 
data_CH427_p_1
 
_audit_creation_method            'SHELXL-2019/1'
_shelx_SHELXL_version_number      '2019/1'
_chemical_name_systematic
;
 (iPr)3SiOP{N[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         .
_chemical_formula_moiety        
 'C87 H122 N O P Si, C6 H14' 
_chemical_formula_sum
 'C93 H136 N O P Si' 
_chemical_formula_weight          1343.08

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'
 'Si'  'Si'   0.2541   0.3302
 '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                    10.9370(4)
_cell_length_b                    19.8302(9)
_cell_length_c                    21.5571(8)
_cell_angle_alpha                 76.643(4)
_cell_angle_beta                  83.450(3)
_cell_angle_gamma                 74.530(4)
_cell_volume                      4377.2(3)
_cell_formula_units_Z             2
_cell_measurement_temperature     150(2)
_cell_measurement_reflns_used     12510
_cell_measurement_theta_min       4.1850
_cell_measurement_theta_max       75.7130
 
_exptl_crystal_description        'block'
_exptl_crystal_colour             'colorless'
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.019          
_exptl_crystal_F_000              1476
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.180
_exptl_crystal_size_mid           0.140
_exptl_crystal_size_min           0.060
_exptl_absorpt_coefficient_mu     0.721
_shelx_estimated_absorpt_T_min    0.881
_shelx_estimated_absorpt_T_max    0.958
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.93225
_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             73507
_diffrn_reflns_av_unetI/netI      0.0602
_diffrn_reflns_av_R_equivalents   0.0726
_diffrn_reflns_limit_h_min        -13
_diffrn_reflns_limit_h_max        13
_diffrn_reflns_limit_k_min        -24
_diffrn_reflns_limit_k_max        24
_diffrn_reflns_limit_l_min        -27
_diffrn_reflns_limit_l_max        26
_diffrn_reflns_theta_min          4.201
_diffrn_reflns_theta_max          76.502
_diffrn_reflns_theta_full         67.684
_diffrn_measured_fraction_theta_max   0.984
_diffrn_measured_fraction_theta_full  1.000
_diffrn_reflns_Laue_measured_fraction_max    0.984
_diffrn_reflns_Laue_measured_fraction_full   1.000
_diffrn_reflns_point_group_measured_fraction_max   0.984
_diffrn_reflns_point_group_measured_fraction_full  1.000
_reflns_number_total              18081
_reflns_number_gt                 11197
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        '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     'SHELXS-97 (Sheldrick, 1990)'
_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)+(0.1030P)²+1.2999P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      dual
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          18081
_refine_ls_number_parameters      1024
_refine_ls_number_restraints      1164
_refine_ls_R_factor_all           0.1125
_refine_ls_R_factor_gt            0.0675
_refine_ls_wR_factor_ref          0.2109
_refine_ls_wR_factor_gt           0.1771
_refine_ls_goodness_of_fit_ref    1.024
_refine_ls_restrained_S_all       1.029
_refine_ls_shift/su_max           0.002
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
P1 P 0.21418(17) 0.50131(9) 0.27695(7) 0.0460(3) Uani 0.829(3) 1 d D U P A 1
O1 O 0.2278(3) 0.45380(18) 0.22456(15) 0.0614(8) Uani 0.829(3) 1 d D . P A 1
Si1 Si 0.18176(14) 0.44783(8) 0.15557(8) 0.0460(3) Uani 0.829(3) 1 d D . P A 1
C79 C 0.1503(4) 0.3586(2) 0.1731(3) 0.0692(11) Uani 0.829(3) 1 d D . P A 1
H79 H 0.224158 0.325716 0.196895 0.083 Uiso 0.829(3) 1 calc R U P A 1
C80 C 0.0359(4) 0.3527(3) 0.2167(3) 0.0874(15) Uani 0.829(3) 1 d D . P A 1
H80A H 0.044920 0.366006 0.256691 0.131 Uiso 0.829(3) 1 calc R U P A 1
H80B H 0.027524 0.303337 0.225809 0.131 Uiso 0.829(3) 1 calc R U P A 1
H80C H -0.039952 0.384918 0.196308 0.131 Uiso 0.829(3) 1 calc R U P A 1
C81 C 0.1487(8) 0.3287(4) 0.1121(4) 0.115(2) Uani 0.829(3) 1 d D . P A 1
H81A H 0.232814 0.322555 0.089715 0.172 Uiso 0.829(3) 1 calc R U P A 1
H81B H 0.085417 0.362437 0.083734 0.172 Uiso 0.829(3) 1 calc R U P A 1
H81C H 0.126780 0.282431 0.124640 0.172 Uiso 0.829(3) 1 calc R U P A 1
C82 C 0.0331(4) 0.5234(2) 0.13955(19) 0.0571(9) Uani 0.829(3) 1 d D . P A 1
H82 H -0.024056 0.518046 0.179068 0.068 Uiso 0.829(3) 1 calc R U P A 1
C83 C -0.0420(5) 0.5219(3) 0.0856(2) 0.0730(14) Uani 0.829(3) 1 d D . P A 1
H83A H -0.060719 0.474989 0.092373 0.109 Uiso 0.829(3) 1 calc R U P A 1
H83B H 0.007771 0.530509 0.045035 0.109 Uiso 0.829(3) 1 calc R U P A 1
H83C H -0.121706 0.559197 0.084198 0.109 Uiso 0.829(3) 1 calc R U P A 1
C84 C 0.0639(6) 0.5967(3) 0.1313(3) 0.0813(16) Uani 0.829(3) 1 d D . P A 1
H84A H 0.102045 0.598337 0.169779 0.122 Uiso 0.829(3) 1 calc R U P A 1
H84B H -0.014564 0.634895 0.124685 0.122 Uiso 0.829(3) 1 calc R U P A 1
H84C H 0.123633 0.603525 0.094311 0.122 Uiso 0.829(3) 1 calc R U P A 1
C85 C 0.3217(4) 0.4606(3) 0.0978(2) 0.0737(12) Uani 0.829(3) 1 d D . P A 1
H85 H 0.348067 0.501910 0.106649 0.088 Uiso 0.829(3) 1 calc R U P A 1
C86 C 0.4361(5) 0.3951(4) 0.1118(3) 0.0932(17) Uani 0.829(3) 1 d D . P A 1
H86A H 0.449845 0.382732 0.157606 0.140 Uiso 0.829(3) 1 calc R U P A 1
H86B H 0.512273 0.406599 0.087844 0.140 Uiso 0.829(3) 1 calc R U P A 1
H86C H 0.418899 0.354500 0.098814 0.140 Uiso 0.829(3) 1 calc R U P A 1
C87 C 0.2945(6) 0.4797(4) 0.0280(3) 0.0970(17) Uani 0.829(3) 1 d D . P A 1
H87A H 0.232218 0.526011 0.018853 0.145 Uiso 0.829(3) 1 calc R U P A 1
H87B H 0.260336 0.442820 0.017839 0.145 Uiso 0.829(3) 1 calc R U P A 1
H87C H 0.373254 0.482551 0.002039 0.145 Uiso 0.829(3) 1 calc R U P A 1
P1A P 0.2167(10) 0.5169(5) 0.2614(4) 0.0460(3) Uani 0.171(3) 1 d D . P A 2
O1A O 0.2315(14) 0.4893(9) 0.1968(7) 0.0614(8) Uani 0.171(3) 1 d D . P A 2
Si1A Si 0.1586(8) 0.4665(5) 0.1462(4) 0.0460(3) Uani 0.171(3) 1 d D . P A 2
C79A C 0.0613(17) 0.4072(9) 0.1904(9) 0.0692(11) Uani 0.171(3) 1 d D . P A 2
H79A H -0.027494 0.437564 0.185476 0.083 Uiso 0.171(3) 1 calc R U P A 2
C80A C 0.065(2) 0.3755(14) 0.2610(10) 0.0874(15) Uani 0.171(3) 1 d D . P A 2
H80D H 0.033098 0.413764 0.284904 0.131 Uiso 0.171(3) 1 calc R U P A 2
H80E H 0.152352 0.350538 0.271751 0.131 Uiso 0.171(3) 1 calc R U P A 2
H80F H 0.011080 0.341509 0.272397 0.131 Uiso 0.171(3) 1 calc R U P A 2
C81A C 0.061(4) 0.3384(15) 0.1612(16) 0.115(2) Uani 0.171(3) 1 d D . P A 2
H81D H 0.024941 0.355042 0.119052 0.172 Uiso 0.171(3) 1 calc R U P A 2
H81E H 0.009154 0.309395 0.189808 0.172 Uiso 0.171(3) 1 calc R U P A 2
H81F H 0.148024 0.309349 0.157020 0.172 Uiso 0.171(3) 1 calc R U P A 2
C82A C 0.0659(15) 0.5525(8) 0.0979(8) 0.0571(9) Uani 0.171(3) 1 d D . P A 2
H82A H 0.126482 0.571117 0.064236 0.068 Uiso 0.171(3) 1 calc R U P A 2
C83A C -0.036(3) 0.5406(16) 0.0643(12) 0.0730(14) Uani 0.171(3) 1 d D . P A 2
H83D H -0.025188 0.489075 0.068371 0.109 Uiso 0.171(3) 1 calc R U P A 2
H83E H -0.030208 0.563534 0.018963 0.109 Uiso 0.171(3) 1 calc R U P A 2
H83F H -0.119274 0.561218 0.083305 0.109 Uiso 0.171(3) 1 calc R U P A 2
C84A C 0.013(3) 0.6097(15) 0.1377(18) 0.0813(16) Uani 0.171(3) 1 d D . P A 2
H84D H 0.078424 0.635058 0.139014 0.122 Uiso 0.171(3) 1 calc R U P A 2
H84E H -0.009800 0.586897 0.181232 0.122 Uiso 0.171(3) 1 calc R U P A 2
H84F H -0.061857 0.643779 0.118348 0.122 Uiso 0.171(3) 1 calc R U P A 2
C85A C 0.2865(16) 0.4272(11) 0.0893(9) 0.0737(12) Uani 0.171(3) 1 d D . P A 2
H85A H 0.246225 0.412042 0.057130 0.088 Uiso 0.171(3) 1 calc R U P A 2
C86A C 0.388(2) 0.3612(14) 0.1236(13) 0.0932(17) Uani 0.171(3) 1 d D . P A 2
H86D H 0.345110 0.324444 0.147253 0.140 Uiso 0.171(3) 1 calc R U P A 2
H86E H 0.431115 0.376193 0.153374 0.140 Uiso 0.171(3) 1 calc R U P A 2
H86F H 0.449688 0.341566 0.091780 0.140 Uiso 0.171(3) 1 calc R U P A 2
C87A C 0.348(3) 0.4881(15) 0.0549(14) 0.0970(17) Uani 0.171(3) 1 d D . P A 2
H87D H 0.282170 0.528990 0.034700 0.145 Uiso 0.171(3) 1 calc R U P A 2
H87E H 0.411148 0.471476 0.022151 0.145 Uiso 0.171(3) 1 calc R U P A 2
H87F H 0.389154 0.502538 0.085878 0.145 Uiso 0.171(3) 1 calc R U P A 2
N1 N 0.34305(19) 0.51699(10) 0.28225(9) 0.0326(4) Uani 1 1 d . U . . .
C1 C 0.4601(2) 0.49452(12) 0.24879(11) 0.0293(5) Uani 1 1 d . U . . .
C2 C 0.5358(2) 0.42438(12) 0.26919(11) 0.0306(5) Uani 1 1 d . . . . .
C3 C 0.6472(2) 0.40100(13) 0.23389(12) 0.0360(5) Uani 1 1 d . . . . .
H3 H 0.697931 0.353700 0.246948 0.043 Uiso 1 1 calc R U . . .
C4 C 0.6856(2) 0.44534(14) 0.18017(13) 0.0377(5) Uani 1 1 d . . . . .
H4 H 0.760823 0.428134 0.155868 0.045 Uiso 1 1 calc R U . . .
C5 C 0.6142(2) 0.51481(13) 0.16186(12) 0.0345(5) Uani 1 1 d . . . . .
H5 H 0.642981 0.545448 0.125719 0.041 Uiso 1 1 calc R U . . .
C6 C 0.5005(2) 0.54117(12) 0.19527(11) 0.0299(5) Uani 1 1 d . . . . .
C7 C 0.5019(2) 0.37493(12) 0.32816(11) 0.0307(5) Uani 1 1 d . . . . .
C8 C 0.4725(2) 0.39600(12) 0.38658(12) 0.0316(5) Uani 1 1 d . . . . .
H8 H 0.465447 0.444371 0.388184 0.038 Uiso 1 1 calc R U . . .
C9 C 0.4532(2) 0.34735(12) 0.44292(11) 0.0304(5) Uani 1 1 d . . . . .
C10 C 0.4648(2) 0.27645(12) 0.43919(12) 0.0318(5) Uani 1 1 d . . . . .
H10 H 0.454341 0.242537 0.477215 0.038 Uiso 1 1 calc R U . . .
C11 C 0.4914(2) 0.25410(12) 0.38148(12) 0.0319(5) Uani 1 1 d . . . . .
C12 C 0.5085(2) 0.30391(12) 0.32604(12) 0.0318(5) Uani 1 1 d . . . . .
H12 H 0.525032 0.289510 0.286193 0.038 Uiso 1 1 calc R U . . .
C13 C 0.4168(2) 0.37123(12) 0.50491(11) 0.0311(5) Uani 1 1 d . . . . .
C14 C 0.5058(2) 0.38778(12) 0.53763(12) 0.0311(5) Uani 1 1 d . . . . .
C15 C 0.4648(2) 0.41428(13) 0.59282(12) 0.0340(5) Uani 1 1 d . . . . .
H15 H 0.524728 0.425720 0.614716 0.041 Uiso 1 1 calc R U . . .
C16 C 0.3397(2) 0.42462(13) 0.61707(12) 0.0347(5) Uani 1 1 d . . . . .
C17 C 0.2541(2) 0.40579(14) 0.58508(12) 0.0357(5) Uani 1 1 d . . . . .
H17 H 0.168458 0.411472 0.601620 0.043 Uiso 1 1 calc R U . . .
C18 C 0.2900(2) 0.37892(13) 0.52967(12) 0.0331(5) Uani 1 1 d . . . . .
C19 C 0.6461(2) 0.37308(14) 0.51507(14) 0.0385(6) Uani 1 1 d . . . . .
H19 H 0.650512 0.380143 0.467490 0.046 Uiso 1 1 calc R U . . .
C20 C 0.7126(3) 0.29487(16) 0.5417(2) 0.0684(11) Uani 1 1 d . . . . .
H20A H 0.668098 0.263452 0.529470 0.103 Uiso 1 1 calc R U . . .
H20B H 0.711453 0.286415 0.588321 0.103 Uiso 1 1 calc R U . . .
H20C H 0.800728 0.284703 0.524204 0.103 Uiso 1 1 calc R U . . .
C21 C 0.7156(2) 0.42325(15) 0.53146(15) 0.0451(6) Uani 1 1 d . . . . .
H21A H 0.801602 0.414925 0.511102 0.068 Uiso 1 1 calc R U . . .
H21B H 0.720699 0.414120 0.577867 0.068 Uiso 1 1 calc R U . . .
H21C H 0.669347 0.472974 0.515942 0.068 Uiso 1 1 calc R U . . .
C22 C 0.2975(3) 0.45599(15) 0.67609(13) 0.0418(6) Uani 1 1 d . . . . .
H22 H 0.372762 0.468069 0.688966 0.050 Uiso 1 1 calc R U . . .
C23 C 0.2584(4) 0.4018(2) 0.73158(15) 0.0617(9) Uani 1 1 d . . . . .
H23A H 0.237423 0.422591 0.769697 0.092 Uiso 1 1 calc R U . . .
H23B H 0.328557 0.358820 0.739930 0.092 Uiso 1 1 calc R U . . .
H23C H 0.183819 0.389077 0.720945 0.092 Uiso 1 1 calc R U . . .
C24 C 0.1941(4) 0.5252(2) 0.66254(19) 0.0736(11) Uani 1 1 d . . . . .
H24A H 0.173451 0.545438 0.700964 0.110 Uiso 1 1 calc R U . . .
H24B H 0.118021 0.515419 0.650258 0.110 Uiso 1 1 calc R U . . .
H24C H 0.224152 0.559423 0.627661 0.110 Uiso 1 1 calc R U . . .
C25 C 0.1909(2) 0.36249(16) 0.49539(14) 0.0433(6) Uani 1 1 d . . . . .
H25 H 0.236454 0.327190 0.468831 0.052 Uiso 1 1 calc R U . . .
C26 C 0.0939(4) 0.3297(3) 0.5404(2) 0.0785(12) Uani 1 1 d . . . . .
H26A H 0.033884 0.319797 0.515371 0.118 Uiso 1 1 calc R U . . .
H26B H 0.047539 0.363365 0.567045 0.118 Uiso 1 1 calc R U . . .
H26C H 0.137897 0.285069 0.567790 0.118 Uiso 1 1 calc R U . . .
C27 C 0.1217(4) 0.4295(3) 0.4506(2) 0.0859(13) Uani 1 1 d . . . . .
H27A H 0.061960 0.417396 0.426981 0.129 Uiso 1 1 calc R U . . .
H27B H 0.183462 0.449571 0.420470 0.129 Uiso 1 1 calc R U . . .
H27C H 0.074946 0.464879 0.475501 0.129 Uiso 1 1 calc R U . . .
C28 C 0.5050(2) 0.17761(12) 0.37955(12) 0.0325(5) Uani 1 1 d . . . . .
C29 C 0.6268(2) 0.13291(13) 0.37422(13) 0.0366(5) Uani 1 1 d . . . . .
C30 C 0.6398(2) 0.06070(13) 0.37375(13) 0.0381(5) Uani 1 1 d . . . . .
H30 H 0.722501 0.030228 0.370491 0.046 Uiso 1 1 calc R U . . .
C31 C 0.5352(2) 0.03267(13) 0.37793(12) 0.0349(5) Uani 1 1 d . . . . .
C32 C 0.4156(2) 0.07800(13) 0.38297(12) 0.0352(5) Uani 1 1 d . . . . .
H32 H 0.343122 0.059384 0.385897 0.042 Uiso 1 1 calc R U . . .
C33 C 0.3980(2) 0.14983(13) 0.38388(12) 0.0350(5) Uani 1 1 d . . . . .
C34 C 0.7462(3) 0.15973(15) 0.37074(16) 0.0477(7) Uani 1 1 d . . . . .
H34 H 0.718635 0.211466 0.372948 0.057 Uiso 1 1 calc R U . . .
C35 C 0.8271(3) 0.1202(2) 0.42770(19) 0.0680(10) Uani 1 1 d . . . . .
H35A H 0.777182 0.127265 0.467443 0.102 Uiso 1 1 calc R U . . .
H35B H 0.902438 0.138893 0.424706 0.102 Uiso 1 1 calc R U . . .
H35C H 0.853697 0.068945 0.427444 0.102 Uiso 1 1 calc R U . . .
C36 C 0.8233(3) 0.1543(2) 0.3082(2) 0.0727(10) Uani 1 1 d . . . . .
H36A H 0.898825 0.172224 0.307552 0.109 Uiso 1 1 calc R U . . .
H36B H 0.771451 0.183003 0.272579 0.109 Uiso 1 1 calc R U . . .
H36C H 0.849442 0.104208 0.304078 0.109 Uiso 1 1 calc R U . . .
C37 C 0.5471(3) -0.04605(13) 0.37901(13) 0.0415(6) Uani 1 1 d . . . . .
H37 H 0.490456 -0.047623 0.346349 0.050 Uiso 1 1 calc R U . . .
C38 C 0.4980(4) -0.08274(16) 0.44384(16) 0.0601(9) Uani 1 1 d . . . . .
H38A H 0.414141 -0.054033 0.455252 0.090 Uiso 1 1 calc R U . . .
H38B H 0.557115 -0.087346 0.476362 0.090 Uiso 1 1 calc R U . . .
H38C H 0.491261 -0.130369 0.441452 0.090 Uiso 1 1 calc R U . . .
C39 C 0.6802(3) -0.08684(17) 0.3617(2) 0.0656(10) Uani 1 1 d . . . . .
H39A H 0.680105 -0.136242 0.361641 0.098 Uiso 1 1 calc R U . . .
H39B H 0.738407 -0.086852 0.393020 0.098 Uiso 1 1 calc R U . . .
H39C H 0.708088 -0.063780 0.319104 0.098 Uiso 1 1 calc R U . . .
C40 C 0.2622(3) 0.19695(15) 0.38854(16) 0.0500(7) Uani 1 1 d . . . . .
H40 H 0.266455 0.247523 0.384650 0.060 Uiso 1 1 calc R U . . .
C41 C 0.1934(4) 0.1742(3) 0.4497(2) 0.0883(14) Uani 1 1 d . . . . .
H41A H 0.106357 0.204374 0.449793 0.132 Uiso 1 1 calc R U . . .
H41B H 0.236990 0.179054 0.485087 0.132 Uiso 1 1 calc R U . . .
H41C H 0.191244 0.124146 0.454673 0.132 Uiso 1 1 calc R U . . .
C42 C 0.1820(4) 0.1941(3) 0.3339(2) 0.0900(14) Uani 1 1 d . . . . .
H42A H 0.223459 0.210046 0.292347 0.135 Uiso 1 1 calc R U . . .
H42B H 0.096643 0.225475 0.337318 0.135 Uiso 1 1 calc R U . . .
H42C H 0.175721 0.144856 0.337768 0.135 Uiso 1 1 calc R U . . .
C43 C 0.4308(2) 0.61715(12) 0.17326(11) 0.0308(5) Uani 1 1 d . . . . .
C44 C 0.3719(2) 0.66106(13) 0.21618(11) 0.0323(5) Uani 1 1 d . . . . .
H44 H 0.369708 0.640979 0.260676 0.039 Uiso 1 1 calc R U . . .
C45 C 0.3166(2) 0.73366(13) 0.19474(12) 0.0332(5) Uani 1 1 d . . . . .
C46 C 0.3224(2) 0.76287(13) 0.12951(12) 0.0364(5) Uani 1 1 d . . . . .
H46 H 0.284797 0.812291 0.114629 0.044 Uiso 1 1 calc R U . . .
C47 C 0.3824(2) 0.72102(13) 0.08555(12) 0.0345(5) Uani 1 1 d . . . . .
C48 C 0.4334(2) 0.64838(13) 0.10791(11) 0.0328(5) Uani 1 1 d . . . . .
H48 H 0.470903 0.619101 0.078136 0.039 Uiso 1 1 calc R U . . .
C49 C 0.2540(2) 0.78221(13) 0.23951(12) 0.0347(5) Uani 1 1 d . . . . .
C50 C 0.3268(2) 0.81415(13) 0.26742(13) 0.0379(5) Uani 1 1 d . . . . .
C51 C 0.2651(3) 0.86219(14) 0.30633(14) 0.0412(6) Uani 1 1 d . . . . .
H51 H 0.314753 0.883541 0.325600 0.049 Uiso 1 1 calc R U . . .
C52 C 0.1349(3) 0.87965(14) 0.31770(14) 0.0411(6) Uani 1 1 d . . . . .
C53 C 0.0648(3) 0.84714(15) 0.28933(15) 0.0454(6) Uani 1 1 d . . . . .
H53 H -0.024962 0.858253 0.296768 0.055 Uiso 1 1 calc R U . . .
C54 C 0.1211(3) 0.79895(15) 0.25046(14) 0.0421(6) Uani 1 1 d . . . . .
C55 C 0.4711(3) 0.79991(16) 0.25509(15) 0.0464(6) Uani 1 1 d . . . . .
H55 H 0.498987 0.761658 0.229644 0.056 Uiso 1 1 calc R U . . .
C56 C 0.5398(3) 0.77354(17) 0.31717(17) 0.0551(8) Uani 1 1 d . . . . .
H56A H 0.516086 0.730243 0.341567 0.083 Uiso 1 1 calc R U . . .
H56B H 0.515727 0.810777 0.342426 0.083 Uiso 1 1 calc R U . . .
H56C H 0.631839 0.762657 0.307399 0.083 Uiso 1 1 calc R U . . .
C57 C 0.5086(3) 0.8668(2) 0.21616(18) 0.0658(9) Uani 1 1 d . . . . .
H57A H 0.463907 0.883448 0.176429 0.099 Uiso 1 1 calc R U . . .
H57B H 0.600520 0.855527 0.206096 0.099 Uiso 1 1 calc R U . . .
H57C H 0.485462 0.904485 0.240974 0.099 Uiso 1 1 calc R U . . .
C58 C 0.0658(3) 0.93076(15) 0.36039(15) 0.0472(6) Uani 1 1 d . . . . .
H58 H -0.012024 0.961647 0.338648 0.057 Uiso 1 1 calc R U . . .
C59 C 0.0218(3) 0.88898(18) 0.42375(16) 0.0567(8) Uani 1 1 d . . . . .
H59A H -0.032506 0.860142 0.415725 0.085 Uiso 1 1 calc R U . . .
H59B H -0.026262 0.922457 0.450114 0.085 Uiso 1 1 calc R U . . .
H59C H 0.095964 0.857470 0.446131 0.085 Uiso 1 1 calc R U . . .
C60 C 0.1427(3) 0.9800(2) 0.3710(2) 0.0708(11) Uani 1 1 d . . . . .
H60A H 0.090373 1.014041 0.395792 0.106 Uiso 1 1 calc R U . . .
H60B H 0.169769 1.006204 0.329616 0.106 Uiso 1 1 calc R U . . .
H60C H 0.217663 0.951585 0.394359 0.106 Uiso 1 1 calc R U . . .
C61 C 0.0392(3) 0.7651(2) 0.22176(18) 0.0666(9) Uani 1 1 d D U . . .
H61D H 0.089492 0.747185 0.184511 0.080 Uiso 0.434(10) 1 calc R U P B 2
H61 H 0.095476 0.731290 0.196367 0.080 Uiso 0.566(10) 1 calc R U P B 1
C62 C -0.0404(10) 0.7257(6) 0.2687(5) 0.089(2) Uani 0.566(10) 1 d D U P B 1
H62A H -0.086764 0.703290 0.246398 0.133 Uiso 0.566(10) 1 calc R U P B 1
H62B H -0.101114 0.759088 0.291446 0.133 Uiso 0.566(10) 1 calc R U P B 1
H62C H 0.013858 0.688703 0.299332 0.133 Uiso 0.566(10) 1 calc R U P B 1
C63 C -0.0520(9) 0.8276(6) 0.1743(6) 0.093(2) Uani 0.566(10) 1 d D U P B 1
H63A H -0.000392 0.853491 0.142251 0.139 Uiso 0.566(10) 1 calc R U P B 1
H63B H -0.108537 0.860843 0.198668 0.139 Uiso 0.566(10) 1 calc R U P B 1
H63C H -0.102890 0.806848 0.152930 0.139 Uiso 0.566(10) 1 calc R U P B 1
C62D C 0.0240(13) 0.6962(7) 0.2756(6) 0.089(2) Uani 0.434(10) 1 d D U P B 2
H62D H 0.108130 0.667476 0.289166 0.133 Uiso 0.434(10) 1 calc R U P B 2
H62E H -0.017870 0.667280 0.258131 0.133 Uiso 0.434(10) 1 calc R U P B 2
H62F H -0.027422 0.711823 0.312416 0.133 Uiso 0.434(10) 1 calc R U P B 2
C63D C -0.0857(10) 0.8079(9) 0.1995(9) 0.093(2) Uani 0.434(10) 1 d D U P B 2
H63D H -0.075764 0.851586 0.169233 0.139 Uiso 0.434(10) 1 calc R U P B 2
H63E H -0.141751 0.820735 0.236050 0.139 Uiso 0.434(10) 1 calc R U P B 2
H63F H -0.123000 0.779982 0.178334 0.139 Uiso 0.434(10) 1 calc R U P B 2
C64 C 0.3982(3) 0.75631(13) 0.01690(12) 0.0377(5) Uani 1 1 d . . . . .
C65 C 0.5005(3) 0.78827(15) -0.00239(13) 0.0453(6) Uani 1 1 d . . . . .
C66 C 0.5132(3) 0.82318(17) -0.06583(14) 0.0538(7) Uani 1 1 d . . . . .
H66 H 0.582956 0.844214 -0.079098 0.065 Uiso 1 1 calc R U . . .
C67 C 0.4273(4) 0.82819(17) -0.11019(14) 0.0570(8) Uani 1 1 d . . . . .
C68 C 0.3280(3) 0.79633(17) -0.09021(14) 0.0559(8) Uani 1 1 d . . . . .
H68 H 0.268787 0.799258 -0.120319 0.067 Uiso 1 1 calc R U . . .
C69 C 0.3110(3) 0.75986(15) -0.02740(13) 0.0460(6) Uani 1 1 d . . . . .
C70 C 0.5976(3) 0.7852(2) 0.04479(16) 0.0631(9) Uani 1 1 d . . . . .
H70 H 0.557051 0.773994 0.088658 0.076 Uiso 1 1 calc R U . . .
C71 C 0.7138(5) 0.7246(3) 0.0402(3) 0.127(2) Uani 1 1 d . . . . .
H71A H 0.687594 0.680462 0.042765 0.191 Uiso 1 1 calc R U . . .
H71B H 0.767970 0.718204 0.075350 0.191 Uiso 1 1 calc R U . . .
H71C H 0.761235 0.735963 -0.000656 0.191 Uiso 1 1 calc R U . . .
C72 C 0.6340(5) 0.8547(3) 0.0385(2) 0.0978(15) Uani 1 1 d . . . . .
H72A H 0.557008 0.893821 0.037744 0.147 Uiso 1 1 calc R U . . .
H72B H 0.686004 0.863749 -0.001142 0.147 Uiso 1 1 calc R U . . .
H72C H 0.682669 0.851650 0.074984 0.147 Uiso 1 1 calc R U . . .
C73 C 0.4404(5) 0.8677(2) -0.17915(16) 0.0785(11) Uani 1 1 d . . . . .
H73A H 0.428734 0.837359 -0.208042 0.094 Uiso 0.311(6) 1 calc R U P C 2
H73 H 0.364525 0.866397 -0.200222 0.094 Uiso 0.689(6) 1 calc R U P C 1
C74 C 0.5508(9) 0.8278(5) -0.2117(3) 0.108(2) Uani 0.689(6) 1 d . . P C 1
H74A H 0.541135 0.779605 -0.209811 0.162 Uiso 0.689(6) 1 calc R U P C 1
H74B H 0.627834 0.824393 -0.190830 0.162 Uiso 0.689(6) 1 calc R U P C 1
H74C H 0.557416 0.852572 -0.256465 0.162 Uiso 0.689(6) 1 calc R U P C 1
C75 C 0.4337(11) 0.9443(4) -0.1843(3) 0.112(3) Uani 0.689(6) 1 d . . P C 1
H75A H 0.352957 0.967040 -0.164256 0.168 Uiso 0.689(6) 1 calc R U P C 1
H75B H 0.439326 0.967868 -0.229425 0.168 Uiso 0.689(6) 1 calc R U P C 1
H75C H 0.504342 0.948706 -0.162613 0.168 Uiso 0.689(6) 1 calc R U P C 1
C74A C 0.5733(19) 0.8895(11) -0.1995(6) 0.108(2) Uani 0.311(6) 1 d . . P C 2
H74D H 0.641604 0.846304 -0.201175 0.162 Uiso 0.311(6) 1 calc R U P C 2
H74E H 0.591200 0.913773 -0.168072 0.162 Uiso 0.311(6) 1 calc R U P C 2
H74F H 0.567854 0.921689 -0.241642 0.162 Uiso 0.311(6) 1 calc R U P C 2
C75A C 0.338(3) 0.9384(9) -0.1910(8) 0.112(3) Uani 0.311(6) 1 d . . P C 2
H75D H 0.360176 0.968940 -0.231205 0.168 Uiso 0.311(6) 1 calc R U P C 2
H75E H 0.333603 0.962808 -0.155804 0.168 Uiso 0.311(6) 1 calc R U P C 2
H75F H 0.255970 0.928830 -0.193721 0.168 Uiso 0.311(6) 1 calc R U P C 2
C76 C 0.1985(3) 0.72795(19) -0.00751(16) 0.0599(8) Uani 1 1 d . . . . .
H76 H 0.218322 0.692105 0.033344 0.072 Uiso 1 1 calc R U . . .
C77 C 0.1713(5) 0.6886(3) -0.0553(2) 0.0896(13) Uani 1 1 d . . . . .
H77A H 0.100137 0.667127 -0.038358 0.134 Uiso 1 1 calc R U . . .
H77B H 0.246908 0.650872 -0.062425 0.134 Uiso 1 1 calc R U . . .
H77C H 0.149503 0.722402 -0.095767 0.134 Uiso 1 1 calc R U . . .
C78 C 0.0807(4) 0.7844(3) 0.0063(3) 0.1048(16) Uani 1 1 d . . . . .
H78A H 0.009121 0.762290 0.019519 0.157 Uiso 1 1 calc R U . . .
H78B H 0.060687 0.821785 -0.032327 0.157 Uiso 1 1 calc R U . . .
H78C H 0.096130 0.805555 0.040555 0.157 Uiso 1 1 calc R U . . .
C1S C 0.7677(16) 1.0228(6) 0.0214(6) 0.155(6) Uani 0.647(10) 1 d D U P D 1
H1S1 H 0.737993 1.071450 0.029199 0.233 Uiso 0.647(10) 1 calc R U P D 1
H1S2 H 0.822109 0.992481 0.055554 0.233 Uiso 0.647(10) 1 calc R U P D 1
H1S3 H 0.694476 1.003316 0.020777 0.233 Uiso 0.647(10) 1 calc R U P D 1
C2S C 0.8391(18) 1.0243(9) -0.0391(6) 0.193(6) Uani 0.647(10) 1 d D U P D 1
H2S1 H 0.815564 1.074471 -0.063142 0.232 Uiso 0.647(10) 1 calc R U P D 1
H2S2 H 0.929469 1.014177 -0.029685 0.232 Uiso 0.647(10) 1 calc R U P D 1
C3S C 0.8347(16) 0.9826(8) -0.0808(5) 0.163(5) Uani 0.647(10) 1 d D U P D 1
H3S1 H 0.744273 0.983787 -0.083164 0.196 Uiso 0.647(10) 1 calc R U P D 1
H3S2 H 0.877859 0.932813 -0.061289 0.196 Uiso 0.647(10) 1 calc R U P D 1
C4S C 0.8877(18) 0.9977(6) -0.1460(5) 0.178(5) Uani 0.647(10) 1 d D U P D 1
H4S1 H 0.817198 1.029053 -0.172118 0.214 Uiso 0.647(10) 1 calc R U P D 1
H4S2 H 0.948525 1.026885 -0.146122 0.214 Uiso 0.647(10) 1 calc R U P D 1
C5S C 0.9480(17) 0.9456(7) -0.1781(7) 0.183(6) Uani 0.647(10) 1 d D U P D 1
H5S1 H 1.038675 0.933331 -0.168636 0.219 Uiso 0.647(10) 1 calc R U P D 1
H5S2 H 0.943395 0.968363 -0.224081 0.219 Uiso 0.647(10) 1 calc R U P D 1
C6S C 0.9147(18) 0.8778(6) -0.1712(7) 0.160(5) Uani 0.647(10) 1 d D U P D 1
H6S1 H 0.991916 0.838662 -0.166445 0.240 Uiso 0.647(10) 1 calc R U P D 1
H6S2 H 0.872594 0.878353 -0.209141 0.240 Uiso 0.647(10) 1 calc R U P D 1
H6S3 H 0.857040 0.870801 -0.133304 0.240 Uiso 0.647(10) 1 calc R U P D 1
C1T C 0.807(3) 0.9947(13) 0.0402(11) 0.176(10) Uani 0.353(10) 1 d D U P D 2
H1T1 H 0.850011 1.018794 0.062431 0.263 Uiso 0.353(10) 1 calc R U P D 2
H1T2 H 0.867797 0.953475 0.027599 0.263 Uiso 0.353(10) 1 calc R U P D 2
H1T3 H 0.739079 0.978427 0.068782 0.263 Uiso 0.353(10) 1 calc R U P D 2
C2T C 0.753(3) 1.0428(10) -0.0145(11) 0.180(9) Uani 0.353(10) 1 d D U P D 2
H2T1 H 0.668134 1.068480 -0.000005 0.216 Uiso 0.353(10) 1 calc R U P D 2
H2T2 H 0.804594 1.078642 -0.026419 0.216 Uiso 0.353(10) 1 calc R U P D 2
C3T C 0.737(2) 1.0253(10) -0.0715(9) 0.169(7) Uani 0.353(10) 1 d D U P D 2
H3T1 H 0.689094 1.070250 -0.098196 0.203 Uiso 0.353(10) 1 calc R U P D 2
H3T2 H 0.678188 0.993330 -0.060311 0.203 Uiso 0.353(10) 1 calc R U P D 2
C4T C 0.834(3) 0.994(2) -0.1124(15) 0.214(8) Uani 0.353(10) 1 d D U P D 2
H4T1 H 0.879988 1.030663 -0.132657 0.257 Uiso 0.353(10) 1 calc R U P D 2
H4T2 H 0.894225 0.955570 -0.084554 0.257 Uiso 0.353(10) 1 calc R U P D 2
C5T C 0.812(3) 0.9634(17) -0.1617(13) 0.206(8) Uani 0.353(10) 1 d D U P D 2
H5T1 H 0.738580 0.942647 -0.144750 0.248 Uiso 0.353(10) 1 calc R U P D 2
H5T2 H 0.778405 1.005086 -0.195971 0.248 Uiso 0.353(10) 1 calc R U P D 2
C6T C 0.890(4) 0.914(2) -0.1931(18) 0.234(15) Uani 0.353(10) 1 d D U P D 2
H6T1 H 0.865653 0.868808 -0.179891 0.351 Uiso 0.353(10) 1 calc R U P D 2
H6T2 H 0.978023 0.907356 -0.182711 0.351 Uiso 0.353(10) 1 calc R U P D 2
H6T3 H 0.882411 0.931796 -0.239245 0.351 Uiso 0.353(10) 1 calc R U P D 2
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
P1 N1 1.544(3) . ?
P1 O1 1.601(3) . ?
O1 Si1 1.662(3) . ?
Si1 C79 1.838(4) . ?
Si1 C85 1.894(5) . ?
Si1 C82 1.897(4) . ?
C79 C80 1.491(7) . ?
C79 C81 1.566(8) . ?
C79 H79 1.0000 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 C83 1.509(6) . ?
C82 C84 1.546(7) . ?
C82 H82 1.0000 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C87 1.507(7) . ?
C85 C86 1.543(7) . ?
C85 H85 1.0000 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
P1A N1 1.502(11) . ?
P1A O1A 1.588(13) . ?
O1A Si1A 1.626(12) . ?
Si1A C79A 1.828(14) . ?
Si1A C82A 1.876(13) . ?
Si1A C85A 1.882(14) . ?
C79A C80A 1.507(18) . ?
C79A C81A 1.632(19) . ?
C79A H79A 1.0000 . ?
C80A H80D 0.9800 . ?
C80A H80E 0.9800 . ?
C80A H80F 0.9800 . ?
C81A H81D 0.9800 . ?
C81A H81E 0.9800 . ?
C81A H81F 0.9800 . ?
C82A C83A 1.493(17) . ?
C82A C84A 1.530(18) . ?
C82A H82A 1.0000 . ?
C83A H83D 0.9800 . ?
C83A H83E 0.9800 . ?
C83A H83F 0.9800 . ?
C84A H84D 0.9800 . ?
C84A H84E 0.9800 . ?
C84A H84F 0.9800 . ?
C85A C87A 1.536(18) . ?
C85A C86A 1.566(18) . ?
C85A H85A 1.0000 . ?
C86A H86D 0.9800 . ?
C86A H86E 0.9800 . ?
C86A H86F 0.9800 . ?
C87A H87D 0.9800 . ?
C87A H87E 0.9800 . ?
C87A H87F 0.9800 . ?
N1 C1 1.411(3) . ?
C1 C6 1.411(3) . ?
C1 C2 1.414(3) . ?
C2 C3 1.389(3) . ?
C2 C7 1.492(3) . ?
C3 C4 1.380(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.400(3) . ?
C5 H5 0.9500 . ?
C6 C43 1.489(3) . ?
C7 C8 1.394(3) . ?
C7 C12 1.402(3) . ?
C8 C9 1.400(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.398(3) . ?
C9 C13 1.496(3) . ?
C10 C11 1.390(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.393(3) . ?
C11 C28 1.494(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.409(3) . ?
C13 C18 1.410(3) . ?
C14 C15 1.391(4) . ?
C14 C19 1.527(3) . ?
C15 C16 1.387(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.395(3) . ?
C16 C22 1.516(4) . ?
C17 C18 1.393(4) . ?
C17 H17 0.9500 . ?
C18 C25 1.519(3) . ?
C19 C21 1.523(4) . ?
C19 C20 1.532(4) . ?
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 C23 1.518(4) . ?
C22 C24 1.520(4) . ?
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 C27 1.520(5) . ?
C25 C26 1.527(5) . ?
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 C29 1.398(3) . ?
C28 C33 1.406(3) . ?
C29 C30 1.403(3) . ?
C29 C34 1.524(4) . ?
C30 C31 1.384(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.384(4) . ?
C31 C37 1.526(3) . ?
C32 C33 1.390(3) . ?
C32 H32 0.9500 . ?
C33 C40 1.535(4) . ?
C34 C36 1.516(5) . ?
C34 C35 1.530(5) . ?
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 1.517(4) . ?
C37 C38 1.529(4) . ?
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 C41 1.479(5) . ?
C40 C42 1.567(5) . ?
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 C44 1.402(3) . ?
C43 C48 1.402(3) . ?
C44 C45 1.394(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.393(3) . ?
C45 C49 1.501(4) . ?
C46 C47 1.396(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.389(3) . ?
C47 C64 1.496(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.396(4) . ?
C49 C54 1.408(4) . ?
C50 C51 1.401(4) . ?
C50 C55 1.531(4) . ?
C51 C52 1.379(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.390(4) . ?
C52 C58 1.519(4) . ?
C53 C54 1.390(4) . ?
C53 H53 0.9500 . ?
C54 C61 1.508(4) . ?
C55 C56 1.525(4) . ?
C55 C57 1.527(5) . ?
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 C60 1.516(4) . ?
C58 C59 1.524(4) . ?
C58 H58 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 . ?
C61 C63D 1.470(10) . ?
C61 C62 1.479(8) . ?
C61 C63 1.602(9) . ?
C61 C62D 1.608(11) . ?
C61 H61D 1.0000 . ?
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 . ?
C62D H62D 0.9800 . ?
C62D H62E 0.9800 . ?
C62D H62F 0.9800 . ?
C63D H63D 0.9800 . ?
C63D H63E 0.9800 . ?
C63D H63F 0.9800 . ?
C64 C69 1.403(4) . ?
C64 C65 1.406(4) . ?
C65 C66 1.393(4) . ?
C65 C70 1.533(4) . ?
C66 C67 1.385(5) . ?
C66 H66 0.9500 . ?
C67 C68 1.378(5) . ?
C67 C73 1.523(4) . ?
C68 C69 1.398(4) . ?
C68 H68 0.9500 . ?
C69 C76 1.506(5) . ?
C70 C72 1.507(6) . ?
C70 C71 1.510(6) . ?
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 C74 1.460(9) . ?
C73 C75 1.479(9) . ?
C73 C75A 1.53(2) . ?
C73 C74A 1.61(2) . ?
C73 H73A 1.0000 . ?
C73 H73 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 . ?
C74A H74D 0.9800 . ?
C74A H74E 0.9800 . ?
C74A H74F 0.9800 . ?
C75A H75D 0.9800 . ?
C75A H75E 0.9800 . ?
C75A H75F 0.9800 . ?
C76 C78 1.516(6) . ?
C76 C77 1.524(5) . ?
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 . ?
C1S C2S 1.441(12) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S C3S 1.366(13) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C4S 1.454(11) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S C5S 1.359(11) . ?
C4S H4S1 0.9900 . ?
C4S H4S2 0.9900 . ?
C5S C6S 1.455(13) . ?
C5S H5S1 0.9900 . ?
C5S H5S2 0.9900 . ?
C6S H6S1 0.9800 . ?
C6S H6S2 0.9800 . ?
C6S H6S3 0.9800 . ?
C1T C2T 1.408(13) . ?
C1T H1T1 0.9800 . ?
C1T H1T2 0.9800 . ?
C1T H1T3 0.9800 . ?
C2T C3T 1.394(14) . ?
C2T H2T1 0.9900 . ?
C2T H2T2 0.9900 . ?
C3T C4T 1.410(15) . ?
C3T H3T1 0.9900 . ?
C3T H3T2 0.9900 . ?
C4T C5T 1.408(16) . ?
C4T H4T1 0.9900 . ?
C4T H4T2 0.9900 . ?
C5T C6T 1.367(15) . ?
C5T H5T1 0.9900 . ?
C5T H5T2 0.9900 . ?
C6T H6T1 0.9800 . ?
C6T H6T2 0.9800 . ?
C6T H6T3 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
N1 P1 O1 109.84(16) . . ?
P1 O1 Si1 147.0(2) . . ?
O1 Si1 C79 103.3(2) . . ?
O1 Si1 C85 103.4(2) . . ?
C79 Si1 C85 116.4(2) . . ?
O1 Si1 C82 104.62(18) . . ?
C79 Si1 C82 113.3(2) . . ?
C85 Si1 C82 113.9(2) . . ?
C80 C79 C81 111.5(4) . . ?
C80 C79 Si1 113.8(4) . . ?
C81 C79 Si1 113.7(4) . . ?
C80 C79 H79 105.6 . . ?
C81 C79 H79 105.6 . . ?
Si1 C79 H79 105.6 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C83 C82 C84 111.4(4) . . ?
C83 C82 Si1 115.3(3) . . ?
C84 C82 Si1 110.8(3) . . ?
C83 C82 H82 106.2 . . ?
C84 C82 H82 106.2 . . ?
Si1 C82 H82 106.2 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C87 C85 C86 111.0(5) . . ?
C87 C85 Si1 115.5(4) . . ?
C86 C85 Si1 110.6(4) . . ?
C87 C85 H85 106.3 . . ?
C86 C85 H85 106.3 . . ?
Si1 C85 H85 106.3 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
N1 P1A O1A 111.5(8) . . ?
P1A O1A Si1A 145.3(11) . . ?
O1A Si1A C79A 108.9(9) . . ?
O1A Si1A C82A 105.8(9) . . ?
C79A Si1A C82A 114.3(9) . . ?
O1A Si1A C85A 105.8(9) . . ?
C79A Si1A C85A 115.8(10) . . ?
C82A Si1A C85A 105.5(9) . . ?
C80A C79A C81A 101.9(16) . . ?
C80A C79A Si1A 125.1(14) . . ?
C81A C79A Si1A 116.8(16) . . ?
C80A C79A H79A 103.5 . . ?
C81A C79A H79A 103.5 . . ?
Si1A C79A H79A 103.5 . . ?
C79A C80A H80D 109.5 . . ?
C79A C80A H80E 109.5 . . ?
H80D C80A H80E 109.5 . . ?
C79A C80A H80F 109.5 . . ?
H80D C80A H80F 109.5 . . ?
H80E C80A H80F 109.5 . . ?
C79A C81A H81D 109.5 . . ?
C79A C81A H81E 109.5 . . ?
H81D C81A H81E 109.5 . . ?
C79A C81A H81F 109.5 . . ?
H81D C81A H81F 109.5 . . ?
H81E C81A H81F 109.5 . . ?
C83A C82A C84A 111.9(18) . . ?
C83A C82A Si1A 111.5(14) . . ?
C84A C82A Si1A 112.3(15) . . ?
C83A C82A H82A 106.9 . . ?
C84A C82A H82A 106.9 . . ?
Si1A C82A H82A 106.9 . . ?
C82A C83A H83D 109.5 . . ?
C82A C83A H83E 109.5 . . ?
H83D C83A H83E 109.5 . . ?
C82A C83A H83F 109.5 . . ?
H83D C83A H83F 109.5 . . ?
H83E C83A H83F 109.5 . . ?
C82A C84A H84D 109.5 . . ?
C82A C84A H84E 109.5 . . ?
H84D C84A H84E 109.5 . . ?
C82A C84A H84F 109.5 . . ?
H84D C84A H84F 109.5 . . ?
H84E C84A H84F 109.5 . . ?
C87A C85A C86A 111.3(18) . . ?
C87A C85A Si1A 106.0(14) . . ?
C86A C85A Si1A 112.7(14) . . ?
C87A C85A H85A 108.9 . . ?
C86A C85A H85A 108.9 . . ?
Si1A C85A H85A 108.9 . . ?
C85A C86A H86D 109.5 . . ?
C85A C86A H86E 109.5 . . ?
H86D C86A H86E 109.5 . . ?
C85A C86A H86F 109.5 . . ?
H86D C86A H86F 109.5 . . ?
H86E C86A H86F 109.5 . . ?
C85A C87A H87D 109.5 . . ?
C85A C87A H87E 109.5 . . ?
H87D C87A H87E 109.5 . . ?
C85A C87A H87F 109.5 . . ?
H87D C87A H87F 109.5 . . ?
H87E C87A H87F 109.5 . . ?
C1 N1 P1A 124.0(4) . . ?
C1 N1 P1 128.61(18) . . ?
C6 C1 N1 120.4(2) . . ?
C6 C1 C2 120.4(2) . . ?
N1 C1 C2 119.1(2) . . ?
C3 C2 C1 119.0(2) . . ?
C3 C2 C7 118.6(2) . . ?
C1 C2 C7 122.4(2) . . ?
C4 C3 C2 121.1(2) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 119.8(2) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 121.6(2) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 118.0(2) . . ?
C5 C6 C43 118.2(2) . . ?
C1 C6 C43 123.8(2) . . ?
C8 C7 C12 118.8(2) . . ?
C8 C7 C2 121.6(2) . . ?
C12 C7 C2 119.4(2) . . ?
C7 C8 C9 121.4(2) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C10 C9 C8 118.1(2) . . ?
C10 C9 C13 121.0(2) . . ?
C8 C9 C13 120.8(2) . . ?
C11 C10 C9 121.9(2) . . ?
C11 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
C10 C11 C12 118.7(2) . . ?
C10 C11 C28 120.4(2) . . ?
C12 C11 C28 120.9(2) . . ?
C11 C12 C7 121.0(2) . . ?
C11 C12 H12 119.5 . . ?
C7 C12 H12 119.5 . . ?
C14 C13 C18 120.0(2) . . ?
C14 C13 C9 121.2(2) . . ?
C18 C13 C9 118.8(2) . . ?
C15 C14 C13 118.8(2) . . ?
C15 C14 C19 120.4(2) . . ?
C13 C14 C19 120.7(2) . . ?
C16 C15 C14 122.4(2) . . ?
C16 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
C15 C16 C17 117.8(2) . . ?
C15 C16 C22 121.0(2) . . ?
C17 C16 C22 121.2(2) . . ?
C18 C17 C16 122.1(2) . . ?
C18 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
C17 C18 C13 118.8(2) . . ?
C17 C18 C25 119.6(2) . . ?
C13 C18 C25 121.5(2) . . ?
C21 C19 C14 113.8(2) . . ?
C21 C19 C20 110.7(2) . . ?
C14 C19 C20 109.8(2) . . ?
C21 C19 H19 107.4 . . ?
C14 C19 H19 107.4 . . ?
C20 C19 H19 107.4 . . ?
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 C23 111.5(2) . . ?
C16 C22 C24 111.9(2) . . ?
C23 C22 C24 111.9(3) . . ?
C16 C22 H22 107.0 . . ?
C23 C22 H22 107.0 . . ?
C24 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 C27 110.6(3) . . ?
C18 C25 C26 113.7(2) . . ?
C27 C25 C26 109.3(3) . . ?
C18 C25 H25 107.7 . . ?
C27 C25 H25 107.7 . . ?
C26 C25 H25 107.7 . . ?
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 . . ?
C29 C28 C33 119.7(2) . . ?
C29 C28 C11 119.1(2) . . ?
C33 C28 C11 121.2(2) . . ?
C28 C29 C30 119.1(2) . . ?
C28 C29 C34 122.0(2) . . ?
C30 C29 C34 118.9(2) . . ?
C31 C30 C29 121.8(2) . . ?
C31 C30 H30 119.1 . . ?
C29 C30 H30 119.1 . . ?
C30 C31 C32 118.1(2) . . ?
C30 C31 C37 122.7(2) . . ?
C32 C31 C37 119.2(2) . . ?
C31 C32 C33 122.2(2) . . ?
C31 C32 H32 118.9 . . ?
C33 C32 H32 118.9 . . ?
C32 C33 C28 119.1(2) . . ?
C32 C33 C40 119.1(2) . . ?
C28 C33 C40 121.8(2) . . ?
C36 C34 C29 111.7(3) . . ?
C36 C34 C35 111.0(3) . . ?
C29 C34 C35 111.1(3) . . ?
C36 C34 H34 107.6 . . ?
C29 C34 H34 107.6 . . ?
C35 C34 H34 107.6 . . ?
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 113.9(2) . . ?
C39 C37 C38 110.9(3) . . ?
C31 C37 C38 110.3(2) . . ?
C39 C37 H37 107.2 . . ?
C31 C37 H37 107.2 . . ?
C38 C37 H37 107.2 . . ?
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 . . ?
C41 C40 C33 112.3(3) . . ?
C41 C40 C42 106.9(3) . . ?
C33 C40 C42 111.2(3) . . ?
C41 C40 H40 108.8 . . ?
C33 C40 H40 108.8 . . ?
C42 C40 H40 108.8 . . ?
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 . . ?
C44 C43 C48 118.1(2) . . ?
C44 C43 C6 122.1(2) . . ?
C48 C43 C6 119.5(2) . . ?
C45 C44 C43 121.2(2) . . ?
C45 C44 H44 119.4 . . ?
C43 C44 H44 119.4 . . ?
C46 C45 C44 119.0(2) . . ?
C46 C45 C49 118.5(2) . . ?
C44 C45 C49 122.5(2) . . ?
C45 C46 C47 121.4(2) . . ?
C45 C46 H46 119.3 . . ?
C47 C46 H46 119.3 . . ?
C48 C47 C46 118.6(2) . . ?
C48 C47 C64 122.0(2) . . ?
C46 C47 C64 119.3(2) . . ?
C47 C48 C43 121.7(2) . . ?
C47 C48 H48 119.1 . . ?
C43 C48 H48 119.1 . . ?
C50 C49 C54 119.8(2) . . ?
C50 C49 C45 120.1(2) . . ?
C54 C49 C45 120.0(2) . . ?
C49 C50 C51 118.9(2) . . ?
C49 C50 C55 121.9(2) . . ?
C51 C50 C55 119.2(2) . . ?
C52 C51 C50 122.5(3) . . ?
C52 C51 H51 118.8 . . ?
C50 C51 H51 118.8 . . ?
C51 C52 C53 117.5(3) . . ?
C51 C52 C58 123.6(3) . . ?
C53 C52 C58 118.9(2) . . ?
C52 C53 C54 122.4(3) . . ?
C52 C53 H53 118.8 . . ?
C54 C53 H53 118.8 . . ?
C53 C54 C49 118.9(2) . . ?
C53 C54 C61 119.6(3) . . ?
C49 C54 C61 121.5(3) . . ?
C56 C55 C57 110.0(3) . . ?
C56 C55 C50 111.7(3) . . ?
C57 C55 C50 110.9(2) . . ?
C56 C55 H55 108.0 . . ?
C57 C55 H55 108.0 . . ?
C50 C55 H55 108.0 . . ?
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 . . ?
C60 C58 C52 113.7(2) . . ?
C60 C58 C59 111.1(3) . . ?
C52 C58 C59 110.0(2) . . ?
C60 C58 H58 107.3 . . ?
C52 C58 H58 107.3 . . ?
C59 C58 H58 107.3 . . ?
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 . . ?
C63D C61 C54 119.5(7) . . ?
C62 C61 C54 114.7(5) . . ?
C62 C61 C63 108.5(6) . . ?
C54 C61 C63 107.6(5) . . ?
C63D C61 C62D 110.4(7) . . ?
C54 C61 C62D 104.6(6) . . ?
C63D C61 H61D 107.3 . . ?
C54 C61 H61D 107.3 . . ?
C62D C61 H61D 107.3 . . ?
C62 C61 H61 108.6 . . ?
C54 C61 H61 108.6 . . ?
C63 C61 H61 108.6 . . ?
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 . . ?
C61 C62D H62D 109.5 . . ?
C61 C62D H62E 109.5 . . ?
H62D C62D H62E 109.5 . . ?
C61 C62D H62F 109.5 . . ?
H62D C62D H62F 109.5 . . ?
H62E C62D H62F 109.5 . . ?
C61 C63D H63D 109.5 . . ?
C61 C63D H63E 109.5 . . ?
H63D C63D H63E 109.5 . . ?
C61 C63D H63F 109.5 . . ?
H63D C63D H63F 109.5 . . ?
H63E C63D H63F 109.5 . . ?
C69 C64 C65 120.1(2) . . ?
C69 C64 C47 121.2(2) . . ?
C65 C64 C47 118.7(2) . . ?
C66 C65 C64 118.8(3) . . ?
C66 C65 C70 119.8(3) . . ?
C64 C65 C70 121.4(2) . . ?
C67 C66 C65 122.1(3) . . ?
C67 C66 H66 119.0 . . ?
C65 C66 H66 119.0 . . ?
C68 C67 C66 118.1(3) . . ?
C68 C67 C73 120.2(3) . . ?
C66 C67 C73 121.7(3) . . ?
C67 C68 C69 122.6(3) . . ?
C67 C68 H68 118.7 . . ?
C69 C68 H68 118.7 . . ?
C68 C69 C64 118.4(3) . . ?
C68 C69 C76 120.5(3) . . ?
C64 C69 C76 121.1(3) . . ?
C72 C70 C71 111.0(4) . . ?
C72 C70 C65 114.0(3) . . ?
C71 C70 C65 110.6(4) . . ?
C72 C70 H70 106.9 . . ?
C71 C70 H70 106.9 . . ?
C65 C70 H70 106.9 . . ?
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 . . ?
C74 C73 C75 116.0(6) . . ?
C74 C73 C67 109.6(4) . . ?
C75 C73 C67 112.4(4) . . ?
C67 C73 C75A 110.0(7) . . ?
C67 C73 C74A 115.1(6) . . ?
C75A C73 C74A 105.1(11) . . ?
C67 C73 H73A 108.8 . . ?
C75A C73 H73A 108.8 . . ?
C74A C73 H73A 108.8 . . ?
C74 C73 H73 106.0 . . ?
C75 C73 H73 106.0 . . ?
C67 C73 H73 106.0 . . ?
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 C74A H74D 109.5 . . ?
C73 C74A H74E 109.5 . . ?
H74D C74A H74E 109.5 . . ?
C73 C74A H74F 109.5 . . ?
H74D C74A H74F 109.5 . . ?
H74E C74A H74F 109.5 . . ?
C73 C75A H75D 109.5 . . ?
C73 C75A H75E 109.5 . . ?
H75D C75A H75E 109.5 . . ?
C73 C75A H75F 109.5 . . ?
H75D C75A H75F 109.5 . . ?
H75E C75A H75F 109.5 . . ?
C69 C76 C78 111.0(3) . . ?
C69 C76 C77 113.8(3) . . ?
C78 C76 C77 110.2(3) . . ?
C69 C76 H76 107.2 . . ?
C78 C76 H76 107.2 . . ?
C77 C76 H76 107.2 . . ?
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 . . ?
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 124.2(14) . . ?
C3S C2S H2S1 106.3 . . ?
C1S C2S H2S1 106.3 . . ?
C3S C2S H2S2 106.3 . . ?
C1S C2S H2S2 106.3 . . ?
H2S1 C2S H2S2 106.4 . . ?
C2S C3S C4S 120.6(13) . . ?
C2S C3S H3S1 107.2 . . ?
C4S C3S H3S1 107.2 . . ?
C2S C3S H3S2 107.2 . . ?
C4S C3S H3S2 107.2 . . ?
H3S1 C3S H3S2 106.8 . . ?
C5S C4S C3S 123.0(10) . . ?
C5S C4S H4S1 106.6 . . ?
C3S C4S H4S1 106.6 . . ?
C5S C4S H4S2 106.6 . . ?
C3S C4S H4S2 106.6 . . ?
H4S1 C4S H4S2 106.5 . . ?
C4S C5S C6S 124.8(12) . . ?
C4S C5S H5S1 106.1 . . ?
C6S C5S H5S1 106.1 . . ?
C4S C5S H5S2 106.1 . . ?
C6S C5S H5S2 106.1 . . ?
H5S1 C5S H5S2 106.3 . . ?
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 . . ?
C2T C1T H1T1 109.5 . . ?
C2T C1T H1T2 109.5 . . ?
H1T1 C1T H1T2 109.5 . . ?
C2T C1T H1T3 109.5 . . ?
H1T1 C1T H1T3 109.5 . . ?
H1T2 C1T H1T3 109.5 . . ?
C3T C2T C1T 126.3(16) . . ?
C3T C2T H2T1 105.7 . . ?
C1T C2T H2T1 105.7 . . ?
C3T C2T H2T2 105.7 . . ?
C1T C2T H2T2 105.7 . . ?
H2T1 C2T H2T2 106.2 . . ?
C2T C3T C4T 126.0(19) . . ?
C2T C3T H3T1 105.8 . . ?
C4T C3T H3T1 105.8 . . ?
C2T C3T H3T2 105.8 . . ?
C4T C3T H3T2 105.8 . . ?
H3T1 C3T H3T2 106.2 . . ?
C5T C4T C3T 123(2) . . ?
C5T C4T H4T1 106.5 . . ?
C3T C4T H4T1 106.5 . . ?
C5T C4T H4T2 106.5 . . ?
C3T C4T H4T2 106.5 . . ?
H4T1 C4T H4T2 106.5 . . ?
C6T C5T C4T 131(2) . . ?
C6T C5T H5T1 104.4 . . ?
C4T C5T H5T1 104.4 . . ?
C6T C5T H5T2 104.4 . . ?
C4T C5T H5T2 104.4 . . ?
H5T1 C5T H5T2 105.6 . . ?
C5T C6T H6T1 109.5 . . ?
C5T C6T H6T2 109.5 . . ?
H6T1 C6T H6T2 109.5 . . ?
C5T C6T H6T3 109.5 . . ?
H6T1 C6T H6T3 109.5 . . ?
H6T2 C6T H6T3 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
N1 P1 O1 Si1 -118.5(4) . . . . ?
P1 O1 Si1 C79 -133.1(4) . . . . ?
P1 O1 Si1 C85 105.2(4) . . . . ?
P1 O1 Si1 C82 -14.4(5) . . . . ?
O1 Si1 C79 C80 69.9(4) . . . . ?
C85 Si1 C79 C80 -177.6(4) . . . . ?
C82 Si1 C79 C80 -42.7(4) . . . . ?
O1 Si1 C79 C81 -160.9(4) . . . . ?
C85 Si1 C79 C81 -48.4(5) . . . . ?
C82 Si1 C79 C81 86.5(4) . . . . ?
O1 Si1 C82 C83 -169.3(3) . . . . ?
C79 Si1 C82 C83 -57.5(4) . . . . ?
C85 Si1 C82 C83 78.6(4) . . . . ?
O1 Si1 C82 C84 63.0(4) . . . . ?
C79 Si1 C82 C84 174.8(4) . . . . ?
C85 Si1 C82 C84 -49.2(4) . . . . ?
O1 Si1 C85 C87 -162.6(4) . . . . ?
C79 Si1 C85 C87 84.9(5) . . . . ?
C82 Si1 C85 C87 -49.7(5) . . . . ?
O1 Si1 C85 C86 70.2(4) . . . . ?
C79 Si1 C85 C86 -42.3(4) . . . . ?
C82 Si1 C85 C86 -176.9(4) . . . . ?
N1 P1A O1A Si1A 172.9(17) . . . . ?
P1A O1A Si1A C79A -46(2) . . . . ?
P1A O1A Si1A C82A 77(2) . . . . ?
P1A O1A Si1A C85A -171(2) . . . . ?
O1A Si1A C79A C80A -9(2) . . . . ?
C82A Si1A C79A C80A -127.0(18) . . . . ?
C85A Si1A C79A C80A 110.1(19) . . . . ?
O1A Si1A C79A C81A -138.5(18) . . . . ?
C82A Si1A C79A C81A 103.4(19) . . . . ?
C85A Si1A C79A C81A -20(2) . . . . ?
O1A Si1A C82A C83A -162.1(17) . . . . ?
C79A Si1A C82A C83A -42.3(19) . . . . ?
C85A Si1A C82A C83A 86.0(18) . . . . ?
O1A Si1A C82A C84A -36(2) . . . . ?
C79A Si1A C82A C84A 84(2) . . . . ?
C85A Si1A C82A C84A -147(2) . . . . ?
O1A Si1A C85A C87A -63.2(18) . . . . ?
C79A Si1A C85A C87A 176.1(16) . . . . ?
C82A Si1A C85A C87A 48.6(18) . . . . ?
O1A Si1A C85A C86A 58.7(19) . . . . ?
C79A Si1A C85A C86A -62.0(19) . . . . ?
C82A Si1A C85A C86A 170.6(17) . . . . ?
O1A P1A N1 C1 -0.7(10) . . . . ?
O1 P1 N1 C1 -0.8(3) . . . . ?
P1A N1 C1 C6 81.3(5) . . . . ?
P1 N1 C1 C6 99.2(3) . . . . ?
P1A N1 C1 C2 -98.0(5) . . . . ?
P1 N1 C1 C2 -80.0(3) . . . . ?
C6 C1 C2 C3 -3.1(3) . . . . ?
N1 C1 C2 C3 176.2(2) . . . . ?
C6 C1 C2 C7 175.5(2) . . . . ?
N1 C1 C2 C7 -5.3(3) . . . . ?
C1 C2 C3 C4 0.9(4) . . . . ?
C7 C2 C3 C4 -177.7(2) . . . . ?
C2 C3 C4 C5 1.8(4) . . . . ?
C3 C4 C5 C6 -2.3(4) . . . . ?
C4 C5 C6 C1 0.1(4) . . . . ?
C4 C5 C6 C43 178.7(2) . . . . ?
N1 C1 C6 C5 -176.7(2) . . . . ?
C2 C1 C6 C5 2.6(3) . . . . ?
N1 C1 C6 C43 4.8(3) . . . . ?
C2 C1 C6 C43 -175.9(2) . . . . ?
C3 C2 C7 C8 127.8(3) . . . . ?
C1 C2 C7 C8 -50.8(3) . . . . ?
C3 C2 C7 C12 -47.5(3) . . . . ?
C1 C2 C7 C12 133.9(2) . . . . ?
C12 C7 C8 C9 1.8(3) . . . . ?
C2 C7 C8 C9 -173.6(2) . . . . ?
C7 C8 C9 C10 0.3(3) . . . . ?
C7 C8 C9 C13 -177.6(2) . . . . ?
C8 C9 C10 C11 -1.7(3) . . . . ?
C13 C9 C10 C11 176.2(2) . . . . ?
C9 C10 C11 C12 1.0(3) . . . . ?
C9 C10 C11 C28 179.1(2) . . . . ?
C10 C11 C12 C7 1.3(3) . . . . ?
C28 C11 C12 C7 -176.9(2) . . . . ?
C8 C7 C12 C11 -2.6(3) . . . . ?
C2 C7 C12 C11 172.8(2) . . . . ?
C10 C9 C13 C14 108.4(3) . . . . ?
C8 C9 C13 C14 -73.7(3) . . . . ?
C10 C9 C13 C18 -73.3(3) . . . . ?
C8 C9 C13 C18 104.6(3) . . . . ?
C18 C13 C14 C15 -2.5(3) . . . . ?
C9 C13 C14 C15 175.7(2) . . . . ?
C18 C13 C14 C19 174.1(2) . . . . ?
C9 C13 C14 C19 -7.6(3) . . . . ?
C13 C14 C15 C16 0.4(3) . . . . ?
C19 C14 C15 C16 -176.3(2) . . . . ?
C14 C15 C16 C17 1.6(4) . . . . ?
C14 C15 C16 C22 -177.9(2) . . . . ?
C15 C16 C17 C18 -1.5(4) . . . . ?
C22 C16 C17 C18 178.0(2) . . . . ?
C16 C17 C18 C13 -0.6(4) . . . . ?
C16 C17 C18 C25 -177.3(2) . . . . ?
C14 C13 C18 C17 2.7(3) . . . . ?
C9 C13 C18 C17 -175.7(2) . . . . ?
C14 C13 C18 C25 179.2(2) . . . . ?
C9 C13 C18 C25 0.9(3) . . . . ?
C15 C14 C19 C21 -31.6(3) . . . . ?
C13 C14 C19 C21 151.8(2) . . . . ?
C15 C14 C19 C20 93.1(3) . . . . ?
C13 C14 C19 C20 -83.5(3) . . . . ?
C15 C16 C22 C23 -113.8(3) . . . . ?
C17 C16 C22 C23 66.8(3) . . . . ?
C15 C16 C22 C24 120.0(3) . . . . ?
C17 C16 C22 C24 -59.5(4) . . . . ?
C17 C18 C25 C27 84.6(3) . . . . ?
C13 C18 C25 C27 -92.0(3) . . . . ?
C17 C18 C25 C26 -38.7(4) . . . . ?
C13 C18 C25 C26 144.7(3) . . . . ?
C10 C11 C28 C29 -101.5(3) . . . . ?
C12 C11 C28 C29 76.6(3) . . . . ?
C10 C11 C28 C33 77.6(3) . . . . ?
C12 C11 C28 C33 -104.3(3) . . . . ?
C33 C28 C29 C30 -0.5(4) . . . . ?
C11 C28 C29 C30 178.7(2) . . . . ?
C33 C28 C29 C34 -178.7(3) . . . . ?
C11 C28 C29 C34 0.4(4) . . . . ?
C28 C29 C30 C31 0.5(4) . . . . ?
C34 C29 C30 C31 178.8(3) . . . . ?
C29 C30 C31 C32 -0.3(4) . . . . ?
C29 C30 C31 C37 -178.6(2) . . . . ?
C30 C31 C32 C33 0.1(4) . . . . ?
C37 C31 C32 C33 178.4(2) . . . . ?
C31 C32 C33 C28 0.0(4) . . . . ?
C31 C32 C33 C40 179.1(2) . . . . ?
C29 C28 C33 C32 0.2(4) . . . . ?
C11 C28 C33 C32 -178.9(2) . . . . ?
C29 C28 C33 C40 -178.8(3) . . . . ?
C11 C28 C33 C40 2.1(4) . . . . ?
C28 C29 C34 C36 -118.0(3) . . . . ?
C30 C29 C34 C36 63.8(4) . . . . ?
C28 C29 C34 C35 117.5(3) . . . . ?
C30 C29 C34 C35 -60.7(4) . . . . ?
C30 C31 C37 C39 -11.8(4) . . . . ?
C32 C31 C37 C39 169.9(3) . . . . ?
C30 C31 C37 C38 113.5(3) . . . . ?
C32 C31 C37 C38 -64.7(3) . . . . ?
C32 C33 C40 C41 64.6(4) . . . . ?
C28 C33 C40 C41 -116.4(3) . . . . ?
C32 C33 C40 C42 -55.2(4) . . . . ?
C28 C33 C40 C42 123.8(3) . . . . ?
C5 C6 C43 C44 -140.0(2) . . . . ?
C1 C6 C43 C44 38.5(3) . . . . ?
C5 C6 C43 C48 33.9(3) . . . . ?
C1 C6 C43 C48 -147.6(2) . . . . ?
C48 C43 C44 C45 0.4(3) . . . . ?
C6 C43 C44 C45 174.4(2) . . . . ?
C43 C44 C45 C46 -1.2(4) . . . . ?
C43 C44 C45 C49 -179.3(2) . . . . ?
C44 C45 C46 C47 -0.1(4) . . . . ?
C49 C45 C46 C47 178.2(2) . . . . ?
C45 C46 C47 C48 2.0(4) . . . . ?
C45 C46 C47 C64 -173.6(2) . . . . ?
C46 C47 C48 C43 -2.9(4) . . . . ?
C64 C47 C48 C43 172.6(2) . . . . ?
C44 C43 C48 C47 1.7(4) . . . . ?
C6 C43 C48 C47 -172.5(2) . . . . ?
C46 C45 C49 C50 -93.0(3) . . . . ?
C44 C45 C49 C50 85.2(3) . . . . ?
C46 C45 C49 C54 83.3(3) . . . . ?
C44 C45 C49 C54 -98.6(3) . . . . ?
C54 C49 C50 C51 0.4(4) . . . . ?
C45 C49 C50 C51 176.6(2) . . . . ?
C54 C49 C50 C55 -177.7(3) . . . . ?
C45 C49 C50 C55 -1.5(4) . . . . ?
C49 C50 C51 C52 -0.6(4) . . . . ?
C55 C50 C51 C52 177.6(3) . . . . ?
C50 C51 C52 C53 0.5(4) . . . . ?
C50 C51 C52 C58 179.1(3) . . . . ?
C51 C52 C53 C54 -0.3(4) . . . . ?
C58 C52 C53 C54 -179.0(3) . . . . ?
C52 C53 C54 C49 0.2(4) . . . . ?
C52 C53 C54 C61 179.4(3) . . . . ?
C50 C49 C54 C53 -0.2(4) . . . . ?
C45 C49 C54 C53 -176.5(2) . . . . ?
C50 C49 C54 C61 -179.4(3) . . . . ?
C45 C49 C54 C61 4.4(4) . . . . ?
C49 C50 C55 C56 -125.2(3) . . . . ?
C51 C50 C55 C56 56.7(3) . . . . ?
C49 C50 C55 C57 111.7(3) . . . . ?
C51 C50 C55 C57 -66.4(4) . . . . ?
C51 C52 C58 C60 20.0(4) . . . . ?
C53 C52 C58 C60 -161.4(3) . . . . ?
C51 C52 C58 C59 -105.2(3) . . . . ?
C53 C52 C58 C59 73.3(3) . . . . ?
C53 C54 C61 C63D 37.9(9) . . . . ?
C49 C54 C61 C63D -142.9(8) . . . . ?
C53 C54 C61 C62 -56.9(7) . . . . ?
C49 C54 C61 C62 122.3(6) . . . . ?
C53 C54 C61 C63 64.0(6) . . . . ?
C49 C54 C61 C63 -116.8(6) . . . . ?
C53 C54 C61 C62D -86.2(6) . . . . ?
C49 C54 C61 C62D 93.0(6) . . . . ?
C48 C47 C64 C69 88.7(3) . . . . ?
C46 C47 C64 C69 -95.8(3) . . . . ?
C48 C47 C64 C65 -93.3(3) . . . . ?
C46 C47 C64 C65 82.1(3) . . . . ?
C69 C64 C65 C66 0.0(4) . . . . ?
C47 C64 C65 C66 -178.0(3) . . . . ?
C69 C64 C65 C70 -179.9(3) . . . . ?
C47 C64 C65 C70 2.2(4) . . . . ?
C64 C65 C66 C67 0.9(5) . . . . ?
C70 C65 C66 C67 -179.2(3) . . . . ?
C65 C66 C67 C68 -1.0(5) . . . . ?
C65 C66 C67 C73 178.8(3) . . . . ?
C66 C67 C68 C69 0.3(5) . . . . ?
C73 C67 C68 C69 -179.5(3) . . . . ?
C67 C68 C69 C64 0.5(5) . . . . ?
C67 C68 C69 C76 178.1(3) . . . . ?
C65 C64 C69 C68 -0.7(4) . . . . ?
C47 C64 C69 C68 177.2(3) . . . . ?
C65 C64 C69 C76 -178.2(3) . . . . ?
C47 C64 C69 C76 -0.3(4) . . . . ?
C66 C65 C70 C72 42.7(5) . . . . ?
C64 C65 C70 C72 -137.4(4) . . . . ?
C66 C65 C70 C71 -83.2(4) . . . . ?
C64 C65 C70 C71 96.7(4) . . . . ?
C68 C67 C73 C74 -110.6(6) . . . . ?
C66 C67 C73 C74 69.6(6) . . . . ?
C68 C67 C73 C75 118.9(6) . . . . ?
C66 C67 C73 C75 -60.9(7) . . . . ?
C68 C67 C73 C75A 72.5(11) . . . . ?
C66 C67 C73 C75A -107.3(11) . . . . ?
C68 C67 C73 C74A -169.0(8) . . . . ?
C66 C67 C73 C74A 11.2(9) . . . . ?
C68 C69 C76 C78 -81.1(4) . . . . ?
C64 C69 C76 C78 96.3(4) . . . . ?
C68 C69 C76 C77 43.9(4) . . . . ?
C64 C69 C76 C77 -138.7(3) . . . . ?
C1S C2S C3S C4S 166.9(16) . . . . ?
C2S C3S C4S C5S 144(2) . . . . ?
C3S C4S C5S C6S 34(3) . . . . ?
C1T C2T C3T C4T -62(6) . . . . ?
C2T C3T C4T C5T 166(3) . . . . ?
C3T C4T C5T C6T -159(4) . . . . ?
 
_refine_diff_density_max    0.842
_refine_diff_density_min   -0.380
_refine_diff_density_rms    0.049



