# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# 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 
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data_2
_database_code_depnum_ccdc_archive 'CCDC 1826373'
_audit_update_record             
;
2018-02-27 deposited with the CCDC.
2018-11-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'C3 cyclo-tris-[5]helicene'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C102 H84 O24), 8(C6 H12)'
_chemical_formula_sum            'C252 H264 O48'
_chemical_formula_weight         4060.62

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                   19.450(2)
_cell_length_b                   33.881(4)
_cell_length_c                   34.509(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.592(5)
_cell_angle_gamma                90
_cell_volume                     22104(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    125(2)
_cell_measurement_reflns_used    9745
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      18.17

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_F_000             8640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.580
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.084
_shelx_estimated_absorpt_T_min   0.953
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6854
_exptl_absorpt_correction_T_max  0.7446
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      125(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II Quasar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            723389
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_av_R_equivalents  0.1274
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         0.854
_diffrn_reflns_theta_max         19.337
_diffrn_reflns_theta_full        19.337
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measured_fraction_theta_full 0.938
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_Laue_measured_fraction_full 0.938
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_point_group_measured_fraction_full 0.938
_reflns_number_total             17552
_reflns_number_gt                15618
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
All non-hydrogen atoms were refined anisotropically. Hydrogen atoms were assigned to 
ideal positions and refined isotropically using a riding model. The crystal 
structure contains two crystallographically different macrocycles and cyclohexane 
solvent molecules. 
Several ethyl groups in the macrocycles were found to be disordered over two positions, 
and were refined using DFIX, SADI, EADP, EXYZ and SIMU constraints/restraints.
Several lattice cyclohexane molecules were also found to be disordered and were refined 
using DFIX, DANG, EADP, EXYZ, SADI and SIMU constraints/restraints. 
Additional disordered cyclohexane molecules are also present in the unit cell, but cannot 
be modelized reliably without using an unappropriate amount of constraints.
Therefore, those were treated as a diffuse contribution to the overall scattering 
without specific atom positions by SQUEEZE/PLATON. Based on the electronic density, we 
can estimate about 4 molecules of cyclohexane per macrocycle. However, this exact number 
must be taken with care.
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1  0.500  0.000  0.000       230        45 ' '
   2  0.500  0.000  0.500      1132       305 ' '
   3  0.848  0.101  0.519        18         5 ' '
   4  0.406  0.202  0.827        14         0 ' '
   5  0.907  0.201  0.823        14         0 ' '
   6  0.407  0.299  0.323        14         0 ' '
   7  0.906  0.298  0.327        14         0 ' '
   8  1.000  0.500  1.000      1132       305 ' '
   9  1.000  0.500  0.500       229        45 ' '
  10  0.348  0.399  0.019        19         5 ' '
  11  0.652  0.601  0.981        17         4 ' '
  12  0.094  0.702  0.672        14         0 ' '
  13  0.593  0.701  0.677        14         0 ' '
  14  0.594  0.798  0.172        14         0 ' '
  15  0.093  0.799  0.177        14         0 ' '
  16  0.152  0.899  0.481        18         4 ' '
platon_squeeze_void_probe_radius                  1.20
;
_vrf_PLAT602_2                   
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info
RESPONSE: This void space is filled by additional disordered cyclohexane
molecules which were treated as a diffuse contribution to the overall 
scattering without specific atom positions by SQUEEZE/PLATON. Those 
additional solvent molecules are taken into account in the compound 
formula.
;
_vrf_THETM01_2                   
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
            Calculated sin(theta_max)/wavelength =    0.4659
RESPONSE: The data were cut at 1.10 angstrom as there is no diffraction 
above and Rint becomes larger. The result is a low thetamax value 
as well as poor resolution and data/parameters ratio.
;
_vrf_PLAT029_2                   
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.938 Note     
RESPONSE: In spite of a very long data collection strategy, the completeness 
cannot go higher than 94 % for the crystal we tested, unless decreasing 
significantly the resolution. The reason 
for that is not only coming from the fact that the crystal is very weakly 
diffracting (as a consequence of the absence of any heavy atom and a large 
unit cell with several disordered groups), but also because of the anisotropic 
shape of the crystal - a thin plate - for which the diffracting power is 
strongly dependent of the orientation of the crytal so that several reflections 
at high angles were not present.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1578P)²+134.9645P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17552
_refine_ls_number_parameters     2560
_refine_ls_number_restraints     470
_refine_ls_R_factor_all          0.1603
_refine_ls_R_factor_gt           0.1449
_refine_ls_wR_factor_ref         0.3592
_refine_ls_wR_factor_gt          0.3497
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_restrained_S_all      1.146
_refine_ls_shift/su_max          0.003
_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
O7 O 0.2016(4) 0.4235(2) 0.3695(2) 0.064(2) Uani 1 1 d . . . . .
O40 O 0.1244(5) 0.4282(2) 0.2282(2) 0.066(2) Uani 1 1 d . . . . .
O39 O 0.1592(4) 0.4911(3) 0.2281(2) 0.080(3) Uani 1 1 d . . . . .
O8 O 0.2024(4) 0.4626(3) 0.4219(2) 0.085(2) Uani 1 1 d . U . . .
O42 O 0.7219(5) 0.4426(3) 0.4546(3) 0.096(3) Uani 1 1 d . . . . .
O47 O 0.1866(5) 0.3195(3) 0.4564(3) 0.100(3) Uani 1 1 d . . . . .
C53 C 0.1227(6) 0.1706(3) 0.4123(4) 0.047(3) Uani 1 1 d . . . . .
C28 C -0.0318(6) 0.3517(3) 0.4018(3) 0.038(3) Uani 1 1 d . . . . .
O48 O 0.2271(5) 0.3038(4) 0.5187(3) 0.128(4) Uani 1 1 d . U . . .
C27 C -0.0645(5) 0.3842(3) 0.3813(3) 0.039(3) Uani 1 1 d . . . . .
H27 H -0.1146 0.3853 0.3735 0.047 Uiso 1 1 calc R U . . .
C160 C 0.2731(6) 0.4168(3) 0.2901(3) 0.045(3) Uani 1 1 d . . . . .
H160 H 0.2289 0.4249 0.2947 0.054 Uiso 1 1 calc R U . . .
C49 C 0.1251(7) 0.1634(3) 0.4502(4) 0.060(3) Uani 1 1 d . . . . .
C20 C 0.1711(7) 0.4433(4) 0.3896(4) 0.069(3) Uani 1 1 d . U . . .
C156 C 0.1709(8) 0.4562(5) 0.2261(3) 0.066(4) Uani 1 1 d . . . . .
C158 C 0.0524(7) 0.4497(4) 0.2739(4) 0.091(4) Uani 1 1 d . . . . .
H58Y H 0.0048 0.4589 0.2742 0.137 Uiso 1 1 calc R U . . .
H15B H 0.0625 0.4252 0.2895 0.137 Uiso 1 1 calc R U . . .
H58Z H 0.0871 0.4699 0.2857 0.137 Uiso 1 1 calc R U . . .
C164 C 0.3911(6) 0.3922(3) 0.3149(3) 0.042(3) Uani 1 1 d . . . . .
C157 C 0.0566(9) 0.4418(4) 0.2312(4) 0.091(5) Uani 1 1 d . . . . .
H57Y H 0.0206 0.4219 0.2193 0.109 Uiso 1 1 calc R U . . .
H57Z H 0.0453 0.4665 0.2156 0.109 Uiso 1 1 calc R U . . .
C31 C -0.0443(5) 0.2825(3) 0.4264(3) 0.041(3) Uani 1 1 d . . . . .
H31 H -0.0049 0.2744 0.4165 0.049 Uiso 1 1 calc R U . . .
C162 C 0.3266(7) 0.4041(3) 0.3211(3) 0.046(3) Uani 1 1 d . . . . .
H162 H 0.3190 0.4034 0.3473 0.056 Uiso 1 1 calc R U . . .
C163 C 0.3992(6) 0.3889(3) 0.2772(4) 0.049(3) Uani 1 1 d . . . . .
H163 H 0.4417 0.3777 0.2730 0.059 Uiso 1 1 calc R U . . .
O2 O -0.3757(5) 0.4924(4) 0.2638(4) 0.152(4) Uani 1 1 d D U . . .
C235 C 0.1190(11) 0.2900(4) 0.3486(5) 0.114(7) Uani 1 1 d . . . . .
H23A H 0.1403 0.3075 0.3712 0.136 Uiso 1 1 calc R U . . .
H23B H 0.0889 0.2704 0.3583 0.136 Uiso 1 1 calc R U . . .
O29 O 0.1484(6) 0.0756(3) 0.2400(4) 0.138(4) Uani 1 1 d D U . . .
O3 O -0.2980(8) 0.5407(4) 0.3484(5) 0.165(6) Uani 1 1 d . . . . .
C33 C -0.0732(6) 0.2560(4) 0.4498(3) 0.048(3) Uani 1 1 d . . . . .
O1 O -0.3904(6) 0.4499(5) 0.3017(4) 0.179(6) Uani 1 1 d . U . . .
C232 C 0.1800(11) 0.3211(5) 0.2874(5) 0.118(6) Uani 1 1 d . . . . .
H23C H 0.1588 0.3029 0.2654 0.141 Uiso 1 1 calc R U . . .
H23D H 0.2109 0.3396 0.2773 0.141 Uiso 1 1 calc R U . . .
C233 C 0.2221(9) 0.2989(6) 0.3188(6) 0.133(7) Uani 1 1 d . . . . .
H23E H 0.2465 0.3168 0.3404 0.160 Uiso 1 1 calc R U . . .
H23F H 0.2584 0.2841 0.3090 0.160 Uiso 1 1 calc R U . . .
O30 O 0.1120(8) 0.1093(4) 0.2837(4) 0.168(5) Uani 1 1 d D . . . .
C236 C 0.0754(7) 0.3132(6) 0.3168(5) 0.115(6) Uani 1 1 d . . . . .
H23G H 0.0401 0.3282 0.3273 0.139 Uiso 1 1 calc R U . . .
H23H H 0.0496 0.2954 0.2956 0.139 Uiso 1 1 calc R U . . .
C191 C 0.1522(13) 0.2987(7) 0.5222(5) 0.172(8) Uani 1 1 d D U . . .
H19A H 0.1476 0.3006 0.5501 0.207 Uiso 1 1 calc R U . . .
H19B H 0.1193 0.3174 0.5052 0.207 Uiso 1 1 calc R U . . .
C173 C 0.7940(9) 0.4521(5) 0.4553(7) 0.149(8) Uani 1 1 d D . . . .
H17A H 0.8140 0.4700 0.4778 0.178 Uiso 1 1 calc R U . . .
H17B H 0.8233 0.4279 0.4579 0.178 Uiso 1 1 calc R U . . .
C231 C 0.1233(10) 0.3435(5) 0.2982(5) 0.134(6) Uani 1 1 d . . . . .
H23I H 0.0940 0.3566 0.2743 0.161 Uiso 1 1 calc R U . . .
H23J H 0.1434 0.3640 0.3180 0.161 Uiso 1 1 calc R U . . .
C234 C 0.1743(11) 0.2696(5) 0.3354(6) 0.151(8) Uani 1 1 d . . . . .
H23K H 0.1530 0.2505 0.3142 0.181 Uiso 1 1 calc R U . . .
H23L H 0.2037 0.2547 0.3579 0.181 Uiso 1 1 calc R U . . .
O4 O -0.2671(10) 0.5600(4) 0.2987(5) 0.205(7) Uani 1 1 d D U . . .
C75 C -0.5124(8) 0.1899(5) 0.1151(4) 0.112(5) Uani 1 1 d . U . . .
H75A H -0.5215 0.1611 0.1135 0.135 Uiso 1 1 calc R U . . .
H75B H -0.5530 0.2030 0.1224 0.135 Uiso 1 1 calc R U . . .
C118 C 0.1597(8) 0.0988(5) 0.2622(5) 0.108(5) Uani 1 1 d D U . . .
C192 C 0.1437(9) 0.2587(6) 0.5071(6) 0.161(9) Uani 1 1 d D U . . .
H19C H 0.0959 0.2493 0.5069 0.241 Uiso 1 1 calc R U . . .
H19D H 0.1507 0.2582 0.4799 0.241 Uiso 1 1 calc R U . . .
H19E H 0.1786 0.2415 0.5242 0.241 Uiso 1 1 calc R U . . .
C21 C 0.2812(7) 0.4534(5) 0.4365(4) 0.116(4) Uani 1 1 d D U . . .
H21A H 0.2894 0.4256 0.4302 0.139 Uiso 1 1 calc R U . . .
H21B H 0.3080 0.4702 0.4218 0.139 Uiso 1 1 calc R U . . .
C22 C 0.3084(10) 0.4598(8) 0.4792(5) 0.204(8) Uani 1 1 d D U . . .
H22A H 0.3590 0.4534 0.4866 0.306 Uiso 1 1 calc R U . . .
H22B H 0.3016 0.4875 0.4856 0.306 Uiso 1 1 calc R U . . .
H22C H 0.2830 0.4427 0.4941 0.306 Uiso 1 1 calc R U . . .
C188 C 0.1685(15) 0.4157(9) 0.5480(9) 0.237(13) Uani 1 1 d . U . . .
H18A H 0.1447 0.4260 0.5680 0.356 Uiso 1 1 calc R U . . .
H18B H 0.1745 0.4369 0.5298 0.356 Uiso 1 1 calc R U . . .
H18C H 0.1398 0.3945 0.5328 0.356 Uiso 1 1 calc R U . . .
C187 C 0.2366(14) 0.4002(6) 0.5676(6) 0.170(8) Uani 1 1 d . U . . .
H18D H 0.2317 0.3785 0.5860 0.204 Uiso 1 1 calc R U . . .
H18E H 0.2667 0.4212 0.5830 0.204 Uiso 1 1 calc R U . . .
C109 C 0.6183(15) 0.0349(7) 0.2842(9) 0.224(13) Uani 1 1 d . . . . .
H10A H 0.6369 0.0167 0.3066 0.269 Uiso 1 1 calc R U . . .
H10B H 0.5847 0.0200 0.2633 0.269 Uiso 1 1 calc R U . . .
C2 C -0.4513(8) 0.4991(6) 0.2553(8) 0.185(8) Uani 1 1 d D U . . .
H2A H -0.4633 0.5264 0.2457 0.221 Uiso 1 1 calc R U . . .
H2B H -0.4701 0.4943 0.2792 0.221 Uiso 1 1 calc R U . . .
C110 C 0.6774(14) 0.0492(11) 0.2678(9) 0.29(2) Uani 1 1 d . . . . .
H11A H 0.7011 0.0266 0.2587 0.432 Uiso 1 1 calc R U . . .
H11B H 0.6590 0.0668 0.2452 0.432 Uiso 1 1 calc R U . . .
H11C H 0.7113 0.0635 0.2885 0.432 Uiso 1 1 calc R U . . .
C7 C -0.2901(14) 0.6022(5) 0.3031(8) 0.221(10) Uani 1 1 d D U . . .
H7A H -0.3043 0.6056 0.3286 0.265 Uiso 1 1 calc R U . . .
H7B H -0.2510 0.6207 0.3025 0.265 Uiso 1 1 calc R U . . .
O16 O 0.1978(4) 0.1203(3) 0.3989(2) 0.077(2) Uani 1 1 d . . . . .
O15 O 0.2150(4) 0.1802(3) 0.3777(3) 0.081(3) Uani 1 1 d . . . . .
O41 O 0.7337(4) 0.3843(3) 0.4254(3) 0.119(4) Uani 1 1 d . . . . .
C38 C -0.3587(7) 0.2949(4) 0.4888(4) 0.083(4) Uani 1 1 d . . . . .
H38A H -0.4037 0.2990 0.4964 0.124 Uiso 1 1 calc R U . . .
H38B H -0.3227 0.3124 0.5045 0.124 Uiso 1 1 calc R U . . .
H38C H -0.3648 0.3007 0.4604 0.124 Uiso 1 1 calc R U . . .
C54 C 0.1821(7) 0.1583(5) 0.3955(4) 0.068(4) Uani 1 1 d . . . . .
C56 C 0.3187(8) 0.1067(5) 0.4019(5) 0.126(6) Uani 1 1 d . . . . .
H56A H 0.3522 0.0961 0.3873 0.189 Uiso 1 1 calc R U . . .
H56B H 0.3305 0.1342 0.4091 0.189 Uiso 1 1 calc R U . . .
H56C H 0.3215 0.0911 0.4262 0.189 Uiso 1 1 calc R U . . .
C37 C -0.3357(9) 0.2527(5) 0.4967(5) 0.112(5) Uani 1 1 d . . . . .
H37A H -0.3300 0.2466 0.5253 0.134 Uiso 1 1 calc R U . . .
H37B H -0.3722 0.2348 0.4811 0.134 Uiso 1 1 calc R U . . .
C55 C 0.2505(9) 0.1046(4) 0.3780(5) 0.107(5) Uani 1 1 d . . . . .
H55A H 0.2390 0.0767 0.3704 0.128 Uiso 1 1 calc R U . . .
H55B H 0.2481 0.1199 0.3533 0.128 Uiso 1 1 calc R U . . .
C216 C 0.5828(11) 0.5139(7) 0.4151(9) 0.187(9) Uani 1 1 d . U . . .
H16Y H 0.6194 0.5325 0.4292 0.225 Uiso 1 1 calc R U . . .
H16Z H 0.6078 0.4912 0.4064 0.225 Uiso 1 1 calc R U . . .
C211 C 0.5419(14) 0.4982(8) 0.4455(9) 0.208(9) Uani 1 1 d . U . . .
H21E H 0.5654 0.4740 0.4580 0.250 Uiso 1 1 calc R U . . .
H21F H 0.5451 0.5182 0.4669 0.250 Uiso 1 1 calc R U . . .
C212 C 0.4716(11) 0.4899(8) 0.4297(9) 0.199(9) Uani 1 1 d . U . . .
H21G H 0.4461 0.4967 0.4505 0.239 Uiso 1 1 calc R U . . .
H21H H 0.4680 0.4609 0.4262 0.239 Uiso 1 1 calc R U . . .
C124 C -0.0158(10) 0.1406(7) 0.1615(6) 0.188(9) Uani 1 1 d D U . . .
H12A H -0.0657 0.1452 0.1488 0.282 Uiso 1 1 calc R U . . .
H12B H 0.0117 0.1395 0.1411 0.282 Uiso 1 1 calc R U . . .
H12C H -0.0110 0.1156 0.1761 0.282 Uiso 1 1 calc R U . . .
C213 C 0.4329(13) 0.5067(10) 0.3940(9) 0.221(10) Uani 1 1 d . U . . .
H21I H 0.4066 0.5295 0.4012 0.265 Uiso 1 1 calc R U . . .
H21J H 0.3973 0.4870 0.3810 0.265 Uiso 1 1 calc R U . . .
C214 C 0.4717(14) 0.5207(10) 0.3632(9) 0.255(11) Uani 1 1 d D U . . .
H21K H 0.4727 0.4989 0.3442 0.306 Uiso 1 1 calc R U . . .
H21L H 0.4450 0.5429 0.3480 0.306 Uiso 1 1 calc R U . . .
C8 C -0.3489(14) 0.6094(7) 0.2701(8) 0.232(12) Uani 1 1 d D U . . .
H8A H -0.3657 0.6365 0.2716 0.349 Uiso 1 1 calc R U . . .
H8B H -0.3341 0.6059 0.2451 0.349 Uiso 1 1 calc R U . . .
H8C H -0.3871 0.5909 0.2711 0.349 Uiso 1 1 calc R U . . .
O38 O 0.1460(9) 0.4637(4) 0.1451(3) 0.121(4) Uani 1 1 d . . . . .
C153 C 0.0986(12) 0.4896(6) 0.1180(6) 0.148(8) Uani 1 1 d D . . . .
H15C H 0.1113 0.4912 0.0919 0.177 Uiso 1 1 calc R U . . .
H15D H 0.0987 0.5165 0.1292 0.177 Uiso 1 1 calc R U . . .
C154 C 0.0258(13) 0.4691(8) 0.1141(6) 0.237(17) Uani 1 1 d D . . . .
H15E H -0.0111 0.4843 0.0961 0.355 Uiso 1 1 calc R U . . .
H15F H 0.0276 0.4424 0.1034 0.355 Uiso 1 1 calc R U . . .
H15G H 0.0151 0.4675 0.1404 0.355 Uiso 1 1 calc R U . . .
C215 C 0.5430(12) 0.5334(8) 0.3799(8) 0.189(9) Uani 1 1 d D U . . .
H21M H 0.5415 0.5619 0.3861 0.227 Uiso 1 1 calc R U . . .
H21N H 0.5698 0.5307 0.3589 0.227 Uiso 1 1 calc R U . . .
O14 O 0.2420(7) 0.1620(4) 0.4773(3) 0.120(4) Uani 1 1 d . U . . .
O13 O 0.1823(7) 0.1150(4) 0.4969(3) 0.139(5) Uani 1 1 d . . . . .
O37 O 0.2362(7) 0.5062(3) 0.1454(3) 0.124(4) Uani 1 1 d . . . . .
C50 C 0.1835(9) 0.1437(5) 0.4781(5) 0.087(5) Uani 1 1 d . . . . .
C152 C 0.2108(14) 0.4752(5) 0.1556(5) 0.107(6) Uani 1 1 d . . . . .
C51 C 0.3211(11) 0.1515(7) 0.5014(5) 0.181(7) Uani 1 1 d D U . . .
H51A H 0.3315 0.1230 0.4998 0.217 Uiso 1 1 calc R U . . .
H51B H 0.3567 0.1671 0.4916 0.217 Uiso 1 1 calc R U . . .
C20A C 0.0767(19) 0.0583(10) 0.3255(14) 0.210(13) Uani 0.5 1 d D . P A 1
H2AA H 0.0360 0.0421 0.3277 0.315 Uiso 0.5 1 calc R U P A 1
H2AB H 0.1158 0.0411 0.3228 0.315 Uiso 0.5 1 calc R U P A 1
H2AC H 0.0915 0.0746 0.3495 0.315 Uiso 0.5 1 calc R U P A 1
C19A C 0.0569(17) 0.0837(10) 0.2906(13) 0.210(13) Uani 0.5 1 d D . P A 1
H19F H 0.0406 0.0668 0.2668 0.252 Uiso 0.5 1 calc R U P A 1
H19G H 0.0163 0.1002 0.2934 0.252 Uiso 0.5 1 calc R U P A 1
C76 C -0.5041(11) 0.2045(8) 0.0767(6) 0.221(11) Uani 1 1 d . U . . .
H76A H -0.5473 0.1992 0.0562 0.331 Uiso 1 1 calc R U . . .
H76B H -0.4955 0.2330 0.0784 0.331 Uiso 1 1 calc R U . . .
H76C H -0.4640 0.1912 0.0696 0.331 Uiso 1 1 calc R U . . .
C1 C -0.4788(11) 0.4698(7) 0.2237(8) 0.220(11) Uani 1 1 d . U . . .
H1A H -0.5305 0.4718 0.2156 0.329 Uiso 1 1 calc R U . . .
H1B H -0.4587 0.4750 0.2007 0.329 Uiso 1 1 calc R U . . .
H1C H -0.4655 0.4432 0.2339 0.329 Uiso 1 1 calc R U . . .
C174 C 0.7912(12) 0.4712(9) 0.4180(8) 0.228(15) Uani 1 1 d D . . . .
H17C H 0.8391 0.4786 0.4164 0.342 Uiso 1 1 calc R U . . .
H17D H 0.7709 0.4531 0.3961 0.342 Uiso 1 1 calc R U . . .
H17E H 0.7617 0.4949 0.4159 0.342 Uiso 1 1 calc R U . . .
O12 O -0.1759(9) 0.1826(5) 0.5490(5) 0.232(8) Uani 1 1 d D U . . .
O11 O -0.0690(9) 0.1983(6) 0.5845(4) 0.227(8) Uani 1 1 d . U . . .
C41 C -0.2001(17) 0.1547(8) 0.5771(9) 0.278(10) Uani 1 1 d D U . . .
H41A H -0.2447 0.1412 0.5642 0.334 Uiso 1 1 calc R U . . .
H41B H -0.1634 0.1349 0.5885 0.334 Uiso 1 1 calc R U . . .
C40 C -0.1181(16) 0.1972(9) 0.5521(8) 0.218(9) Uani 1 1 d D U . . .
C42 C -0.2100(19) 0.1829(9) 0.6062(9) 0.309(15) Uani 1 1 d D U . . .
H42A H -0.2263 0.1692 0.6275 0.464 Uiso 1 1 calc R U . . .
H42B H -0.1651 0.1962 0.6176 0.464 Uiso 1 1 calc R U . . .
H42C H -0.2454 0.2024 0.5936 0.464 Uiso 1 1 calc R U . . .
C52 C 0.3182(18) 0.1629(12) 0.5409(7) 0.337(17) Uani 1 1 d D U . . .
H52A H 0.3642 0.1580 0.5592 0.506 Uiso 1 1 calc R U . . .
H52B H 0.3067 0.1910 0.5412 0.506 Uiso 1 1 calc R U . . .
H52C H 0.2817 0.1474 0.5493 0.506 Uiso 1 1 calc R U . . .
C20B C 0.1274(19) 0.0050(9) 0.2378(16) 0.210(13) Uani 0.5 1 d D . P B 2
H2BD H 0.0974 -0.0155 0.2453 0.315 Uiso 0.5 1 calc R U P B 2
H2BE H 0.1220 0.0047 0.2089 0.315 Uiso 0.5 1 calc R U P B 2
H2BF H 0.1770 -0.0001 0.2511 0.315 Uiso 0.5 1 calc R U P B 2
C19B C 0.1068(19) 0.0428(7) 0.2498(16) 0.210(13) Uani 0.5 1 d D . P B 2
H19H H 0.1113 0.0425 0.2790 0.252 Uiso 0.5 1 calc R U P B 2
H19I H 0.0564 0.0473 0.2368 0.252 Uiso 0.5 1 calc R U P B 2
C04B C 0.7715(16) 0.1668(11) 0.4279(13) 0.169(12) Uani 0.5 1 d D . P C 2
H04A H 0.8098 0.1530 0.4465 0.253 Uiso 0.5 1 calc R U P C 2
H04B H 0.7915 0.1878 0.4144 0.253 Uiso 0.5 1 calc R U P C 2
H04C H 0.7390 0.1782 0.4426 0.253 Uiso 0.5 1 calc R U P C 2
C03A C 0.7188(12) 0.0868(15) 0.3981(14) 0.181(10) Uani 0.5 1 d D U P D 1
H03A H 0.7425 0.0879 0.3757 0.217 Uiso 0.5 1 calc R U P D 1
H03B H 0.7281 0.0604 0.4107 0.217 Uiso 0.5 1 calc R U P D 1
C04A C 0.7524(16) 0.1209(12) 0.4310(14) 0.169(12) Uani 0.5 1 d . U P D 1
H04D H 0.8034 0.1166 0.4406 0.253 Uiso 0.5 1 calc R U P D 1
H04E H 0.7441 0.1470 0.4185 0.253 Uiso 0.5 1 calc R U P D 1
H04F H 0.7297 0.1196 0.4535 0.253 Uiso 0.5 1 calc R U P D 1
C43A C 0.5625(19) 0.4245(8) 0.0724(10) 0.235(11) Uani 0.3 1 d D U P E 1
H43A H 0.5464 0.4205 0.0432 0.282 Uiso 0.3 1 calc R U P E 1
H43B H 0.6101 0.4126 0.0811 0.282 Uiso 0.3 1 calc R U P E 1
C03B C 0.7306(18) 0.1369(13) 0.3962(10) 0.181(10) Uani 0.5 1 d D . P C 2
H03C H 0.7660 0.1250 0.3833 0.217 Uiso 0.5 1 calc R U P C 2
H03D H 0.7139 0.1154 0.4112 0.217 Uiso 0.5 1 calc R U P C 2
C43B C 0.5625(19) 0.4245(8) 0.0724(10) 0.235(11) Uani 0.7 1 d D . P E 2
H43C H 0.5974 0.4064 0.0651 0.282 Uiso 0.7 1 calc R U P E 2
H43D H 0.5875 0.4465 0.0888 0.282 Uiso 0.7 1 calc R U P E 2
C223 C 0.299(4) 0.514(2) 0.0496(16) 0.56(3) Uani 1 1 d D U . . .
H42D H 0.3107 0.5111 0.0790 0.677 Uiso 1 1 calc R U . F 1
H42E H 0.3185 0.5393 0.0431 0.677 Uiso 1 1 calc R U . F 1
C224 C 0.336(4) 0.4802(18) 0.0321(15) 0.56(3) Uani 1 1 d D U . G 1
H42F H 0.3856 0.4761 0.0475 0.667 Uiso 1 1 calc R U . G 1
H42G H 0.3100 0.4550 0.0305 0.667 Uiso 1 1 calc R U . G 1
C225 C 0.334(3) 0.497(2) -0.0091(16) 0.57(3) Uani 1 1 d D U . . .
H42H H 0.3644 0.4827 -0.0232 0.688 Uiso 1 1 calc R U . G 1
H42I H 0.3461 0.5257 -0.0078 0.688 Uiso 1 1 calc R U . G 1
C228 C 0.219(4) 0.514(2) 0.0339(18) 0.53(3) Uani 1 1 d D U . . .
H22J H 0.1976 0.5366 0.0450 0.636 Uiso 1 1 calc R U . . .
H22K H 0.1979 0.4893 0.0417 0.636 Uiso 1 1 calc R U . . .
C226 C 0.254(4) 0.491(3) -0.0284(17) 0.62(3) Uani 1 1 d D U . . .
H22L H 0.2429 0.4627 -0.0245 0.743 Uiso 1 1 calc R U . . .
H22M H 0.2464 0.4952 -0.0574 0.743 Uiso 1 1 calc R U . . .
C227 C 0.203(4) 0.517(2) -0.0119(19) 0.59(3) Uani 1 1 d D U . . .
H22N H 0.2081 0.5449 -0.0197 0.711 Uiso 1 1 calc R U . . .
H22O H 0.1536 0.5088 -0.0236 0.711 Uiso 1 1 calc R U . . .
C44A C 0.568(6) 0.4692(14) 0.081(3) 0.26(3) Uani 0.3 1 d D U P E 1
H44A H 0.6015 0.4811 0.0669 0.392 Uiso 0.3 1 calc R U P E 1
H44B H 0.5216 0.4815 0.0718 0.392 Uiso 0.3 1 calc R U P E 1
H44C H 0.5854 0.4735 0.1098 0.392 Uiso 0.3 1 calc R U P E 1
C44B C 0.505(3) 0.4400(16) 0.0340(14) 0.31(2) Uani 0.7 1 d D U P E 2
H44G H 0.4552 0.4322 0.0341 0.467 Uiso 0.7 1 d . U P H 2
H44H H 0.5037 0.4699 0.0317 0.467 Uiso 0.7 1 d . U P I 2
H44I H 0.5132 0.4304 0.0081 0.467 Uiso 0.7 1 d . U P J 2
O6 O 0.1552(5) 0.5124(2) 0.3512(2) 0.070(2) Uani 1 1 d . . . . .
O18 O -0.4333(5) 0.1452(2) 0.2159(2) 0.073(2) Uani 1 1 d . . . . .
C59 C 0.0055(6) 0.2005(3) 0.4007(3) 0.038(3) Uani 1 1 d . . . . .
O33 O 0.6429(5) 0.3123(3) 0.1902(3) 0.086(3) Uani 1 1 d . . . . .
O5 O 0.1005(4) 0.5502(2) 0.3890(2) 0.074(2) Uani 1 1 d . . . . .
O17 O -0.4229(4) 0.1932(3) 0.2615(3) 0.079(3) Uani 1 1 d . . . . .
C13 C -0.0559(6) 0.4527(3) 0.3548(3) 0.042(3) Uani 1 1 d . U . . .
O22 O -0.0334(5) 0.2362(3) 0.0887(3) 0.094(3) Uani 1 1 d . . . . .
C131 C 0.3988(6) 0.2788(3) 0.2306(3) 0.037(3) Uani 1 1 d . . . . .
C61 C -0.0585(6) 0.2089(3) 0.3743(3) 0.039(3) Uani 1 1 d . . . . .
H61 H -0.0965 0.2178 0.3850 0.047 Uiso 1 1 calc R U . . .
O24 O 0.0584(6) 0.2914(3) 0.1601(3) 0.099(3) Uani 1 1 d . . . . .
C181 C 0.4984(7) 0.3705(3) 0.4611(3) 0.053(3) Uani 1 1 d . U . . .
O34 O 0.5934(4) 0.3212(2) 0.1253(3) 0.082(2) Uani 1 1 d . . . . .
O44 O 0.7339(5) 0.3898(2) 0.5205(3) 0.093(3) Uani 1 1 d . . . . .
C69 C -0.3359(6) 0.1887(3) 0.2225(3) 0.046(3) Uani 1 1 d . . . . .
C81 C -0.1711(6) 0.2469(3) 0.1821(3) 0.047(3) Uani 1 1 d . . . . .
C62 C -0.0701(5) 0.2052(3) 0.3341(3) 0.036(3) Uani 1 1 d . . . . .
C26 C 0.0409(6) 0.3481(3) 0.4103(3) 0.041(3) Uani 1 1 d . . . . .
H26 H 0.0632 0.3247 0.4220 0.049 Uiso 1 1 calc R U . . .
C102 C -0.2407(6) 0.4294(3) 0.2941(3) 0.044(3) Uani 1 1 d . . . . .
C99 C -0.1337(5) 0.3942(3) 0.2938(3) 0.041(3) Uani 1 1 d . . . . .
H99 H -0.0838 0.3919 0.3028 0.049 Uiso 1 1 calc R U . . .
C67 C -0.2141(6) 0.2175(3) 0.2387(3) 0.044(3) Uani 1 1 d . . . . .
O20 O -0.4464(5) 0.1983(3) 0.1457(2) 0.090(3) Uani 1 1 d . U . . .
C23 C 0.0495(6) 0.4137(4) 0.3832(3) 0.042(3) Uani 1 1 d . . . . .
C198 C 0.4037(7) 0.2590(3) 0.4056(3) 0.050(3) Uani 1 1 d . . . . .
C204 C 0.5135(8) 0.1681(3) 0.3583(3) 0.052(3) Uani 1 1 d . . . . .
C11 C -0.1283(6) 0.4568(3) 0.3330(3) 0.046(3) Uani 1 1 d . . . . .
C199 C 0.4441(6) 0.2311(3) 0.3863(3) 0.049(3) Uani 1 1 d . . . . .
O10 O -0.2698(6) 0.2463(3) 0.4856(3) 0.100(3) Uani 1 1 d . . . . .
C133 C 0.4613(6) 0.2619(3) 0.2240(3) 0.043(3) Uani 1 1 d . . . . .
H133 H 0.4726 0.2354 0.2317 0.052 Uiso 1 1 calc R U . . .
C29 C -0.0716(5) 0.3200(3) 0.4174(3) 0.037(3) Uani 1 1 d . . . . .
C137 C 0.5268(7) 0.3439(4) 0.1708(4) 0.056(3) Uani 1 1 d . . . . .
C4 C -0.2766(6) 0.4648(4) 0.3010(3) 0.047(3) Uani 1 1 d . U . . .
C57 C 0.0620(6) 0.1873(3) 0.3849(3) 0.046(3) Uani 1 1 d . . . . .
C170 C 0.5723(6) 0.3886(3) 0.4147(4) 0.050(3) Uani 1 1 d . U . . .
C64 C -0.2006(7) 0.1929(3) 0.3175(3) 0.054(3) Uani 1 1 d . . . . .
H64 H -0.1973 0.1855 0.3444 0.064 Uiso 1 1 calc R U . . .
C161 C 0.3470(8) 0.4013(3) 0.2441(3) 0.055(3) Uani 1 1 d . . . . .
C77 C -0.2775(6) 0.2039(3) 0.1692(3) 0.052(3) Uani 1 1 d . U . . .
C200 C 0.5170(7) 0.2263(3) 0.3994(3) 0.059(3) Uani 1 1 d . . . . .
H200 H 0.5436 0.2449 0.4174 0.071 Uiso 1 1 calc R U . . .
C183 C 0.4393(6) 0.3510(3) 0.4705(3) 0.054(3) Uani 1 1 d . U . . .
C125 C 0.2412(6) 0.2001(3) 0.2540(3) 0.045(3) Uani 1 1 d . . . . .
C60 C -0.0097(6) 0.1961(3) 0.3182(3) 0.042(3) Uani 1 1 d . . . . .
H60 H -0.0141 0.1965 0.2902 0.050 Uiso 1 1 calc R U . . .
C24 C 0.0806(6) 0.3787(4) 0.4015(3) 0.047(3) Uani 1 1 d . . . . .
H24 H 0.1306 0.3762 0.4079 0.057 Uiso 1 1 calc R U . . .
C66 C -0.2635(6) 0.1892(3) 0.2905(4) 0.052(3) Uani 1 1 d . . . . .
H66 H -0.3032 0.1793 0.2990 0.062 Uiso 1 1 calc R U . . .
C93 C -0.1333(6) 0.2817(3) 0.2020(3) 0.046(3) Uani 1 1 d . . . . .
C47 C 0.0105(6) 0.1997(3) 0.4437(3) 0.046(3) Uani 1 1 d . . . . .
C136 C 0.4898(7) 0.3220(4) 0.1945(3) 0.049(3) Uani 1 1 d . . . . .
C116 C 0.2846(7) 0.1230(4) 0.2794(3) 0.056(3) Uani 1 1 d . . . . .
C9 C -0.1605(7) 0.4945(4) 0.3331(3) 0.055(3) Uani 1 1 d . . . . .
C132 C 0.3856(6) 0.3177(4) 0.2210(3) 0.050(3) Uani 1 1 d . . . . .
H132 H 0.3440 0.3294 0.2258 0.061 Uiso 1 1 calc R U . . .
C101 C -0.1682(6) 0.4253(3) 0.3086(3) 0.044(3) Uani 1 1 d . . . . .
C95 C -0.1611(6) 0.3042(3) 0.2291(3) 0.048(3) Uani 1 1 d . . . . .
H95 H -0.2026 0.2951 0.2364 0.057 Uiso 1 1 calc R U . . .
C129 C 0.3636(5) 0.2209(3) 0.2654(3) 0.041(3) Uani 1 1 d . . . . .
H129 H 0.4122 0.2163 0.2773 0.049 Uiso 1 1 calc R U . . .
C91 C -0.0759(7) 0.2966(3) 0.1904(3) 0.053(3) Uani 1 1 d . . . . .
C165 C 0.4519(6) 0.3868(3) 0.3487(3) 0.038(3) Uani 1 1 d . . . . .
C203 C 0.4440(7) 0.1752(3) 0.3417(3) 0.044(3) Uani 1 1 d . . . . .
C98 C -0.2438(6) 0.3695(3) 0.2556(3) 0.053(3) Uani 1 1 d . . . . .
H98 H -0.2702 0.3500 0.2385 0.064 Uiso 1 1 calc R U . . .
C159 C 0.2849(7) 0.4175(3) 0.2514(4) 0.055(3) Uani 1 1 d . U . . .
C195 C 0.4024(7) 0.3177(3) 0.4476(3) 0.045(3) Uani 1 1 d . . . . .
C168 C 0.5775(7) 0.3966(3) 0.3752(5) 0.069(4) Uani 1 1 d . . . . .
H168 H 0.6226 0.4024 0.3705 0.083 Uiso 1 1 calc R U . . .
C167 C 0.4479(6) 0.3760(3) 0.3870(4) 0.046(3) Uani 1 1 d . . . . .
H167 H 0.4034 0.3680 0.3912 0.055 Uiso 1 1 calc R U . . .
C96 C -0.1303(6) 0.3387(3) 0.2453(3) 0.042(3) Uani 1 1 d . . . . .
C166 C 0.5192(8) 0.3963(3) 0.3430(4) 0.067(3) Uani 1 1 d . . . . .
H166 H 0.5248 0.4024 0.3171 0.080 Uiso 1 1 calc R U . . .
C25 C -0.0243(6) 0.4158(3) 0.3716(3) 0.037(3) Uani 1 1 d . U . . .
C127 C 0.3139(6) 0.1928(3) 0.2717(3) 0.041(3) Uani 1 1 d . . . . .
C65 C -0.1481(5) 0.2205(3) 0.2673(3) 0.038(3) Uani 1 1 d . . . . .
H65 H -0.1088 0.2315 0.2592 0.046 Uiso 1 1 calc R U . . .
C14 C -0.0146(7) 0.4875(4) 0.3610(3) 0.051(3) Uani 1 1 d . U . . .
C113 C 0.4025(6) 0.1466(3) 0.3131(3) 0.038(3) Uani 1 1 d . . . . .
C115 C 0.3340(6) 0.1547(3) 0.2898(3) 0.041(3) Uani 1 1 d . . . . .
C197 C 0.4354(5) 0.2943(3) 0.4237(3) 0.045(3) Uani 1 1 d . . . . .
H197 H 0.4799 0.3023 0.4194 0.054 Uiso 1 1 calc R U . . .
C5 C -0.2357(7) 0.4961(4) 0.3176(3) 0.057(3) Uani 1 1 d . . . . .
C73 C -0.3343(6) 0.1881(3) 0.1838(4) 0.048(3) Uani 1 1 d . . . . .
C193 C 0.3361(7) 0.3053(3) 0.4538(3) 0.049(3) Uani 1 1 d . . . . .
C169 C 0.5077(6) 0.3762(3) 0.4205(4) 0.047(3) Uani 1 1 d . U . . .
C135 C 0.5058(6) 0.2830(4) 0.2067(3) 0.046(3) Uani 1 1 d . . . . .
H135 H 0.5479 0.2711 0.2029 0.055 Uiso 1 1 calc R U . . .
C15 C 0.0607(7) 0.4838(4) 0.3715(3) 0.052(3) Uani 1 1 d . . . . .
C128 C 0.2717(6) 0.2623(3) 0.2297(3) 0.050(3) Uani 1 1 d . . . . .
H128 H 0.2576 0.2868 0.2169 0.060 Uiso 1 1 calc R U . . .
C134 C 0.4313(7) 0.3413(3) 0.2040(3) 0.055(3) Uani 1 1 d . . . . .
C63 C -0.1393(5) 0.2078(3) 0.3063(3) 0.038(3) Uani 1 1 d . . . . .
C34 C -0.1303(7) 0.2676(4) 0.4641(3) 0.054(3) Uani 1 1 d . . . . .
C48 C 0.0666(7) 0.1757(3) 0.4660(3) 0.062(4) Uani 1 1 d . . . . .
O31 O 0.0825(6) 0.2062(4) 0.2507(3) 0.137(4) Uani 1 1 d D . . . .
C130 C 0.3458(6) 0.2543(3) 0.2430(3) 0.043(3) Uani 1 1 d . . . . .
C112 C 0.3820(9) 0.0762(3) 0.2973(4) 0.070(4) Uani 1 1 d . . . . .
H112 H 0.3995 0.0502 0.2957 0.084 Uiso 1 1 calc R U . . .
C155 C 0.2364(8) 0.4382(3) 0.2185(4) 0.070(4) Uani 1 1 d . U . . .
C97 C -0.1694(6) 0.3669(3) 0.2666(3) 0.047(3) Uani 1 1 d . . . . .
C19 C 0.0926(6) 0.4471(4) 0.3802(3) 0.043(3) Uani 1 1 d . . . . .
O21 O -0.1446(6) 0.2508(3) 0.0595(3) 0.127(4) Uani 1 1 d D . . . .
C43 C -0.0443(7) 0.2026(4) 0.5001(4) 0.066(3) Uani 1 1 d . . . . .
C45 C -0.0369(6) 0.2189(3) 0.4624(3) 0.049(3) Uani 1 1 d . . . . .
C87 C -0.0608(8) 0.2810(4) 0.1550(4) 0.070(4) Uani 1 1 d . . . . .
C196 C 0.3372(7) 0.2498(3) 0.4100(3) 0.056(3) Uani 1 1 d . . . . .
H196 H 0.3138 0.2273 0.3967 0.068 Uiso 1 1 calc R U . . .
O32 O 0.0840(6) 0.1630(4) 0.2062(4) 0.158(6) Uani 1 1 d . U . . .
C82 C -0.1632(6) 0.2380(3) 0.1429(4) 0.058(3) Uani 1 1 d . U . . .
C78 C -0.2690(7) 0.1993(3) 0.1296(3) 0.066(3) Uani 1 1 d . U . . .
H78 H -0.3054 0.1863 0.1107 0.080 Uiso 1 1 calc R U . . .
C217 C 0.7240(6) 0.2899(4) 0.3204(4) 0.079(4) Uani 1 1 d . . . . .
H17Z H 0.7442 0.3165 0.3272 0.095 Uiso 1 1 calc R U . . .
H17Y H 0.7578 0.2744 0.3091 0.095 Uiso 1 1 calc R U . . .
O43 O 0.6716(5) 0.4358(3) 0.5445(3) 0.099(3) Uani 1 1 d . . . . .
C141 C 0.5040(9) 0.3772(5) 0.1531(4) 0.072(4) Uani 1 1 d . . . . .
C189 C 0.3090(7) 0.3245(4) 0.4833(4) 0.059(3) Uani 1 1 d . . . . .
O19 O -0.3950(5) 0.1431(3) 0.1322(3) 0.097(3) Uani 1 1 d . . . . .
C126 C 0.2209(6) 0.2368(4) 0.2343(3) 0.054(3) Uani 1 1 d . . . . .
H126 H 0.1723 0.2431 0.2245 0.064 Uiso 1 1 calc R U . . .
C219 C 0.5996(7) 0.3147(4) 0.3084(4) 0.085(4) Uani 1 1 d . . . . .
H19Z H 0.6155 0.3422 0.3149 0.102 Uiso 1 1 calc R U . . .
H19Y H 0.5539 0.3157 0.2884 0.102 Uiso 1 1 calc R U . . .
C111 C 0.4280(7) 0.1085(4) 0.3136(3) 0.058(3) Uani 1 1 d . U . . .
C194 C 0.3039(6) 0.2720(4) 0.4329(4) 0.062(3) Uani 1 1 d . . . . .
H194 H 0.2576 0.2648 0.4348 0.075 Uiso 1 1 calc R U . . .
C201 C 0.4095(6) 0.2059(3) 0.3560(3) 0.043(3) Uani 1 1 d . . . . .
H201 H 0.3606 0.2099 0.3447 0.051 Uiso 1 1 calc R U . . .
C175 C 0.6174(8) 0.3984(3) 0.4854(5) 0.072(4) Uani 1 1 d . U . . .
C179 C 0.5518(8) 0.3870(3) 0.4926(4) 0.067(4) Uani 1 1 d . U . . .
C121 C 0.1898(6) 0.1691(4) 0.2533(3) 0.055(3) Uani 1 1 d . . . . .
C100 C -0.2784(6) 0.3997(4) 0.2691(3) 0.055(3) Uani 1 1 d . . . . .
H100 H -0.3286 0.4008 0.2616 0.065 Uiso 1 1 calc R U . . .
C79 C -0.2210(6) 0.2236(3) 0.1968(3) 0.045(3) Uani 1 1 d . U . . .
C222 C 0.7127(6) 0.2698(4) 0.3576(3) 0.074(4) Uani 1 1 d . . . . .
H22D H 0.6970 0.2423 0.3509 0.089 Uiso 1 1 calc R U . . .
H22E H 0.7584 0.2686 0.3776 0.089 Uiso 1 1 calc R U . . .
C32 C -0.1643(5) 0.3041(4) 0.4519(3) 0.051(3) Uani 1 1 d . . . . .
H32 H -0.2069 0.3107 0.4593 0.061 Uiso 1 1 calc R U . . .
C58 C 0.0528(6) 0.1870(3) 0.3428(3) 0.049(3) Uani 1 1 d . . . . .
H58 H 0.0916 0.1802 0.3318 0.058 Uiso 1 1 calc R U . . .
C74 C -0.3936(7) 0.1724(5) 0.1509(4) 0.071(4) Uani 1 1 d . . . . .
C68 C -0.2710(6) 0.1994(3) 0.2515(4) 0.051(3) Uani 1 1 d . . . . .
C149 C 0.3586(7) 0.4028(3) 0.2029(4) 0.069(4) Uani 1 1 d . . . . .
C83 C -0.1056(8) 0.2555(4) 0.1305(3) 0.066(3) Uani 1 1 d D U . . .
O23 O -0.0129(8) 0.3224(3) 0.1106(5) 0.136(5) Uani 1 1 d . . . . .
C92 C -0.0398(6) 0.3297(4) 0.2100(4) 0.061(3) Uani 1 1 d . . . . .
H92 H 0.0035 0.3381 0.2045 0.073 Uiso 1 1 calc R U . . .
C184 C 0.4177(9) 0.3616(3) 0.5061(3) 0.060(3) Uani 1 1 d . U . . .
C114 C 0.3127(9) 0.0849(4) 0.2845(3) 0.065(3) Uani 1 1 d . . . . .
H114 H 0.2805 0.0635 0.2786 0.079 Uiso 1 1 calc R U . . .
C202 C 0.5513(6) 0.1947(4) 0.3866(4) 0.066(4) Uani 1 1 d . . . . .
H202 H 0.6006 0.1911 0.3969 0.079 Uiso 1 1 calc R U . . .
C12 C -0.0487(9) 0.5250(4) 0.3573(3) 0.064(3) Uani 1 1 d . . . . .
H12 H -0.0215 0.5485 0.3630 0.077 Uiso 1 1 calc R U . . .
C30 C -0.1355(5) 0.3300(3) 0.4295(3) 0.043(3) Uani 1 1 d . . . . .
H30 H -0.1579 0.3547 0.4219 0.051 Uiso 1 1 calc R U . . .
C171 C 0.6285(6) 0.3965(3) 0.4481(5) 0.059(3) Uani 1 1 d . U . . .
C107 C 0.5012(7) 0.1022(3) 0.3293(4) 0.061(3) Uani 1 1 d . U . . .
C94 C -0.0680(7) 0.3496(3) 0.2370(3) 0.056(3) Uani 1 1 d . . . . .
H94 H -0.0434 0.3718 0.2504 0.067 Uiso 1 1 calc R U . . .
C185 C 0.3509(10) 0.3495(4) 0.5102(4) 0.068(4) Uani 1 1 d . . . . .
C80 C -0.2119(7) 0.2126(3) 0.1173(3) 0.060(3) Uani 1 1 d . U . . .
H80 H -0.2045 0.2051 0.0920 0.071 Uiso 1 1 calc R U . . .
C147 C 0.4117(6) 0.3799(4) 0.1905(3) 0.056(3) Uani 1 1 d . . . . .
C177 C 0.7981(6) 0.4019(4) 0.5481(4) 0.104(5) Uani 1 1 d . . . . .
H17F H 0.7924 0.3999 0.5758 0.124 Uiso 1 1 calc R U . . .
H17G H 0.8094 0.4296 0.5429 0.124 Uiso 1 1 calc R U . . .
C88 C -0.0026(14) 0.2994(6) 0.1413(6) 0.124(7) Uani 1 1 d . . . . .
C180 C 0.5319(8) 0.3908(3) 0.5308(4) 0.072(4) Uani 1 1 d . U . . .
H180 H 0.5663 0.3996 0.5534 0.087 Uiso 1 1 calc R U . . .
C145 C 0.4444(10) 0.3962(4) 0.1595(4) 0.084(4) Uani 1 1 d . . . . .
C46 C 0.0652(7) 0.1640(4) 0.5055(4) 0.078(4) Uani 1 1 d . . . . .
H46 H 0.1028 0.1494 0.5217 0.094 Uiso 1 1 calc R U . . .
O46 O 0.2674(8) 0.3855(4) 0.5344(3) 0.136(4) Uani 1 1 d . U . . .
C106 C 0.5472(7) 0.1317(4) 0.3504(3) 0.061(3) Uani 1 1 d . U . . .
O9 O -0.2053(6) 0.2709(4) 0.5429(3) 0.128(4) Uani 1 1 d . . . . .
C117 C 0.2110(7) 0.1327(4) 0.2630(3) 0.058(3) Uani 1 1 d D U . . .
C151 C 0.2572(9) 0.4477(3) 0.1846(3) 0.073(4) Uani 1 1 d . U . . .
C218 C 0.6545(7) 0.2931(4) 0.2904(4) 0.083(4) Uani 1 1 d . . . . .
H18Y H 0.6368 0.2663 0.2818 0.100 Uiso 1 1 calc R U . . .
H18Z H 0.6612 0.3076 0.2667 0.100 Uiso 1 1 calc R U . . .
C70 C -0.4003(6) 0.1767(4) 0.2364(4) 0.063(3) Uani 1 1 d . . . . .
C182 C 0.4677(9) 0.3826(4) 0.5348(3) 0.077(4) Uani 1 1 d . . . . .
H182 H 0.4546 0.3912 0.5582 0.092 Uiso 1 1 calc R U . . .
C39 C -0.1013(8) 0.2142(4) 0.5144(4) 0.081(4) Uani 1 1 d D . . . .
O25 O 0.6411(7) 0.0919(4) 0.3823(4) 0.164(5) Uani 1 1 d D U . . .
O27 O 0.5186(7) 0.0319(3) 0.3313(4) 0.144(5) Uani 1 1 d . . . . .
C10 C -0.1188(9) 0.5269(4) 0.3460(4) 0.075(4) Uani 1 1 d . . . . .
H10 H -0.1411 0.5517 0.3468 0.090 Uiso 1 1 calc R U . . .
O35 O 0.6119(9) 0.4074(4) 0.1450(5) 0.153(6) Uani 1 1 d . U . . .
C3 C -0.3499(8) 0.4678(5) 0.2896(5) 0.090(4) Uani 1 1 d . U . . .
C44 C 0.0075(8) 0.1748(4) 0.5191(3) 0.078(4) Uani 1 1 d . . . . .
H44 H 0.0015 0.1630 0.5430 0.093 Uiso 1 1 calc R U . . .
O45 O 0.3571(7) 0.3620(3) 0.5788(3) 0.131(4) Uani 1 1 d . . . . .
O36 O 0.5148(9) 0.4041(3) 0.0918(5) 0.150(5) Uani 1 1 d . U . . .
O26 O 0.6671(7) 0.1487(5) 0.3624(5) 0.178(7) Uani 1 1 d D . . . .
C17 C 0.2084(7) 0.5432(4) 0.3526(4) 0.081(4) Uani 1 1 d . . . . .
H17H H 0.2394 0.5451 0.3798 0.097 Uiso 1 1 calc R U . . .
H17I H 0.1854 0.5691 0.3453 0.097 Uiso 1 1 calc R U . . .
C190 C 0.2344(9) 0.3161(4) 0.4836(4) 0.074(4) Uani 1 1 d . . . . .
C172 C 0.7004(8) 0.4061(5) 0.4416(4) 0.092(5) Uani 1 1 d . . . . .
C138 C 0.5928(10) 0.3251(4) 0.1643(4) 0.080(5) Uani 1 1 d . . . . .
C89 C 0.1141(10) 0.3127(5) 0.1464(6) 0.145(7) Uani 1 1 d . . . . .
H89A H 0.0982 0.3165 0.1172 0.174 Uiso 1 1 calc R U . . .
H89B H 0.1568 0.2958 0.1513 0.174 Uiso 1 1 calc R U . . .
C72 C -0.5275(9) 0.1001(5) 0.2030(5) 0.129(6) Uani 1 1 d . . . . .
H72A H -0.5725 0.0925 0.2090 0.194 Uiso 1 1 calc R U . . .
H72B H -0.5350 0.1059 0.1745 0.194 Uiso 1 1 calc R U . . .
H72C H -0.4934 0.0785 0.2102 0.194 Uiso 1 1 calc R U . . .
C35 C -0.1469(7) 0.2438(5) 0.4961(4) 0.076(4) Uani 1 1 d . . . . .
O28 O 0.5791(8) 0.0686(4) 0.2989(4) 0.153(5) Uani 1 1 d . . . . .
C221 C 0.6591(7) 0.2900(4) 0.3760(4) 0.082(4) Uani 1 1 d . . . . .
H22F H 0.6771 0.3163 0.3860 0.099 Uiso 1 1 calc R U . . .
H22G H 0.6516 0.2743 0.3988 0.099 Uiso 1 1 calc R U . . .
C36 C -0.2086(9) 0.2562(5) 0.5105(5) 0.094(5) Uani 1 1 d . . . . .
C146 C 0.4080(11) 0.4294(5) 0.1378(4) 0.107(5) Uani 1 1 d . . . . .
H146 H 0.4277 0.4409 0.1177 0.128 Uiso 1 1 calc R U . . .
C142 C 0.5476(14) 0.3981(5) 0.1275(6) 0.115(6) Uani 1 1 d . U . . .
C220 C 0.5895(7) 0.2947(4) 0.3453(4) 0.079(4) Uani 1 1 d . . . . .
H22H H 0.5682 0.2683 0.3383 0.095 Uiso 1 1 calc R U . . .
H22I H 0.5564 0.3103 0.3570 0.095 Uiso 1 1 calc R U . . .
C176 C 0.6744(7) 0.4104(4) 0.5201(4) 0.079(4) Uani 1 1 d . . . . .
C85 C -0.0206(8) 0.2289(5) 0.0485(4) 0.109(5) Uani 1 1 d . . . . .
H85A H 0.0153 0.2078 0.0503 0.131 Uiso 1 1 calc R U . . .
H85B H -0.0649 0.2197 0.0303 0.131 Uiso 1 1 calc R U . . .
C84 C -0.0924(10) 0.2468(4) 0.0894(4) 0.099(5) Uani 1 1 d D U . . .
C122 C 0.1121(8) 0.1761(4) 0.2385(5) 0.084(4) Uani 1 1 d D . . . .
C150 C 0.3202(10) 0.4319(4) 0.1774(4) 0.087(4) Uani 1 1 d . . . . .
C90 C 0.1342(8) 0.3515(5) 0.1650(5) 0.123(6) Uani 1 1 d . . . . .
H90A H 0.1715 0.3632 0.1539 0.185 Uiso 1 1 calc R U . . .
H90B H 0.0929 0.3690 0.1597 0.185 Uiso 1 1 calc R U . . .
H90C H 0.1517 0.3482 0.1939 0.185 Uiso 1 1 calc R U . . .
C71 C -0.5007(8) 0.1345(4) 0.2255(4) 0.104(5) Uani 1 1 d . . . . .
H71A H -0.4932 0.1290 0.2544 0.125 Uiso 1 1 calc R U . . .
H71B H -0.5349 0.1565 0.2186 0.125 Uiso 1 1 calc R U . . .
C16 C 0.1081(6) 0.5193(4) 0.3716(3) 0.054(3) Uani 1 1 d . . . . .
C186 C 0.3257(9) 0.3662(4) 0.5434(5) 0.078(4) Uani 1 1 d . . . . .
C148 C 0.3483(11) 0.4449(4) 0.1439(4) 0.101(5) Uani 1 1 d . . . . .
H148 H 0.3241 0.4647 0.1263 0.121 Uiso 1 1 calc R U . . .
C108 C 0.5350(9) 0.0624(6) 0.3233(6) 0.107(5) Uani 1 1 d . . . . .
C178 C 0.8553(7) 0.3755(5) 0.5426(5) 0.121(6) Uani 1 1 d . . . . .
H17J H 0.8997 0.3831 0.5611 0.182 Uiso 1 1 calc R U . . .
H17K H 0.8436 0.3482 0.5479 0.182 Uiso 1 1 calc R U . . .
H17L H 0.8606 0.3777 0.5152 0.182 Uiso 1 1 calc R U . . .
C6 C -0.2717(9) 0.5329(5) 0.3234(6) 0.093(5) Uani 1 1 d . . . . .
C105 C 0.6215(10) 0.1249(7) 0.3640(5) 0.110(6) Uani 1 1 d . . . . .
C86 C 0.0043(10) 0.2649(6) 0.0322(6) 0.151(8) Uani 1 1 d . . . . .
H86A H 0.0124 0.2592 0.0057 0.227 Uiso 1 1 calc R U . . .
H86B H -0.0314 0.2857 0.0300 0.227 Uiso 1 1 calc R U . . .
H86C H 0.0487 0.2737 0.0499 0.227 Uiso 1 1 calc R U . . .
C139 C 0.6531(7) 0.2983(4) 0.1139(4) 0.094(4) Uani 1 1 d D . . . .
H13A H 0.6710 0.2779 0.1344 0.112 Uiso 1 1 calc R U . . .
H13B H 0.6347 0.2847 0.0881 0.112 Uiso 1 1 calc R U . . .
C18 C 0.2499(8) 0.5317(4) 0.3238(5) 0.107(5) Uani 1 1 d . . . . .
H18F H 0.2864 0.5515 0.3236 0.161 Uiso 1 1 calc R U . . .
H18G H 0.2723 0.5060 0.3313 0.161 Uiso 1 1 calc R U . . .
H18H H 0.2185 0.5298 0.2971 0.161 Uiso 1 1 calc R U . . .
C140 C 0.7093(10) 0.3239(6) 0.1106(7) 0.170(9) Uani 1 1 d D . . . .
H14C H 0.7470 0.3086 0.1033 0.255 Uiso 1 1 calc R U . . .
H14D H 0.6917 0.3438 0.0900 0.255 Uiso 1 1 calc R U . . .
H14E H 0.7279 0.3370 0.1362 0.255 Uiso 1 1 calc R U . . .
C123 C 0.0104(9) 0.1725(6) 0.1890(6) 0.174(8) Uani 1 1 d D U . . .
H12D H -0.0166 0.1740 0.2100 0.209 Uiso 1 1 calc R U . . .
H12E H 0.0063 0.1980 0.1747 0.209 Uiso 1 1 calc R U . . .
C05A C 0.6766(15) 0.2891(9) 0.6267(13) 0.161(8) Uani 0.5 1 d D U P K 1
H05A H 0.6504 0.2708 0.6062 0.193 Uiso 0.5 1 calc R U P K 1
H05B H 0.6649 0.2820 0.6523 0.193 Uiso 0.5 1 calc R U P K 1
C08A C 0.7771(16) 0.3482(9) 0.6319(12) 0.154(8) Uani 0.5 1 d D U P K 1
H08A H 0.7732 0.3440 0.6031 0.185 Uiso 0.5 1 calc R U P K 1
H08B H 0.8112 0.3699 0.6409 0.185 Uiso 0.5 1 calc R U P K 1
C10A C 0.7535(14) 0.2827(6) 0.6309(6) 0.158(6) Uani 0.5 1 d D U P K 1
H10C H 0.7653 0.2562 0.6429 0.189 Uiso 0.5 1 calc R U P K 1
H10D H 0.7621 0.2818 0.6038 0.189 Uiso 0.5 1 calc R U P K 1
C07A C 0.7039(11) 0.3602(5) 0.6386(6) 0.155(6) Uani 0.5 1 d D U P K 1
H07A H 0.7046 0.3600 0.6673 0.186 Uiso 0.5 1 calc R U P K 1
H07B H 0.6909 0.3871 0.6279 0.186 Uiso 0.5 1 calc R U P K 1
C09A C 0.8040(13) 0.3110(7) 0.6544(7) 0.168(6) Uani 0.5 1 d D U P K 1
H09A H 0.8534 0.3051 0.6534 0.201 Uiso 0.5 1 calc R U P K 1
H09B H 0.8003 0.3122 0.6825 0.201 Uiso 0.5 1 calc R U P K 1
C06A C 0.6509(13) 0.3295(6) 0.6160(7) 0.172(7) Uani 0.5 1 d D U P K 1
H06A H 0.6045 0.3332 0.6226 0.207 Uiso 0.5 1 calc R U P K 1
H06B H 0.6443 0.3333 0.5869 0.207 Uiso 0.5 1 calc R U P K 1
C05B C 0.6994(18) 0.3037(12) 0.6017(9) 0.161(8) Uani 0.5 1 d D . P L 2
H05C H 0.7239 0.3199 0.5852 0.193 Uiso 0.5 1 calc R U P L 2
H05D H 0.6709 0.2838 0.5840 0.193 Uiso 0.5 1 calc R U P L 2
C10B C 0.7535(14) 0.2827(6) 0.6309(6) 0.158(6) Uani 0.5 1 d . . P L 2
H10E H 0.7789 0.2641 0.6170 0.189 Uiso 0.5 1 calc R U P L 2
H10F H 0.7309 0.2672 0.6489 0.189 Uiso 0.5 1 calc R U P L 2
C07B C 0.7039(11) 0.3602(5) 0.6386(6) 0.155(6) Uani 0.5 1 d . . P L 2
H07C H 0.7162 0.3776 0.6181 0.186 Uiso 0.5 1 calc R U P L 2
H07D H 0.6777 0.3768 0.6538 0.186 Uiso 0.5 1 calc R U P L 2
C09B C 0.8040(13) 0.3110(7) 0.6544(7) 0.168(6) Uani 0.5 1 d . . P L 2
H09C H 0.8386 0.3183 0.6387 0.201 Uiso 0.5 1 calc R U P L 2
H09D H 0.8304 0.2974 0.6788 0.201 Uiso 0.5 1 calc R U P L 2
C06B C 0.6509(13) 0.3295(6) 0.6160(7) 0.172(7) Uani 0.5 1 d . . P L 2
H06C H 0.6263 0.3154 0.6340 0.207 Uiso 0.5 1 calc R U P L 2
H06D H 0.6156 0.3415 0.5937 0.207 Uiso 0.5 1 calc R U P L 2
C08B C 0.7732(15) 0.3491(9) 0.6671(9) 0.154(8) Uani 0.5 1 d D . P L 2
H08C H 0.7651 0.3457 0.6942 0.185 Uiso 0.5 1 calc R U P L 2
H08D H 0.8076 0.3708 0.6681 0.185 Uiso 0.5 1 calc R U P L 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
O7 C20 1.215(13) . ?
O40 C156 1.324(13) . ?
O40 C157 1.423(15) . ?
O39 C156 1.211(15) . ?
O8 C20 1.312(13) . ?
O8 C21 1.529(15) . ?
O42 C172 1.346(15) . ?
O42 C173 1.433(19) . ?
O47 C190 1.161(14) . ?
C53 C49 1.323(14) . ?
C53 C57 1.442(14) . ?
C53 C54 1.471(17) . ?
C28 C26 1.381(13) . ?
C28 C27 1.382(13) . ?
C28 C29 1.496(14) . ?
O48 C190 1.319(14) . ?
O48 C191 1.50(2) . ?
C27 C25 1.409(13) . ?
C27 H27 0.9500 . ?
C160 C162 1.376(13) . ?
C160 C159 1.405(14) . ?
C160 H160 0.9500 . ?
C49 C48 1.434(16) . ?
C49 C50 1.465(19) . ?
C20 C19 1.490(15) . ?
C156 C155 1.489(18) . ?
C158 C157 1.520(16) . ?
C158 H58Y 0.9800 . ?
C158 H15B 0.9800 . ?
C158 H58Z 0.9800 . ?
C164 C163 1.350(14) . ?
C164 C162 1.381(13) . ?
C164 C165 1.465(14) . ?
C157 H57Y 0.9900 . ?
C157 H57Z 0.9900 . ?
C31 C29 1.384(13) . ?
C31 C33 1.409(14) . ?
C31 H31 0.9500 . ?
C162 H162 0.9500 . ?
C163 C161 1.405(15) . ?
C163 H163 0.9500 . ?
O2 C3 1.237(17) . ?
O2 C2 1.450(15) . ?
C235 C234 1.44(2) . ?
C235 C236 1.45(2) . ?
C235 H23A 0.9900 . ?
C235 H23B 0.9900 . ?
O29 C118 1.082(14) . ?
O29 C19B 1.46(2) . ?
O3 C6 1.130(17) . ?
C33 C34 1.374(14) . ?
C33 C45 1.457(14) . ?
O1 C3 1.146(16) . ?
C232 C233 1.41(2) . ?
C232 C231 1.46(2) . ?
C232 H23C 0.9900 . ?
C232 H23D 0.9900 . ?
C233 C234 1.56(2) . ?
C233 H23E 0.9900 . ?
C233 H23F 0.9900 . ?
O30 C118 1.365(18) . ?
O30 C19A 1.442(19) . ?
C236 C231 1.62(2) . ?
C236 H23G 0.9900 . ?
C236 H23H 0.9900 . ?
C191 C192 1.448(17) . ?
C191 H19A 0.9900 . ?
C191 H19B 0.9900 . ?
C173 C174 1.430(17) . ?
C173 H17A 0.9900 . ?
C173 H17B 0.9900 . ?
C231 H23I 0.9900 . ?
C231 H23J 0.9900 . ?
C234 H23K 0.9900 . ?
C234 H23L 0.9900 . ?
O4 C6 1.270(19) . ?
O4 C7 1.515(15) . ?
C75 C76 1.46(2) . ?
C75 O20 1.485(15) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C118 C117 1.514(14) . ?
C192 H19C 0.9800 . ?
C192 H19D 0.9800 . ?
C192 H19E 0.9800 . ?
C21 C22 1.459(16) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C188 C187 1.44(3) . ?
C188 H18A 0.9800 . ?
C188 H18B 0.9800 . ?
C188 H18C 0.9800 . ?
C187 O46 1.498(19) . ?
C187 H18D 0.9900 . ?
C187 H18E 0.9900 . ?
C109 C110 1.48(3) . ?
C109 O28 1.52(2) . ?
C109 H10A 0.9900 . ?
C109 H10B 0.9900 . ?
C2 C1 1.48(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C7 C8 1.431(17) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
O16 C54 1.323(14) . ?
O16 C55 1.485(15) . ?
O15 C54 1.232(14) . ?
O41 C172 1.203(15) . ?
C38 C37 1.504(18) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C56 C55 1.390(18) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C37 O10 1.436(16) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C216 C215 1.44(3) . ?
C216 C211 1.55(3) . ?
C216 H16Y 0.9900 . ?
C216 H16Z 0.9900 . ?
C211 C212 1.38(3) . ?
C211 H21E 0.9900 . ?
C211 H21F 0.9900 . ?
C212 C213 1.40(3) . ?
C212 H21G 0.9900 . ?
C212 H21H 0.9900 . ?
C124 C123 1.446(16) . ?
C124 H12A 0.9800 . ?
C124 H12B 0.9800 . ?
C124 H12C 0.9800 . ?
C213 C214 1.52(3) . ?
C213 H21I 0.9900 . ?
C213 H21J 0.9900 . ?
C214 C215 1.436(18) . ?
C214 H21K 0.9900 . ?
C214 H21L 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
O38 C152 1.29(2) . ?
O38 C153 1.45(2) . ?
C153 C154 1.555(18) . ?
C153 H15C 0.9900 . ?
C153 H15D 0.9900 . ?
C154 H15E 0.9800 . ?
C154 H15F 0.9800 . ?
C154 H15G 0.9800 . ?
C215 H21M 0.9900 . ?
C215 H21N 0.9900 . ?
O14 C50 1.302(17) . ?
O14 C51 1.606(19) . ?
O13 C50 1.172(17) . ?
O37 C152 1.246(19) . ?
C152 C151 1.51(2) . ?
C51 C52 1.431(18) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C20A C19A 1.456(16) . ?
C20A H2AA 0.9800 . ?
C20A H2AB 0.9800 . ?
C20A H2AC 0.9800 . ?
C19A H19F 0.9900 . ?
C19A H19G 0.9900 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C174 H17C 0.9800 . ?
C174 H17D 0.9800 . ?
C174 H17E 0.9800 . ?
O12 C40 1.21(3) . ?
O12 C41 1.505(17) . ?
O11 C40 1.29(3) . ?
C41 C42 1.432(19) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C40 C39 1.528(16) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C20B C19B 1.43(2) . ?
C20B H2BD 0.9800 . ?
C20B H2BE 0.9800 . ?
C20B H2BF 0.9800 . ?
C19B H19H 0.9900 . ?
C19B H19I 0.9900 . ?
C04B C03B 1.56(2) . ?
C04B H04A 0.9800 . ?
C04B H04B 0.9800 . ?
C04B H04C 0.9800 . ?
C03A O25 1.491(19) . ?
C03A C04A 1.65(6) . ?
C03A H03A 0.9900 . ?
C03A H03B 0.9900 . ?
C04A H04D 0.9800 . ?
C04A H04E 0.9800 . ?
C04A H04F 0.9800 . ?
C43A O36 1.44(3) . ?
C43A C44A 1.54(4) . ?
C43A H43A 0.9900 . ?
C43A H43B 0.9900 . ?
C03B O26 1.537(19) . ?
C03B H03C 0.9900 . ?
C03B H03D 0.9900 . ?
C43B O36 1.44(3) . ?
C43B C44B 1.61(4) . ?
C43B H43C 0.9900 . ?
C43B H43D 0.9900 . ?
C223 C228 1.54(3) . ?
C223 C224 1.54(3) . ?
C223 H42D 0.9900 . ?
C223 H42E 0.9900 . ?
C224 C225 1.525(19) . ?
C224 H42F 0.9900 . ?
C224 H42G 0.9900 . ?
C225 C226 1.54(3) . ?
C225 H42H 0.9900 . ?
C225 H42I 0.9900 . ?
C228 C227 1.54(3) . ?
C228 H22J 0.9900 . ?
C228 H22K 0.9900 . ?
C226 C227 1.55(3) . ?
C226 H22L 0.9900 . ?
C226 H22M 0.9900 . ?
C227 H22N 0.9900 . ?
C227 H22O 0.9900 . ?
C44A H44A 0.9800 . ?
C44A H44B 0.9800 . ?
C44A H44C 0.9800 . ?
C44B H44G 1.01(5) . ?
C44B H44H 1.02(5) . ?
C44B H44I 1.00(5) . ?
O6 C16 1.301(13) . ?
O6 C17 1.462(12) . ?
O18 C70 1.356(14) . ?
O18 C71 1.471(14) . ?
C59 C61 1.390(13) . ?
C59 C57 1.408(13) . ?
C59 C47 1.464(14) . ?
O33 C138 1.235(16) . ?
O5 C16 1.232(12) . ?
O17 C70 1.196(13) . ?
C13 C14 1.415(14) . ?
C13 C11 1.439(14) . ?
C13 C25 1.452(14) . ?
O22 C84 1.206(17) . ?
O22 C85 1.488(15) . ?
C131 C132 1.369(14) . ?
C131 C133 1.410(13) . ?
C131 C130 1.464(14) . ?
C61 C62 1.361(13) . ?
C61 H61 0.9500 . ?
O24 C88 1.24(2) . ?
O24 C89 1.468(18) . ?
C181 C179 1.428(15) . ?
C181 C183 1.428(15) . ?
C181 C169 1.466(15) . ?
O34 C138 1.357(13) . ?
O34 C139 1.522(14) . ?
O44 C176 1.347(14) . ?
O44 C177 1.440(13) . ?
C69 C73 1.344(14) . ?
C69 C68 1.459(14) . ?
C69 C70 1.498(16) . ?
C81 C82 1.429(14) . ?
C81 C79 1.432(14) . ?
C81 C93 1.471(15) . ?
C62 C60 1.441(13) . ?
C62 C63 1.460(13) . ?
C26 C24 1.366(13) . ?
C26 H26 0.9500 . ?
C102 C101 1.388(13) . ?
C102 C100 1.412(14) . ?
C102 C4 1.436(14) . ?
C99 C97 1.384(13) . ?
C99 C101 1.408(13) . ?
C99 H99 0.9500 . ?
C67 C68 1.423(14) . ?
C67 C65 1.426(13) . ?
C67 C79 1.436(14) . ?
O20 C74 1.330(14) . ?
C23 C25 1.398(13) . ?
C23 C24 1.413(14) . ?
C23 C19 1.427(14) . ?
C198 C196 1.374(14) . ?
C198 C197 1.421(14) . ?
C198 C199 1.484(15) . ?
C204 C203 1.360(14) . ?
C204 C202 1.402(15) . ?
C204 C106 1.452(15) . ?
C11 C9 1.421(14) . ?
C11 C101 1.465(14) . ?
C199 C200 1.393(14) . ?
C199 C201 1.394(13) . ?
O10 C36 1.335(15) . ?
C133 C135 1.361(13) . ?
C133 H133 0.9500 . ?
C29 C30 1.441(13) . ?
C137 C141 1.312(16) . ?
C137 C136 1.418(16) . ?
C137 C138 1.497(19) . ?
C4 C5 1.369(14) . ?
C4 C3 1.391(17) . ?
C57 C58 1.422(14) . ?
C170 C169 1.384(14) . ?
C170 C171 1.415(16) . ?
C170 C168 1.417(16) . ?
C64 C66 1.357(14) . ?
C64 C63 1.429(14) . ?
C64 H64 0.9500 . ?
C161 C159 1.404(15) . ?
C161 C149 1.490(15) . ?
C77 C73 1.421(15) . ?
C77 C78 1.424(15) . ?
C77 C79 1.439(14) . ?
C200 C202 1.386(15) . ?
C200 H200 0.9500 . ?
C183 C184 1.436(16) . ?
C183 C195 1.462(14) . ?
C125 C127 1.424(14) . ?
C125 C126 1.427(15) . ?
C125 C121 1.446(14) . ?
C60 C58 1.344(13) . ?
C60 H60 0.9500 . ?
C24 H24 0.9500 . ?
C66 C68 1.365(14) . ?
C66 H66 0.9500 . ?
C93 C91 1.367(14) . ?
C93 C95 1.409(14) . ?
C47 C45 1.400(14) . ?
C47 C48 1.431(15) . ?
C136 C135 1.400(14) . ?
C136 C134 1.416(15) . ?
C116 C114 1.394(16) . ?
C116 C115 1.430(14) . ?
C116 C117 1.448(16) . ?
C9 C10 1.376(16) . ?
C9 C5 1.435(15) . ?
C132 C134 1.421(15) . ?
C132 H132 0.9500 . ?
C95 C96 1.373(13) . ?
C95 H95 0.9500 . ?
C129 C130 1.367(13) . ?
C129 C127 1.411(13) . ?
C129 H129 0.9500 . ?
C91 C92 1.407(15) . ?
C91 C87 1.423(15) . ?
C165 C167 1.392(13) . ?
C165 C166 1.404(14) . ?
C203 C201 1.389(13) . ?
C203 C113 1.481(14) . ?
C98 C100 1.367(14) . ?
C98 C97 1.410(14) . ?
C98 H98 0.9500 . ?
C159 C155 1.472(16) . ?
C195 C197 1.405(14) . ?
C195 C193 1.419(14) . ?
C168 C166 1.388(16) . ?
C168 H168 0.9500 . ?
C167 C169 1.433(14) . ?
C167 H167 0.9500 . ?
C96 C94 1.361(14) . ?
C96 C97 1.514(14) . ?
C166 H166 0.9500 . ?
C127 C115 1.447(14) . ?
C65 C63 1.386(13) . ?
C65 H65 0.9500 . ?
C14 C12 1.424(15) . ?
C14 C15 1.429(15) . ?
C113 C111 1.382(14) . ?
C113 C115 1.411(13) . ?
C197 H197 0.9500 . ?
C5 C6 1.47(2) . ?
C73 C74 1.512(17) . ?
C193 C194 1.406(15) . ?
C193 C189 1.410(15) . ?
C135 H135 0.9500 . ?
C15 C19 1.389(14) . ?
C15 C16 1.517(15) . ?
C128 C126 1.351(13) . ?
C128 C130 1.432(14) . ?
C128 H128 0.9500 . ?
C134 C147 1.409(15) . ?
C34 C32 1.420(15) . ?
C34 C35 1.463(16) . ?
C48 C46 1.428(16) . ?
O31 C122 1.290(12) . ?
C112 C114 1.349(16) . ?
C112 C111 1.443(16) . ?
C112 H112 0.9500 . ?
C155 C151 1.364(16) . ?
O21 C84 1.274(13) . ?
C43 C39 1.372(16) . ?
C43 C44 1.420(16) . ?
C43 C45 1.453(15) . ?
C87 C83 1.370(16) . ?
C87 C88 1.47(3) . ?
C196 C194 1.359(15) . ?
C196 H196 0.9500 . ?
O32 C122 1.203(15) . ?
O32 C123 1.452(17) . ?
C82 C83 1.421(16) . ?
C82 C80 1.424(15) . ?
C78 C80 1.356(15) . ?
C78 H78 0.9500 . ?
C217 C218 1.501(16) . ?
C217 C222 1.514(16) . ?
C217 H17Z 0.9900 . ?
C217 H17Y 0.9900 . ?
O43 C176 1.216(15) . ?
C141 C145 1.387(18) . ?
C141 C142 1.53(2) . ?
C189 C185 1.374(17) . ?
C189 C190 1.483(17) . ?
O19 C74 1.179(14) . ?
C126 H126 0.9500 . ?
C219 C220 1.498(16) . ?
C219 C218 1.540(16) . ?
C219 H19Z 0.9900 . ?
C219 H19Y 0.9900 . ?
C111 C107 1.416(15) . ?
C194 H194 0.9500 . ?
C201 H201 0.9500 . ?
C175 C171 1.356(17) . ?
C175 C179 1.410(18) . ?
C175 C176 1.483(18) . ?
C179 C180 1.464(18) . ?
C121 C117 1.321(15) . ?
C121 C122 1.496(18) . ?
C100 H100 0.9500 . ?
C222 C221 1.505(15) . ?
C222 H22D 0.9900 . ?
C222 H22E 0.9900 . ?
C32 C30 1.373(14) . ?
C32 H32 0.9500 . ?
C58 H58 0.9500 . ?
C149 C150 1.414(17) . ?
C149 C147 1.437(15) . ?
C83 C84 1.528(15) . ?
O23 C88 1.29(2) . ?
C92 C94 1.366(14) . ?
C92 H92 0.9500 . ?
C184 C185 1.401(17) . ?
C184 C182 1.407(17) . ?
C114 H114 0.9500 . ?
C202 H202 0.9500 . ?
C12 C10 1.328(16) . ?
C12 H12 0.9500 . ?
C30 H30 0.9500 . ?
C171 C172 1.504(18) . ?
C107 C106 1.423(16) . ?
C107 C108 1.53(2) . ?
C94 H94 0.9500 . ?
C185 C186 1.461(18) . ?
C80 H80 0.9500 . ?
C147 C145 1.475(16) . ?
C177 C178 1.472(17) . ?
C177 H17F 0.9900 . ?
C177 H17G 0.9900 . ?
C180 C182 1.317(16) . ?
C180 H180 0.9500 . ?
C145 C146 1.44(2) . ?
C46 C44 1.364(16) . ?
C46 H46 0.9500 . ?
O46 C186 1.281(15) . ?
C106 C105 1.43(2) . ?
O9 C36 1.212(16) . ?
C151 C150 1.410(18) . ?
C218 H18Y 0.9900 . ?
C218 H18Z 0.9900 . ?
C182 H182 0.9500 . ?
C39 C35 1.389(17) . ?
O25 C105 1.30(2) . ?
O27 C108 1.136(17) . ?
C10 H10 0.9500 . ?
O35 C142 1.29(2) . ?
C44 H44 0.9500 . ?
O45 C186 1.238(14) . ?
O36 C142 1.27(2) . ?
O26 C105 1.21(2) . ?
C17 C18 1.474(16) . ?
C17 H17H 0.9900 . ?
C17 H17I 0.9900 . ?
C89 C90 1.477(19) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C72 C71 1.428(18) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C35 C36 1.466(19) . ?
O28 C108 1.352(18) . ?
C221 C220 1.517(16) . ?
C221 H22F 0.9900 . ?
C221 H22G 0.9900 . ?
C146 C148 1.336(19) . ?
C146 H146 0.9500 . ?
C220 H22H 0.9900 . ?
C220 H22I 0.9900 . ?
C85 C86 1.47(2) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C150 C148 1.458(18) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C148 H148 0.9500 . ?
C178 H17J 0.9800 . ?
C178 H17K 0.9800 . ?
C178 H17L 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C139 C140 1.422(15) . ?
C139 H13A 0.9900 . ?
C139 H13B 0.9900 . ?
C18 H18F 0.9800 . ?
C18 H18G 0.9800 . ?
C18 H18H 0.9800 . ?
C140 H14C 0.9800 . ?
C140 H14D 0.9800 . ?
C140 H14E 0.9800 . ?
C123 H12D 0.9900 . ?
C123 H12E 0.9900 . ?
C05A C06A 1.47(2) . ?
C05A C10A 1.48(2) . ?
C05A H05A 0.9900 . ?
C05A H05B 0.9900 . ?
C08A C09A 1.51(2) . ?
C08A C07A 1.55(2) . ?
C08A H08A 0.9900 . ?
C08A H08B 0.9900 . ?
C10A C09A 1.47(3) . ?
C10A H10C 0.9900 . ?
C10A H10D 0.9900 . ?
C07A C06A 1.54(3) . ?
C07A H07A 0.9900 . ?
C07A H07B 0.9900 . ?
C09A H09A 0.9900 . ?
C09A H09B 0.9900 . ?
C06A H06A 0.9900 . ?
C06A H06B 0.9900 . ?
C05B C06B 1.45(2) . ?
C05B C10B 1.46(2) . ?
C05B H05C 0.9900 . ?
C05B H05D 0.9900 . ?
C10B C09B 1.47(3) . ?
C10B H10E 0.9900 . ?
C10B H10F 0.9900 . ?
C07B C08B 1.52(2) . ?
C07B C06B 1.54(3) . ?
C07B H07C 0.9900 . ?
C07B H07D 0.9900 . ?
C09B C08B 1.53(2) . ?
C09B H09C 0.9900 . ?
C09B H09D 0.9900 . ?
C06B H06C 0.9900 . ?
C06B H06D 0.9900 . ?
C08B H08C 0.9900 . ?
C08B H08D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C156 O40 C157 115.4(10) . . ?
C20 O8 C21 114.1(9) . . ?
C172 O42 C173 116.0(11) . . ?
C49 C53 C57 123.7(11) . . ?
C49 C53 C54 119.3(11) . . ?
C57 C53 C54 116.8(11) . . ?
C26 C28 C27 120.1(10) . . ?
C26 C28 C29 116.9(10) . . ?
C27 C28 C29 122.9(10) . . ?
C190 O48 C191 115.3(12) . . ?
C28 C27 C25 120.9(9) . . ?
C28 C27 H27 119.5 . . ?
C25 C27 H27 119.5 . . ?
C162 C160 C159 118.8(10) . . ?
C162 C160 H160 120.6 . . ?
C159 C160 H160 120.6 . . ?
C53 C49 C48 118.3(11) . . ?
C53 C49 C50 125.2(12) . . ?
C48 C49 C50 116.5(13) . . ?
O7 C20 O8 124.7(11) . . ?
O7 C20 C19 122.4(10) . . ?
O8 C20 C19 112.9(11) . . ?
O39 C156 O40 123.9(14) . . ?
O39 C156 C155 126.1(12) . . ?
O40 C156 C155 109.9(13) . . ?
C157 C158 H58Y 109.5 . . ?
C157 C158 H15B 109.5 . . ?
H58Y C158 H15B 109.5 . . ?
C157 C158 H58Z 109.5 . . ?
H58Y C158 H58Z 109.5 . . ?
H15B C158 H58Z 109.5 . . ?
C163 C164 C162 119.4(10) . . ?
C163 C164 C165 119.9(11) . . ?
C162 C164 C165 120.4(10) . . ?
O40 C157 C158 113.0(12) . . ?
O40 C157 H57Y 109.0 . . ?
C158 C157 H57Y 109.0 . . ?
O40 C157 H57Z 109.0 . . ?
C158 C157 H57Z 109.0 . . ?
H57Y C157 H57Z 107.8 . . ?
C29 C31 C33 121.9(9) . . ?
C29 C31 H31 119.0 . . ?
C33 C31 H31 119.0 . . ?
C160 C162 C164 121.2(10) . . ?
C160 C162 H162 119.4 . . ?
C164 C162 H162 119.4 . . ?
C164 C163 C161 122.1(10) . . ?
C164 C163 H163 118.9 . . ?
C161 C163 H163 118.9 . . ?
C3 O2 C2 118.1(15) . . ?
C234 C235 C236 111.4(13) . . ?
C234 C235 H23A 109.3 . . ?
C236 C235 H23A 109.3 . . ?
C234 C235 H23B 109.3 . . ?
C236 C235 H23B 109.3 . . ?
H23A C235 H23B 108.0 . . ?
C118 O29 C19B 115(2) . . ?
C34 C33 C31 119.3(10) . . ?
C34 C33 C45 121.0(11) . . ?
C31 C33 C45 119.3(11) . . ?
C233 C232 C231 114.7(15) . . ?
C233 C232 H23C 108.6 . . ?
C231 C232 H23C 108.6 . . ?
C233 C232 H23D 108.6 . . ?
C231 C232 H23D 108.6 . . ?
H23C C232 H23D 107.6 . . ?
C232 C233 C234 109.4(14) . . ?
C232 C233 H23E 109.8 . . ?
C234 C233 H23E 109.8 . . ?
C232 C233 H23F 109.8 . . ?
C234 C233 H23F 109.8 . . ?
H23E C233 H23F 108.2 . . ?
C118 O30 C19A 124.2(19) . . ?
C235 C236 C231 110.9(13) . . ?
C235 C236 H23G 109.5 . . ?
C231 C236 H23G 109.5 . . ?
C235 C236 H23H 109.5 . . ?
C231 C236 H23H 109.5 . . ?
H23G C236 H23H 108.0 . . ?
C192 C191 O48 96.3(16) . . ?
C192 C191 H19A 112.5 . . ?
O48 C191 H19A 112.5 . . ?
C192 C191 H19B 112.5 . . ?
O48 C191 H19B 112.5 . . ?
H19A C191 H19B 110.0 . . ?
C174 C173 O42 104.9(15) . . ?
C174 C173 H17A 110.8 . . ?
O42 C173 H17A 110.8 . . ?
C174 C173 H17B 110.8 . . ?
O42 C173 H17B 110.8 . . ?
H17A C173 H17B 108.8 . . ?
C232 C231 C236 108.1(14) . . ?
C232 C231 H23I 110.1 . . ?
C236 C231 H23I 110.1 . . ?
C232 C231 H23J 110.1 . . ?
C236 C231 H23J 110.1 . . ?
H23I C231 H23J 108.4 . . ?
C235 C234 C233 111.5(14) . . ?
C235 C234 H23K 109.3 . . ?
C233 C234 H23K 109.3 . . ?
C235 C234 H23L 109.3 . . ?
C233 C234 H23L 109.3 . . ?
H23K C234 H23L 108.0 . . ?
C6 O4 C7 123(2) . . ?
C76 C75 O20 108.7(12) . . ?
C76 C75 H75A 110.0 . . ?
O20 C75 H75A 110.0 . . ?
C76 C75 H75B 110.0 . . ?
O20 C75 H75B 110.0 . . ?
H75A C75 H75B 108.3 . . ?
O29 C118 O30 121.4(13) . . ?
O29 C118 C117 126.0(15) . . ?
O30 C118 C117 108.8(14) . . ?
C191 C192 H19C 109.5 . . ?
C191 C192 H19D 109.5 . . ?
H19C C192 H19D 109.5 . . ?
C191 C192 H19E 109.5 . . ?
H19C C192 H19E 109.5 . . ?
H19D C192 H19E 109.5 . . ?
C22 C21 O8 113.7(12) . . ?
C22 C21 H21A 108.8 . . ?
O8 C21 H21A 108.8 . . ?
C22 C21 H21B 108.8 . . ?
O8 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C187 C188 H18A 109.5 . . ?
C187 C188 H18B 109.5 . . ?
H18A C188 H18B 109.5 . . ?
C187 C188 H18C 109.5 . . ?
H18A C188 H18C 109.5 . . ?
H18B C188 H18C 109.5 . . ?
C188 C187 O46 104.6(18) . . ?
C188 C187 H18D 110.8 . . ?
O46 C187 H18D 110.8 . . ?
C188 C187 H18E 110.8 . . ?
O46 C187 H18E 110.8 . . ?
H18D C187 H18E 108.9 . . ?
C110 C109 O28 112(2) . . ?
C110 C109 H10A 109.2 . . ?
O28 C109 H10A 109.2 . . ?
C110 C109 H10B 109.2 . . ?
O28 C109 H10B 109.2 . . ?
H10A C109 H10B 107.9 . . ?
O2 C2 C1 102.5(17) . . ?
O2 C2 H2A 111.3 . . ?
C1 C2 H2A 111.3 . . ?
O2 C2 H2B 111.3 . . ?
C1 C2 H2B 111.3 . . ?
H2A C2 H2B 109.2 . . ?
C109 C110 H11A 109.5 . . ?
C109 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
C109 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C8 C7 O4 106.4(16) . . ?
C8 C7 H7A 110.4 . . ?
O4 C7 H7A 110.4 . . ?
C8 C7 H7B 110.4 . . ?
O4 C7 H7B 110.4 . . ?
H7A C7 H7B 108.6 . . ?
C54 O16 C55 118.5(11) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O15 C54 O16 119.7(14) . . ?
O15 C54 C53 125.0(13) . . ?
O16 C54 C53 115.3(12) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O10 C37 C38 109.9(12) . . ?
O10 C37 H37A 109.7 . . ?
C38 C37 H37A 109.7 . . ?
O10 C37 H37B 109.7 . . ?
C38 C37 H37B 109.7 . . ?
H37A C37 H37B 108.2 . . ?
C56 C55 O16 111.4(12) . . ?
C56 C55 H55A 109.4 . . ?
O16 C55 H55A 109.4 . . ?
C56 C55 H55B 109.4 . . ?
O16 C55 H55B 109.4 . . ?
H55A C55 H55B 108.0 . . ?
C215 C216 C211 117.9(19) . . ?
C215 C216 H16Y 107.8 . . ?
C211 C216 H16Y 107.8 . . ?
C215 C216 H16Z 107.8 . . ?
C211 C216 H16Z 107.8 . . ?
H16Y C216 H16Z 107.2 . . ?
C212 C211 C216 115(2) . . ?
C212 C211 H21E 108.5 . . ?
C216 C211 H21E 108.5 . . ?
C212 C211 H21F 108.5 . . ?
C216 C211 H21F 108.5 . . ?
H21E C211 H21F 107.5 . . ?
C211 C212 C213 123(3) . . ?
C211 C212 H21G 106.6 . . ?
C213 C212 H21G 106.6 . . ?
C211 C212 H21H 106.6 . . ?
C213 C212 H21H 106.6 . . ?
H21G C212 H21H 106.6 . . ?
C123 C124 H12A 109.5 . . ?
C123 C124 H12B 109.5 . . ?
H12A C124 H12B 109.5 . . ?
C123 C124 H12C 109.5 . . ?
H12A C124 H12C 109.5 . . ?
H12B C124 H12C 109.5 . . ?
C212 C213 C214 119(2) . . ?
C212 C213 H21I 107.5 . . ?
C214 C213 H21I 107.5 . . ?
C212 C213 H21J 107.5 . . ?
C214 C213 H21J 107.5 . . ?
H21I C213 H21J 107.0 . . ?
C215 C214 C213 114(2) . . ?
C215 C214 H21K 108.8 . . ?
C213 C214 H21K 108.8 . . ?
C215 C214 H21L 108.8 . . ?
C213 C214 H21L 108.8 . . ?
H21K C214 H21L 107.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C152 O38 C153 115.4(16) . . ?
O38 C153 C154 102.2(17) . . ?
O38 C153 H15C 111.3 . . ?
C154 C153 H15C 111.3 . . ?
O38 C153 H15D 111.3 . . ?
C154 C153 H15D 111.3 . . ?
H15C C153 H15D 109.2 . . ?
C153 C154 H15E 109.5 . . ?
C153 C154 H15F 109.5 . . ?
H15E C154 H15F 109.5 . . ?
C153 C154 H15G 109.5 . . ?
H15E C154 H15G 109.5 . . ?
H15F C154 H15G 109.5 . . ?
C214 C215 C216 119(2) . . ?
C214 C215 H21M 107.7 . . ?
C216 C215 H21M 107.7 . . ?
C214 C215 H21N 107.7 . . ?
C216 C215 H21N 107.7 . . ?
H21M C215 H21N 107.1 . . ?
C50 O14 C51 128.4(15) . . ?
O13 C50 O14 122.4(15) . . ?
O13 C50 C49 128.9(17) . . ?
O14 C50 C49 108.5(14) . . ?
O37 C152 O38 127.2(18) . . ?
O37 C152 C151 120(2) . . ?
O38 C152 C151 113.1(16) . . ?
C52 C51 O14 100.6(17) . . ?
C52 C51 H51A 111.7 . . ?
O14 C51 H51A 111.6 . . ?
C52 C51 H51B 111.6 . . ?
O14 C51 H51B 111.6 . . ?
H51A C51 H51B 109.4 . . ?
C19A C20A H2AA 109.5 . . ?
C19A C20A H2AB 109.5 . . ?
H2AA C20A H2AB 109.5 . . ?
C19A C20A H2AC 109.5 . . ?
H2AA C20A H2AC 109.5 . . ?
H2AB C20A H2AC 109.5 . . ?
O30 C19A C20A 115(3) . . ?
O30 C19A H19F 108.4 . . ?
C20A C19A H19F 108.4 . . ?
O30 C19A H19G 108.4 . . ?
C20A C19A H19G 108.4 . . ?
H19F C19A H19G 107.5 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C173 C174 H17C 109.5 . . ?
C173 C174 H17D 109.5 . . ?
H17C C174 H17D 109.5 . . ?
C173 C174 H17E 109.5 . . ?
H17C C174 H17E 109.5 . . ?
H17D C174 H17E 109.5 . . ?
C40 O12 C41 129(2) . . ?
C42 C41 O12 99(2) . . ?
C42 C41 H41A 112.1 . . ?
O12 C41 H41A 112.1 . . ?
C42 C41 H41B 112.1 . . ?
O12 C41 H41B 112.1 . . ?
H41A C41 H41B 109.7 . . ?
O12 C40 O11 125.0(17) . . ?
O12 C40 C39 117(3) . . ?
O11 C40 C39 118(3) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C19B C20B H2BD 109.5 . . ?
C19B C20B H2BE 109.5 . . ?
H2BD C20B H2BE 109.5 . . ?
C19B C20B H2BF 109.5 . . ?
H2BD C20B H2BF 109.5 . . ?
H2BE C20B H2BF 109.5 . . ?
C20B C19B O29 114(3) . . ?
C20B C19B H19H 108.8 . . ?
O29 C19B H19H 108.8 . . ?
C20B C19B H19I 108.8 . . ?
O29 C19B H19I 108.8 . . ?
H19H C19B H19I 107.7 . . ?
C03B C04B H04A 109.5 . . ?
C03B C04B H04B 109.5 . . ?
H04A C04B H04B 109.5 . . ?
C03B C04B H04C 109.5 . . ?
H04A C04B H04C 109.5 . . ?
H04B C04B H04C 109.5 . . ?
O25 C03A C04A 112(3) . . ?
O25 C03A H03A 109.2 . . ?
C04A C03A H03A 109.2 . . ?
O25 C03A H03B 109.2 . . ?
C04A C03A H03B 109.2 . . ?
H03A C03A H03B 107.9 . . ?
C03A C04A H04D 109.5 . . ?
C03A C04A H04E 109.5 . . ?
H04D C04A H04E 109.5 . . ?
C03A C04A H04F 109.5 . . ?
H04D C04A H04F 109.5 . . ?
H04E C04A H04F 109.5 . . ?
O36 C43A C44A 114(4) . . ?
O36 C43A H43A 108.8 . . ?
C44A C43A H43A 108.8 . . ?
O36 C43A H43B 108.8 . . ?
C44A C43A H43B 108.8 . . ?
H43A C43A H43B 107.7 . . ?
O26 C03B C04B 123(3) . . ?
O26 C03B H03C 106.5 . . ?
C04B C03B H03C 106.5 . . ?
O26 C03B H03D 106.5 . . ?
C04B C03B H03D 106.5 . . ?
H03C C03B H03D 106.5 . . ?
O36 C43B C44B 98(3) . . ?
O36 C43B H43C 112.1 . . ?
C44B C43B H43C 112.1 . . ?
O36 C43B H43D 112.1 . . ?
C44B C43B H43D 112.1 . . ?
H43C C43B H43D 109.8 . . ?
C228 C223 C224 113(6) . . ?
C228 C223 H42D 108.9 . . ?
C224 C223 H42D 108.9 . . ?
C228 C223 H42E 108.9 . . ?
C224 C223 H42E 108.9 . . ?
H42D C223 H42E 107.7 . . ?
C225 C224 C223 100(3) . . ?
C225 C224 H42F 111.9 . . ?
C223 C224 H42F 111.9 . . ?
C225 C224 H42G 111.9 . . ?
C223 C224 H42G 111.9 . . ?
H42F C224 H42G 109.6 . . ?
C224 C225 C226 99(3) . . ?
C224 C225 H42H 111.9 . . ?
C226 C225 H42H 111.9 . . ?
C224 C225 H42I 111.9 . . ?
C226 C225 H42I 111.9 . . ?
H42H C225 H42I 109.6 . . ?
C223 C228 C227 107(6) . . ?
C223 C228 H22J 110.2 . . ?
C227 C228 H22J 110.2 . . ?
C223 C228 H22K 110.2 . . ?
C227 C228 H22K 110.2 . . ?
H22J C228 H22K 108.5 . . ?
C225 C226 C227 115(6) . . ?
C225 C226 H22L 108.5 . . ?
C227 C226 H22L 108.5 . . ?
C225 C226 H22M 108.5 . . ?
C227 C226 H22M 108.5 . . ?
H22L C226 H22M 107.5 . . ?
C228 C227 C226 110(5) . . ?
C228 C227 H22N 109.6 . . ?
C226 C227 H22N 109.6 . . ?
C228 C227 H22O 109.6 . . ?
C226 C227 H22O 109.6 . . ?
H22N C227 H22O 108.1 . . ?
C43A C44A H44A 109.5 . . ?
C43A C44A H44B 109.5 . . ?
H44A C44A H44B 109.5 . . ?
C43A C44A H44C 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
C43B C44B H44G 113(4) . . ?
C43B C44B H44H 113(4) . . ?
H44G C44B H44H 104(5) . . ?
C43B C44B H44I 114(4) . . ?
H44G C44B H44I 106(5) . . ?
H44H C44B H44I 105(4) . . ?
C16 O6 C17 115.8(9) . . ?
C70 O18 C71 114.6(9) . . ?
C61 C59 C57 118.1(9) . . ?
C61 C59 C47 120.2(11) . . ?
C57 C59 C47 121.0(10) . . ?
C14 C13 C11 116.7(10) . . ?
C14 C13 C25 119.0(10) . . ?
C11 C13 C25 124.2(10) . . ?
C84 O22 C85 115.8(11) . . ?
C132 C131 C133 118.1(9) . . ?
C132 C131 C130 120.8(10) . . ?
C133 C131 C130 120.7(10) . . ?
C62 C61 C59 123.9(9) . . ?
C62 C61 H61 118.0 . . ?
C59 C61 H61 118.0 . . ?
C88 O24 C89 114.3(17) . . ?
C179 C181 C183 119.2(11) . . ?
C179 C181 C169 116.5(12) . . ?
C183 C181 C169 124.3(11) . . ?
C138 O34 C139 119.4(12) . . ?
C176 O44 C177 118.0(10) . . ?
C73 C69 C68 117.8(11) . . ?
C73 C69 C70 122.1(11) . . ?
C68 C69 C70 120.0(11) . . ?
C82 C81 C79 116.7(10) . . ?
C82 C81 C93 117.3(11) . . ?
C79 C81 C93 125.6(10) . . ?
C61 C62 C60 117.0(9) . . ?
C61 C62 C63 124.7(10) . . ?
C60 C62 C63 118.2(10) . . ?
C24 C26 C28 119.4(9) . . ?
C24 C26 H26 120.3 . . ?
C28 C26 H26 120.3 . . ?
C101 C102 C100 119.2(10) . . ?
C101 C102 C4 121.0(10) . . ?
C100 C102 C4 119.6(11) . . ?
C97 C99 C101 122.8(10) . . ?
C97 C99 H99 118.6 . . ?
C101 C99 H99 118.6 . . ?
C68 C67 C65 117.1(10) . . ?
C68 C67 C79 118.6(10) . . ?
C65 C67 C79 122.7(11) . . ?
C74 O20 C75 118.6(11) . . ?
C25 C23 C24 118.2(10) . . ?
C25 C23 C19 121.4(11) . . ?
C24 C23 C19 120.1(11) . . ?
C196 C198 C197 117.7(10) . . ?
C196 C198 C199 121.0(11) . . ?
C197 C198 C199 120.9(11) . . ?
C203 C204 C202 119.1(10) . . ?
C203 C204 C106 121.3(12) . . ?
C202 C204 C106 119.4(13) . . ?
C9 C11 C13 117.7(10) . . ?
C9 C11 C101 118.7(10) . . ?
C13 C11 C101 123.4(10) . . ?
C200 C199 C201 116.5(10) . . ?
C200 C199 C198 122.3(10) . . ?
C201 C199 C198 121.0(11) . . ?
C36 O10 C37 120.5(12) . . ?
C135 C133 C131 121.4(10) . . ?
C135 C133 H133 119.3 . . ?
C131 C133 H133 119.3 . . ?
C31 C29 C30 117.7(10) . . ?
C31 C29 C28 122.3(10) . . ?
C30 C29 C28 119.3(10) . . ?
C141 C137 C136 123.9(13) . . ?
C141 C137 C138 120.3(13) . . ?
C136 C137 C138 115.7(13) . . ?
C5 C4 C3 121.2(11) . . ?
C5 C4 C102 117.4(10) . . ?
C3 C4 C102 121.3(12) . . ?
C59 C57 C58 118.4(9) . . ?
C59 C57 C53 117.6(11) . . ?
C58 C57 C53 123.6(12) . . ?
C169 C170 C171 119.6(12) . . ?
C169 C170 C168 117.9(10) . . ?
C171 C170 C168 122.2(13) . . ?
C66 C64 C63 121.5(10) . . ?
C66 C64 H64 119.2 . . ?
C63 C64 H64 119.2 . . ?
C159 C161 C163 117.3(10) . . ?
C159 C161 C149 119.2(12) . . ?
C163 C161 C149 123.0(13) . . ?
C73 C77 C78 125.0(10) . . ?
C73 C77 C79 118.6(10) . . ?
C78 C77 C79 116.3(12) . . ?
C202 C200 C199 121.1(10) . . ?
C202 C200 H200 119.5 . . ?
C199 C200 H200 119.5 . . ?
C181 C183 C184 119.5(11) . . ?
C181 C183 C195 123.6(12) . . ?
C184 C183 C195 116.7(12) . . ?
C127 C125 C126 119.5(9) . . ?
C127 C125 C121 119.6(11) . . ?
C126 C125 C121 120.8(12) . . ?
C58 C60 C62 120.3(9) . . ?
C58 C60 H60 119.9 . . ?
C62 C60 H60 119.9 . . ?
C26 C24 C23 122.1(9) . . ?
C26 C24 H24 119.0 . . ?
C23 C24 H24 119.0 . . ?
C64 C66 C68 121.6(11) . . ?
C64 C66 H66 119.2 . . ?
C68 C66 H66 119.2 . . ?
C91 C93 C95 117.5(10) . . ?
C91 C93 C81 120.9(11) . . ?
C95 C93 C81 120.9(11) . . ?
C45 C47 C48 121.2(10) . . ?
C45 C47 C59 124.3(10) . . ?
C48 C47 C59 114.4(11) . . ?
C135 C136 C134 120.1(10) . . ?
C135 C136 C137 124.1(13) . . ?
C134 C136 C137 115.8(13) . . ?
C114 C116 C115 116.3(12) . . ?
C114 C116 C117 125.5(12) . . ?
C115 C116 C117 118.2(11) . . ?
C10 C9 C11 119.3(11) . . ?
C10 C9 C5 124.2(12) . . ?
C11 C9 C5 116.4(11) . . ?
C131 C132 C134 122.8(10) . . ?
C131 C132 H132 118.6 . . ?
C134 C132 H132 118.6 . . ?
C102 C101 C99 118.2(10) . . ?
C102 C101 C11 119.5(10) . . ?
C99 C101 C11 121.4(10) . . ?
C96 C95 C93 122.2(10) . . ?
C96 C95 H95 118.9 . . ?
C93 C95 H95 118.9 . . ?
C130 C129 C127 123.6(10) . . ?
C130 C129 H129 118.2 . . ?
C127 C129 H129 118.2 . . ?
C93 C91 C92 120.2(10) . . ?
C93 C91 C87 117.3(11) . . ?
C92 C91 C87 122.0(13) . . ?
C167 C165 C166 117.0(10) . . ?
C167 C165 C164 125.0(10) . . ?
C166 C165 C164 117.8(11) . . ?
C204 C203 C201 119.8(10) . . ?
C204 C203 C113 119.8(11) . . ?
C201 C203 C113 119.6(11) . . ?
C100 C98 C97 120.7(10) . . ?
C100 C98 H98 119.7 . . ?
C97 C98 H98 119.7 . . ?
C161 C159 C160 120.3(10) . . ?
C161 C159 C155 118.0(12) . . ?
C160 C159 C155 121.5(12) . . ?
C197 C195 C193 118.5(10) . . ?
C197 C195 C183 121.2(12) . . ?
C193 C195 C183 119.7(12) . . ?
C166 C168 C170 122.7(11) . . ?
C166 C168 H168 118.7 . . ?
C170 C168 H168 118.7 . . ?
C165 C167 C169 123.3(10) . . ?
C165 C167 H167 118.4 . . ?
C169 C167 H167 118.4 . . ?
C94 C96 C95 118.1(10) . . ?
C94 C96 C97 120.3(11) . . ?
C95 C96 C97 121.0(11) . . ?
C168 C166 C165 120.1(11) . . ?
C168 C166 H166 119.9 . . ?
C165 C166 H166 119.9 . . ?
C23 C25 C27 118.9(10) . . ?
C23 C25 C13 117.8(11) . . ?
C27 C25 C13 122.9(10) . . ?
C129 C127 C125 117.7(10) . . ?
C129 C127 C115 122.9(10) . . ?
C125 C127 C115 118.8(10) . . ?
C63 C65 C67 122.4(9) . . ?
C63 C65 H65 118.8 . . ?
C67 C65 H65 118.8 . . ?
C13 C14 C12 119.5(11) . . ?
C13 C14 C15 118.4(10) . . ?
C12 C14 C15 122.0(12) . . ?
C111 C113 C115 118.5(10) . . ?
C111 C113 C203 117.6(10) . . ?
C115 C113 C203 123.1(10) . . ?
C113 C115 C116 119.1(10) . . ?
C113 C115 C127 122.8(10) . . ?
C116 C115 C127 117.6(10) . . ?
C195 C197 C198 121.5(10) . . ?
C195 C197 H197 119.2 . . ?
C198 C197 H197 119.2 . . ?
C4 C5 C9 124.6(10) . . ?
C4 C5 C6 117.8(12) . . ?
C9 C5 C6 117.3(12) . . ?
C69 C73 C77 123.2(10) . . ?
C69 C73 C74 124.0(11) . . ?
C77 C73 C74 112.7(11) . . ?
C194 C193 C189 122.9(14) . . ?
C194 C193 C195 118.2(11) . . ?
C189 C193 C195 118.6(12) . . ?
C170 C169 C167 118.5(11) . . ?
C170 C169 C181 119.8(11) . . ?
C167 C169 C181 120.8(11) . . ?
C133 C135 C136 120.4(10) . . ?
C133 C135 H135 119.8 . . ?
C136 C135 H135 119.8 . . ?
C19 C15 C14 120.9(11) . . ?
C19 C15 C16 118.0(11) . . ?
C14 C15 C16 121.1(11) . . ?
C126 C128 C130 123.3(10) . . ?
C126 C128 H128 118.3 . . ?
C130 C128 H128 118.3 . . ?
C147 C134 C136 121.5(12) . . ?
C147 C134 C132 120.7(13) . . ?
C136 C134 C132 116.7(10) . . ?
C65 C63 C64 116.8(9) . . ?
C65 C63 C62 122.7(10) . . ?
C64 C63 C62 120.1(10) . . ?
C33 C34 C32 120.1(10) . . ?
C33 C34 C35 117.1(12) . . ?
C32 C34 C35 122.2(12) . . ?
C46 C48 C47 119.1(12) . . ?
C46 C48 C49 118.5(13) . . ?
C47 C48 C49 122.4(11) . . ?
C129 C130 C128 116.2(10) . . ?
C129 C130 C131 122.2(10) . . ?
C128 C130 C131 121.4(10) . . ?
C114 C112 C111 116.1(10) . . ?
C114 C112 H112 121.9 . . ?
C111 C112 H112 121.9 . . ?
C151 C155 C159 120.5(13) . . ?
C151 C155 C156 119.5(12) . . ?
C159 C155 C156 118.6(11) . . ?
C99 C97 C98 117.5(10) . . ?
C99 C97 C96 121.4(10) . . ?
C98 C97 C96 120.6(10) . . ?
C15 C19 C23 118.9(10) . . ?
C15 C19 C20 120.5(11) . . ?
C23 C19 C20 120.4(11) . . ?
C39 C43 C44 124.7(12) . . ?
C39 C43 C45 118.2(11) . . ?
C44 C43 C45 117.2(11) . . ?
C47 C45 C43 116.7(10) . . ?
C47 C45 C33 126.0(10) . . ?
C43 C45 C33 116.9(11) . . ?
C83 C87 C91 122.5(12) . . ?
C83 C87 C88 119.7(13) . . ?
C91 C87 C88 116.7(13) . . ?
C194 C196 C198 121.9(10) . . ?
C194 C196 H196 119.1 . . ?
C198 C196 H196 119.1 . . ?
C122 O32 C123 119.2(12) . . ?
C83 C82 C80 121.4(11) . . ?
C83 C82 C81 117.7(11) . . ?
C80 C82 C81 120.9(11) . . ?
C80 C78 C77 123.6(11) . . ?
C80 C78 H78 118.2 . . ?
C77 C78 H78 118.2 . . ?
C218 C217 C222 109.2(10) . . ?
C218 C217 H17Z 109.8 . . ?
C222 C217 H17Z 109.8 . . ?
C218 C217 H17Y 109.8 . . ?
C222 C217 H17Y 109.8 . . ?
H17Z C217 H17Y 108.3 . . ?
C137 C141 C145 121.9(13) . . ?
C137 C141 C142 119.5(15) . . ?
C145 C141 C142 118.3(14) . . ?
C185 C189 C193 120.6(13) . . ?
C185 C189 C190 122.7(13) . . ?
C193 C189 C190 116.7(13) . . ?
C128 C126 C125 119.0(10) . . ?
C128 C126 H126 120.5 . . ?
C125 C126 H126 120.5 . . ?
C220 C219 C218 111.6(10) . . ?
C220 C219 H19Z 109.3 . . ?
C218 C219 H19Z 109.3 . . ?
C220 C219 H19Y 109.3 . . ?
C218 C219 H19Y 109.3 . . ?
H19Z C219 H19Y 108.0 . . ?
C113 C111 C107 118.2(11) . . ?
C113 C111 C112 121.1(11) . . ?
C107 C111 C112 120.7(12) . . ?
C196 C194 C193 121.8(11) . . ?
C196 C194 H194 119.1 . . ?
C193 C194 H194 119.1 . . ?
C203 C201 C199 122.5(10) . . ?
C203 C201 H201 118.8 . . ?
C199 C201 H201 118.8 . . ?
C171 C175 C179 120.4(11) . . ?
C171 C175 C176 121.5(15) . . ?
C179 C175 C176 118.1(14) . . ?
C175 C179 C181 120.0(13) . . ?
C175 C179 C180 125.1(12) . . ?
C181 C179 C180 114.9(13) . . ?
C117 C121 C125 120.1(11) . . ?
C117 C121 C122 117.7(12) . . ?
C125 C121 C122 122.0(12) . . ?
C98 C100 C102 121.0(10) . . ?
C98 C100 H100 119.5 . . ?
C102 C100 H100 119.5 . . ?
C81 C79 C67 121.7(10) . . ?
C81 C79 C77 119.9(10) . . ?
C67 C79 C77 118.3(11) . . ?
C221 C222 C217 113.9(11) . . ?
C221 C222 H22D 108.8 . . ?
C217 C222 H22D 108.8 . . ?
C221 C222 H22E 108.8 . . ?
C217 C222 H22E 108.8 . . ?
H22D C222 H22E 107.7 . . ?
C30 C32 C34 120.1(10) . . ?
C30 C32 H32 119.9 . . ?
C34 C32 H32 119.9 . . ?
C60 C58 C57 121.5(10) . . ?
C60 C58 H58 119.2 . . ?
C57 C58 H58 119.2 . . ?
O19 C74 O20 124.3(12) . . ?
O19 C74 C73 128.3(13) . . ?
O20 C74 C73 107.4(12) . . ?
C66 C68 C67 120.2(10) . . ?
C66 C68 C69 119.3(12) . . ?
C67 C68 C69 120.3(11) . . ?
C150 C149 C147 120.2(11) . . ?
C150 C149 C161 116.2(12) . . ?
C147 C149 C161 123.1(12) . . ?
C87 C83 C82 120.6(10) . . ?
C87 C83 C84 118.3(13) . . ?
C82 C83 C84 121.1(12) . . ?
C94 C92 C91 119.2(11) . . ?
C94 C92 H92 120.4 . . ?
C91 C92 H92 120.4 . . ?
C185 C184 C182 125.5(13) . . ?
C185 C184 C183 118.6(11) . . ?
C182 C184 C183 115.8(14) . . ?
C112 C114 C116 125.2(11) . . ?
C112 C114 H114 117.4 . . ?
C116 C114 H114 117.4 . . ?
C200 C202 C204 120.3(10) . . ?
C200 C202 H202 119.8 . . ?
C204 C202 H202 119.8 . . ?
C10 C12 C14 119.6(12) . . ?
C10 C12 H12 120.2 . . ?
C14 C12 H12 120.2 . . ?
C32 C30 C29 120.3(10) . . ?
C32 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C175 C171 C170 121.2(12) . . ?
C175 C171 C172 119.6(13) . . ?
C170 C171 C172 119.1(13) . . ?
C111 C107 C106 122.9(10) . . ?
C111 C107 C108 120.3(12) . . ?
C106 C107 C108 116.8(12) . . ?
C96 C94 C92 122.0(10) . . ?
C96 C94 H94 119.0 . . ?
C92 C94 H94 119.0 . . ?
C189 C185 C184 121.8(11) . . ?
C189 C185 C186 120.9(16) . . ?
C184 C185 C186 117.2(14) . . ?
C78 C80 C82 118.6(11) . . ?
C78 C80 H80 120.7 . . ?
C82 C80 H80 120.7 . . ?
C134 C147 C149 124.1(12) . . ?
C134 C147 C145 117.3(12) . . ?
C149 C147 C145 118.4(12) . . ?
O44 C177 C178 107.9(10) . . ?
O44 C177 H17F 110.1 . . ?
C178 C177 H17F 110.1 . . ?
O44 C177 H17G 110.1 . . ?
C178 C177 H17G 110.1 . . ?
H17F C177 H17G 108.4 . . ?
O24 C88 O23 120(2) . . ?
O24 C88 C87 117(2) . . ?
O23 C88 C87 123(2) . . ?
C182 C180 C179 122.2(12) . . ?
C182 C180 H180 118.9 . . ?
C179 C180 H180 118.9 . . ?
C141 C145 C146 127.3(14) . . ?
C141 C145 C147 117.4(13) . . ?
C146 C145 C147 115.3(15) . . ?
C44 C46 C48 117.1(12) . . ?
C44 C46 H46 121.4 . . ?
C48 C46 H46 121.4 . . ?
C186 O46 C187 118.4(14) . . ?
C107 C106 C105 121.3(14) . . ?
C107 C106 C204 115.9(11) . . ?
C105 C106 C204 122.8(14) . . ?
C121 C117 C116 122.1(10) . . ?
C121 C117 C118 122.6(13) . . ?
C116 C117 C118 115.0(13) . . ?
C155 C151 C150 120.5(12) . . ?
C155 C151 C152 117.7(15) . . ?
C150 C151 C152 121.8(13) . . ?
C217 C218 C219 110.7(10) . . ?
C217 C218 H18Y 109.5 . . ?
C219 C218 H18Y 109.5 . . ?
C217 C218 H18Z 109.5 . . ?
C219 C218 H18Z 109.5 . . ?
H18Y C218 H18Z 108.1 . . ?
O17 C70 O18 122.2(11) . . ?
O17 C70 C69 125.6(12) . . ?
O18 C70 C69 112.1(12) . . ?
C180 C182 C184 123.3(13) . . ?
C180 C182 H182 118.3 . . ?
C184 C182 H182 118.3 . . ?
C43 C39 C35 121.8(11) . . ?
C43 C39 C40 123.4(14) . . ?
C35 C39 C40 114.7(14) . . ?
C105 O25 C03A 116(2) . . ?
C12 C10 C9 122.9(12) . . ?
C12 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
O1 C3 O2 114.9(15) . . ?
O1 C3 C4 127.2(17) . . ?
O2 C3 C4 117.9(15) . . ?
C46 C44 C43 124.8(12) . . ?
C46 C44 H44 117.6 . . ?
C43 C44 H44 117.6 . . ?
C142 O36 C43A 107(2) . . ?
C142 O36 C43B 107(2) . . ?
C105 O26 C03B 105(2) . . ?
O6 C17 C18 106.5(10) . . ?
O6 C17 H17H 110.4 . . ?
C18 C17 H17H 110.4 . . ?
O6 C17 H17I 110.4 . . ?
C18 C17 H17I 110.4 . . ?
H17H C17 H17I 108.6 . . ?
O47 C190 O48 122.4(15) . . ?
O47 C190 C189 125.0(12) . . ?
O48 C190 C189 112.6(12) . . ?
O41 C172 O42 124.0(14) . . ?
O41 C172 C171 124.0(13) . . ?
O42 C172 C171 112.0(12) . . ?
O33 C138 O34 119.6(16) . . ?
O33 C138 C137 126.8(12) . . ?
O34 C138 C137 113.5(13) . . ?
O24 C89 C90 115.9(13) . . ?
O24 C89 H89A 108.3 . . ?
C90 C89 H89A 108.3 . . ?
O24 C89 H89B 108.3 . . ?
C90 C89 H89B 108.3 . . ?
H89A C89 H89B 107.4 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C39 C35 C34 120.6(11) . . ?
C39 C35 C36 122.6(13) . . ?
C34 C35 C36 116.3(13) . . ?
C108 O28 C109 122.1(17) . . ?
C222 C221 C220 110.3(10) . . ?
C222 C221 H22F 109.6 . . ?
C220 C221 H22F 109.6 . . ?
C222 C221 H22G 109.6 . . ?
C220 C221 H22G 109.6 . . ?
H22F C221 H22G 108.1 . . ?
O9 C36 O10 122.9(16) . . ?
O9 C36 C35 124.1(14) . . ?
O10 C36 C35 112.8(14) . . ?
C148 C146 C145 124.4(14) . . ?
C148 C146 H146 117.8 . . ?
C145 C146 H146 117.8 . . ?
O36 C142 O35 128.8(19) . . ?
O36 C142 C141 114(2) . . ?
O35 C142 C141 116.7(18) . . ?
C219 C220 C221 111.4(11) . . ?
C219 C220 H22H 109.3 . . ?
C221 C220 H22H 109.3 . . ?
C219 C220 H22I 109.3 . . ?
C221 C220 H22I 109.3 . . ?
H22H C220 H22I 108.0 . . ?
O43 C176 O44 122.4(11) . . ?
O43 C176 C175 127.3(12) . . ?
O44 C176 C175 110.2(13) . . ?
C86 C85 O22 111.2(12) . . ?
C86 C85 H85A 109.4 . . ?
O22 C85 H85A 109.4 . . ?
C86 C85 H85B 109.4 . . ?
O22 C85 H85B 109.4 . . ?
H85A C85 H85B 108.0 . . ?
O22 C84 O21 126.7(14) . . ?
O22 C84 C83 116.3(13) . . ?
O21 C84 C83 117.1(16) . . ?
O32 C122 O31 117.0(14) . . ?
O32 C122 C121 117.5(12) . . ?
O31 C122 C121 120.3(15) . . ?
C151 C150 C149 120.5(12) . . ?
C151 C150 C148 122.0(13) . . ?
C149 C150 C148 117.6(14) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C72 C71 O18 108.0(12) . . ?
C72 C71 H71A 110.1 . . ?
O18 C71 H71A 110.1 . . ?
C72 C71 H71B 110.1 . . ?
O18 C71 H71B 110.1 . . ?
H71A C71 H71B 108.4 . . ?
O5 C16 O6 126.7(11) . . ?
O5 C16 C15 122.2(11) . . ?
O6 C16 C15 111.1(10) . . ?
O45 C186 O46 119.9(15) . . ?
O45 C186 C185 123.4(15) . . ?
O46 C186 C185 116.7(13) . . ?
C146 C148 C150 120.6(13) . . ?
C146 C148 H148 119.7 . . ?
C150 C148 H148 119.7 . . ?
O27 C108 O28 123.2(17) . . ?
O27 C108 C107 127.8(16) . . ?
O28 C108 C107 107.7(15) . . ?
C177 C178 H17J 109.5 . . ?
C177 C178 H17K 109.5 . . ?
H17J C178 H17K 109.5 . . ?
C177 C178 H17L 109.5 . . ?
H17J C178 H17L 109.5 . . ?
H17K C178 H17L 109.5 . . ?
O3 C6 O4 117.3(19) . . ?
O3 C6 C5 128.2(18) . . ?
O4 C6 C5 114.2(16) . . ?
O26 C105 O25 117.5(17) . . ?
O26 C105 C106 125(2) . . ?
O25 C105 C106 117(2) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C140 C139 O34 110.9(13) . . ?
C140 C139 H13A 109.5 . . ?
O34 C139 H13A 109.5 . . ?
C140 C139 H13B 109.5 . . ?
O34 C139 H13B 109.5 . . ?
H13A C139 H13B 108.0 . . ?
C17 C18 H18F 109.5 . . ?
C17 C18 H18G 109.5 . . ?
H18F C18 H18G 109.5 . . ?
C17 C18 H18H 109.5 . . ?
H18F C18 H18H 109.5 . . ?
H18G C18 H18H 109.5 . . ?
C139 C140 H14C 109.5 . . ?
C139 C140 H14D 109.5 . . ?
H14C C140 H14D 109.5 . . ?
C139 C140 H14E 109.5 . . ?
H14C C140 H14E 109.5 . . ?
H14D C140 H14E 109.5 . . ?
C124 C123 O32 105.4(14) . . ?
C124 C123 H12D 110.7 . . ?
O32 C123 H12D 110.7 . . ?
C124 C123 H12E 110.7 . . ?
O32 C123 H12E 110.7 . . ?
H12D C123 H12E 108.8 . . ?
C06A C05A C10A 116(2) . . ?
C06A C05A H05A 108.3 . . ?
C10A C05A H05A 108.3 . . ?
C06A C05A H05B 108.3 . . ?
C10A C05A H05B 108.3 . . ?
H05A C05A H05B 107.4 . . ?
C09A C08A C07A 111(2) . . ?
C09A C08A H08A 109.4 . . ?
C07A C08A H08A 109.4 . . ?
C09A C08A H08B 109.4 . . ?
C07A C08A H08B 109.4 . . ?
H08A C08A H08B 108.0 . . ?
C09A C10A C05A 119(2) . . ?
C09A C10A H10C 107.6 . . ?
C05A C10A H10C 107.6 . . ?
C09A C10A H10D 107.6 . . ?
C05A C10A H10D 107.6 . . ?
H10C C10A H10D 107.0 . . ?
C06A C07A C08A 106(2) . . ?
C06A C07A H07A 110.5 . . ?
C08A C07A H07A 110.5 . . ?
C06A C07A H07B 110.5 . . ?
C08A C07A H07B 110.5 . . ?
H07A C07A H07B 108.7 . . ?
C10A C09A C08A 99(2) . . ?
C10A C09A H09A 112.0 . . ?
C08A C09A H09A 112.0 . . ?
C10A C09A H09B 112.0 . . ?
C08A C09A H09B 112.0 . . ?
H09A C09A H09B 109.7 . . ?
C05A C06A C07A 111(2) . . ?
C05A C06A H06A 109.5 . . ?
C07A C06A H06A 109.5 . . ?
C05A C06A H06B 109.5 . . ?
C07A C06A H06B 109.5 . . ?
H06A C06A H06B 108.1 . . ?
C06B C05B C10B 119(2) . . ?
C06B C05B H05C 107.6 . . ?
C10B C05B H05C 107.6 . . ?
C06B C05B H05D 107.6 . . ?
C10B C05B H05D 107.6 . . ?
H05C C05B H05D 107.1 . . ?
C05B C10B C09B 110(2) . . ?
C05B C10B H10E 109.7 . . ?
C09B C10B H10E 109.7 . . ?
C05B C10B H10F 109.7 . . ?
C09B C10B H10F 109.7 . . ?
H10E C10B H10F 108.2 . . ?
C08B C07B C06B 123.1(19) . . ?
C08B C07B H07C 106.6 . . ?
C06B C07B H07C 106.6 . . ?
C08B C07B H07D 106.6 . . ?
C06B C07B H07D 106.6 . . ?
H07C C07B H07D 106.5 . . ?
C10B C09B C08B 117(2) . . ?
C10B C09B H09C 108.1 . . ?
C08B C09B H09C 108.1 . . ?
C10B C09B H09D 108.1 . . ?
C08B C09B H09D 108.1 . . ?
H09C C09B H09D 107.3 . . ?
C05B C06B C07B 99(3) . . ?
C05B C06B H06C 111.9 . . ?
C07B C06B H06C 111.9 . . ?
C05B C06B H06D 111.9 . . ?
C07B C06B H06D 111.9 . . ?
H06C C06B H06D 109.6 . . ?
C07B C08B C09B 112(2) . . ?
C07B C08B H08C 109.2 . . ?
C09B C08B H08C 109.2 . . ?
C07B C08B H08D 109.2 . . ?
C09B C08B H08D 109.2 . . ?
H08C C08B H08D 107.9 . . ?

_refine_diff_density_max         1.027
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.074

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1826374'
_audit_update_record             
;
2018-02-27 deposited with the CCDC.
2018-11-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          'C2 cyclo-tris-[5]helicene'
_chemical_formula_moiety         'C102 H84 O24, 2.5(C H Cl3)'
_chemical_formula_sum            'C104.50 H86.50 Cl7.50 O24'
_chemical_formula_weight         1992.11

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

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

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

_cell_length_a                   15.6031(9)
_cell_length_b                   23.6859(13)
_cell_length_c                   26.9809(15)
_cell_angle_alpha                84.266(2)
_cell_angle_beta                 75.642(3)
_cell_angle_gamma                75.481(3)
_cell_volume                     9343.9(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9793
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      24.90

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_F_000             4132
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.305
_shelx_estimated_absorpt_T_min   0.850
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6817
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II Quasar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            559003
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.386
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             34349
_reflns_number_gt                26765
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Intrinsic Phasing SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
All non-hydrogens were refined anisotropically. Hydrogen atoms were assigned to 
ideal positions and refined isotropically using a riding model. Several ethyl 
chains were found to be disordered. Some of them were refined as disordered over
two positions using EADP, DFIX and SADI constraints/restraints.

The crystal structure contains several lattice chloroform molecules. Four of them were introduced
but one last cannot be modelized properly without using an inappropriate number of constraints. 
Therefore those was treated as a diffuse contribution to the overall scattering without specific 
atom positions by the SQUEEZE procedure in PLATON. 
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1  0.381  0.106  0.681       171        59 ' '
   2  0.619  0.894  0.319       171        59 ' '
_platon_squeeze_void_probe_radius                  1.20
;
_vrf_PLAT051_3                   
;
PROBLEM: Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by .      14.42 %
RESPONSE: The formula is taking into account two additional chloroform molecules 
in the unit cell which were treated as a diffuse contribution to the overall 
scattering without specific atom positions by using the SQUEEZE procedure 
in PLATON.
;
_vrf_PLAT043_3                   
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      59.68 Check  
RESPONSE: The formula is taking into account two additional chloroform molecules 
in the unit cell which were treated as a diffuse contribution to the overall 
scattering without specific atom positions by using the SQUEEZE procedure 
in PLATON.
;
_vrf_PLAT601_3                   
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        178 Ang3 
RESPONSE: This void space is filled by disordered solvent molecules 
which were removed from the refinement and treated as a diffuse 
contribution to the overall scattering without specific atom 
positions by using the SQUEEZE procedure in PLATON. Based on the 
electronic density and the void space volume calculated by PLATON, 
and assuming that only chloroform molecules are present, the 
compound contains 2 additional molecules of chloroform in the unit cell, 
i.e. 0.5 per macrocycle. Nevertheless, the exact nature and 
number of lattice solvent molecules should be taken with care. 
;
_vrf_PLAT220_3                   
;
PROBLEM: Non-Solvent Resd 2   C   Ueq(max)/Ueq(min) Range       7.8 Ratio
RESPONSE: Extremities of ethyl chains were found to be disordered.
;
_vrf_PLAT097_3                   
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       1.82 eA-3  
RESPONSE: The largest residual electronic density is located 
at 1.71 A from C176 and 1.55 A from O43. This position is too 
close to both atoms to be a relevant missing atom.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1494P)²+42.6618P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         34349
_refine_ls_number_parameters     2441
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.1392
_refine_ls_R_factor_gt           0.1155
_refine_ls_wR_factor_ref         0.3148
_refine_ls_wR_factor_gt          0.2976
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.073
_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
C75 C 0.3518(5) 0.2577(5) 0.3610(3) 0.083(3) Uani 1 1 d D . . . .
H75A H 0.3016 0.2420 0.3833 0.100 Uiso 1 1 calc R U . . .
H75B H 0.3273 0.2995 0.3531 0.100 Uiso 1 1 calc R U . . .
C58 C 0.9372(7) 0.2559(4) 0.7057(4) 0.080(3) Uani 1 1 d . . . . .
H58A H 0.9780 0.2588 0.7272 0.120 Uiso 1 1 calc R U . . .
H58B H 0.9030 0.2951 0.6978 0.120 Uiso 1 1 calc R U . . .
H58C H 0.8946 0.2324 0.7241 0.120 Uiso 1 1 calc R U . . .
C57 C 0.9913(5) 0.2277(5) 0.6576(3) 0.081(3) Uani 1 1 d . . . . .
H57A H 1.0265 0.1882 0.6654 0.097 Uiso 1 1 calc R U . . .
H57B H 1.0348 0.2510 0.6390 0.097 Uiso 1 1 calc R U . . .
C76 C 0.3837(7) 0.2279(7) 0.3157(4) 0.129(5) Uani 1 1 d D . . . .
H76A H 0.4164 0.2512 0.2893 0.193 Uiso 1 1 calc R U . . .
H76B H 0.3322 0.2209 0.3046 0.193 Uiso 1 1 calc R U . . .
H76C H 0.4249 0.1904 0.3215 0.193 Uiso 1 1 calc R U . . .
Cl10 Cl 0.8518(4) 0.99914(19) 0.44434(19) 0.1651(18) Uani 1 1 d . . . . .
Cl11 Cl 0.8256(4) 0.9676(2) 0.3472(2) 0.201(3) Uani 1 1 d . . . . .
Cl12 Cl 0.7131(4) 0.9372(3) 0.4488(3) 0.225(3) Uani 1 1 d . . . . .
C208 C 0.8135(7) 0.9521(5) 0.4134(6) 0.109(4) Uani 1 1 d . . . . .
H208 H 0.8588 0.9141 0.4151 0.131 Uiso 1 1 calc R U . . .
Cl5 Cl 0.1147(3) 0.5141(2) 0.99321(17) 0.1457(15) Uani 1 1 d . . . . .
Cl4 Cl 0.1729(3) 0.5727(2) 0.8988(2) 0.1614(16) Uani 1 1 d . . . . .
C206 C 0.0764(9) 0.5561(7) 0.9433(6) 0.135(5) Uani 1 1 d . . . . .
H206 H 0.0514 0.5309 0.9257 0.161 Uiso 1 1 calc R U . . .
C4B C 0.3753(12) 0.8315(6) 0.3217(8) 0.080(4) Uani 0.5 1 d D . P A 2
H4B1 H 0.3395 0.8718 0.3199 0.120 Uiso 0.5 1 calc R U P A 2
H4B2 H 0.3863 0.8222 0.3561 0.120 Uiso 0.5 1 calc R U P A 2
H4B3 H 0.4336 0.8274 0.2966 0.120 Uiso 0.5 1 calc R U P A 2
C3B C 0.3274(6) 0.7933(3) 0.3109(4) 0.083(3) Uani 0.5 1 d D . P A 2
H3B1 H 0.3157 0.8026 0.2763 0.100 Uiso 0.5 1 calc R U P A 2
H3B2 H 0.2682 0.7974 0.3360 0.100 Uiso 0.5 1 calc R U P A 2
C8B C 0.0879(9) 0.5580(7) 0.4018(5) 0.059(3) Uani 0.5 1 d D . P B 2
H8B1 H 0.0247 0.5661 0.3987 0.088 Uiso 0.5 1 calc R U P B 2
H8B2 H 0.1174 0.5170 0.3947 0.088 Uiso 0.5 1 calc R U P B 2
H8B3 H 0.0890 0.5656 0.4367 0.088 Uiso 0.5 1 calc R U P B 2
C8A C 0.0693(8) 0.6058(8) 0.4128(4) 0.059(3) Uani 0.5 1 d D . P C 1
H8A1 H 0.0083 0.6142 0.4062 0.088 Uiso 0.5 1 calc R U P C 1
H8A2 H 0.0770 0.5719 0.4366 0.088 Uiso 0.5 1 calc R U P C 1
H8A3 H 0.0769 0.6397 0.4279 0.088 Uiso 0.5 1 calc R U P C 1
Cl3 Cl 0.52492(16) 0.27717(8) 0.82631(7) 0.0667(5) Uani 1 1 d . . . . .
Cl2 Cl 0.6069(2) 0.37446(13) 0.81937(12) 0.1124(11) Uani 1 1 d . . . . .
Cl1 Cl 0.4576(2) 0.38403(13) 0.77257(10) 0.1174(12) Uani 1 1 d . . . . .
C205 C 0.5546(7) 0.3375(3) 0.7885(3) 0.074(3) Uani 1 1 d . . . . .
H205 H 0.5984 0.3228 0.7561 0.089 Uiso 1 1 calc R U . . .
Cl7 Cl 0.32456(15) 0.10373(10) 0.28183(9) 0.0761(6) Uani 1 1 d . . . . .
Cl8 Cl 0.29782(18) 0.01240(13) 0.22797(9) 0.0937(8) Uani 1 1 d . . . . .
Cl9 Cl 0.2876(2) -0.00126(13) 0.33709(11) 0.1100(10) Uani 1 1 d . . . . .
C207 C 0.2688(5) 0.0472(3) 0.2862(3) 0.062(2) Uani 1 1 d . . . . .
H207 H 0.2020 0.0654 0.2933 0.075 Uiso 1 1 calc R U . . .
O7 O 0.9204(2) 0.20117(16) 0.11221(13) 0.0305(8) Uani 1 1 d . . . . .
O48 O 0.0796(3) 0.13631(15) 0.36345(13) 0.0321(8) Uani 1 1 d . . . . .
O46 O -0.0528(2) 0.14549(15) 0.30353(14) 0.0287(8) Uani 1 1 d . . . . .
O12 O 0.9359(2) 0.55104(14) 0.27360(13) 0.0270(8) Uani 1 1 d . . . . .
O25 O 0.2825(2) 0.42595(15) 0.29242(12) 0.0268(8) Uani 1 1 d . . . . .
O22 O 0.8231(2) 0.59048(16) 0.51987(14) 0.0300(8) Uani 1 1 d . . . . .
O10 O 1.1354(2) 0.41078(15) 0.14788(13) 0.0274(8) Uani 1 1 d . . . . .
O8 O 0.9010(2) 0.13413(15) 0.17695(14) 0.0292(8) Uani 1 1 d . . . . .
O26 O 0.2755(2) 0.46962(14) 0.21462(13) 0.0260(7) Uani 1 1 d . . . . .
O35 O 0.0956(2) 0.02668(17) 0.05431(15) 0.0338(9) Uani 1 1 d . . . . .
O11 O 1.0748(2) 0.50417(15) 0.28452(14) 0.0299(8) Uani 1 1 d . . . . .
O45 O 0.0527(3) 0.06671(15) 0.26912(13) 0.0293(8) Uani 1 1 d . . . . .
O29 O 0.8230(3) -0.06014(18) 0.09336(16) 0.0394(9) Uani 1 1 d . . . . .
O47 O 0.0060(3) 0.23018(16) 0.37634(13) 0.0351(9) Uani 1 1 d . . . . .
O9 O 1.0637(3) 0.50095(15) 0.17456(14) 0.0329(9) Uani 1 1 d . . . . .
C93 C 0.7207(3) 0.6082(2) 0.44077(18) 0.0234(10) Uani 1 1 d . . . . .
O21 O 0.8979(2) 0.50862(18) 0.47787(16) 0.0387(10) Uani 1 1 d . . . . .
O24 O 0.7250(3) 0.70410(16) 0.45606(15) 0.0349(9) Uani 1 1 d . . . . .
O6 O 0.7170(3) 0.14346(17) 0.26450(16) 0.0428(10) Uani 1 1 d . . . . .
O34 O 0.2399(3) -0.15724(17) 0.12989(16) 0.0422(10) Uani 1 1 d . . . . .
C85 C 0.5834(3) 0.47212(19) 0.45848(16) 0.0170(9) Uani 1 1 d . . . . .
H85 H 0.5317 0.4769 0.4445 0.020 Uiso 1 1 calc R U . . .
C87 C 0.6321(3) 0.51594(19) 0.44800(16) 0.0165(9) Uani 1 1 d . . . . .
O40 O 0.5620(3) 0.42889(17) -0.03092(17) 0.0415(10) Uani 1 1 d . . . . .
O32 O 0.6416(3) -0.18717(17) 0.20177(15) 0.0385(9) Uani 1 1 d . . . . .
C13 C 0.5778(3) 0.4719(2) 0.35301(16) 0.0171(9) Uani 1 1 d . . . . .
H13 H 0.6378 0.4657 0.3578 0.021 Uiso 1 1 calc R U . . .
C133 C 0.4843(3) -0.0324(2) 0.12575(17) 0.0235(10) Uani 1 1 d . . . . .
C29 C 0.8968(3) 0.27770(19) 0.20295(17) 0.0178(9) Uani 1 1 d . . . . .
O1 O 0.2922(3) 0.72135(19) 0.39087(15) 0.0461(11) Uani 1 1 d . . . . .
C34 C 0.9769(3) 0.37049(19) 0.21400(16) 0.0176(9) Uani 1 1 d . . . . .
O38 O 0.6803(3) 0.29316(19) 0.02956(15) 0.0396(9) Uani 1 1 d . . . . .
O3 O 0.2607(3) 0.64530(18) 0.30771(15) 0.0386(9) Uani 1 1 d . . . . .
C6 C 0.2827(3) 0.6100(2) 0.34071(17) 0.0249(11) Uani 1 1 d . . . . .
C53 C 0.8033(3) 0.2375(2) 0.49500(17) 0.0229(10) Uani 1 1 d . . . . .
O31 O 0.7134(3) -0.19194(18) 0.11887(15) 0.0484(11) Uani 1 1 d . . . . .
O23 O 0.8516(3) 0.64719(18) 0.40946(15) 0.0398(10) Uani 1 1 d . . . . .
C83 C 0.6070(3) 0.4222(2) 0.48817(16) 0.0180(9) Uani 1 1 d . . . . .
C155 C 0.4681(3) 0.2393(2) -0.03319(16) 0.0196(9) Uani 1 1 d . . . . .
C147 C 0.3812(3) 0.01437(19) 0.06488(18) 0.0205(10) Uani 1 1 d . . . . .
C131 C 0.5227(4) -0.0875(2) 0.14591(19) 0.0271(11) Uani 1 1 d . . . . .
C81 C 0.6157(3) 0.3159(2) 0.49965(16) 0.0185(9) Uani 1 1 d . . . . .
H81 H 0.6604 0.3128 0.5187 0.022 Uiso 1 1 calc R U . . .
C45 C 0.8947(3) 0.3753(2) 0.30453(16) 0.0164(9) Uani 1 1 d . . . . .
C19 C 0.7651(3) 0.31655(19) 0.27224(16) 0.0170(9) Uani 1 1 d . . . . .
C15 C 0.6165(3) 0.3706(2) 0.31963(17) 0.0191(9) Uani 1 1 d . . . . .
O4 O 0.2284(2) 0.58097(19) 0.37229(14) 0.0377(9) Uani 1 1 d . . . . .
O39 O 0.6902(3) 0.36830(19) -0.06951(18) 0.0506(11) Uani 1 1 d . . . . .
C145 C 0.2997(3) 0.0178(2) 0.04850(17) 0.0211(10) Uani 1 1 d . . . . .
C156 C 0.5572(3) 0.2293(2) -0.02442(17) 0.0223(10) Uani 1 1 d . . . . .
C150 C 0.4173(3) 0.0911(2) 0.00110(17) 0.0208(10) Uani 1 1 d . . . . .
C89 C 0.7490(3) 0.5576(2) 0.46707(17) 0.0210(10) Uani 1 1 d . . . . .
C169 C 0.3247(3) 0.3124(2) -0.04928(17) 0.0213(10) Uani 1 1 d . . . . .
C47 C 0.8655(3) 0.34212(19) 0.34937(16) 0.0156(9) Uani 1 1 d . . . . .
H47 H 0.8472 0.3075 0.3464 0.019 Uiso 1 1 calc R U . . .
C88 C 0.7014(3) 0.5119(2) 0.47447(16) 0.0185(9) Uani 1 1 d . . . . .
C43 C 0.9249(3) 0.4255(2) 0.30931(17) 0.0184(9) Uani 1 1 d . . . . .
C77 C 0.5225(3) 0.2694(2) 0.46488(18) 0.0232(10) Uani 1 1 d . . . . .
C188 C 0.1176(3) 0.1321(2) 0.16767(18) 0.0213(10) Uani 1 1 d . . . . .
H188 H 0.0889 0.1006 0.1784 0.026 Uiso 1 1 calc R U . . .
C203 C 0.2659(3) 0.2759(2) 0.21221(16) 0.0187(9) Uani 1 1 d . . . . .
O37 O 0.7592(3) 0.23521(19) -0.03549(17) 0.0443(10) Uani 1 1 d . . . . .
O2 O 0.3821(3) 0.73373(17) 0.31378(18) 0.0493(11) Uani 1 1 d . . . . .
C11 C 0.5167(3) 0.52709(19) 0.36388(16) 0.0173(9) Uani 1 1 d . . . . .
C149 C 0.4399(3) 0.04851(19) 0.03779(17) 0.0189(9) Uani 1 1 d . . . . .
H149 H 0.4984 0.0422 0.0449 0.023 Uiso 1 1 calc R U . . .
C186 C 0.1445(3) 0.1454(2) 0.11623(18) 0.0220(10) Uani 1 1 d . . . . .
H186 H 0.1354 0.1225 0.0919 0.026 Uiso 1 1 calc R U . . .
C31 C 0.8584(3) 0.31532(19) 0.24405(16) 0.0155(9) Uani 1 1 d . . . . .
C135 C 0.4030(3) -0.0271(2) 0.10615(18) 0.0225(10) Uani 1 1 d . . . . .
C99 C 0.6087(3) 0.56720(19) 0.41445(16) 0.0169(9) Uani 1 1 d . . . . .
O28 O 0.4716(3) 0.41475(17) 0.18951(18) 0.0431(10) Uani 1 1 d . . . . .
C16 C 0.5837(3) 0.3204(2) 0.32191(19) 0.0247(10) Uani 1 1 d . . . . .
H16 H 0.5240 0.3202 0.3414 0.030 Uiso 1 1 calc R U . . .
C183 C 0.2567(3) 0.24925(19) 0.02347(16) 0.0187(9) Uani 1 1 d . . . . .
H183 H 0.3050 0.2478 0.0395 0.022 Uiso 1 1 calc R U . . .
C201 C 0.2002(3) 0.24090(19) 0.22567(16) 0.0181(9) Uani 1 1 d . . . . .
O27 O 0.4406(3) 0.41895(18) 0.11267(16) 0.0515(12) Uani 1 1 d . . . . .
C82 C 0.5692(3) 0.37084(19) 0.48627(16) 0.0167(9) Uani 1 1 d . . . . .
C182 C 0.1210(3) 0.2200(2) 0.02240(18) 0.0253(11) Uani 1 1 d . . . . .
H182 H 0.0785 0.1968 0.0363 0.030 Uiso 1 1 calc R U . . .
C39 C 0.9767(3) 0.4499(2) 0.26553(17) 0.0181(9) Uani 1 1 d . . . . .
C192 C 0.0290(3) 0.1184(2) 0.27715(18) 0.0249(11) Uani 1 1 d . . . . .
O5 O 0.7075(3) 0.17743(19) 0.18468(16) 0.0418(10) Uani 1 1 d . . . . .
C84 C 0.6759(3) 0.4197(2) 0.51550(17) 0.0199(9) Uani 1 1 d . . . . .
H84 H 0.6914 0.3872 0.5379 0.024 Uiso 1 1 calc R U . . .
O30 O 0.7936(3) -0.11336(19) 0.16680(16) 0.0429(10) Uani 1 1 d . . . . .
C10 C 0.4038(3) 0.4904(2) 0.33683(17) 0.0236(10) Uani 1 1 d . . . . .
H10 H 0.3442 0.4962 0.3315 0.028 Uiso 1 1 calc R U . . .
C200 C 0.1317(3) 0.2936(2) 0.30441(18) 0.0235(10) Uani 1 1 d . . . . .
H200 H 0.0930 0.2968 0.3378 0.028 Uiso 1 1 calc R U . . .
C12 C 0.4620(3) 0.4366(2) 0.32968(18) 0.0237(10) Uani 1 1 d . . . . .
H12 H 0.4416 0.4053 0.3206 0.028 Uiso 1 1 calc R U . . .
C101 C 0.5413(3) 0.5742(2) 0.38400(16) 0.0180(9) Uani 1 1 d . . . . .
C141 C 0.2424(3) -0.0204(2) 0.07097(18) 0.0222(10) Uani 1 1 d . . . . .
C184 C 0.1918(3) 0.2197(2) 0.04688(17) 0.0194(9) Uani 1 1 d . . . . .
C80 C 0.4933(3) 0.3749(2) 0.46469(17) 0.0207(10) Uani 1 1 d . . . . .
H80 H 0.4590 0.4121 0.4561 0.025 Uiso 1 1 calc R U . . .
C161 C 0.5552(3) 0.3325(2) -0.04283(18) 0.0262(11) Uani 1 1 d . . . . .
C51 C 0.8023(3) 0.2782(2) 0.45289(16) 0.0197(10) Uani 1 1 d . . . . .
H51 H 0.7633 0.2782 0.4309 0.024 Uiso 1 1 calc R U . . .
C181 C 0.2557(3) 0.2822(2) -0.02393(17) 0.0211(10) Uani 1 1 d . . . . .
C116 C 0.4793(3) 0.1805(2) 0.13446(18) 0.0234(10) Uani 1 1 d . . . . .
C17 C 0.7071(3) 0.36717(19) 0.29689(16) 0.0170(9) Uani 1 1 d . . . . .
H17 H 0.7315 0.3999 0.2978 0.020 Uiso 1 1 calc R U . . .
C119 C 0.4821(3) 0.0740(2) 0.13029(17) 0.0211(10) Uani 1 1 d . . . . .
H119 H 0.4183 0.0839 0.1331 0.025 Uiso 1 1 calc R U . . .
C79 C 0.5992(3) 0.2645(2) 0.48604(17) 0.0205(10) Uani 1 1 d . . . . .
C157 C 0.5984(3) 0.2775(2) -0.02742(18) 0.0245(10) Uani 1 1 d . . . . .
C68 C 0.6185(4) 0.1582(2) 0.4957(2) 0.0331(12) Uani 1 1 d . . . . .
C167 C 0.4184(3) 0.2984(2) -0.04328(16) 0.0208(10) Uani 1 1 d . . . . .
C104 C 0.2860(3) 0.4238(2) 0.24746(18) 0.0224(10) Uani 1 1 d . . . . .
C1 C 0.4113(3) 0.6414(2) 0.35723(17) 0.0235(10) Uani 1 1 d . . . . .
C115 C 0.3920(3) 0.1984(2) 0.16465(16) 0.0196(9) Uani 1 1 d . . . . .
H115 H 0.3576 0.1702 0.1781 0.023 Uiso 1 1 calc R U . . .
O14 O 0.9287(3) 0.2235(2) 0.62513(17) 0.0486(11) Uani 1 1 d . . . . .
C199 C 0.1416(3) 0.2444(2) 0.27473(17) 0.0192(9) Uani 1 1 d . . . . .
C146 C 0.2807(3) 0.0580(2) 0.00739(17) 0.0211(10) Uani 1 1 d . . . . .
H146 H 0.2284 0.0591 -0.0051 0.025 Uiso 1 1 calc R U . . .
O19 O 0.3644(3) 0.1914(2) 0.4476(2) 0.0592(13) Uani 1 1 d . . . . .
C100 C 0.5319(4) 0.6797(2) 0.37817(19) 0.0280(11) Uani 1 1 d . . . . .
H100 H 0.5014 0.7182 0.3700 0.034 Uiso 1 1 calc R U . . .
C46 C 0.8811(3) 0.4135(2) 0.40145(18) 0.0226(10) Uani 1 1 d . . . . .
H46 H 0.8722 0.4279 0.4344 0.027 Uiso 1 1 calc R U . . .
C152 C 0.5606(3) 0.1270(2) -0.00615(18) 0.0236(10) Uani 1 1 d . . . . .
H152 H 0.5907 0.0894 0.0045 0.028 Uiso 1 1 calc R U . . .
C25 C 0.8550(3) 0.2315(2) 0.19858(17) 0.0194(9) Uani 1 1 d . . . . .
C190 C 0.1320(3) 0.16457(19) 0.20502(16) 0.0183(9) Uani 1 1 d . . . . .
C103 C 0.3061(3) 0.3677(2) 0.22041(17) 0.0214(10) Uani 1 1 d . . . . .
C40 C 1.0042(3) 0.5046(2) 0.27365(18) 0.0242(11) Uani 1 1 d . . . . .
C187 C 0.2097(3) 0.22046(19) 0.13547(17) 0.0180(9) Uani 1 1 d . . . . .
H187 H 0.2431 0.2497 0.1244 0.022 Uiso 1 1 calc R U . . .
C142 C 0.1569(4) -0.0161(2) 0.05256(19) 0.0281(11) Uani 1 1 d . . . . .
C97 C 0.6464(3) 0.6155(2) 0.41630(17) 0.0214(10) Uani 1 1 d . . . . .
C148 C 0.3352(3) 0.0946(2) -0.01431(18) 0.0227(10) Uani 1 1 d . . . . .
H148 H 0.3185 0.1228 -0.0400 0.027 Uiso 1 1 calc R U . . .
O20 O 0.4249(3) 0.2521(2) 0.38874(16) 0.0559(13) Uani 1 1 d . . . . .
C35 C 1.0087(3) 0.4214(2) 0.22009(16) 0.0181(9) Uani 1 1 d . . . . .
C9 C 0.4305(3) 0.5376(2) 0.35189(16) 0.0208(10) Uani 1 1 d . . . . .
C21 C 0.7757(3) 0.2259(2) 0.23195(18) 0.0211(10) Uani 1 1 d . . . . .
O36 O 0.1619(3) -0.06521(17) 0.03133(17) 0.0479(11) Uani 1 1 d . . . . .
C30 C 0.9753(3) 0.2891(2) 0.16637(18) 0.0227(10) Uani 1 1 d . . . . .
H30 H 1.0042 0.2635 0.1390 0.027 Uiso 1 1 calc R U . . .
C137 C 0.2669(3) -0.0629(2) 0.10708(18) 0.0240(10) Uani 1 1 d . . . . .
C123 C 0.6681(3) -0.0603(2) 0.13577(19) 0.0264(11) Uani 1 1 d . . . . .
C153 C 0.4325(3) 0.1901(2) -0.03254(16) 0.0197(10) Uani 1 1 d . . . . .
H153 H 0.3788 0.1948 -0.0446 0.024 Uiso 1 1 calc R U . . .
C5 C 0.3757(3) 0.5962(2) 0.35153(16) 0.0221(10) Uani 1 1 d . . . . .
C107 C 0.3770(3) 0.3563(2) 0.17891(18) 0.0233(10) Uani 1 1 d . . . . .
C154 C 0.6027(3) 0.1716(2) -0.01245(18) 0.0240(10) Uani 1 1 d . . . . .
H154 H 0.6636 0.1641 -0.0088 0.029 Uiso 1 1 calc R U . . .
O16 O 0.8722(4) 0.10139(19) 0.64133(16) 0.0604(14) Uani 1 1 d . . . . .
C86 C 0.7189(3) 0.4640(2) 0.50926(17) 0.0203(10) Uani 1 1 d . . . . .
H86 H 0.7622 0.4628 0.5289 0.024 Uiso 1 1 calc R U . . .
C67 C 0.6554(4) 0.2069(2) 0.49563(18) 0.0256(11) Uani 1 1 d . . . . .
C170 C 0.2979(4) 0.3623(2) -0.08102(19) 0.0284(11) Uani 1 1 d . . . . .
C189 C 0.1855(3) 0.20582(19) 0.18851(17) 0.0182(9) Uani 1 1 d . . . . .
C112 C 0.4905(3) 0.2818(2) 0.12237(19) 0.0263(11) Uani 1 1 d . . . . .
H112 H 0.5234 0.3102 0.1066 0.032 Uiso 1 1 calc R U . . .
C90 C 0.8320(3) 0.5486(2) 0.48846(18) 0.0246(11) Uani 1 1 d . . . . .
C65 C 0.7430(3) 0.1978(2) 0.50883(17) 0.0251(11) Uani 1 1 d . . . . .
C151 C 0.4726(3) 0.1353(2) -0.01512(16) 0.0199(10) Uani 1 1 d . . . . .
O42 O 0.2435(4) 0.4263(2) -0.17642(19) 0.0606(13) Uani 1 1 d . . . . .
C49 C 0.8566(3) 0.3180(2) 0.44289(16) 0.0204(10) Uani 1 1 d . . . . .
O33 O 0.1205(3) -0.08116(19) 0.14415(16) 0.0441(10) Uani 1 1 d . . . . .
O15 O 0.8988(4) 0.03834(19) 0.57860(18) 0.0597(14) Uani 1 1 d . . . . .
C78 C 0.4698(3) 0.3261(2) 0.45641(18) 0.0240(10) Uani 1 1 d . . . . .
H78 H 0.4161 0.3299 0.4445 0.029 Uiso 1 1 calc R U . . .
C180 C 0.1143(3) 0.2538(2) -0.02138(19) 0.0296(11) Uani 1 1 d . . . . .
H180 H 0.0659 0.2543 -0.0371 0.036 Uiso 1 1 calc R U . . .
C191 C 0.0877(3) 0.1610(2) 0.25861(18) 0.0211(10) Uani 1 1 d . . . . .
C14 C 0.5528(3) 0.4269(2) 0.33565(16) 0.0185(9) Uani 1 1 d . . . . .
C204 C 0.2494(3) 0.3271(2) 0.23924(17) 0.0202(10) Uani 1 1 d . . . . .
C44 C 0.9109(3) 0.4460(2) 0.35919(18) 0.0216(10) Uani 1 1 d . . . . .
H44 H 0.9225 0.4827 0.3630 0.026 Uiso 1 1 calc R U . . .
C122 C 0.6229(3) -0.0001(2) 0.12860(18) 0.0251(11) Uani 1 1 d . . . . .
C20 C 0.7260(3) 0.2701(2) 0.26831(17) 0.0205(10) Uani 1 1 d . . . . .
C175 C 0.1620(4) 0.3317(3) -0.0842(2) 0.0382(14) Uani 1 1 d . . . . .
C127 C 0.6179(3) -0.1013(2) 0.14854(18) 0.0256(11) Uani 1 1 d . . . . .
C118 C 0.6216(4) 0.1023(2) 0.1256(2) 0.0284(11) Uani 1 1 d . . . . .
H118 H 0.6536 0.1321 0.1231 0.034 Uiso 1 1 calc R U . . .
C54 C 0.8688(3) 0.2348(2) 0.52399(18) 0.0297(12) Uani 1 1 d . . . . .
C111 C 0.4056(3) 0.2994(2) 0.15719(17) 0.0216(10) Uani 1 1 d . . . . .
C48 C 0.8631(3) 0.3589(2) 0.39720(16) 0.0185(9) Uani 1 1 d . . . . .
C113 C 0.3532(3) 0.2581(2) 0.17585(17) 0.0197(9) Uani 1 1 d . . . . .
C195 C 0.0918(3) 0.2000(2) 0.29173(16) 0.0188(9) Uani 1 1 d . . . . .
C179 C 0.1770(4) 0.2877(2) -0.04361(18) 0.0283(11) Uani 1 1 d . . . . .
C138 C 0.2006(4) -0.1004(2) 0.12920(19) 0.0283(11) Uani 1 1 d . . . . .
C102 C 0.4962(3) 0.6320(2) 0.37252(17) 0.0219(10) Uani 1 1 d . . . . .
C202 C 0.1780(3) 0.3358(2) 0.28479(17) 0.0235(10) Uani 1 1 d . . . . .
H202 H 0.1624 0.3716 0.3016 0.028 Uiso 1 1 calc R U . . .
C59 C 0.8451(4) 0.1415(2) 0.5623(2) 0.0358(13) Uani 1 1 d . . . . .
C117 C 0.5263(3) 0.1178(2) 0.12948(17) 0.0234(10) Uani 1 1 d . . . . .
C74 C 0.4211(4) 0.2187(3) 0.4312(2) 0.0377(14) Uani 1 1 d . . . . .
C26 C 0.8964(3) 0.1888(2) 0.15694(18) 0.0218(10) Uani 1 1 d . . . . .
C73 C 0.4978(4) 0.2174(2) 0.4566(2) 0.0314(12) Uani 1 1 d . . . . .
O44 O 0.0032(3) 0.3543(2) -0.0780(2) 0.0594(13) Uani 1 1 d . U . . .
O18 O 0.5312(4) 0.09292(19) 0.42380(18) 0.0588(14) Uani 1 1 d . . . . .
C105 C 0.2614(4) 0.5264(2) 0.2351(2) 0.0316(12) Uani 1 1 d . . . . .
H10A H 0.3203 0.5337 0.2369 0.038 Uiso 1 1 calc R U . . .
H10B H 0.2216 0.5282 0.2701 0.038 Uiso 1 1 calc R U . . .
C33 C 0.9081(3) 0.35467(18) 0.25379(16) 0.0144(9) Uani 1 1 d . . . . .
C168 C 0.3520(4) 0.4040(2) -0.09319(19) 0.0308(12) Uani 1 1 d . . . . .
H168 H 0.3334 0.4379 -0.1135 0.037 Uiso 1 1 calc R U . . .
C32 C 1.0089(3) 0.3353(2) 0.17006(17) 0.0209(10) Uani 1 1 d . . . . .
H32 H 1.0553 0.3448 0.1427 0.025 Uiso 1 1 calc R U . . .
O17 O 0.4748(4) 0.0839(2) 0.5084(2) 0.0701(16) Uani 1 1 d . . . . .
C36 C 1.0712(3) 0.4486(2) 0.17811(17) 0.0236(10) Uani 1 1 d . . . . .
C128 C 0.6637(4) -0.1647(2) 0.1542(2) 0.0317(12) Uani 1 1 d . . . . .
C121 C 0.5291(3) 0.0146(2) 0.12707(17) 0.0213(10) Uani 1 1 d . . . . .
C2 C 0.3539(4) 0.7034(2) 0.3561(2) 0.0312(12) Uani 1 1 d . . . . .
C136 C 0.3506(3) -0.0691(2) 0.12291(18) 0.0238(10) Uani 1 1 d . . . . .
C18 C 0.6358(3) 0.2713(2) 0.29657(18) 0.0239(10) Uani 1 1 d . . . . .
H18 H 0.6114 0.2381 0.2980 0.029 Uiso 1 1 calc R U . . .
C114 C 0.5261(3) 0.2244(2) 0.11098(19) 0.0266(11) Uani 1 1 d . . . . .
H114 H 0.5829 0.2136 0.0871 0.032 Uiso 1 1 calc R U . . .
C196 C 0.0519(3) 0.1923(2) 0.34844(18) 0.0242(10) Uani 1 1 d . . . . .
C37 C 1.1982(4) 0.4366(2) 0.10742(19) 0.0310(12) Uani 1 1 d . . . . .
H37A H 1.2390 0.4521 0.1224 0.037 Uiso 1 1 calc R U . . .
H37B H 1.1637 0.4689 0.0887 0.037 Uiso 1 1 calc R U . . .
C132 C 0.4693(4) -0.1289(2) 0.1610(2) 0.0334(12) Uani 1 1 d . . . . .
H132 H 0.4940 -0.1652 0.1765 0.040 Uiso 1 1 calc R U . . .
C165 C 0.4669(3) 0.3432(2) -0.05313(17) 0.0240(10) Uani 1 1 d . . . . .
C27 C 0.9230(4) 0.0883(3) 0.1399(3) 0.0455(16) Uani 1 1 d . . . . .
H27A H 0.9820 0.0884 0.1156 0.055 Uiso 1 1 calc R U . . .
H27B H 0.8752 0.0946 0.1204 0.055 Uiso 1 1 calc R U . . .
C50 C 0.9142(3) 0.3179(3) 0.47607(18) 0.0291(11) Uani 1 1 d . . . . .
H50 H 0.9478 0.3471 0.4716 0.035 Uiso 1 1 calc R U . . .
C94 C 0.7743(4) 0.6548(2) 0.43335(19) 0.0273(11) Uani 1 1 d . . . . .
C98 C 0.6089(4) 0.6711(2) 0.39509(19) 0.0262(11) Uani 1 1 d . . . . .
H98 H 0.6382 0.7022 0.3928 0.031 Uiso 1 1 calc R U . . .
C69 C 0.5413(4) 0.1643(2) 0.4745(2) 0.0351(13) Uani 1 1 d . . . . .
C55 C 0.8847(4) 0.1857(3) 0.55992(18) 0.0321(13) Uani 1 1 d . . . . .
C52 C 0.9215(4) 0.2760(3) 0.51458(19) 0.0333(13) Uani 1 1 d . . . . .
H52 H 0.9632 0.2750 0.5352 0.040 Uiso 1 1 calc R U . . .
C134 C 0.3835(4) -0.1182(2) 0.1538(2) 0.0313(12) Uani 1 1 d . . . . .
H134 H 0.3451 -0.1435 0.1696 0.038 Uiso 1 1 calc R U . . .
C63 C 0.7730(4) 0.1452(2) 0.53653(19) 0.0316(12) Uani 1 1 d . . . . .
C185 C 0.1861(3) 0.1934(2) 0.09923(17) 0.0197(9) Uani 1 1 d . . . . .
C166 C 0.4282(4) 0.3971(2) -0.07691(19) 0.0300(12) Uani 1 1 d . . . . .
H166 H 0.4573 0.4286 -0.0812 0.036 Uiso 1 1 calc R U . . .
C171 C 0.2169(4) 0.3697(3) -0.0988(2) 0.0360(13) Uani 1 1 d D . . . .
C108 C 0.4323(4) 0.4004(2) 0.1558(2) 0.0324(12) Uani 1 1 d . . . . .
C124 C 0.7704(4) -0.0770(2) 0.1285(2) 0.0308(12) Uani 1 1 d . . . . .
C22 C 0.7299(3) 0.1800(2) 0.2235(2) 0.0288(12) Uani 1 1 d . . . . .
C158 C 0.6892(4) 0.2671(2) -0.0134(2) 0.0310(12) Uani 1 1 d . . . . .
C120 C 0.6679(4) 0.0451(2) 0.1255(2) 0.0313(12) Uani 1 1 d . . . . .
H120 H 0.7316 0.0357 0.1233 0.038 Uiso 1 1 calc R U . . .
C91 C 0.9022(4) 0.5887(3) 0.5405(2) 0.0425(15) Uani 1 1 d . . . . .
H91A H 0.9464 0.6070 0.5154 0.051 Uiso 1 1 calc R U . . .
H91B H 0.9327 0.5478 0.5476 0.051 Uiso 1 1 calc R U . . .
C64 C 0.7288(5) 0.0985(3) 0.5392(2) 0.0463(16) Uani 1 1 d . . . . .
H64 H 0.7493 0.0631 0.5571 0.056 Uiso 1 1 calc R U . . .
C38 C 1.2523(4) 0.3891(3) 0.0719(2) 0.0412(14) Uani 1 1 d . . . . .
H38A H 1.2880 0.3581 0.0905 0.062 Uiso 1 1 calc R U . . .
H38B H 1.2934 0.4050 0.0435 0.062 Uiso 1 1 calc R U . . .
H38C H 1.2110 0.3730 0.0584 0.062 Uiso 1 1 calc R U . . .
O43 O 0.0945(4) 0.3378(3) -0.1542(2) 0.0731(16) Uani 1 1 d . U . . .
C41 C 0.9509(4) 0.6063(2) 0.2844(2) 0.0401(14) Uani 1 1 d . . . . .
H41A H 1.0022 0.6163 0.2581 0.048 Uiso 1 1 calc R U . . .
H41B H 0.9654 0.6038 0.3183 0.048 Uiso 1 1 calc R U . . .
C176 C 0.0834(5) 0.3381(4) -0.1096(2) 0.0550(19) Uani 1 1 d . U . . .
C66 C 0.6598(5) 0.1033(2) 0.5172(2) 0.0445(15) Uani 1 1 d . . . . .
H66 H 0.6374 0.0699 0.5158 0.053 Uiso 1 1 calc R U . . .
C162 C 0.6089(4) 0.3785(2) -0.0499(2) 0.0295(11) Uani 1 1 d . . . . .
C56 C 0.9560(4) 0.1841(3) 0.5900(2) 0.0493(18) Uani 1 1 d . . . . .
C193 C -0.1138(4) 0.1086(3) 0.3286(2) 0.0405(14) Uani 1 1 d . . . . .
H19A H -0.0813 0.0750 0.3470 0.049 Uiso 1 1 calc R U . . .
H19B H -0.1374 0.0936 0.3031 0.049 Uiso 1 1 calc R U . . .
C163 C 0.6147(5) 0.4729(3) -0.0337(3) 0.0467(15) Uani 1 1 d . . . . .
H16A H 0.5741 0.5124 -0.0334 0.056 Uiso 1 1 calc R U . . .
H16B H 0.6622 0.4696 -0.0660 0.056 Uiso 1 1 calc R U . . .
O41 O 0.1137(4) 0.4577(3) -0.1209(3) 0.0874(19) Uani 1 1 d . . . . .
C95 C 0.7687(5) 0.7532(3) 0.4473(3) 0.0487(17) Uani 1 1 d . . . . .
H95A H 0.8018 0.7546 0.4110 0.058 Uiso 1 1 calc R U . . .
H95B H 0.7211 0.7899 0.4538 0.058 Uiso 1 1 calc R U . . .
O13 O 1.0287(4) 0.1518(3) 0.5821(2) 0.091(2) Uani 1 1 d . . . . .
C60 C 0.8745(5) 0.0869(3) 0.5941(2) 0.0461(16) Uani 1 1 d . . . . .
C70 C 0.5098(5) 0.1100(3) 0.4716(3) 0.0481(16) Uani 1 1 d . . . . .
C197 C 0.0482(5) 0.1211(3) 0.4176(2) 0.0525(18) Uani 1 1 d . . . . .
H19C H -0.0137 0.1453 0.4308 0.063 Uiso 1 1 calc R U . . .
H19D H 0.0448 0.0796 0.4216 0.063 Uiso 1 1 calc R U . . .
C92 C 0.8699(4) 0.6210(3) 0.5882(2) 0.0500(17) Uani 1 1 d . . . . .
H92A H 0.8412 0.6617 0.5806 0.075 Uiso 1 1 calc R U . . .
H92B H 0.9216 0.6198 0.6031 0.075 Uiso 1 1 calc R U . . .
H92C H 0.8255 0.6030 0.6126 0.075 Uiso 1 1 calc R U . . .
C129 C 0.6816(4) -0.2494(3) 0.2081(3) 0.0466(16) Uani 1 1 d . . . . .
H12A H 0.6669 -0.2716 0.1833 0.056 Uiso 1 1 calc R U . . .
H12B H 0.7486 -0.2564 0.2018 0.056 Uiso 1 1 calc R U . . .
C159 C 0.7624(5) 0.2862(4) 0.0480(3) 0.0546(18) Uani 1 1 d . . . . .
H15A H 0.8045 0.3076 0.0248 0.066 Uiso 1 1 calc R U . . .
H15B H 0.7939 0.2444 0.0496 0.066 Uiso 1 1 calc R U . . .
C7A C 0.1346(4) 0.5941(4) 0.3667(2) 0.057(2) Uani 0.5 1 d D . P C 1
H7A1 H 0.1252 0.6282 0.3426 0.068 Uiso 0.5 1 calc R U P C 1
H7A2 H 0.1253 0.5605 0.3513 0.068 Uiso 0.5 1 calc R U P C 1
C7B C 0.1346(4) 0.5941(4) 0.3667(2) 0.057(2) Uani 0.5 1 d D . P B 2
H7B1 H 0.1052 0.6356 0.3734 0.068 Uiso 0.5 1 calc R U P B 2
H7B2 H 0.1336 0.5868 0.3313 0.068 Uiso 0.5 1 calc R U P B 2
C139 C 0.1784(6) -0.1955(3) 0.1519(3) 0.0566(19) Uani 1 1 d . . . . .
H13A H 0.1314 -0.1768 0.1812 0.068 Uiso 1 1 calc R U . . .
H13B H 0.1476 -0.2024 0.1259 0.068 Uiso 1 1 calc R U . . .
C174 C 0.2737(6) 0.4615(4) -0.2633(3) 0.081(3) Uani 1 1 d . . . . .
H17X H 0.3348 0.4639 -0.2617 0.121 Uiso 1 1 calc R U . . .
H17Y H 0.2522 0.4905 -0.2888 0.121 Uiso 1 1 calc R U . . .
H17Z H 0.2758 0.4224 -0.2731 0.121 Uiso 1 1 calc R U . . .
C194 C -0.1911(4) 0.1458(3) 0.3660(3) 0.0483(16) Uani 1 1 d . . . . .
H19E H -0.1672 0.1589 0.3919 0.072 Uiso 1 1 calc R U . . .
H19F H -0.2352 0.1227 0.3826 0.072 Uiso 1 1 calc R U . . .
H19G H -0.2211 0.1798 0.3475 0.072 Uiso 1 1 calc R U . . .
C164 C 0.6583(6) 0.4640(3) 0.0111(3) 0.0609(19) Uani 1 1 d . . . . .
H16C H 0.6139 0.4571 0.0424 0.091 Uiso 1 1 calc R U . . .
H16D H 0.6793 0.4988 0.0144 0.091 Uiso 1 1 calc R U . . .
H16E H 0.7103 0.4301 0.0056 0.091 Uiso 1 1 calc R U . . .
C23 C 0.6749(6) 0.0958(3) 0.2606(3) 0.067(2) Uani 1 1 d . . . . .
H23A H 0.6907 0.0845 0.2246 0.081 Uiso 1 1 calc R U . . .
H23B H 0.6995 0.0614 0.2813 0.081 Uiso 1 1 calc R U . . .
C61 C 0.9102(6) 0.0535(3) 0.6747(3) 0.065(2) Uani 1 1 d . . . . .
H61A H 0.9762 0.0385 0.6607 0.078 Uiso 1 1 calc R U . . .
H61B H 0.8796 0.0210 0.6777 0.078 Uiso 1 1 calc R U . . .
C106 C 0.2174(5) 0.5713(3) 0.1998(2) 0.0462(15) Uani 1 1 d . . . . .
H10C H 0.2603 0.5724 0.1666 0.069 Uiso 1 1 calc R U . . .
H10D H 0.2002 0.6098 0.2147 0.069 Uiso 1 1 calc R U . . .
H10E H 0.1629 0.5610 0.1952 0.069 Uiso 1 1 calc R U . . .
C198 C 0.1092(7) 0.1303(6) 0.4472(3) 0.108(4) Uani 1 1 d . . . . .
H19H H 0.1704 0.1062 0.4343 0.162 Uiso 1 1 calc R U . . .
H19I H 0.0871 0.1195 0.4833 0.162 Uiso 1 1 calc R U . . .
H19J H 0.1113 0.1716 0.4441 0.162 Uiso 1 1 calc R U . . .
C42 C 0.8639(5) 0.6521(2) 0.2836(3) 0.0455(15) Uani 1 1 d . . . . .
H42A H 0.8503 0.6542 0.2498 0.068 Uiso 1 1 calc R U . . .
H42B H 0.8714 0.6902 0.2907 0.068 Uiso 1 1 calc R U . . .
H42C H 0.8137 0.6417 0.3098 0.068 Uiso 1 1 calc R U . . .
C173 C 0.2110(6) 0.4734(3) -0.2126(3) 0.072(3) Uani 1 1 d . . . . .
H17A H 0.1482 0.4737 -0.2143 0.087 Uiso 1 1 calc R U . . .
H17B H 0.2111 0.5119 -0.2013 0.087 Uiso 1 1 calc R U . . .
C28 C 0.9280(5) 0.0314(3) 0.1704(3) 0.060(2) Uani 1 1 d . . . . .
H28A H 0.9753 0.0258 0.1897 0.090 Uiso 1 1 calc R U . . .
H28B H 0.9428 -0.0007 0.1471 0.090 Uiso 1 1 calc R U . . .
H28C H 0.8692 0.0319 0.1943 0.090 Uiso 1 1 calc R U . . .
C24 C 0.5817(7) 0.1114(5) 0.2774(5) 0.127(6) Uani 1 1 d . . . . .
H24A H 0.5657 0.1230 0.3131 0.191 Uiso 1 1 calc R U . . .
H24B H 0.5561 0.0782 0.2752 0.191 Uiso 1 1 calc R U . . .
H24C H 0.5568 0.1442 0.2560 0.191 Uiso 1 1 calc R U . . .
C177 C -0.0759(5) 0.3643(3) -0.1006(4) 0.066(2) Uani 1 1 d . . . . .
H17C H -0.1302 0.3858 -0.0764 0.079 Uiso 1 1 calc R U . . .
H17D H -0.0656 0.3891 -0.1323 0.079 Uiso 1 1 calc R U . . .
C125 C 0.8912(5) -0.1379(3) 0.1597(3) 0.0582(19) Uani 1 1 d . . . . .
H12C H 0.9240 -0.1064 0.1557 0.070 Uiso 1 1 calc R U . . .
H12D H 0.9148 -0.1614 0.1288 0.070 Uiso 1 1 calc R U . . .
C178 C -0.0935(6) 0.3117(4) -0.1127(4) 0.081(3) Uani 1 1 d . . . . .
H17E H -0.0408 0.2908 -0.1376 0.122 Uiso 1 1 calc R U . . .
H17F H -0.1472 0.3210 -0.1273 0.122 Uiso 1 1 calc R U . . .
H17G H -0.1046 0.2870 -0.0814 0.122 Uiso 1 1 calc R U . . .
C96 C 0.8298(6) 0.7496(4) 0.4786(4) 0.085(3) Uani 1 1 d . . . . .
H96A H 0.7983 0.7459 0.5146 0.127 Uiso 1 1 calc R U . . .
H96B H 0.8532 0.7850 0.4732 0.127 Uiso 1 1 calc R U . . .
H96C H 0.8805 0.7155 0.4700 0.127 Uiso 1 1 calc R U . . .
C130 C 0.6444(6) -0.2680(4) 0.2597(3) 0.083(3) Uani 1 1 d . . . . .
H13C H 0.6547 -0.2435 0.2839 0.124 Uiso 1 1 calc R U . . .
H13D H 0.6744 -0.3088 0.2658 0.124 Uiso 1 1 calc R U . . .
H13E H 0.5789 -0.2644 0.2645 0.124 Uiso 1 1 calc R U . . .
C140 C 0.2296(7) -0.2493(4) 0.1685(4) 0.078(3) Uani 1 1 d . . . . .
H14F H 0.2816 -0.2647 0.1406 0.117 Uiso 1 1 calc R U . . .
H14G H 0.1909 -0.2773 0.1783 0.117 Uiso 1 1 calc R U . . .
H14H H 0.2518 -0.2431 0.1980 0.117 Uiso 1 1 calc R U . . .
C126 C 0.9037(6) -0.1757(5) 0.2070(4) 0.103(4) Uani 1 1 d . . . . .
H12E H 0.8944 -0.1509 0.2358 0.155 Uiso 1 1 calc R U . . .
H12F H 0.9655 -0.2007 0.2007 0.155 Uiso 1 1 calc R U . . .
H12G H 0.8594 -0.2001 0.2153 0.155 Uiso 1 1 calc R U . . .
C172 C 0.1882(4) 0.4234(4) -0.1345(3) 0.062(2) Uani 1 1 d D . . . .
C160 C 0.7336(6) 0.3102(4) 0.0998(3) 0.074(2) Uani 1 1 d . . . . .
H16F H 0.6978 0.3504 0.0982 0.111 Uiso 1 1 calc R U . . .
H16G H 0.7876 0.3096 0.1125 0.111 Uiso 1 1 calc R U . . .
H16H H 0.6965 0.2863 0.1231 0.111 Uiso 1 1 calc R U . . .
C3A C 0.3274(6) 0.7933(3) 0.3109(4) 0.083(3) Uani 0.5 1 d D . P A 1
H3A1 H 0.2689 0.7914 0.3039 0.100 Uiso 0.5 1 calc R U P A 1
H3A2 H 0.3134 0.8099 0.3451 0.100 Uiso 0.5 1 calc R U P A 1
C62 C 0.8938(10) 0.0786(4) 0.7258(3) 0.119(5) Uani 1 1 d . . . . .
H62A H 0.9193 0.0486 0.7493 0.178 Uiso 1 1 calc R U . . .
H62B H 0.8282 0.0925 0.7396 0.178 Uiso 1 1 calc R U . . .
H62C H 0.9231 0.1114 0.7221 0.178 Uiso 1 1 calc R U . . .
Cl6 Cl -0.0075(4) 0.6150(2) 0.96194(14) 0.199(3) Uani 1 1 d . . . . .
C10A C 0.580(4) 0.463(4) 0.200(3) 0.11(2) Uani 0.5 1 d D . P D 1
H10F H 0.6145 0.4922 0.1854 0.170 Uiso 0.5 1 calc R U P D 1
H10G H 0.5418 0.4748 0.2339 0.170 Uiso 0.5 1 calc R U P D 1
H10H H 0.6216 0.4251 0.2036 0.170 Uiso 0.5 1 calc R U P D 1
C4A C 0.3649(12) 0.8325(6) 0.2745(7) 0.080(4) Uani 0.5 1 d D . P A 1
H4A1 H 0.3218 0.8707 0.2764 0.120 Uiso 0.5 1 calc R U P A 1
H4A2 H 0.4218 0.8364 0.2814 0.120 Uiso 0.5 1 calc R U P A 1
H4A3 H 0.3772 0.8177 0.2401 0.120 Uiso 0.5 1 calc R U P A 1
C143 C 0.0778(8) -0.0665(4) 0.0148(4) 0.095(4) Uani 1 1 d . . . . .
H14A H 0.0235 -0.0490 0.0412 0.115 Uiso 1 1 calc R U . . .
H14B H 0.0757 -0.0429 -0.0175 0.115 Uiso 1 1 calc R U . . .
C144 C 0.0760(10) -0.1224(5) 0.0076(7) 0.140(6) Uani 1 1 d . . . . .
H14C H 0.1348 -0.1421 -0.0134 0.211 Uiso 1 1 calc R U . . .
H14D H 0.0276 -0.1218 -0.0098 0.211 Uiso 1 1 calc R U . . .
H14E H 0.0644 -0.1434 0.0408 0.211 Uiso 1 1 calc R U . . .
C71 C 0.5065(10) 0.0394(4) 0.4161(4) 0.102(4) Uani 1 1 d . . . . .
H71A H 0.5159 0.0110 0.4448 0.122 Uiso 1 1 calc R U . . .
H71B H 0.5460 0.0217 0.3840 0.122 Uiso 1 1 calc R U . . .
C09A C 0.5252(5) 0.4583(3) 0.1688(4) 0.071(2) Uani 0.5 1 d D . P D 1
H09A H 0.5635 0.4469 0.1345 0.085 Uiso 0.5 1 calc R U P D 1
H09B H 0.4836 0.4967 0.1648 0.085 Uiso 0.5 1 calc R U P D 1
C72 C 0.4076(12) 0.0531(5) 0.4129(6) 0.160(8) Uani 1 1 d . . . . .
H72A H 0.3914 0.0171 0.4077 0.240 Uiso 1 1 calc R U . . .
H72B H 0.3687 0.0702 0.4448 0.240 Uiso 1 1 calc R U . . .
H72C H 0.3987 0.0809 0.3841 0.240 Uiso 1 1 calc R U . . .
C10B C 0.606(4) 0.444(4) 0.184(3) 0.11(2) Uani 0.5 1 d D . P D 2
H10I H 0.6409 0.4729 0.1699 0.170 Uiso 0.5 1 calc R U P D 2
H10J H 0.5934 0.4424 0.2213 0.170 Uiso 0.5 1 calc R U P D 2
H10K H 0.6405 0.4053 0.1712 0.170 Uiso 0.5 1 calc R U P D 2
C09B C 0.5252(5) 0.4583(3) 0.1688(4) 0.071(2) Uani 0.5 1 d D . P D 2
H09C H 0.5375 0.4601 0.1309 0.085 Uiso 0.5 1 calc R U P D 2
H09D H 0.4903 0.4972 0.1811 0.085 Uiso 0.5 1 calc R U P D 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
C75 C76 1.391(11) . ?
C75 O20 1.485(8) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C58 C57 1.481(13) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C57 O14 1.491(8) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
Cl10 C208 1.749(13) . ?
Cl11 C208 1.759(15) . ?
Cl12 C208 1.720(11) . ?
C208 H208 1.0000 . ?
Cl5 C206 1.730(15) . ?
Cl4 C206 1.779(15) . ?
C206 Cl6 1.676(15) . ?
C206 H206 1.0000 . ?
C4B C3B 1.400(16) . ?
C4B H4B1 0.9800 . ?
C4B H4B2 0.9800 . ?
C4B H4B3 0.9800 . ?
C3B O2 1.461(8) . ?
C3B H3B1 0.9900 . ?
C3B H3B2 0.9900 . ?
C8B C7B 1.404(14) . ?
C8B H8B1 0.9800 . ?
C8B H8B2 0.9800 . ?
C8B H8B3 0.9800 . ?
C8A C7A 1.401(10) . ?
C8A H8A1 0.9800 . ?
C8A H8A2 0.9800 . ?
C8A H8A3 0.9800 . ?
Cl3 C205 1.762(8) . ?
Cl2 C205 1.721(10) . ?
Cl1 C205 1.755(10) . ?
C205 H205 1.0000 . ?
Cl7 C207 1.751(9) . ?
Cl8 C207 1.753(8) . ?
Cl9 C207 1.733(7) . ?
C207 H207 1.0000 . ?
O7 C26 1.201(6) . ?
O48 C196 1.343(6) . ?
O48 C197 1.462(6) . ?
O46 C192 1.334(6) . ?
O46 C193 1.451(6) . ?
O12 C40 1.327(6) . ?
O12 C41 1.455(6) . ?
O25 C104 1.206(6) . ?
O22 C90 1.328(6) . ?
O22 C91 1.464(6) . ?
O10 C36 1.327(6) . ?
O10 C37 1.470(6) . ?
O8 C26 1.345(6) . ?
O8 C27 1.468(6) . ?
O26 C104 1.334(6) . ?
O26 C105 1.450(6) . ?
O35 C142 1.203(6) . ?
O11 C40 1.207(6) . ?
O45 C192 1.211(6) . ?
O29 C124 1.198(7) . ?
O47 C196 1.196(6) . ?
O9 C36 1.213(6) . ?
C93 C89 1.361(7) . ?
C93 C97 1.437(7) . ?
C93 C94 1.515(7) . ?
O21 C90 1.207(6) . ?
O24 C94 1.338(6) . ?
O24 C95 1.461(6) . ?
O6 C22 1.341(7) . ?
O6 C23 1.466(7) . ?
O34 C138 1.332(7) . ?
O34 C139 1.462(7) . ?
C85 C83 1.384(6) . ?
C85 C87 1.402(6) . ?
C85 H85 0.9500 . ?
C87 C88 1.416(6) . ?
C87 C99 1.466(6) . ?
O40 C162 1.312(7) . ?
O40 C163 1.467(7) . ?
O32 C128 1.336(7) . ?
O32 C129 1.460(7) . ?
C13 C14 1.381(6) . ?
C13 C11 1.420(6) . ?
C13 H13 0.9500 . ?
C133 C131 1.410(7) . ?
C133 C121 1.462(7) . ?
C133 C135 1.465(7) . ?
C29 C31 1.408(6) . ?
C29 C25 1.434(6) . ?
C29 C30 1.436(7) . ?
O1 C2 1.189(7) . ?
C34 C33 1.412(6) . ?
C34 C32 1.429(6) . ?
C34 C35 1.451(6) . ?
O38 C158 1.328(7) . ?
O38 C159 1.452(7) . ?
O3 C6 1.212(6) . ?
C6 O4 1.317(6) . ?
C6 C5 1.500(7) . ?
C53 C51 1.415(6) . ?
C53 C54 1.420(7) . ?
C53 C65 1.452(7) . ?
O31 C128 1.197(7) . ?
O23 C94 1.196(6) . ?
C83 C84 1.435(6) . ?
C83 C82 1.488(6) . ?
C155 C153 1.408(7) . ?
C155 C156 1.425(7) . ?
C155 C167 1.455(7) . ?
C147 C149 1.396(7) . ?
C147 C145 1.428(7) . ?
C147 C135 1.456(7) . ?
C131 C132 1.408(8) . ?
C131 C127 1.456(7) . ?
C81 C82 1.383(7) . ?
C81 C79 1.406(7) . ?
C81 H81 0.9500 . ?
C45 C43 1.411(6) . ?
C45 C47 1.416(6) . ?
C45 C33 1.449(6) . ?
C19 C20 1.409(6) . ?
C19 C17 1.420(6) . ?
C19 C31 1.461(6) . ?
C15 C17 1.380(7) . ?
C15 C16 1.398(7) . ?
C15 C14 1.481(6) . ?
O4 C7B 1.460(6) . ?
O4 C7A 1.460(6) . ?
O39 C162 1.219(7) . ?
C145 C141 1.420(7) . ?
C145 C146 1.426(7) . ?
C156 C154 1.421(7) . ?
C156 C157 1.430(7) . ?
C150 C149 1.385(7) . ?
C150 C148 1.423(7) . ?
C150 C151 1.484(7) . ?
C89 C88 1.432(7) . ?
C89 C90 1.505(7) . ?
C169 C170 1.425(7) . ?
C169 C181 1.436(7) . ?
C169 C167 1.462(7) . ?
C47 C48 1.377(6) . ?
C47 H47 0.9500 . ?
C88 C86 1.415(7) . ?
C43 C39 1.417(6) . ?
C43 C44 1.424(6) . ?
C77 C78 1.419(7) . ?
C77 C79 1.424(7) . ?
C77 C73 1.433(7) . ?
C188 C186 1.375(7) . ?
C188 C190 1.419(6) . ?
C188 H188 0.9500 . ?
C203 C204 1.413(6) . ?
C203 C201 1.431(7) . ?
C203 C113 1.459(7) . ?
O37 C158 1.213(7) . ?
O2 C2 1.326(7) . ?
O2 C3A 1.461(8) . ?
C11 C9 1.418(6) . ?
C11 C101 1.458(6) . ?
C149 H149 0.9500 . ?
C186 C185 1.429(7) . ?
C186 H186 0.9500 . ?
C31 C33 1.432(6) . ?
C135 C136 1.413(7) . ?
C99 C97 1.422(7) . ?
C99 C101 1.457(6) . ?
O28 C108 1.329(7) . ?
O28 C09B 1.469(8) . ?
O28 C09A 1.469(8) . ?
C16 C18 1.375(7) . ?
C16 H16 0.9500 . ?
C183 C184 1.365(7) . ?
C183 C181 1.432(6) . ?
C183 H183 0.9500 . ?
C201 C199 1.407(6) . ?
C201 C189 1.457(6) . ?
O27 C108 1.188(7) . ?
C82 C80 1.423(6) . ?
C182 C180 1.371(7) . ?
C182 C184 1.419(7) . ?
C182 H182 0.9500 . ?
C39 C35 1.379(6) . ?
C39 C40 1.513(6) . ?
C192 C191 1.499(7) . ?
O5 C22 1.194(7) . ?
C84 C86 1.356(7) . ?
C84 H84 0.9500 . ?
O30 C124 1.339(7) . ?
O30 C125 1.459(7) . ?
C10 C12 1.366(7) . ?
C10 C9 1.412(7) . ?
C10 H10 0.9500 . ?
C200 C202 1.367(7) . ?
C200 C199 1.434(6) . ?
C200 H200 0.9500 . ?
C12 C14 1.425(6) . ?
C12 H12 0.9500 . ?
C101 C102 1.415(7) . ?
C141 C137 1.379(7) . ?
C141 C142 1.512(7) . ?
C184 C185 1.477(6) . ?
C80 C78 1.350(7) . ?
C80 H80 0.9500 . ?
C161 C157 1.383(7) . ?
C161 C165 1.429(7) . ?
C161 C162 1.504(7) . ?
C51 C49 1.383(7) . ?
C51 H51 0.9500 . ?
C181 C179 1.428(7) . ?
C116 C115 1.388(7) . ?
C116 C114 1.427(7) . ?
C116 C117 1.485(7) . ?
C17 H17 0.9500 . ?
C119 C117 1.379(7) . ?
C119 C121 1.414(7) . ?
C119 H119 0.9500 . ?
C79 C67 1.463(7) . ?
C157 C158 1.512(7) . ?
C68 C67 1.412(7) . ?
C68 C69 1.426(9) . ?
C68 C66 1.435(8) . ?
C167 C165 1.419(7) . ?
C104 C103 1.505(6) . ?
C1 C5 1.362(7) . ?
C1 C102 1.443(7) . ?
C1 C2 1.517(7) . ?
C115 C113 1.423(6) . ?
C115 H115 0.9500 . ?
O14 C56 1.314(8) . ?
C199 C195 1.435(7) . ?
C146 C148 1.357(7) . ?
C146 H146 0.9500 . ?
O19 C74 1.198(7) . ?
C100 C98 1.350(7) . ?
C100 C102 1.415(7) . ?
C100 H100 0.9500 . ?
C46 C44 1.360(7) . ?
C46 C48 1.412(7) . ?
C46 H46 0.9500 . ?
C152 C154 1.354(7) . ?
C152 C151 1.416(7) . ?
C152 H152 0.9500 . ?
C25 C21 1.366(7) . ?
C25 C26 1.497(6) . ?
C190 C189 1.409(6) . ?
C190 C191 1.444(6) . ?
C103 C107 1.359(7) . ?
C103 C204 1.441(7) . ?
C187 C185 1.387(6) . ?
C187 C189 1.418(6) . ?
C187 H187 0.9500 . ?
C142 O36 1.323(6) . ?
C97 C98 1.425(7) . ?
C148 H148 0.9500 . ?
O20 C74 1.323(8) . ?
C35 C36 1.507(6) . ?
C9 C5 1.436(7) . ?
C21 C20 1.442(6) . ?
C21 C22 1.505(7) . ?
O36 C143 1.495(9) . ?
C30 C32 1.350(7) . ?
C30 H30 0.9500 . ?
C137 C136 1.441(7) . ?
C137 C138 1.506(7) . ?
C123 C127 1.362(8) . ?
C123 C122 1.441(7) . ?
C123 C124 1.512(7) . ?
C153 C151 1.384(7) . ?
C153 H153 0.9500 . ?
C107 C111 1.443(7) . ?
C107 C108 1.511(7) . ?
C154 H154 0.9500 . ?
O16 C60 1.342(8) . ?
O16 C61 1.475(7) . ?
C86 H86 0.9500 . ?
C67 C65 1.455(8) . ?
C170 C168 1.419(8) . ?
C170 C171 1.425(8) . ?
C112 C114 1.368(7) . ?
C112 C111 1.413(7) . ?
C112 H112 0.9500 . ?
C65 C63 1.423(7) . ?
O42 C172 1.249(8) . ?
O42 C173 1.484(8) . ?
C49 C50 1.416(7) . ?
C49 C48 1.489(6) . ?
O33 C138 1.198(7) . ?
O15 C60 1.200(7) . ?
C78 H78 0.9500 . ?
C180 C179 1.403(8) . ?
C180 H180 0.9500 . ?
C191 C195 1.369(6) . ?
C204 C202 1.432(7) . ?
C44 H44 0.9500 . ?
C122 C120 1.405(8) . ?
C122 C121 1.426(7) . ?
C20 C18 1.420(7) . ?
C175 C171 1.358(8) . ?
C175 C179 1.456(7) . ?
C175 C176 1.516(8) . ?
C127 C128 1.504(7) . ?
C118 C120 1.368(8) . ?
C118 C117 1.419(7) . ?
C118 H118 0.9500 . ?
C54 C52 1.394(8) . ?
C54 C55 1.451(7) . ?
C111 C113 1.407(7) . ?
C195 C196 1.513(6) . ?
C202 H202 0.9500 . ?
C59 C55 1.332(9) . ?
C59 C63 1.443(8) . ?
C59 C60 1.516(8) . ?
C74 C73 1.510(8) . ?
C73 C69 1.374(8) . ?
O44 C176 1.317(8) . ?
O44 C177 1.466(8) . ?
O18 C70 1.328(8) . ?
O18 C71 1.462(8) . ?
C105 C106 1.506(8) . ?
C105 H10A 0.9900 . ?
C105 H10B 0.9900 . ?
C168 C166 1.334(8) . ?
C168 H168 0.9500 . ?
C32 H32 0.9500 . ?
O17 C70 1.200(8) . ?
C136 C134 1.426(7) . ?
C18 H18 0.9500 . ?
C114 H114 0.9500 . ?
C37 C38 1.495(8) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C132 C134 1.357(8) . ?
C132 H132 0.9500 . ?
C165 C166 1.431(7) . ?
C27 C28 1.502(10) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C50 C52 1.369(8) . ?
C50 H50 0.9500 . ?
C98 H98 0.9500 . ?
C69 C70 1.503(8) . ?
C55 C56 1.523(9) . ?
C52 H52 0.9500 . ?
C134 H134 0.9500 . ?
C63 C64 1.430(9) . ?
C166 H166 0.9500 . ?
C171 C172 1.559(8) . ?
C120 H120 0.9500 . ?
C91 C92 1.476(8) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C64 C66 1.328(10) . ?
C64 H64 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
O43 C176 1.174(8) . ?
C41 C42 1.513(9) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C66 H66 0.9500 . ?
C56 O13 1.181(8) . ?
C193 C194 1.512(8) . ?
C193 H19A 0.9900 . ?
C193 H19B 0.9900 . ?
C163 C164 1.500(10) . ?
C163 H16A 0.9900 . ?
C163 H16B 0.9900 . ?
O41 C172 1.233(9) . ?
C95 C96 1.406(11) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C197 C198 1.452(12) . ?
C197 H19C 0.9900 . ?
C197 H19D 0.9900 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C129 C130 1.441(10) . ?
C129 H12A 0.9900 . ?
C129 H12B 0.9900 . ?
C159 C160 1.483(11) . ?
C159 H15A 0.9900 . ?
C159 H15B 0.9900 . ?
C7A H7A1 0.9900 . ?
C7A H7A2 0.9900 . ?
C7B H7B1 0.9900 . ?
C7B H7B2 0.9900 . ?
C139 C140 1.421(11) . ?
C139 H13A 0.9900 . ?
C139 H13B 0.9900 . ?
C174 C173 1.477(14) . ?
C174 H17X 0.9800 . ?
C174 H17Y 0.9800 . ?
C174 H17Z 0.9800 . ?
C194 H19E 0.9800 . ?
C194 H19F 0.9800 . ?
C194 H19G 0.9800 . ?
C164 H16C 0.9800 . ?
C164 H16D 0.9800 . ?
C164 H16E 0.9800 . ?
C23 C24 1.376(13) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C61 C62 1.495(11) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C106 H10C 0.9800 . ?
C106 H10D 0.9800 . ?
C106 H10E 0.9800 . ?
C198 H19H 0.9800 . ?
C198 H19I 0.9800 . ?
C198 H19J 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C173 H17A 0.9900 . ?
C173 H17B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C177 C178 1.424(12) . ?
C177 H17C 0.9900 . ?
C177 H17D 0.9900 . ?
C125 C126 1.509(11) . ?
C125 H12C 0.9900 . ?
C125 H12D 0.9900 . ?
C178 H17E 0.9800 . ?
C178 H17F 0.9800 . ?
C178 H17G 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C130 H13C 0.9800 . ?
C130 H13D 0.9800 . ?
C130 H13E 0.9800 . ?
C140 H14F 0.9800 . ?
C140 H14G 0.9800 . ?
C140 H14H 0.9800 . ?
C126 H12E 0.9800 . ?
C126 H12F 0.9800 . ?
C126 H12G 0.9800 . ?
C160 H16F 0.9800 . ?
C160 H16G 0.9800 . ?
C160 H16H 0.9800 . ?
C3A C4A 1.406(11) . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C10A C09A 1.37(2) . ?
C10A H10F 0.9800 . ?
C10A H10G 0.9800 . ?
C10A H10H 0.9800 . ?
C4A H4A1 0.9800 . ?
C4A H4A2 0.9800 . ?
C4A H4A3 0.9800 . ?
C143 C144 1.365(13) . ?
C143 H14A 0.9900 . ?
C143 H14B 0.9900 . ?
C144 H14C 0.9800 . ?
C144 H14D 0.9800 . ?
C144 H14E 0.9800 . ?
C71 C72 1.518(19) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C09A H09A 0.9900 . ?
C09A H09B 0.9900 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C10B C09B 1.37(2) . ?
C10B H10I 0.9800 . ?
C10B H10J 0.9800 . ?
C10B H10K 0.9800 . ?
C09B H09C 0.9900 . ?
C09B H09D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C76 C75 O20 111.6(7) . . ?
C76 C75 H75A 109.3 . . ?
O20 C75 H75A 109.3 . . ?
C76 C75 H75B 109.3 . . ?
O20 C75 H75B 109.3 . . ?
H75A C75 H75B 108.0 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C58 C57 O14 109.1(6) . . ?
C58 C57 H57A 109.9 . . ?
O14 C57 H57A 109.9 . . ?
C58 C57 H57B 109.9 . . ?
O14 C57 H57B 109.9 . . ?
H57A C57 H57B 108.3 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
Cl12 C208 Cl10 112.0(8) . . ?
Cl12 C208 Cl11 118.7(8) . . ?
Cl10 C208 Cl11 114.1(6) . . ?
Cl12 C208 H208 103.2 . . ?
Cl10 C208 H208 103.2 . . ?
Cl11 C208 H208 103.2 . . ?
Cl6 C206 Cl5 114.1(10) . . ?
Cl6 C206 Cl4 113.7(9) . . ?
Cl5 C206 Cl4 107.5(8) . . ?
Cl6 C206 H206 107.0 . . ?
Cl5 C206 H206 107.0 . . ?
Cl4 C206 H206 107.0 . . ?
C3B C4B H4B1 109.5 . . ?
C3B C4B H4B2 109.5 . . ?
H4B1 C4B H4B2 109.5 . . ?
C3B C4B H4B3 109.5 . . ?
H4B1 C4B H4B3 109.5 . . ?
H4B2 C4B H4B3 109.5 . . ?
C4B C3B O2 108.4(9) . . ?
C4B C3B H3B1 110.0 . . ?
O2 C3B H3B1 110.0 . . ?
C4B C3B H3B2 110.0 . . ?
O2 C3B H3B2 110.0 . . ?
H3B1 C3B H3B2 108.4 . . ?
C7B C8B H8B1 109.5 . . ?
C7B C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
C7B C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
C7A C8A H8A1 109.5 . . ?
C7A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
C7A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
Cl2 C205 Cl1 111.0(5) . . ?
Cl2 C205 Cl3 111.1(5) . . ?
Cl1 C205 Cl3 110.0(5) . . ?
Cl2 C205 H205 108.2 . . ?
Cl1 C205 H205 108.2 . . ?
Cl3 C205 H205 108.2 . . ?
Cl9 C207 Cl7 111.5(5) . . ?
Cl9 C207 Cl8 112.5(5) . . ?
Cl7 C207 Cl8 111.1(4) . . ?
Cl9 C207 H207 107.2 . . ?
Cl7 C207 H207 107.2 . . ?
Cl8 C207 H207 107.2 . . ?
C196 O48 C197 116.7(4) . . ?
C192 O46 C193 116.4(4) . . ?
C40 O12 C41 116.5(4) . . ?
C90 O22 C91 116.2(4) . . ?
C36 O10 C37 115.4(4) . . ?
C26 O8 C27 115.9(4) . . ?
C104 O26 C105 116.3(4) . . ?
C89 C93 C97 121.0(4) . . ?
C89 C93 C94 118.9(4) . . ?
C97 C93 C94 119.9(4) . . ?
C94 O24 C95 115.9(4) . . ?
C22 O6 C23 117.3(5) . . ?
C138 O34 C139 115.3(5) . . ?
C83 C85 C87 123.2(4) . . ?
C83 C85 H85 118.4 . . ?
C87 C85 H85 118.4 . . ?
C85 C87 C88 117.6(4) . . ?
C85 C87 C99 122.5(4) . . ?
C88 C87 C99 119.8(4) . . ?
C162 O40 C163 115.2(5) . . ?
C128 O32 C129 114.8(4) . . ?
C14 C13 C11 122.1(4) . . ?
C14 C13 H13 118.9 . . ?
C11 C13 H13 118.9 . . ?
C131 C133 C121 116.5(4) . . ?
C131 C133 C135 117.4(5) . . ?
C121 C133 C135 126.0(4) . . ?
C31 C29 C25 119.4(4) . . ?
C31 C29 C30 117.4(4) . . ?
C25 C29 C30 123.2(4) . . ?
C33 C34 C32 117.0(4) . . ?
C33 C34 C35 118.2(4) . . ?
C32 C34 C35 124.8(4) . . ?
C158 O38 C159 116.5(5) . . ?
O3 C6 O4 124.9(5) . . ?
O3 C6 C5 123.0(5) . . ?
O4 C6 C5 112.0(4) . . ?
C51 C53 C54 117.4(5) . . ?
C51 C53 C65 123.5(4) . . ?
C54 C53 C65 119.0(4) . . ?
C85 C83 C84 117.6(4) . . ?
C85 C83 C82 120.0(4) . . ?
C84 C83 C82 122.0(4) . . ?
C153 C155 C156 117.3(4) . . ?
C153 C155 C167 122.6(4) . . ?
C156 C155 C167 120.1(4) . . ?
C149 C147 C145 117.7(4) . . ?
C149 C147 C135 122.8(4) . . ?
C145 C147 C135 119.4(4) . . ?
C132 C131 C133 119.3(5) . . ?
C132 C131 C127 121.5(4) . . ?
C133 C131 C127 119.2(5) . . ?
C82 C81 C79 122.4(4) . . ?
C82 C81 H81 118.8 . . ?
C79 C81 H81 118.8 . . ?
C43 C45 C47 118.8(4) . . ?
C43 C45 C33 118.6(4) . . ?
C47 C45 C33 122.0(4) . . ?
C20 C19 C17 117.9(4) . . ?
C20 C19 C31 119.4(4) . . ?
C17 C19 C31 121.9(4) . . ?
C17 C15 C16 118.0(4) . . ?
C17 C15 C14 121.5(4) . . ?
C16 C15 C14 120.1(4) . . ?
C6 O4 C7B 116.0(4) . . ?
C6 O4 C7A 116.0(4) . . ?
C141 C145 C146 121.4(4) . . ?
C141 C145 C147 120.1(4) . . ?
C146 C145 C147 118.3(4) . . ?
C154 C156 C155 119.0(4) . . ?
C154 C156 C157 121.6(4) . . ?
C155 C156 C157 119.4(4) . . ?
C149 C150 C148 117.7(4) . . ?
C149 C150 C151 118.8(4) . . ?
C148 C150 C151 123.0(4) . . ?
C93 C89 C88 121.0(4) . . ?
C93 C89 C90 120.3(4) . . ?
C88 C89 C90 118.7(4) . . ?
C170 C169 C181 116.9(4) . . ?
C170 C169 C167 117.2(4) . . ?
C181 C169 C167 125.8(4) . . ?
C48 C47 C45 121.4(4) . . ?
C48 C47 H47 119.3 . . ?
C45 C47 H47 119.3 . . ?
C86 C88 C87 119.0(4) . . ?
C86 C88 C89 121.8(4) . . ?
C87 C88 C89 119.2(4) . . ?
C45 C43 C39 119.3(4) . . ?
C45 C43 C44 118.5(4) . . ?
C39 C43 C44 121.8(4) . . ?
C78 C77 C79 118.0(4) . . ?
C78 C77 C73 122.7(5) . . ?
C79 C77 C73 119.1(5) . . ?
C186 C188 C190 121.2(4) . . ?
C186 C188 H188 119.4 . . ?
C190 C188 H188 119.4 . . ?
C204 C203 C201 118.3(4) . . ?
C204 C203 C113 118.2(4) . . ?
C201 C203 C113 123.1(4) . . ?
C2 O2 C3A 114.2(6) . . ?
C2 O2 C3B 114.2(6) . . ?
C9 C11 C13 118.4(4) . . ?
C9 C11 C101 118.9(4) . . ?
C13 C11 C101 122.6(4) . . ?
C150 C149 C147 123.3(4) . . ?
C150 C149 H149 118.4 . . ?
C147 C149 H149 118.4 . . ?
C188 C186 C185 120.4(4) . . ?
C188 C186 H186 119.8 . . ?
C185 C186 H186 119.8 . . ?
C29 C31 C33 119.5(4) . . ?
C29 C31 C19 118.1(4) . . ?
C33 C31 C19 122.2(4) . . ?
C136 C135 C147 118.3(4) . . ?
C136 C135 C133 118.5(4) . . ?
C147 C135 C133 122.6(4) . . ?
C97 C99 C101 118.0(4) . . ?
C97 C99 C87 117.7(4) . . ?
C101 C99 C87 123.8(4) . . ?
C108 O28 C09B 113.0(5) . . ?
C108 O28 C09A 113.0(5) . . ?
C18 C16 C15 121.5(4) . . ?
C18 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C184 C183 C181 123.5(4) . . ?
C184 C183 H183 118.3 . . ?
C181 C183 H183 118.3 . . ?
C199 C201 C203 119.5(4) . . ?
C199 C201 C189 118.1(4) . . ?
C203 C201 C189 122.0(4) . . ?
C81 C82 C80 117.9(4) . . ?
C81 C82 C83 119.3(4) . . ?
C80 C82 C83 122.2(4) . . ?
C180 C182 C184 119.8(5) . . ?
C180 C182 H182 120.1 . . ?
C184 C182 H182 120.1 . . ?
C35 C39 C43 121.2(4) . . ?
C35 C39 C40 122.4(4) . . ?
C43 C39 C40 116.0(4) . . ?
O45 C192 O46 125.1(5) . . ?
O45 C192 C191 124.7(5) . . ?
O46 C192 C191 110.3(4) . . ?
C86 C84 C83 119.8(4) . . ?
C86 C84 H84 120.1 . . ?
C83 C84 H84 120.1 . . ?
C124 O30 C125 114.2(5) . . ?
C12 C10 C9 121.4(4) . . ?
C12 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C202 C200 C199 120.2(4) . . ?
C202 C200 H200 119.9 . . ?
C199 C200 H200 119.9 . . ?
C10 C12 C14 120.7(4) . . ?
C10 C12 H12 119.6 . . ?
C14 C12 H12 119.6 . . ?
C102 C101 C99 117.0(4) . . ?
C102 C101 C11 117.1(4) . . ?
C99 C101 C11 125.9(4) . . ?
C137 C141 C145 120.4(4) . . ?
C137 C141 C142 120.6(4) . . ?
C145 C141 C142 119.0(4) . . ?
C183 C184 C182 118.6(4) . . ?
C183 C184 C185 122.6(4) . . ?
C182 C184 C185 118.4(4) . . ?
C78 C80 C82 120.4(4) . . ?
C78 C80 H80 119.8 . . ?
C82 C80 H80 119.8 . . ?
C157 C161 C165 121.2(5) . . ?
C157 C161 C162 115.6(5) . . ?
C165 C161 C162 123.1(5) . . ?
C49 C51 C53 121.9(4) . . ?
C49 C51 H51 119.1 . . ?
C53 C51 H51 119.1 . . ?
C179 C181 C183 115.8(4) . . ?
C179 C181 C169 120.2(4) . . ?
C183 C181 C169 123.8(4) . . ?
C115 C116 C114 118.0(4) . . ?
C115 C116 C117 121.8(4) . . ?
C114 C116 C117 120.1(4) . . ?
C15 C17 C19 122.3(4) . . ?
C15 C17 H17 118.8 . . ?
C19 C17 H17 118.8 . . ?
C117 C119 C121 121.9(4) . . ?
C117 C119 H119 119.0 . . ?
C121 C119 H119 119.0 . . ?
C81 C79 C77 118.2(4) . . ?
C81 C79 C67 121.8(4) . . ?
C77 C79 C67 120.0(4) . . ?
C161 C157 C156 120.2(5) . . ?
C161 C157 C158 121.1(4) . . ?
C156 C157 C158 118.8(4) . . ?
C67 C68 C69 119.9(5) . . ?
C67 C68 C66 118.9(5) . . ?
C69 C68 C66 121.3(5) . . ?
C165 C167 C155 117.8(4) . . ?
C165 C167 C169 118.7(4) . . ?
C155 C167 C169 123.1(4) . . ?
O25 C104 O26 125.7(4) . . ?
O25 C104 C103 123.7(4) . . ?
O26 C104 C103 110.6(4) . . ?
C5 C1 C102 121.7(4) . . ?
C5 C1 C2 119.4(4) . . ?
C102 C1 C2 118.1(4) . . ?
C116 C115 C113 121.3(4) . . ?
C116 C115 H115 119.3 . . ?
C113 C115 H115 119.3 . . ?
C56 O14 C57 119.1(6) . . ?
C201 C199 C200 118.3(4) . . ?
C201 C199 C195 118.4(4) . . ?
C200 C199 C195 123.3(4) . . ?
C148 C146 C145 121.7(4) . . ?
C148 C146 H146 119.1 . . ?
C145 C146 H146 119.1 . . ?
C98 C100 C102 120.8(5) . . ?
C98 C100 H100 119.6 . . ?
C102 C100 H100 119.6 . . ?
C44 C46 C48 121.2(4) . . ?
C44 C46 H46 119.4 . . ?
C48 C46 H46 119.4 . . ?
C154 C152 C151 121.3(4) . . ?
C154 C152 H152 119.3 . . ?
C151 C152 H152 119.3 . . ?
C21 C25 C29 120.7(4) . . ?
C21 C25 C26 118.3(4) . . ?
C29 C25 C26 120.9(4) . . ?
C189 C190 C188 118.5(4) . . ?
C189 C190 C191 118.5(4) . . ?
C188 C190 C191 122.8(4) . . ?
C107 C103 C204 121.2(4) . . ?
C107 C103 C104 119.8(4) . . ?
C204 C103 C104 119.1(4) . . ?
O11 C40 O12 125.3(4) . . ?
O11 C40 C39 123.6(5) . . ?
O12 C40 C39 110.6(4) . . ?
C185 C187 C189 122.0(4) . . ?
C185 C187 H187 119.0 . . ?
C189 C187 H187 119.0 . . ?
O35 C142 O36 124.8(5) . . ?
O35 C142 C141 125.0(5) . . ?
O36 C142 C141 110.0(4) . . ?
C99 C97 C98 119.9(4) . . ?
C99 C97 C93 119.5(4) . . ?
C98 C97 C93 120.6(4) . . ?
C146 C148 C150 120.4(4) . . ?
C146 C148 H148 119.8 . . ?
C150 C148 H148 119.8 . . ?
C74 O20 C75 117.6(5) . . ?
C39 C35 C34 119.7(4) . . ?
C39 C35 C36 116.1(4) . . ?
C34 C35 C36 124.0(4) . . ?
C10 C9 C11 118.6(4) . . ?
C10 C9 C5 121.6(4) . . ?
C11 C9 C5 119.6(4) . . ?
C25 C21 C20 120.9(4) . . ?
C25 C21 C22 119.1(4) . . ?
C20 C21 C22 118.8(4) . . ?
C142 O36 C143 113.9(5) . . ?
C32 C30 C29 121.4(4) . . ?
C32 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
C141 C137 C136 120.9(4) . . ?
C141 C137 C138 116.1(4) . . ?
C136 C137 C138 123.0(4) . . ?
C127 C123 C122 119.3(5) . . ?
C127 C123 C124 121.2(5) . . ?
C122 C123 C124 119.5(5) . . ?
C151 C153 C155 122.8(4) . . ?
C151 C153 H153 118.6 . . ?
C155 C153 H153 118.6 . . ?
C1 C5 C9 119.4(4) . . ?
C1 C5 C6 118.2(4) . . ?
C9 C5 C6 122.2(4) . . ?
C103 C107 C111 120.5(4) . . ?
C103 C107 C108 122.1(4) . . ?
C111 C107 C108 117.4(4) . . ?
C152 C154 C156 121.0(5) . . ?
C152 C154 H154 119.5 . . ?
C156 C154 H154 119.5 . . ?
C60 O16 C61 115.9(5) . . ?
C84 C86 C88 122.1(4) . . ?
C84 C86 H86 118.9 . . ?
C88 C86 H86 118.9 . . ?
C68 C67 C65 118.9(5) . . ?
C68 C67 C79 117.2(5) . . ?
C65 C67 C79 123.7(4) . . ?
C168 C170 C169 118.8(5) . . ?
C168 C170 C171 121.7(5) . . ?
C169 C170 C171 119.5(5) . . ?
C190 C189 C187 118.8(4) . . ?
C190 C189 C201 120.1(4) . . ?
C187 C189 C201 120.0(4) . . ?
C114 C112 C111 120.9(5) . . ?
C114 C112 H112 119.5 . . ?
C111 C112 H112 119.5 . . ?
O21 C90 O22 125.0(4) . . ?
O21 C90 C89 124.0(4) . . ?
O22 C90 C89 111.1(4) . . ?
C63 C65 C53 117.3(5) . . ?
C63 C65 C67 117.5(5) . . ?
C53 C65 C67 125.2(4) . . ?
C153 C151 C152 117.5(4) . . ?
C153 C151 C150 119.3(4) . . ?
C152 C151 C150 122.5(4) . . ?
C172 O42 C173 114.8(6) . . ?
C51 C49 C50 118.7(4) . . ?
C51 C49 C48 124.1(4) . . ?
C50 C49 C48 117.1(4) . . ?
C80 C78 C77 122.2(4) . . ?
C80 C78 H78 118.9 . . ?
C77 C78 H78 118.9 . . ?
C182 C180 C179 121.7(5) . . ?
C182 C180 H180 119.1 . . ?
C179 C180 H180 119.1 . . ?
C195 C191 C190 120.5(4) . . ?
C195 C191 C192 119.5(4) . . ?
C190 C191 C192 119.7(4) . . ?
C13 C14 C12 118.1(4) . . ?
C13 C14 C15 123.8(4) . . ?
C12 C14 C15 118.0(4) . . ?
C203 C204 C202 118.5(4) . . ?
C203 C204 C103 118.7(4) . . ?
C202 C204 C103 122.7(4) . . ?
C46 C44 C43 120.4(4) . . ?
C46 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C120 C122 C121 118.9(4) . . ?
C120 C122 C123 121.5(5) . . ?
C121 C122 C123 119.6(5) . . ?
C19 C20 C18 118.9(4) . . ?
C19 C20 C21 118.7(4) . . ?
C18 C20 C21 122.1(4) . . ?
C171 C175 C179 120.0(5) . . ?
C171 C175 C176 118.6(5) . . ?
C179 C175 C176 121.3(5) . . ?
C123 C127 C131 121.2(4) . . ?
C123 C127 C128 120.4(5) . . ?
C131 C127 C128 117.1(5) . . ?
C120 C118 C117 120.9(5) . . ?
C120 C118 H118 119.6 . . ?
C117 C118 H118 119.6 . . ?
C52 C54 C53 120.1(5) . . ?
C52 C54 C55 121.3(5) . . ?
C53 C54 C55 118.4(5) . . ?
C113 C111 C112 118.9(4) . . ?
C113 C111 C107 119.1(4) . . ?
C112 C111 C107 121.5(4) . . ?
C47 C48 C46 118.5(4) . . ?
C47 C48 C49 122.1(4) . . ?
C46 C48 C49 118.7(4) . . ?
C111 C113 C115 119.1(4) . . ?
C111 C113 C203 119.2(4) . . ?
C115 C113 C203 121.1(4) . . ?
C191 C195 C199 121.4(4) . . ?
C191 C195 C196 119.6(4) . . ?
C199 C195 C196 118.6(4) . . ?
C180 C179 C181 119.6(4) . . ?
C180 C179 C175 122.4(5) . . ?
C181 C179 C175 117.9(5) . . ?
O33 C138 O34 123.4(5) . . ?
O33 C138 C137 123.4(5) . . ?
O34 C138 C137 113.2(4) . . ?
C100 C102 C101 120.5(4) . . ?
C100 C102 C1 120.7(4) . . ?
C101 C102 C1 118.8(4) . . ?
C200 C202 C204 121.1(4) . . ?
C200 C202 H202 119.5 . . ?
C204 C202 H202 119.5 . . ?
C55 C59 C63 121.5(5) . . ?
C55 C59 C60 119.1(6) . . ?
C63 C59 C60 119.4(6) . . ?
C119 C117 C118 118.5(4) . . ?
C119 C117 C116 123.7(4) . . ?
C118 C117 C116 117.7(4) . . ?
O19 C74 O20 124.0(6) . . ?
O19 C74 C73 123.1(6) . . ?
O20 C74 C73 112.8(4) . . ?
O7 C26 O8 124.7(4) . . ?
O7 C26 C25 125.6(4) . . ?
O8 C26 C25 109.7(4) . . ?
C69 C73 C77 119.7(5) . . ?
C69 C73 C74 117.9(5) . . ?
C77 C73 C74 122.3(5) . . ?
C176 O44 C177 116.0(6) . . ?
C70 O18 C71 116.4(6) . . ?
O26 C105 C106 107.4(4) . . ?
O26 C105 H10A 110.2 . . ?
C106 C105 H10A 110.2 . . ?
O26 C105 H10B 110.2 . . ?
C106 C105 H10B 110.2 . . ?
H10A C105 H10B 108.5 . . ?
C34 C33 C31 119.5(4) . . ?
C34 C33 C45 118.6(4) . . ?
C31 C33 C45 121.7(4) . . ?
C166 C168 C170 121.9(5) . . ?
C166 C168 H168 119.1 . . ?
C170 C168 H168 119.1 . . ?
C30 C32 C34 121.9(4) . . ?
C30 C32 H32 119.0 . . ?
C34 C32 H32 119.0 . . ?
O9 C36 O10 124.2(4) . . ?
O9 C36 C35 121.0(4) . . ?
O10 C36 C35 114.7(4) . . ?
O31 C128 O32 124.2(5) . . ?
O31 C128 C127 122.4(5) . . ?
O32 C128 C127 113.4(4) . . ?
C119 C121 C122 118.2(4) . . ?
C119 C121 C133 122.8(4) . . ?
C122 C121 C133 118.9(4) . . ?
O1 C2 O2 125.8(5) . . ?
O1 C2 C1 121.5(5) . . ?
O2 C2 C1 112.7(4) . . ?
C135 C136 C134 119.1(5) . . ?
C135 C136 C137 119.8(4) . . ?
C134 C136 C137 121.1(5) . . ?
C16 C18 C20 120.2(4) . . ?
C16 C18 H18 119.9 . . ?
C20 C18 H18 119.9 . . ?
C112 C114 C116 121.0(4) . . ?
C112 C114 H114 119.5 . . ?
C116 C114 H114 119.5 . . ?
O47 C196 O48 124.7(4) . . ?
O47 C196 C195 126.0(4) . . ?
O48 C196 C195 109.3(4) . . ?
O10 C37 C38 107.0(4) . . ?
O10 C37 H37A 110.3 . . ?
C38 C37 H37A 110.3 . . ?
O10 C37 H37B 110.3 . . ?
C38 C37 H37B 110.3 . . ?
H37A C37 H37B 108.6 . . ?
C134 C132 C131 121.5(5) . . ?
C134 C132 H132 119.3 . . ?
C131 C132 H132 119.3 . . ?
C167 C165 C161 120.0(4) . . ?
C167 C165 C166 118.4(5) . . ?
C161 C165 C166 121.4(5) . . ?
O8 C27 C28 106.6(5) . . ?
O8 C27 H27A 110.4 . . ?
C28 C27 H27A 110.4 . . ?
O8 C27 H27B 110.4 . . ?
C28 C27 H27B 110.4 . . ?
H27A C27 H27B 108.6 . . ?
C52 C50 C49 120.3(5) . . ?
C52 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
O23 C94 O24 125.4(5) . . ?
O23 C94 C93 122.5(5) . . ?
O24 C94 C93 112.1(4) . . ?
C100 C98 C97 120.3(5) . . ?
C100 C98 H98 119.8 . . ?
C97 C98 H98 119.8 . . ?
C73 C69 C68 121.8(5) . . ?
C73 C69 C70 120.8(6) . . ?
C68 C69 C70 117.4(5) . . ?
C59 C55 C54 120.8(5) . . ?
C59 C55 C56 122.0(5) . . ?
C54 C55 C56 116.9(5) . . ?
C50 C52 C54 121.0(5) . . ?
C50 C52 H52 119.5 . . ?
C54 C52 H52 119.5 . . ?
C132 C134 C136 120.4(5) . . ?
C132 C134 H134 119.8 . . ?
C136 C134 H134 119.8 . . ?
C65 C63 C64 118.9(5) . . ?
C65 C63 C59 118.8(5) . . ?
C64 C63 C59 122.3(5) . . ?
C187 C185 C186 117.8(4) . . ?
C187 C185 C184 119.7(4) . . ?
C186 C185 C184 121.9(4) . . ?
C168 C166 C165 121.3(5) . . ?
C168 C166 H166 119.3 . . ?
C165 C166 H166 119.3 . . ?
C175 C171 C170 121.6(5) . . ?
C175 C171 C172 118.6(5) . . ?
C170 C171 C172 119.8(5) . . ?
O27 C108 O28 124.7(5) . . ?
O27 C108 C107 124.2(5) . . ?
O28 C108 C107 111.1(5) . . ?
O29 C124 O30 125.0(5) . . ?
O29 C124 C123 124.7(5) . . ?
O30 C124 C123 110.3(5) . . ?
O5 C22 O6 125.0(5) . . ?
O5 C22 C21 123.1(5) . . ?
O6 C22 C21 112.0(4) . . ?
O37 C158 O38 124.2(5) . . ?
O37 C158 C157 124.9(5) . . ?
O38 C158 C157 110.6(4) . . ?
C118 C120 C122 121.1(5) . . ?
C118 C120 H120 119.4 . . ?
C122 C120 H120 119.4 . . ?
O22 C91 C92 107.9(5) . . ?
O22 C91 H91A 110.1 . . ?
C92 C91 H91A 110.1 . . ?
O22 C91 H91B 110.1 . . ?
C92 C91 H91B 110.1 . . ?
H91A C91 H91B 108.4 . . ?
C66 C64 C63 121.8(5) . . ?
C66 C64 H64 119.1 . . ?
C63 C64 H64 119.1 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O12 C41 C42 107.0(5) . . ?
O12 C41 H41A 110.3 . . ?
C42 C41 H41A 110.3 . . ?
O12 C41 H41B 110.3 . . ?
C42 C41 H41B 110.3 . . ?
H41A C41 H41B 108.6 . . ?
O43 C176 O44 123.9(6) . . ?
O43 C176 C175 121.7(6) . . ?
O44 C176 C175 113.2(5) . . ?
C64 C66 C68 121.1(6) . . ?
C64 C66 H66 119.4 . . ?
C68 C66 H66 119.4 . . ?
O39 C162 O40 123.5(5) . . ?
O39 C162 C161 122.0(5) . . ?
O40 C162 C161 114.4(4) . . ?
O13 C56 O14 123.4(7) . . ?
O13 C56 C55 123.9(7) . . ?
O14 C56 C55 112.7(5) . . ?
O46 C193 C194 107.2(5) . . ?
O46 C193 H19A 110.3 . . ?
C194 C193 H19A 110.3 . . ?
O46 C193 H19B 110.3 . . ?
C194 C193 H19B 110.3 . . ?
H19A C193 H19B 108.5 . . ?
O40 C163 C164 109.8(5) . . ?
O40 C163 H16A 109.7 . . ?
C164 C163 H16A 109.7 . . ?
O40 C163 H16B 109.7 . . ?
C164 C163 H16B 109.7 . . ?
H16A C163 H16B 108.2 . . ?
C96 C95 O24 113.1(6) . . ?
C96 C95 H95A 109.0 . . ?
O24 C95 H95A 109.0 . . ?
C96 C95 H95B 109.0 . . ?
O24 C95 H95B 109.0 . . ?
H95A C95 H95B 107.8 . . ?
O15 C60 O16 125.5(5) . . ?
O15 C60 C59 124.7(6) . . ?
O16 C60 C59 109.7(5) . . ?
O17 C70 O18 124.9(6) . . ?
O17 C70 C69 123.8(6) . . ?
O18 C70 C69 111.1(5) . . ?
C198 C197 O48 110.9(6) . . ?
C198 C197 H19C 109.5 . . ?
O48 C197 H19C 109.5 . . ?
C198 C197 H19D 109.5 . . ?
O48 C197 H19D 109.5 . . ?
H19C C197 H19D 108.0 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C130 C129 O32 108.0(6) . . ?
C130 C129 H12A 110.1 . . ?
O32 C129 H12A 110.1 . . ?
C130 C129 H12B 110.1 . . ?
O32 C129 H12B 110.1 . . ?
H12A C129 H12B 108.4 . . ?
O38 C159 C160 106.8(6) . . ?
O38 C159 H15A 110.4 . . ?
C160 C159 H15A 110.4 . . ?
O38 C159 H15B 110.4 . . ?
C160 C159 H15B 110.4 . . ?
H15A C159 H15B 108.6 . . ?
C8A C7A O4 113.9(7) . . ?
C8A C7A H7A1 108.8 . . ?
O4 C7A H7A1 108.8 . . ?
C8A C7A H7A2 108.8 . . ?
O4 C7A H7A2 108.8 . . ?
H7A1 C7A H7A2 107.7 . . ?
C8B C7B O4 108.2(7) . . ?
C8B C7B H7B1 110.1 . . ?
O4 C7B H7B1 110.1 . . ?
C8B C7B H7B2 110.1 . . ?
O4 C7B H7B2 110.1 . . ?
H7B1 C7B H7B2 108.4 . . ?
C140 C139 O34 108.9(7) . . ?
C140 C139 H13A 109.9 . . ?
O34 C139 H13A 109.9 . . ?
C140 C139 H13B 109.9 . . ?
O34 C139 H13B 109.9 . . ?
H13A C139 H13B 108.3 . . ?
C173 C174 H17X 109.5 . . ?
C173 C174 H17Y 109.5 . . ?
H17X C174 H17Y 109.5 . . ?
C173 C174 H17Z 109.5 . . ?
H17X C174 H17Z 109.5 . . ?
H17Y C174 H17Z 109.5 . . ?
C193 C194 H19E 109.5 . . ?
C193 C194 H19F 109.5 . . ?
H19E C194 H19F 109.5 . . ?
C193 C194 H19G 109.5 . . ?
H19E C194 H19G 109.5 . . ?
H19F C194 H19G 109.5 . . ?
C163 C164 H16C 109.5 . . ?
C163 C164 H16D 109.5 . . ?
H16C C164 H16D 109.5 . . ?
C163 C164 H16E 109.5 . . ?
H16C C164 H16E 109.5 . . ?
H16D C164 H16E 109.5 . . ?
C24 C23 O6 111.8(7) . . ?
C24 C23 H23A 109.3 . . ?
O6 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
O6 C23 H23B 109.3 . . ?
H23A C23 H23B 107.9 . . ?
O16 C61 C62 106.3(6) . . ?
O16 C61 H61A 110.5 . . ?
C62 C61 H61A 110.5 . . ?
O16 C61 H61B 110.5 . . ?
C62 C61 H61B 110.5 . . ?
H61A C61 H61B 108.7 . . ?
C105 C106 H10C 109.5 . . ?
C105 C106 H10D 109.5 . . ?
H10C C106 H10D 109.5 . . ?
C105 C106 H10E 109.5 . . ?
H10C C106 H10E 109.5 . . ?
H10D C106 H10E 109.5 . . ?
C197 C198 H19H 109.5 . . ?
C197 C198 H19I 109.5 . . ?
H19H C198 H19I 109.5 . . ?
C197 C198 H19J 109.5 . . ?
H19H C198 H19J 109.5 . . ?
H19I C198 H19J 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C174 C173 O42 107.1(7) . . ?
C174 C173 H17A 110.3 . . ?
O42 C173 H17A 110.3 . . ?
C174 C173 H17B 110.3 . . ?
O42 C173 H17B 110.3 . . ?
H17A C173 H17B 108.6 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C178 C177 O44 113.1(6) . . ?
C178 C177 H17C 109.0 . . ?
O44 C177 H17C 109.0 . . ?
C178 C177 H17D 109.0 . . ?
O44 C177 H17D 109.0 . . ?
H17C C177 H17D 107.8 . . ?
O30 C125 C126 106.3(6) . . ?
O30 C125 H12C 110.5 . . ?
C126 C125 H12C 110.5 . . ?
O30 C125 H12D 110.5 . . ?
C126 C125 H12D 110.5 . . ?
H12C C125 H12D 108.7 . . ?
C177 C178 H17E 109.5 . . ?
C177 C178 H17F 109.5 . . ?
H17E C178 H17F 109.5 . . ?
C177 C178 H17G 109.5 . . ?
H17E C178 H17G 109.5 . . ?
H17F C178 H17G 109.5 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C129 C130 H13C 109.5 . . ?
C129 C130 H13D 109.5 . . ?
H13C C130 H13D 109.5 . . ?
C129 C130 H13E 109.5 . . ?
H13C C130 H13E 109.5 . . ?
H13D C130 H13E 109.5 . . ?
C139 C140 H14F 109.5 . . ?
C139 C140 H14G 109.5 . . ?
H14F C140 H14G 109.5 . . ?
C139 C140 H14H 109.5 . . ?
H14F C140 H14H 109.5 . . ?
H14G C140 H14H 109.5 . . ?
C125 C126 H12E 109.5 . . ?
C125 C126 H12F 109.5 . . ?
H12E C126 H12F 109.5 . . ?
C125 C126 H12G 109.5 . . ?
H12E C126 H12G 109.5 . . ?
H12F C126 H12G 109.5 . . ?
O41 C172 O42 125.3(7) . . ?
O41 C172 C171 119.5(6) . . ?
O42 C172 C171 115.2(6) . . ?
C159 C160 H16F 109.5 . . ?
C159 C160 H16G 109.5 . . ?
H16F C160 H16G 109.5 . . ?
C159 C160 H16H 109.5 . . ?
H16F C160 H16H 109.5 . . ?
H16G C160 H16H 109.5 . . ?
C4A C3A O2 117.4(9) . . ?
C4A C3A H3A1 107.9 . . ?
O2 C3A H3A1 107.9 . . ?
C4A C3A H3A2 107.9 . . ?
O2 C3A H3A2 107.9 . . ?
H3A1 C3A H3A2 107.2 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C09A C10A H10F 109.5 . . ?
C09A C10A H10G 109.5 . . ?
H10F C10A H10G 109.5 . . ?
C09A C10A H10H 109.5 . . ?
H10F C10A H10H 109.5 . . ?
H10G C10A H10H 109.5 . . ?
C3A C4A H4A1 109.5 . . ?
C3A C4A H4A2 109.5 . . ?
H4A1 C4A H4A2 109.5 . . ?
C3A C4A H4A3 109.5 . . ?
H4A1 C4A H4A3 109.5 . . ?
H4A2 C4A H4A3 109.5 . . ?
C144 C143 O36 110.8(8) . . ?
C144 C143 H14A 109.5 . . ?
O36 C143 H14A 109.5 . . ?
C144 C143 H14B 109.5 . . ?
O36 C143 H14B 109.5 . . ?
H14A C143 H14B 108.1 . . ?
C143 C144 H14C 109.5 . . ?
C143 C144 H14D 109.5 . . ?
H14C C144 H14D 109.5 . . ?
C143 C144 H14E 109.5 . . ?
H14C C144 H14E 109.5 . . ?
H14D C144 H14E 109.5 . . ?
O18 C71 C72 109.8(9) . . ?
O18 C71 H71A 109.7 . . ?
C72 C71 H71A 109.7 . . ?
O18 C71 H71B 109.7 . . ?
C72 C71 H71B 109.7 . . ?
H71A C71 H71B 108.2 . . ?
C10A C09A O28 111(5) . . ?
C10A C09A H09A 109.4 . . ?
O28 C09A H09A 109.4 . . ?
C10A C09A H09B 109.4 . . ?
O28 C09A H09B 109.4 . . ?
H09A C09A H09B 108.0 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C09B C10B H10I 109.5 . . ?
C09B C10B H10J 109.5 . . ?
H10I C10B H10J 109.5 . . ?
C09B C10B H10K 109.5 . . ?
H10I C10B H10K 109.5 . . ?
H10J C10B H10K 109.5 . . ?
C10B C09B O28 110(4) . . ?
C10B C09B H09C 109.6 . . ?
O28 C09B H09C 109.6 . . ?
C10B C09B H09D 109.6 . . ?
O28 C09B H09D 109.6 . . ?
H09C C09B H09D 108.2 . . ?

_refine_diff_density_max         1.816
_refine_diff_density_min         -1.550
_refine_diff_density_rms         0.114

