 
data_ch479_p_1_sq
 
_audit_creation_method            'SHELXL-2019/1'
_shelx_SHELXL_version_number      '2019/1'
_chemical_name_systematic
;
 OP{N(Bz)[3,5-C6H2(iPr)3]2C6H3}]*hex
;
_publ_contact_author
;
 Prof. J. M. Goicoechea           
 Department of Chemistry
 Indiana University 
 800 East Kirkwood Ave.
 Bloomington, IN
 47401
 USA
;   
_publ_contact_author_phone      '+1 (812) 322-3727'
_contact_author_fax             '+1 (812) 855-8300'
_publ_contact_author_email      'jgoicoec@iu.edu'
_chemical_name_common           .
_chemical_melting_point         .
 'C85 H108 N O P, 0.5 (C6 H14) [+ solvent]'
_chemical_formula_sum
 'C88 H115 N O P  [+ solvent]' 
_chemical_formula_weight          1233.77

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0181   0.0091
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0311   0.0180
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0492   0.0322
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P'  'P'   0.2955   0.4335
 '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                    17.9057(8)
_cell_length_b                    18.2358(8)
_cell_length_c                    28.0067(15)
_cell_angle_alpha                 83.449(4)
_cell_angle_beta                  77.074(4)
_cell_angle_gamma                 68.082(4)
_cell_volume                      8264.2(7)
_cell_formula_units_Z             4
_cell_measurement_temperature     150(2)
_cell_measurement_reflns_used     5172
_cell_measurement_theta_min       3.4380
_cell_measurement_theta_max       44.0580
 
_exptl_crystal_description        block
_exptl_crystal_colour             colorless
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     0.992          
_exptl_crystal_F_000              2692
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.080
_exptl_crystal_size_mid           0.060
_exptl_crystal_size_min           0.020
_exptl_absorpt_coefficient_mu     0.597
_shelx_estimated_absorpt_T_min    0.954
_shelx_estimated_absorpt_T_max    0.988
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.98674
_exptl_absorpt_correction_T_max   1.00000
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       150(2)
_diffrn_radiation_wavelength      1.54184
_diffrn_radiation_type            CuK\a
_diffrn_source                    'micro-focus sealed X-ray tube'
_diffrn_source_type               'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device        'four-circle diffractometer'
_diffrn_measurement_device_type   'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method        'ω scans'
_diffrn_detector                  'CCD plate'
_diffrn_detector_type             Atlas
_diffrn_detector_area_resol_mean  10.5035
_diffrn_reflns_number             38711
_diffrn_reflns_av_unetI/netI      0.1783
_diffrn_reflns_av_R_equivalents   0.0882
_diffrn_reflns_limit_h_min        -18
_diffrn_reflns_limit_h_max        16
_diffrn_reflns_limit_k_min        -18
_diffrn_reflns_limit_k_max        17
_diffrn_reflns_limit_l_min        -27
_diffrn_reflns_limit_l_max        28
_diffrn_reflns_theta_min          3.016
_diffrn_reflns_theta_max          51.445
_diffrn_reflns_theta_full         51.445
_diffrn_measured_fraction_theta_max   0.983
_diffrn_measured_fraction_theta_full  0.983
_diffrn_reflns_Laue_measured_fraction_max    0.983
_diffrn_reflns_Laue_measured_fraction_full   0.983
_diffrn_reflns_point_group_measured_fraction_max   0.983
_diffrn_reflns_point_group_measured_fraction_full  0.983
_reflns_number_total              17754
_reflns_number_gt                 6928
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_cell_refinement        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction         'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_structure_solution     'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement   'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1340P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      dual
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    mixed
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          17754
_refine_ls_number_parameters      1748
_refine_ls_number_restraints      1829
_refine_ls_R_factor_all           0.2373
_refine_ls_R_factor_gt            0.1059
_refine_ls_wR_factor_ref          0.2980
_refine_ls_wR_factor_gt           0.2440
_refine_ls_goodness_of_fit_ref    0.952
_refine_ls_restrained_S_all       0.933
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
 
# SQUEEZE RESULTS (Version = 210723)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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  0.000  0.000  0.500       456        96 ' '
   2  0.230  0.919  0.814       126        23 ' '
   3  0.217  0.467  0.520        21         1 ' '
   4  0.311  0.402  0.021         7         0 ' '
   5  0.770  0.081  0.186       127        23 ' '
   6  0.689  0.598  0.979         7         0 ' '
   7  0.783  0.533  0.480        20         1 ' '
_platon_squeeze_void_probe_radius                  1.20
_platon_squeeze_details                           ?

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
P1 P 0.38718(16) 0.78575(14) 0.23738(10) 0.0786(8) Uani 1 1 d D . . . .
O1 O 0.3459(3) 0.8048(3) 0.2875(2) 0.080(2) Uani 0.912(7) 1 d D . P A 1
O1D O 0.4746(14) 0.756(3) 0.218(2) 0.080(2) Uani 0.088(7) 1 d D . P A 2
N1 N 0.3376(3) 0.7443(3) 0.2119(2) 0.0540(16) Uani 1 1 d . . . . .
C1 C 0.3659(4) 0.7260(5) 0.1619(3) 0.056(2) Uani 1 1 d . . . . .
C2 C 0.3922(4) 0.6460(5) 0.1473(3) 0.058(2) Uani 1 1 d . . . . .
C3 C 0.4184(4) 0.6302(5) 0.0986(3) 0.067(2) Uani 1 1 d . . . . .
H3 H 0.432247 0.577783 0.088932 0.080 Uiso 1 1 calc R U . . .
C4 C 0.4257(5) 0.6875(5) 0.0628(3) 0.068(2) Uani 1 1 d . . . . .
H4 H 0.445995 0.674266 0.029374 0.082 Uiso 1 1 calc R U . . .
C5 C 0.4033(4) 0.7632(5) 0.0766(3) 0.060(2) Uani 1 1 d . . . . .
H5 H 0.409183 0.802754 0.052418 0.072 Uiso 1 1 calc R U . . .
C6 C 0.3714(4) 0.7839(4) 0.1259(3) 0.055(2) Uani 1 1 d . . . . .
C7 C 0.3951(4) 0.5787(4) 0.1836(3) 0.056(2) Uani 1 1 d . . . . .
C8 C 0.4403(4) 0.5624(4) 0.2202(3) 0.058(2) Uani 1 1 d . . . . .
H8 H 0.472191 0.593425 0.221470 0.069 Uiso 1 1 calc R U . . .
C9 C 0.4404(5) 0.5014(4) 0.2555(3) 0.061(2) Uani 1 1 d . . . . .
C10 C 0.3948(5) 0.4551(5) 0.2509(3) 0.069(2) Uani 1 1 d . . . . .
H10 H 0.395364 0.411993 0.273523 0.083 Uiso 1 1 calc R U . . .
C11 C 0.3490(5) 0.4702(4) 0.2146(3) 0.062(2) Uani 1 1 d . . . . .
C12 C 0.3509(4) 0.5323(4) 0.1805(3) 0.060(2) Uani 1 1 d . . . . .
H12 H 0.321264 0.542546 0.154800 0.072 Uiso 1 1 calc R U . . .
C13 C 0.4905(5) 0.4855(5) 0.2934(3) 0.066(2) Uani 1 1 d . . . . .
C14 C 0.5769(5) 0.4441(5) 0.2819(3) 0.063(2) Uani 1 1 d . . . . .
C15 C 0.6211(5) 0.4341(5) 0.3181(3) 0.076(2) Uani 1 1 d . . . . .
H15 H 0.678855 0.407118 0.310103 0.091 Uiso 1 1 calc R U . . .
C16 C 0.5869(6) 0.4608(5) 0.3655(4) 0.077(3) Uani 1 1 d . . . . .
C17 C 0.5026(5) 0.5002(5) 0.3755(4) 0.083(3) Uani 1 1 d . . . . .
H17 H 0.476786 0.519736 0.407375 0.099 Uiso 1 1 calc R U . . .
C18 C 0.4548(5) 0.5119(4) 0.3409(3) 0.062(2) Uani 1 1 d . . . . .
C19 C 0.6175(5) 0.4092(5) 0.2318(3) 0.073(2) Uani 1 1 d . . . . .
H19 H 0.578048 0.434618 0.209220 0.088 Uiso 1 1 calc R U . . .
C20 C 0.6948(5) 0.4264(5) 0.2108(3) 0.099(3) Uani 1 1 d . . . . .
H20A H 0.717172 0.406268 0.177575 0.149 Uiso 1 1 calc R U . . .
H20B H 0.735412 0.400497 0.231541 0.149 Uiso 1 1 calc R U . . .
H20C H 0.682133 0.483666 0.209500 0.149 Uiso 1 1 calc R U . . .
C21 C 0.6362(6) 0.3196(5) 0.2335(4) 0.128(4) Uani 1 1 d . . . . .
H21A H 0.668070 0.297866 0.201656 0.192 Uiso 1 1 calc R U . . .
H21B H 0.584589 0.309688 0.240757 0.192 Uiso 1 1 calc R U . . .
H21C H 0.667904 0.294135 0.259045 0.192 Uiso 1 1 calc R U . . .
C22 C 0.6416(6) 0.4508(6) 0.3996(3) 0.091(3) Uani 1 1 d . . . . .
H22 H 0.688825 0.399956 0.391835 0.109 Uiso 1 1 calc R U . . .
C23 C 0.6779(6) 0.5173(6) 0.3928(3) 0.118(4) Uani 1 1 d . . . . .
H23A H 0.713567 0.514059 0.360369 0.177 Uiso 1 1 calc R U . . .
H23B H 0.709823 0.511044 0.418160 0.177 Uiso 1 1 calc R U . . .
H23C H 0.633060 0.568957 0.395498 0.177 Uiso 1 1 calc R U . . .
C24 C 0.6022(6) 0.4448(6) 0.4543(3) 0.126(4) Uani 1 1 d . . . . .
H24A H 0.570536 0.410039 0.458208 0.188 Uiso 1 1 calc R U . . .
H24B H 0.565755 0.497527 0.465606 0.188 Uiso 1 1 calc R U . . .
H24C H 0.645452 0.422973 0.473649 0.188 Uiso 1 1 calc R U . . .
C25 C 0.3630(5) 0.5551(5) 0.3556(3) 0.079(3) Uani 1 1 d . . . . .
H25 H 0.338075 0.560898 0.326138 0.094 Uiso 1 1 calc R U . . .
C26 C 0.3413(5) 0.6381(5) 0.3743(3) 0.096(3) Uani 1 1 d . . . . .
H26A H 0.281758 0.662153 0.385454 0.144 Uiso 1 1 calc R U . . .
H26B H 0.359674 0.671113 0.347722 0.144 Uiso 1 1 calc R U . . .
H26C H 0.368748 0.633931 0.401649 0.144 Uiso 1 1 calc R U . . .
C27 C 0.3256(5) 0.5050(6) 0.3957(4) 0.124(4) Uani 1 1 d . . . . .
H27A H 0.267733 0.535759 0.408169 0.186 Uiso 1 1 calc R U . . .
H27B H 0.355703 0.491091 0.422633 0.186 Uiso 1 1 calc R U . . .
H27C H 0.329962 0.456527 0.381445 0.186 Uiso 1 1 calc R U . . .
C28 C 0.3009(5) 0.4211(5) 0.2119(3) 0.068(2) Uani 1 1 d . . . . .
C29 C 0.3353(5) 0.3532(5) 0.1835(3) 0.072(2) Uani 1 1 d . . . . .
C30 C 0.2896(5) 0.3075(5) 0.1825(4) 0.095(3) Uani 1 1 d . . . . .
H30 H 0.314084 0.260589 0.164288 0.114 Uiso 1 1 calc R U . . .
C31 C 0.2082(6) 0.3280(5) 0.2073(4) 0.093(3) Uani 1 1 d . . . . .
C32 C 0.1741(5) 0.3950(5) 0.2340(3) 0.081(3) Uani 1 1 d . . . . .
H32 H 0.118857 0.409888 0.251265 0.097 Uiso 1 1 calc R U . . .
C33 C 0.2200(5) 0.4423(5) 0.2363(3) 0.072(2) Uani 1 1 d . . . . .
C34 C 0.4231(5) 0.3260(6) 0.1549(4) 0.096(3) Uani 1 1 d . . . . .
H34 H 0.446118 0.366325 0.159463 0.115 Uiso 1 1 calc R U . . .
C35 C 0.4258(6) 0.3260(6) 0.0989(4) 0.133(4) Uani 1 1 d . . . . .
H35A H 0.396814 0.379794 0.087257 0.200 Uiso 1 1 calc R U . . .
H35B H 0.399168 0.290675 0.092929 0.200 Uiso 1 1 calc R U . . .
H35C H 0.483024 0.307625 0.081386 0.200 Uiso 1 1 calc R U . . .
C36 C 0.4776(6) 0.2480(6) 0.1735(4) 0.139(4) Uani 1 1 d . . . . .
H36A H 0.481138 0.252980 0.207294 0.208 Uiso 1 1 calc R U . . .
H36B H 0.532583 0.232967 0.152762 0.208 Uiso 1 1 calc R U . . .
H36C H 0.454514 0.207331 0.172469 0.208 Uiso 1 1 calc R U . . .
C37 C 0.1576(6) 0.2789(6) 0.2017(5) 0.129(4) Uani 1 1 d . . . . .
H37 H 0.197018 0.225512 0.190615 0.154 Uiso 1 1 calc R U . . .
C38 C 0.1068(7) 0.3167(7) 0.1617(5) 0.171(5) Uani 1 1 d . . . . .
H38A H 0.068627 0.289671 0.161862 0.257 Uiso 1 1 calc R U . . .
H38B H 0.143673 0.311757 0.129633 0.257 Uiso 1 1 calc R U . . .
H38C H 0.075756 0.372781 0.168215 0.257 Uiso 1 1 calc R U . . .
C39 C 0.1051(6) 0.2672(6) 0.2501(5) 0.157(5) Uani 1 1 d . . . . .
H39A H 0.083948 0.225802 0.247253 0.236 Uiso 1 1 calc R U . . .
H39B H 0.059061 0.316796 0.258737 0.236 Uiso 1 1 calc R U . . .
H39C H 0.138194 0.251449 0.275596 0.236 Uiso 1 1 calc R U . . .
C40 C 0.1796(5) 0.5125(5) 0.2690(3) 0.077(2) Uani 1 1 d . . . . .
H40 H 0.216839 0.543477 0.261925 0.092 Uiso 1 1 calc R U . . .
C41 C 0.0966(5) 0.5687(5) 0.2570(3) 0.097(3) Uani 1 1 d . . . . .
H41A H 0.076721 0.616610 0.275861 0.145 Uiso 1 1 calc R U . . .
H41B H 0.056548 0.542130 0.265548 0.145 Uiso 1 1 calc R U . . .
H41C H 0.103670 0.582925 0.221868 0.145 Uiso 1 1 calc R U . . .
C42 C 0.1687(6) 0.4923(6) 0.3236(3) 0.119(4) Uani 1 1 d . . . . .
H42A H 0.140770 0.541062 0.341849 0.178 Uiso 1 1 calc R U . . .
H42B H 0.222659 0.464234 0.332239 0.178 Uiso 1 1 calc R U . . .
H42C H 0.135746 0.458474 0.331938 0.178 Uiso 1 1 calc R U . . .
C43 C 0.3472(5) 0.8693(4) 0.1363(3) 0.058(2) Uani 1 1 d . . . . .
C44 C 0.4015(5) 0.9087(4) 0.1209(3) 0.058(2) Uani 1 1 d . . . . .
H44 H 0.455159 0.880704 0.103438 0.070 Uiso 1 1 calc R U . . .
C45 C 0.3799(4) 0.9889(4) 0.1301(3) 0.054(2) Uani 1 1 d . . . . .
C46 C 0.3007(4) 1.0290(4) 0.1556(3) 0.063(2) Uani 1 1 d . . . . .
H46 H 0.285052 1.083182 0.162332 0.076 Uiso 1 1 calc R U . . .
C47 C 0.2438(5) 0.9913(5) 0.1714(3) 0.060(2) Uani 1 1 d . . . . .
C48 C 0.2690(5) 0.9110(4) 0.1599(3) 0.058(2) Uani 1 1 d . . . . .
H48 H 0.230423 0.885109 0.168702 0.070 Uiso 1 1 calc R U . . .
C49 C 0.4427(5) 1.0267(4) 0.1139(3) 0.061(2) Uani 1 1 d . . . . .
C50 C 0.4399(5) 1.0789(4) 0.0736(3) 0.064(2) Uani 1 1 d . . . . .
C51 C 0.5042(5) 1.1058(4) 0.0579(3) 0.070(2) Uani 1 1 d . . . . .
H51 H 0.500761 1.143059 0.031059 0.084 Uiso 1 1 calc R U . . .
C52 C 0.5726(5) 1.0824(5) 0.0784(3) 0.073(2) Uani 1 1 d . . . . .
C53 C 0.5732(5) 1.0317(4) 0.1200(3) 0.070(2) Uani 1 1 d . . . . .
H53 H 0.618316 1.015662 0.136201 0.084 Uiso 1 1 calc R U . . .
C54 C 0.5089(5) 1.0046(4) 0.1380(3) 0.066(2) Uani 1 1 d . . . . .
C55 C 0.3692(5) 1.1061(4) 0.0457(3) 0.066(2) Uani 1 1 d . . . . .
H55 H 0.336953 1.070616 0.056590 0.079 Uiso 1 1 calc R U . . .
C56 C 0.3983(5) 1.0999(4) -0.0091(3) 0.080(3) Uani 1 1 d . . . . .
H56A H 0.437185 1.046284 -0.016780 0.120 Uiso 1 1 calc R U . . .
H56B H 0.425445 1.138043 -0.021364 0.120 Uiso 1 1 calc R U . . .
H56C H 0.351162 1.111459 -0.024733 0.120 Uiso 1 1 calc R U . . .
C57 C 0.3110(5) 1.1909(5) 0.0581(3) 0.087(3) Uani 1 1 d . . . . .
H57A H 0.294411 1.195281 0.093806 0.131 Uiso 1 1 calc R U . . .
H57B H 0.262285 1.203759 0.043798 0.131 Uiso 1 1 calc R U . . .
H57C H 0.339223 1.227820 0.044729 0.131 Uiso 1 1 calc R U . . .
C58 C 0.6475(6) 1.1038(5) 0.0540(3) 0.091(3) Uani 1 1 d D . . . .
H58 H 0.674373 1.089545 0.083173 0.110 Uiso 0.284(10) 1 calc R U P B 2
H58D H 0.623661 1.157727 0.038998 0.110 Uiso 0.716(10) 1 calc R U P B 1
C59 C 0.6937(9) 1.0519(11) 0.0105(7) 0.086(6) Uani 0.716(10) 1 d D . P B 1
H59A H 0.656297 1.057059 -0.011507 0.129 Uiso 0.716(10) 1 calc R U P B 1
H59B H 0.715756 0.996614 0.021951 0.129 Uiso 0.716(10) 1 calc R U P B 1
H59C H 0.738945 1.068374 -0.007183 0.129 Uiso 0.716(10) 1 calc R U P B 1
C60 C 0.6913(7) 1.1153(7) 0.0896(5) 0.101(4) Uani 0.716(10) 1 d D . P B 1
H60A H 0.651702 1.149175 0.115662 0.151 Uiso 0.716(10) 1 calc R U P B 1
H60B H 0.730310 1.140473 0.072941 0.151 Uiso 0.716(10) 1 calc R U P B 1
H60C H 0.721149 1.063926 0.103971 0.151 Uiso 0.716(10) 1 calc R U P B 1
C59D C 0.715(3) 1.045(3) 0.021(2) 0.086(6) Uani 0.284(10) 1 d D . P B 2
H59D H 0.765824 1.056240 0.017379 0.129 Uiso 0.284(10) 1 calc R U P B 2
H59E H 0.700734 1.049469 -0.011191 0.129 Uiso 0.284(10) 1 calc R U P B 2
H59F H 0.723625 0.991786 0.035115 0.129 Uiso 0.284(10) 1 calc R U P B 2
C60D C 0.6330(18) 1.1873(11) 0.0531(12) 0.101(4) Uani 0.284(10) 1 d D . P B 2
H60D H 0.680048 1.194802 0.061274 0.151 Uiso 0.284(10) 1 calc R U P B 2
H60E H 0.583357 1.213499 0.077172 0.151 Uiso 0.284(10) 1 calc R U P B 2
H60F H 0.625739 1.210179 0.020331 0.151 Uiso 0.284(10) 1 calc R U P B 2
C61 C 0.5124(5) 0.9520(5) 0.1845(3) 0.073(2) Uani 1 1 d . . . . .
H61 H 0.463789 0.935225 0.190934 0.088 Uiso 1 1 calc R U . . .
C62 C 0.5897(6) 0.8770(5) 0.1784(3) 0.109(3) Uani 1 1 d . . . . .
H62A H 0.586797 0.841900 0.207445 0.163 Uiso 1 1 calc R U . . .
H62B H 0.638290 0.891347 0.174607 0.163 Uiso 1 1 calc R U . . .
H62C H 0.593293 0.849767 0.149292 0.163 Uiso 1 1 calc R U . . .
C63 C 0.5075(6) 0.9953(5) 0.2290(3) 0.110(3) Uani 1 1 d . . . . .
H63A H 0.519088 0.957422 0.256546 0.165 Uiso 1 1 calc R U . . .
H63B H 0.452223 1.035047 0.237748 0.165 Uiso 1 1 calc R U . . .
H63C H 0.547838 1.021438 0.221288 0.165 Uiso 1 1 calc R U . . .
C64 C 0.1570(5) 1.0344(4) 0.1981(3) 0.059(2) Uani 1 1 d . . . . .
C65 C 0.0935(5) 1.0635(5) 0.1718(4) 0.067(2) Uani 1 1 d . . . . .
C66 C 0.0151(5) 1.1026(5) 0.1980(4) 0.077(3) Uani 1 1 d . . . . .
H66 H -0.028879 1.123427 0.180750 0.092 Uiso 1 1 calc R U . . .
C67 C -0.0016(6) 1.1123(5) 0.2471(4) 0.087(3) Uani 1 1 d . . . . .
C68 C 0.0619(6) 1.0814(5) 0.2721(3) 0.080(3) Uani 1 1 d . . . . .
H68 H 0.050557 1.087075 0.306539 0.096 Uiso 1 1 calc R U . . .
C69 C 0.1419(5) 1.0423(5) 0.2485(4) 0.072(2) Uani 1 1 d . . . . .
C70 C 0.1111(5) 1.0509(5) 0.1175(3) 0.083(3) Uani 1 1 d . . . . .
H70 H 0.159988 1.001165 0.110300 0.100 Uiso 1 1 calc R U . . .
C71 C 0.1315(6) 1.1170(5) 0.0879(3) 0.109(3) Uani 1 1 d . . . . .
H71A H 0.155822 1.101050 0.053994 0.163 Uiso 1 1 calc R U . . .
H71B H 0.170810 1.129479 0.101857 0.163 Uiso 1 1 calc R U . . .
H71C H 0.081381 1.163888 0.088528 0.163 Uiso 1 1 calc R U . . .
C72 C 0.0389(6) 1.0411(6) 0.1000(4) 0.132(4) Uani 1 1 d . . . . .
H72A H 0.030058 0.993297 0.115555 0.198 Uiso 1 1 calc R U . . .
H72B H 0.052223 1.036545 0.064293 0.198 Uiso 1 1 calc R U . . .
H72C H -0.011153 1.087308 0.109066 0.198 Uiso 1 1 calc R U . . .
C73 C -0.0918(6) 1.1550(6) 0.2747(4) 0.119(4) Uani 1 1 d D . . . .
H73 H -0.115980 1.172486 0.244526 0.142 Uiso 0.43(3) 1 calc R U P C 2
H73D H -0.128214 1.155359 0.252182 0.142 Uiso 0.57(3) 1 calc R U P C 1
C74 C -0.101(3) 1.2380(12) 0.2780(14) 0.120(6) Uani 0.57(3) 1 d D . P C 1
H74A H -0.106457 1.265400 0.246055 0.180 Uiso 0.57(3) 1 calc R U P C 1
H74B H -0.051919 1.239773 0.287488 0.180 Uiso 0.57(3) 1 calc R U P C 1
H74C H -0.149478 1.264082 0.302597 0.180 Uiso 0.57(3) 1 calc R U P C 1
C75 C -0.1134(18) 1.1099(14) 0.3195(10) 0.140(7) Uani 0.57(3) 1 d D . P C 1
H75A H -0.109362 1.057878 0.310677 0.210 Uiso 0.57(3) 1 calc R U P C 1
H75B H -0.169691 1.138815 0.336194 0.210 Uiso 0.57(3) 1 calc R U P C 1
H75C H -0.075481 1.103081 0.341474 0.210 Uiso 0.57(3) 1 calc R U P C 1
C74D C -0.117(4) 1.2337(17) 0.293(2) 0.120(6) Uani 0.43(3) 1 d D . P C 2
H74D H -0.084125 1.262314 0.271807 0.180 Uiso 0.43(3) 1 calc R U P C 2
H74E H -0.107363 1.229596 0.326421 0.180 Uiso 0.43(3) 1 calc R U P C 2
H74F H -0.174971 1.262353 0.292638 0.180 Uiso 0.43(3) 1 calc R U P C 2
C75D C -0.137(2) 1.1013(15) 0.2943(19) 0.140(7) Uani 0.43(3) 1 d D . P C 2
H75D H -0.150096 1.081851 0.267211 0.210 Uiso 0.43(3) 1 calc R U P C 2
H75E H -0.187876 1.129937 0.316680 0.210 Uiso 0.43(3) 1 calc R U P C 2
H75F H -0.102818 1.056412 0.312085 0.210 Uiso 0.43(3) 1 calc R U P C 2
C76 C 0.2112(6) 1.0073(6) 0.2781(4) 0.097(3) Uani 1 1 d . . . . .
H76 H 0.255592 0.962524 0.259351 0.116 Uiso 1 1 calc R U . . .
C77 C 0.2485(6) 1.0678(6) 0.2841(4) 0.120(4) Uani 1 1 d . . . . .
H77A H 0.266707 1.089217 0.251782 0.180 Uiso 1 1 calc R U . . .
H77B H 0.295526 1.042099 0.300220 0.180 Uiso 1 1 calc R U . . .
H77C H 0.207135 1.110846 0.304131 0.180 Uiso 1 1 calc R U . . .
C78 C 0.1837(6) 0.9745(5) 0.3293(3) 0.118(4) Uani 1 1 d . . . . .
H78A H 0.159629 0.935381 0.326232 0.177 Uiso 1 1 calc R U . . .
H78B H 0.142651 1.017829 0.349257 0.177 Uiso 1 1 calc R U . . .
H78C H 0.231202 0.949278 0.345083 0.177 Uiso 1 1 calc R U . . .
C79 C 0.2676(5) 0.7241(4) 0.2417(3) 0.067(2) Uani 1 1 d . . . . .
H79A H 0.260658 0.736703 0.276280 0.080 Uiso 1 1 calc R U . . .
H79B H 0.280741 0.666531 0.240518 0.080 Uiso 1 1 calc R U . . .
C80 C 0.1867(5) 0.7683(5) 0.2244(3) 0.063(2) Uani 1 1 d . . . . .
C81 C 0.1366(5) 0.8411(5) 0.2420(3) 0.076(3) Uani 1 1 d . . . . .
H81 H 0.154145 0.865417 0.263336 0.091 Uiso 1 1 calc R U . . .
C82 C 0.0600(6) 0.8802(5) 0.2290(4) 0.088(3) Uani 1 1 d . . . . .
H82 H 0.025066 0.930197 0.242000 0.106 Uiso 1 1 calc R U . . .
C83 C 0.0360(6) 0.8453(6) 0.1972(4) 0.102(3) Uani 1 1 d . . . . .
H83 H -0.015249 0.871828 0.187447 0.122 Uiso 1 1 calc R U . . .
C84 C 0.0858(6) 0.7724(6) 0.1795(4) 0.110(3) Uani 1 1 d . . . . .
H84 H 0.069168 0.749038 0.157174 0.133 Uiso 1 1 calc R U . . .
C85 C 0.1603(6) 0.7325(5) 0.1940(3) 0.079(3) Uani 1 1 d . . . . .
H85 H 0.192995 0.680630 0.183146 0.095 Uiso 1 1 calc R U . . .
P101 P 0.88294(16) 0.74357(16) 0.27533(9) 0.0862(9) Uani 1 1 d D . . . .
O101 O 0.8409(6) 0.8248(4) 0.2550(4) 0.068(2) Uani 0.568(3) 1 d D U P D 1
O10D O 0.9076(17) 0.7743(15) 0.2232(5) 0.061(5) Uani 0.173(3) 1 d D U P D 2
O10E O 0.8176(9) 0.8239(7) 0.2883(8) 0.068(2) Uani 0.259(3) 1 d D U P D 3
N101 N 0.8322(4) 0.6866(4) 0.2682(2) 0.0623(18) Uani 1 1 d D . . . .
C101 C 0.8588(5) 0.6067(5) 0.2856(3) 0.064(2) Uani 1 1 d . . . . .
C102 C 0.8612(5) 0.5889(5) 0.3354(3) 0.065(2) Uani 1 1 d . . . . .
C103 C 0.8890(5) 0.5091(5) 0.3521(3) 0.079(3) Uani 1 1 d . . . . .
H103 H 0.892007 0.496937 0.385708 0.094 Uiso 1 1 calc R U . . .
C104 C 0.9113(5) 0.4499(6) 0.3212(4) 0.083(3) Uani 1 1 d . . . . .
H104 H 0.928620 0.396650 0.333264 0.100 Uiso 1 1 calc R U . . .
C105 C 0.9093(5) 0.4659(5) 0.2721(3) 0.075(3) Uani 1 1 d . . . . .
H105 H 0.924255 0.423799 0.250662 0.091 Uiso 1 1 calc R U . . .
C106 C 0.8854(5) 0.5437(5) 0.2541(3) 0.063(2) Uani 1 1 d . . . . .
C107 C 0.8371(6) 0.6500(5) 0.3717(3) 0.073(2) Uani 1 1 d . . . . .
C108 C 0.8935(5) 0.6526(5) 0.3993(3) 0.077(3) Uani 1 1 d . . . . .
H108 H 0.947611 0.614315 0.393827 0.093 Uiso 1 1 calc R U . . .
C109 C 0.8724(6) 0.7081(6) 0.4333(3) 0.076(2) Uani 1 1 d D . . . .
C110 C 0.7963(5) 0.7635(5) 0.4399(3) 0.068(2) Uani 1 1 d . . . . .
H110 H 0.782028 0.803119 0.463037 0.082 Uiso 1 1 calc R U . . .
C111 C 0.7377(6) 0.7650(5) 0.4141(3) 0.071(2) Uani 1 1 d . . . . .
C112 C 0.7608(5) 0.7071(5) 0.3811(3) 0.068(2) Uani 1 1 d . . . . .
H112 H 0.721235 0.706571 0.363622 0.082 Uiso 1 1 calc R U . . .
C113 C 0.9314(17) 0.718(2) 0.4611(11) 0.086(4) Uani 0.456(13) 1 d DG . P E 1
C114 C 0.9302(18) 0.691(2) 0.5095(11) 0.111(6) Uani 0.456(13) 1 d DG . P E 1
C115 C 0.988(2) 0.695(2) 0.5341(9) 0.164(9) Uani 0.456(13) 1 d G . P E 1
H115 H 0.987042 0.675763 0.567236 0.197 Uiso 0.456(13) 1 calc R U P E 1
C116 C 1.047(2) 0.726(3) 0.5104(10) 0.181(8) Uani 0.456(13) 1 d DG . P E 1
C117 C 1.0477(18) 0.754(2) 0.4620(10) 0.134(8) Uani 0.456(13) 1 d G . P E 1
H117 H 1.087853 0.775353 0.445724 0.161 Uiso 0.456(13) 1 calc R U P E 1
C118 C 0.9901(18) 0.750(2) 0.4373(8) 0.104(5) Uani 0.456(13) 1 d DG . P E 1
C122 C 1.1005(17) 0.7501(19) 0.5360(10) 0.226(7) Uani 0.456(13) 1 d D . P E 1
H122 H 1.128115 0.783848 0.514326 0.272 Uiso 0.456(13) 1 calc R U P E 1
C123 C 1.0460(18) 0.791(2) 0.5829(11) 0.226(7) Uani 0.456(13) 1 d D . P E 1
H23D H 1.000535 0.837693 0.574320 0.340 Uiso 0.456(13) 1 calc R U P E 1
H23E H 1.078586 0.808411 0.600010 0.340 Uiso 0.456(13) 1 calc R U P E 1
H23F H 1.024110 0.754690 0.604188 0.340 Uiso 0.456(13) 1 calc R U P E 1
C124 C 1.1615(19) 0.668(2) 0.5468(11) 0.226(7) Uani 0.456(13) 1 d D . P E 1
H24D H 1.187448 0.639394 0.516295 0.340 Uiso 0.456(13) 1 d R U P E 1
H24E H 1.133773 0.637451 0.570101 0.340 Uiso 0.456(13) 1 d R U P E 1
H24F H 1.203606 0.675178 0.560930 0.340 Uiso 0.456(13) 1 d R U P E 1
C119 C 0.871(2) 0.653(3) 0.5383(15) 0.115(6) Uani 0.456(13) 1 d D . P E 1
H119 H 0.832887 0.655305 0.516180 0.138 Uiso 0.456(13) 1 calc R U P E 1
C120 C 0.907(4) 0.565(3) 0.555(2) 0.162(11) Uani 0.456(13) 1 d D . P E 1
H20D H 0.928522 0.532325 0.526041 0.242 Uiso 0.456(13) 1 calc R U P E 1
H20E H 0.864287 0.550239 0.577046 0.242 Uiso 0.456(13) 1 calc R U P E 1
H20F H 0.951785 0.558294 0.571754 0.242 Uiso 0.456(13) 1 calc R U P E 1
C121 C 0.816(4) 0.700(3) 0.584(2) 0.140(10) Uani 0.456(13) 1 d D . P E 1
H21D H 0.781635 0.752654 0.574057 0.210 Uiso 0.456(13) 1 d R U P E 1
H21E H 0.851903 0.703925 0.604311 0.210 Uiso 0.456(13) 1 d R U P E 1
H21F H 0.781303 0.671254 0.602166 0.210 Uiso 0.456(13) 1 d R U P E 1
C125 C 0.9969(19) 0.7781(14) 0.3839(8) 0.094(3) Uani 0.456(13) 1 d D . P E 1
H125 H 0.946727 0.781127 0.372476 0.113 Uiso 0.456(13) 1 calc R U P E 1
C126 C 1.0722(17) 0.7257(18) 0.3500(13) 0.115(7) Uani 0.456(13) 1 d D . P E 1
H26D H 1.075500 0.750168 0.316955 0.172 Uiso 0.456(13) 1 calc R U P E 1
H26E H 1.068134 0.673785 0.348976 0.172 Uiso 0.456(13) 1 calc R U P E 1
H26F H 1.121560 0.719264 0.362200 0.172 Uiso 0.456(13) 1 calc R U P E 1
C127 C 0.9994(19) 0.8623(15) 0.3818(14) 0.128(6) Uani 0.456(13) 1 d D . P E 1
H27D H 0.985027 0.889622 0.351097 0.191 Uiso 0.456(13) 1 calc R U P E 1
H27E H 1.054830 0.858699 0.383386 0.191 Uiso 0.456(13) 1 calc R U P E 1
H27F H 0.960088 0.891823 0.409613 0.191 Uiso 0.456(13) 1 calc R U P E 1
C13D C 0.9387(14) 0.6975(18) 0.4607(9) 0.086(4) Uani 0.544(13) 1 d DG . P E 2
C14D C 0.9308(14) 0.6658(19) 0.5083(9) 0.111(6) Uani 0.544(13) 1 d DG . P E 2
C15D C 0.9864(17) 0.662(2) 0.5370(7) 0.164(9) Uani 0.544(13) 1 d G . P E 2
H15D H 0.980955 0.640338 0.569517 0.197 Uiso 0.544(13) 1 calc R U P E 2
C16D C 1.0498(17) 0.690(2) 0.5181(8) 0.181(8) Uani 0.544(13) 1 d DG . P E 2
C17D C 1.0577(15) 0.7217(19) 0.4705(8) 0.134(8) Uani 0.544(13) 1 d G . P E 2
H17D H 1.101038 0.740783 0.457537 0.161 Uiso 0.544(13) 1 calc R U P E 2
C18D C 1.0022(15) 0.7254(16) 0.4418(7) 0.104(5) Uani 0.544(13) 1 d DG . P E 2
C22D C 1.1173(13) 0.680(2) 0.5456(8) 0.226(7) Uani 0.544(13) 1 d D . P E 2
H22D H 1.124396 0.630145 0.566032 0.272 Uiso 0.544(13) 1 calc R U P E 2
C23D C 1.0997(15) 0.746(2) 0.5815(9) 0.226(7) Uani 0.544(13) 1 d D . P E 2
H23G H 1.096302 0.795544 0.562907 0.340 Uiso 0.544(13) 1 calc R U P E 2
H23H H 1.144079 0.730757 0.599856 0.340 Uiso 0.544(13) 1 calc R U P E 2
H23I H 1.047524 0.752914 0.604334 0.340 Uiso 0.544(13) 1 calc R U P E 2
C24D C 1.2031(13) 0.6726(18) 0.5163(9) 0.226(7) Uani 0.544(13) 1 d D . P E 2
H24G H 1.218229 0.636889 0.489299 0.340 Uiso 0.544(13) 1 calc R U P E 2
H24H H 1.243055 0.651397 0.537901 0.340 Uiso 0.544(13) 1 calc R U P E 2
H24I H 1.202724 0.724863 0.503098 0.340 Uiso 0.544(13) 1 calc R U P E 2
C19D C 0.8633(19) 0.633(2) 0.5315(13) 0.115(6) Uani 0.544(13) 1 d D . P E 2
H19D H 0.827035 0.642213 0.507352 0.138 Uiso 0.544(13) 1 calc R U P E 2
C20D C 0.895(3) 0.545(2) 0.5446(17) 0.162(11) Uani 0.544(13) 1 d D . P E 2
H20G H 0.919153 0.514719 0.514527 0.242 Uiso 0.544(13) 1 calc R U P E 2
H20H H 0.848761 0.529467 0.562877 0.242 Uiso 0.544(13) 1 calc R U P E 2
H20I H 0.936098 0.532678 0.564905 0.242 Uiso 0.544(13) 1 calc R U P E 2
C21D C 0.810(3) 0.678(3) 0.5783(17) 0.140(10) Uani 0.544(13) 1 d D . P E 2
H21G H 0.790736 0.734897 0.570317 0.210 Uiso 0.544(13) 1 d R U P E 2
H21H H 0.842400 0.666264 0.603864 0.210 Uiso 0.544(13) 1 d R U P E 2
H21I H 0.762303 0.661656 0.590004 0.210 Uiso 0.544(13) 1 d R U P E 2
C25D C 1.0087(14) 0.7617(13) 0.3897(7) 0.094(3) Uani 0.544(13) 1 d D . P E 2
H25D H 0.980311 0.737754 0.372631 0.113 Uiso 0.544(13) 1 calc R U P E 2
C26D C 1.0979(12) 0.7347(16) 0.3614(10) 0.115(7) Uani 0.544(13) 1 d D . P E 2
H26G H 1.098611 0.749114 0.326525 0.172 Uiso 0.544(13) 1 calc R U P E 2
H26H H 1.123717 0.677220 0.365425 0.172 Uiso 0.544(13) 1 calc R U P E 2
H26I H 1.128174 0.760605 0.374094 0.172 Uiso 0.544(13) 1 calc R U P E 2
C27D C 0.9661(14) 0.8515(12) 0.3829(12) 0.128(6) Uani 0.544(13) 1 d D . P E 2
H27G H 0.970582 0.865721 0.347865 0.191 Uiso 0.544(13) 1 calc R U P E 2
H27H H 0.992483 0.878922 0.397810 0.191 Uiso 0.544(13) 1 calc R U P E 2
H27I H 0.908022 0.867005 0.398764 0.191 Uiso 0.544(13) 1 calc R U P E 2
C128 C 0.6529(6) 0.8254(5) 0.4225(3) 0.076(2) Uani 1 1 d . . . . .
C129 C 0.5856(6) 0.8053(5) 0.4479(3) 0.079(3) Uani 1 1 d . . . . .
C130 C 0.5093(6) 0.8616(6) 0.4539(3) 0.096(3) Uani 1 1 d . . . . .
H130 H 0.464881 0.848111 0.472803 0.115 Uiso 1 1 calc R U . . .
C131 C 0.4928(6) 0.9376(6) 0.4338(3) 0.089(3) Uani 1 1 d . . . . .
C132 C 0.5585(6) 0.9574(6) 0.4088(4) 0.097(3) Uani 1 1 d . . . . .
H132 H 0.548233 1.009744 0.395519 0.117 Uiso 1 1 calc R U . . .
C133 C 0.6380(6) 0.9050(6) 0.4021(3) 0.090(3) Uani 1 1 d . . . . .
C134 C 0.5989(5) 0.7215(5) 0.4717(4) 0.091(3) Uani 1 1 d . . . . .
H134 H 0.646456 0.683659 0.449920 0.109 Uiso 1 1 calc R U . . .
C135 C 0.6248(6) 0.7178(6) 0.5211(4) 0.137(4) Uani 1 1 d . . . . .
H13A H 0.666987 0.741455 0.516851 0.205 Uiso 1 1 calc R U . . .
H13B H 0.646984 0.662557 0.532503 0.205 Uiso 1 1 calc R U . . .
H13C H 0.577013 0.747164 0.545321 0.205 Uiso 1 1 calc R U . . .
C136 C 0.5281(6) 0.6941(6) 0.4772(4) 0.124(4) Uani 1 1 d . . . . .
H13D H 0.541832 0.641248 0.493098 0.186 Uiso 1 1 calc R U . . .
H13E H 0.516907 0.692052 0.444822 0.186 Uiso 1 1 calc R U . . .
H13F H 0.479403 0.730987 0.497367 0.186 Uiso 1 1 calc R U . . .
C137 C 0.4058(6) 0.9956(6) 0.4385(4) 0.113(3) Uani 1 1 d . . . . .
H137 H 0.371636 0.972306 0.464160 0.135 Uiso 1 1 calc R U . . .
C138 C 0.3915(7) 1.0743(6) 0.4557(4) 0.144(4) Uani 1 1 d . . . . .
H13G H 0.333496 1.107664 0.457813 0.216 Uiso 1 1 calc R U . . .
H13H H 0.425744 1.098916 0.432524 0.216 Uiso 1 1 calc R U . . .
H13I H 0.405654 1.068393 0.488073 0.216 Uiso 1 1 calc R U . . .
C139 C 0.3742(6) 1.0010(6) 0.3909(4) 0.131(4) Uani 1 1 d . . . . .
H13J H 0.377966 0.948392 0.383423 0.197 Uiso 1 1 calc R U . . .
H13K H 0.407773 1.020856 0.363902 0.197 Uiso 1 1 calc R U . . .
H13L H 0.316924 1.037135 0.395117 0.197 Uiso 1 1 calc R U . . .
C140 C 0.7092(6) 0.9282(6) 0.3747(4) 0.121(4) Uani 1 1 d . . . . .
H140 H 0.758726 0.879334 0.366152 0.145 Uiso 1 1 calc R U . . .
C141 C 0.7274(8) 0.9791(7) 0.4088(5) 0.173(5) Uani 1 1 d . . . . .
H14A H 0.766231 1.002767 0.389775 0.260 Uiso 1 1 calc R U . . .
H14B H 0.751205 0.945287 0.435499 0.260 Uiso 1 1 calc R U . . .
H14C H 0.676184 1.021022 0.422584 0.260 Uiso 1 1 calc R U . . .
C142 C 0.6903(6) 0.9781(6) 0.3271(4) 0.142(4) Uani 1 1 d . . . . .
H14D H 0.631977 1.011535 0.332233 0.213 Uiso 1 1 calc R U . . .
H14E H 0.703271 0.942690 0.300146 0.213 Uiso 1 1 calc R U . . .
H14F H 0.723690 1.011496 0.318862 0.213 Uiso 1 1 calc R U . . .
C143 C 0.8910(4) 0.5574(4) 0.1998(3) 0.058(2) Uani 1 1 d . . . . .
C144 C 0.9369(4) 0.5990(4) 0.1727(3) 0.060(2) Uani 1 1 d . . . . .
H144 H 0.965424 0.620005 0.188804 0.072 Uiso 1 1 calc R U . . .
C145 C 0.9429(4) 0.6112(5) 0.1225(3) 0.062(2) Uani 1 1 d . . . . .
C146 C 0.9009(4) 0.5795(4) 0.0998(3) 0.057(2) Uani 1 1 d . . . . .
H146 H 0.904793 0.587213 0.065306 0.068 Uiso 1 1 calc R U . . .
C147 C 0.8538(4) 0.5373(4) 0.1252(3) 0.055(2) Uani 1 1 d . . . . .
C148 C 0.8502(4) 0.5259(4) 0.1760(3) 0.055(2) Uani 1 1 d . . . . .
H148 H 0.819221 0.496001 0.194367 0.066 Uiso 1 1 calc R U . . .
C149 C 0.9936(4) 0.6572(4) 0.0944(3) 0.053(2) Uani 1 1 d . . . . .
C150 C 1.0786(5) 0.6177(5) 0.0803(3) 0.059(2) Uani 1 1 d . . . . .
C151 C 1.1261(5) 0.6625(5) 0.0561(3) 0.065(2) Uani 1 1 d . . . . .
H151 H 1.183770 0.636751 0.046421 0.078 Uiso 1 1 calc R U . . .
C152 C 1.0915(5) 0.7430(5) 0.0458(3) 0.063(2) Uani 1 1 d . . . . .
C153 C 1.0073(5) 0.7795(5) 0.0610(3) 0.069(2) Uani 1 1 d . . . . .
H153 H 0.982726 0.834863 0.055105 0.083 Uiso 1 1 calc R U . . .
C154 C 0.9576(4) 0.7378(5) 0.0847(3) 0.054(2) Uani 1 1 d . . . . .
C155 C 1.1211(5) 0.5290(5) 0.0880(3) 0.067(2) Uani 1 1 d D . . . .
H155 H 1.083387 0.511012 0.114430 0.081 Uiso 1 1 calc R U . . .
C156 C 1.2016(5) 0.5063(5) 0.1052(3) 0.101(3) Uani 1 1 d D . . . .
H15A H 1.193858 0.538950 0.132636 0.151 Uiso 1 1 calc R U . . .
H15B H 1.243260 0.514844 0.078177 0.151 Uiso 1 1 calc R U . . .
H15C H 1.219647 0.450405 0.115845 0.151 Uiso 1 1 calc R U . . .
C157 C 1.1333(5) 0.4846(5) 0.0425(3) 0.095(3) Uani 1 1 d D . . . .
H15E H 1.080762 0.499460 0.032025 0.142 Uiso 1 1 calc R U . . .
H15F H 1.154240 0.427537 0.049972 0.142 Uiso 1 1 calc R U . . .
H15G H 1.172879 0.498015 0.016160 0.142 Uiso 1 1 calc R U . . .
C158 C 1.1459(5) 0.7894(5) 0.0218(3) 0.080(3) Uani 1 1 d . . . . .
H158 H 1.189669 0.755607 -0.003863 0.096 Uiso 1 1 calc R U . . .
C159 C 1.1873(6) 0.8055(6) 0.0574(4) 0.140(4) Uani 1 1 d . . . . .
H15H H 1.210364 0.757018 0.076636 0.210 Uiso 1 1 calc R U . . .
H15I H 1.147446 0.846631 0.079375 0.210 Uiso 1 1 calc R U . . .
H15J H 1.231503 0.823462 0.039737 0.210 Uiso 1 1 calc R U . . .
C160 C 1.1016(5) 0.8655(5) -0.0030(4) 0.111(4) Uani 1 1 d . . . . .
H16A H 1.071525 0.855348 -0.025166 0.166 Uiso 1 1 calc R U . . .
H16B H 1.141433 0.888214 -0.021789 0.166 Uiso 1 1 calc R U . . .
H16C H 1.062942 0.902616 0.021734 0.166 Uiso 1 1 calc R U . . .
C161 C 0.8653(5) 0.7815(5) 0.0994(3) 0.070(2) Uani 1 1 d . . . . .
H161 H 0.842320 0.745709 0.122568 0.083 Uiso 1 1 calc R U . . .
C162 C 0.8428(5) 0.8569(5) 0.1252(4) 0.106(3) Uani 1 1 d . . . . .
H16D H 0.782920 0.881544 0.134165 0.158 Uiso 1 1 calc R U . . .
H16E H 0.864755 0.893265 0.103438 0.158 Uiso 1 1 calc R U . . .
H16F H 0.866149 0.845169 0.154934 0.158 Uiso 1 1 calc R U . . .
C163 C 0.8264(5) 0.7965(6) 0.0539(4) 0.120(4) Uani 1 1 d . . . . .
H16G H 0.841474 0.746370 0.038087 0.180 Uiso 1 1 calc R U . . .
H16H H 0.846308 0.832925 0.030872 0.180 Uiso 1 1 calc R U . . .
H16I H 0.766496 0.819903 0.063742 0.180 Uiso 1 1 calc R U . . .
C164 C 0.8055(5) 0.5049(5) 0.1021(3) 0.058(2) Uani 1 1 d . . . . .
C165 C 0.8369(5) 0.4263(5) 0.0881(3) 0.055(2) Uani 1 1 d . . . . .
C166 C 0.7900(5) 0.3969(5) 0.0693(3) 0.067(2) Uani 1 1 d . . . . .
H166 H 0.811954 0.343110 0.060477 0.081 Uiso 1 1 calc R U . . .
C167 C 0.7109(5) 0.4436(5) 0.0628(3) 0.062(2) Uani 1 1 d . . . . .
C168 C 0.6800(5) 0.5226(5) 0.0772(3) 0.068(2) Uani 1 1 d . . . . .
H168 H 0.625446 0.554963 0.074346 0.082 Uiso 1 1 calc R U . . .
C169 C 0.7262(5) 0.5546(5) 0.0954(3) 0.058(2) Uani 1 1 d . . . . .
C170 C 0.9229(5) 0.3713(5) 0.0967(3) 0.067(2) Uani 1 1 d . . . . .
H170 H 0.943700 0.401604 0.114773 0.080 Uiso 1 1 calc R U . . .
C171 C 0.9175(5) 0.2980(5) 0.1295(4) 0.112(4) Uani 1 1 d . . . . .
H17A H 0.877822 0.315527 0.160017 0.168 Uiso 1 1 calc R U . . .
H17B H 0.971556 0.266403 0.136960 0.168 Uiso 1 1 calc R U . . .
H17C H 0.899644 0.265800 0.112014 0.168 Uiso 1 1 calc R U . . .
C172 C 0.9829(5) 0.3468(5) 0.0494(3) 0.097(3) Uani 1 1 d . . . . .
H17E H 0.984331 0.393965 0.029124 0.145 Uiso 1 1 calc R U . . .
H17F H 0.965945 0.314026 0.031828 0.145 Uiso 1 1 calc R U . . .
H17G H 1.037734 0.316382 0.056210 0.145 Uiso 1 1 calc R U . . .
C173 C 0.6583(5) 0.4083(5) 0.0446(3) 0.086(3) Uani 1 1 d D . . . .
H73E H 0.697779 0.378758 0.015852 0.104 Uiso 0.349(14) 1 calc R U P F 2
H73F H 0.692948 0.357179 0.028395 0.104 Uiso 0.651(14) 1 calc R U P F 1
C174 C 0.5955(10) 0.3955(11) 0.0895(5) 0.094(4) Uani 0.651(14) 1 d D . P F 1
H17H H 0.624899 0.360155 0.113752 0.141 Uiso 0.651(14) 1 calc R U P F 1
H17I H 0.561237 0.371679 0.079010 0.141 Uiso 0.651(14) 1 calc R U P F 1
H17J H 0.560771 0.446458 0.104102 0.141 Uiso 0.651(14) 1 calc R U P F 1
C175 C 0.6116(9) 0.4680(11) 0.0089(7) 0.080(4) Uani 0.651(14) 1 d D . P F 1
H17K H 0.578807 0.517920 0.025268 0.120 Uiso 0.651(14) 1 calc R U P F 1
H17L H 0.575279 0.447155 -0.002025 0.120 Uiso 0.651(14) 1 calc R U P F 1
H17M H 0.650781 0.477139 -0.019513 0.120 Uiso 0.651(14) 1 calc R U P F 1
C74E C 0.6453(19) 0.3403(15) 0.0783(10) 0.094(4) Uani 0.349(14) 1 d D . P F 2
H74G H 0.605224 0.361615 0.108124 0.141 Uiso 0.349(14) 1 calc R U P F 2
H74H H 0.697537 0.305753 0.087095 0.141 Uiso 0.349(14) 1 calc R U P F 2
H74I H 0.624725 0.309833 0.061351 0.141 Uiso 0.349(14) 1 calc R U P F 2
C75E C 0.5843(16) 0.454(2) 0.0220(14) 0.080(4) Uani 0.349(14) 1 d D . P F 2
H75G H 0.596032 0.494640 -0.001039 0.120 Uiso 0.349(14) 1 calc R U P F 2
H75H H 0.537097 0.478790 0.047820 0.120 Uiso 0.349(14) 1 calc R U P F 2
H75I H 0.571907 0.417544 0.004470 0.120 Uiso 0.349(14) 1 calc R U P F 2
C176 C 0.6865(5) 0.6405(5) 0.1106(3) 0.074(2) Uani 1 1 d . . . . .
H176 H 0.726268 0.653054 0.125279 0.089 Uiso 1 1 calc R U . . .
C177 C 0.6080(5) 0.6567(5) 0.1482(3) 0.090(3) Uani 1 1 d . . . . .
H17N H 0.589549 0.710504 0.159748 0.135 Uiso 1 1 calc R U . . .
H17O H 0.617623 0.618694 0.175903 0.135 Uiso 1 1 calc R U . . .
H17P H 0.565775 0.651327 0.133296 0.135 Uiso 1 1 calc R U . . .
C178 C 0.6705(6) 0.6949(5) 0.0656(3) 0.108(3) Uani 1 1 d . . . . .
H17Q H 0.651067 0.750063 0.074951 0.162 Uiso 1 1 calc R U . . .
H17R H 0.628628 0.686328 0.051980 0.162 Uiso 1 1 calc R U . . .
H17S H 0.721392 0.683182 0.040969 0.162 Uiso 1 1 calc R U . . .
C179 C 0.7629(5) 0.7155(5) 0.2417(3) 0.074(2) Uani 1 1 d . . . . .
H17T H 0.776167 0.680335 0.214136 0.088 Uiso 1 1 calc R U . . .
H17U H 0.758187 0.768959 0.227438 0.088 Uiso 1 1 calc R U . . .
C180 C 0.6818(5) 0.7197(5) 0.2720(3) 0.059(2) Uani 1 1 d . . . . .
C181 C 0.6324(5) 0.7864(5) 0.2976(3) 0.081(3) Uani 1 1 d . . . . .
H181 H 0.650168 0.829782 0.295902 0.097 Uiso 1 1 calc R U . . .
C182 C 0.5549(6) 0.7908(6) 0.3265(3) 0.089(3) Uani 1 1 d . . . . .
H182 H 0.521705 0.836933 0.344399 0.107 Uiso 1 1 calc R U . . .
C183 C 0.5274(6) 0.7294(7) 0.3288(4) 0.103(3) Uani 1 1 d . . . . .
H183 H 0.474630 0.733073 0.347052 0.124 Uiso 1 1 calc R U . . .
C184 C 0.5789(6) 0.6620(6) 0.3038(4) 0.099(3) Uani 1 1 d . . . . .
H184 H 0.562305 0.617737 0.306144 0.119 Uiso 1 1 calc R U . . .
C185 C 0.6541(5) 0.6580(5) 0.2753(3) 0.083(3) Uani 1 1 d . . . . .
H185 H 0.687380 0.611654 0.257609 0.099 Uiso 1 1 calc R U . . .
C1S C 0.6533(9) 0.7816(9) 0.6984(5) 0.200(6) Uani 1 1 d D U . . .
H1S1 H 0.650941 0.817410 0.722779 0.299 Uiso 1 1 calc R U . . .
H1S2 H 0.692749 0.785617 0.668681 0.299 Uiso 1 1 calc R U . . .
H1S3 H 0.670540 0.727175 0.711816 0.299 Uiso 1 1 calc R U . . .
C2S C 0.5730(12) 0.8034(11) 0.6867(6) 0.251(8) Uani 1 1 d D U . . .
H2S1 H 0.533656 0.814120 0.718398 0.301 Uiso 1 1 calc R U . . .
H2S2 H 0.562886 0.854938 0.668528 0.301 Uiso 1 1 calc R U . . .
C3S C 0.5475(9) 0.7583(9) 0.6609(5) 0.195(6) Uani 1 1 d D U . . .
H3S1 H 0.555897 0.707372 0.679539 0.234 Uiso 1 1 calc R U . . .
H3S2 H 0.587666 0.746262 0.629504 0.234 Uiso 1 1 calc R U . . .
C4S C 0.4670(9) 0.7820(10) 0.6483(5) 0.197(6) Uani 1 1 d D U . . .
H4S1 H 0.427228 0.799331 0.679301 0.237 Uiso 1 1 calc R U . . .
H4S2 H 0.461370 0.830433 0.627160 0.237 Uiso 1 1 calc R U . . .
C5S C 0.4362(10) 0.7380(11) 0.6262(5) 0.212(7) Uani 1 1 d D U . . .
H5S1 H 0.440050 0.690092 0.647554 0.255 Uiso 1 1 calc R U . . .
H5S2 H 0.475965 0.719771 0.595268 0.255 Uiso 1 1 calc R U . . .
C6S C 0.3543(8) 0.7662(8) 0.6136(5) 0.192(6) Uani 1 1 d D U . . .
H6S1 H 0.346865 0.723049 0.599658 0.288 Uiso 1 1 calc R U . . .
H6S2 H 0.349268 0.810380 0.589558 0.288 Uiso 1 1 calc R U . . .
H6S3 H 0.312181 0.783888 0.643229 0.288 Uiso 1 1 calc R U . . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
P1 O1 1.447(6) . ?
P1 O1D 1.45(2) . ?
P1 N1 1.667(6) . ?
N1 C1 1.412(9) . ?
N1 C79 1.487(8) . ?
C1 C6 1.390(9) . ?
C1 C2 1.432(10) . ?
C2 C3 1.365(10) . ?
C2 C7 1.494(9) . ?
C3 C4 1.385(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.360(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.408(9) . ?
C5 H5 0.9500 . ?
C6 C43 1.497(10) . ?
C7 C12 1.377(9) . ?
C7 C8 1.385(9) . ?
C8 C9 1.400(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.408(9) . ?
C9 C13 1.477(10) . ?
C10 C11 1.386(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.402(9) . ?
C11 C28 1.473(10) . ?
C12 H12 0.9500 . ?
C13 C18 1.394(10) . ?
C13 C14 1.424(10) . ?
C14 C15 1.377(10) . ?
C14 C19 1.518(10) . ?
C15 C16 1.393(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.385(10) . ?
C16 C22 1.466(11) . ?
C17 C18 1.380(10) . ?
C17 H17 0.9500 . ?
C18 C25 1.516(10) . ?
C19 C20 1.511(9) . ?
C19 C21 1.539(10) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.546(11) . ?
C22 C23 1.552(11) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.540(10) . ?
C25 C27 1.558(10) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C33 1.384(10) . ?
C28 C29 1.407(10) . ?
C29 C30 1.375(10) . ?
C29 C34 1.518(11) . ?
C30 C31 1.395(10) . ?
C30 H30 0.9500 . ?
C31 C32 1.368(11) . ?
C31 C37 1.532(12) . ?
C32 C33 1.408(10) . ?
C32 H32 0.9500 . ?
C33 C40 1.510(11) . ?
C34 C36 1.506(11) . ?
C34 C35 1.556(12) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C39 1.509(13) . ?
C37 C38 1.540(14) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C42 1.519(10) . ?
C40 C41 1.543(10) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C48 1.371(9) . ?
C43 C44 1.382(9) . ?
C44 C45 1.405(9) . ?
C44 H44 0.9500 . ?
C45 C46 1.395(9) . ?
C45 C49 1.491(9) . ?
C46 C47 1.400(9) . ?
C46 H46 0.9500 . ?
C47 C48 1.415(9) . ?
C47 C64 1.514(10) . ?
C48 H48 0.9500 . ?
C49 C50 1.388(9) . ?
C49 C54 1.400(10) . ?
C50 C51 1.381(9) . ?
C50 C55 1.531(10) . ?
C51 C52 1.371(10) . ?
C51 H51 0.9500 . ?
C52 C53 1.402(10) . ?
C52 C58 1.528(10) . ?
C53 C54 1.389(9) . ?
C53 H53 0.9500 . ?
C54 C61 1.526(10) . ?
C55 C56 1.509(10) . ?
C55 C57 1.535(9) . ?
C55 H55 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C60D 1.445(15) . ?
C58 C60 1.476(11) . ?
C58 C59D 1.490(16) . ?
C58 C59 1.515(11) . ?
C58 H58 1.0000 . ?
C58 H58D 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C59D H59D 0.9800 . ?
C59D H59E 0.9800 . ?
C59D H59F 0.9800 . ?
C60D H60D 0.9800 . ?
C60D H60E 0.9800 . ?
C60D H60F 0.9800 . ?
C61 C63 1.518(11) . ?
C61 C62 1.532(10) . ?
C61 H61 1.0000 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C69 1.390(10) . ?
C64 C65 1.399(10) . ?
C65 C66 1.387(10) . ?
C65 C70 1.509(11) . ?
C66 C67 1.359(11) . ?
C66 H66 0.9500 . ?
C67 C68 1.373(11) . ?
C67 C73 1.566(12) . ?
C68 C69 1.385(10) . ?
C68 H68 0.9500 . ?
C69 C76 1.543(11) . ?
C70 C71 1.497(10) . ?
C70 C72 1.556(11) . ?
C70 H70 1.0000 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74D 1.452(15) . ?
C73 C74 1.474(13) . ?
C73 C75D 1.478(14) . ?
C73 C75 1.480(13) . ?
C73 H73 1.0000 . ?
C73 H73D 1.0000 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C74D H74D 0.9800 . ?
C74D H74E 0.9800 . ?
C74D H74F 0.9800 . ?
C75D H75D 0.9800 . ?
C75D H75E 0.9800 . ?
C75D H75F 0.9800 . ?
C76 C77 1.528(11) . ?
C76 C78 1.539(11) . ?
C76 H76 1.0000 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C80 1.529(10) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 C81 1.368(10) . ?
C80 C85 1.382(11) . ?
C81 C82 1.398(10) . ?
C81 H81 0.9500 . ?
C82 C83 1.374(12) . ?
C82 H82 0.9500 . ?
C83 C84 1.369(12) . ?
C83 H83 0.9500 . ?
C84 C85 1.387(11) . ?
C84 H84 0.9500 . ?
C85 H85 0.9500 . ?
P101 O101 1.501(7) . ?
P101 O10E 1.515(10) . ?
P101 O10D 1.533(10) . ?
P101 N101 1.667(6) . ?
N101 C101 1.417(9) . ?
N101 C179 1.485(9) . ?
C101 C106 1.400(10) . ?
C101 C102 1.402(10) . ?
C102 C103 1.412(10) . ?
C102 C107 1.473(11) . ?
C103 C104 1.345(10) . ?
C103 H103 0.9500 . ?
C104 C105 1.376(10) . ?
C104 H104 0.9500 . ?
C105 C106 1.389(10) . ?
C105 H105 0.9500 . ?
C106 C143 1.501(10) . ?
C107 C112 1.364(10) . ?
C107 C108 1.417(11) . ?
C108 C109 1.361(11) . ?
C108 H108 0.9500 . ?
C109 C110 1.347(10) . ?
C109 C13D 1.496(13) . ?
C109 C113 1.516(14) . ?
C110 C111 1.391(10) . ?
C110 H110 0.9500 . ?
C111 C112 1.366(10) . ?
C111 C128 1.492(11) . ?
C112 H112 0.9500 . ?
C113 C114 1.3900 . ?
C113 C118 1.3900 . ?
C114 C115 1.3900 . ?
C114 C119 1.517(10) . ?
C115 C116 1.3900 . ?
C115 H115 0.9500 . ?
C116 C117 1.3900 . ?
C116 C122 1.528(10) . ?
C117 C118 1.3900 . ?
C117 H117 0.9500 . ?
C118 C125 1.519(10) . ?
C122 C123 1.532(15) . ?
C122 C124 1.533(15) . ?
C122 H122 1.0000 . ?
C123 H23D 0.9800 . ?
C123 H23E 0.9800 . ?
C123 H23F 0.9800 . ?
C124 H24D 0.9800 . ?
C124 H24E 0.9800 . ?
C124 H24F 0.9800 . ?
C119 C120 1.538(14) . ?
C119 C121 1.540(14) . ?
C119 H119 1.0000 . ?
C120 H20D 0.9800 . ?
C120 H20E 0.9800 . ?
C120 H20F 0.9800 . ?
C121 H21D 0.9800 . ?
C121 H21E 0.9800 . ?
C121 H21F 0.9800 . ?
C125 C126 1.518(14) . ?
C125 C127 1.547(14) . ?
C125 H125 1.0000 . ?
C126 H26D 0.9800 . ?
C126 H26E 0.9800 . ?
C126 H26F 0.9800 . ?
C127 H27D 0.9800 . ?
C127 H27E 0.9800 . ?
C127 H27F 0.9800 . ?
C13D C14D 1.3900 . ?
C13D C18D 1.3900 . ?
C14D C15D 1.3900 . ?
C14D C19D 1.528(9) . ?
C15D C16D 1.3900 . ?
C15D H15D 0.9500 . ?
C16D C17D 1.3900 . ?
C16D C22D 1.520(10) . ?
C17D C18D 1.3900 . ?
C17D H17D 0.9500 . ?
C18D C25D 1.529(9) . ?
C22D C24D 1.535(15) . ?
C22D C23D 1.548(15) . ?
C22D H22D 1.0000 . ?
C23D H23G 0.9800 . ?
C23D H23H 0.9800 . ?
C23D H23I 0.9800 . ?
C24D H24G 0.9800 . ?
C24D H24H 0.9800 . ?
C24D H24I 0.9800 . ?
C19D C20D 1.528(13) . ?
C19D C21D 1.549(13) . ?
C19D H19D 1.0000 . ?
C20D H20G 0.9800 . ?
C20D H20H 0.9800 . ?
C20D H20I 0.9800 . ?
C21D H21G 0.9800 . ?
C21D H21H 0.9800 . ?
C21D H21I 0.9800 . ?
C25D C26D 1.535(13) . ?
C25D C27D 1.536(13) . ?
C25D H25D 1.0000 . ?
C26D H26G 0.9800 . ?
C26D H26H 0.9800 . ?
C26D H26I 0.9800 . ?
C27D H27G 0.9800 . ?
C27D H27H 0.9800 . ?
C27D H27I 0.9800 . ?
C128 C129 1.405(10) . ?
C128 C133 1.447(11) . ?
C129 C130 1.355(11) . ?
C129 C134 1.552(11) . ?
C130 C131 1.385(11) . ?
C130 H130 0.9500 . ?
C131 C132 1.375(11) . ?
C131 C137 1.508(12) . ?
C132 C133 1.371(11) . ?
C132 H132 0.9500 . ?
C133 C140 1.512(12) . ?
C134 C136 1.499(11) . ?
C134 C135 1.541(12) . ?
C134 H134 1.0000 . ?
C135 H13A 0.9800 . ?
C135 H13B 0.9800 . ?
C135 H13C 0.9800 . ?
C136 H13D 0.9800 . ?
C136 H13E 0.9800 . ?
C136 H13F 0.9800 . ?
C137 C138 1.477(12) . ?
C137 C139 1.539(12) . ?
C137 H137 1.0000 . ?
C138 H13G 0.9800 . ?
C138 H13H 0.9800 . ?
C138 H13I 0.9800 . ?
C139 H13J 0.9800 . ?
C139 H13K 0.9800 . ?
C139 H13L 0.9800 . ?
C140 C142 1.554(12) . ?
C140 C141 1.565(13) . ?
C140 H140 1.0000 . ?
C141 H14A 0.9800 . ?
C141 H14B 0.9800 . ?
C141 H14C 0.9800 . ?
C142 H14D 0.9800 . ?
C142 H14E 0.9800 . ?
C142 H14F 0.9800 . ?
C143 C144 1.370(9) . ?
C143 C148 1.390(9) . ?
C144 C145 1.383(9) . ?
C144 H144 0.9500 . ?
C145 C146 1.388(9) . ?
C145 C149 1.500(9) . ?
C146 C147 1.378(8) . ?
C146 H146 0.9500 . ?
C147 C148 1.404(9) . ?
C147 C164 1.495(10) . ?
C148 H148 0.9500 . ?
C149 C154 1.389(9) . ?
C149 C150 1.403(9) . ?
C150 C151 1.409(9) . ?
C150 C155 1.521(9) . ?
C151 C152 1.387(9) . ?
C151 H151 0.9500 . ?
C152 C153 1.388(9) . ?
C152 C158 1.520(9) . ?
C153 C154 1.390(9) . ?
C153 H153 0.9500 . ?
C154 C161 1.525(9) . ?
C155 C156 1.517(8) . ?
C155 C157 1.518(9) . ?
C155 H155 1.0000 . ?
C156 H15A 0.9800 . ?
C156 H15B 0.9800 . ?
C156 H15C 0.9800 . ?
C157 H15E 0.9800 . ?
C157 H15F 0.9800 . ?
C157 H15G 0.9800 . ?
C158 C159 1.478(11) . ?
C158 C160 1.498(10) . ?
C158 H158 1.0000 . ?
C159 H15H 0.9800 . ?
C159 H15I 0.9800 . ?
C159 H15J 0.9800 . ?
C160 H16A 0.9800 . ?
C160 H16B 0.9800 . ?
C160 H16C 0.9800 . ?
C161 C162 1.505(10) . ?
C161 C163 1.535(11) . ?
C161 H161 1.0000 . ?
C162 H16D 0.9800 . ?
C162 H16E 0.9800 . ?
C162 H16F 0.9800 . ?
C163 H16G 0.9800 . ?
C163 H16H 0.9800 . ?
C163 H16I 0.9800 . ?
C164 C165 1.396(9) . ?
C164 C169 1.413(9) . ?
C165 C166 1.366(9) . ?
C165 C170 1.548(9) . ?
C166 C167 1.394(10) . ?
C166 H166 0.9500 . ?
C167 C168 1.409(10) . ?
C167 C173 1.517(10) . ?
C168 C169 1.378(9) . ?
C168 H168 0.9500 . ?
C169 C176 1.526(10) . ?
C170 C172 1.501(9) . ?
C170 C171 1.554(9) . ?
C170 H170 1.0000 . ?
C171 H17A 0.9800 . ?
C171 H17B 0.9800 . ?
C171 H17C 0.9800 . ?
C172 H17E 0.9800 . ?
C172 H17F 0.9800 . ?
C172 H17G 0.9800 . ?
C173 C75E 1.509(14) . ?
C173 C175 1.526(11) . ?
C173 C74E 1.528(14) . ?
C173 C174 1.546(11) . ?
C173 H73E 1.0000 . ?
C173 H73F 1.0000 . ?
C174 H17H 0.9800 . ?
C174 H17I 0.9800 . ?
C174 H17J 0.9800 . ?
C175 H17K 0.9800 . ?
C175 H17L 0.9800 . ?
C175 H17M 0.9800 . ?
C74E H74G 0.9800 . ?
C74E H74H 0.9800 . ?
C74E H74I 0.9800 . ?
C75E H75G 0.9800 . ?
C75E H75H 0.9800 . ?
C75E H75I 0.9800 . ?
C176 C177 1.506(9) . ?
C176 C178 1.523(10) . ?
C176 H176 1.0000 . ?
C177 H17N 0.9800 . ?
C177 H17O 0.9800 . ?
C177 H17P 0.9800 . ?
C178 H17Q 0.9800 . ?
C178 H17R 0.9800 . ?
C178 H17S 0.9800 . ?
C179 C180 1.488(9) . ?
C179 H17T 0.9900 . ?
C179 H17U 0.9900 . ?
C180 C181 1.373(10) . ?
C180 C185 1.376(10) . ?
C181 C182 1.419(10) . ?
C181 H181 0.9500 . ?
C182 C183 1.372(11) . ?
C182 H182 0.9500 . ?
C183 C184 1.384(12) . ?
C183 H183 0.9500 . ?
C184 C185 1.384(10) . ?
C184 H184 0.9500 . ?
C185 H185 0.9500 . ?
C1S C2S 1.445(13) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S C3S 1.402(14) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C4S 1.456(13) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S C5S 1.388(13) . ?
C4S H4S1 0.9900 . ?
C4S H4S2 0.9900 . ?
C5S C6S 1.473(12) . ?
C5S H5S1 0.9900 . ?
C5S H5S2 0.9900 . ?
C6S H6S1 0.9800 . ?
C6S H6S2 0.9800 . ?
C6S H6S3 0.9800 . ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
O1 P1 N1 110.0(4) . . ?
O1D P1 N1 112(2) . . ?
C1 N1 C79 121.1(6) . . ?
C1 N1 P1 118.3(5) . . ?
C79 N1 P1 120.6(5) . . ?
C6 C1 N1 121.3(7) . . ?
C6 C1 C2 118.5(8) . . ?
N1 C1 C2 120.2(7) . . ?
C3 C2 C1 118.9(8) . . ?
C3 C2 C7 118.7(8) . . ?
C1 C2 C7 122.4(8) . . ?
C2 C3 C4 122.7(8) . . ?
C2 C3 H3 118.6 . . ?
C4 C3 H3 118.6 . . ?
C5 C4 C3 118.7(8) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C4 C5 C6 121.2(8) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C5 120.0(8) . . ?
C1 C6 C43 123.7(8) . . ?
C5 C6 C43 116.3(7) . . ?
C12 C7 C8 119.4(7) . . ?
C12 C7 C2 118.7(8) . . ?
C8 C7 C2 121.9(7) . . ?
C7 C8 C9 121.9(8) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 H8 119.0 . . ?
C8 C9 C10 116.9(8) . . ?
C8 C9 C13 119.9(7) . . ?
C10 C9 C13 123.1(8) . . ?
C11 C10 C9 122.4(8) . . ?
C11 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
C10 C11 C12 118.2(7) . . ?
C10 C11 C28 120.5(7) . . ?
C12 C11 C28 121.3(8) . . ?
C7 C12 C11 121.2(8) . . ?
C7 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C18 C13 C14 118.6(9) . . ?
C18 C13 C9 121.0(8) . . ?
C14 C13 C9 120.4(8) . . ?
C15 C14 C13 118.0(9) . . ?
C15 C14 C19 121.6(8) . . ?
C13 C14 C19 120.4(8) . . ?
C14 C15 C16 124.4(9) . . ?
C14 C15 H15 117.8 . . ?
C16 C15 H15 117.8 . . ?
C17 C16 C15 116.0(9) . . ?
C17 C16 C22 125.0(10) . . ?
C15 C16 C22 118.9(9) . . ?
C18 C17 C16 122.4(10) . . ?
C18 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
C17 C18 C13 120.6(9) . . ?
C17 C18 C25 118.4(9) . . ?
C13 C18 C25 120.9(9) . . ?
C20 C19 C14 111.8(7) . . ?
C20 C19 C21 110.1(7) . . ?
C14 C19 C21 111.5(7) . . ?
C20 C19 H19 107.8 . . ?
C14 C19 H19 107.8 . . ?
C21 C19 H19 107.8 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C22 C24 114.5(8) . . ?
C16 C22 C23 112.3(8) . . ?
C24 C22 C23 108.5(8) . . ?
C16 C22 H22 107.0 . . ?
C24 C22 H22 107.0 . . ?
C23 C22 H22 107.0 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C18 C25 C26 112.4(7) . . ?
C18 C25 C27 109.6(7) . . ?
C26 C25 C27 109.9(8) . . ?
C18 C25 H25 108.3 . . ?
C26 C25 H25 108.3 . . ?
C27 C25 H25 108.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C33 C28 C29 118.7(8) . . ?
C33 C28 C11 120.3(8) . . ?
C29 C28 C11 121.0(8) . . ?
C30 C29 C28 119.7(8) . . ?
C30 C29 C34 117.8(9) . . ?
C28 C29 C34 122.5(8) . . ?
C29 C30 C31 121.9(9) . . ?
C29 C30 H30 119.0 . . ?
C31 C30 H30 119.0 . . ?
C32 C31 C30 118.4(8) . . ?
C32 C31 C37 121.6(9) . . ?
C30 C31 C37 120.0(9) . . ?
C31 C32 C33 120.9(8) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C28 C33 C32 120.4(9) . . ?
C28 C33 C40 121.9(8) . . ?
C32 C33 C40 117.6(8) . . ?
C36 C34 C29 113.6(8) . . ?
C36 C34 C35 112.0(9) . . ?
C29 C34 C35 111.1(8) . . ?
C36 C34 H34 106.5 . . ?
C29 C34 H34 106.5 . . ?
C35 C34 H34 106.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C39 C37 C31 111.3(10) . . ?
C39 C37 C38 112.4(9) . . ?
C31 C37 C38 110.2(9) . . ?
C39 C37 H37 107.6 . . ?
C31 C37 H37 107.6 . . ?
C38 C37 H37 107.6 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C33 C40 C42 115.1(7) . . ?
C33 C40 C41 112.7(8) . . ?
C42 C40 C41 109.3(7) . . ?
C33 C40 H40 106.4 . . ?
C42 C40 H40 106.4 . . ?
C41 C40 H40 106.4 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C48 C43 C44 118.5(7) . . ?
C48 C43 C6 120.2(7) . . ?
C44 C43 C6 121.2(7) . . ?
C43 C44 C45 122.1(7) . . ?
C43 C44 H44 119.0 . . ?
C45 C44 H44 119.0 . . ?
C46 C45 C44 118.0(7) . . ?
C46 C45 C49 122.9(7) . . ?
C44 C45 C49 119.0(7) . . ?
C45 C46 C47 121.6(7) . . ?
C45 C46 H46 119.2 . . ?
C47 C46 H46 119.2 . . ?
C46 C47 C48 117.5(7) . . ?
C46 C47 C64 122.3(7) . . ?
C48 C47 C64 120.2(7) . . ?
C43 C48 C47 122.3(7) . . ?
C43 C48 H48 118.9 . . ?
C47 C48 H48 118.9 . . ?
C50 C49 C54 119.5(7) . . ?
C50 C49 C45 121.4(8) . . ?
C54 C49 C45 118.9(7) . . ?
C51 C50 C49 118.4(8) . . ?
C51 C50 C55 119.2(8) . . ?
C49 C50 C55 122.4(7) . . ?
C52 C51 C50 124.4(8) . . ?
C52 C51 H51 117.8 . . ?
C50 C51 H51 117.8 . . ?
C51 C52 C53 116.4(8) . . ?
C51 C52 C58 121.5(8) . . ?
C53 C52 C58 121.8(9) . . ?
C54 C53 C52 121.2(8) . . ?
C54 C53 H53 119.4 . . ?
C52 C53 H53 119.4 . . ?
C53 C54 C49 120.0(8) . . ?
C53 C54 C61 118.2(8) . . ?
C49 C54 C61 121.8(7) . . ?
C56 C55 C50 113.0(7) . . ?
C56 C55 C57 109.7(7) . . ?
C50 C55 C57 111.4(7) . . ?
C56 C55 H55 107.5 . . ?
C50 C55 H55 107.5 . . ?
C57 C55 H55 107.5 . . ?
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 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C60D C58 C59D 125(2) . . ?
C60 C58 C59 120.8(11) . . ?
C60D C58 C52 114.0(14) . . ?
C60 C58 C52 113.1(9) . . ?
C59D C58 C52 118(2) . . ?
C59 C58 C52 108.8(10) . . ?
C60D C58 H58 95.9 . . ?
C59D C58 H58 95.9 . . ?
C52 C58 H58 95.9 . . ?
C60 C58 H58D 104.1 . . ?
C59 C58 H58D 104.1 . . ?
C52 C58 H58D 104.1 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C58 C59D H59D 109.5 . . ?
C58 C59D H59E 109.5 . . ?
H59D C59D H59E 109.5 . . ?
C58 C59D H59F 109.5 . . ?
H59D C59D H59F 109.5 . . ?
H59E C59D H59F 109.5 . . ?
C58 C60D H60D 109.5 . . ?
C58 C60D H60E 109.5 . . ?
H60D C60D H60E 109.5 . . ?
C58 C60D H60F 109.5 . . ?
H60D C60D H60F 109.5 . . ?
H60E C60D H60F 109.5 . . ?
C63 C61 C54 112.4(7) . . ?
C63 C61 C62 109.7(8) . . ?
C54 C61 C62 111.7(7) . . ?
C63 C61 H61 107.6 . . ?
C54 C61 H61 107.6 . . ?
C62 C61 H61 107.6 . . ?
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 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C69 C64 C65 121.3(8) . . ?
C69 C64 C47 119.3(8) . . ?
C65 C64 C47 119.4(8) . . ?
C66 C65 C64 117.1(9) . . ?
C66 C65 C70 122.7(9) . . ?
C64 C65 C70 120.2(8) . . ?
C67 C66 C65 123.0(10) . . ?
C67 C66 H66 118.5 . . ?
C65 C66 H66 118.5 . . ?
C66 C67 C68 118.5(10) . . ?
C66 C67 C73 120.4(10) . . ?
C68 C67 C73 121.0(10) . . ?
C67 C68 C69 121.9(10) . . ?
C67 C68 H68 119.1 . . ?
C69 C68 H68 119.1 . . ?
C68 C69 C64 118.1(9) . . ?
C68 C69 C76 120.3(9) . . ?
C64 C69 C76 121.6(8) . . ?
C71 C70 C65 111.8(8) . . ?
C71 C70 C72 108.5(8) . . ?
C65 C70 C72 113.0(8) . . ?
C71 C70 H70 107.8 . . ?
C65 C70 H70 107.8 . . ?
C72 C70 H70 107.8 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C74D C73 C75D 122.5(17) . . ?
C74 C73 C75 119.7(16) . . ?
C74D C73 C67 120(2) . . ?
C74 C73 C67 105.7(16) . . ?
C75D C73 C67 114.2(14) . . ?
C75 C73 C67 111.7(12) . . ?
C74D C73 H73 95.9 . . ?
C75D C73 H73 95.9 . . ?
C67 C73 H73 95.9 . . ?
C74 C73 H73D 106.3 . . ?
C75 C73 H73D 106.3 . . ?
C67 C73 H73D 106.3 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C74D H74D 109.5 . . ?
C73 C74D H74E 109.5 . . ?
H74D C74D H74E 109.5 . . ?
C73 C74D H74F 109.5 . . ?
H74D C74D H74F 109.5 . . ?
H74E C74D H74F 109.5 . . ?
C73 C75D H75D 109.5 . . ?
C73 C75D H75E 109.5 . . ?
H75D C75D H75E 109.5 . . ?
C73 C75D H75F 109.5 . . ?
H75D C75D H75F 109.5 . . ?
H75E C75D H75F 109.5 . . ?
C77 C76 C78 108.2(8) . . ?
C77 C76 C69 111.9(8) . . ?
C78 C76 C69 113.5(8) . . ?
C77 C76 H76 107.7 . . ?
C78 C76 H76 107.7 . . ?
C69 C76 H76 107.7 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N1 C79 C80 113.2(6) . . ?
N1 C79 H79A 108.9 . . ?
C80 C79 H79A 108.9 . . ?
N1 C79 H79B 108.9 . . ?
C80 C79 H79B 108.9 . . ?
H79A C79 H79B 107.7 . . ?
C81 C80 C85 119.3(9) . . ?
C81 C80 C79 120.1(9) . . ?
C85 C80 C79 120.4(8) . . ?
C80 C81 C82 121.0(10) . . ?
C80 C81 H81 119.5 . . ?
C82 C81 H81 119.5 . . ?
C83 C82 C81 119.0(10) . . ?
C83 C82 H82 120.5 . . ?
C81 C82 H82 120.5 . . ?
C84 C83 C82 120.2(11) . . ?
C84 C83 H83 119.9 . . ?
C82 C83 H83 119.9 . . ?
C83 C84 C85 120.6(11) . . ?
C83 C84 H84 119.7 . . ?
C85 C84 H84 119.7 . . ?
C80 C85 C84 119.8(10) . . ?
C80 C85 H85 120.1 . . ?
C84 C85 H85 120.1 . . ?
O101 P101 N101 107.9(4) . . ?
O10E P101 N101 105.4(7) . . ?
O10D P101 N101 104.0(8) . . ?
C101 N101 C179 118.8(6) . . ?
C101 N101 P101 119.1(6) . . ?
C179 N101 P101 122.0(5) . . ?
C106 C101 C102 118.0(8) . . ?
C106 C101 N101 121.9(8) . . ?
C102 C101 N101 120.1(8) . . ?
C101 C102 C103 119.6(9) . . ?
C101 C102 C107 122.9(8) . . ?
C103 C102 C107 117.5(8) . . ?
C104 C103 C102 120.9(9) . . ?
C104 C103 H103 119.6 . . ?
C102 C103 H103 119.6 . . ?
C103 C104 C105 120.7(9) . . ?
C103 C104 H104 119.7 . . ?
C105 C104 H104 119.7 . . ?
C104 C105 C106 119.9(9) . . ?
C104 C105 H105 120.1 . . ?
C106 C105 H105 120.1 . . ?
C105 C106 C101 120.9(9) . . ?
C105 C106 C143 117.7(8) . . ?
C101 C106 C143 121.4(8) . . ?
C112 C107 C108 115.9(10) . . ?
C112 C107 C102 123.2(9) . . ?
C108 C107 C102 121.0(9) . . ?
C109 C108 C107 122.0(9) . . ?
C109 C108 H108 119.0 . . ?
C107 C108 H108 119.0 . . ?
C110 C109 C108 118.7(9) . . ?
C110 C109 C13D 127.5(15) . . ?
C108 C109 C13D 113.7(15) . . ?
C110 C109 C113 116.3(17) . . ?
C108 C109 C113 124.6(17) . . ?
C109 C110 C111 122.6(9) . . ?
C109 C110 H110 118.7 . . ?
C111 C110 H110 118.7 . . ?
C112 C111 C110 116.8(9) . . ?
C112 C111 C128 120.9(9) . . ?
C110 C111 C128 122.2(9) . . ?
C107 C112 C111 124.0(9) . . ?
C107 C112 H112 118.0 . . ?
C111 C112 H112 118.0 . . ?
C114 C113 C118 120.0 . . ?
C114 C113 C109 119.6(18) . . ?
C118 C113 C109 120.3(18) . . ?
C113 C114 C115 120.0 . . ?
C113 C114 C119 124(2) . . ?
C115 C114 C119 116(2) . . ?
C116 C115 C114 120.0 . . ?
C116 C115 H115 120.0 . . ?
C114 C115 H115 120.0 . . ?
C115 C116 C117 120.0 . . ?
C115 C116 C122 124.6(19) . . ?
C117 C116 C122 114.1(18) . . ?
C118 C117 C116 120.0 . . ?
C118 C117 H117 120.0 . . ?
C116 C117 H117 120.0 . . ?
C117 C118 C113 120.0 . . ?
C117 C118 C125 117(2) . . ?
C113 C118 C125 123(2) . . ?
C116 C122 C123 107(3) . . ?
C116 C122 C124 100(2) . . ?
C123 C122 C124 112.3(19) . . ?
C116 C122 H122 112.3 . . ?
C123 C122 H122 112.3 . . ?
C124 C122 H122 112.3 . . ?
C122 C123 H23D 109.5 . . ?
C122 C123 H23E 109.5 . . ?
H23D C123 H23E 109.5 . . ?
C122 C123 H23F 109.5 . . ?
H23D C123 H23F 109.5 . . ?
H23E C123 H23F 109.5 . . ?
C122 C124 H24D 109.7 . . ?
C122 C124 H24E 110.8 . . ?
H24D C124 H24E 109.5 . . ?
C122 C124 H24F 107.9 . . ?
H24D C124 H24F 109.5 . . ?
H24E C124 H24F 109.5 . . ?
C114 C119 C120 117(3) . . ?
C114 C119 C121 112(3) . . ?
C120 C119 C121 107.7(17) . . ?
C114 C119 H119 106.3 . . ?
C120 C119 H119 106.3 . . ?
C121 C119 H119 106.3 . . ?
C119 C120 H20D 109.5 . . ?
C119 C120 H20E 109.5 . . ?
H20D C120 H20E 109.5 . . ?
C119 C120 H20F 109.5 . . ?
H20D C120 H20F 109.5 . . ?
H20E C120 H20F 109.5 . . ?
C119 C121 H21D 110.6 . . ?
C119 C121 H21E 108.4 . . ?
H21D C121 H21E 109.5 . . ?
C119 C121 H21F 109.3 . . ?
H21D C121 H21F 109.5 . . ?
H21E C121 H21F 109.5 . . ?
C126 C125 C118 114(3) . . ?
C126 C125 C127 109.4(17) . . ?
C118 C125 C127 107(2) . . ?
C126 C125 H125 108.8 . . ?
C118 C125 H125 108.8 . . ?
C127 C125 H125 108.8 . . ?
C125 C126 H26D 109.5 . . ?
C125 C126 H26E 109.5 . . ?
H26D C126 H26E 109.5 . . ?
C125 C126 H26F 109.5 . . ?
H26D C126 H26F 109.5 . . ?
H26E C126 H26F 109.5 . . ?
C125 C127 H27D 109.5 . . ?
C125 C127 H27E 109.5 . . ?
H27D C127 H27E 109.5 . . ?
C125 C127 H27F 109.5 . . ?
H27D C127 H27F 109.5 . . ?
H27E C127 H27F 109.5 . . ?
C14D C13D C18D 120.0 . . ?
C14D C13D C109 117.8(15) . . ?
C18D C13D C109 121.8(15) . . ?
C13D C14D C15D 120.0 . . ?
C13D C14D C19D 123.1(18) . . ?
C15D C14D C19D 116.9(18) . . ?
C16D C15D C14D 120.0 . . ?
C16D C15D H15D 120.0 . . ?
C14D C15D H15D 120.0 . . ?
C15D C16D C17D 120.0 . . ?
C15D C16D C22D 122.5(15) . . ?
C17D C16D C22D 117.3(16) . . ?
C18D C17D C16D 120.0 . . ?
C18D C17D H17D 120.0 . . ?
C16D C17D H17D 120.0 . . ?
C17D C18D C13D 120.0 . . ?
C17D C18D C25D 120.8(17) . . ?
C13D C18D C25D 119.2(17) . . ?
C16D C22D C24D 119(2) . . ?
C16D C22D C23D 116(2) . . ?
C24D C22D C23D 101.9(17) . . ?
C16D C22D H22D 106.2 . . ?
C24D C22D H22D 106.2 . . ?
C23D C22D H22D 106.2 . . ?
C22D C23D H23G 109.5 . . ?
C22D C23D H23H 109.5 . . ?
H23G C23D H23H 109.5 . . ?
C22D C23D H23I 109.5 . . ?
H23G C23D H23I 109.5 . . ?
H23H C23D H23I 109.5 . . ?
C22D C24D H24G 109.5 . . ?
C22D C24D H24H 109.5 . . ?
H24G C24D H24H 109.5 . . ?
C22D C24D H24I 109.5 . . ?
H24G C24D H24I 109.5 . . ?
H24H C24D H24I 109.5 . . ?
C14D C19D C20D 114(2) . . ?
C14D C19D C21D 111(2) . . ?
C20D C19D C21D 108.5(15) . . ?
C14D C19D H19D 107.6 . . ?
C20D C19D H19D 107.6 . . ?
C21D C19D H19D 107.6 . . ?
C19D C20D H20G 109.5 . . ?
C19D C20D H20H 109.5 . . ?
H20G C20D H20H 109.5 . . ?
C19D C20D H20I 109.5 . . ?
H20G C20D H20I 109.5 . . ?
H20H C20D H20I 109.5 . . ?
C19D C21D H21G 108.9 . . ?
C19D C21D H21H 109.6 . . ?
H21G C21D H21H 109.5 . . ?
C19D C21D H21I 109.9 . . ?
H21G C21D H21I 109.5 . . ?
H21H C21D H21I 109.5 . . ?
C18D C25D C26D 112(2) . . ?
C18D C25D C27D 118(2) . . ?
C26D C25D C27D 110.5(15) . . ?
C18D C25D H25D 105.0 . . ?
C26D C25D H25D 105.0 . . ?
C27D C25D H25D 105.0 . . ?
C25D C26D H26G 109.5 . . ?
C25D C26D H26H 109.5 . . ?
H26G C26D H26H 109.5 . . ?
C25D C26D H26I 109.5 . . ?
H26G C26D H26I 109.5 . . ?
H26H C26D H26I 109.5 . . ?
C25D C27D H27G 109.5 . . ?
C25D C27D H27H 109.5 . . ?
H27G C27D H27H 109.5 . . ?
C25D C27D H27I 109.5 . . ?
H27G C27D H27I 109.5 . . ?
H27H C27D H27I 109.5 . . ?
C129 C128 C133 118.7(9) . . ?
C129 C128 C111 121.1(8) . . ?
C133 C128 C111 120.1(8) . . ?
C130 C129 C128 119.2(9) . . ?
C130 C129 C134 120.1(9) . . ?
C128 C129 C134 120.6(8) . . ?
C129 C130 C131 123.4(10) . . ?
C129 C130 H130 118.3 . . ?
C131 C130 H130 118.3 . . ?
C132 C131 C130 117.5(10) . . ?
C132 C131 C137 121.7(10) . . ?
C130 C131 C137 120.9(10) . . ?
C133 C132 C131 123.1(10) . . ?
C133 C132 H132 118.5 . . ?
C131 C132 H132 118.5 . . ?
C132 C133 C128 118.0(9) . . ?
C132 C133 C140 122.1(9) . . ?
C128 C133 C140 119.8(9) . . ?
C136 C134 C135 111.7(8) . . ?
C136 C134 C129 115.5(8) . . ?
C135 C134 C129 108.6(8) . . ?
C136 C134 H134 106.9 . . ?
C135 C134 H134 106.9 . . ?
C129 C134 H134 106.9 . . ?
C134 C135 H13A 109.5 . . ?
C134 C135 H13B 109.5 . . ?
H13A C135 H13B 109.5 . . ?
C134 C135 H13C 109.5 . . ?
H13A C135 H13C 109.5 . . ?
H13B C135 H13C 109.5 . . ?
C134 C136 H13D 109.5 . . ?
C134 C136 H13E 109.5 . . ?
H13D C136 H13E 109.5 . . ?
C134 C136 H13F 109.5 . . ?
H13D C136 H13F 109.5 . . ?
H13E C136 H13F 109.5 . . ?
C138 C137 C131 115.2(9) . . ?
C138 C137 C139 112.4(9) . . ?
C131 C137 C139 110.6(9) . . ?
C138 C137 H137 106.0 . . ?
C131 C137 H137 106.0 . . ?
C139 C137 H137 106.0 . . ?
C137 C138 H13G 109.5 . . ?
C137 C138 H13H 109.5 . . ?
H13G C138 H13H 109.5 . . ?
C137 C138 H13I 109.5 . . ?
H13G C138 H13I 109.5 . . ?
H13H C138 H13I 109.5 . . ?
C137 C139 H13J 109.5 . . ?
C137 C139 H13K 109.5 . . ?
H13J C139 H13K 109.5 . . ?
C137 C139 H13L 109.5 . . ?
H13J C139 H13L 109.5 . . ?
H13K C139 H13L 109.5 . . ?
C133 C140 C142 112.2(9) . . ?
C133 C140 C141 108.5(10) . . ?
C142 C140 C141 108.2(9) . . ?
C133 C140 H140 109.3 . . ?
C142 C140 H140 109.3 . . ?
C141 C140 H140 109.3 . . ?
C140 C141 H14A 109.5 . . ?
C140 C141 H14B 109.5 . . ?
H14A C141 H14B 109.5 . . ?
C140 C141 H14C 109.5 . . ?
H14A C141 H14C 109.5 . . ?
H14B C141 H14C 109.5 . . ?
C140 C142 H14D 109.5 . . ?
C140 C142 H14E 109.5 . . ?
H14D C142 H14E 109.5 . . ?
C140 C142 H14F 109.5 . . ?
H14D C142 H14F 109.5 . . ?
H14E C142 H14F 109.5 . . ?
C144 C143 C148 118.9(8) . . ?
C144 C143 C106 121.8(8) . . ?
C148 C143 C106 119.3(7) . . ?
C143 C144 C145 122.0(8) . . ?
C143 C144 H144 119.0 . . ?
C145 C144 H144 119.0 . . ?
C144 C145 C146 117.9(7) . . ?
C144 C145 C149 120.1(7) . . ?
C146 C145 C149 122.0(8) . . ?
C147 C146 C145 122.6(8) . . ?
C147 C146 H146 118.7 . . ?
C145 C146 H146 118.7 . . ?
C146 C147 C148 117.5(8) . . ?
C146 C147 C164 124.0(8) . . ?
C148 C147 C164 118.5(7) . . ?
C143 C148 C147 121.1(7) . . ?
C143 C148 H148 119.4 . . ?
C147 C148 H148 119.4 . . ?
C154 C149 C150 121.0(7) . . ?
C154 C149 C145 120.6(7) . . ?
C150 C149 C145 118.3(7) . . ?
C149 C150 C151 117.8(7) . . ?
C149 C150 C155 123.5(7) . . ?
C151 C150 C155 118.8(7) . . ?
C152 C151 C150 122.3(7) . . ?
C152 C151 H151 118.9 . . ?
C150 C151 H151 118.9 . . ?
C151 C152 C153 117.8(7) . . ?
C151 C152 C158 120.2(7) . . ?
C153 C152 C158 121.9(8) . . ?
C152 C153 C154 122.2(8) . . ?
C152 C153 H153 118.9 . . ?
C154 C153 H153 118.9 . . ?
C149 C154 C153 119.0(7) . . ?
C149 C154 C161 121.6(7) . . ?
C153 C154 C161 119.4(7) . . ?
C156 C155 C157 110.4(7) . . ?
C156 C155 C150 113.9(7) . . ?
C157 C155 C150 111.6(7) . . ?
C156 C155 H155 106.8 . . ?
C157 C155 H155 106.8 . . ?
C150 C155 H155 106.8 . . ?
C155 C156 H15A 109.5 . . ?
C155 C156 H15B 109.5 . . ?
H15A C156 H15B 109.5 . . ?
C155 C156 H15C 109.5 . . ?
H15A C156 H15C 109.5 . . ?
H15B C156 H15C 109.5 . . ?
C155 C157 H15E 109.5 . . ?
C155 C157 H15F 109.5 . . ?
H15E C157 H15F 109.5 . . ?
C155 C157 H15G 109.5 . . ?
H15E C157 H15G 109.5 . . ?
H15F C157 H15G 109.5 . . ?
C159 C158 C160 109.3(8) . . ?
C159 C158 C152 111.4(8) . . ?
C160 C158 C152 113.8(7) . . ?
C159 C158 H158 107.3 . . ?
C160 C158 H158 107.3 . . ?
C152 C158 H158 107.3 . . ?
C158 C159 H15H 109.5 . . ?
C158 C159 H15I 109.5 . . ?
H15H C159 H15I 109.5 . . ?
C158 C159 H15J 109.5 . . ?
H15H C159 H15J 109.5 . . ?
H15I C159 H15J 109.5 . . ?
C158 C160 H16A 109.5 . . ?
C158 C160 H16B 109.5 . . ?
H16A C160 H16B 109.5 . . ?
C158 C160 H16C 109.5 . . ?
H16A C160 H16C 109.5 . . ?
H16B C160 H16C 109.5 . . ?
C162 C161 C154 113.5(7) . . ?
C162 C161 C163 111.3(8) . . ?
C154 C161 C163 109.3(7) . . ?
C162 C161 H161 107.5 . . ?
C154 C161 H161 107.5 . . ?
C163 C161 H161 107.5 . . ?
C161 C162 H16D 109.5 . . ?
C161 C162 H16E 109.5 . . ?
H16D C162 H16E 109.5 . . ?
C161 C162 H16F 109.5 . . ?
H16D C162 H16F 109.5 . . ?
H16E C162 H16F 109.5 . . ?
C161 C163 H16G 109.5 . . ?
C161 C163 H16H 109.5 . . ?
H16G C163 H16H 109.5 . . ?
C161 C163 H16I 109.5 . . ?
H16G C163 H16I 109.5 . . ?
H16H C163 H16I 109.5 . . ?
C165 C164 C169 119.9(8) . . ?
C165 C164 C147 121.2(7) . . ?
C169 C164 C147 118.9(7) . . ?
C166 C165 C164 120.1(8) . . ?
C166 C165 C170 120.0(8) . . ?
C164 C165 C170 119.8(7) . . ?
C165 C166 C167 121.9(8) . . ?
C165 C166 H166 119.0 . . ?
C167 C166 H166 119.0 . . ?
C166 C167 C168 117.3(8) . . ?
C166 C167 C173 120.9(8) . . ?
C168 C167 C173 121.6(8) . . ?
C169 C168 C167 122.2(8) . . ?
C169 C168 H168 118.9 . . ?
C167 C168 H168 118.9 . . ?
C168 C169 C164 118.5(8) . . ?
C168 C169 C176 118.1(8) . . ?
C164 C169 C176 123.3(7) . . ?
C172 C170 C165 111.8(7) . . ?
C172 C170 C171 111.1(7) . . ?
C165 C170 C171 110.7(6) . . ?
C172 C170 H170 107.7 . . ?
C165 C170 H170 107.7 . . ?
C171 C170 H170 107.7 . . ?
C170 C171 H17A 109.5 . . ?
C170 C171 H17B 109.5 . . ?
H17A C171 H17B 109.5 . . ?
C170 C171 H17C 109.5 . . ?
H17A C171 H17C 109.5 . . ?
H17B C171 H17C 109.5 . . ?
C170 C172 H17E 109.5 . . ?
C170 C172 H17F 109.5 . . ?
H17E C172 H17F 109.5 . . ?
C170 C172 H17G 109.5 . . ?
H17E C172 H17G 109.5 . . ?
H17F C172 H17G 109.5 . . ?
C75E C173 C167 126.0(16) . . ?
C167 C173 C175 108.4(9) . . ?
C75E C173 C74E 111.5(13) . . ?
C167 C173 C74E 111.8(12) . . ?
C167 C173 C174 107.5(8) . . ?
C175 C173 C174 108.7(10) . . ?
C75E C173 H73E 100.9 . . ?
C167 C173 H73E 100.9 . . ?
C74E C173 H73E 100.9 . . ?
C167 C173 H73F 110.7 . . ?
C175 C173 H73F 110.7 . . ?
C174 C173 H73F 110.7 . . ?
C173 C174 H17H 109.5 . . ?
C173 C174 H17I 109.5 . . ?
H17H C174 H17I 109.5 . . ?
C173 C174 H17J 109.5 . . ?
H17H C174 H17J 109.5 . . ?
H17I C174 H17J 109.5 . . ?
C173 C175 H17K 109.5 . . ?
C173 C175 H17L 109.5 . . ?
H17K C175 H17L 109.5 . . ?
C173 C175 H17M 109.5 . . ?
H17K C175 H17M 109.5 . . ?
H17L C175 H17M 109.5 . . ?
C173 C74E H74G 109.5 . . ?
C173 C74E H74H 109.5 . . ?
H74G C74E H74H 109.5 . . ?
C173 C74E H74I 109.5 . . ?
H74G C74E H74I 109.5 . . ?
H74H C74E H74I 109.5 . . ?
C173 C75E H75G 109.5 . . ?
C173 C75E H75H 109.5 . . ?
H75G C75E H75H 109.5 . . ?
C173 C75E H75I 109.5 . . ?
H75G C75E H75I 109.5 . . ?
H75H C75E H75I 109.5 . . ?
C177 C176 C178 109.8(7) . . ?
C177 C176 C169 113.3(7) . . ?
C178 C176 C169 109.7(7) . . ?
C177 C176 H176 108.0 . . ?
C178 C176 H176 108.0 . . ?
C169 C176 H176 108.0 . . ?
C176 C177 H17N 109.5 . . ?
C176 C177 H17O 109.5 . . ?
H17N C177 H17O 109.5 . . ?
C176 C177 H17P 109.5 . . ?
H17N C177 H17P 109.5 . . ?
H17O C177 H17P 109.5 . . ?
C176 C178 H17Q 109.5 . . ?
C176 C178 H17R 109.5 . . ?
H17Q C178 H17R 109.5 . . ?
C176 C178 H17S 109.5 . . ?
H17Q C178 H17S 109.5 . . ?
H17R C178 H17S 109.5 . . ?
N101 C179 C180 115.2(6) . . ?
N101 C179 H17T 108.5 . . ?
C180 C179 H17T 108.5 . . ?
N101 C179 H17U 108.5 . . ?
C180 C179 H17U 108.5 . . ?
H17T C179 H17U 107.5 . . ?
C181 C180 C185 118.2(8) . . ?
C181 C180 C179 120.1(8) . . ?
C185 C180 C179 121.7(8) . . ?
C180 C181 C182 120.4(9) . . ?
C180 C181 H181 119.8 . . ?
C182 C181 H181 119.8 . . ?
C183 C182 C181 120.9(10) . . ?
C183 C182 H182 119.6 . . ?
C181 C182 H182 119.6 . . ?
C182 C183 C184 117.9(10) . . ?
C182 C183 H183 121.1 . . ?
C184 C183 H183 121.1 . . ?
C183 C184 C185 121.1(10) . . ?
C183 C184 H184 119.4 . . ?
C185 C184 H184 119.4 . . ?
C180 C185 C184 121.5(9) . . ?
C180 C185 H185 119.3 . . ?
C184 C185 H185 119.3 . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C3S C2S C1S 126(2) . . ?
C3S C2S H2S1 105.7 . . ?
C1S C2S H2S1 105.7 . . ?
C3S C2S H2S2 105.7 . . ?
C1S C2S H2S2 105.7 . . ?
H2S1 C2S H2S2 106.1 . . ?
C2S C3S C4S 126(2) . . ?
C2S C3S H3S1 105.9 . . ?
C4S C3S H3S1 105.9 . . ?
C2S C3S H3S2 105.9 . . ?
C4S C3S H3S2 105.9 . . ?
H3S1 C3S H3S2 106.2 . . ?
C5S C4S C3S 128(2) . . ?
C5S C4S H4S1 105.2 . . ?
C3S C4S H4S1 105.2 . . ?
C5S C4S H4S2 105.2 . . ?
C3S C4S H4S2 105.2 . . ?
H4S1 C4S H4S2 105.9 . . ?
C4S C5S C6S 125.6(18) . . ?
C4S C5S H5S1 105.9 . . ?
C6S C5S H5S1 105.9 . . ?
C4S C5S H5S2 105.9 . . ?
C6S C5S H5S2 105.9 . . ?
H5S1 C5S H5S2 106.2 . . ?
C5S C6S H6S1 109.5 . . ?
C5S C6S H6S2 109.5 . . ?
H6S1 C6S H6S2 109.5 . . ?
C5S C6S H6S3 109.5 . . ?
H6S1 C6S H6S3 109.5 . . ?
H6S2 C6S H6S3 109.5 . . ?
 
loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion_publ_flag
O1 P1 N1 C1 176.2(5) . . . . ?
O1D P1 N1 C1 -36(3) . . . . ?
O1 P1 N1 C79 -6.4(6) . . . . ?
O1D P1 N1 C79 142(3) . . . . ?
C79 N1 C1 C6 124.9(7) . . . . ?
P1 N1 C1 C6 -57.8(8) . . . . ?
C79 N1 C1 C2 -57.1(9) . . . . ?
P1 N1 C1 C2 120.3(6) . . . . ?
C6 C1 C2 C3 -2.6(11) . . . . ?
N1 C1 C2 C3 179.3(7) . . . . ?
C6 C1 C2 C7 174.9(7) . . . . ?
N1 C1 C2 C7 -3.2(11) . . . . ?
C1 C2 C3 C4 4.2(12) . . . . ?
C7 C2 C3 C4 -173.3(7) . . . . ?
C2 C3 C4 C5 -2.2(12) . . . . ?
C3 C4 C5 C6 -1.4(12) . . . . ?
N1 C1 C6 C5 177.3(6) . . . . ?
C2 C1 C6 C5 -0.8(11) . . . . ?
N1 C1 C6 C43 -1.0(11) . . . . ?
C2 C1 C6 C43 -179.1(7) . . . . ?
C4 C5 C6 C1 2.9(11) . . . . ?
C4 C5 C6 C43 -178.7(7) . . . . ?
C3 C2 C7 C12 -59.8(10) . . . . ?
C1 C2 C7 C12 122.7(8) . . . . ?
C3 C2 C7 C8 120.7(9) . . . . ?
C1 C2 C7 C8 -56.8(10) . . . . ?
C12 C7 C8 C9 -2.2(12) . . . . ?
C2 C7 C8 C9 177.3(7) . . . . ?
C7 C8 C9 C10 2.4(11) . . . . ?
C7 C8 C9 C13 179.2(7) . . . . ?
C8 C9 C10 C11 -2.4(12) . . . . ?
C13 C9 C10 C11 -179.1(8) . . . . ?
C9 C10 C11 C12 2.1(12) . . . . ?
C9 C10 C11 C28 -178.8(7) . . . . ?
C8 C7 C12 C11 1.9(11) . . . . ?
C2 C7 C12 C11 -177.7(7) . . . . ?
C10 C11 C12 C7 -1.8(11) . . . . ?
C28 C11 C12 C7 179.1(7) . . . . ?
C8 C9 C13 C18 101.2(9) . . . . ?
C10 C9 C13 C18 -82.1(10) . . . . ?
C8 C9 C13 C14 -77.4(10) . . . . ?
C10 C9 C13 C14 99.3(9) . . . . ?
C18 C13 C14 C15 -1.6(11) . . . . ?
C9 C13 C14 C15 177.1(7) . . . . ?
C18 C13 C14 C19 175.7(7) . . . . ?
C9 C13 C14 C19 -5.7(11) . . . . ?
C13 C14 C15 C16 0.9(13) . . . . ?
C19 C14 C15 C16 -176.4(8) . . . . ?
C14 C15 C16 C17 -0.3(13) . . . . ?
C14 C15 C16 C22 -176.1(8) . . . . ?
C15 C16 C17 C18 0.4(13) . . . . ?
C22 C16 C17 C18 176.0(8) . . . . ?
C16 C17 C18 C13 -1.2(13) . . . . ?
C16 C17 C18 C25 179.5(8) . . . . ?
C14 C13 C18 C17 1.8(12) . . . . ?
C9 C13 C18 C17 -176.9(7) . . . . ?
C14 C13 C18 C25 -178.9(7) . . . . ?
C9 C13 C18 C25 2.4(12) . . . . ?
C15 C14 C19 C20 -47.8(10) . . . . ?
C13 C14 C19 C20 135.1(8) . . . . ?
C15 C14 C19 C21 76.0(10) . . . . ?
C13 C14 C19 C21 -101.2(9) . . . . ?
C17 C16 C22 C24 31.7(13) . . . . ?
C15 C16 C22 C24 -152.9(8) . . . . ?
C17 C16 C22 C23 -92.7(11) . . . . ?
C15 C16 C22 C23 82.7(11) . . . . ?
C17 C18 C25 C26 57.7(10) . . . . ?
C13 C18 C25 C26 -121.6(8) . . . . ?
C17 C18 C25 C27 -64.8(10) . . . . ?
C13 C18 C25 C27 115.9(9) . . . . ?
C10 C11 C28 C33 90.9(10) . . . . ?
C12 C11 C28 C33 -90.1(10) . . . . ?
C10 C11 C28 C29 -90.8(11) . . . . ?
C12 C11 C28 C29 88.2(10) . . . . ?
C33 C28 C29 C30 -3.1(13) . . . . ?
C11 C28 C29 C30 178.5(8) . . . . ?
C33 C28 C29 C34 179.1(8) . . . . ?
C11 C28 C29 C34 0.7(13) . . . . ?
C28 C29 C30 C31 2.6(14) . . . . ?
C34 C29 C30 C31 -179.5(9) . . . . ?
C29 C30 C31 C32 -1.1(15) . . . . ?
C29 C30 C31 C37 175.1(9) . . . . ?
C30 C31 C32 C33 0.2(14) . . . . ?
C37 C31 C32 C33 -176.0(9) . . . . ?
C29 C28 C33 C32 2.2(13) . . . . ?
C11 C28 C33 C32 -179.4(8) . . . . ?
C29 C28 C33 C40 177.7(8) . . . . ?
C11 C28 C33 C40 -3.9(13) . . . . ?
C31 C32 C33 C28 -0.7(13) . . . . ?
C31 C32 C33 C40 -176.4(8) . . . . ?
C30 C29 C34 C36 -63.8(12) . . . . ?
C28 C29 C34 C36 114.0(10) . . . . ?
C30 C29 C34 C35 63.6(11) . . . . ?
C28 C29 C34 C35 -118.6(10) . . . . ?
C32 C31 C37 C39 -44.6(14) . . . . ?
C30 C31 C37 C39 139.3(10) . . . . ?
C32 C31 C37 C38 80.7(14) . . . . ?
C30 C31 C37 C38 -95.3(12) . . . . ?
C28 C33 C40 C42 -104.3(9) . . . . ?
C32 C33 C40 C42 71.3(10) . . . . ?
C28 C33 C40 C41 129.4(8) . . . . ?
C32 C33 C40 C41 -54.9(10) . . . . ?
C1 C6 C43 C48 -57.6(11) . . . . ?
C5 C6 C43 C48 124.1(8) . . . . ?
C1 C6 C43 C44 125.1(8) . . . . ?
C5 C6 C43 C44 -53.3(10) . . . . ?
C48 C43 C44 C45 2.3(12) . . . . ?
C6 C43 C44 C45 179.7(7) . . . . ?
C43 C44 C45 C46 -0.3(12) . . . . ?
C43 C44 C45 C49 177.8(7) . . . . ?
C44 C45 C46 C47 -0.3(12) . . . . ?
C49 C45 C46 C47 -178.3(7) . . . . ?
C45 C46 C47 C48 -1.2(12) . . . . ?
C45 C46 C47 C64 -178.6(8) . . . . ?
C44 C43 C48 C47 -3.9(12) . . . . ?
C6 C43 C48 C47 178.6(7) . . . . ?
C46 C47 C48 C43 3.4(12) . . . . ?
C64 C47 C48 C43 -179.1(7) . . . . ?
C46 C45 C49 C50 -76.4(11) . . . . ?
C44 C45 C49 C50 105.7(9) . . . . ?
C46 C45 C49 C54 108.1(9) . . . . ?
C44 C45 C49 C54 -69.8(10) . . . . ?
C54 C49 C50 C51 1.5(12) . . . . ?
C45 C49 C50 C51 -173.9(7) . . . . ?
C54 C49 C50 C55 -179.6(7) . . . . ?
C45 C49 C50 C55 4.9(12) . . . . ?
C49 C50 C51 C52 2.4(13) . . . . ?
C55 C50 C51 C52 -176.5(8) . . . . ?
C50 C51 C52 C53 -4.3(13) . . . . ?
C50 C51 C52 C58 169.7(8) . . . . ?
C51 C52 C53 C54 2.5(12) . . . . ?
C58 C52 C53 C54 -171.5(8) . . . . ?
C52 C53 C54 C49 1.1(12) . . . . ?
C52 C53 C54 C61 -177.8(7) . . . . ?
C50 C49 C54 C53 -3.2(12) . . . . ?
C45 C49 C54 C53 172.4(7) . . . . ?
C50 C49 C54 C61 175.7(7) . . . . ?
C45 C49 C54 C61 -8.7(12) . . . . ?
C51 C50 C55 C56 47.2(10) . . . . ?
C49 C50 C55 C56 -131.7(8) . . . . ?
C51 C50 C55 C57 -76.9(9) . . . . ?
C49 C50 C55 C57 104.3(9) . . . . ?
C51 C52 C58 C60D 66.9(19) . . . . ?
C53 C52 C58 C60D -119.4(18) . . . . ?
C51 C52 C58 C60 147.6(10) . . . . ?
C53 C52 C58 C60 -38.7(12) . . . . ?
C51 C52 C58 C59D -94(3) . . . . ?
C53 C52 C58 C59D 80(3) . . . . ?
C51 C52 C58 C59 -75.3(14) . . . . ?
C53 C52 C58 C59 98.5(13) . . . . ?
C53 C54 C61 C63 65.2(10) . . . . ?
C49 C54 C61 C63 -113.7(9) . . . . ?
C53 C54 C61 C62 -58.5(10) . . . . ?
C49 C54 C61 C62 122.5(9) . . . . ?
C46 C47 C64 C69 -84.3(10) . . . . ?
C48 C47 C64 C69 98.3(9) . . . . ?
C46 C47 C64 C65 97.3(10) . . . . ?
C48 C47 C64 C65 -80.0(9) . . . . ?
C69 C64 C65 C66 1.7(11) . . . . ?
C47 C64 C65 C66 -180.0(7) . . . . ?
C69 C64 C65 C70 -177.3(7) . . . . ?
C47 C64 C65 C70 1.0(11) . . . . ?
C64 C65 C66 C67 -0.8(12) . . . . ?
C70 C65 C66 C67 178.2(8) . . . . ?
C65 C66 C67 C68 -0.7(13) . . . . ?
C65 C66 C67 C73 -178.3(7) . . . . ?
C66 C67 C68 C69 1.3(13) . . . . ?
C73 C67 C68 C69 178.9(8) . . . . ?
C67 C68 C69 C64 -0.3(12) . . . . ?
C67 C68 C69 C76 -179.0(8) . . . . ?
C65 C64 C69 C68 -1.2(12) . . . . ?
C47 C64 C69 C68 -179.5(7) . . . . ?
C65 C64 C69 C76 177.4(7) . . . . ?
C47 C64 C69 C76 -0.9(11) . . . . ?
C66 C65 C70 C71 90.9(10) . . . . ?
C64 C65 C70 C71 -90.1(9) . . . . ?
C66 C65 C70 C72 -31.9(11) . . . . ?
C64 C65 C70 C72 147.1(8) . . . . ?
C66 C67 C73 C74D -108(4) . . . . ?
C68 C67 C73 C74D 74(4) . . . . ?
C66 C67 C73 C74 -96(2) . . . . ?
C68 C67 C73 C74 86(2) . . . . ?
C66 C67 C73 C75D 91(3) . . . . ?
C68 C67 C73 C75D -86(3) . . . . ?
C66 C67 C73 C75 132(2) . . . . ?
C68 C67 C73 C75 -45(2) . . . . ?
C68 C69 C76 C77 -87.7(10) . . . . ?
C64 C69 C76 C77 93.7(10) . . . . ?
C68 C69 C76 C78 35.1(12) . . . . ?
C64 C69 C76 C78 -143.5(8) . . . . ?
C1 N1 C79 C80 -64.3(9) . . . . ?
P1 N1 C79 C80 118.5(7) . . . . ?
N1 C79 C80 C81 -88.1(9) . . . . ?
N1 C79 C80 C85 97.3(8) . . . . ?
C85 C80 C81 C82 -1.2(12) . . . . ?
C79 C80 C81 C82 -175.9(7) . . . . ?
C80 C81 C82 C83 -1.5(13) . . . . ?
C81 C82 C83 C84 1.6(14) . . . . ?
C82 C83 C84 C85 1.0(16) . . . . ?
C81 C80 C85 C84 3.8(12) . . . . ?
C79 C80 C85 C84 178.4(7) . . . . ?
C83 C84 C85 C80 -3.7(14) . . . . ?
O101 P101 N101 C101 -178.6(7) . . . . ?
O10E P101 N101 C101 -141.0(10) . . . . ?
O10D P101 N101 C101 124.2(13) . . . . ?
O101 P101 N101 C179 4.9(8) . . . . ?
O10E P101 N101 C179 42.5(11) . . . . ?
O10D P101 N101 C179 -52.3(13) . . . . ?
C179 N101 C101 C106 57.9(10) . . . . ?
P101 N101 C101 C106 -118.8(7) . . . . ?
C179 N101 C101 C102 -124.0(8) . . . . ?
P101 N101 C101 C102 59.4(9) . . . . ?
C106 C101 C102 C103 -0.8(11) . . . . ?
N101 C101 C102 C103 -179.0(7) . . . . ?
C106 C101 C102 C107 178.2(7) . . . . ?
N101 C101 C102 C107 0.0(12) . . . . ?
C101 C102 C103 C104 -1.6(12) . . . . ?
C107 C102 C103 C104 179.3(8) . . . . ?
C102 C103 C104 C105 1.5(13) . . . . ?
C103 C104 C105 C106 1.1(13) . . . . ?
C104 C105 C106 C101 -3.6(12) . . . . ?
C104 C105 C106 C143 175.0(7) . . . . ?
C102 C101 C106 C105 3.4(12) . . . . ?
N101 C101 C106 C105 -178.5(7) . . . . ?
C102 C101 C106 C143 -175.1(7) . . . . ?
N101 C101 C106 C143 3.1(11) . . . . ?
C101 C102 C107 C112 59.3(11) . . . . ?
C103 C102 C107 C112 -121.7(9) . . . . ?
C101 C102 C107 C108 -120.7(9) . . . . ?
C103 C102 C107 C108 58.4(10) . . . . ?
C112 C107 C108 C109 0.6(12) . . . . ?
C102 C107 C108 C109 -179.5(7) . . . . ?
C107 C108 C109 C110 -1.9(13) . . . . ?
C107 C108 C109 C13D 176.2(12) . . . . ?
C107 C108 C109 C113 -174.9(15) . . . . ?
C108 C109 C110 C111 1.6(13) . . . . ?
C13D C109 C110 C111 -176.1(14) . . . . ?
C113 C109 C110 C111 175.2(14) . . . . ?
C109 C110 C111 C112 -0.1(12) . . . . ?
C109 C110 C111 C128 178.4(8) . . . . ?
C108 C107 C112 C111 1.0(12) . . . . ?
C102 C107 C112 C111 -178.9(7) . . . . ?
C110 C111 C112 C107 -1.3(12) . . . . ?
C128 C111 C112 C107 -179.8(7) . . . . ?
C110 C109 C113 C114 84(2) . . . . ?
C108 C109 C113 C114 -103(2) . . . . ?
C110 C109 C113 C118 -101(2) . . . . ?
C108 C109 C113 C118 72(2) . . . . ?
C118 C113 C114 C115 0.0 . . . . ?
C109 C113 C114 C115 175(3) . . . . ?
C118 C113 C114 C119 -178(3) . . . . ?
C109 C113 C114 C119 -3(3) . . . . ?
C113 C114 C115 C116 0.0 . . . . ?
C119 C114 C115 C116 178(3) . . . . ?
C114 C115 C116 C117 0.0 . . . . ?
C114 C115 C116 C122 166(4) . . . . ?
C115 C116 C117 C118 0.0 . . . . ?
C122 C116 C117 C118 -168(3) . . . . ?
C116 C117 C118 C113 0.0 . . . . ?
C116 C117 C118 C125 -178(3) . . . . ?
C114 C113 C118 C117 0.0 . . . . ?
C109 C113 C118 C117 -175(3) . . . . ?
C114 C113 C118 C125 178(3) . . . . ?
C109 C113 C118 C125 2(3) . . . . ?
C115 C116 C122 C123 -41(4) . . . . ?
C117 C116 C122 C123 126(2) . . . . ?
C115 C116 C122 C124 76(3) . . . . ?
C117 C116 C122 C124 -117(2) . . . . ?
C113 C114 C119 C120 116(3) . . . . ?
C115 C114 C119 C120 -63(4) . . . . ?
C113 C114 C119 C121 -119(3) . . . . ?
C115 C114 C119 C121 63(4) . . . . ?
C117 C118 C125 C126 68(3) . . . . ?
C113 C118 C125 C126 -109(3) . . . . ?
C117 C118 C125 C127 -53(3) . . . . ?
C113 C118 C125 C127 130(2) . . . . ?
C110 C109 C13D C14D 74(2) . . . . ?
C108 C109 C13D C14D -103.6(16) . . . . ?
C110 C109 C13D C18D -99.2(19) . . . . ?
C108 C109 C13D C18D 83.0(19) . . . . ?
C18D C13D C14D C15D 0.0 . . . . ?
C109 C13D C14D C15D -174(2) . . . . ?
C18D C13D C14D C19D -179(3) . . . . ?
C109 C13D C14D C19D 7(3) . . . . ?
C13D C14D C15D C16D 0.0 . . . . ?
C19D C14D C15D C16D 179(2) . . . . ?
C14D C15D C16D C17D 0.0 . . . . ?
C14D C15D C16D C22D -174(3) . . . . ?
C15D C16D C17D C18D 0.0 . . . . ?
C22D C16D C17D C18D 174(3) . . . . ?
C16D C17D C18D C13D 0.0 . . . . ?
C16D C17D C18D C25D 179(2) . . . . ?
C14D C13D C18D C17D 0.0 . . . . ?
C109 C13D C18D C17D 173(3) . . . . ?
C14D C13D C18D C25D -179(2) . . . . ?
C109 C13D C18D C25D -5(2) . . . . ?
C15D C16D C22D C24D 150(2) . . . . ?
C17D C16D C22D C24D -24(4) . . . . ?
C15D C16D C22D C23D -88(3) . . . . ?
C17D C16D C22D C23D 98(3) . . . . ?
C13D C14D C19D C20D 116(3) . . . . ?
C15D C14D C19D C20D -63(3) . . . . ?
C13D C14D C19D C21D -121(3) . . . . ?
C15D C14D C19D C21D 60(3) . . . . ?
C17D C18D C25D C26D 43(3) . . . . ?
C13D C18D C25D C26D -138(2) . . . . ?
C17D C18D C25D C27D -87(3) . . . . ?
C13D C18D C25D C27D 92(3) . . . . ?
C112 C111 C128 C129 72.4(11) . . . . ?
C110 C111 C128 C129 -106.0(10) . . . . ?
C112 C111 C128 C133 -104.2(10) . . . . ?
C110 C111 C128 C133 77.4(11) . . . . ?
C133 C128 C129 C130 -2.1(14) . . . . ?
C111 C128 C129 C130 -178.7(9) . . . . ?
C133 C128 C129 C134 -178.1(8) . . . . ?
C111 C128 C129 C134 5.3(13) . . . . ?
C128 C129 C130 C131 3.8(15) . . . . ?
C134 C129 C130 C131 179.8(9) . . . . ?
C129 C130 C131 C132 -3.5(15) . . . . ?
C129 C130 C131 C137 175.2(9) . . . . ?
C130 C131 C132 C133 1.6(16) . . . . ?
C137 C131 C132 C133 -177.1(10) . . . . ?
C131 C132 C133 C128 -0.1(15) . . . . ?
C131 C132 C133 C140 -179.6(10) . . . . ?
C129 C128 C133 C132 0.3(14) . . . . ?
C111 C128 C133 C132 177.0(9) . . . . ?
C129 C128 C133 C140 179.8(9) . . . . ?
C111 C128 C133 C140 -3.5(14) . . . . ?
C130 C129 C134 C136 30.6(13) . . . . ?
C128 C129 C134 C136 -153.4(9) . . . . ?
C130 C129 C134 C135 -95.7(11) . . . . ?
C128 C129 C134 C135 80.3(10) . . . . ?
C132 C131 C137 C138 -50.4(15) . . . . ?
C130 C131 C137 C138 131.0(11) . . . . ?
C132 C131 C137 C139 78.4(13) . . . . ?
C130 C131 C137 C139 -100.2(12) . . . . ?
C132 C133 C140 C142 -43.6(14) . . . . ?
C128 C133 C140 C142 136.9(9) . . . . ?
C132 C133 C140 C141 75.9(13) . . . . ?
C128 C133 C140 C141 -103.7(10) . . . . ?
C105 C106 C143 C144 -122.3(8) . . . . ?
C101 C106 C143 C144 56.2(11) . . . . ?
C105 C106 C143 C148 56.3(10) . . . . ?
C101 C106 C143 C148 -125.2(8) . . . . ?
C148 C143 C144 C145 0.8(11) . . . . ?
C106 C143 C144 C145 179.4(7) . . . . ?
C143 C144 C145 C146 -0.3(11) . . . . ?
C143 C144 C145 C149 179.8(7) . . . . ?
C144 C145 C146 C147 0.3(11) . . . . ?
C149 C145 C146 C147 -179.7(7) . . . . ?
C145 C146 C147 C148 -0.9(11) . . . . ?
C145 C146 C147 C164 177.8(7) . . . . ?
C144 C143 C148 C147 -1.4(11) . . . . ?
C106 C143 C148 C147 180.0(7) . . . . ?
C146 C147 C148 C143 1.4(11) . . . . ?
C164 C147 C148 C143 -177.3(7) . . . . ?
C144 C145 C149 C154 -94.4(9) . . . . ?
C146 C145 C149 C154 85.7(10) . . . . ?
C144 C145 C149 C150 82.7(10) . . . . ?
C146 C145 C149 C150 -97.2(9) . . . . ?
C154 C149 C150 C151 0.3(12) . . . . ?
C145 C149 C150 C151 -176.9(7) . . . . ?
C154 C149 C150 C155 -177.3(7) . . . . ?
C145 C149 C150 C155 5.6(12) . . . . ?
C149 C150 C151 C152 -0.4(12) . . . . ?
C155 C150 C151 C152 177.3(8) . . . . ?
C150 C151 C152 C153 1.1(12) . . . . ?
C150 C151 C152 C158 177.1(8) . . . . ?
C151 C152 C153 C154 -1.6(13) . . . . ?
C158 C152 C153 C154 -177.6(8) . . . . ?
C150 C149 C154 C153 -0.8(12) . . . . ?
C145 C149 C154 C153 176.2(7) . . . . ?
C150 C149 C154 C161 179.4(7) . . . . ?
C145 C149 C154 C161 -3.5(12) . . . . ?
C152 C153 C154 C149 1.5(12) . . . . ?
C152 C153 C154 C161 -178.7(8) . . . . ?
C149 C150 C155 C156 -138.6(8) . . . . ?
C151 C150 C155 C156 43.9(11) . . . . ?
C149 C150 C155 C157 95.6(9) . . . . ?
C151 C150 C155 C157 -82.0(9) . . . . ?
C151 C152 C158 C159 -76.7(11) . . . . ?
C153 C152 C158 C159 99.2(10) . . . . ?
C151 C152 C158 C160 159.1(8) . . . . ?
C153 C152 C158 C160 -25.0(13) . . . . ?
C149 C154 C161 C162 132.0(8) . . . . ?
C153 C154 C161 C162 -47.7(11) . . . . ?
C149 C154 C161 C163 -103.1(9) . . . . ?
C153 C154 C161 C163 77.2(10) . . . . ?
C146 C147 C164 C165 96.8(9) . . . . ?
C148 C147 C164 C165 -84.5(9) . . . . ?
C146 C147 C164 C169 -84.4(9) . . . . ?
C148 C147 C164 C169 94.3(8) . . . . ?
C169 C164 C165 C166 -2.1(11) . . . . ?
C147 C164 C165 C166 176.7(7) . . . . ?
C169 C164 C165 C170 -178.3(6) . . . . ?
C147 C164 C165 C170 0.5(11) . . . . ?
C164 C165 C166 C167 1.1(12) . . . . ?
C170 C165 C166 C167 177.3(7) . . . . ?
C165 C166 C167 C168 -1.3(11) . . . . ?
C165 C166 C167 C173 -176.4(7) . . . . ?
C166 C167 C168 C169 2.5(12) . . . . ?
C173 C167 C168 C169 177.6(7) . . . . ?
C167 C168 C169 C164 -3.5(12) . . . . ?
C167 C168 C169 C176 -179.2(7) . . . . ?
C165 C164 C169 C168 3.2(11) . . . . ?
C147 C164 C169 C168 -175.6(7) . . . . ?
C165 C164 C169 C176 178.7(7) . . . . ?
C147 C164 C169 C176 -0.1(11) . . . . ?
C166 C165 C170 C172 69.8(9) . . . . ?
C164 C165 C170 C172 -114.0(8) . . . . ?
C166 C165 C170 C171 -54.6(10) . . . . ?
C164 C165 C170 C171 121.6(8) . . . . ?
C166 C167 C173 C75E -161(2) . . . . ?
C168 C167 C173 C75E 24(2) . . . . ?
C166 C167 C173 C175 -140.5(11) . . . . ?
C168 C167 C173 C175 44.5(13) . . . . ?
C166 C167 C173 C74E 58.2(17) . . . . ?
C168 C167 C173 C74E -116.8(16) . . . . ?
C166 C167 C173 C174 102.1(11) . . . . ?
C168 C167 C173 C174 -72.9(12) . . . . ?
C168 C169 C176 C177 56.2(10) . . . . ?
C164 C169 C176 C177 -119.4(8) . . . . ?
C168 C169 C176 C178 -66.9(9) . . . . ?
C164 C169 C176 C178 117.6(8) . . . . ?
C101 N101 C179 C180 67.4(10) . . . . ?
P101 N101 C179 C180 -116.1(7) . . . . ?
N101 C179 C180 C181 87.3(9) . . . . ?
N101 C179 C180 C185 -92.8(10) . . . . ?
C185 C180 C181 C182 -0.1(13) . . . . ?
C179 C180 C181 C182 179.9(7) . . . . ?
C180 C181 C182 C183 -1.0(14) . . . . ?
C181 C182 C183 C184 2.6(15) . . . . ?
C182 C183 C184 C185 -3.1(16) . . . . ?
C181 C180 C185 C184 -0.5(13) . . . . ?
C179 C180 C185 C184 179.6(8) . . . . ?
C183 C184 C185 C180 2.1(15) . . . . ?
C1S C2S C3S C4S -178.4(14) . . . . ?
C2S C3S C4S C5S -174.7(16) . . . . ?
C3S C4S C5S C6S -178.8(13) . . . . ?
 
loop_
 _geom_hbond_atom_site_label_D 
 _geom_hbond_atom_site_label_H 
 _geom_hbond_atom_site_label_A 
 _geom_hbond_distance_DH 
 _geom_hbond_distance_HA 
 _geom_hbond_distance_DA 
 _geom_hbond_angle_DHA 
 _geom_hbond_site_symmetry_A 
 _geom_hbond_publ_flag
C79 H79A O1^a  0.99 2.39 2.924(10) 113.4 . yes
C179 H17U O101^a  0.99 2.38 2.922(12) 114.1 . yes
 
_refine_diff_density_max    0.276
_refine_diff_density_min   -0.282
_refine_diff_density_rms    0.050


# start Validation Reply Form
_vrf_THETM01_ch479_p_1_sq
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Poor crystal quality and solvent loss were observed. 
No data were collected beyond 2 theta 100 degrees, that is, data collection 
was truncated, and integration was limited to sin(theta)/lambda 0.5 
to prevent the introduction of noise into the data. 
;
_vrf_PLAT026_ch479_p_1_sq
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        39% Check 
RESPONSE: Poor crystal quality and solvent loss. 
;
_vrf_PLAT340_ch479_p_1_sq
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01345 Ang.  
RESPONSE: Poor crystal quality and solvent loss. 
;
# end Validation Reply Form







