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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound-6-55mc44
_database_code_depnum_ccdc_archive 'CCDC 1446891'
_audit_update_record             
;
2016-01-12 deposited with the CCDC.
2017-01-27 downloaded from the CCDC.
;
_audit_creation_date             2015-09-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '3(C47 H73 Bi N3 O2 P Si2)'
_chemical_formula_sum            'C141 H219 Bi3 N9 O6 P3 Si6'
_chemical_formula_weight         3024.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.6927(4)
_cell_length_b                   18.2618(4)
_cell_length_c                   25.0124(5)
_cell_angle_alpha                87.6009(17)
_cell_angle_beta                 78.6468(18)
_cell_angle_gamma                66.154(2)
_cell_volume                     7240.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    36031
_cell_measurement_temperature    120.02(10)
_cell_measurement_theta_max      32.7300
_cell_measurement_theta_min      3.0230
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.774
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             3108
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.26
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            62744
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_min         2.645
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.02(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6501
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -38.00  -12.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.5680   57.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega  -37.00  -11.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.5680   19.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega   -9.00   22.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -       17.6305   77.0000    0.0000 31

#__ type_ start__ end____ width___ exp.time_
  4 omega  -11.00   89.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -       17.6305   77.0000 -150.0000 100

#__ type_ start__ end____ width___ exp.time_
  5 omega   -1.00   86.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -       17.6305   57.0000   90.0000 87

#__ type_ start__ end____ width___ exp.time_
  6 omega   62.00   87.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -       17.6305   37.0000  120.0000 25

#__ type_ start__ end____ width___ exp.time_
  7 omega  -54.00   37.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -       17.6305  -37.0000  -60.0000 91

#__ type_ start__ end____ width___ exp.time_
  8 omega -103.00  -78.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.5680  178.0000    0.0000 25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0444028000
_diffrn_orient_matrix_UB_12      -0.0126808000
_diffrn_orient_matrix_UB_13      -0.0066429000
_diffrn_orient_matrix_UB_21      -0.0043458000
_diffrn_orient_matrix_UB_22      0.0273166000
_diffrn_orient_matrix_UB_23      -0.0213587000
_diffrn_orient_matrix_UB_31      -0.0028791000
_diffrn_orient_matrix_UB_32      0.0299908000
_diffrn_orient_matrix_UB_33      0.0183765000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                22715
_reflns_number_total             26168
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         3.362
_refine_diff_density_min         -2.155
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1546
_refine_ls_number_reflns         26168
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0313
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0317P)²+10.5113P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0747
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C23(H23), C26(H26), C36(H36), C42(H42), C101(H101),
 C104(H104), C117(H117), C120(H120), C130(H130), C136(H136), C54(H54), C57(H57),
  C70(H70), C73(H73), C83(H83), C89(H89)
2.b Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,
 H41B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B),
 C47(H47A,H47B), C131(H13D,H13E), C132(H13F,H13G), C133(H13H,H13I), C134(H13J,
 H13K), C135(H13L,H13M), C137(H13N,H13O), C138(H13P,H13Q), C139(H13R,H13S),
 C140(H14D,H14E), C141(H14F,H14G), C84(H84A,H84B), C85(H85A,H85B), C86(H86A,
 H86B), C87(H87A,H87B), C88(H88A,H88B), C90(H90A,H90B), C91(H91A,H91B),
 C92(H92A,H92B), C93(H93A,H93B), C94(H94A,H94B)
2.c Me refined with riding coordinates:
 C13(H13A,H13B,H13C), C108(H10P,H10Q,H10R), C61(H61A,H61B,H61C)
2.d Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C8(H8), C19(H19), C20(H20), C21(H21), C30(H30), C31(H31),
 C32(H32), C33(H33), C34(H34), C97(H97), C98(H98), C99(H99), C113(H113),
 C114(H114), C115(H115), C124(H124), C125(H125), C126(H126), C127(H127),
 C128(H128), C50(H50), C51(H51), C52(H52), C67(H67), C68(H68), C69(H69),
 C77(H77), C78(H78), C79(H79), C80(H80), C81(H81)
2.e Idealised Me refined as rotating group:
 C1A(H1AA,H1AB,H1AC), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,
 H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C24(H24A,
 H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C),
 C102(H10A,H10B,H10C), C103(H10D,H10E,H10F), C105(H10G,H10H,H10I), C106(H10J,
 H10K,H10L), C107(H10M,H10N,H10O), C109(H10S,H10T,H10U), C110(H11D,H11E,H11F),
 C118(H11G,H11H,H11I), C119(H11J,H11K,H11L), C121(H12D,H12E,H12F), C122(H12G,
 H12H,H12I), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C58(H58A,H58B,H58C),
 C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C62(H62A,H62B,H62C), C63(H63A,H63B,
 H63C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C74(H74A,H74B,H74C), C75(H75A,
 H75B,H75C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Bi1 Bi 1.37852(2) 1.31879(2) 0.07451(2) 0.01529(4) Uani 1 1 d . . . . .
P1 P 1.27616(6) 1.48804(6) -0.06409(4) 0.0221(2) Uani 1 1 d . . . . .
Si1 Si 1.20418(6) 1.33494(6) 0.16495(4) 0.0177(2) Uani 1 1 d . . . . .
Si2 Si 1.31087(6) 1.16839(6) 0.11338(4) 0.0180(2) Uani 1 1 d . . . . .
O1 O 1.24216(16) 1.23674(15) 0.15855(10) 0.0200(6) Uani 1 1 d . . . . .
O2 O 1.28957(16) 1.41281(16) 0.03221(11) 0.0220(6) Uani 1 1 d . . . . .
N1 N 1.28770(18) 1.36239(18) 0.14955(12) 0.0168(7) Uani 1 1 d . . . . .
N2 N 1.34671(18) 1.21910(18) 0.06049(12) 0.0152(7) Uani 1 1 d . . . . .
N3 N 1.4004(2) 1.34742(19) -0.03285(13) 0.0212(7) Uani 1 1 d . . . . .
C1 C 1.3166(2) 1.3989(2) 0.18657(15) 0.0185(8) Uani 1 1 d . . . . .
C1A C 1.3772(4) 1.2306(3) 0.2771(2) 0.0522(14) Uani 1 1 d . . . . .
H1AA H 1.4073 1.2417 0.3025 0.078 Uiso 1 1 calc GR . . . .
H1AB H 1.3929 1.1727 0.2741 0.078 Uiso 1 1 calc GR . . . .
H1AC H 1.3163 1.2580 0.2906 0.078 Uiso 1 1 calc GR . . . .
C2 C 1.3707(2) 1.3512(2) 0.22089(15) 0.0207(9) Uani 1 1 d . . . . .
C4 C 1.3997(3) 1.3884(3) 0.25476(16) 0.0253(9) Uani 1 1 d . . . . .
H4 H 1.4357 1.3568 0.2781 0.030 Uiso 1 1 calc R . . . .
C5 C 1.3247(3) 1.5162(3) 0.22132(17) 0.0285(10) Uani 1 1 d . . . . .
H5 H 1.3102 1.5723 0.2213 0.034 Uiso 1 1 calc R . . . .
C6 C 1.2927(2) 1.4824(2) 0.18743(16) 0.0235(9) Uani 1 1 d . . . . .
C7 C 1.4007(3) 1.2607(3) 0.22084(17) 0.0265(9) Uani 1 1 d . . . . .
H7 H 1.3722 1.2451 0.1953 0.032 Uiso 1 1 calc R . . . .
C8 C 1.3775(3) 1.4691(3) 0.25513(17) 0.0286(10) Uani 1 1 d . . . . .
H8 H 1.3981 1.4931 0.2785 0.034 Uiso 1 1 calc R . . . .
C9 C 1.4958(3) 1.2194(3) 0.1994(2) 0.0392(12) Uani 1 1 d . . . . .
H9A H 1.5090 1.2328 0.1613 0.059 Uiso 1 1 calc GR . . . .
H9B H 1.5140 1.1612 0.2016 0.059 Uiso 1 1 calc GR . . . .
H9C H 1.5252 1.2377 0.2215 0.059 Uiso 1 1 calc GR . . . .
C10 C 1.2337(3) 1.5377(2) 0.15203(19) 0.0304(10) Uani 1 1 d . . . . .
H10 H 1.2210 1.5037 0.1278 0.036 Uiso 1 1 calc R . . . .
C11 C 1.1503(3) 1.5929(3) 0.1883(2) 0.0544(15) Uani 1 1 d . . . . .
H11A H 1.1258 1.5603 0.2115 0.082 Uiso 1 1 calc GR . . . .
H11B H 1.1111 1.6251 0.1652 0.082 Uiso 1 1 calc GR . . . .
H11C H 1.1610 1.6284 0.2112 0.082 Uiso 1 1 calc GR . . . .
C12 C 1.2732(3) 1.5869(3) 0.1163(2) 0.0483(13) Uani 1 1 d . . . . .
H12A H 1.2894 1.6181 0.1392 0.073 Uiso 1 1 calc GR . . . .
H12B H 1.2324 1.6233 0.0956 0.073 Uiso 1 1 calc GR . . . .
H12C H 1.3233 1.5511 0.0909 0.073 Uiso 1 1 calc GR . . . .
C13 C 1.1481(3) 1.3657(3) 0.23602(16) 0.0273(10) Uani 1 1 d . . . . .
H13A H 1.1250 1.4242 0.2405 0.041 Uiso 1 1 calc R . . . .
H13B H 1.1020 1.3477 0.2445 0.041 Uiso 1 1 calc R . . . .
H13C H 1.1874 1.3416 0.2608 0.041 Uiso 1 1 calc R . . . .
C14 C 1.1328(2) 1.3771(3) 0.11560(17) 0.0270(10) Uani 1 1 d . . . . .
H14A H 1.1647 1.3589 0.0784 0.041 Uiso 1 1 calc GR . . . .
H14B H 1.1093 1.4358 0.1187 0.041 Uiso 1 1 calc GR . . . .
H14C H 1.0869 1.3589 0.1237 0.041 Uiso 1 1 calc GR . . . .
C15 C 1.3952(3) 1.0965(2) 0.14676(17) 0.0279(10) Uani 1 1 d . . . . .
H15A H 1.4298 1.1229 0.1558 0.042 Uiso 1 1 calc GR . . . .
H15B H 1.4307 1.0501 0.1218 0.042 Uiso 1 1 calc GR . . . .
H15C H 1.3696 1.0786 0.1802 0.042 Uiso 1 1 calc GR . . . .
C16 C 1.2590(3) 1.1082(2) 0.09099(17) 0.0267(10) Uani 1 1 d . . . . .
H16A H 1.2475 1.0755 0.1209 0.040 Uiso 1 1 calc GR . . . .
H16B H 1.2962 1.0732 0.0595 0.040 Uiso 1 1 calc GR . . . .
H16C H 1.2059 1.1441 0.0807 0.040 Uiso 1 1 calc GR . . . .
C17 C 1.3891(2) 1.1814(2) 0.00689(15) 0.0153(8) Uani 1 1 d . . . . .
C18 C 1.3407(2) 1.1847(2) -0.03248(15) 0.0181(8) Uani 1 1 d . . . . .
C19 C 1.3820(3) 1.1547(2) -0.08509(16) 0.0245(9) Uani 1 1 d . . . . .
H19 H 1.3496 1.1570 -0.1117 0.029 Uiso 1 1 calc R . . . .
C20 C 1.4689(3) 1.1216(2) -0.09999(16) 0.0270(10) Uani 1 1 d . . . . .
H20 H 1.4959 1.1029 -0.1365 0.032 Uiso 1 1 calc R . . . .
C21 C 1.5155(2) 1.1162(2) -0.06084(16) 0.0239(9) Uani 1 1 d . . . . .
H21 H 1.5753 1.0926 -0.0708 0.029 Uiso 1 1 calc R . . . .
C22 C 1.4781(2) 1.1443(2) -0.00728(15) 0.0184(8) Uani 1 1 d . . . . .
C23 C 1.2446(2) 1.2213(2) -0.01944(17) 0.0220(9) Uani 1 1 d . . . . .
H23 H 1.2261 1.2318 0.0210 0.026 Uiso 1 1 calc R . . . .
C24 C 1.2083(3) 1.3014(2) -0.04665(18) 0.0290(10) Uani 1 1 d . . . . .
H24A H 1.2272 1.3394 -0.0331 0.043 Uiso 1 1 calc GR . . . .
H24B H 1.1466 1.3228 -0.0380 0.043 Uiso 1 1 calc GR . . . .
H24C H 1.2278 1.2932 -0.0863 0.043 Uiso 1 1 calc GR . . . .
C25 C 1.2094(3) 1.1633(3) -0.03608(18) 0.0293(10) Uani 1 1 d . . . . .
H25A H 1.2209 1.1570 -0.0760 0.044 Uiso 1 1 calc GR . . . .
H25B H 1.1484 1.1848 -0.0223 0.044 Uiso 1 1 calc GR . . . .
H25C H 1.2363 1.1111 -0.0206 0.044 Uiso 1 1 calc GR . . . .
C26 C 1.5345(2) 1.1332(2) 0.03405(17) 0.0223(9) Uani 1 1 d . . . . .
H26 H 1.4974 1.1541 0.0705 0.027 Uiso 1 1 calc R . . . .
C27 C 1.5887(3) 1.0440(3) 0.03832(19) 0.0326(11) Uani 1 1 d . . . . .
H27A H 1.5530 1.0139 0.0426 0.049 Uiso 1 1 calc GR . . . .
H27B H 1.6157 1.0366 0.0700 0.049 Uiso 1 1 calc GR . . . .
H27C H 1.6321 1.0244 0.0051 0.049 Uiso 1 1 calc GR . . . .
C28 C 1.5905(3) 1.1792(3) 0.01975(19) 0.0335(11) Uani 1 1 d . . . . .
H28A H 1.6277 1.1594 -0.0158 0.050 Uiso 1 1 calc GR . . . .
H28B H 1.6246 1.1715 0.0477 0.050 Uiso 1 1 calc GR . . . .
H28C H 1.5552 1.2364 0.0182 0.050 Uiso 1 1 calc GR . . . .
C29 C 1.4478(3) 1.3287(2) -0.08669(16) 0.0232(9) Uani 1 1 d . . . . .
C30 C 1.4139(3) 1.3182(2) -0.12997(17) 0.0272(10) Uani 1 1 d . . . . .
H30 H 1.3571 1.3239 -0.1237 0.033 Uiso 1 1 calc R . . . .
C31 C 1.4627(3) 1.2994(3) -0.18208(18) 0.0335(11) Uani 1 1 d . . . . .
H31 H 1.4388 1.2929 -0.2114 0.040 Uiso 1 1 calc R . . . .
C32 C 1.5453(3) 1.2901(3) -0.19181(18) 0.0362(11) Uani 1 1 d . . . . .
H32 H 1.5783 1.2776 -0.2277 0.043 Uiso 1 1 calc R . . . .
C33 C 1.5803(3) 1.2991(3) -0.14892(19) 0.0343(11) Uani 1 1 d . . . . .
H33 H 1.6375 1.2921 -0.1554 0.041 Uiso 1 1 calc R . . . .
C34 C 1.5317(3) 1.3182(2) -0.09642(17) 0.0277(10) Uani 1 1 d . . . . .
H34 H 1.5561 1.3240 -0.0671 0.033 Uiso 1 1 calc R . . . .
C35 C 1.3290(2) 1.4083(2) -0.01872(15) 0.0185(8) Uani 1 1 d . . . . .
C36 C 1.3634(2) 1.5209(2) -0.08700(15) 0.0205(8) Uani 1 1 d . . . . .
H36 H 1.4132 1.4706 -0.1016 0.025 Uiso 1 1 calc R . . . .
C37 C 1.3919(3) 1.5543(3) -0.04365(17) 0.0270(9) Uani 1 1 d . . . . .
H37A H 1.4029 1.5168 -0.0136 0.032 Uiso 1 1 calc R . . . .
H37B H 1.3468 1.6062 -0.0283 0.032 Uiso 1 1 calc R . . . .
C38 C 1.4719(3) 1.5661(3) -0.06873(18) 0.0355(11) Uani 1 1 d . . . . .
H38A H 1.4868 1.5924 -0.0411 0.043 Uiso 1 1 calc R . . . .
H38B H 1.5188 1.5131 -0.0792 0.043 Uiso 1 1 calc R . . . .
C39 C 1.4613(3) 1.6165(3) -0.11853(19) 0.0373(11) Uani 1 1 d . . . . .
H39A H 1.5159 1.6189 -0.1351 0.045 Uiso 1 1 calc R . . . .
H39B H 1.4200 1.6719 -0.1072 0.045 Uiso 1 1 calc R . . . .
C40 C 1.4315(3) 1.5830(3) -0.16073(17) 0.0307(10) Uani 1 1 d . . . . .
H40A H 1.4756 1.5300 -0.1751 0.037 Uiso 1 1 calc R . . . .
H40B H 1.4223 1.6192 -0.1916 0.037 Uiso 1 1 calc R . . . .
C41 C 1.3498(2) 1.5739(3) -0.13615(16) 0.0256(9) Uani 1 1 d . . . . .
H41A H 1.3331 1.5494 -0.1638 0.031 Uiso 1 1 calc R . . . .
H41B H 1.3041 1.6272 -0.1246 0.031 Uiso 1 1 calc R . . . .
C42 C 1.1957(3) 1.5642(3) -0.01311(18) 0.0283(10) Uani 1 1 d . . . . .
H42 H 1.2196 1.5633 0.0201 0.034 Uiso 1 1 calc R . . . .
C43 C 1.1671(3) 1.6490(3) -0.03499(18) 0.0323(10) Uani 1 1 d . . . . .
H43A H 1.2157 1.6643 -0.0438 0.039 Uiso 1 1 calc R . . . .
H43B H 1.1461 1.6497 -0.0690 0.039 Uiso 1 1 calc R . . . .
C44 C 1.0974(3) 1.7095(3) 0.0071(2) 0.0489(14) Uani 1 1 d . . . . .
H44A H 1.0787 1.7634 -0.0082 0.059 Uiso 1 1 calc R . . . .
H44B H 1.1198 1.7118 0.0400 0.059 Uiso 1 1 calc R . . . .
C45 C 1.0223(3) 1.6863(4) 0.0231(2) 0.0633(18) Uani 1 1 d . . . . .
H45A H 0.9961 1.6898 -0.0089 0.076 Uiso 1 1 calc R . . . .
H45B H 0.9797 1.7245 0.0520 0.076 Uiso 1 1 calc R . . . .
C46 C 1.0495(3) 1.6013(4) 0.0438(2) 0.0624(18) Uani 1 1 d . . . . .
H46A H 1.0691 1.5996 0.0785 0.075 Uiso 1 1 calc R . . . .
H46B H 1.0005 1.5865 0.0512 0.075 Uiso 1 1 calc R . . . .
C47 C 1.1196(3) 1.5415(3) 0.0026(2) 0.0450(13) Uani 1 1 d . . . . .
H47A H 1.0979 1.5390 -0.0306 0.054 Uiso 1 1 calc R . . . .
H47B H 1.1379 1.4877 0.0180 0.054 Uiso 1 1 calc R . . . .
Bi3 Bi 0.76341(2) 0.60957(2) 0.42661(2) 0.01893(4) Uani 1 1 d . . . . .
P3 P 0.66475(7) 0.76065(7) 0.28005(5) 0.0278(2) Uani 1 1 d . . . . .
Si5 Si 0.67879(7) 0.47824(7) 0.47999(5) 0.0243(3) Uani 1 1 d . . . . .
Si6 Si 0.59126(7) 0.64756(7) 0.53053(4) 0.0208(2) Uani 1 1 d . . . . .
O5 O 0.61120(17) 0.55285(17) 0.52112(11) 0.0259(6) Uani 1 1 d . . . . .
O6 O 0.67744(19) 0.70858(17) 0.38459(11) 0.0295(7) Uani 1 1 d . . . . .
N7 N 0.7138(2) 0.5201(2) 0.42153(13) 0.0219(7) Uani 1 1 d . . . . .
N8 N 0.68296(19) 0.66012(19) 0.50484(12) 0.0169(7) Uani 1 1 d . . . . .
N9 N 0.7780(2) 0.6243(2) 0.32086(14) 0.0304(9) Uani 1 1 d . . . . .
C95 C 0.7379(3) 0.4787(3) 0.36920(17) 0.0277(10) Uani 1 1 d . . . . .
C96 C 0.6759(3) 0.4887(3) 0.33838(18) 0.0348(11) Uani 1 1 d . . . . .
C97 C 0.7019(4) 0.4520(3) 0.2866(2) 0.0442(13) Uani 1 1 d . . . . .
H97 H 0.6606 0.4580 0.2656 0.053 Uiso 1 1 calc R . . . .
C98 C 0.7857(4) 0.4070(3) 0.2646(2) 0.0467(14) Uani 1 1 d . . . . .
H98 H 0.8019 0.3846 0.2284 0.056 Uiso 1 1 calc R . . . .
C99 C 0.8451(3) 0.3951(3) 0.29562(19) 0.0407(12) Uani 1 1 d . . . . .
H99 H 0.9027 0.3639 0.2807 0.049 Uiso 1 1 calc R . . . .
C100 C 0.8228(3) 0.4276(3) 0.34840(18) 0.0318(10) Uani 1 1 d . . . . .
C101 C 0.5819(3) 0.5392(3) 0.3595(2) 0.0384(12) Uani 1 1 d . . . . .
H101 H 0.5738 0.5503 0.3996 0.046 Uiso 1 1 calc R . . . .
C102 C 0.5518(3) 0.6188(3) 0.3328(2) 0.0496(14) Uani 1 1 d . . . . .
H10A H 0.5847 0.6485 0.3394 0.074 Uiso 1 1 calc GR . . . .
H10B H 0.4920 0.6498 0.3482 0.074 Uiso 1 1 calc GR . . . .
H10C H 0.5591 0.6098 0.2934 0.074 Uiso 1 1 calc GR . . . .
C103 C 0.5275(4) 0.4943(4) 0.3519(2) 0.0543(15) Uani 1 1 d . . . . .
H10D H 0.5299 0.4874 0.3129 0.081 Uiso 1 1 calc GR . . . .
H10E H 0.4690 0.5253 0.3701 0.081 Uiso 1 1 calc GR . . . .
H10F H 0.5489 0.4417 0.3679 0.081 Uiso 1 1 calc GR . . . .
C104 C 0.8923(3) 0.4039(3) 0.38207(19) 0.0394(12) Uani 1 1 d . . . . .
H104 H 0.8653 0.4286 0.4197 0.047 Uiso 1 1 calc R . . . .
C105 C 0.9324(4) 0.3129(3) 0.3871(2) 0.0529(15) Uani 1 1 d . . . . .
H10G H 0.8888 0.2942 0.4038 0.079 Uiso 1 1 calc GR . . . .
H10H H 0.9750 0.2992 0.4099 0.079 Uiso 1 1 calc GR . . . .
H10I H 0.9592 0.2869 0.3507 0.079 Uiso 1 1 calc GR . . . .
C106 C 0.9596(3) 0.4354(4) 0.3589(2) 0.0511(15) Uani 1 1 d . . . . .
H10J H 0.9895 0.4098 0.3228 0.077 Uiso 1 1 calc GR . . . .
H10K H 0.9998 0.4230 0.3834 0.077 Uiso 1 1 calc GR . . . .
H10L H 0.9327 0.4936 0.3557 0.077 Uiso 1 1 calc GR . . . .
C107 C 0.7642(3) 0.4147(3) 0.51582(19) 0.0365(11) Uani 1 1 d . . . . .
H10M H 0.8000 0.4428 0.5193 0.055 Uiso 1 1 calc GR . . . .
H10N H 0.7983 0.3640 0.4948 0.055 Uiso 1 1 calc GR . . . .
H10O H 0.7393 0.4037 0.5522 0.055 Uiso 1 1 calc GR . . . .
C108 C 0.6268(3) 0.4134(3) 0.4657(2) 0.0376(11) Uani 1 1 d . . . . .
H10P H 0.6671 0.3685 0.4410 0.056 Uiso 1 1 calc R . . . .
H10Q H 0.6069 0.3928 0.5000 0.056 Uiso 1 1 calc R . . . .
H10R H 0.5787 0.4446 0.4486 0.056 Uiso 1 1 calc R . . . .
C109 C 0.5618(3) 0.6713(3) 0.60463(17) 0.0320(10) Uani 1 1 d . . . . .
H10S H 0.6062 0.6339 0.6225 0.048 Uiso 1 1 calc GR . . . .
H10T H 0.5086 0.6662 0.6193 0.048 Uiso 1 1 calc GR . . . .
H10U H 0.5551 0.7262 0.6115 0.048 Uiso 1 1 calc GR . . . .
C110 C 0.5038(3) 0.7072(3) 0.49506(19) 0.0342(11) Uani 1 1 d . . . . .
H11D H 0.4868 0.7644 0.5029 0.051 Uiso 1 1 calc GR . . . .
H11E H 0.4558 0.6928 0.5080 0.051 Uiso 1 1 calc GR . . . .
H11F H 0.5230 0.6956 0.4556 0.051 Uiso 1 1 calc GR . . . .
C111 C 0.7145(2) 0.7055(2) 0.53298(14) 0.0174(8) Uani 1 1 d . . . . .
C112 C 0.7735(2) 0.6666(2) 0.56667(15) 0.0207(9) Uani 1 1 d . . . . .
C113 C 0.8051(3) 0.7112(3) 0.59203(16) 0.0252(9) Uani 1 1 d . . . . .
H113 H 0.8447 0.6852 0.6147 0.030 Uiso 1 1 calc R . . . .
C114 C 0.7801(3) 0.7925(3) 0.58506(17) 0.0282(10) Uani 1 1 d . . . . .
H114 H 0.8033 0.8218 0.6021 0.034 Uiso 1 1 calc R . . . .
C115 C 0.7213(3) 0.8308(3) 0.55307(16) 0.0271(10) Uani 1 1 d . . . . .
H115 H 0.7035 0.8869 0.5489 0.033 Uiso 1 1 calc R . . . .
C116 C 0.6874(2) 0.7890(2) 0.52669(15) 0.0213(9) Uani 1 1 d . . . . .
C117 C 0.8043(2) 0.5771(2) 0.57501(16) 0.0219(9) Uani 1 1 d . . . . .
H117 H 0.7649 0.5580 0.5624 0.026 Uiso 1 1 calc R . . . .
C118 C 0.8925(3) 0.5325(3) 0.53969(17) 0.0295(10) Uani 1 1 d . . . . .
H11G H 0.8900 0.5421 0.5011 0.044 Uiso 1 1 calc GR . . . .
H11H H 0.9117 0.4749 0.5455 0.044 Uiso 1 1 calc GR . . . .
H11I H 0.9320 0.5520 0.5500 0.044 Uiso 1 1 calc GR . . . .
C119 C 0.8061(3) 0.5551(3) 0.63454(17) 0.0327(10) Uani 1 1 d . . . . .
H11J H 0.8511 0.5650 0.6462 0.049 Uiso 1 1 calc GR . . . .
H11K H 0.8167 0.4983 0.6381 0.049 Uiso 1 1 calc GR . . . .
H11L H 0.7518 0.5879 0.6576 0.049 Uiso 1 1 calc GR . . . .
C120 C 0.6205(2) 0.8358(2) 0.49415(16) 0.0228(9) Uani 1 1 d . . . . .
H120 H 0.6086 0.7963 0.4745 0.027 Uiso 1 1 calc R . . . .
C121 C 0.6490(3) 0.8859(3) 0.45184(17) 0.0298(10) Uani 1 1 d . . . . .
H12D H 0.6620 0.9247 0.4700 0.045 Uiso 1 1 calc GR . . . .
H12E H 0.6040 0.9145 0.4317 0.045 Uiso 1 1 calc GR . . . .
H12F H 0.6996 0.8509 0.4264 0.045 Uiso 1 1 calc GR . . . .
C122 C 0.5385(3) 0.8888(3) 0.53231(18) 0.0322(10) Uani 1 1 d . . . . .
H12G H 0.5205 0.8556 0.5593 0.048 Uiso 1 1 calc GR . . . .
H12H H 0.4946 0.9151 0.5109 0.048 Uiso 1 1 calc GR . . . .
H12I H 0.5479 0.9295 0.5511 0.048 Uiso 1 1 calc GR . . . .
C123 C 0.8207(3) 0.5935(3) 0.26666(17) 0.0301(10) Uani 1 1 d . . . . .
C124 C 0.7783(3) 0.5806(3) 0.22905(18) 0.0332(11) Uani 1 1 d . . . . .
H124 H 0.7198 0.5925 0.2390 0.040 Uiso 1 1 calc R . . . .
C125 C 0.8225(3) 0.5502(3) 0.17686(19) 0.0400(12) Uani 1 1 d . . . . .
H125 H 0.7937 0.5425 0.1508 0.048 Uiso 1 1 calc R . . . .
C126 C 0.9079(3) 0.5312(3) 0.1626(2) 0.0440(13) Uani 1 1 d . . . . .
H126 H 0.9378 0.5101 0.1270 0.053 Uiso 1 1 calc R . . . .
C127 C 0.9499(3) 0.5429(3) 0.2005(2) 0.0440(13) Uani 1 1 d . . . . .
H127 H 1.0087 0.5297 0.1908 0.053 Uiso 1 1 calc R . . . .
C128 C 0.9064(3) 0.5738(3) 0.25227(18) 0.0352(11) Uani 1 1 d . . . . .
H128 H 0.9355 0.5815 0.2782 0.042 Uiso 1 1 calc R . . . .
C129 C 0.7140(3) 0.6925(3) 0.33249(16) 0.0269(10) Uani 1 1 d . . . . .
C130 C 0.7477(3) 0.7995(3) 0.25233(17) 0.0303(10) Uani 1 1 d . . . . .
H130 H 0.7166 0.8583 0.2484 0.036 Uiso 1 1 calc R . . . .
C131 C 0.7938(3) 0.7645(3) 0.19451(17) 0.0344(11) Uani 1 1 d . . . . .
H13D H 0.8227 0.7055 0.1957 0.041 Uiso 1 1 calc R . . . .
H13E H 0.7520 0.7764 0.1707 0.041 Uiso 1 1 calc R . . . .
C132 C 0.8578(3) 0.7981(3) 0.17026(19) 0.0388(12) Uani 1 1 d . . . . .
H13F H 0.8891 0.7707 0.1344 0.047 Uiso 1 1 calc R . . . .
H13G H 0.8282 0.8558 0.1643 0.047 Uiso 1 1 calc R . . . .
C133 C 0.9191(3) 0.7875(3) 0.20676(19) 0.0370(11) Uani 1 1 d . . . . .
H13H H 0.9590 0.8113 0.1902 0.044 Uiso 1 1 calc R . . . .
H13I H 0.9518 0.7296 0.2107 0.044 Uiso 1 1 calc R . . . .
C134 C 0.8729(3) 0.8274(3) 0.26261(19) 0.0383(12) Uani 1 1 d . . . . .
H13J H 0.8429 0.8858 0.2590 0.046 Uiso 1 1 calc R . . . .
H13K H 0.9140 0.8189 0.2865 0.046 Uiso 1 1 calc R . . . .
C135 C 0.8092(3) 0.7921(3) 0.28849(18) 0.0307(10) Uani 1 1 d . . . . .
H13L H 0.8400 0.7348 0.2953 0.037 Uiso 1 1 calc R . . . .
H13M H 0.7777 0.8204 0.3241 0.037 Uiso 1 1 calc R . . . .
C136 C 0.5771(3) 0.8495(2) 0.31895(16) 0.0251(9) Uani 1 1 d . . . . .
H136 H 0.6023 0.8786 0.3378 0.030 Uiso 1 1 calc R . . . .
C137 C 0.5143(3) 0.8319(3) 0.3607(2) 0.0398(12) Uani 1 1 d . . . . .
H13N H 0.5428 0.8006 0.3896 0.048 Uiso 1 1 calc R . . . .
H13O H 0.4928 0.7986 0.3433 0.048 Uiso 1 1 calc R . . . .
C138 C 0.4404(3) 0.9074(3) 0.38661(19) 0.0436(13) Uani 1 1 d . . . . .
H13P H 0.3988 0.8922 0.4117 0.052 Uiso 1 1 calc R . . . .
H13Q H 0.4606 0.9371 0.4084 0.052 Uiso 1 1 calc R . . . .
C139 C 0.3981(3) 0.9610(3) 0.34452(19) 0.0384(12) Uani 1 1 d . . . . .
H13R H 0.3695 0.9347 0.3269 0.046 Uiso 1 1 calc R . . . .
H13S H 0.3545 1.0118 0.3627 0.046 Uiso 1 1 calc R . . . .
C140 C 0.4588(3) 0.9790(3) 0.3022(2) 0.0434(13) Uani 1 1 d . . . . .
H14D H 0.4797 1.0137 0.3186 0.052 Uiso 1 1 calc R . . . .
H14E H 0.4295 1.0089 0.2731 0.052 Uiso 1 1 calc R . . . .
C141 C 0.5333(3) 0.9035(3) 0.27689(17) 0.0285(10) Uani 1 1 d . . . . .
H14F H 0.5134 0.8733 0.2552 0.034 Uiso 1 1 calc R . . . .
H14G H 0.5745 0.9190 0.2517 0.034 Uiso 1 1 calc R . . . .
Bi2 Bi 0.95994(2) 0.98883(2) 0.23566(2) 0.01529(4) Uani 1 1 d . . . . .
P2 P 0.99432(6) 0.92881(6) 0.41599(4) 0.0175(2) Uani 1 1 d . . . . .
Si3 Si 0.82016(7) 1.18345(7) 0.24304(5) 0.0231(2) Uani 1 1 d . . . . .
Si4 Si 0.99632(7) 1.14990(7) 0.17813(5) 0.0246(3) Uani 1 1 d . . . . .
O3 O 0.89506(18) 1.19647(18) 0.19955(14) 0.0369(8) Uani 1 1 d . . . . .
O4 O 0.93569(16) 1.00269(16) 0.32565(10) 0.0208(6) Uani 1 1 d . . . . .
N4 N 0.83790(18) 1.08512(19) 0.23559(12) 0.0176(7) Uani 1 1 d . . . . .
N5 N 1.03116(19) 1.06246(19) 0.21392(12) 0.0178(7) Uani 1 1 d . . . . .
N6 N 1.0593(2) 0.8994(2) 0.30280(13) 0.0213(7) Uani 1 1 d . . . . .
C48 C 0.7794(2) 1.0579(2) 0.21986(16) 0.0189(8) Uani 1 1 d . . . . .
C49 C 0.7133(2) 1.0531(2) 0.25965(16) 0.0234(9) Uani 1 1 d . . . . .
C50 C 0.6557(3) 1.0299(3) 0.24284(18) 0.0307(10) Uani 1 1 d . . . . .
H50 H 0.6101 1.0276 0.2692 0.037 Uiso 1 1 calc R . . . .
C51 C 0.6629(3) 1.0100(3) 0.18895(19) 0.0320(10) Uani 1 1 d . . . . .
H51 H 0.6231 0.9937 0.1785 0.038 Uiso 1 1 calc R . . . .
C52 C 0.7280(3) 1.0138(3) 0.15055(17) 0.0290(10) Uani 1 1 d . . . . .
H52 H 0.7326 1.0005 0.1134 0.035 Uiso 1 1 calc R . . . .
C53 C 0.7873(2) 1.0369(2) 0.16477(16) 0.0236(9) Uani 1 1 d . . . . .
C54 C 0.7022(3) 1.0749(3) 0.31960(17) 0.0273(10) Uani 1 1 d . . . . .
H54 H 0.7505 1.0882 0.3233 0.033 Uiso 1 1 calc R . . . .
C55 C 0.6218(3) 1.1483(3) 0.3395(2) 0.0555(16) Uani 1 1 d . . . . .
H55A H 0.6208 1.1930 0.3161 0.083 Uiso 1 1 calc GR . . . .
H55B H 0.6197 1.1629 0.3771 0.083 Uiso 1 1 calc GR . . . .
H55C H 0.5730 1.1365 0.3380 0.083 Uiso 1 1 calc GR . . . .
C56 C 0.7053(3) 1.0058(3) 0.35594(19) 0.0418(12) Uani 1 1 d . . . . .
H56A H 0.6599 0.9898 0.3523 0.063 Uiso 1 1 calc GR . . . .
H56B H 0.6982 1.0225 0.3940 0.063 Uiso 1 1 calc GR . . . .
H56C H 0.7598 0.9604 0.3451 0.063 Uiso 1 1 calc GR . . . .
C57 C 0.8556(3) 1.0439(3) 0.11946(16) 0.0309(10) Uani 1 1 d . . . . .
H57 H 0.8934 1.0589 0.1374 0.037 Uiso 1 1 calc R . . . .
C58 C 0.9100(3) 0.9649(3) 0.0876(2) 0.0479(14) Uani 1 1 d . . . . .
H58A H 0.9334 0.9232 0.1130 0.072 Uiso 1 1 calc GR . . . .
H58B H 0.9561 0.9709 0.0615 0.072 Uiso 1 1 calc GR . . . .
H58C H 0.8756 0.9496 0.0679 0.072 Uiso 1 1 calc GR . . . .
C59 C 0.8177(4) 1.1112(4) 0.0815(2) 0.0525(15) Uani 1 1 d . . . . .
H59A H 0.7813 1.0979 0.0624 0.079 Uiso 1 1 calc GR . . . .
H59B H 0.8632 1.1172 0.0547 0.079 Uiso 1 1 calc GR . . . .
H59C H 0.7845 1.1615 0.1030 0.079 Uiso 1 1 calc GR . . . .
C60 C 0.8271(4) 1.2065(3) 0.3125(2) 0.0486(14) Uani 1 1 d . . . . .
H60A H 0.7846 1.1955 0.3392 0.073 Uiso 1 1 calc GR . . . .
H60B H 0.8169 1.2631 0.3160 0.073 Uiso 1 1 calc GR . . . .
H60C H 0.8834 1.1730 0.3193 0.073 Uiso 1 1 calc GR . . . .
C61 C 0.7186(3) 1.2493(3) 0.22473(19) 0.0327(10) Uani 1 1 d . . . . .
H61A H 0.6724 1.2426 0.2503 0.049 Uiso 1 1 calc R . . . .
H61B H 0.7116 1.3052 0.2266 0.049 Uiso 1 1 calc R . . . .
H61C H 0.7180 1.2349 0.1876 0.049 Uiso 1 1 calc R . . . .
C62 C 1.0186(3) 1.1302(4) 0.10284(19) 0.0457(13) Uani 1 1 d . . . . .
H62A H 1.0796 1.1081 0.0890 0.068 Uiso 1 1 calc GR . . . .
H62B H 0.9917 1.1804 0.0851 0.068 Uiso 1 1 calc GR . . . .
H62C H 0.9962 1.0916 0.0949 0.068 Uiso 1 1 calc GR . . . .
C63 C 1.0425(3) 1.2218(3) 0.18815(18) 0.0312(10) Uani 1 1 d . . . . .
H63A H 1.0255 1.2410 0.2264 0.047 Uiso 1 1 calc GR . . . .
H63B H 1.0224 1.2673 0.1648 0.047 Uiso 1 1 calc GR . . . .
H63C H 1.1041 1.1951 0.1785 0.047 Uiso 1 1 calc GR . . . .
C64 C 1.1611(2) 1.0410(2) 0.24761(15) 0.0195(8) Uani 1 1 d . . . . .
C65 C 1.1206(2) 1.0183(2) 0.21128(15) 0.0181(8) Uani 1 1 d . . . . .
C66 C 1.1698(3) 0.9537(2) 0.17300(16) 0.0235(9) Uani 1 1 d . . . . .
C67 C 1.2553(3) 0.9129(3) 0.17245(18) 0.0306(10) Uani 1 1 d . . . . .
H67 H 1.2880 0.8690 0.1471 0.037 Uiso 1 1 calc R . . . .
C68 C 1.2937(3) 0.9347(3) 0.20800(19) 0.0332(11) Uani 1 1 d . . . . .
H68 H 1.3523 0.9061 0.2071 0.040 Uiso 1 1 calc R . . . .
C69 C 1.2467(3) 0.9982(3) 0.24474(17) 0.0285(10) Uani 1 1 d . . . . .
H69 H 1.2738 1.0131 0.2689 0.034 Uiso 1 1 calc R . . . .
C70 C 1.1331(3) 0.9241(3) 0.13265(17) 0.0332(11) Uani 1 1 d . . . . .
H70 H 1.0726 0.9616 0.1359 0.040 Uiso 1 1 calc R . . . .
C71 C 1.1364(3) 0.8405(3) 0.1459(2) 0.0492(15) Uani 1 1 d . . . . .
H71A H 1.1953 0.8018 0.1405 0.074 Uiso 1 1 calc GR . . . .
H71B H 1.1072 0.8253 0.1218 0.074 Uiso 1 1 calc GR . . . .
H71C H 1.1087 0.8408 0.1840 0.074 Uiso 1 1 calc GR . . . .
C72 C 1.1780(4) 0.9235(4) 0.0732(2) 0.0626(19) Uani 1 1 d . . . . .
H72A H 1.1769 0.9769 0.0651 0.094 Uiso 1 1 calc GR . . . .
H72B H 1.1492 0.9091 0.0485 0.094 Uiso 1 1 calc GR . . . .
H72C H 1.2367 0.8843 0.0682 0.094 Uiso 1 1 calc GR . . . .
C73 C 1.1137(3) 1.1092(3) 0.29069(16) 0.0235(9) Uani 1 1 d . . . . .
H73 H 1.0563 1.1405 0.2827 0.028 Uiso 1 1 calc R . . . .
C74 C 1.1032(3) 1.0776(3) 0.34808(16) 0.0294(10) Uani 1 1 d . . . . .
H74A H 1.0737 1.0420 0.3493 0.044 Uiso 1 1 calc GR . . . .
H74B H 1.0704 1.1226 0.3745 0.044 Uiso 1 1 calc GR . . . .
H74C H 1.1588 1.0477 0.3571 0.044 Uiso 1 1 calc GR . . . .
C75 C 1.1583(3) 1.1661(3) 0.28879(17) 0.0313(10) Uani 1 1 d . . . . .
H75A H 1.2114 1.1388 0.3016 0.047 Uiso 1 1 calc GR . . . .
H75B H 1.1220 1.2138 0.3123 0.047 Uiso 1 1 calc GR . . . .
H75C H 1.1700 1.1820 0.2512 0.047 Uiso 1 1 calc GR . . . .
C76 C 1.1328(3) 0.8348(3) 0.31249(15) 0.0248(9) Uani 1 1 d . . . . .
C77 C 1.1964(3) 0.8467(3) 0.32946(17) 0.0318(11) Uani 1 1 d . . . . .
H77 H 1.1904 0.8997 0.3363 0.038 Uiso 1 1 calc R . . . .
C78 C 1.2696(3) 0.7820(3) 0.3367(2) 0.0467(14) Uani 1 1 d . . . . .
H78 H 1.3135 0.7911 0.3477 0.056 Uiso 1 1 calc R . . . .
C79 C 1.2783(3) 0.7046(3) 0.3279(2) 0.0509(15) Uani 1 1 d . . . . .
H79 H 1.3276 0.6604 0.3337 0.061 Uiso 1 1 calc R . . . .
C80 C 1.2155(3) 0.6919(3) 0.3107(2) 0.0468(14) Uani 1 1 d . . . . .
H80 H 1.2212 0.6387 0.3051 0.056 Uiso 1 1 calc R . . . .
C81 C 1.1434(3) 0.7559(3) 0.30145(18) 0.0366(11) Uani 1 1 d . . . . .
H81 H 1.1016 0.7464 0.2877 0.044 Uiso 1 1 calc R . . . .
C82 C 0.9981(2) 0.9432(2) 0.34098(15) 0.0191(8) Uani 1 1 d . . . . .
C83 C 0.9846(2) 0.8308(2) 0.41853(16) 0.0204(8) Uani 1 1 d . . . . .
H83 H 1.0294 0.7971 0.3879 0.024 Uiso 1 1 calc R . . . .
C84 C 1.0067(3) 0.7857(2) 0.47015(17) 0.0266(9) Uani 1 1 d . . . . .
H84A H 0.9619 0.8130 0.5021 0.032 Uiso 1 1 calc R . . . .
H84B H 1.0603 0.7853 0.4766 0.032 Uiso 1 1 calc R . . . .
C85 C 1.0155(3) 0.6989(3) 0.46338(18) 0.0306(10) Uani 1 1 d . . . . .
H85A H 1.0639 0.6703 0.4336 0.037 Uiso 1 1 calc R . . . .
H85B H 1.0268 0.6707 0.4975 0.037 Uiso 1 1 calc R . . . .
C86 C 0.9361(3) 0.6971(3) 0.45028(18) 0.0310(10) Uani 1 1 d . . . . .
H86A H 0.9455 0.6409 0.4433 0.037 Uiso 1 1 calc R . . . .
H86B H 0.8895 0.7190 0.4823 0.037 Uiso 1 1 calc R . . . .
C87 C 0.9109(3) 0.7450(3) 0.40114(19) 0.0331(11) Uani 1 1 d . . . . .
H87A H 0.8563 0.7462 0.3962 0.040 Uiso 1 1 calc R . . . .
H87B H 0.9536 0.7186 0.3681 0.040 Uiso 1 1 calc R . . . .
C88 C 0.9031(3) 0.8305(2) 0.40770(18) 0.0282(10) Uani 1 1 d . . . . .
H88A H 0.8898 0.8594 0.3741 0.034 Uiso 1 1 calc R . . . .
H88B H 0.8563 0.8588 0.4384 0.034 Uiso 1 1 calc R . . . .
C89 C 0.8874(2) 1.0052(2) 0.44412(15) 0.0207(9) Uani 1 1 d . . . . .
H89 H 0.8468 1.0024 0.4223 0.025 Uiso 1 1 calc R . . . .
C90 C 0.8585(3) 0.9902(3) 0.50429(16) 0.0281(10) Uani 1 1 d . . . . .
H90A H 0.8564 0.9367 0.5069 0.034 Uiso 1 1 calc R . . . .
H90B H 0.8996 0.9907 0.5258 0.034 Uiso 1 1 calc R . . . .
C91 C 0.7713(3) 1.0545(3) 0.52788(18) 0.0355(11) Uani 1 1 d . . . . .
H91A H 0.7293 1.0505 0.5085 0.043 Uiso 1 1 calc R . . . .
H91B H 0.7551 1.0452 0.5669 0.043 Uiso 1 1 calc R . . . .
C92 C 0.7702(3) 1.1381(3) 0.52238(19) 0.0406(12) Uani 1 1 d . . . . .
H92A H 0.8069 1.1443 0.5454 0.049 Uiso 1 1 calc R . . . .
H92B H 0.7121 1.1783 0.5356 0.049 Uiso 1 1 calc R . . . .
C93 C 0.8006(3) 1.1530(3) 0.46331(17) 0.0327(11) Uani 1 1 d . . . . .
H93A H 0.8028 1.2064 0.4612 0.039 Uiso 1 1 calc R . . . .
H93B H 0.7604 1.1527 0.4410 0.039 Uiso 1 1 calc R . . . .
C94 C 0.8878(3) 1.0889(2) 0.44055(16) 0.0255(9) Uani 1 1 d . . . . .
H94A H 0.9288 1.0916 0.4614 0.031 Uiso 1 1 calc R . . . .
H94B H 0.9059 1.0992 0.4020 0.031 Uiso 1 1 calc R . . . .


_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
Bi1 O2 2.205(3) . ?
Bi1 N1 2.155(3) . ?
Bi1 N2 2.171(3) . ?
Bi1 N3 2.696(3) . ?
Bi1 C35 2.864(4) . ?
P1 C35 1.861(4) . ?
P1 C36 1.855(4) . ?
P1 C42 1.849(4) . ?
Si1 O1 1.643(3) . ?
Si1 N1 1.715(3) . ?
Si1 C13 1.844(4) . ?
Si1 C14 1.859(4) . ?
Si2 O1 1.632(3) . ?
Si2 N2 1.747(3) . ?
Si2 C15 1.861(4) . ?
Si2 C16 1.853(4) . ?
O2 C35 1.315(4) . ?
N1 C1 1.442(5) . ?
N2 C17 1.448(4) . ?
N3 C29 1.413(5) . ?
N3 C35 1.296(5) . ?
C1 C2 1.414(6) . ?
C1 C6 1.408(5) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1A C7 1.531(6) . ?
C2 C4 1.393(5) . ?
C2 C7 1.518(6) . ?
C4 H4 0.9500 . ?
C4 C8 1.364(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(5) . ?
C5 C8 1.389(6) . ?
C6 C10 1.526(6) . ?
C7 H7 1.0000 . ?
C7 C9 1.530(6) . ?
C8 H8 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 1.0000 . ?
C10 C11 1.536(6) . ?
C10 C12 1.513(7) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.412(5) . ?
C17 C22 1.414(5) . ?
C18 C19 1.387(5) . ?
C18 C23 1.524(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.381(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.376(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.389(5) . ?
C22 C26 1.527(5) . ?
C23 H23 1.0000 . ?
C23 C24 1.531(6) . ?
C23 C25 1.536(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 1.0000 . ?
C26 C27 1.532(6) . ?
C26 C28 1.526(6) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.391(6) . ?
C29 C34 1.390(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.384(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.374(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.385(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.391(6) . ?
C34 H34 0.9500 . ?
C36 H36 1.0000 . ?
C36 C37 1.524(5) . ?
C36 C41 1.528(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.525(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.514(6) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.518(6) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.526(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42 1.0000 . ?
C42 C43 1.535(6) . ?
C42 C47 1.541(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.528(6) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.528(8) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.529(8) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.514(7) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
Bi3 O6 2.221(3) . ?
Bi3 N7 2.163(3) . ?
Bi3 N8 2.168(3) . ?
Bi3 N9 2.620(4) . ?
Bi3 C129 2.836(4) . ?
P3 C129 1.861(4) . ?
P3 C130 1.881(5) . ?
P3 C136 1.867(4) . ?
Si5 O5 1.631(3) . ?
Si5 N7 1.743(4) . ?
Si5 C107 1.861(5) . ?
Si5 C108 1.850(4) . ?
Si6 O5 1.637(3) . ?
Si6 N8 1.725(3) . ?
Si6 C109 1.843(4) . ?
Si6 C110 1.861(5) . ?
O6 C129 1.323(5) . ?
N7 C95 1.439(5) . ?
N8 C111 1.439(5) . ?
N9 C123 1.429(5) . ?
N9 C129 1.296(5) . ?
C95 C96 1.410(6) . ?
C95 C100 1.414(6) . ?
C96 C97 1.389(6) . ?
C96 C101 1.533(6) . ?
C97 H97 0.9500 . ?
C97 C98 1.381(7) . ?
C98 H98 0.9500 . ?
C98 C99 1.370(7) . ?
C99 H99 0.9500 . ?
C99 C100 1.387(6) . ?
C100 C104 1.535(6) . ?
C101 H101 1.0000 . ?
C101 C102 1.509(7) . ?
C101 C103 1.536(6) . ?
C102 H10A 0.9800 . ?
C102 H10B 0.9800 . ?
C102 H10C 0.9800 . ?
C103 H10D 0.9800 . ?
C103 H10E 0.9800 . ?
C103 H10F 0.9800 . ?
C104 H104 1.0000 . ?
C104 C105 1.532(7) . ?
C104 C106 1.529(7) . ?
C105 H10G 0.9800 . ?
C105 H10H 0.9800 . ?
C105 H10I 0.9800 . ?
C106 H10J 0.9800 . ?
C106 H10K 0.9800 . ?
C106 H10L 0.9800 . ?
C107 H10M 0.9800 . ?
C107 H10N 0.9800 . ?
C107 H10O 0.9800 . ?
C108 H10P 0.9800 . ?
C108 H10Q 0.9800 . ?
C108 H10R 0.9800 . ?
C109 H10S 0.9800 . ?
C109 H10T 0.9800 . ?
C109 H10U 0.9800 . ?
C110 H11D 0.9800 . ?
C110 H11E 0.9800 . ?
C110 H11F 0.9800 . ?
C111 C112 1.415(5) . ?
C111 C116 1.414(5) . ?
C112 C113 1.389(5) . ?
C112 C117 1.518(5) . ?
C113 H113 0.9500 . ?
C113 C114 1.382(6) . ?
C114 H114 0.9500 . ?
C114 C115 1.380(6) . ?
C115 H115 0.9500 . ?
C115 C116 1.394(5) . ?
C116 C120 1.515(6) . ?
C117 H117 1.0000 . ?
C117 C118 1.539(5) . ?
C117 C119 1.529(6) . ?
C118 H11G 0.9800 . ?
C118 H11H 0.9800 . ?
C118 H11I 0.9800 . ?
C119 H11J 0.9800 . ?
C119 H11K 0.9800 . ?
C119 H11L 0.9800 . ?
C120 H120 1.0000 . ?
C120 C121 1.515(6) . ?
C120 C122 1.533(5) . ?
C121 H12D 0.9800 . ?
C121 H12E 0.9800 . ?
C121 H12F 0.9800 . ?
C122 H12G 0.9800 . ?
C122 H12H 0.9800 . ?
C122 H12I 0.9800 . ?
C123 C124 1.394(6) . ?
C123 C128 1.384(6) . ?
C124 H124 0.9500 . ?
C124 C125 1.390(6) . ?
C125 H125 0.9500 . ?
C125 C126 1.380(7) . ?
C126 H126 0.9500 . ?
C126 C127 1.384(7) . ?
C127 H127 0.9500 . ?
C127 C128 1.380(6) . ?
C128 H128 0.9500 . ?
C130 H130 1.0000 . ?
C130 C131 1.535(6) . ?
C130 C135 1.508(6) . ?
C131 H13D 0.9900 . ?
C131 H13E 0.9900 . ?
C131 C132 1.513(6) . ?
C132 H13F 0.9900 . ?
C132 H13G 0.9900 . ?
C132 C133 1.500(7) . ?
C133 H13H 0.9900 . ?
C133 H13I 0.9900 . ?
C133 C134 1.518(6) . ?
C134 H13J 0.9900 . ?
C134 H13K 0.9900 . ?
C134 C135 1.540(6) . ?
C135 H13L 0.9900 . ?
C135 H13M 0.9900 . ?
C136 H136 1.0000 . ?
C136 C137 1.493(6) . ?
C136 C141 1.515(6) . ?
C137 H13N 0.9900 . ?
C137 H13O 0.9900 . ?
C137 C138 1.521(6) . ?
C138 H13P 0.9900 . ?
C138 H13Q 0.9900 . ?
C138 C139 1.503(7) . ?
C139 H13R 0.9900 . ?
C139 H13S 0.9900 . ?
C139 C140 1.481(7) . ?
C140 H14D 0.9900 . ?
C140 H14E 0.9900 . ?
C140 C141 1.521(6) . ?
C141 H14F 0.9900 . ?
C141 H14G 0.9900 . ?
Bi2 O4 2.212(2) . ?
Bi2 N4 2.165(3) . ?
Bi2 N5 2.175(3) . ?
Bi2 N6 2.682(3) . ?
Bi2 C82 2.855(4) . ?
P2 C82 1.875(4) . ?
P2 C83 1.862(4) . ?
P2 C89 1.856(4) . ?
Si3 O3 1.632(3) . ?
Si3 N4 1.705(3) . ?
Si3 C60 1.843(5) . ?
Si3 C61 1.848(4) . ?
Si4 O3 1.627(3) . ?
Si4 N5 1.742(3) . ?
Si4 C62 1.866(5) . ?
Si4 C63 1.852(4) . ?
O4 C82 1.307(5) . ?
N4 C48 1.437(5) . ?
N5 C65 1.445(5) . ?
N6 C76 1.415(5) . ?
N6 C82 1.297(5) . ?
C48 C49 1.409(5) . ?
C48 C53 1.411(5) . ?
C49 C50 1.388(6) . ?
C49 C54 1.522(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.379(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.370(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.385(6) . ?
C53 C57 1.528(6) . ?
C54 H54 1.0000 . ?
C54 C55 1.518(6) . ?
C54 C56 1.513(6) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57 1.0000 . ?
C57 C58 1.521(7) . ?
C57 C59 1.534(7) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
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 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
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 C65 1.429(5) . ?
C64 C69 1.384(5) . ?
C64 C73 1.527(5) . ?
C65 C66 1.415(5) . ?
C66 C67 1.387(6) . ?
C66 C70 1.523(6) . ?
C67 H67 0.9500 . ?
C67 C68 1.378(6) . ?
C68 H68 0.9500 . ?
C68 C69 1.374(6) . ?
C69 H69 0.9500 . ?
C70 H70 1.0000 . ?
C70 C71 1.528(7) . ?
C70 C72 1.540(6) . ?
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 H73 1.0000 . ?
C73 C74 1.531(6) . ?
C73 C75 1.531(6) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C77 1.374(6) . ?
C76 C81 1.408(6) . ?
C77 H77 0.9500 . ?
C77 C78 1.394(6) . ?
C78 H78 0.9500 . ?
C78 C79 1.380(8) . ?
C79 H79 0.9500 . ?
C79 C80 1.371(8) . ?
C80 H80 0.9500 . ?
C80 C81 1.390(7) . ?
C81 H81 0.9500 . ?
C83 H83 1.0000 . ?
C83 C84 1.533(5) . ?
C83 C88 1.522(5) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C85 1.542(6) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.516(6) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C87 1.512(6) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.523(6) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 H89 1.0000 . ?
C89 C90 1.542(5) . ?
C89 C94 1.531(6) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C90 C91 1.531(6) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C92 1.518(7) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 C93 1.523(6) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C94 1.524(5) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Bi1 N3 52.74(9) . . ?
O2 Bi1 C35 26.16(10) . . ?
N1 Bi1 O2 88.30(11) . . ?
N1 Bi1 N2 95.56(11) . . ?
N1 Bi1 N3 141.04(11) . . ?
N1 Bi1 C35 114.38(11) . . ?
N2 Bi1 O2 99.86(11) . . ?
N2 Bi1 N3 91.62(10) . . ?
N2 Bi1 C35 98.49(11) . . ?
N3 Bi1 C35 26.73(10) . . ?
C36 P1 C35 97.68(17) . . ?
C42 P1 C35 100.73(19) . . ?
C42 P1 C36 107.33(19) . . ?
O1 Si1 N1 107.58(14) . . ?
O1 Si1 C13 108.42(17) . . ?
O1 Si1 C14 107.98(17) . . ?
N1 Si1 C13 110.64(17) . . ?
N1 Si1 C14 110.21(18) . . ?
C13 Si1 C14 111.9(2) . . ?
O1 Si2 N2 106.56(14) . . ?
O1 Si2 C15 109.18(17) . . ?
O1 Si2 C16 108.58(17) . . ?
N2 Si2 C15 114.18(18) . . ?
N2 Si2 C16 113.21(17) . . ?
C16 Si2 C15 105.0(2) . . ?
Si2 O1 Si1 135.76(18) . . ?
C35 O2 Bi1 106.1(2) . . ?
Si1 N1 Bi1 120.10(15) . . ?
C1 N1 Bi1 111.9(2) . . ?
C1 N1 Si1 126.6(2) . . ?
Si2 N2 Bi1 123.01(15) . . ?
C17 N2 Bi1 110.8(2) . . ?
C17 N2 Si2 122.0(2) . . ?
C29 N3 Bi1 151.6(3) . . ?
C35 N3 Bi1 83.9(2) . . ?
C35 N3 C29 124.5(3) . . ?
C2 C1 N1 120.4(3) . . ?
C6 C1 N1 119.7(3) . . ?
C6 C1 C2 119.8(3) . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C7 C1A H1AA 109.5 . . ?
C7 C1A H1AB 109.5 . . ?
C7 C1A H1AC 109.5 . . ?
C1 C2 C7 122.4(3) . . ?
C4 C2 C1 118.7(4) . . ?
C4 C2 C7 118.8(4) . . ?
C2 C4 H4 119.2 . . ?
C8 C4 C2 121.5(4) . . ?
C8 C4 H4 119.2 . . ?
C6 C5 H5 119.5 . . ?
C8 C5 H5 119.5 . . ?
C8 C5 C6 120.9(4) . . ?
C1 C6 C10 122.7(3) . . ?
C5 C6 C1 119.0(4) . . ?
C5 C6 C10 118.3(4) . . ?
C1A C7 H7 107.6 . . ?
C2 C7 C1A 112.7(4) . . ?
C2 C7 H7 107.6 . . ?
C2 C7 C9 111.0(4) . . ?
C9 C7 C1A 110.2(4) . . ?
C9 C7 H7 107.6 . . ?
C4 C8 C5 119.9(4) . . ?
C4 C8 H8 120.0 . . ?
C5 C8 H8 120.0 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10 108.2 . . ?
C6 C10 C11 109.9(4) . . ?
C11 C10 H10 108.2 . . ?
C12 C10 C6 112.1(4) . . ?
C12 C10 H10 108.2 . . ?
C12 C10 C11 110.3(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 N2 119.2(3) . . ?
C18 C17 C22 119.6(3) . . ?
C22 C17 N2 121.2(3) . . ?
C17 C18 C23 122.3(3) . . ?
C19 C18 C17 118.8(3) . . ?
C19 C18 C23 118.9(3) . . ?
C18 C19 H19 119.0 . . ?
C20 C19 C18 122.0(4) . . ?
C20 C19 H19 119.0 . . ?
C19 C20 H20 120.7 . . ?
C21 C20 C19 118.7(4) . . ?
C21 C20 H20 120.7 . . ?
C20 C21 H21 118.9 . . ?
C20 C21 C22 122.1(4) . . ?
C22 C21 H21 118.9 . . ?
C17 C22 C26 122.6(3) . . ?
C21 C22 C17 118.6(3) . . ?
C21 C22 C26 118.7(3) . . ?
C18 C23 H23 107.8 . . ?
C18 C23 C24 111.6(3) . . ?
C18 C23 C25 111.2(3) . . ?
C24 C23 H23 107.8 . . ?
C24 C23 C25 110.4(3) . . ?
C25 C23 H23 107.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26 108.1 . . ?
C22 C26 C27 110.2(3) . . ?
C27 C26 H26 108.1 . . ?
C28 C26 C22 112.2(4) . . ?
C28 C26 H26 108.1 . . ?
C28 C26 C27 110.1(3) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N3 122.2(4) . . ?
C34 C29 N3 118.9(4) . . ?
C34 C29 C30 118.9(4) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.3(4) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.7(4) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 120.2 . . ?
C31 C32 C33 119.6(4) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.2(4) . . ?
C34 C33 H33 119.9 . . ?
C29 C34 C33 120.3(4) . . ?
C29 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
P1 C35 Bi1 163.79(18) . . ?
O2 C35 Bi1 47.69(18) . . ?
O2 C35 P1 117.2(3) . . ?
N3 C35 Bi1 69.4(2) . . ?
N3 C35 P1 126.1(3) . . ?
N3 C35 O2 116.6(4) . . ?
P1 C36 H36 104.4 . . ?
C37 C36 P1 117.6(3) . . ?
C37 C36 H36 104.4 . . ?
C37 C36 C41 112.4(3) . . ?
C41 C36 P1 112.0(3) . . ?
C41 C36 H36 104.4 . . ?
C36 C37 H37A 109.7 . . ?
C36 C37 H37B 109.7 . . ?
C36 C37 C38 109.9(3) . . ?
H37A C37 H37B 108.2 . . ?
C38 C37 H37A 109.7 . . ?
C38 C37 H37B 109.7 . . ?
C37 C38 H38A 109.2 . . ?
C37 C38 H38B 109.2 . . ?
H38A C38 H38B 107.9 . . ?
C39 C38 C37 112.1(4) . . ?
C39 C38 H38A 109.2 . . ?
C39 C38 H38B 109.2 . . ?
C38 C39 H39A 109.2 . . ?
C38 C39 H39B 109.2 . . ?
C38 C39 C40 111.9(4) . . ?
H39A C39 H39B 107.9 . . ?
C40 C39 H39A 109.2 . . ?
C40 C39 H39B 109.2 . . ?
C39 C40 H40A 109.4 . . ?
C39 C40 H40B 109.4 . . ?
C39 C40 C41 111.2(4) . . ?
H40A C40 H40B 108.0 . . ?
C41 C40 H40A 109.4 . . ?
C41 C40 H40B 109.4 . . ?
C36 C41 H41A 109.9 . . ?
C36 C41 H41B 109.9 . . ?
C40 C41 C36 109.1(3) . . ?
C40 C41 H41A 109.9 . . ?
C40 C41 H41B 109.9 . . ?
H41A C41 H41B 108.3 . . ?
P1 C42 H42 109.0 . . ?
C43 C42 P1 112.3(3) . . ?
C43 C42 H42 109.0 . . ?
C43 C42 C47 109.6(4) . . ?
C47 C42 P1 107.8(3) . . ?
C47 C42 H42 109.0 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 108.1 . . ?
C44 C43 C42 110.8(4) . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C43 C44 H44A 109.4 . . ?
C43 C44 H44B 109.4 . . ?
C43 C44 C45 111.0(5) . . ?
H44A C44 H44B 108.0 . . ?
C45 C44 H44A 109.4 . . ?
C45 C44 H44B 109.4 . . ?
C44 C45 H45A 109.4 . . ?
C44 C45 H45B 109.4 . . ?
C44 C45 C46 111.2(4) . . ?
H45A C45 H45B 108.0 . . ?
C46 C45 H45A 109.4 . . ?
C46 C45 H45B 109.4 . . ?
C45 C46 H46A 109.4 . . ?
C45 C46 H46B 109.4 . . ?
H46A C46 H46B 108.0 . . ?
C47 C46 C45 111.3(4) . . ?
C47 C46 H46A 109.4 . . ?
C47 C46 H46B 109.4 . . ?
C42 C47 H47A 109.3 . . ?
C42 C47 H47B 109.3 . . ?
C46 C47 C42 111.8(5) . . ?
C46 C47 H47A 109.3 . . ?
C46 C47 H47B 109.3 . . ?
H47A C47 H47B 107.9 . . ?
O6 Bi3 N9 53.95(10) . . ?
O6 Bi3 C129 26.98(11) . . ?
N7 Bi3 O6 100.09(12) . . ?
N7 Bi3 N8 94.11(12) . . ?
N7 Bi3 N9 89.66(12) . . ?
N7 Bi3 C129 97.38(12) . . ?
N8 Bi3 O6 90.17(11) . . ?
N8 Bi3 N9 143.96(11) . . ?
N8 Bi3 C129 117.15(12) . . ?
N9 Bi3 C129 27.10(11) . . ?
C129 P3 C130 101.0(2) . . ?
C129 P3 C136 105.64(19) . . ?
C136 P3 C130 103.3(2) . . ?
O5 Si5 N7 106.63(16) . . ?
O5 Si5 C107 108.79(19) . . ?
O5 Si5 C108 109.10(19) . . ?
N7 Si5 C107 113.9(2) . . ?
N7 Si5 C108 112.8(2) . . ?
C108 Si5 C107 105.5(2) . . ?
O5 Si6 N8 107.53(15) . . ?
O5 Si6 C109 107.92(19) . . ?
O5 Si6 C110 107.56(19) . . ?
N8 Si6 C109 109.03(18) . . ?
N8 Si6 C110 112.80(19) . . ?
C109 Si6 C110 111.8(2) . . ?
Si5 O5 Si6 136.95(19) . . ?
C129 O6 Bi3 103.4(2) . . ?
Si5 N7 Bi3 121.21(16) . . ?
C95 N7 Bi3 115.2(3) . . ?
C95 N7 Si5 120.3(3) . . ?
Si6 N8 Bi3 123.85(16) . . ?
C111 N8 Bi3 112.5(2) . . ?
C111 N8 Si6 123.7(2) . . ?
C123 N9 Bi3 149.9(3) . . ?
C129 N9 Bi3 85.8(2) . . ?
C129 N9 C123 124.4(4) . . ?
C96 C95 N7 119.6(4) . . ?
C96 C95 C100 119.5(4) . . ?
C100 C95 N7 120.8(4) . . ?
C95 C96 C101 122.6(4) . . ?
C97 C96 C95 118.2(4) . . ?
C97 C96 C101 119.2(4) . . ?
C96 C97 H97 118.9 . . ?
C98 C97 C96 122.2(5) . . ?
C98 C97 H97 118.9 . . ?
C97 C98 H98 120.4 . . ?
C99 C98 C97 119.2(4) . . ?
C99 C98 H98 120.4 . . ?
C98 C99 H99 119.3 . . ?
C98 C99 C100 121.4(5) . . ?
C100 C99 H99 119.3 . . ?
C95 C100 C104 123.2(4) . . ?
C99 C100 C95 119.2(4) . . ?
C99 C100 C104 117.6(4) . . ?
C96 C101 H101 107.7 . . ?
C96 C101 C103 111.8(4) . . ?
C102 C101 C96 112.0(4) . . ?
C102 C101 H101 107.7 . . ?
C102 C101 C103 109.7(4) . . ?
C103 C101 H101 107.7 . . ?
C101 C102 H10A 109.5 . . ?
C101 C102 H10B 109.5 . . ?
C101 C102 H10C 109.5 . . ?
H10A C102 H10B 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
C101 C103 H10D 109.5 . . ?
C101 C103 H10E 109.5 . . ?
C101 C103 H10F 109.5 . . ?
H10D C103 H10E 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
C100 C104 H104 107.6 . . ?
C105 C104 C100 110.8(4) . . ?
C105 C104 H104 107.6 . . ?
C106 C104 C100 112.4(4) . . ?
C106 C104 H104 107.6 . . ?
C106 C104 C105 110.7(4) . . ?
C104 C105 H10G 109.5 . . ?
C104 C105 H10H 109.5 . . ?
C104 C105 H10I 109.5 . . ?
H10G C105 H10H 109.5 . . ?
H10G C105 H10I 109.5 . . ?
H10H C105 H10I 109.5 . . ?
C104 C106 H10J 109.5 . . ?
C104 C106 H10K 109.5 . . ?
C104 C106 H10L 109.5 . . ?
H10J C106 H10K 109.5 . . ?
H10J C106 H10L 109.5 . . ?
H10K C106 H10L 109.5 . . ?
Si5 C107 H10M 109.5 . . ?
Si5 C107 H10N 109.5 . . ?
Si5 C107 H10O 109.5 . . ?
H10M C107 H10N 109.5 . . ?
H10M C107 H10O 109.5 . . ?
H10N C107 H10O 109.5 . . ?
Si5 C108 H10P 109.5 . . ?
Si5 C108 H10Q 109.5 . . ?
Si5 C108 H10R 109.5 . . ?
H10P C108 H10Q 109.5 . . ?
H10P C108 H10R 109.5 . . ?
H10Q C108 H10R 109.5 . . ?
Si6 C109 H10S 109.5 . . ?
Si6 C109 H10T 109.5 . . ?
Si6 C109 H10U 109.5 . . ?
H10S C109 H10T 109.5 . . ?
H10S C109 H10U 109.5 . . ?
H10T C109 H10U 109.5 . . ?
Si6 C110 H11D 109.5 . . ?
Si6 C110 H11E 109.5 . . ?
Si6 C110 H11F 109.5 . . ?
H11D C110 H11E 109.5 . . ?
H11D C110 H11F 109.5 . . ?
H11E C110 H11F 109.5 . . ?
C112 C111 N8 120.1(3) . . ?
C116 C111 N8 120.3(3) . . ?
C116 C111 C112 119.7(3) . . ?
C111 C112 C117 121.7(3) . . ?
C113 C112 C111 119.0(4) . . ?
C113 C112 C117 119.2(4) . . ?
C112 C113 H113 119.3 . . ?
C114 C113 C112 121.5(4) . . ?
C114 C113 H113 119.3 . . ?
C113 C114 H114 120.2 . . ?
C115 C114 C113 119.5(4) . . ?
C115 C114 H114 120.2 . . ?
C114 C115 H115 119.3 . . ?
C114 C115 C116 121.5(4) . . ?
C116 C115 H115 119.3 . . ?
C111 C116 C120 122.7(3) . . ?
C115 C116 C111 118.8(4) . . ?
C115 C116 C120 118.4(4) . . ?
C112 C117 H117 107.7 . . ?
C112 C117 C118 110.3(3) . . ?
C112 C117 C119 113.6(3) . . ?
C118 C117 H117 107.7 . . ?
C119 C117 H117 107.7 . . ?
C119 C117 C118 109.5(3) . . ?
C117 C118 H11G 109.5 . . ?
C117 C118 H11H 109.5 . . ?
C117 C118 H11I 109.5 . . ?
H11G C118 H11H 109.5 . . ?
H11G C118 H11I 109.5 . . ?
H11H C118 H11I 109.5 . . ?
C117 C119 H11J 109.5 . . ?
C117 C119 H11K 109.5 . . ?
C117 C119 H11L 109.5 . . ?
H11J C119 H11K 109.5 . . ?
H11J C119 H11L 109.5 . . ?
H11K C119 H11L 109.5 . . ?
C116 C120 H120 107.8 . . ?
C116 C120 C121 112.5(3) . . ?
C116 C120 C122 110.5(3) . . ?
C121 C120 H120 107.8 . . ?
C121 C120 C122 110.3(3) . . ?
C122 C120 H120 107.8 . . ?
C120 C121 H12D 109.5 . . ?
C120 C121 H12E 109.5 . . ?
C120 C121 H12F 109.5 . . ?
H12D C121 H12E 109.5 . . ?
H12D C121 H12F 109.5 . . ?
H12E C121 H12F 109.5 . . ?
C120 C122 H12G 109.5 . . ?
C120 C122 H12H 109.5 . . ?
C120 C122 H12I 109.5 . . ?
H12G C122 H12H 109.5 . . ?
H12G C122 H12I 109.5 . . ?
H12H C122 H12I 109.5 . . ?
C124 C123 N9 121.3(4) . . ?
C128 C123 N9 118.8(4) . . ?
C128 C123 C124 119.8(4) . . ?
C123 C124 H124 120.3 . . ?
C125 C124 C123 119.3(4) . . ?
C125 C124 H124 120.3 . . ?
C124 C125 H125 119.7 . . ?
C126 C125 C124 120.5(4) . . ?
C126 C125 H125 119.7 . . ?
C125 C126 H126 120.1 . . ?
C125 C126 C127 119.8(5) . . ?
C127 C126 H126 120.1 . . ?
C126 C127 H127 119.9 . . ?
C128 C127 C126 120.1(5) . . ?
C128 C127 H127 119.9 . . ?
C123 C128 H128 119.8 . . ?
C127 C128 C123 120.4(4) . . ?
C127 C128 H128 119.8 . . ?
P3 C129 Bi3 169.2(2) . . ?
O6 C129 Bi3 49.64(19) . . ?
O6 C129 P3 119.6(3) . . ?
N9 C129 Bi3 67.1(2) . . ?
N9 C129 P3 123.6(3) . . ?
N9 C129 O6 116.3(4) . . ?
P3 C130 H130 105.8 . . ?
C131 C130 P3 111.2(3) . . ?
C131 C130 H130 105.8 . . ?
C135 C130 P3 116.1(3) . . ?
C135 C130 H130 105.8 . . ?
C135 C130 C131 111.3(4) . . ?
C130 C131 H13D 109.2 . . ?
C130 C131 H13E 109.2 . . ?
H13D C131 H13E 107.9 . . ?
C132 C131 C130 112.2(4) . . ?
C132 C131 H13D 109.2 . . ?
C132 C131 H13E 109.2 . . ?
C131 C132 H13F 109.3 . . ?
C131 C132 H13G 109.3 . . ?
H13F C132 H13G 107.9 . . ?
C133 C132 C131 111.7(4) . . ?
C133 C132 H13F 109.3 . . ?
C133 C132 H13G 109.3 . . ?
C132 C133 H13H 109.5 . . ?
C132 C133 H13I 109.5 . . ?
C132 C133 C134 110.6(4) . . ?
H13H C133 H13I 108.1 . . ?
C134 C133 H13H 109.5 . . ?
C134 C133 H13I 109.5 . . ?
C133 C134 H13J 109.6 . . ?
C133 C134 H13K 109.6 . . ?
C133 C134 C135 110.1(4) . . ?
H13J C134 H13K 108.1 . . ?
C135 C134 H13J 109.6 . . ?
C135 C134 H13K 109.6 . . ?
C130 C135 C134 111.9(4) . . ?
C130 C135 H13L 109.2 . . ?
C130 C135 H13M 109.2 . . ?
C134 C135 H13L 109.2 . . ?
C134 C135 H13M 109.2 . . ?
H13L C135 H13M 107.9 . . ?
P3 C136 H136 108.2 . . ?
C137 C136 P3 115.9(3) . . ?
C137 C136 H136 108.2 . . ?
C137 C136 C141 109.9(3) . . ?
C141 C136 P3 106.3(3) . . ?
C141 C136 H136 108.2 . . ?
C136 C137 H13N 109.0 . . ?
C136 C137 H13O 109.0 . . ?
C136 C137 C138 112.8(4) . . ?
H13N C137 H13O 107.8 . . ?
C138 C137 H13N 109.0 . . ?
C138 C137 H13O 109.0 . . ?
C137 C138 H13P 109.2 . . ?
C137 C138 H13Q 109.2 . . ?
H13P C138 H13Q 107.9 . . ?
C139 C138 C137 111.9(4) . . ?
C139 C138 H13P 109.2 . . ?
C139 C138 H13Q 109.2 . . ?
C138 C139 H13R 109.2 . . ?
C138 C139 H13S 109.2 . . ?
H13R C139 H13S 107.9 . . ?
C140 C139 C138 112.0(4) . . ?
C140 C139 H13R 109.2 . . ?
C140 C139 H13S 109.2 . . ?
C139 C140 H14D 109.2 . . ?
C139 C140 H14E 109.2 . . ?
C139 C140 C141 112.3(4) . . ?
H14D C140 H14E 107.9 . . ?
C141 C140 H14D 109.2 . . ?
C141 C140 H14E 109.2 . . ?
C136 C141 C140 113.0(4) . . ?
C136 C141 H14F 109.0 . . ?
C136 C141 H14G 109.0 . . ?
C140 C141 H14F 109.0 . . ?
C140 C141 H14G 109.0 . . ?
H14F C141 H14G 107.8 . . ?
O4 Bi2 N6 52.92(9) . . ?
O4 Bi2 C82 26.17(10) . . ?
N4 Bi2 O4 89.40(10) . . ?
N4 Bi2 N5 95.39(12) . . ?
N4 Bi2 N6 142.20(10) . . ?
N4 Bi2 C82 115.35(11) . . ?
N5 Bi2 O4 99.61(11) . . ?
N5 Bi2 N6 94.02(11) . . ?
N5 Bi2 C82 99.38(11) . . ?
N6 Bi2 C82 26.86(10) . . ?
C83 P2 C82 97.58(17) . . ?
C89 P2 C82 100.54(17) . . ?
C89 P2 C83 105.95(18) . . ?
O3 Si3 N4 106.20(16) . . ?
O3 Si3 C60 108.7(2) . . ?
O3 Si3 C61 107.77(19) . . ?
N4 Si3 C60 110.6(2) . . ?
N4 Si3 C61 110.77(19) . . ?
C60 Si3 C61 112.5(2) . . ?
O3 Si4 N5 107.86(16) . . ?
O3 Si4 C62 109.1(2) . . ?
O3 Si4 C63 106.33(19) . . ?
N5 Si4 C62 112.8(2) . . ?
N5 Si4 C63 114.96(18) . . ?
C63 Si4 C62 105.5(2) . . ?
Si4 O3 Si3 138.3(2) . . ?
C82 O4 Bi2 105.5(2) . . ?
Si3 N4 Bi2 122.43(16) . . ?
C48 N4 Bi2 112.6(2) . . ?
C48 N4 Si3 124.2(2) . . ?
Si4 N5 Bi2 123.54(16) . . ?
C65 N5 Bi2 112.9(2) . . ?
C65 N5 Si4 119.2(2) . . ?
C76 N6 Bi2 151.6(2) . . ?
C82 N6 Bi2 84.0(2) . . ?
C82 N6 C76 124.2(3) . . ?
C49 C48 N4 119.7(3) . . ?
C49 C48 C53 119.9(4) . . ?
C53 C48 N4 120.4(3) . . ?
C48 C49 C54 121.9(4) . . ?
C50 C49 C48 118.3(4) . . ?
C50 C49 C54 119.8(4) . . ?
C49 C50 H50 119.1 . . ?
C51 C50 C49 121.8(4) . . ?
C51 C50 H50 119.1 . . ?
C50 C51 H51 120.2 . . ?
C52 C51 C50 119.5(4) . . ?
C52 C51 H51 120.2 . . ?
C51 C52 H52 119.3 . . ?
C51 C52 C53 121.3(4) . . ?
C53 C52 H52 119.3 . . ?
C48 C53 C57 122.3(4) . . ?
C52 C53 C48 119.1(4) . . ?
C52 C53 C57 118.5(4) . . ?
C49 C54 H54 107.3 . . ?
C55 C54 C49 112.2(4) . . ?
C55 C54 H54 107.3 . . ?
C56 C54 C49 112.4(4) . . ?
C56 C54 H54 107.3 . . ?
C56 C54 C55 110.0(4) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C53 C57 H57 107.1 . . ?
C53 C57 C59 111.3(4) . . ?
C58 C57 C53 112.4(4) . . ?
C58 C57 H57 107.1 . . ?
C58 C57 C59 111.4(4) . . ?
C59 C57 H57 107.1 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Si3 C60 H60A 109.5 . . ?
Si3 C60 H60B 109.5 . . ?
Si3 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
Si3 C61 H61A 109.5 . . ?
Si3 C61 H61B 109.5 . . ?
Si3 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
Si4 C62 H62A 109.5 . . ?
Si4 C62 H62B 109.5 . . ?
Si4 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
Si4 C63 H63A 109.5 . . ?
Si4 C63 H63B 109.5 . . ?
Si4 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C65 C64 C73 122.9(3) . . ?
C69 C64 C65 118.9(4) . . ?
C69 C64 C73 118.2(3) . . ?
C64 C65 N5 119.4(3) . . ?
C66 C65 N5 121.9(3) . . ?
C66 C65 C64 118.7(3) . . ?
C65 C66 C70 123.2(4) . . ?
C67 C66 C65 119.6(4) . . ?
C67 C66 C70 117.2(4) . . ?
C66 C67 H67 119.4 . . ?
C68 C67 C66 121.3(4) . . ?
C68 C67 H67 119.4 . . ?
C67 C68 H68 120.2 . . ?
C69 C68 C67 119.6(4) . . ?
C69 C68 H68 120.2 . . ?
C64 C69 H69 119.0 . . ?
C68 C69 C64 121.9(4) . . ?
C68 C69 H69 119.0 . . ?
C66 C70 H70 107.9 . . ?
C66 C70 C71 111.2(4) . . ?
C66 C70 C72 112.2(4) . . ?
C71 C70 H70 107.9 . . ?
C71 C70 C72 109.7(4) . . ?
C72 C70 H70 107.9 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C64 C73 H73 108.1 . . ?
C64 C73 C74 111.5(4) . . ?
C64 C73 C75 111.3(3) . . ?
C74 C73 H73 108.1 . . ?
C75 C73 H73 108.1 . . ?
C75 C73 C74 109.7(3) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C77 C76 N6 122.0(4) . . ?
C77 C76 C81 118.9(4) . . ?
C81 C76 N6 119.1(4) . . ?
C76 C77 H77 119.6 . . ?
C76 C77 C78 120.8(5) . . ?
C78 C77 H77 119.6 . . ?
C77 C78 H78 119.9 . . ?
C79 C78 C77 120.2(5) . . ?
C79 C78 H78 119.9 . . ?
C78 C79 H79 120.2 . . ?
C80 C79 C78 119.5(5) . . ?
C80 C79 H79 120.2 . . ?
C79 C80 H80 119.5 . . ?
C79 C80 C81 121.0(5) . . ?
C81 C80 H80 119.5 . . ?
C76 C81 H81 120.2 . . ?
C80 C81 C76 119.5(5) . . ?
C80 C81 H81 120.2 . . ?
P2 C82 Bi2 165.7(2) . . ?
O4 C82 Bi2 48.30(16) . . ?
O4 C82 P2 118.1(3) . . ?
N6 C82 Bi2 69.1(2) . . ?
N6 C82 P2 124.8(3) . . ?
N6 C82 O4 117.1(3) . . ?
P2 C83 H83 104.9 . . ?
C84 C83 P2 113.3(3) . . ?
C84 C83 H83 104.9 . . ?
C88 C83 P2 117.2(3) . . ?
C88 C83 H83 104.9 . . ?
C88 C83 C84 110.2(3) . . ?
C83 C84 H84A 109.7 . . ?
C83 C84 H84B 109.7 . . ?
C83 C84 C85 109.6(3) . . ?
H84A C84 H84B 108.2 . . ?
C85 C84 H84A 109.7 . . ?
C85 C84 H84B 109.7 . . ?
C84 C85 H85A 109.4 . . ?
C84 C85 H85B 109.4 . . ?
H85A C85 H85B 108.0 . . ?
C86 C85 C84 111.2(4) . . ?
C86 C85 H85A 109.4 . . ?
C86 C85 H85B 109.4 . . ?
C85 C86 H86A 109.2 . . ?
C85 C86 H86B 109.2 . . ?
H86A C86 H86B 107.9 . . ?
C87 C86 C85 112.2(4) . . ?
C87 C86 H86A 109.2 . . ?
C87 C86 H86B 109.2 . . ?
C86 C87 H87A 109.3 . . ?
C86 C87 H87B 109.3 . . ?
C86 C87 C88 111.4(4) . . ?
H87A C87 H87B 108.0 . . ?
C88 C87 H87A 109.3 . . ?
C88 C87 H87B 109.3 . . ?
C83 C88 C87 110.8(3) . . ?
C83 C88 H88A 109.5 . . ?
C83 C88 H88B 109.5 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 108.1 . . ?
P2 C89 H89 109.1 . . ?
C90 C89 P2 110.8(3) . . ?
C90 C89 H89 109.1 . . ?
C94 C89 P2 109.8(3) . . ?
C94 C89 H89 109.1 . . ?
C94 C89 C90 108.9(3) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 108.1 . . ?
C91 C90 C89 110.7(4) . . ?
C91 C90 H90A 109.5 . . ?
C91 C90 H90B 109.5 . . ?
C90 C91 H91A 109.3 . . ?
C90 C91 H91B 109.3 . . ?
H91A C91 H91B 108.0 . . ?
C92 C91 C90 111.5(4) . . ?
C92 C91 H91A 109.3 . . ?
C92 C91 H91B 109.3 . . ?
C91 C92 H92A 109.4 . . ?
C91 C92 H92B 109.4 . . ?
C91 C92 C93 111.1(4) . . ?
H92A C92 H92B 108.0 . . ?
C93 C92 H92A 109.4 . . ?
C93 C92 H92B 109.4 . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
C92 C93 C94 110.8(4) . . ?
H93A C93 H93B 108.1 . . ?
C94 C93 H93A 109.5 . . ?
C94 C93 H93B 109.5 . . ?
C89 C94 H94A 109.4 . . ?
C89 C94 H94B 109.4 . . ?
C93 C94 C89 111.0(3) . . ?
C93 C94 H94A 109.4 . . ?
C93 C94 H94B 109.4 . . ?
H94A C94 H94B 108.0 . . ?

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
Bi1 O2 C35 P1 -172.64(17) . . . . ?
Bi1 O2 C35 N3 8.8(4) . . . . ?
Bi1 N1 C1 C2 -83.4(4) . . . . ?
Bi1 N1 C1 C6 94.8(3) . . . . ?
Bi1 N2 C17 C18 -114.8(3) . . . . ?
Bi1 N2 C17 C22 62.7(4) . . . . ?
Bi1 N3 C29 C30 126.3(5) . . . . ?
Bi1 N3 C29 C34 -51.7(7) . . . . ?
Bi1 N3 C35 P1 174.6(3) . . . . ?
Bi1 N3 C35 O2 -6.9(3) . . . . ?
P1 C36 C37 C38 171.5(3) . . . . ?
P1 C36 C41 C40 -167.2(3) . . . . ?
P1 C42 C43 C44 177.0(3) . . . . ?
P1 C42 C47 C46 -179.3(4) . . . . ?
Si1 N1 C1 C2 83.0(4) . . . . ?
Si1 N1 C1 C6 -98.7(4) . . . . ?
Si2 N2 C17 C18 87.8(4) . . . . ?
Si2 N2 C17 C22 -94.7(4) . . . . ?
O1 Si1 N1 Bi1 51.7(2) . . . . ?
O1 Si1 N1 C1 -113.8(3) . . . . ?
O1 Si2 N2 Bi1 43.4(2) . . . . ?
O1 Si2 N2 C17 -162.0(3) . . . . ?
N1 Si1 O1 Si2 -46.2(3) . . . . ?
N1 C1 C2 C4 177.8(3) . . . . ?
N1 C1 C2 C7 -0.1(5) . . . . ?
N1 C1 C6 C5 -176.7(3) . . . . ?
N1 C1 C6 C10 2.5(6) . . . . ?
N2 Si2 O1 Si1 -1.5(3) . . . . ?
N2 C17 C18 C19 174.4(3) . . . . ?
N2 C17 C18 C23 -4.5(5) . . . . ?
N2 C17 C22 C21 -173.6(3) . . . . ?
N2 C17 C22 C26 6.9(6) . . . . ?
N3 C29 C30 C31 -179.6(4) . . . . ?
N3 C29 C34 C33 179.5(4) . . . . ?
C1 C2 C4 C8 -0.5(6) . . . . ?
C1 C2 C7 C1A -122.2(4) . . . . ?
C1 C2 C7 C9 113.6(4) . . . . ?
C1 C6 C10 C11 113.3(4) . . . . ?
C1 C6 C10 C12 -123.7(4) . . . . ?
C2 C1 C6 C5 1.6(6) . . . . ?
C2 C1 C6 C10 -179.2(4) . . . . ?
C2 C4 C8 C5 0.2(6) . . . . ?
C4 C2 C7 C1A 59.8(5) . . . . ?
C4 C2 C7 C9 -64.4(5) . . . . ?
C5 C6 C10 C11 -67.5(5) . . . . ?
C5 C6 C10 C12 55.5(5) . . . . ?
C6 C1 C2 C4 -0.4(5) . . . . ?
C6 C1 C2 C7 -178.4(4) . . . . ?
C6 C5 C8 C4 1.0(6) . . . . ?
C7 C2 C4 C8 177.6(4) . . . . ?
C8 C5 C6 C1 -1.9(6) . . . . ?
C8 C5 C6 C10 178.9(4) . . . . ?
C13 Si1 O1 Si2 -165.9(3) . . . . ?
C13 Si1 N1 Bi1 169.95(19) . . . . ?
C13 Si1 N1 C1 4.5(4) . . . . ?
C14 Si1 O1 Si2 72.7(3) . . . . ?
C14 Si1 N1 Bi1 -65.8(2) . . . . ?
C14 Si1 N1 C1 128.7(3) . . . . ?
C15 Si2 O1 Si1 122.2(3) . . . . ?
C15 Si2 N2 Bi1 -77.2(2) . . . . ?
C15 Si2 N2 C17 77.4(3) . . . . ?
C16 Si2 O1 Si1 -123.8(3) . . . . ?
C16 Si2 N2 Bi1 162.69(19) . . . . ?
C16 Si2 N2 C17 -42.7(3) . . . . ?
C17 C18 C19 C20 0.2(6) . . . . ?
C17 C18 C23 C24 108.5(4) . . . . ?
C17 C18 C23 C25 -127.8(4) . . . . ?
C17 C22 C26 C27 120.2(4) . . . . ?
C17 C22 C26 C28 -116.8(4) . . . . ?
C18 C17 C22 C21 3.9(5) . . . . ?
C18 C17 C22 C26 -175.6(4) . . . . ?
C18 C19 C20 C21 2.0(6) . . . . ?
C19 C18 C23 C24 -70.4(5) . . . . ?
C19 C18 C23 C25 53.3(5) . . . . ?
C19 C20 C21 C22 -1.2(6) . . . . ?
C20 C21 C22 C17 -1.7(6) . . . . ?
C20 C21 C22 C26 177.8(4) . . . . ?
C21 C22 C26 C27 -59.3(5) . . . . ?
C21 C22 C26 C28 63.7(5) . . . . ?
C22 C17 C18 C19 -3.2(6) . . . . ?
C22 C17 C18 C23 178.0(3) . . . . ?
C23 C18 C19 C20 179.1(4) . . . . ?
C29 N3 C35 Bi1 -179.1(4) . . . . ?
C29 N3 C35 P1 -4.4(6) . . . . ?
C29 N3 C35 O2 174.0(3) . . . . ?
C29 C30 C31 C32 0.7(7) . . . . ?
C30 C29 C34 C33 1.4(6) . . . . ?
C30 C31 C32 C33 0.5(7) . . . . ?
C31 C32 C33 C34 -0.7(7) . . . . ?
C32 C33 C34 C29 -0.3(7) . . . . ?
C34 C29 C30 C31 -1.6(6) . . . . ?
C35 P1 C36 C37 -61.3(3) . . . . ?
C35 P1 C36 C41 166.4(3) . . . . ?
C35 P1 C42 C43 156.0(3) . . . . ?
C35 P1 C42 C47 -83.2(3) . . . . ?
C35 N3 C29 C30 -55.7(6) . . . . ?
C35 N3 C29 C34 126.3(4) . . . . ?
C36 P1 C35 Bi1 105.0(7) . . . . ?
C36 P1 C35 O2 124.9(3) . . . . ?
C36 P1 C35 N3 -56.7(4) . . . . ?
C36 P1 C42 C43 54.3(4) . . . . ?
C36 P1 C42 C47 175.2(3) . . . . ?
C36 C37 C38 C39 53.7(5) . . . . ?
C37 C36 C41 C40 57.8(4) . . . . ?
C37 C38 C39 C40 -54.4(5) . . . . ?
C38 C39 C40 C41 55.9(5) . . . . ?
C39 C40 C41 C36 -56.6(5) . . . . ?
C41 C36 C37 C38 -56.3(5) . . . . ?
C42 P1 C35 Bi1 -4.3(7) . . . . ?
C42 P1 C35 O2 15.5(3) . . . . ?
C42 P1 C35 N3 -166.0(3) . . . . ?
C42 P1 C36 C37 42.6(4) . . . . ?
C42 P1 C36 C41 -89.8(3) . . . . ?
C42 C43 C44 C45 -57.4(6) . . . . ?
C43 C42 C47 C46 -56.7(5) . . . . ?
C43 C44 C45 C46 55.7(6) . . . . ?
C44 C45 C46 C47 -54.8(7) . . . . ?
C45 C46 C47 C42 55.8(7) . . . . ?
C47 C42 C43 C44 57.2(5) . . . . ?
Bi3 O6 C129 P3 -179.5(2) . . . . ?
Bi3 O6 C129 N9 7.9(4) . . . . ?
Bi3 N7 C95 C96 -114.4(4) . . . . ?
Bi3 N7 C95 C100 66.0(5) . . . . ?
Bi3 N8 C111 C112 -86.7(4) . . . . ?
Bi3 N8 C111 C116 92.7(3) . . . . ?
Bi3 N9 C123 C124 122.6(5) . . . . ?
Bi3 N9 C123 C128 -55.2(8) . . . . ?
Bi3 N9 C129 P3 -178.7(3) . . . . ?
Bi3 N9 C129 O6 -6.6(4) . . . . ?
P3 C130 C131 C132 177.1(3) . . . . ?
P3 C130 C135 C134 -178.6(3) . . . . ?
P3 C136 C137 C138 -174.3(3) . . . . ?
P3 C136 C141 C140 179.3(3) . . . . ?
Si5 N7 C95 C96 85.9(5) . . . . ?
Si5 N7 C95 C100 -93.6(4) . . . . ?
Si6 N8 C111 C112 93.4(4) . . . . ?
Si6 N8 C111 C116 -87.2(4) . . . . ?
O5 Si5 N7 Bi3 52.8(2) . . . . ?
O5 Si5 N7 C95 -148.8(3) . . . . ?
O5 Si6 N8 Bi3 45.3(2) . . . . ?
O5 Si6 N8 C111 -134.8(3) . . . . ?
N7 Si5 O5 Si6 -23.5(3) . . . . ?
N7 C95 C96 C97 176.0(4) . . . . ?
N7 C95 C96 C101 -3.1(7) . . . . ?
N7 C95 C100 C99 -173.6(4) . . . . ?
N7 C95 C100 C104 8.2(7) . . . . ?
N8 Si6 O5 Si5 -24.1(3) . . . . ?
N8 C111 C112 C113 178.0(3) . . . . ?
N8 C111 C112 C117 -0.9(5) . . . . ?
N8 C111 C116 C115 -177.9(3) . . . . ?
N8 C111 C116 C120 4.5(5) . . . . ?
N9 C123 C124 C125 -179.7(4) . . . . ?
N9 C123 C128 C127 179.2(4) . . . . ?
C95 C96 C97 C98 -0.5(8) . . . . ?
C95 C96 C101 C102 104.9(5) . . . . ?
C95 C96 C101 C103 -131.5(5) . . . . ?
C95 C100 C104 C105 120.1(5) . . . . ?
C95 C100 C104 C106 -115.5(5) . . . . ?
C96 C95 C100 C99 6.9(7) . . . . ?
C96 C95 C100 C104 -171.3(5) . . . . ?
C96 C97 C98 C99 2.9(8) . . . . ?
C97 C96 C101 C102 -74.3(6) . . . . ?
C97 C96 C101 C103 49.3(6) . . . . ?
C97 C98 C99 C100 -0.4(8) . . . . ?
C98 C99 C100 C95 -4.5(8) . . . . ?
C98 C99 C100 C104 173.8(5) . . . . ?
C99 C100 C104 C105 -58.1(6) . . . . ?
C99 C100 C104 C106 66.2(6) . . . . ?
C100 C95 C96 C97 -4.4(7) . . . . ?
C100 C95 C96 C101 176.5(4) . . . . ?
C101 C96 C97 C98 178.7(5) . . . . ?
C107 Si5 O5 Si6 99.7(3) . . . . ?
C107 Si5 N7 Bi3 -67.2(3) . . . . ?
C107 Si5 N7 C95 91.2(3) . . . . ?
C108 Si5 O5 Si6 -145.7(3) . . . . ?
C108 Si5 N7 Bi3 172.5(2) . . . . ?
C108 Si5 N7 C95 -29.0(4) . . . . ?
C109 Si6 O5 Si5 -141.6(3) . . . . ?
C109 Si6 N8 Bi3 162.1(2) . . . . ?
C109 Si6 N8 C111 -18.0(4) . . . . ?
C110 Si6 O5 Si5 97.7(3) . . . . ?
C110 Si6 N8 Bi3 -73.1(3) . . . . ?
C110 Si6 N8 C111 106.8(3) . . . . ?
C111 C112 C113 C114 0.0(6) . . . . ?
C111 C112 C117 C118 101.6(4) . . . . ?
C111 C112 C117 C119 -135.0(4) . . . . ?
C111 C116 C120 C121 -127.9(4) . . . . ?
C111 C116 C120 C122 108.4(4) . . . . ?
C112 C111 C116 C115 1.5(5) . . . . ?
C112 C111 C116 C120 -176.2(3) . . . . ?
C112 C113 C114 C115 1.3(6) . . . . ?
C113 C112 C117 C118 -77.3(4) . . . . ?
C113 C112 C117 C119 46.1(5) . . . . ?
C113 C114 C115 C116 -1.2(6) . . . . ?
C114 C115 C116 C111 -0.2(6) . . . . ?
C114 C115 C116 C120 177.6(4) . . . . ?
C115 C116 C120 C121 54.5(5) . . . . ?
C115 C116 C120 C122 -69.3(5) . . . . ?
C116 C111 C112 C113 -1.4(5) . . . . ?
C116 C111 C112 C117 179.7(3) . . . . ?
C117 C112 C113 C114 178.9(4) . . . . ?
C123 N9 C129 Bi3 -179.2(4) . . . . ?
C123 N9 C129 P3 2.0(6) . . . . ?
C123 N9 C129 O6 174.2(4) . . . . ?
C123 C124 C125 C126 1.5(7) . . . . ?
C124 C123 C128 C127 1.4(7) . . . . ?
C124 C125 C126 C127 -0.4(8) . . . . ?
C125 C126 C127 C128 -0.1(8) . . . . ?
C126 C127 C128 C123 -0.3(8) . . . . ?
C128 C123 C124 C125 -1.9(7) . . . . ?
C129 P3 C130 C131 108.4(3) . . . . ?
C129 P3 C130 C135 -20.2(4) . . . . ?
C129 P3 C136 C137 -54.6(4) . . . . ?
C129 P3 C136 C141 -177.0(3) . . . . ?
C129 N9 C123 C124 -59.0(6) . . . . ?
C129 N9 C123 C128 123.2(5) . . . . ?
C130 P3 C129 Bi3 114.0(11) . . . . ?
C130 P3 C129 O6 115.9(3) . . . . ?
C130 P3 C129 N9 -72.2(4) . . . . ?
C130 P3 C136 C137 -160.2(3) . . . . ?
C130 P3 C136 C141 77.4(3) . . . . ?
C130 C131 C132 C133 54.4(5) . . . . ?
C131 C130 C135 C134 52.8(5) . . . . ?
C131 C132 C133 C134 -57.8(5) . . . . ?
C132 C133 C134 C135 58.1(5) . . . . ?
C133 C134 C135 C130 -56.3(5) . . . . ?
C135 C130 C131 C132 -51.7(5) . . . . ?
C136 P3 C129 Bi3 6.7(12) . . . . ?
C136 P3 C129 O6 8.6(4) . . . . ?
C136 P3 C129 N9 -179.5(4) . . . . ?
C136 P3 C130 C131 -142.4(3) . . . . ?
C136 P3 C130 C135 89.0(3) . . . . ?
C136 C137 C138 C139 54.4(6) . . . . ?
C137 C136 C141 C140 53.1(5) . . . . ?
C137 C138 C139 C140 -52.8(6) . . . . ?
C138 C139 C140 C141 52.2(6) . . . . ?
C139 C140 C141 C136 -53.1(6) . . . . ?
C141 C136 C137 C138 -53.8(5) . . . . ?
Bi2 O4 C82 P2 -174.27(18) . . . . ?
Bi2 O4 C82 N6 7.4(4) . . . . ?
Bi2 N4 C48 C49 106.3(3) . . . . ?
Bi2 N4 C48 C53 -74.5(4) . . . . ?
Bi2 N5 C65 C64 -117.9(3) . . . . ?
Bi2 N5 C65 C66 63.2(4) . . . . ?
Bi2 N6 C76 C77 111.2(5) . . . . ?
Bi2 N6 C76 C81 -65.1(7) . . . . ?
Bi2 N6 C82 P2 175.9(3) . . . . ?
Bi2 N6 C82 O4 -5.9(3) . . . . ?
P2 C83 C84 C85 -168.0(3) . . . . ?
P2 C83 C88 C87 169.9(3) . . . . ?
P2 C89 C90 C91 178.5(3) . . . . ?
P2 C89 C94 C93 179.9(3) . . . . ?
Si3 N4 C48 C49 -83.5(4) . . . . ?
Si3 N4 C48 C53 95.8(4) . . . . ?
Si4 N5 C65 C64 84.9(4) . . . . ?
Si4 N5 C65 C66 -94.0(4) . . . . ?
O3 Si3 N4 Bi2 49.7(2) . . . . ?
O3 Si3 N4 C48 -119.7(3) . . . . ?
O3 Si4 N5 Bi2 38.1(2) . . . . ?
O3 Si4 N5 C65 -167.2(3) . . . . ?
N4 Si3 O3 Si4 -42.5(4) . . . . ?
N4 C48 C49 C50 177.3(4) . . . . ?
N4 C48 C49 C54 -1.0(6) . . . . ?
N4 C48 C53 C52 -177.5(4) . . . . ?
N4 C48 C53 C57 -1.7(6) . . . . ?
N5 Si4 O3 Si3 -1.1(4) . . . . ?
N5 C65 C66 C67 -179.5(4) . . . . ?
N5 C65 C66 C70 -1.6(6) . . . . ?
N6 C76 C77 C78 -177.5(4) . . . . ?
N6 C76 C81 C80 179.9(4) . . . . ?
C48 C49 C50 C51 1.4(6) . . . . ?
C48 C49 C54 C55 114.3(5) . . . . ?
C48 C49 C54 C56 -121.0(4) . . . . ?
C48 C53 C57 C58 123.7(4) . . . . ?
C48 C53 C57 C59 -110.5(5) . . . . ?
C49 C48 C53 C52 1.7(6) . . . . ?
C49 C48 C53 C57 177.6(4) . . . . ?
C49 C50 C51 C52 -0.7(7) . . . . ?
C50 C49 C54 C55 -64.0(6) . . . . ?
C50 C49 C54 C56 60.7(5) . . . . ?
C50 C51 C52 C53 0.4(7) . . . . ?
C51 C52 C53 C48 -1.0(7) . . . . ?
C51 C52 C53 C57 -177.0(4) . . . . ?
C52 C53 C57 C58 -60.5(5) . . . . ?
C52 C53 C57 C59 65.3(5) . . . . ?
C53 C48 C49 C50 -1.9(6) . . . . ?
C53 C48 C49 C54 179.8(4) . . . . ?
C54 C49 C50 C51 179.7(4) . . . . ?
C60 Si3 O3 Si4 76.5(4) . . . . ?
C60 Si3 N4 Bi2 -68.2(3) . . . . ?
C60 Si3 N4 C48 122.5(3) . . . . ?
C61 Si3 O3 Si4 -161.3(3) . . . . ?
C61 Si3 N4 Bi2 166.4(2) . . . . ?
C61 Si3 N4 C48 -2.9(4) . . . . ?
C62 Si4 O3 Si3 121.8(4) . . . . ?
C62 Si4 N5 Bi2 -82.5(2) . . . . ?
C62 Si4 N5 C65 72.2(3) . . . . ?
C63 Si4 O3 Si3 -124.9(3) . . . . ?
C63 Si4 N5 Bi2 156.5(2) . . . . ?
C63 Si4 N5 C65 -48.8(3) . . . . ?
C64 C65 C66 C67 1.6(6) . . . . ?
C64 C65 C66 C70 179.6(4) . . . . ?
C65 C64 C69 C68 0.1(6) . . . . ?
C65 C64 C73 C74 106.0(4) . . . . ?
C65 C64 C73 C75 -131.2(4) . . . . ?
C65 C66 C67 C68 -1.0(7) . . . . ?
C65 C66 C70 C71 -111.9(5) . . . . ?
C65 C66 C70 C72 124.8(5) . . . . ?
C66 C67 C68 C69 -0.1(7) . . . . ?
C67 C66 C70 C71 66.2(5) . . . . ?
C67 C66 C70 C72 -57.1(6) . . . . ?
C67 C68 C69 C64 0.5(7) . . . . ?
C69 C64 C65 N5 180.0(4) . . . . ?
C69 C64 C65 C66 -1.1(6) . . . . ?
C69 C64 C73 C74 -72.4(5) . . . . ?
C69 C64 C73 C75 50.4(5) . . . . ?
C70 C66 C67 C68 -179.1(4) . . . . ?
C73 C64 C65 N5 1.6(6) . . . . ?
C73 C64 C65 C66 -179.5(4) . . . . ?
C73 C64 C69 C68 178.5(4) . . . . ?
C76 N6 C82 Bi2 -176.6(4) . . . . ?
C76 N6 C82 P2 -0.7(6) . . . . ?
C76 N6 C82 O4 177.5(4) . . . . ?
C76 C77 C78 C79 -1.3(7) . . . . ?
C77 C76 C81 C80 3.5(7) . . . . ?
C77 C78 C79 C80 1.6(8) . . . . ?
C78 C79 C80 C81 0.8(8) . . . . ?
C79 C80 C81 C76 -3.3(7) . . . . ?
C81 C76 C77 C78 -1.2(6) . . . . ?
C82 P2 C83 C84 162.2(3) . . . . ?
C82 P2 C83 C88 -67.7(3) . . . . ?
C82 P2 C89 C90 164.1(3) . . . . ?
C82 P2 C89 C94 -75.5(3) . . . . ?
C82 N6 C76 C77 -76.0(5) . . . . ?
C82 N6 C76 C81 107.7(5) . . . . ?
C83 P2 C82 Bi2 96.7(8) . . . . ?
C83 P2 C82 O4 114.3(3) . . . . ?
C83 P2 C82 N6 -67.5(4) . . . . ?
C83 P2 C89 C90 63.0(3) . . . . ?
C83 P2 C89 C94 -176.6(3) . . . . ?
C83 C84 C85 C86 -56.2(5) . . . . ?
C84 C83 C88 C87 -58.6(5) . . . . ?
C84 C85 C86 C87 54.3(5) . . . . ?
C85 C86 C87 C88 -53.9(5) . . . . ?
C86 C87 C88 C83 55.9(5) . . . . ?
C88 C83 C84 C85 58.4(4) . . . . ?
C89 P2 C82 Bi2 -11.1(8) . . . . ?
C89 P2 C82 O4 6.4(3) . . . . ?
C89 P2 C82 N6 -175.4(3) . . . . ?
C89 P2 C83 C84 -94.5(3) . . . . ?
C89 P2 C83 C88 35.6(3) . . . . ?
C89 C90 C91 C92 -56.5(5) . . . . ?
C90 C89 C94 C93 -58.6(4) . . . . ?
C90 C91 C92 C93 55.0(5) . . . . ?
C91 C92 C93 C94 -55.5(5) . . . . ?
C92 C93 C94 C89 58.0(5) . . . . ?
C94 C89 C90 C91 57.6(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound-7-RJS04-191
_database_code_depnum_ccdc_archive 'CCDC 1446892'
_audit_update_record             
;
2016-01-12 deposited with the CCDC.
2017-01-27 downloaded from the CCDC.
;

_audit_creation_date             2015-10-19T08:35:16-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C19 H28 N O P'
_chemical_formula_sum            'C19 H28 N O P'
_chemical_formula_weight         317.39

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.87859(7)
_cell_length_b                   18.69702(10)
_cell_length_c                   37.4280(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.5776(5)
_cell_angle_gamma                90
_cell_volume                     8886.72(8)
_cell_formula_units_Z            20
_cell_measurement_temperature    120.01(10)
_cell_measurement_reflns_used    55732
_cell_measurement_theta_min      4.18
_cell_measurement_theta_max      71.666
_cell_measurement_wavelength     1.54184

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       needle
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_size_max          0.3716
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.0844
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3440
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 1 14 0.1804
0 5 22 0.1549
6 2 -19 0.035
7 0 10 0.1691
5 -7 10 0.1465
-1 -12 3 0.038
-6 -4 17 0.0507
-5 8 14 0.0634
2 -12 -5 0.0514
6 -5 11 0.1667
-5 7 -10 0.1642
-1 -12 3 0.0533
1 12 -3 0.042
-6 2 18 0.059
-5 -1 -16 0.1845
6 -2 -19 0.0332
-4 -9 13 0.0462
3 -11 -7 0.0363


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.368
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
        (compiled Feb  9 2015,16:26:32)
Numerical absorption correction based on gaussian integration over
                        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.858
_exptl_absorpt_correction_T_max  0.954

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed X-ray tube'
_diffrn_ambient_temperature      120.01(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0856
_diffrn_orient_matrix_ub_11      -0.0473936
_diffrn_orient_matrix_ub_12      -0.0320461
_diffrn_orient_matrix_ub_13      0.0316348
_diffrn_orient_matrix_ub_21      0.0223386
_diffrn_orient_matrix_ub_22      -0.0759056
_diffrn_orient_matrix_ub_23      -0.0128454
_diffrn_orient_matrix_ub_31      0.109378
_diffrn_orient_matrix_ub_32      0.0016199
_diffrn_orient_matrix_ub_33      0.0240202
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_number            61225
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.2084
_diffrn_reflns_theta_max         71.6759
_diffrn_reflns_theta_full        66.9682
_diffrn_measured_fraction_theta_full 0.9993
_diffrn_measured_fraction_theta_max 0.9963
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.996
_reflns_number_total             17290
_reflns_number_gt                15724
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
        (compiled Feb  9 2015,16:26:32)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
        (compiled Feb  9 2015,16:26:32)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
        (compiled Feb  9 2015,16:26:32)
;
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1010P)²+3.2862P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         17290
_refine_ls_number_parameters     1103
_refine_ls_number_restraints     234
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0504
_refine_ls_wR_factor_ref         0.1454
_refine_ls_wR_factor_gt          0.1399
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.857
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.077

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 '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'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P -0.01091(3) 0.82500(2) 0.15087(2) 0.01835(10) Uani 1 d . .
P2 P 0.26867(3) 0.65294(2) 0.24458(2) 0.01607(9) Uani 1 d . .
P3 P 0.38322(3) 0.83594(2) -0.05161(2) 0.01719(10) Uani 1 d . .
P4 P 0.67828(3) 0.65944(2) 0.04587(2) 0.01914(10) Uani 1 d . .
P5 P 0.89678(3) 0.33946(2) 0.15888(2) 0.01940(10) Uani 1 d . .
O1 O -0.20792(8) 0.76633(6) 0.12925(3) 0.0237(2) Uani 1 d . .
O2 O 0.07715(8) 0.72187(6) 0.23265(3) 0.0217(2) Uani 1 d . .
O3 O 0.19212(8) 0.76922(6) -0.07270(3) 0.0220(2) Uani 1 d . .
O4 O 0.48349(8) 0.72394(6) 0.03065(3) 0.0228(2) Uani 1 d . .
O5 O 1.09126(8) 0.27628(6) 0.18004(3) 0.0234(2) Uani 1 d . .
N1 N -0.11145(9) 0.71829(6) 0.18025(3) 0.0175(2) Uani 1 d . .
H1N H -0.0546(15) 0.7197(9) 0.1940(5) 0.019(4) Uiso 1 d . .
N2 N 0.19770(9) 0.76724(6) 0.27852(3) 0.0154(2) Uani 1 d . .
H2N H 0.2565(17) 0.7618(10) 0.2887(5) 0.024(5) Uiso 1 d . .
N3 N 0.28937(9) 0.72860(6) -0.02012(3) 0.0154(2) Uani 1 d . .
H3N H 0.3453(16) 0.7323(10) -0.0076(5) 0.020(5) Uiso 1 d . .
N4 N 0.59534(10) 0.77052(6) 0.07862(3) 0.0181(2) Uani 1 d . .
H4N H 0.6533(17) 0.7655(10) 0.0905(5) 0.026(5) Uiso 1 d . .
N5 N 0.98788(10) 0.22702(7) 0.13077(3) 0.0210(3) Uani 1 d . .
H5N H 0.9321(15) 0.2313(10) 0.1180(5) 0.020(4) Uiso 1 d . .
C1 C -0.12682(11) 0.76379(7) 0.15163(4) 0.0172(3) Uani 1 d . .
C2 C -0.18403(11) 0.66958(7) 0.19121(4) 0.0176(3) Uani 1 d . .
C3 C -0.27606(12) 0.64790(8) 0.16890(4) 0.0229(3) Uani 1 d . .
H3 H -0.2928 0.6654 0.1448 0.028 Uiso 1 calc . .
C4 C -0.34336(13) 0.60035(9) 0.18228(4) 0.0274(3) Uani 1 d . .
H4 H -0.4066 0.586 0.1672 0.033 Uiso 1 calc . .
C5 C -0.31974(14) 0.57359(9) 0.21722(5) 0.0312(4) Uani 1 d . .
H5 H -0.3663 0.5412 0.2261 0.037 Uiso 1 calc . .
C6 C -0.22751(15) 0.59471(10) 0.23904(5) 0.0347(4) Uani 1 d . .
H6 H -0.2105 0.5764 0.263 0.042 Uiso 1 calc . .
C7 C -0.15961(13) 0.64236(9) 0.22627(4) 0.0279(3) Uani 1 d . .
H7 H -0.0963 0.6565 0.2415 0.033 Uiso 1 calc . .
C8 C -0.07561(12) 0.90775(8) 0.16449(4) 0.0220(3) Uani 1 d . .
H8 H -0.1077 0.8942 0.1861 0.026 Uiso 1 calc . .
C9 C -0.16494(12) 0.93936(8) 0.13717(4) 0.0241(3) Uani 1 d . .
H9A H -0.2187 0.9021 0.1296 0.029 Uiso 1 calc . .
H9B H -0.1371 0.9555 0.1154 0.029 Uiso 1 calc . .
C10 C -0.21578(13) 1.00251(9) 0.15362(5) 0.0295(3) Uani 1 d . .
H10A H -0.2485 0.9856 0.1742 0.035 Uiso 1 calc . .
H10B H -0.2719 1.0231 0.1352 0.035 Uiso 1 calc . .
C11 C -0.13432(15) 1.06023(9) 0.16681(5) 0.0352(4) Uani 1 d . .
H11A H -0.1069 1.0806 0.1458 0.042 Uiso 1 calc . .
H11B H -0.1684 1.0993 0.1785 0.042 Uiso 1 calc . .
C12 C -0.04385(16) 1.02986(10) 0.19357(5) 0.0382(4) Uani 1 d . .
H12A H -0.07 1.015 0.2159 0.046 Uiso 1 calc . .
H12B H 0.01 1.0675 0.2003 0.046 Uiso 1 calc . .
C13 C 0.00693(13) 0.96536(9) 0.17775(5) 0.0316(4) Uani 1 d . .
H13A H 0.0409 0.9813 0.1573 0.038 Uiso 1 calc . .
H13B H 0.0621 0.9448 0.1965 0.038 Uiso 1 calc . .
C14 C -0.01788(11) 0.82924(8) 0.10114(4) 0.0194(3) Uani 1 d . .
H14 H -0.0905 0.8438 0.0896 0.023 Uiso 1 calc . .
C15 C 0.06191(12) 0.88431(8) 0.09175(4) 0.0242(3) Uani 1 d . .
H15A H 0.04 0.9327 0.0982 0.029 Uiso 1 calc . .
H15B H 0.1318 0.8743 0.1063 0.029 Uiso 1 calc . .
C16 C 0.07064(14) 0.88260(9) 0.05170(5) 0.0308(4) Uani 1 d . .
H16A H 0.1257 0.9167 0.0471 0.037 Uiso 1 calc . .
H16B H 0.0029 0.898 0.0372 0.037 Uiso 1 calc . .
C17 C 0.09792(15) 0.80807(10) 0.03971(5) 0.0362(4) Uani 1 d . .
H17A H 0.1684 0.7941 0.0526 0.043 Uiso 1 calc . .
H17B H 0.1002 0.8083 0.0134 0.043 Uiso 1 calc . .
C18 C 0.01612(15) 0.75397(10) 0.04776(5) 0.0341(4) Uani 1 d . .
H18A H -0.053 0.7655 0.033 0.041 Uiso 1 calc . .
H18B H 0.0367 0.7055 0.0408 0.041 Uiso 1 calc . .
C19 C 0.00597(13) 0.75431(8) 0.08778(5) 0.0260(3) Uani 1 d . .
H19A H 0.0724 0.7366 0.1022 0.031 Uiso 1 calc . .
H19B H -0.0512 0.7212 0.0917 0.031 Uiso 1 calc . .
C20 C 0.16537(10) 0.72085(7) 0.25116(4) 0.0147(3) Uani 1 d . .
C21 C 0.13990(11) 0.82355(7) 0.29104(4) 0.0163(3) Uani 1 d . .
C22 C 0.04621(12) 0.85007(8) 0.27149(4) 0.0223(3) Uani 1 d . .
H22 H 0.0175 0.8303 0.2486 0.027 Uiso 1 calc . .
C23 C -0.00457(13) 0.90590(8) 0.28606(5) 0.0275(3) Uani 1 d . .
H23 H -0.0687 0.9239 0.2729 0.033 Uiso 1 calc . .
C24 C 0.03608(13) 0.93585(8) 0.31929(5) 0.0285(3) Uani 1 d . .
H24 H 0.0002 0.9738 0.3289 0.034 Uiso 1 calc . .
C25 C 0.12986(14) 0.90967(9) 0.33832(5) 0.0301(4) Uani 1 d . .
H25 H 0.159 0.9302 0.361 0.036 Uiso 1 calc . .
C26 C 0.18146(12) 0.85369(8) 0.32441(4) 0.0240(3) Uani 1 d . .
H26 H 0.2455 0.8358 0.3377 0.029 Uiso 1 calc . .
C27 C 0.18732(11) 0.57009(7) 0.24442(4) 0.0176(3) Uani 1 d . .
H27 H 0.142 0.565 0.2201 0.021 Uiso 1 calc . .
C28 C 0.11691(13) 0.57184(8) 0.27352(4) 0.0241(3) Uani 1 d . .
H28A H 0.0663 0.6119 0.2685 0.029 Uiso 1 calc . .
H28B H 0.1608 0.5803 0.2975 0.029 Uiso 1 calc . .
C29 C 0.05640(13) 0.50149(8) 0.27450(5) 0.0276(3) Uani 1 d . .
H29A H 0.0122 0.5041 0.2937 0.033 Uiso 1 calc . .
H29B H 0.0093 0.4945 0.251 0.033 Uiso 1 calc . .
C30 C 0.13092(14) 0.43816(8) 0.28175(4) 0.0273(3) Uani 1 d . .
H30A H 0.0898 0.3933 0.2812 0.033 Uiso 1 calc . .
H30B H 0.1741 0.4429 0.3061 0.033 Uiso 1 calc . .
C31 C 0.20259(14) 0.43491(8) 0.25326(5) 0.0296(4) Uani 1 d . .
H31A H 0.1599 0.4242 0.2293 0.036 Uiso 1 calc . .
H31B H 0.2542 0.3957 0.2593 0.036 Uiso 1 calc . .
C32 C 0.26139(13) 0.50544(8) 0.25106(5) 0.0282(3) Uani 1 d . .
H32A H 0.3032 0.5023 0.2312 0.034 Uiso 1 calc . .
H32B H 0.311 0.5127 0.274 0.034 Uiso 1 calc . .
C33 C 0.26317(11) 0.67076(7) 0.19543(4) 0.0181(3) Uani 1 d . .
H33 H 0.1878 0.6704 0.1834 0.022 Uiso 1 calc . .
C34 C 0.32237(16) 0.61362(9) 0.17775(5) 0.0331(4) Uani 1 d . .
H34A H 0.2884 0.5666 0.1796 0.04 Uiso 1 calc . .
H34B H 0.3957 0.6105 0.1908 0.04 Uiso 1 calc . .
C35 C 0.3232(2) 0.63092(10) 0.13787(5) 0.0447(5) Uani 1 d . .
H35A H 0.3639 0.5939 0.1273 0.054 Uiso 1 calc . .
H35B H 0.2502 0.6301 0.1245 0.054 Uiso 1 calc . .
C36 C 0.37187(16) 0.70418(10) 0.13353(5) 0.0386(4) Uani 1 d . .
H36A H 0.4467 0.7039 0.1452 0.046 Uiso 1 calc . .
H36B H 0.3688 0.7148 0.1075 0.046 Uiso 1 calc . .
C37 C 0.31288(14) 0.76144(9) 0.15077(5) 0.0294(4) Uani 1 d . .
H37A H 0.2401 0.765 0.1373 0.035 Uiso 1 calc . .
H37B H 0.3478 0.8082 0.149 0.035 Uiso 1 calc . .
C38 C 0.30921(12) 0.74505(8) 0.19053(4) 0.0235(3) Uani 1 d . .
H38A H 0.2658 0.7817 0.2002 0.028 Uiso 1 calc . .
H38B H 0.3814 0.7477 0.2046 0.028 Uiso 1 calc . .
C39 C 0.27185(11) 0.77127(7) -0.04974(4) 0.0155(3) Uani 1 d . .
C40 C 0.22317(11) 0.67528(7) -0.00933(4) 0.0160(3) Uani 1 d . .
C41 C 0.12529(13) 0.65738(8) -0.02907(4) 0.0245(3) Uani 1 d . .
H41 H 0.0992 0.6814 -0.0511 0.029 Uiso 1 calc . .
C42 C 0.06604(14) 0.60390(9) -0.01614(5) 0.0303(4) Uani 1 d . .
H42 H -0.001 0.5918 -0.0295 0.036 Uiso 1 calc . .
C43 C 0.10280(14) 0.56803(9) 0.01575(4) 0.0294(4) Uani 1 d . .
H43 H 0.0617 0.5315 0.0242 0.035 Uiso 1 calc . .
C44 C 0.20029(14) 0.58603(9) 0.03523(4) 0.0304(4) Uani 1 d . .
H44 H 0.2264 0.5617 0.0572 0.037 Uiso 1 calc . .
C45 C 0.26009(13) 0.63951(9) 0.02287(4) 0.0251(3) Uani 1 d . .
H45 H 0.3267 0.6518 0.0365 0.03 Uiso 1 calc . .
C46 C 0.38308(11) 0.82819(7) -0.10113(4) 0.0174(3) Uani 1 d . .
H46 H 0.3109 0.8398 -0.1143 0.021 Uiso 1 calc . .
C47 C 0.41072(12) 0.75161(8) -0.11093(4) 0.0230(3) Uani 1 d . .
H47A H 0.479 0.7378 -0.0962 0.028 Uiso 1 calc . .
H47B H 0.3562 0.7184 -0.105 0.028 Uiso 1 calc . .
C48 C 0.41797(14) 0.74470(9) -0.15114(5) 0.0308(4) Uani 1 d . .
H48A H 0.4408 0.6956 -0.1561 0.037 Uiso 1 calc . .
H48B H 0.3474 0.7526 -0.1657 0.037 Uiso 1 calc . .
C49 C 0.49523(15) 0.79831(10) -0.16253(5) 0.0339(4) Uani 1 d . .
H49A H 0.4942 0.7946 -0.189 0.041 Uiso 1 calc . .
H49B H 0.5673 0.7869 -0.1501 0.041 Uiso 1 calc . .
C50 C 0.46705(15) 0.87438(9) -0.15310(5) 0.0305(4) Uani 1 d . .
H50A H 0.3981 0.8875 -0.1675 0.037 Uiso 1 calc . .
H50B H 0.5206 0.9078 -0.1595 0.037 Uiso 1 calc . .
C51 C 0.46158(12) 0.88176(8) -0.11283(4) 0.0224(3) Uani 1 d . .
H51A H 0.4398 0.931 -0.1078 0.027 Uiso 1 calc . .
H51B H 0.5323 0.8734 -0.0985 0.027 Uiso 1 calc . .
C52 C 0.30904(12) 0.92186(8) -0.04935(4) 0.0207(3) Uani 1 d . .
H52 H 0.2712 0.9335 -0.0742 0.025 Uiso 1 calc . .
C53 C 0.38839(13) 0.98187(9) -0.03711(5) 0.0311(4) Uani 1 d . .
H53A H 0.439 0.9852 -0.0543 0.037 Uiso 1 calc . .
H53B H 0.4285 0.97 -0.0129 0.037 Uiso 1 calc . .
C54 C 0.33389(15) 1.05449(9) -0.03525(5) 0.0351(4) Uani 1 d . .
H54A H 0.3872 1.0911 -0.0259 0.042 Uiso 1 calc . .
H54B H 0.3004 1.069 -0.0599 0.042 Uiso 1 calc . .
C55 C 0.25073(15) 1.05121(9) -0.01078(5) 0.0330(4) Uani 1 d . .
H55A H 0.2129 1.0974 -0.0118 0.04 Uiso 1 calc . .
H55B H 0.2853 1.0431 0.0146 0.04 Uiso 1 calc . .
C56 C 0.17234(13) 0.99112(9) -0.02257(5) 0.0289(3) Uani 1 d . .
H56A H 0.1324 1.0021 -0.0469 0.035 Uiso 1 calc . .
H56B H 0.1216 0.9881 -0.0055 0.035 Uiso 1 calc . .
C57 C 0.22840(13) 0.91891(8) -0.02371(4) 0.0246(3) Uani 1 d . .
H57A H 0.2644 0.9063 0.001 0.029 Uiso 1 calc . .
H57B H 0.1758 0.8813 -0.0319 0.029 Uiso 1 calc . .
C58 C 0.56894(11) 0.72433(7) 0.05083(4) 0.0175(3) Uani 1 d . .
C59 C 0.53317(11) 0.82584(7) 0.08999(4) 0.0169(3) Uani 1 d . .
C60 C 0.44477(13) 0.85451(9) 0.06831(4) 0.0259(3) Uani 1 d . .
H60 H 0.4217 0.8364 0.0446 0.031 Uiso 1 calc . .
C61 C 0.39037(14) 0.91010(9) 0.08175(5) 0.0296(4) Uani 1 d . .
H61 H 0.3294 0.9293 0.0671 0.036 Uiso 1 calc . .
C62 C 0.42362(13) 0.93781(8) 0.11602(5) 0.0262(3) Uani 1 d . .
H62 H 0.3863 0.976 0.1248 0.031 Uiso 1 calc . .
C63 C 0.51172(13) 0.90926(9) 0.13731(4) 0.0279(3) Uani 1 d . .
H63 H 0.5353 0.9281 0.1608 0.034 Uiso 1 calc . .
C64 C 0.56597(12) 0.85342(9) 0.12460(4) 0.0226(3) Uani 1 d . .
H64 H 0.626 0.8338 0.1396 0.027 Uiso 1 calc . .
C65 C 0.67294(12) 0.67455(8) -0.00347(4) 0.0238(3) Uani 1 d . .
H65 H 0.5989 0.6672 -0.0161 0.029 Uiso 1 calc . .
C66 C 0.70553(14) 0.75207(9) -0.00946(5) 0.0298(4) Uani 1 d . .
H66A H 0.6538 0.7849 -0.0014 0.036 Uiso 1 calc . .
H66B H 0.775 0.7615 0.0056 0.036 Uiso 1 calc . .
C67 C 0.71217(15) 0.76757(11) -0.04900(5) 0.0408(4) Uani 1 d . .
H67A H 0.6408 0.7649 -0.0636 0.049 Uiso 1 calc . .
H67B H 0.7391 0.8167 -0.0511 0.049 Uiso 1 calc . .
C68 C 0.78391(19) 0.71484(13) -0.06382(6) 0.0498(5) Uani 1 d . .
H68A H 0.7828 0.7243 -0.0899 0.06 Uiso 1 calc . .
H68B H 0.8571 0.7212 -0.0511 0.06 Uiso 1 calc . .
C69 C 0.7483(2) 0.63871(13) -0.05877(6) 0.0555(6) Uani 1 d . .
H69A H 0.7972 0.6051 -0.0679 0.067 Uiso 1 calc . .
H69B H 0.6773 0.6315 -0.0732 0.067 Uiso 1 calc . .
C70 C 0.74505(18) 0.62218(10) -0.01910(5) 0.0398(4) Uani 1 d . .
H70A H 0.8171 0.6253 -0.005 0.048 Uiso 1 calc . .
H70B H 0.7192 0.5728 -0.017 0.048 Uiso 1 calc . .
C77 C 1.00888(11) 0.27431(7) 0.15837(4) 0.0185(3) Uani 1 d . .
C78 C 1.05494(12) 0.17397(7) 0.11991(4) 0.0204(3) Uani 1 d . .
C79 C 1.14170(16) 0.14631(10) 0.14223(5) 0.0404(5) Uani 1 d . .
H79 H 1.1601 0.1628 0.1665 0.048 Uiso 1 calc . .
C80 C 1.20214(18) 0.09394(12) 0.12883(6) 0.0507(6) Uani 1 d . .
H80 H 1.2627 0.0756 0.1441 0.061 Uiso 1 calc . .
C81 C 1.17611(14) 0.06827(9) 0.09414(5) 0.0334(4) Uani 1 d . .
H81 H 1.218 0.0325 0.0855 0.04 Uiso 1 calc . .
C82 C 1.08890(14) 0.09500(10) 0.07221(5) 0.0343(4) Uani 1 d . .
H82 H 1.0696 0.0771 0.0483 0.041 Uiso 1 calc . .
C83 C 1.02875(13) 0.14792(10) 0.08471(5) 0.0322(4) Uani 1 d . .
H83 H 0.9691 0.1666 0.0691 0.039 Uiso 1 calc . .
C84 C 0.89827(12) 0.34159(8) 0.20882(4) 0.0220(3) Uani 1 d . .
H84 H 0.9679 0.3605 0.2209 0.026 Uiso 1 calc . .
C85 C 0.88264(13) 0.26664(9) 0.22359(5) 0.0285(3) Uani 1 d . .
H85A H 0.9426 0.2358 0.2201 0.034 Uiso 1 calc . .
H85B H 0.8176 0.2453 0.2099 0.034 Uiso 1 calc . .
C86 C 0.87450(14) 0.26920(10) 0.26397(5) 0.0330(4) Uani 1 d . .
H86A H 0.8616 0.2204 0.2725 0.04 Uiso 1 calc . .
H86B H 0.9421 0.2863 0.2779 0.04 Uiso 1 calc . .
C87 C 0.78589(13) 0.31845(9) 0.27108(4) 0.0285(3) Uani 1 d . .
H87A H 0.7175 0.2994 0.2587 0.034 Uiso 1 calc . .
H87B H 0.7842 0.3202 0.2974 0.034 Uiso 1 calc . .
C88 C 0.80225(13) 0.39331(9) 0.25728(4) 0.0284(3) Uani 1 d . .
H88A H 0.8672 0.414 0.2713 0.034 Uiso 1 calc . .
H88B H 0.7423 0.4241 0.2609 0.034 Uiso 1 calc . .
C89 C 0.81127(13) 0.39212(8) 0.21703(4) 0.0256(3) Uani 1 d . .
H89A H 0.8261 0.4411 0.2092 0.031 Uiso 1 calc . .
H89B H 0.7431 0.3769 0.2028 0.031 Uiso 1 calc . .
C71 C 0.60369(13) 0.57434(8) 0.04750(4) 0.0220(3) Uani 0.49(3) d A 1
H71 H 0.5499 0.5701 0.025 0.026 Uiso 0.49(3) calc A 1
C72 C 0.6794(10) 0.5114(6) 0.0495(5) 0.035(2) Uani 0.49(3) d A 1
H72A H 0.7396 0.5207 0.0691 0.042 Uiso 0.49(3) calc A 1
H72B H 0.7074 0.5088 0.0265 0.042 Uiso 0.49(3) calc A 1
C73 C 0.6322(12) 0.4390(6) 0.0564(5) 0.046(3) Uani 0.49(3) d A 1
H73A H 0.5834 0.4237 0.0344 0.055 Uiso 0.49(3) calc A 1
H73B H 0.6892 0.403 0.0614 0.055 Uiso 0.49(3) calc A 1
C74 C 0.5733(14) 0.4423(8) 0.0882(4) 0.037(3) Uani 0.49(3) d A 1
H74A H 0.6245 0.4484 0.1108 0.045 Uiso 0.49(3) calc A 1
H74B H 0.5359 0.3965 0.0899 0.045 Uiso 0.49(3) calc A 1
C75 C 0.4944(11) 0.5032(7) 0.0848(5) 0.037(3) Uani 0.49(3) d A 1
H75A H 0.4602 0.5044 0.1066 0.044 Uiso 0.49(3) calc A 1
H75B H 0.4391 0.4948 0.0635 0.044 Uiso 0.49(3) calc A 1
C76 C 0.5479(14) 0.5752(7) 0.0807(4) 0.025(2) Uani 0.49(3) d A 1
H76A H 0.5998 0.5852 0.1027 0.03 Uiso 0.49(3) calc A 1
H76B H 0.4945 0.6137 0.0779 0.03 Uiso 0.49(3) calc A 1
C71A C 0.60369(13) 0.57434(8) 0.04750(4) 0.0220(3) Uani 0.51(3) d A 2
H71A H 0.5597 0.5657 0.0232 0.026 Uiso 0.51(3) calc A 2
C72A C 0.6835(9) 0.5115(6) 0.0563(4) 0.036(2) Uani 0.51(3) d A 2
H72C H 0.7297 0.5089 0.0377 0.044 Uiso 0.51(3) calc A 2
H72D H 0.7282 0.5196 0.0801 0.044 Uiso 0.51(3) calc A 2
C73A C 0.6215(13) 0.4403(5) 0.0569(4) 0.048(3) Uani 0.51(3) d A 2
H73C H 0.5777 0.4325 0.0329 0.058 Uiso 0.51(3) calc A 2
H73D H 0.6719 0.4001 0.0617 0.058 Uiso 0.51(3) calc A 2
C74A C 0.5513(12) 0.4410(7) 0.0857(4) 0.030(2) Uani 0.51(3) d A 2
H74C H 0.5121 0.3954 0.0853 0.037 Uiso 0.51(3) calc A 2
H74D H 0.5945 0.4468 0.11 0.037 Uiso 0.51(3) calc A 2
C75A C 0.4751(10) 0.5030(6) 0.0777(4) 0.0285(18) Uani 0.51(3) d A 2
H75C H 0.4303 0.5056 0.0967 0.034 Uiso 0.51(3) calc A 2
H75D H 0.4287 0.4947 0.0542 0.034 Uiso 0.51(3) calc A 2
C76A C 0.5328(12) 0.5740(7) 0.0762(4) 0.025(2) Uani 0.51(3) d A 2
H76C H 0.4804 0.613 0.071 0.03 Uiso 0.51(3) calc A 2
H76D H 0.5759 0.5836 0.1002 0.03 Uiso 0.51(3) calc A 2
C90 C 0.96983(13) 0.42332(8) 0.15163(4) 0.0246(3) Uani 0.642(14) d B 1
H90 H 1.0136 0.4386 0.175 0.03 Uiso 0.642(14) calc B 1
C91 C 0.8815(5) 0.4807(3) 0.13924(19) 0.0392(12) Uani 0.642(14) d B 1
H91A H 0.837 0.465 0.1164 0.047 Uiso 0.642(14) calc B 1
H91B H 0.836 0.4856 0.158 0.047 Uiso 0.642(14) calc B 1
C92 C 0.9333(6) 0.5538(3) 0.13331(17) 0.0422(13) Uani 0.642(14) d B 1
H92A H 0.8777 0.589 0.1243 0.051 Uiso 0.642(14) calc B 1
H92B H 0.9719 0.5714 0.1568 0.051 Uiso 0.642(14) calc B 1
C93 C 1.0072(8) 0.5480(5) 0.1070(3) 0.051(3) Uani 0.642(14) d B 1
H93A H 1.0426 0.5946 0.1054 0.061 Uiso 0.642(14) calc B 1
H93B H 0.9671 0.5366 0.0828 0.061 Uiso 0.642(14) calc B 1
C94 C 1.0893(7) 0.4909(4) 0.1179(3) 0.054(2) Uani 0.642(14) d B 1
H94A H 1.1343 0.5048 0.1409 0.065 Uiso 0.642(14) calc B 1
H94B H 1.1347 0.4869 0.0991 0.065 Uiso 0.642(14) calc B 1
C95 C 1.0379(7) 0.4178(5) 0.1227(2) 0.0326(17) Uani 0.642(14) d B 1
H95A H 0.9945 0.403 0.0995 0.039 Uiso 0.642(14) calc B 1
H95B H 1.0933 0.3813 0.1296 0.039 Uiso 0.642(14) calc B 1
C90A C 0.96983(13) 0.42332(8) 0.15163(4) 0.0246(3) Uani 0.358(14) d B 2
H90A H 1.0314 0.4254 0.1718 0.03 Uiso 0.358(14) calc B 2
C91A C 0.9154(9) 0.4934(4) 0.1517(3) 0.0313(19) Uani 0.358(14) d B 2
H91C H 0.8981 0.5015 0.1762 0.038 Uiso 0.358(14) calc B 2
H91D H 0.8482 0.4908 0.1346 0.038 Uiso 0.358(14) calc B 2
C92A C 0.9783(11) 0.5583(4) 0.1416(3) 0.043(2) Uani 0.358(14) d B 2
H92C H 0.9348 0.6021 0.1412 0.052 Uiso 0.358(14) calc B 2
H92D H 1.0422 0.5649 0.16 0.052 Uiso 0.358(14) calc B 2
C93A C 1.0100(10) 0.5475(7) 0.1045(3) 0.023(3) Uani 0.358(14) d B 2
H93C H 1.0498 0.5894 0.0979 0.028 Uiso 0.358(14) calc B 2
H93D H 0.9469 0.5408 0.0858 0.028 Uiso 0.358(14) calc B 2
C94A C 1.0788(10) 0.4805(7) 0.1078(3) 0.030(2) Uani 0.358(14) d B 2
H94C H 1.1406 0.4875 0.127 0.036 Uiso 0.358(14) calc B 2
H94D H 1.1047 0.4722 0.0847 0.036 Uiso 0.358(14) calc B 2
C95A C 1.0156(12) 0.4146(8) 0.1169(4) 0.031(3) Uani 0.358(14) d B 2
H95C H 0.9574 0.4057 0.0965 0.037 Uiso 0.358(14) calc B 2
H95D H 1.0623 0.3722 0.1193 0.037 Uiso 0.358(14) calc B 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 Two cyclohexyl substituents on different molecules are disordered. Each were modeled
 over two positions with 1,2-  and 1,3- C-C bond distances restrained as equal in each
 component using the SAME command; restraints were imposed on the displacement 
 parameters of these disordered components using the SIMU and DELU commands.

 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 C14 1.8503(15) . ?
P1 C8 1.8677(15) . ?
P1 C1 1.8850(14) . ?
P2 C33 1.8591(15) . ?
P2 C27 1.8695(14) . ?
P2 C20 1.8846(14) . ?
P3 C46 1.8589(15) . ?
P3 C52 1.8781(16) . ?
P3 C39 1.8861(14) . ?
P4 C65 1.8582(16) . ?
P4 C71A 1.8648(16) . ?
P4 C71 1.8648(16) . ?
P4 C58 1.8911(15) . ?
P5 C84 1.8662(15) . ?
P5 C90A 1.8716(16) . ?
P5 C90 1.8716(16) . ?
P5 C77 1.8916(15) . ?
O1 C1 1.2262(18) . ?
O2 C20 1.2284(17) . ?
O3 C39 1.2251(17) . ?
O4 C58 1.2269(18) . ?
O5 C77 1.2242(18) . ?
N1 C1 1.3563(18) . ?
N1 C2 1.4140(18) . ?
N1 H1N 0.822(19) . ?
N2 C20 1.3536(18) . ?
N2 C21 1.4136(18) . ?
N2 H2N 0.79(2) . ?
N3 C39 1.3537(18) . ?
N3 C40 1.4137(17) . ?
N3 H3N 0.79(2) . ?
N4 C58 1.3512(18) . ?
N4 C59 1.4161(18) . ?
N4 H4N 0.81(2) . ?
N5 C77 1.3524(19) . ?
N5 C78 1.4184(19) . ?
N5 H5N 0.80(2) . ?
C2 C3 1.392(2) . ?
C2 C7 1.394(2) . ?
C3 C4 1.392(2) . ?
C3 H3 0.95 . ?
C4 C5 1.386(2) . ?
C4 H4 0.95 . ?
C5 C6 1.382(2) . ?
C5 H5 0.95 . ?
C6 C7 1.388(2) . ?
C6 H6 0.95 . ?
C7 H7 0.95 . ?
C8 C9 1.525(2) . ?
C8 C13 1.537(2) . ?
C8 H8 1 . ?
C9 C10 1.529(2) . ?
C9 H9A 0.99 . ?
C9 H9B 0.99 . ?
C10 C11 1.529(2) . ?
C10 H10A 0.99 . ?
C10 H10B 0.99 . ?
C11 C12 1.515(3) . ?
C11 H11A 0.99 . ?
C11 H11B 0.99 . ?
C12 C13 1.537(2) . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?
C14 C19 1.536(2) . ?
C14 C15 1.536(2) . ?
C14 H14 1 . ?
C15 C16 1.522(2) . ?
C15 H15A 0.99 . ?
C15 H15B 0.99 . ?
C16 C17 1.523(2) . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
C17 C18 1.526(2) . ?
C17 H17A 0.99 . ?
C17 H17B 0.99 . ?
C18 C19 1.525(2) . ?
C18 H18A 0.99 . ?
C18 H18B 0.99 . ?
C19 H19A 0.99 . ?
C19 H19B 0.99 . ?
C21 C26 1.393(2) . ?
C21 C22 1.394(2) . ?
C22 C23 1.390(2) . ?
C22 H22 0.95 . ?
C23 C24 1.385(2) . ?
C23 H23 0.95 . ?
C24 C25 1.385(2) . ?
C24 H24 0.95 . ?
C25 C26 1.387(2) . ?
C25 H25 0.95 . ?
C26 H26 0.95 . ?
C27 C28 1.5291(19) . ?
C27 C32 1.5344(19) . ?
C27 H27 1 . ?
C28 C29 1.532(2) . ?
C28 H28A 0.99 . ?
C28 H28B 0.99 . ?
C29 C30 1.520(2) . ?
C29 H29A 0.99 . ?
C29 H29B 0.99 . ?
C30 C31 1.523(2) . ?
C30 H30A 0.99 . ?
C30 H30B 0.99 . ?
C31 C32 1.530(2) . ?
C31 H31A 0.99 . ?
C31 H31B 0.99 . ?
C32 H32A 0.99 . ?
C32 H32B 0.99 . ?
C33 C34 1.526(2) . ?
C33 C38 1.5331(19) . ?
C33 H33 1 . ?
C34 C35 1.529(2) . ?
C34 H34A 0.99 . ?
C34 H34B 0.99 . ?
C35 C36 1.526(3) . ?
C35 H35A 0.99 . ?
C35 H35B 0.99 . ?
C36 C37 1.517(2) . ?
C36 H36A 0.99 . ?
C36 H36B 0.99 . ?
C37 C38 1.528(2) . ?
C37 H37A 0.99 . ?
C37 H37B 0.99 . ?
C38 H38A 0.99 . ?
C38 H38B 0.99 . ?
C40 C45 1.391(2) . ?
C40 C41 1.392(2) . ?
C41 C42 1.393(2) . ?
C41 H41 0.95 . ?
C42 C43 1.382(2) . ?
C42 H42 0.95 . ?
C43 C44 1.384(2) . ?
C43 H43 0.95 . ?
C44 C45 1.388(2) . ?
C44 H44 0.95 . ?
C45 H45 0.95 . ?
C46 C47 1.5347(19) . ?
C46 C51 1.5376(19) . ?
C46 H46 1 . ?
C47 C48 1.529(2) . ?
C47 H47A 0.99 . ?
C47 H47B 0.99 . ?
C48 C49 1.522(2) . ?
C48 H48A 0.99 . ?
C48 H48B 0.99 . ?
C49 C50 1.524(2) . ?
C49 H49A 0.99 . ?
C49 H49B 0.99 . ?
C50 C51 1.527(2) . ?
C50 H50A 0.99 . ?
C50 H50B 0.99 . ?
C51 H51A 0.99 . ?
C51 H51B 0.99 . ?
C52 C57 1.528(2) . ?
C52 C53 1.535(2) . ?
C52 H52 1 . ?
C53 C54 1.535(2) . ?
C53 H53A 0.99 . ?
C53 H53B 0.99 . ?
C54 C55 1.522(2) . ?
C54 H54A 0.99 . ?
C54 H54B 0.99 . ?
C55 C56 1.526(2) . ?
C55 H55A 0.99 . ?
C55 H55B 0.99 . ?
C56 C57 1.535(2) . ?
C56 H56A 0.99 . ?
C56 H56B 0.99 . ?
C57 H57A 0.99 . ?
C57 H57B 0.99 . ?
C59 C60 1.391(2) . ?
C59 C64 1.393(2) . ?
C60 C61 1.394(2) . ?
C60 H60 0.95 . ?
C61 C62 1.383(2) . ?
C61 H61 0.95 . ?
C62 C63 1.381(2) . ?
C62 H62 0.95 . ?
C63 C64 1.384(2) . ?
C63 H63 0.95 . ?
C64 H64 0.95 . ?
C65 C70 1.531(2) . ?
C65 C66 1.536(2) . ?
C65 H65 1 . ?
C66 C67 1.524(2) . ?
C66 H66A 0.99 . ?
C66 H66B 0.99 . ?
C67 C68 1.518(3) . ?
C67 H67A 0.99 . ?
C67 H67B 0.99 . ?
C68 C69 1.517(3) . ?
C68 H68A 0.99 . ?
C68 H68B 0.99 . ?
C69 C70 1.524(3) . ?
C69 H69A 0.99 . ?
C69 H69B 0.99 . ?
C70 H70A 0.99 . ?
C70 H70B 0.99 . ?
C78 C79 1.380(2) . ?
C78 C83 1.392(2) . ?
C79 C80 1.395(3) . ?
C79 H79 0.95 . ?
C80 C81 1.373(3) . ?
C80 H80 0.95 . ?
C81 C82 1.370(2) . ?
C81 H81 0.95 . ?
C82 C83 1.385(2) . ?
C82 H82 0.95 . ?
C83 H83 0.95 . ?
C84 C85 1.532(2) . ?
C84 C89 1.535(2) . ?
C84 H84 1 . ?
C85 C86 1.533(2) . ?
C85 H85A 0.99 . ?
C85 H85B 0.99 . ?
C86 C87 1.524(2) . ?
C86 H86A 0.99 . ?
C86 H86B 0.99 . ?
C87 C88 1.519(2) . ?
C87 H87A 0.99 . ?
C87 H87B 0.99 . ?
C88 C89 1.530(2) . ?
C88 H88A 0.99 . ?
C88 H88B 0.99 . ?
C89 H89A 0.99 . ?
C89 H89B 0.99 . ?
C71 C72 1.522(9) . ?
C71 C76 1.534(10) . ?
C71 H71 1 . ?
C72 C73 1.523(10) . ?
C72 H72A 0.99 . ?
C72 H72B 0.99 . ?
C73 C74 1.515(11) . ?
C73 H73A 0.99 . ?
C73 H73B 0.99 . ?
C74 C75 1.516(10) . ?
C74 H74A 0.99 . ?
C74 H74B 0.99 . ?
C75 C76 1.532(10) . ?
C75 H75A 0.99 . ?
C75 H75B 0.99 . ?
C76 H76A 0.99 . ?
C76 H76B 0.99 . ?
C71A C76A 1.521(9) . ?
C71A C72A 1.559(9) . ?
C71A H71A 1 . ?
C72A C73A 1.554(10) . ?
C72A H72C 0.99 . ?
C72A H72D 0.99 . ?
C73A C74A 1.516(9) . ?
C73A H73C 0.99 . ?
C73A H73D 0.99 . ?
C74A C75A 1.516(9) . ?
C74A H74C 0.99 . ?
C74A H74D 0.99 . ?
C75A C76A 1.526(10) . ?
C75A H75C 0.99 . ?
C75A H75D 0.99 . ?
C76A H76C 0.99 . ?
C76A H76D 0.99 . ?
C90 C95 1.507(6) . ?
C90 C91 1.576(4) . ?
C90 H90 1 . ?
C91 C92 1.553(6) . ?
C91 H91A 0.99 . ?
C91 H91B 0.99 . ?
C92 C93 1.482(8) . ?
C92 H92A 0.99 . ?
C92 H92B 0.99 . ?
C93 C94 1.509(8) . ?
C93 H93A 0.99 . ?
C93 H93B 0.99 . ?
C94 C95 1.541(7) . ?
C94 H94A 0.99 . ?
C94 H94B 0.99 . ?
C95 H95A 0.99 . ?
C95 H95B 0.99 . ?
C90A C91A 1.487(7) . ?
C90A C95A 1.524(12) . ?
C90A H90A 1 . ?
C91A C92A 1.541(9) . ?
C91A H91C 0.99 . ?
C91A H91D 0.99 . ?
C92A C93A 1.523(10) . ?
C92A H92C 0.99 . ?
C92A H92D 0.99 . ?
C93A C94A 1.527(11) . ?
C93A H93C 0.99 . ?
C93A H93D 0.99 . ?
C94A C95A 1.545(12) . ?
C94A H94C 0.99 . ?
C94A H94D 0.99 . ?
C95A H95C 0.99 . ?
C95A H95D 0.99 . ?

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
C14 P1 C8 106.84(7) . . ?
C14 P1 C1 97.76(6) . . ?
C8 P1 C1 96.23(6) . . ?
C33 P2 C27 102.49(6) . . ?
C33 P2 C20 95.57(6) . . ?
C27 P2 C20 98.70(6) . . ?
C46 P3 C52 101.26(6) . . ?
C46 P3 C39 96.46(6) . . ?
C52 P3 C39 98.69(6) . . ?
C65 P4 C71A 103.19(7) . . ?
C65 P4 C71 103.19(7) . . ?
C65 P4 C58 95.45(7) . . ?
C71A P4 C58 98.52(6) . . ?
C71 P4 C58 98.52(6) . . ?
C84 P5 C90A 101.87(7) . . ?
C84 P5 C90 101.87(7) . . ?
C84 P5 C77 98.24(6) . . ?
C90A P5 C77 97.76(7) . . ?
C90 P5 C77 97.76(7) . . ?
C1 N1 C2 128.06(12) . . ?
C1 N1 H1N 118.2(13) . . ?
C2 N1 H1N 113.7(13) . . ?
C20 N2 C21 127.98(12) . . ?
C20 N2 H2N 115.3(14) . . ?
C21 N2 H2N 116.7(14) . . ?
C39 N3 C40 128.55(12) . . ?
C39 N3 H3N 116.3(14) . . ?
C40 N3 H3N 115.1(14) . . ?
C58 N4 C59 128.01(12) . . ?
C58 N4 H4N 116.0(14) . . ?
C59 N4 H4N 115.9(14) . . ?
C77 N5 C78 128.47(13) . . ?
C77 N5 H5N 116.0(13) . . ?
C78 N5 H5N 115.4(13) . . ?
O1 C1 N1 124.02(13) . . ?
O1 C1 P1 123.57(11) . . ?
N1 C1 P1 112.38(10) . . ?
C3 C2 C7 119.65(14) . . ?
C3 C2 N1 123.48(13) . . ?
C7 C2 N1 116.87(13) . . ?
C2 C3 C4 119.30(14) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 121.20(15) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C6 C5 C4 119.12(15) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C5 C6 C7 120.56(15) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C6 C7 C2 120.16(15) . . ?
C6 C7 H7 119.9 . . ?
C2 C7 H7 119.9 . . ?
C9 C8 C13 110.42(13) . . ?
C9 C8 P1 117.33(10) . . ?
C13 C8 P1 110.65(11) . . ?
C9 C8 H8 105.9 . . ?
C13 C8 H8 105.9 . . ?
P1 C8 H8 105.9 . . ?
C8 C9 C10 110.80(13) . . ?
C8 C9 H9A 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C9 C10 C11 111.01(14) . . ?
C9 C10 H10A 109.4 . . ?
C11 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
C11 C10 H10B 109.4 . . ?
H10A C10 H10B 108 . . ?
C12 C11 C10 111.10(14) . . ?
C12 C11 H11A 109.4 . . ?
C10 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C10 C11 H11B 109.4 . . ?
H11A C11 H11B 108 . . ?
C11 C12 C13 111.65(14) . . ?
C11 C12 H12A 109.3 . . ?
C13 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
C13 C12 H12B 109.3 . . ?
H12A C12 H12B 108 . . ?
C8 C13 C12 111.02(14) . . ?
C8 C13 H13A 109.4 . . ?
C12 C13 H13A 109.4 . . ?
C8 C13 H13B 109.4 . . ?
C12 C13 H13B 109.4 . . ?
H13A C13 H13B 108 . . ?
C19 C14 C15 111.06(12) . . ?
C19 C14 P1 108.04(10) . . ?
C15 C14 P1 109.66(10) . . ?
C19 C14 H14 109.4 . . ?
C15 C14 H14 109.4 . . ?
P1 C14 H14 109.4 . . ?
C16 C15 C14 111.90(13) . . ?
C16 C15 H15A 109.2 . . ?
C14 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
C14 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C15 C16 C17 111.59(14) . . ?
C15 C16 H16A 109.3 . . ?
C17 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
C17 C16 H16B 109.3 . . ?
H16A C16 H16B 108 . . ?
C16 C17 C18 110.34(14) . . ?
C16 C17 H17A 109.6 . . ?
C18 C17 H17A 109.6 . . ?
C16 C17 H17B 109.6 . . ?
C18 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
C19 C18 C17 111.45(14) . . ?
C19 C18 H18A 109.3 . . ?
C17 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
C17 C18 H18B 109.3 . . ?
H18A C18 H18B 108 . . ?
C18 C19 C14 112.21(13) . . ?
C18 C19 H19A 109.2 . . ?
C14 C19 H19A 109.2 . . ?
C18 C19 H19B 109.2 . . ?
C14 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
O2 C20 N2 123.76(13) . . ?
O2 C20 P2 122.93(10) . . ?
N2 C20 P2 113.30(9) . . ?
C26 C21 C22 119.76(14) . . ?
C26 C21 N2 116.97(13) . . ?
C22 C21 N2 123.26(13) . . ?
C23 C22 C21 118.94(15) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
C24 C23 C22 121.56(15) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C23 C24 C25 119.08(14) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
C24 C25 C26 120.31(15) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C21 120.34(14) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
C28 C27 C32 109.14(12) . . ?
C28 C27 P2 112.24(10) . . ?
C32 C27 P2 108.62(10) . . ?
C28 C27 H27 108.9 . . ?
C32 C27 H27 108.9 . . ?
P2 C27 H27 108.9 . . ?
C27 C28 C29 111.27(12) . . ?
C27 C28 H28A 109.4 . . ?
C29 C28 H28A 109.4 . . ?
C27 C28 H28B 109.4 . . ?
C29 C28 H28B 109.4 . . ?
H28A C28 H28B 108 . . ?
C30 C29 C28 111.38(13) . . ?
C30 C29 H29A 109.4 . . ?
C28 C29 H29A 109.4 . . ?
C30 C29 H29B 109.4 . . ?
C28 C29 H29B 109.4 . . ?
H29A C29 H29B 108 . . ?
C29 C30 C31 110.14(13) . . ?
C29 C30 H30A 109.6 . . ?
C31 C30 H30A 109.6 . . ?
C29 C30 H30B 109.6 . . ?
C31 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
C30 C31 C32 111.49(13) . . ?
C30 C31 H31A 109.3 . . ?
C32 C31 H31A 109.3 . . ?
C30 C31 H31B 109.3 . . ?
C32 C31 H31B 109.3 . . ?
H31A C31 H31B 108 . . ?
C31 C32 C27 112.82(13) . . ?
C31 C32 H32A 109 . . ?
C27 C32 H32A 109 . . ?
C31 C32 H32B 109 . . ?
C27 C32 H32B 109 . . ?
H32A C32 H32B 107.8 . . ?
C34 C33 C38 110.57(12) . . ?
C34 C33 P2 111.35(11) . . ?
C38 C33 P2 109.20(10) . . ?
C34 C33 H33 108.6 . . ?
C38 C33 H33 108.6 . . ?
P2 C33 H33 108.6 . . ?
C33 C34 C35 111.13(15) . . ?
C33 C34 H34A 109.4 . . ?
C35 C34 H34A 109.4 . . ?
C33 C34 H34B 109.4 . . ?
C35 C34 H34B 109.4 . . ?
H34A C34 H34B 108 . . ?
C36 C35 C34 111.31(16) . . ?
C36 C35 H35A 109.4 . . ?
C34 C35 H35A 109.4 . . ?
C36 C35 H35B 109.4 . . ?
C34 C35 H35B 109.4 . . ?
H35A C35 H35B 108 . . ?
C37 C36 C35 110.15(15) . . ?
C37 C36 H36A 109.6 . . ?
C35 C36 H36A 109.6 . . ?
C37 C36 H36B 109.6 . . ?
C35 C36 H36B 109.6 . . ?
H36A C36 H36B 108.1 . . ?
C36 C37 C38 111.80(14) . . ?
C36 C37 H37A 109.3 . . ?
C38 C37 H37A 109.3 . . ?
C36 C37 H37B 109.3 . . ?
C38 C37 H37B 109.3 . . ?
H37A C37 H37B 107.9 . . ?
C37 C38 C33 111.93(13) . . ?
C37 C38 H38A 109.2 . . ?
C33 C38 H38A 109.2 . . ?
C37 C38 H38B 109.2 . . ?
C33 C38 H38B 109.2 . . ?
H38A C38 H38B 107.9 . . ?
O3 C39 N3 124.19(13) . . ?
O3 C39 P3 123.22(10) . . ?
N3 C39 P3 112.58(10) . . ?
C45 C40 C41 119.54(13) . . ?
C45 C40 N3 116.81(13) . . ?
C41 C40 N3 123.65(13) . . ?
C40 C41 C42 119.25(14) . . ?
C40 C41 H41 120.4 . . ?
C42 C41 H41 120.4 . . ?
C43 C42 C41 121.31(15) . . ?
C43 C42 H42 119.3 . . ?
C41 C42 H42 119.3 . . ?
C42 C43 C44 119.16(14) . . ?
C42 C43 H43 120.4 . . ?
C44 C43 H43 120.4 . . ?
C43 C44 C45 120.31(15) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C44 C45 C40 120.44(14) . . ?
C44 C45 H45 119.8 . . ?
C40 C45 H45 119.8 . . ?
C47 C46 C51 110.50(12) . . ?
C47 C46 P3 110.44(10) . . ?
C51 C46 P3 109.97(10) . . ?
C47 C46 H46 108.6 . . ?
C51 C46 H46 108.6 . . ?
P3 C46 H46 108.6 . . ?
C48 C47 C46 111.63(12) . . ?
C48 C47 H47A 109.3 . . ?
C46 C47 H47A 109.3 . . ?
C48 C47 H47B 109.3 . . ?
C46 C47 H47B 109.3 . . ?
H47A C47 H47B 108 . . ?
C49 C48 C47 111.70(14) . . ?
C49 C48 H48A 109.3 . . ?
C47 C48 H48A 109.3 . . ?
C49 C48 H48B 109.3 . . ?
C47 C48 H48B 109.3 . . ?
H48A C48 H48B 107.9 . . ?
C48 C49 C50 110.97(14) . . ?
C48 C49 H49A 109.4 . . ?
C50 C49 H49A 109.4 . . ?
C48 C49 H49B 109.4 . . ?
C50 C49 H49B 109.4 . . ?
H49A C49 H49B 108 . . ?
C49 C50 C51 111.40(13) . . ?
C49 C50 H50A 109.3 . . ?
C51 C50 H50A 109.3 . . ?
C49 C50 H50B 109.3 . . ?
C51 C50 H50B 109.3 . . ?
H50A C50 H50B 108 . . ?
C50 C51 C46 111.27(13) . . ?
C50 C51 H51A 109.4 . . ?
C46 C51 H51A 109.4 . . ?
C50 C51 H51B 109.4 . . ?
C46 C51 H51B 109.4 . . ?
H51A C51 H51B 108 . . ?
C57 C52 C53 109.09(12) . . ?
C57 C52 P3 113.66(10) . . ?
C53 C52 P3 108.67(11) . . ?
C57 C52 H52 108.4 . . ?
C53 C52 H52 108.4 . . ?
P3 C52 H52 108.4 . . ?
C52 C53 C54 111.91(14) . . ?
C52 C53 H53A 109.2 . . ?
C54 C53 H53A 109.2 . . ?
C52 C53 H53B 109.2 . . ?
C54 C53 H53B 109.2 . . ?
H53A C53 H53B 107.9 . . ?
C55 C54 C53 111.38(14) . . ?
C55 C54 H54A 109.4 . . ?
C53 C54 H54A 109.4 . . ?
C55 C54 H54B 109.4 . . ?
C53 C54 H54B 109.4 . . ?
H54A C54 H54B 108 . . ?
C54 C55 C56 110.71(14) . . ?
C54 C55 H55A 109.5 . . ?
C56 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C56 C55 H55B 109.5 . . ?
H55A C55 H55B 108.1 . . ?
C55 C56 C57 111.35(14) . . ?
C55 C56 H56A 109.4 . . ?
C57 C56 H56A 109.4 . . ?
C55 C56 H56B 109.4 . . ?
C57 C56 H56B 109.4 . . ?
H56A C56 H56B 108 . . ?
C52 C57 C56 110.95(12) . . ?
C52 C57 H57A 109.4 . . ?
C56 C57 H57A 109.4 . . ?
C52 C57 H57B 109.4 . . ?
C56 C57 H57B 109.4 . . ?
H57A C57 H57B 108 . . ?
O4 C58 N4 124.25(13) . . ?
O4 C58 P4 122.82(11) . . ?
N4 C58 P4 112.93(10) . . ?
C60 C59 C64 119.48(14) . . ?
C60 C59 N4 123.70(13) . . ?
C64 C59 N4 116.80(13) . . ?
C59 C60 C61 119.25(14) . . ?
C59 C60 H60 120.4 . . ?
C61 C60 H60 120.4 . . ?
C62 C61 C60 121.16(15) . . ?
C62 C61 H61 119.4 . . ?
C60 C61 H61 119.4 . . ?
C63 C62 C61 119.21(15) . . ?
C63 C62 H62 120.4 . . ?
C61 C62 H62 120.4 . . ?
C62 C63 C64 120.45(15) . . ?
C62 C63 H63 119.8 . . ?
C64 C63 H63 119.8 . . ?
C63 C64 C59 120.44(14) . . ?
C63 C64 H64 119.8 . . ?
C59 C64 H64 119.8 . . ?
C70 C65 C66 110.49(14) . . ?
C70 C65 P4 110.97(12) . . ?
C66 C65 P4 108.83(11) . . ?
C70 C65 H65 108.8 . . ?
C66 C65 H65 108.8 . . ?
P4 C65 H65 108.8 . . ?
C67 C66 C65 112.45(15) . . ?
C67 C66 H66A 109.1 . . ?
C65 C66 H66A 109.1 . . ?
C67 C66 H66B 109.1 . . ?
C65 C66 H66B 109.1 . . ?
H66A C66 H66B 107.8 . . ?
C68 C67 C66 111.55(16) . . ?
C68 C67 H67A 109.3 . . ?
C66 C67 H67A 109.3 . . ?
C68 C67 H67B 109.3 . . ?
C66 C67 H67B 109.3 . . ?
H67A C67 H67B 108 . . ?
C69 C68 C67 110.43(17) . . ?
C69 C68 H68A 109.6 . . ?
C67 C68 H68A 109.6 . . ?
C69 C68 H68B 109.6 . . ?
C67 C68 H68B 109.6 . . ?
H68A C68 H68B 108.1 . . ?
C68 C69 C70 111.69(17) . . ?
C68 C69 H69A 109.3 . . ?
C70 C69 H69A 109.3 . . ?
C68 C69 H69B 109.3 . . ?
C70 C69 H69B 109.3 . . ?
H69A C69 H69B 107.9 . . ?
C69 C70 C65 111.06(17) . . ?
C69 C70 H70A 109.4 . . ?
C65 C70 H70A 109.4 . . ?
C69 C70 H70B 109.4 . . ?
C65 C70 H70B 109.4 . . ?
H70A C70 H70B 108 . . ?
O5 C77 N5 124.54(14) . . ?
O5 C77 P5 123.55(11) . . ?
N5 C77 P5 111.89(10) . . ?
C79 C78 C83 119.09(15) . . ?
C79 C78 N5 123.98(14) . . ?
C83 C78 N5 116.91(13) . . ?
C78 C79 C80 119.32(16) . . ?
C78 C79 H79 120.3 . . ?
C80 C79 H79 120.3 . . ?
C81 C80 C79 121.49(17) . . ?
C81 C80 H80 119.3 . . ?
C79 C80 H80 119.3 . . ?
C82 C81 C80 119.07(16) . . ?
C82 C81 H81 120.5 . . ?
C80 C81 H81 120.5 . . ?
C81 C82 C83 120.46(16) . . ?
C81 C82 H82 119.8 . . ?
C83 C82 H82 119.8 . . ?
C82 C83 C78 120.55(15) . . ?
C82 C83 H83 119.7 . . ?
C78 C83 H83 119.7 . . ?
C85 C84 C89 110.28(12) . . ?
C85 C84 P5 111.21(11) . . ?
C89 C84 P5 109.11(10) . . ?
C85 C84 H84 108.7 . . ?
C89 C84 H84 108.7 . . ?
P5 C84 H84 108.7 . . ?
C84 C85 C86 111.22(14) . . ?
C84 C85 H85A 109.4 . . ?
C86 C85 H85A 109.4 . . ?
C84 C85 H85B 109.4 . . ?
C86 C85 H85B 109.4 . . ?
H85A C85 H85B 108 . . ?
C87 C86 C85 111.53(13) . . ?
C87 C86 H86A 109.3 . . ?
C85 C86 H86A 109.3 . . ?
C87 C86 H86B 109.3 . . ?
C85 C86 H86B 109.3 . . ?
H86A C86 H86B 108 . . ?
C88 C87 C86 110.32(13) . . ?
C88 C87 H87A 109.6 . . ?
C86 C87 H87A 109.6 . . ?
C88 C87 H87B 109.6 . . ?
C86 C87 H87B 109.6 . . ?
H87A C87 H87B 108.1 . . ?
C87 C88 C89 111.04(13) . . ?
C87 C88 H88A 109.4 . . ?
C89 C88 H88A 109.4 . . ?
C87 C88 H88B 109.4 . . ?
C89 C88 H88B 109.4 . . ?
H88A C88 H88B 108 . . ?
C88 C89 C84 112.55(13) . . ?
C88 C89 H89A 109.1 . . ?
C84 C89 H89A 109.1 . . ?
C88 C89 H89B 109.1 . . ?
C84 C89 H89B 109.1 . . ?
H89A C89 H89B 107.8 . . ?
C72 C71 C76 110.5(8) . . ?
C72 C71 P4 109.4(5) . . ?
C76 C71 P4 109.3(6) . . ?
C72 C71 H71 109.2 . . ?
C76 C71 H71 109.2 . . ?
P4 C71 H71 109.2 . . ?
C71 C72 C73 115.2(9) . . ?
C71 C72 H72A 108.5 . . ?
C73 C72 H72A 108.5 . . ?
C71 C72 H72B 108.5 . . ?
C73 C72 H72B 108.5 . . ?
H72A C72 H72B 107.5 . . ?
C74 C73 C72 111.2(10) . . ?
C74 C73 H73A 109.4 . . ?
C72 C73 H73A 109.4 . . ?
C74 C73 H73B 109.4 . . ?
C72 C73 H73B 109.4 . . ?
H73A C73 H73B 108 . . ?
C73 C74 C75 112.4(10) . . ?
C73 C74 H74A 109.1 . . ?
C75 C74 H74A 109.1 . . ?
C73 C74 H74B 109.1 . . ?
C75 C74 H74B 109.1 . . ?
H74A C74 H74B 107.9 . . ?
C74 C75 C76 111.2(10) . . ?
C74 C75 H75A 109.4 . . ?
C76 C75 H75A 109.4 . . ?
C74 C75 H75B 109.4 . . ?
C76 C75 H75B 109.4 . . ?
H75A C75 H75B 108 . . ?
C75 C76 C71 110.6(9) . . ?
C75 C76 H76A 109.5 . . ?
C71 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C71 C76 H76B 109.5 . . ?
H76A C76 H76B 108.1 . . ?
C76A C71A C72A 107.4(7) . . ?
C76A C71A P4 113.6(5) . . ?
C72A C71A P4 109.0(5) . . ?
C76A C71A H71A 108.9 . . ?
C72A C71A H71A 108.9 . . ?
P4 C71A H71A 108.9 . . ?
C73A C72A C71A 109.0(9) . . ?
C73A C72A H72C 109.9 . . ?
C71A C72A H72C 109.9 . . ?
C73A C72A H72D 109.9 . . ?
C71A C72A H72D 109.9 . . ?
H72C C72A H72D 108.3 . . ?
C74A C73A C72A 111.9(9) . . ?
C74A C73A H73C 109.2 . . ?
C72A C73A H73C 109.2 . . ?
C74A C73A H73D 109.2 . . ?
C72A C73A H73D 109.2 . . ?
H73C C73A H73D 107.9 . . ?
C75A C74A C73A 108.0(9) . . ?
C75A C74A H74C 110.1 . . ?
C73A C74A H74C 110.1 . . ?
C75A C74A H74D 110.1 . . ?
C73A C74A H74D 110.1 . . ?
H74C C74A H74D 108.4 . . ?
C74A C75A C76A 111.7(9) . . ?
C74A C75A H75C 109.3 . . ?
C76A C75A H75C 109.3 . . ?
C74A C75A H75D 109.3 . . ?
C76A C75A H75D 109.3 . . ?
H75C C75A H75D 107.9 . . ?
C71A C76A C75A 112.5(9) . . ?
C71A C76A H76C 109.1 . . ?
C75A C76A H76C 109.1 . . ?
C71A C76A H76D 109.1 . . ?
C75A C76A H76D 109.1 . . ?
H76C C76A H76D 107.8 . . ?
C95 C90 C91 108.2(4) . . ?
C95 C90 P5 114.5(3) . . ?
C91 C90 P5 104.9(2) . . ?
C95 C90 H90 109.7 . . ?
C91 C90 H90 109.7 . . ?
P5 C90 H90 109.7 . . ?
C92 C91 C90 109.5(3) . . ?
C92 C91 H91A 109.8 . . ?
C90 C91 H91A 109.8 . . ?
C92 C91 H91B 109.8 . . ?
C90 C91 H91B 109.8 . . ?
H91A C91 H91B 108.2 . . ?
C93 C92 C91 111.7(5) . . ?
C93 C92 H92A 109.3 . . ?
C91 C92 H92A 109.3 . . ?
C93 C92 H92B 109.3 . . ?
C91 C92 H92B 109.3 . . ?
H92A C92 H92B 107.9 . . ?
C92 C93 C94 111.8(6) . . ?
C92 C93 H93A 109.3 . . ?
C94 C93 H93A 109.3 . . ?
C92 C93 H93B 109.3 . . ?
C94 C93 H93B 109.3 . . ?
H93A C93 H93B 107.9 . . ?
C93 C94 C95 111.3(7) . . ?
C93 C94 H94A 109.4 . . ?
C95 C94 H94A 109.4 . . ?
C93 C94 H94B 109.4 . . ?
C95 C94 H94B 109.4 . . ?
H94A C94 H94B 108 . . ?
C90 C95 C94 109.6(6) . . ?
C90 C95 H95A 109.7 . . ?
C94 C95 H95A 109.7 . . ?
C90 C95 H95B 109.7 . . ?
C94 C95 H95B 109.7 . . ?
H95A C95 H95B 108.2 . . ?
C91A C90A C95A 110.2(7) . . ?
C91A C90A P5 119.3(4) . . ?
C95A C90A P5 108.1(6) . . ?
C91A C90A H90A 106.1 . . ?
C95A C90A H90A 106.1 . . ?
P5 C90A H90A 106.1 . . ?
C90A C91A C92A 115.2(6) . . ?
C90A C91A H91C 108.5 . . ?
C92A C91A H91C 108.5 . . ?
C90A C91A H91D 108.5 . . ?
C92A C91A H91D 108.5 . . ?
H91C C91A H91D 107.5 . . ?
C93A C92A C91A 110.6(8) . . ?
C93A C92A H92C 109.5 . . ?
C91A C92A H92C 109.5 . . ?
C93A C92A H92D 109.5 . . ?
C91A C92A H92D 109.5 . . ?
H92C C92A H92D 108.1 . . ?
C92A C93A C94A 106.1(9) . . ?
C92A C93A H93C 110.5 . . ?
C94A C93A H93C 110.5 . . ?
C92A C93A H93D 110.5 . . ?
C94A C93A H93D 110.5 . . ?
H93C C93A H93D 108.7 . . ?
C93A C94A C95A 110.5(10) . . ?
C93A C94A H94C 109.5 . . ?
C95A C94A H94C 109.5 . . ?
C93A C94A H94D 109.5 . . ?
C95A C94A H94D 109.5 . . ?
H94C C94A H94D 108.1 . . ?
C90A C95A C94A 113.3(10) . . ?
C90A C95A H95C 108.9 . . ?
C94A C95A H95C 108.9 . . ?
C90A C95A H95D 108.9 . . ?
C94A C95A H95D 108.9 . . ?
H95C C95A H95D 107.7 . . ?

#===END



