 C89 -179.0(3) . . . . ?
C64 C63 O11 C91 176.7(3) . . . . ?
C62 C63 O11 C91 -4.3(4) . . . . ?
C63 O11 C91 C92 172.7(3) . . . . ?
C65 C66 O12 C93 -2.7(4) . . . . ?
C61 C66 O12 C93 177.8(2) . . . . ?
C66 O12 C93 C94 173.7(2) . . . . ?
C70 C69 O13 C95 173.3(2) . . . . ?
C68 C69 O13 C95 -6.2(4) . . . . ?
C69 O13 C95 C96 -173.3(3) . . . . ?
C67 C72 O14 C97 -179.3(2) . . . . ?
C71 C72 O14 C97 0.9(4) . . . . ?
C72 O14 C97 C98 -178.5(2) . . . . ?
C76 C75 O15 C99 -171.1(2) . . . . ?
C74 C75 O15 C99 9.3(4) . . . . ?
C75 O15 C99 C100 176.8(3) . . . . ?
C77 C78 O16 C101 -8.5(4) . . . . ?
C73 C78 O16 C101 172.5(2) . . . . ?
C78 O16 C101 C102 -177.5(3) . . . . ?
C80 C81 O17 C103 1.3(4) . . . . ?
C82 C81 O17 C103 -179.9(3) . . . . ?
C81 O17 C103 C104 -178.5(3) . . . . ?
C83 C84 O18 C105 5.0(4) . . . . ?
C79 C84 O18 C105 -175.9(2) . . . . ?
C84 O18 C105 C106 -179.9(2) . . . . ?
C88 C87 O19 C107 -179.8(2) . . . . ?
C86 C87 O19 C107 -0.9(4) . . . . ?
C87 O19 C107 C108 -177.3(2) . . . . ?
C89 C90 O20 C109 -4.2(4) . . . . ?
C85 C90 O20 C109 175.1(2) . . . . ?
C90 O20 C109 C110 -179.0(3) . . . . ?
C116 C117 C118 C119 -179(2) . . . . ?
C117 C118 C119 C120 177(2) . . . . ?
C118 C119 C120 C121 179(2) . . . . ?
C119 C120 C121 C122 180(2) . . . . ?
C120 C121 C122 C123 -179(2) . . . . ?
C121 C122 C123 C124 -179.5(19) . . . . ?
C122 C123 C124 C125 -174.3(17) . . . . ?
C123 C124 C125 C126 -177.9(16) . . . . ?
C124 C125 C126 C127 178.1(14) . . . . ?
C125 C126 C127 C128 -177.0(14) . . . . ?
C126 C127 C128 C129 177.8(15) . . . . ?
C127 C128 C129 C130 177.9(17) . . . . ?
C128 C129 C130 C131 -179(2) . . . . ?
C132 C133 C134 C135 -177(3) . . . . ?
C133 C134 C135 C136 180(2) . . . . ?
C134 C135 C136 C137 177(2) . . . . ?
C135 C136 C137 C138 178(2) . . . . ?
C136 C137 C138 C139 -179(3) . . . . ?
C137 C138 C139 C140 -177(3) . . . . ?
C138 C139 C140 C141 -175(3) . . . . ?
C139 C140 C141 C142 -177(3) . . . . ?
C140 C141 C142 C143 179(3) . . . . ?
C141 C142 C143 C144 -175(4) . . . . ?
C142 C143 C144 C145 -178(4) . . . . ?
C143 C144 C145 C146 178(4) . . . . ?
C144 C145 C146 C147 -172(4) . . . . ?
C148 C149 C150 C151 178(2) . . . . ?
C149 C150 C151 C152 -178(2) . . . . ?
C150 C151 C152 C153 179(3) . . . . ?
C151 C152 C153 C154 179(3) . . . . ?
C152 C153 C154 C155 180(3) . . . . ?
C153 C154 C155 C156 178(3) . . . . ?
C154 C155 C156 C157 -172(2) . . . . ?
C155 C156 C157 C158 -180(2) . . . . ?
C156 C157 C158 C159 -174(3) . . . . ?
C157 C158 C159 C160 -174(3) . . . . ?
C158 C159 C160 C161 174(3) . . . . ?
C159 C160 C161 C162 -176(4) . . . . ?
C160 C161 C162 C163 -176(4) . . . . ?
C164 C165 C166 C167 172(4) . . . . ?
C165 C166 C167 C168 -177(4) . . . . ?
C166 C167 C168 C169 -166(5) . . . . ?
C167 C168 C169 C170 -175(4) . . . . ?
C168 C169 C170 C171 179(4) . . . . ?
C169 C170 C171 C172 179(3) . . . . ?
C170 C171 C172 C173 172(2) . . . . ?
C171 C172 C173 C174 178(2) . . . . ?
C172 C173 C174 C175 -179(3) . . . . ?
C173 C174 C175 C176 -174(3) . . . . ?
C174 C175 C176 C177 -176(3) . . . . ?
C175 C176 C177 C178 176(3) . . . . ?
C176 C177 C178 C179 176(3) . . . . ?
C180 C181 C182 C183 175(3) . . . . ?
C181 C182 C183 C184 -177(3) . . . . ?
C182 C183 C184 C185 -179(3) . . . . ?
C183 C184 C185 C186 173(3) . . . . ?
C184 C185 C186 C187 165(3) . . . . ?
C185 C186 C187 C188 -179(3) . . . . ?
C186 C187 C188 C189 -179(3) . . . . ?
C187 C188 C189 C190 170(3) . . . . ?
C188 C189 C190 C191 -179(4) . . . . ?
C189 C190 C191 C192 180(3) . . . . ?
C190 C191 C192 C193 179(3) . . . . ?
C191 C192 C193 C194 177(3) . . . . ?
C192 C193 C194 C195 175(4) . . . . ?

_refine_diff_density_max         0.925
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.076



####################################################################### 
# 
# 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_ogoshi027
_database_code_depnum_ccdc_archive 'CCDC 1554932'
_audit_update_record             
;
2017-06-08 deposited with the CCDC.
2017-07-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            'pillar[5]arene heptane'
_chemical_melting_point          ?
_chemical_formula_moiety         C62H86O10
_chemical_formula_sum            'C62 H86 O10'
_chemical_formula_weight         991.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

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

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

_cell_length_a                   42.5349(7)
_cell_length_b                   15.8092(7)
_cell_length_c                   16.7646(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11273.2(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    90
_cell_measurement_reflns_used    148010
_cell_measurement_theta_min      2.982
_cell_measurement_theta_max      74.711

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_F_000             4304
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.610
_exptl_crystal_size_mid          0.580
_exptl_crystal_size_min          0.410
_exptl_absorpt_coefficient_mu    0.615
_shelx_estimated_absorpt_T_min   0.705
_shelx_estimated_absorpt_T_max   0.787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6837
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_process_details   'SADABS-2014/5 (Sheldrick, 1996 / Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus rotating anode'
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            148010
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.982
_diffrn_reflns_theta_max         74.711
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             11505
_reflns_number_gt                11201
_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 Instrument Service V4.2.9 '
_computing_cell_refinement       'SAINT V8.37A/APEX3 (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A/APEX3 (Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  ORTEP-3
_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)+(0.1309P)²+12.5742P] 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         11505
_refine_ls_number_parameters     788
_refine_ls_number_restraints     193
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0951
_refine_ls_wR_factor_ref         0.2682
_refine_ls_wR_factor_gt          0.2675
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.091
_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 0.15232(7) 0.46229(18) -0.15536(16) 0.0443(6) Uani 1 1 d . . . . .
H1 H 0.1552 0.5239 -0.1478 0.053 Uiso 1 1 calc R U . . .
H2 H 0.1561 0.4497 -0.2124 0.053 Uiso 1 1 calc R U . . .
C2 C 0.02469(7) 0.3633(2) -0.06592(18) 0.0476(6) Uani 1 1 d . . . . .
H3 H 0.0131 0.4126 -0.0444 0.057 Uiso 1 1 calc R U . . .
H4 H 0.0128 0.3415 -0.1123 0.057 Uiso 1 1 calc R U . . .
C3 C 0.03871(7) 0.10038(19) 0.17593(17) 0.0460(6) Uani 1 1 d . . . . .
H5 H 0.0295 0.0464 0.1573 0.055 Uiso 1 1 calc R U . . .
H6 H 0.0277 0.1172 0.2254 0.055 Uiso 1 1 calc R U . . .
C4 C 0.17294(7) 0.05399(18) 0.23842(16) 0.0445(6) Uani 1 1 d . . . . .
H7 H 0.1771 0.0649 0.2956 0.053 Uiso 1 1 calc R U . . .
H8 H 0.1788 -0.0054 0.2271 0.053 Uiso 1 1 calc R U . . .
C5 C 0.24586(6) 0.2834(2) 0.03772(17) 0.0472(6) Uani 1 1 d . . . . .
H9 H 0.2580 0.3241 0.0703 0.057 Uiso 1 1 calc R U . . .
H10 H 0.2607 0.2527 0.0027 0.057 Uiso 1 1 calc R U . . .
C6 C 0.11896(7) 0.43974(17) -0.13531(16) 0.0418(6) Uani 1 1 d . . . . .
C7 C 0.10277(7) 0.47979(18) -0.07274(17) 0.0440(6) Uani 1 1 d . . . . .
C8 C 0.07215(7) 0.45564(18) -0.05278(17) 0.0441(6) Uani 1 1 d . . . . .
H11 H 0.0616 0.4840 -0.0107 0.053 Uiso 1 1 calc R U . . .
C9 C 0.05705(6) 0.39148(19) -0.09305(17) 0.0440(6) Uani 1 1 d . . . . .
C10 C 0.07230(7) 0.35212(17) -0.15654(16) 0.0420(6) Uani 1 1 d . . . . .
C11 C 0.10313(7) 0.37541(17) -0.17655(16) 0.0418(6) Uani 1 1 d . . . . .
H12 H 0.1135 0.3470 -0.2190 0.050 Uiso 1 1 calc R U . . .
C12 C 0.02655(6) 0.29555(19) -0.00288(18) 0.0448(6) Uani 1 1 d . . . . .
C13 C 0.02835(6) 0.31549(19) 0.07851(18) 0.0450(6) Uani 1 1 d . . . . .
C14 C 0.03119(6) 0.25185(18) 0.13523(16) 0.0415(6) Uani 1 1 d . . . . .
H13 H 0.0314 0.2664 0.1902 0.050 Uiso 1 1 calc R U . . .
C15 C 0.03374(6) 0.16742(19) 0.11313(16) 0.0431(6) Uani 1 1 d . . . . .
C16 C 0.03283(6) 0.14725(18) 0.03217(16) 0.0401(6) Uani 1 1 d . . . . .
C17 C 0.02844(6) 0.21126(19) -0.02487(17) 0.0430(6) Uani 1 1 d . . . . .
H14 H 0.0267 0.1964 -0.0796 0.052 Uiso 1 1 calc R U . . .
C18 C 0.07318(6) 0.08729(18) 0.19390(16) 0.0418(6) Uani 1 1 d . . . . .
C19 C 0.08890(6) 0.13638(17) 0.25129(15) 0.0403(6) Uani 1 1 d . . . . .
C20 C 0.12088(6) 0.12425(17) 0.26502(15) 0.0403(6) Uani 1 1 d . . . . .
H15 H 0.1311 0.1571 0.3047 0.048 Uiso 1 1 calc R U . . .
C21 C 0.13801(7) 0.06568(18) 0.22237(16) 0.0418(6) Uani 1 1 d . . . . .
C22 C 0.12303(7) 0.01908(17) 0.16242(15) 0.0410(6) Uani 1 1 d . . . . .
C23 C 0.09057(7) 0.02951(18) 0.15042(16) 0.0438(6) Uani 1 1 d . . . . .
H16 H 0.0803 -0.0041 0.1114 0.053 Uiso 1 1 calc R U . . .
C24 C 0.19320(6) 0.11154(18) 0.18896(16) 0.0422(6) Uani 1 1 d . . . . .
C25 C 0.20174(6) 0.19210(19) 0.21605(16) 0.0419(6) Uani 1 1 d . . . . .
C26 C 0.21956(6) 0.24569(19) 0.16732(17) 0.0432(6) Uani 1 1 d . . . . .
H17 H 0.2252 0.3002 0.1863 0.052 Uiso 1 1 calc R U . . .
C27 C 0.22907(6) 0.2208(2) 0.09218(16) 0.0444(6) Uani 1 1 d . . . . .
C28 C 0.22115(6) 0.1402(2) 0.06511(17) 0.0457(6) Uani 1 1 d . . . . .
C29 C 0.20360(7) 0.08696(19) 0.11329(16) 0.0451(6) Uani 1 1 d . . . . .
H18 H 0.1985 0.0320 0.0944 0.054 Uiso 1 1 calc R U . . .
C30 C 0.22226(6) 0.3306(2) -0.01272(16) 0.0434(6) Uani 1 1 d . . . . .
C31 C 0.20866(6) 0.40706(19) 0.01412(16) 0.0433(6) Uani 1 1 d . . . . .
C32 C 0.18631(7) 0.44847(18) -0.03254(16) 0.0428(6) Uani 1 1 d . . . . .
H19 H 0.1774 0.4999 -0.0141 0.051 Uiso 1 1 calc R U . . .
C33 C 0.17693(6) 0.41566(18) -0.10558(16) 0.0419(6) Uani 1 1 d . . . . .
C34 C 0.19008(7) 0.34019(19) -0.13170(16) 0.0435(6) Uani 1 1 d . . . . .
C35 C 0.21274(7) 0.29972(19) -0.08600(16) 0.0442(6) Uani 1 1 d . . . . .
H20 H 0.2220 0.2492 -0.1057 0.053 Uiso 1 1 calc R U . . .
O1 O 0.11887(5) 0.54639(14) -0.03653(13) 0.0515(5) Uani 1 1 d . . . . .
C36 C 0.10779(8) 0.5720(2) 0.04049(18) 0.0527(7) Uani 1 1 d . . . . .
H21 H 0.1091 0.5242 0.0786 0.063 Uiso 1 1 calc R U . . .
H22 H 0.0856 0.5909 0.0372 0.063 Uiso 1 1 calc R U . . .
C37 C 0.12851(9) 0.6436(2) 0.0675(2) 0.0586(8) Uani 1 1 d . . . . .
H23 H 0.1216 0.6633 0.1201 0.088 Uiso 1 1 calc R U . . .
H24 H 0.1271 0.6902 0.0291 0.088 Uiso 1 1 calc R U . . .
H25 H 0.1503 0.6239 0.0709 0.088 Uiso 1 1 calc R U . . .
O2 O 0.05598(5) 0.28949(13) -0.19576(12) 0.0478(5) Uani 1 1 d . . . . .
C38 C 0.06823(9) 0.2590(2) -0.2696(2) 0.0598(8) Uani 1 1 d . . . . .
H26 H 0.0886 0.2303 -0.2610 0.072 Uiso 1 1 calc R U . . .
H27 H 0.0714 0.3064 -0.3073 0.072 Uiso 1 1 calc R U . . .
C39 C 0.04428(10) 0.1974(3) -0.3024(2) 0.0740(11) Uani 1 1 d . . . . .
H28 H 0.0501 0.1817 -0.3571 0.111 Uiso 1 1 calc R U . . .
H29 H 0.0235 0.2239 -0.3026 0.111 Uiso 1 1 calc R U . . .
H30 H 0.0438 0.1465 -0.2690 0.111 Uiso 1 1 calc R U . . .
O3 O 0.02689(5) 0.40070(14) 0.09721(14) 0.0561(6) Uani 1 1 d . . . . .
C40 C 0.03597(9) 0.4238(2) 0.1766(2) 0.0605(8) Uani 1 1 d . . . . .
H31 H 0.0574 0.4026 0.1881 0.073 Uiso 1 1 calc R U . . .
H32 H 0.0213 0.3985 0.2158 0.073 Uiso 1 1 calc R U . . .
C41 C 0.03523(10) 0.5179(2) 0.1828(2) 0.0672(9) Uani 1 1 d . . . . .
H33 H 0.0436 0.5352 0.2348 0.101 Uiso 1 1 calc R U . . .
H34 H 0.0135 0.5377 0.1774 0.101 Uiso 1 1 calc R U . . .
H35 H 0.0481 0.5425 0.1402 0.101 Uiso 1 1 calc R U . . .
O4 O 0.03648(5) 0.06322(13) 0.01331(12) 0.0469(5) Uani 1 1 d . . . . .
C42 C 0.03326(7) 0.0380(2) -0.06835(16) 0.0484(7) Uani 1 1 d . . . . .
H36 H 0.0474 0.0720 -0.1026 0.058 Uiso 1 1 calc R U . . .
H37 H 0.0114 0.0467 -0.0866 0.058 Uiso 1 1 calc R U . . .
C43 C 0.04178(8) -0.0535(2) -0.07326(19) 0.0544(7) Uani 1 1 d . . . . .
H38 H 0.0383 -0.0739 -0.1278 0.082 Uiso 1 1 calc R U . . .
H39 H 0.0286 -0.0860 -0.0363 0.082 Uiso 1 1 calc R U . . .
H40 H 0.0640 -0.0608 -0.0590 0.082 Uiso 1 1 calc R U . . .
O5 O 0.07026(5) 0.19493(13) 0.29038(11) 0.0452(5) Uani 1 1 d . . . . .
C44 C 0.08423(7) 0.2417(2) 0.3543(2) 0.0535(7) Uani 1 1 d . . . . .
H41 H 0.1017 0.2774 0.3343 0.064 Uiso 1 1 calc R U . . .
H42 H 0.0926 0.2029 0.3955 0.064 Uiso 1 1 calc R U . . .
C45 C 0.05830(8) 0.2962(2) 0.3887(2) 0.0663(10) Uani 1 1 d . . . . .
H43 H 0.0664 0.3282 0.4343 0.099 Uiso 1 1 calc R U . . .
H44 H 0.0409 0.2601 0.4062 0.099 Uiso 1 1 calc R U . . .
H45 H 0.0508 0.3356 0.3477 0.099 Uiso 1 1 calc R U . . .
O6 O 0.14107(5) -0.03675(13) 0.11965(12) 0.0501(5) Uani 1 1 d . . . . .
C46 C 0.12671(7) -0.0788(2) 0.05339(19) 0.0518(7) Uani 1 1 d . . . . .
H46 H 0.1153 -0.0373 0.0200 0.062 Uiso 1 1 calc R U . . .
H47 H 0.1114 -0.1213 0.0728 0.062 Uiso 1 1 calc R U . . .
C47 C 0.15180(8) -0.1211(2) 0.00525(19) 0.0545(7) Uani 1 1 d . . . . .
H48 H 0.1423 -0.1483 -0.0414 0.082 Uiso 1 1 calc R U . . .
H49 H 0.1624 -0.1639 0.0380 0.082 Uiso 1 1 calc R U . . .
H50 H 0.1672 -0.0789 -0.0124 0.082 Uiso 1 1 calc R U . . .
O7 O 0.19086(5) 0.21435(12) 0.29033(11) 0.0433(4) Uani 1 1 d . . . . .
C48 C 0.20205(7) 0.29292(19) 0.32320(16) 0.0438(6) Uani 1 1 d . . . . .
H51 H 0.1968 0.3405 0.2872 0.053 Uiso 1 1 calc R U . . .
H52 H 0.2252 0.2910 0.3301 0.053 Uiso 1 1 calc R U . . .
C49 C 0.18631(7) 0.3043(2) 0.40191(18) 0.0483(7) Uani 1 1 d . . . . .
H53 H 0.1941 0.3560 0.4273 0.072 Uiso 1 1 calc R U . . .
H54 H 0.1909 0.2556 0.4361 0.072 Uiso 1 1 calc R U . . .
H55 H 0.1635 0.3089 0.3940 0.072 Uiso 1 1 calc R U . . .
O8 O 0.23213(5) 0.11771(14) -0.00963(12) 0.0501(5) Uani 1 1 d . . . . .
C50 C 0.22282(7) 0.0371(2) -0.04089(18) 0.0507(7) Uani 1 1 d . . . . .
H56 H 0.1997 0.0346 -0.0461 0.061 Uiso 1 1 calc R U . . .
H57 H 0.2297 -0.0086 -0.0045 0.061 Uiso 1 1 calc R U . . .
C51 C 0.23796(7) 0.0264(2) -0.12121(18) 0.0550(8) Uani 1 1 d . . . . .
H58 H 0.2316 -0.0279 -0.1442 0.083 Uiso 1 1 calc R U . . .
H59 H 0.2609 0.0278 -0.1153 0.083 Uiso 1 1 calc R U . . .
H60 H 0.2313 0.0724 -0.1565 0.083 Uiso 1 1 calc R U . . .
O9 O 0.21883(5) 0.43385(14) 0.08723(11) 0.0474(5) Uani 1 1 d . . . . .
C52 C 0.20733(7) 0.5150(2) 0.11545(17) 0.0486(7) Uani 1 1 d . . . . .
H61 H 0.1841 0.5150 0.1174 0.058 Uiso 1 1 calc R U . . .
H62 H 0.2143 0.5608 0.0793 0.058 Uiso 1 1 calc R U . . .
C53 C 0.22065(7) 0.5281(2) 0.19753(18) 0.0522(7) Uani 1 1 d . . . . .
H63 H 0.2133 0.5824 0.2188 0.078 Uiso 1 1 calc R U . . .
H64 H 0.2437 0.5283 0.1947 0.078 Uiso 1 1 calc R U . . .
H65 H 0.2137 0.4822 0.2326 0.078 Uiso 1 1 calc R U . . .
O10 O 0.18003(5) 0.30882(13) -0.20438(12) 0.0470(5) Uani 1 1 d . . . . .
C54 C 0.19546(8) 0.2357(2) -0.23414(18) 0.0519(7) Uani 1 1 d . . . . .
H66 H 0.1918 0.1871 -0.1981 0.062 Uiso 1 1 calc R U . . .
H67 H 0.2184 0.2458 -0.2376 0.062 Uiso 1 1 calc R U . . .
C55 C 0.18236(9) 0.2173(2) -0.31521(19) 0.0574(8) Uani 1 1 d . . . . .
H68 H 0.1913 0.1643 -0.3353 0.086 Uiso 1 1 calc R U . . .
H69 H 0.1877 0.2636 -0.3516 0.086 Uiso 1 1 calc R U . . .
H70 H 0.1594 0.2120 -0.3118 0.086 Uiso 1 1 calc R U . . .
C56 C 0.1325(3) 0.3876(9) 0.2079(7) 0.070(3) Uani 0.413(3) 1 d D U P A 1
H71 H 0.1179 0.4207 0.2407 0.105 Uiso 0.413(3) 1 calc R U P A 1
H72 H 0.1436 0.3467 0.2415 0.105 Uiso 0.413(3) 1 calc R U P A 1
H73 H 0.1477 0.4256 0.1827 0.105 Uiso 0.413(3) 1 calc R U P A 1
C57 C 0.1148(3) 0.3423(7) 0.1458(6) 0.055(2) Uani 0.413(3) 1 d D U P A 1
H74 H 0.1031 0.3846 0.1138 0.066 Uiso 0.413(3) 1 calc R U P A 1
H75 H 0.0990 0.3060 0.1725 0.066 Uiso 0.413(3) 1 calc R U P A 1
C58 C 0.1338(3) 0.2875(7) 0.0891(5) 0.050(2) Uani 0.413(3) 1 d D U P A 1
H76 H 0.1492 0.3236 0.0611 0.060 Uiso 0.413(3) 1 calc R U P A 1
H77 H 0.1456 0.2453 0.1207 0.060 Uiso 0.413(3) 1 calc R U P A 1
C59 C 0.11478(19) 0.2426(6) 0.0292(6) 0.0509(18) Uani 0.413(3) 1 d D U P A 1
H78 H 0.1034 0.2856 -0.0026 0.061 Uiso 0.413(3) 1 calc R U P A 1
H79 H 0.0988 0.2088 0.0579 0.061 Uiso 0.413(3) 1 calc R U P A 1
C60 C 0.1316(2) 0.1844(7) -0.0282(5) 0.0503(18) Uani 0.413(3) 1 d D U P A 1
H80 H 0.1468 0.2181 -0.0599 0.060 Uiso 0.413(3) 1 calc R U P A 1
H81 H 0.1438 0.1423 0.0028 0.060 Uiso 0.413(3) 1 calc R U P A 1
C61 C 0.11030(18) 0.1388(5) -0.0838(5) 0.0545(17) Uani 0.413(3) 1 d D U P A 1
H82 H 0.0970 0.1812 -0.1114 0.065 Uiso 0.413(3) 1 calc R U P A 1
H83 H 0.0961 0.1025 -0.0518 0.065 Uiso 0.413(3) 1 calc R U P A 1
C62 C 0.1259(2) 0.0845(6) -0.1461(5) 0.058(2) Uani 0.413(3) 1 d D U P A 1
H84 H 0.1098 0.0575 -0.1793 0.087 Uiso 0.413(3) 1 calc R U P A 1
H85 H 0.1395 0.1198 -0.1797 0.087 Uiso 0.413(3) 1 calc R U P A 1
H86 H 0.1386 0.0408 -0.1199 0.087 Uiso 0.413(3) 1 calc R U P A 1
C63 C 0.1334(5) 0.3606(15) 0.1811(12) 0.053(4) Uani 0.416(3) 1 d D U P B 2
H87 H 0.1195 0.4036 0.2042 0.080 Uiso 0.416(3) 1 calc R U P B 2
H88 H 0.1386 0.3183 0.2218 0.080 Uiso 0.416(3) 1 calc R U P B 2
H89 H 0.1528 0.3876 0.1622 0.080 Uiso 0.416(3) 1 calc R U P B 2
C64 C 0.1174(2) 0.3191(6) 0.1137(6) 0.0411(18) Uani 0.416(3) 1 d D U P B 2
H90 H 0.1118 0.3629 0.0739 0.049 Uiso 0.416(3) 1 calc R U P B 2
H91 H 0.0976 0.2938 0.1334 0.049 Uiso 0.416(3) 1 calc R U P B 2
C65 C 0.1364(4) 0.2510(9) 0.0723(9) 0.046(4) Uani 0.416(3) 1 d D U P B 2
H92 H 0.1561 0.2768 0.0523 0.056 Uiso 0.416(3) 1 calc R U P B 2
H93 H 0.1423 0.2080 0.1125 0.056 Uiso 0.416(3) 1 calc R U P B 2
C66 C 0.1208(2) 0.2069(6) 0.0045(6) 0.0395(17) Uani 0.416(3) 1 d D U P B 2
H94 H 0.1161 0.2489 -0.0376 0.047 Uiso 0.416(3) 1 calc R U P B 2
H95 H 0.1006 0.1831 0.0233 0.047 Uiso 0.416(3) 1 calc R U P B 2
C67 C 0.1401(3) 0.1366(6) -0.0314(6) 0.046(2) Uani 0.416(3) 1 d D U P B 2
H96 H 0.1470 0.0986 0.0121 0.056 Uiso 0.416(3) 1 calc R U P B 2
H97 H 0.1592 0.1617 -0.0554 0.056 Uiso 0.416(3) 1 calc R U P B 2
C68 C 0.12390(18) 0.0838(5) -0.0942(5) 0.0493(16) Uani 0.416(3) 1 d D U P B 2
H98 H 0.1058 0.0545 -0.0693 0.059 Uiso 0.416(3) 1 calc R U P B 2
H99 H 0.1387 0.0399 -0.1131 0.059 Uiso 0.416(3) 1 calc R U P B 2
C69 C 0.1121(2) 0.1331(5) -0.1659(5) 0.0515(18) Uani 0.416(3) 1 d D U P B 2
H100 H 0.1019 0.0943 -0.2035 0.077 Uiso 0.416(3) 1 calc R U P B 2
H101 H 0.0969 0.1758 -0.1483 0.077 Uiso 0.416(3) 1 calc R U P B 2
H102 H 0.1299 0.1611 -0.1922 0.077 Uiso 0.416(3) 1 calc R U P B 2
C70 C 0.1383(15) 0.372(4) 0.179(3) 0.057(9) Uani 0.171(3) 1 d D U P C 3
H103 H 0.1279 0.4245 0.1955 0.085 Uiso 0.171(3) 1 calc R U P C 3
H104 H 0.1345 0.3282 0.2197 0.085 Uiso 0.171(3) 1 calc R U P C 3
H105 H 0.1610 0.3820 0.1744 0.085 Uiso 0.171(3) 1 calc R U P C 3
C71 C 0.1256(5) 0.3437(14) 0.1018(14) 0.051(5) Uani 0.171(3) 1 d D U P C 3
H106 H 0.1291 0.3891 0.0620 0.061 Uiso 0.171(3) 1 calc R U P C 3
H107 H 0.1027 0.3354 0.1072 0.061 Uiso 0.171(3) 1 calc R U P C 3
C72 C 0.1402(9) 0.262(2) 0.071(2) 0.042(5) Uani 0.171(3) 1 d D U P C 3
H108 H 0.1632 0.2708 0.0660 0.050 Uiso 0.171(3) 1 calc R U P C 3
H109 H 0.1366 0.2172 0.1104 0.050 Uiso 0.171(3) 1 calc R U P C 3
C73 C 0.1281(5) 0.2324(13) -0.0080(11) 0.042(4) Uani 0.171(3) 1 d D U P C 3
H110 H 0.1300 0.2789 -0.0473 0.051 Uiso 0.171(3) 1 calc R U P C 3
H111 H 0.1055 0.2184 -0.0026 0.051 Uiso 0.171(3) 1 calc R U P C 3
C74 C 0.1452(6) 0.1560(16) -0.0397(13) 0.046(5) Uani 0.171(3) 1 d D U P C 3
H112 H 0.1681 0.1673 -0.0359 0.056 Uiso 0.171(3) 1 calc R U P C 3
H113 H 0.1406 0.1078 -0.0039 0.056 Uiso 0.171(3) 1 calc R U P C 3
C75 C 0.1382(4) 0.1287(13) -0.1235(11) 0.057(4) Uani 0.171(3) 1 d D U P C 3
H114 H 0.1526 0.0819 -0.1379 0.068 Uiso 0.171(3) 1 calc R U P C 3
H115 H 0.1427 0.1765 -0.1599 0.068 Uiso 0.171(3) 1 calc R U P C 3
C76 C 0.1049(5) 0.1000(19) -0.1366(16) 0.067(6) Uani 0.171(3) 1 d D U P C 3
H116 H 0.1022 0.0833 -0.1925 0.101 Uiso 0.171(3) 1 calc R U P C 3
H117 H 0.1004 0.0516 -0.1019 0.101 Uiso 0.171(3) 1 calc R U P C 3
H118 H 0.0905 0.1463 -0.1240 0.101 Uiso 0.171(3) 1 calc R U P C 3


_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 C6 1.501(4) . ?
C1 C33 1.528(4) . ?
C1 H1 0.9900 . ?
C1 H2 0.9900 . ?
C2 C12 1.507(4) . ?
C2 C9 1.516(4) . ?
C2 H3 0.9900 . ?
C2 H4 0.9900 . ?
C3 C15 1.509(4) . ?
C3 C18 1.511(4) . ?
C3 H5 0.9900 . ?
C3 H6 0.9900 . ?
C4 C24 1.503(4) . ?
C4 C21 1.521(4) . ?
C4 H7 0.9900 . ?
C4 H8 0.9900 . ?
C5 C30 1.510(4) . ?
C5 C27 1.524(4) . ?
C5 H9 0.9900 . ?
C5 H10 0.9900 . ?
C6 C11 1.402(4) . ?
C6 C7 1.406(4) . ?
C7 O1 1.395(3) . ?
C7 C8 1.398(4) . ?
C8 C9 1.377(4) . ?
C8 H11 0.9500 . ?
C9 C10 1.393(4) . ?
C10 O2 1.376(3) . ?
C10 C11 1.403(4) . ?
C11 H12 0.9500 . ?
C12 C17 1.385(4) . ?
C12 C13 1.403(4) . ?
C13 O3 1.384(4) . ?
C13 C14 1.390(4) . ?
C14 C15 1.389(4) . ?
C14 H13 0.9500 . ?
C15 C16 1.395(4) . ?
C16 O4 1.374(3) . ?
C16 C17 1.405(4) . ?
C17 H14 0.9500 . ?
C18 C23 1.383(4) . ?
C18 C19 1.405(4) . ?
C19 O5 1.384(3) . ?
C19 C20 1.393(4) . ?
C20 C21 1.378(4) . ?
C20 H15 0.9500 . ?
C21 C22 1.399(4) . ?
C22 O6 1.372(3) . ?
C22 C23 1.405(4) . ?
C23 H16 0.9500 . ?
C24 C29 1.398(4) . ?
C24 C25 1.400(4) . ?
C25 O7 1.374(3) . ?
C25 C26 1.400(4) . ?
C26 C27 1.381(4) . ?
C26 H17 0.9500 . ?
C27 C28 1.393(4) . ?
C28 O8 1.384(3) . ?
C28 C29 1.385(4) . ?
C29 H18 0.9500 . ?
C30 C35 1.383(4) . ?
C30 C31 1.414(4) . ?
C31 O9 1.367(3) . ?
C31 C32 1.395(4) . ?
C32 C33 1.388(4) . ?
C32 H19 0.9500 . ?
C33 C34 1.389(4) . ?
C34 O10 1.383(3) . ?
C34 C35 1.388(4) . ?
C35 H20 0.9500 . ?
O1 C36 1.433(3) . ?
C36 C37 1.504(4) . ?
C36 H21 0.9900 . ?
C36 H22 0.9900 . ?
C37 H23 0.9800 . ?
C37 H24 0.9800 . ?
C37 H25 0.9800 . ?
O2 C38 1.427(4) . ?
C38 C39 1.514(5) . ?
C38 H26 0.9900 . ?
C38 H27 0.9900 . ?
C39 H28 0.9800 . ?
C39 H29 0.9800 . ?
C39 H30 0.9800 . ?
O3 C40 1.434(4) . ?
C40 C41 1.491(5) . ?
C40 H31 0.9900 . ?
C40 H32 0.9900 . ?
C41 H33 0.9800 . ?
C41 H34 0.9800 . ?
C41 H35 0.9800 . ?
O4 C42 1.432(3) . ?
C42 C43 1.494(5) . ?
C42 H36 0.9900 . ?
C42 H37 0.9900 . ?
C43 H38 0.9800 . ?
C43 H39 0.9800 . ?
C43 H40 0.9800 . ?
O5 C44 1.432(3) . ?
C44 C45 1.513(4) . ?
C44 H41 0.9900 . ?
C44 H42 0.9900 . ?
C45 H43 0.9800 . ?
C45 H44 0.9800 . ?
C45 H45 0.9800 . ?
O6 C46 1.431(3) . ?
C46 C47 1.496(4) . ?
C46 H46 0.9900 . ?
C46 H47 0.9900 . ?
C47 H48 0.9800 . ?
C47 H49 0.9800 . ?
C47 H50 0.9800 . ?
O7 C48 1.440(3) . ?
C48 C49 1.491(4) . ?
C48 H51 0.9900 . ?
C48 H52 0.9900 . ?
C49 H53 0.9800 . ?
C49 H54 0.9800 . ?
C49 H55 0.9800 . ?
O8 C50 1.433(4) . ?
C50 C51 1.502(4) . ?
C50 H56 0.9900 . ?
C50 H57 0.9900 . ?
C51 H58 0.9800 . ?
C51 H59 0.9800 . ?
C51 H60 0.9800 . ?
O9 C52 1.452(4) . ?
C52 C53 1.503(4) . ?
C52 H61 0.9900 . ?
C52 H62 0.9900 . ?
C53 H63 0.9800 . ?
C53 H64 0.9800 . ?
C53 H65 0.9800 . ?
O10 C54 1.420(4) . ?
C54 C55 1.498(4) . ?
C54 H66 0.9900 . ?
C54 H67 0.9900 . ?
C55 H68 0.9800 . ?
C55 H69 0.9800 . ?
C55 H70 0.9800 . ?
C56 C57 1.469(11) . ?
C56 H71 0.9800 . ?
C56 H72 0.9800 . ?
C56 H73 0.9800 . ?
C57 C58 1.520(12) . ?
C57 H74 0.9900 . ?
C57 H75 0.9900 . ?
C58 C59 1.470(10) . ?
C58 H76 0.9900 . ?
C58 H77 0.9900 . ?
C59 C60 1.513(11) . ?
C59 H78 0.9900 . ?
C59 H79 0.9900 . ?
C60 C61 1.487(10) . ?
C60 H80 0.9900 . ?
C60 H81 0.9900 . ?
C61 C62 1.508(9) . ?
C61 H82 0.9900 . ?
C61 H83 0.9900 . ?
C62 H84 0.9800 . ?
C62 H85 0.9800 . ?
C62 H86 0.9800 . ?
C63 C64 1.473(11) . ?
C63 H87 0.9800 . ?
C63 H88 0.9800 . ?
C63 H89 0.9800 . ?
C64 C65 1.515(11) . ?
C64 H90 0.9900 . ?
C64 H91 0.9900 . ?
C65 C66 1.489(11) . ?
C65 H92 0.9900 . ?
C65 H93 0.9900 . ?
C66 C67 1.506(10) . ?
C66 H94 0.9900 . ?
C66 H95 0.9900 . ?
C67 C68 1.510(10) . ?
C67 H96 0.9900 . ?
C67 H97 0.9900 . ?
C68 C69 1.518(9) . ?
C68 H98 0.9900 . ?
C68 H99 0.9900 . ?
C69 H100 0.9800 . ?
C69 H101 0.9800 . ?
C69 H102 0.9800 . ?
C70 C71 1.477(17) . ?
C70 H103 0.9800 . ?
C70 H104 0.9800 . ?
C70 H105 0.9800 . ?
C71 C72 1.520(17) . ?
C71 H106 0.9900 . ?
C71 H107 0.9900 . ?
C72 C73 1.491(16) . ?
C72 H108 0.9900 . ?
C72 H109 0.9900 . ?
C73 C74 1.507(16) . ?
C73 H110 0.9900 . ?
C73 H111 0.9900 . ?
C74 C75 1.499(15) . ?
C74 H112 0.9900 . ?
C74 H113 0.9900 . ?
C75 C76 1.504(15) . ?
C75 H114 0.9900 . ?
C75 H115 0.9900 . ?
C76 H116 0.9800 . ?
C76 H117 0.9800 . ?
C76 H118 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
C6 C1 C33 114.2(2) . . ?
C6 C1 H1 108.7 . . ?
C33 C1 H1 108.7 . . ?
C6 C1 H2 108.7 . . ?
C33 C1 H2 108.7 . . ?
H1 C1 H2 107.6 . . ?
C12 C2 C9 111.8(2) . . ?
C12 C2 H3 109.3 . . ?
C9 C2 H3 109.3 . . ?
C12 C2 H4 109.3 . . ?
C9 C2 H4 109.3 . . ?
H3 C2 H4 107.9 . . ?
C15 C3 C18 111.8(2) . . ?
C15 C3 H5 109.3 . . ?
C18 C3 H5 109.3 . . ?
C15 C3 H6 109.3 . . ?
C18 C3 H6 109.3 . . ?
H5 C3 H6 107.9 . . ?
C24 C4 C21 112.9(2) . . ?
C24 C4 H7 109.0 . . ?
C21 C4 H7 109.0 . . ?
C24 C4 H8 109.0 . . ?
C21 C4 H8 109.0 . . ?
H7 C4 H8 107.8 . . ?
C30 C5 C27 110.2(2) . . ?
C30 C5 H9 109.6 . . ?
C27 C5 H9 109.6 . . ?
C30 C5 H10 109.6 . . ?
C27 C5 H10 109.6 . . ?
H9 C5 H10 108.1 . . ?
C11 C6 C7 117.3(3) . . ?
C11 C6 C1 121.1(3) . . ?
C7 C6 C1 121.6(2) . . ?
O1 C7 C8 124.0(3) . . ?
O1 C7 C6 115.1(2) . . ?
C8 C7 C6 120.8(3) . . ?
C9 C8 C7 121.2(3) . . ?
C9 C8 H11 119.4 . . ?
C7 C8 H11 119.4 . . ?
C8 C9 C10 119.1(3) . . ?
C8 C9 C2 119.5(3) . . ?
C10 C9 C2 121.4(3) . . ?
O2 C10 C9 116.8(3) . . ?
O2 C10 C11 123.1(3) . . ?
C9 C10 C11 120.0(3) . . ?
C6 C11 C10 121.4(3) . . ?
C6 C11 H12 119.3 . . ?
C10 C11 H12 119.3 . . ?
C17 C12 C13 118.2(3) . . ?
C17 C12 C2 120.0(3) . . ?
C13 C12 C2 121.7(3) . . ?
O3 C13 C14 123.6(3) . . ?
O3 C13 C12 115.9(3) . . ?
C14 C13 C12 120.5(3) . . ?
C15 C14 C13 121.3(3) . . ?
C15 C14 H13 119.3 . . ?
C13 C14 H13 119.3 . . ?
C14 C15 C16 118.5(3) . . ?
C14 C15 C3 120.0(2) . . ?
C16 C15 C3 121.5(3) . . ?
O4 C16 C15 116.2(3) . . ?
O4 C16 C17 123.7(2) . . ?
C15 C16 C17 120.1(3) . . ?
C12 C17 C16 121.3(3) . . ?
C12 C17 H14 119.3 . . ?
C16 C17 H14 119.3 . . ?
C23 C18 C19 118.1(3) . . ?
C23 C18 C3 120.3(2) . . ?
C19 C18 C3 121.5(3) . . ?
O5 C19 C20 125.0(2) . . ?
O5 C19 C18 114.9(2) . . ?
C20 C19 C18 120.1(3) . . ?
C21 C20 C19 121.5(2) . . ?
C21 C20 H15 119.2 . . ?
C19 C20 H15 119.2 . . ?
C20 C21 C22 119.1(3) . . ?
C20 C21 C4 120.4(2) . . ?
C22 C21 C4 120.5(3) . . ?
O6 C22 C21 117.4(2) . . ?
O6 C22 C23 123.4(2) . . ?
C21 C22 C23 119.2(3) . . ?
C18 C23 C22 121.8(2) . . ?
C18 C23 H16 119.1 . . ?
C22 C23 H16 119.1 . . ?
C29 C24 C25 117.7(3) . . ?
C29 C24 C4 120.9(3) . . ?
C25 C24 C4 121.4(2) . . ?
O7 C25 C26 123.8(3) . . ?
O7 C25 C24 116.1(2) . . ?
C26 C25 C24 120.1(3) . . ?
C27 C26 C25 121.2(3) . . ?
C27 C26 H17 119.4 . . ?
C25 C26 H17 119.4 . . ?
C26 C27 C28 119.2(3) . . ?
C26 C27 C5 119.9(3) . . ?
C28 C27 C5 120.8(3) . . ?
O8 C28 C29 123.6(3) . . ?
O8 C28 C27 116.6(3) . . ?
C29 C28 C27 119.7(3) . . ?
C28 C29 C24 122.0(3) . . ?
C28 C29 H18 119.0 . . ?
C24 C29 H18 119.0 . . ?
C35 C30 C31 117.7(3) . . ?
C35 C30 C5 121.2(3) . . ?
C31 C30 C5 121.1(2) . . ?
O9 C31 C32 125.0(3) . . ?
O9 C31 C30 114.9(3) . . ?
C32 C31 C30 120.1(3) . . ?
C33 C32 C31 121.0(3) . . ?
C33 C32 H19 119.5 . . ?
C31 C32 H19 119.5 . . ?
C32 C33 C34 118.9(3) . . ?
C32 C33 C1 119.9(3) . . ?
C34 C33 C1 121.2(2) . . ?
O10 C34 C35 122.4(3) . . ?
O10 C34 C33 117.5(3) . . ?
C35 C34 C33 120.1(3) . . ?
C30 C35 C34 122.1(3) . . ?
C30 C35 H20 119.0 . . ?
C34 C35 H20 119.0 . . ?
C7 O1 C36 116.3(2) . . ?
O1 C36 C37 106.9(3) . . ?
O1 C36 H21 110.3 . . ?
C37 C36 H21 110.3 . . ?
O1 C36 H22 110.3 . . ?
C37 C36 H22 110.3 . . ?
H21 C36 H22 108.6 . . ?
C36 C37 H23 109.5 . . ?
C36 C37 H24 109.5 . . ?
H23 C37 H24 109.5 . . ?
C36 C37 H25 109.5 . . ?
H23 C37 H25 109.5 . . ?
H24 C37 H25 109.5 . . ?
C10 O2 C38 118.3(2) . . ?
O2 C38 C39 106.7(3) . . ?
O2 C38 H26 110.4 . . ?
C39 C38 H26 110.4 . . ?
O2 C38 H27 110.4 . . ?
C39 C38 H27 110.4 . . ?
H26 C38 H27 108.6 . . ?
C38 C39 H28 109.5 . . ?
C38 C39 H29 109.5 . . ?
H28 C39 H29 109.5 . . ?
C38 C39 H30 109.5 . . ?
H28 C39 H30 109.5 . . ?
H29 C39 H30 109.5 . . ?
C13 O3 C40 116.5(3) . . ?
O3 C40 C41 108.2(3) . . ?
O3 C40 H31 110.1 . . ?
C41 C40 H31 110.1 . . ?
O3 C40 H32 110.1 . . ?
C41 C40 H32 110.1 . . ?
H31 C40 H32 108.4 . . ?
C40 C41 H33 109.5 . . ?
C40 C41 H34 109.5 . . ?
H33 C41 H34 109.5 . . ?
C40 C41 H35 109.5 . . ?
H33 C41 H35 109.5 . . ?
H34 C41 H35 109.5 . . ?
C16 O4 C42 118.6(2) . . ?
O4 C42 C43 107.4(3) . . ?
O4 C42 H36 110.2 . . ?
C43 C42 H36 110.2 . . ?
O4 C42 H37 110.2 . . ?
C43 C42 H37 110.2 . . ?
H36 C42 H37 108.5 . . ?
C42 C43 H38 109.5 . . ?
C42 C43 H39 109.5 . . ?
H38 C43 H39 109.5 . . ?
C42 C43 H40 109.5 . . ?
H38 C43 H40 109.5 . . ?
H39 C43 H40 109.5 . . ?
C19 O5 C44 117.6(2) . . ?
O5 C44 C45 106.1(2) . . ?
O5 C44 H41 110.5 . . ?
C45 C44 H41 110.5 . . ?
O5 C44 H42 110.5 . . ?
C45 C44 H42 110.5 . . ?
H41 C44 H42 108.7 . . ?
C44 C45 H43 109.5 . . ?
C44 C45 H44 109.5 . . ?
H43 C45 H44 109.5 . . ?
C44 C45 H45 109.5 . . ?
H43 C45 H45 109.5 . . ?
H44 C45 H45 109.5 . . ?
C22 O6 C46 117.8(2) . . ?
O6 C46 C47 108.8(3) . . ?
O6 C46 H46 109.9 . . ?
C47 C46 H46 109.9 . . ?
O6 C46 H47 109.9 . . ?
C47 C46 H47 109.9 . . ?
H46 C46 H47 108.3 . . ?
C46 C47 H48 109.5 . . ?
C46 C47 H49 109.5 . . ?
H48 C47 H49 109.5 . . ?
C46 C47 H50 109.5 . . ?
H48 C47 H50 109.5 . . ?
H49 C47 H50 109.5 . . ?
C25 O7 C48 117.1(2) . . ?
O7 C48 C49 107.1(2) . . ?
O7 C48 H51 110.3 . . ?
C49 C48 H51 110.3 . . ?
O7 C48 H52 110.3 . . ?
C49 C48 H52 110.3 . . ?
H51 C48 H52 108.5 . . ?
C48 C49 H53 109.5 . . ?
C48 C49 H54 109.5 . . ?
H53 C49 H54 109.5 . . ?
C48 C49 H55 109.5 . . ?
H53 C49 H55 109.5 . . ?
H54 C49 H55 109.5 . . ?
C28 O8 C50 117.8(2) . . ?
O8 C50 C51 108.0(3) . . ?
O8 C50 H56 110.1 . . ?
C51 C50 H56 110.1 . . ?
O8 C50 H57 110.1 . . ?
C51 C50 H57 110.1 . . ?
H56 C50 H57 108.4 . . ?
C50 C51 H58 109.5 . . ?
C50 C51 H59 109.5 . . ?
H58 C51 H59 109.5 . . ?
C50 C51 H60 109.5 . . ?
H58 C51 H60 109.5 . . ?
H59 C51 H60 109.5 . . ?
C31 O9 C52 117.3(2) . . ?
O9 C52 C53 107.1(3) . . ?
O9 C52 H61 110.3 . . ?
C53 C52 H61 110.3 . . ?
O9 C52 H62 110.3 . . ?
C53 C52 H62 110.3 . . ?
H61 C52 H62 108.6 . . ?
C52 C53 H63 109.5 . . ?
C52 C53 H64 109.5 . . ?
H63 C53 H64 109.5 . . ?
C52 C53 H65 109.5 . . ?
H63 C53 H65 109.5 . . ?
H64 C53 H65 109.5 . . ?
C34 O10 C54 117.3(2) . . ?
O10 C54 C55 107.8(3) . . ?
O10 C54 H66 110.2 . . ?
C55 C54 H66 110.2 . . ?
O10 C54 H67 110.2 . . ?
C55 C54 H67 110.2 . . ?
H66 C54 H67 108.5 . . ?
C54 C55 H68 109.5 . . ?
C54 C55 H69 109.5 . . ?
H68 C55 H69 109.5 . . ?
C54 C55 H70 109.5 . . ?
H68 C55 H70 109.5 . . ?
H69 C55 H70 109.5 . . ?
C57 C56 H71 109.5 . . ?
C57 C56 H72 109.5 . . ?
H71 C56 H72 109.5 . . ?
C57 C56 H73 109.5 . . ?
H71 C56 H73 109.5 . . ?
H72 C56 H73 109.5 . . ?
C56 C57 C58 116.7(9) . . ?
C56 C57 H74 108.1 . . ?
C58 C57 H74 108.1 . . ?
C56 C57 H75 108.1 . . ?
C58 C57 H75 108.1 . . ?
H74 C57 H75 107.3 . . ?
C59 C58 C57 114.3(8) . . ?
C59 C58 H76 108.7 . . ?
C57 C58 H76 108.7 . . ?
C59 C58 H77 108.7 . . ?
C57 C58 H77 108.7 . . ?
H76 C58 H77 107.6 . . ?
C58 C59 C60 117.9(8) . . ?
C58 C59 H78 107.8 . . ?
C60 C59 H78 107.8 . . ?
C58 C59 H79 107.8 . . ?
C60 C59 H79 107.8 . . ?
H78 C59 H79 107.2 . . ?
C61 C60 C59 113.8(7) . . ?
C61 C60 H80 108.8 . . ?
C59 C60 H80 108.8 . . ?
C61 C60 H81 108.8 . . ?
C59 C60 H81 108.8 . . ?
H80 C60 H81 107.7 . . ?
C60 C61 C62 116.2(7) . . ?
C60 C61 H82 108.2 . . ?
C62 C61 H82 108.2 . . ?
C60 C61 H83 108.2 . . ?
C62 C61 H83 108.2 . . ?
H82 C61 H83 107.4 . . ?
C61 C62 H84 109.5 . . ?
C61 C62 H85 109.5 . . ?
H84 C62 H85 109.5 . . ?
C61 C62 H86 109.5 . . ?
H84 C62 H86 109.5 . . ?
H85 C62 H86 109.5 . . ?
C64 C63 H87 109.5 . . ?
C64 C63 H88 109.5 . . ?
H87 C63 H88 109.5 . . ?
C64 C63 H89 109.5 . . ?
H87 C63 H89 109.5 . . ?
H88 C63 H89 109.5 . . ?
C63 C64 C65 115.0(9) . . ?
C63 C64 H90 108.5 . . ?
C65 C64 H90 108.5 . . ?
C63 C64 H91 108.5 . . ?
C65 C64 H91 108.5 . . ?
H90 C64 H91 107.5 . . ?
C66 C65 C64 116.5(9) . . ?
C66 C65 H92 108.2 . . ?
C64 C65 H92 108.2 . . ?
C66 C65 H93 108.2 . . ?
C64 C65 H93 108.2 . . ?
H92 C65 H93 107.3 . . ?
C65 C66 C67 114.1(7) . . ?
C65 C66 H94 108.7 . . ?
C67 C66 H94 108.7 . . ?
C65 C66 H95 108.7 . . ?
C67 C66 H95 108.7 . . ?
H94 C66 H95 107.6 . . ?
C66 C67 C68 115.9(8) . . ?
C66 C67 H96 108.3 . . ?
C68 C67 H96 108.3 . . ?
C66 C67 H97 108.3 . . ?
C68 C67 H97 108.3 . . ?
H96 C67 H97 107.4 . . ?
C67 C68 C69 114.8(7) . . ?
C67 C68 H98 108.6 . . ?
C69 C68 H98 108.6 . . ?
C67 C68 H99 108.6 . . ?
C69 C68 H99 108.6 . . ?
H98 C68 H99 107.5 . . ?
C68 C69 H100 109.5 . . ?
C68 C69 H101 109.5 . . ?
H100 C69 H101 109.5 . . ?
C68 C69 H102 109.5 . . ?
H100 C69 H102 109.5 . . ?
H101 C69 H102 109.5 . . ?
C71 C70 H103 109.5 . . ?
C71 C70 H104 109.5 . . ?
H103 C70 H104 109.5 . . ?
C71 C70 H105 109.5 . . ?
H103 C70 H105 109.5 . . ?
H104 C70 H105 109.5 . . ?
C70 C71 C72 114(2) . . ?
C70 C71 H106 108.7 . . ?
C72 C71 H106 108.7 . . ?
C70 C71 H107 108.7 . . ?
C72 C71 H107 108.7 . . ?
H106 C71 H107 107.6 . . ?
C73 C72 C71 116(2) . . ?
C73 C72 H108 108.4 . . ?
C71 C72 H108 108.4 . . ?
C73 C72 H109 108.4 . . ?
C71 C72 H109 108.4 . . ?
H108 C72 H109 107.4 . . ?
C72 C73 C74 113.5(15) . . ?
C72 C73 H110 108.9 . . ?
C74 C73 H110 108.9 . . ?
C72 C73 H111 108.9 . . ?
C74 C73 H111 108.9 . . ?
H110 C73 H111 107.7 . . ?
C75 C74 C73 117.6(17) . . ?
C75 C74 H112 107.9 . . ?
C73 C74 H112 107.9 . . ?
C75 C74 H113 107.9 . . ?
C73 C74 H113 107.9 . . ?
H112 C74 H113 107.2 . . ?
C74 C75 C76 114.3(16) . . ?
C74 C75 H114 108.7 . . ?
C76 C75 H114 108.7 . . ?
C74 C75 H115 108.7 . . ?
C76 C75 H115 108.7 . . ?
H114 C75 H115 107.6 . . ?
C75 C76 H116 109.5 . . ?
C75 C76 H117 109.5 . . ?
H116 C76 H117 109.5 . . ?
C75 C76 H118 109.5 . . ?
H116 C76 H118 109.5 . . ?
H117 C76 H118 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
C33 C1 C6 C11 -92.7(3) . . . . ?
C33 C1 C6 C7 84.9(3) . . . . ?
C11 C6 C7 O1 -176.6(2) . . . . ?
C1 C6 C7 O1 5.7(4) . . . . ?
C11 C6 C7 C8 0.3(4) . . . . ?
C1 C6 C7 C8 -177.4(3) . . . . ?
O1 C7 C8 C9 177.3(3) . . . . ?
C6 C7 C8 C9 0.7(4) . . . . ?
C7 C8 C9 C10 -2.2(4) . . . . ?
C7 C8 C9 C2 175.9(3) . . . . ?
C12 C2 C9 C8 -88.1(3) . . . . ?
C12 C2 C9 C10 90.0(3) . . . . ?
C8 C9 C10 O2 -178.8(2) . . . . ?
C2 C9 C10 O2 3.1(4) . . . . ?
C8 C9 C10 C11 2.7(4) . . . . ?
C2 C9 C10 C11 -175.4(2) . . . . ?
C7 C6 C11 C10 0.3(4) . . . . ?
C1 C6 C11 C10 178.0(2) . . . . ?
O2 C10 C11 C6 179.8(2) . . . . ?
C9 C10 C11 C6 -1.8(4) . . . . ?
C9 C2 C12 C17 -87.4(3) . . . . ?
C9 C2 C12 C13 88.7(3) . . . . ?
C17 C12 C13 O3 178.9(2) . . . . ?
C2 C12 C13 O3 2.8(4) . . . . ?
C17 C12 C13 C14 -1.5(4) . . . . ?
C2 C12 C13 C14 -177.6(2) . . . . ?
O3 C13 C14 C15 -177.6(2) . . . . ?
C12 C13 C14 C15 2.9(4) . . . . ?
C13 C14 C15 C16 -1.1(4) . . . . ?
C13 C14 C15 C3 176.4(2) . . . . ?
C18 C3 C15 C14 -87.7(3) . . . . ?
C18 C3 C15 C16 89.7(3) . . . . ?
C14 C15 C16 O4 177.9(2) . . . . ?
C3 C15 C16 O4 0.5(4) . . . . ?
C14 C15 C16 C17 -2.0(4) . . . . ?
C3 C15 C16 C17 -179.4(2) . . . . ?
C13 C12 C17 C16 -1.6(4) . . . . ?
C2 C12 C17 C16 174.6(2) . . . . ?
O4 C16 C17 C12 -176.5(2) . . . . ?
C15 C16 C17 C12 3.4(4) . . . . ?
C15 C3 C18 C23 -88.9(3) . . . . ?
C15 C3 C18 C19 87.3(3) . . . . ?
C23 C18 C19 O5 177.7(2) . . . . ?
C3 C18 C19 O5 1.5(4) . . . . ?
C23 C18 C19 C20 -2.1(4) . . . . ?
C3 C18 C19 C20 -178.3(2) . . . . ?
O5 C19 C20 C21 -178.6(2) . . . . ?
C18 C19 C20 C21 1.2(4) . . . . ?
C19 C20 C21 C22 1.8(4) . . . . ?
C19 C20 C21 C4 179.8(2) . . . . ?
C24 C4 C21 C20 -89.0(3) . . . . ?
C24 C4 C21 C22 89.0(3) . . . . ?
C20 C21 C22 O6 178.1(2) . . . . ?
C4 C21 C22 O6 0.1(4) . . . . ?
C20 C21 C22 C23 -3.8(4) . . . . ?
C4 C21 C22 C23 178.3(2) . . . . ?
C19 C18 C23 C22 0.1(4) . . . . ?
C3 C18 C23 C22 176.4(3) . . . . ?
O6 C22 C23 C18 -179.1(3) . . . . ?
C21 C22 C23 C18 2.9(4) . . . . ?
C21 C4 C24 C29 -88.7(3) . . . . ?
C21 C4 C24 C25 89.8(3) . . . . ?
C29 C24 C25 O7 179.4(2) . . . . ?
C4 C24 C25 O7 0.8(4) . . . . ?
C29 C24 C25 C26 1.2(4) . . . . ?
C4 C24 C25 C26 -177.4(2) . . . . ?
O7 C25 C26 C27 -178.1(2) . . . . ?
C24 C25 C26 C27 0.0(4) . . . . ?
C25 C26 C27 C28 -1.0(4) . . . . ?
C25 C26 C27 C5 174.4(2) . . . . ?
C30 C5 C27 C26 -90.2(3) . . . . ?
C30 C5 C27 C28 85.2(3) . . . . ?
C26 C27 C28 O8 -178.1(2) . . . . ?
C5 C27 C28 O8 6.5(4) . . . . ?
C26 C27 C28 C29 0.8(4) . . . . ?
C5 C27 C28 C29 -174.6(3) . . . . ?
O8 C28 C29 C24 179.2(2) . . . . ?
C27 C28 C29 C24 0.4(4) . . . . ?
C25 C24 C29 C28 -1.5(4) . . . . ?
C4 C24 C29 C28 177.2(3) . . . . ?
C27 C5 C30 C35 -89.1(3) . . . . ?
C27 C5 C30 C31 89.6(3) . . . . ?
C35 C30 C31 O9 179.5(2) . . . . ?
C5 C30 C31 O9 0.7(4) . . . . ?
C35 C30 C31 C32 0.4(4) . . . . ?
C5 C30 C31 C32 -178.4(2) . . . . ?
O9 C31 C32 C33 -178.7(2) . . . . ?
C30 C31 C32 C33 0.2(4) . . . . ?
C31 C32 C33 C34 0.3(4) . . . . ?
C31 C32 C33 C1 179.8(2) . . . . ?
C6 C1 C33 C32 -87.0(3) . . . . ?
C6 C1 C33 C34 92.5(3) . . . . ?
C32 C33 C34 O10 179.4(2) . . . . ?
C1 C33 C34 O10 -0.1(4) . . . . ?
C32 C33 C34 C35 -1.5(4) . . . . ?
C1 C33 C34 C35 179.0(3) . . . . ?
C31 C30 C35 C34 -1.6(4) . . . . ?
C5 C30 C35 C34 177.2(3) . . . . ?
O10 C34 C35 C30 -178.8(2) . . . . ?
C33 C34 C35 C30 2.2(4) . . . . ?
C8 C7 O1 C36 21.0(4) . . . . ?
C6 C7 O1 C36 -162.2(3) . . . . ?
C7 O1 C36 C37 179.8(3) . . . . ?
C9 C10 O2 C38 168.4(3) . . . . ?
C11 C10 O2 C38 -13.2(4) . . . . ?
C10 O2 C38 C39 -174.9(3) . . . . ?
C14 C13 O3 C40 14.6(4) . . . . ?
C12 C13 O3 C40 -165.8(3) . . . . ?
C13 O3 C40 C41 175.6(3) . . . . ?
C15 C16 O4 C42 175.1(2) . . . . ?
C17 C16 O4 C42 -5.0(4) . . . . ?
C16 O4 C42 C43 173.9(2) . . . . ?
C20 C19 O5 C44 -5.5(4) . . . . ?
C18 C19 O5 C44 174.7(2) . . . . ?
C19 O5 C44 C45 -176.7(3) . . . . ?
C21 C22 O6 C46 -174.2(2) . . . . ?
C23 C22 O6 C46 7.7(4) . . . . ?
C22 O6 C46 C47 167.8(2) . . . . ?
C26 C25 O7 C48 -8.4(4) . . . . ?
C24 C25 O7 C48 173.5(2) . . . . ?
C25 O7 C48 C49 178.2(2) . . . . ?
C29 C28 O8 C50 4.7(4) . . . . ?
C27 C28 O8 C50 -176.5(2) . . . . ?
C28 O8 C50 C51 -179.0(2) . . . . ?
C32 C31 O9 C52 -5.2(4) . . . . ?
C30 C31 O9 C52 175.8(2) . . . . ?
C31 O9 C52 C53 177.6(2) . . . . ?
C35 C34 O10 C54 -4.4(4) . . . . ?
C33 C34 O10 C54 174.7(2) . . . . ?
C34 O10 C54 C55 -176.0(2) . . . . ?
C56 C57 C58 C59 179.0(10) . . . . ?
C57 C58 C59 C60 -178.2(8) . . . . ?
C58 C59 C60 C61 177.2(8) . . . . ?
C59 C60 C61 C62 175.9(8) . . . . ?
C63 C64 C65 C66 179.2(16) . . . . ?
C64 C65 C66 C67 -176.9(11) . . . . ?
C65 C66 C67 C68 173.5(11) . . . . ?
C66 C67 C68 C69 58.6(12) . . . . ?
C70 C71 C72 C73 -179(4) . . . . ?
C71 C72 C73 C74 175(3) . . . . ?
C72 C73 C74 C75 -171(3) . . . . ?
C73 C74 C75 C76 -64(3) . . . . ?

_refine_diff_density_max         0.782
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.069



