#------------------------------------------------------------------------------
#$Date: 2024-07-05 16:17:43 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292781 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/31/7133147.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7133147
loop_
_publ_author_name
'Karnbrock, Simon B. H.'
'Golz, Christopher'
'Alcarazo, Manuel'
_publ_section_title
;
 P(V)-bis(amidophenolate) ligand cooperation: stoichiometric
 CO-bond cleavage in aldehydes and ketones.
;
_journal_issue                   53
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6745
_journal_page_last               6748
_journal_paper_doi               10.1039/d4cc02202e
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety
'C51 H76 N2 O3 P Si, C32 H12 B F24, 0.682(C7 H8), 0.318(C5 H12)'
_chemical_formula_sum            'C89.36 H97.27 B F24 N2 O3 P Si'
_chemical_formula_weight         1773.21
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-04-03
_audit_creation_method
;FinalCif V118 by Daniel Kratzert, Freiburg 2023,
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2024-05-06 deposited with the CCDC.	2024-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                95.272(2)
_cell_angle_beta                 103.875(2)
_cell_angle_gamma                91.260(2)
_cell_formula_units_Z            2
_cell_length_a                   13.1456(7)
_cell_length_b                   17.6698(12)
_cell_length_c                   20.0734(15)
_cell_measurement_reflns_used    9728
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      29.501
_cell_measurement_theta_min      2.296
_cell_volume                     4502.8(5)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection
'Bruker BIS V6.2.15/2021-03-16 && APEX4 2022.1-1'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            159746
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.650
_diffrn_reflns_theta_min         2.016
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.142
_exptl_absorpt_correction_T_max  0.8133
_exptl_absorpt_correction_T_min  0.6454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1117 before and 0.0630 after correction.
The Ratio of minimum to maximum transmission is 0.7936.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_description       plate
_exptl_crystal_F_000             1843
_exptl_crystal_recrystallization_method 'from a mixture of toluene and pentane.'
_exptl_crystal_size_max          0.539
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.171
_refine_diff_density_max         0.726
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1339
_refine_ls_number_reflns         25342
_refine_ls_number_restraints     373
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0701P)²+2.2721P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1375
_refine_ls_wR_factor_ref         0.1511
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19477
_reflns_number_total             25342
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc02202e2.cif
_cod_data_source_block           mo_1924_cg_0m
_cod_depositor_comments
'Adding full bibliography for 7133142--7133149.cif.'
_cod_database_code               7133147
_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. Restrained distances
 C2SB-C4SB
 2.5 with sigma of 0.1
 F22A-C83 \\sim F22B-C83
 with sigma of 0.02
 F2A-C58 \\sim F2B-C58
 with sigma of 0.02
 F3A-C58 \\sim F3B-C58
 with sigma of 0.02
 C1SB-C2SB \\sim C2SB-C3SB \\sim C3SB-C4SB \\sim C4SB-C5SB
 with sigma of 0.02
 C1SB-C3SB \\sim C3SB-C5SB \\sim C2SB-C4SB
 with sigma of 0.04
 C1SC-C2SC \\sim C2SC-C3SC \\sim C3SC-C4SC \\sim C4SC-C5SC
 with sigma of 0.02
 C1SC-C3SC \\sim C3SC-C5SC \\sim C2SC-C4SC
 with sigma of 0.04
 F16A-C75 \\sim F16B-C75
 with sigma of 0.02
 F17A-C75 \\sim F17B-C75
 with sigma of 0.02
 F18A-C75 \\sim F18B-C75
 with sigma of 0.02
 F23A-C83 \\sim F23B-C83
 with sigma of 0.02
 F24A-C83 \\sim F24B-C83
 with sigma of 0.02
 F13A-C74 \\sim F13B-C74
 with sigma of 0.02
 F14A-C74 \\sim F14B-C74
 with sigma of 0.02
 F15A-C74 \\sim F15B-C74
 with sigma of 0.02
 F4A-C59 \\sim F4B-C59
 with sigma of 0.02
 F5A-C59 \\sim F5B-C59
 with sigma of 0.02
 F6A-C59 \\sim F6B-C59
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F2A \\sim F2B: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
F3A \\sim F3B: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
C1SB \\sim C2SB \\sim C3SB \\sim C4SB \\sim C5SB: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
C1SC \\sim C2SC \\sim C3SC \\sim C4SC \\sim C5SC: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
F13A \\sim F13B: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
F16A \\sim F17B: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
F17A \\sim F18B: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
F16B \\sim F18A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(F2B) \\sim Ueq, Uanis(F3B) \\sim Ueq: with sigma of 0.007 and sigma for
terminal atoms of 0.015
Uanis(C3SB) \\sim Ueq: with sigma of 0.008 and sigma for terminal atoms of 0.016
4. Rigid body (RIGU) restrains
 F1, F2B, F3B, C58
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F1, F2A, F3A, C58
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C1SB, C2SB, C3SB, C4SB, C5SB
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F10, F11, F12, C67
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F16A, F17A, F18A, C75
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F16B, F17B, F18B, C75
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F22B, F23B, F24B, C83
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F22A, F23A, F24A, C83
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F13A, F14A, F15A, C74
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F13B, F14B, F15B, C74
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F4A, F5A, F6A, C59
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F4B, F5B, F6B, C59
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C67
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C1SC, C2SC, C3SC, C4SC, C5SC
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 1*[Sof(C1SA)+Sof(H1SG)+Sof(H1SH)+Sof(H1SI)+Sof(C2SA)+Sof(C3SA)+Sof(H3SE)+
 Sof(C4SA)+Sof(H4SE)+Sof(C5SA)+Sof(H5SG)+Sof(C6SA)+Sof(H6SA)+Sof(C7SA)+
 Sof(H7SA)]+1*[Sof(C1SB)+Sof(H1SA)+Sof(H1SB)+Sof(H1SC)+Sof(C2SB)+Sof(H2SA)+
 Sof(H2SB)+Sof(C3SB)+Sof(H3SA)+Sof(H3SB)+Sof(C4SB)+Sof(H4SA)+Sof(H4SB)+
 Sof(C5SB)+Sof(H5SA)+Sof(H5SB)+Sof(H5SC)]+1*[Sof(C1SC)+Sof(H1SD)+Sof(H1SE)+
 Sof(H1SF)+Sof(C2SC)+Sof(H2SC)+Sof(H2SD)+Sof(C3SC)+Sof(H3SC)+Sof(H3SD)+
 Sof(C4SC)+Sof(H4SC)+Sof(H4SD)+Sof(C5SC)+Sof(H5SD)+Sof(H5SE)+Sof(H5SF)]=1 with
 esd of 0.000001
 Sof(F22B)=Sof(F23B)=Sof(F24B)=1-FVAR(1)
 Sof(F22A)=Sof(F23A)=Sof(F24A)=FVAR(1)
 Sof(F13B)=Sof(F14B)=Sof(F15B)=1-FVAR(2)
 Sof(F13A)=Sof(F14A)=Sof(F15A)=FVAR(2)
 Sof(F4B)=Sof(F5B)=Sof(F6B)=1-FVAR(3)
 Sof(F4A)=Sof(F5A)=Sof(F6A)=FVAR(3)
 Sof(F16B)=Sof(F17B)=Sof(F18B)=1-FVAR(4)
 Sof(F16A)=Sof(F17A)=Sof(F18A)=FVAR(4)
 Sof(C1SA)=Sof(H1SG)=Sof(H1SH)=Sof(H1SI)=Sof(C2SA)=Sof(C3SA)=Sof(H3SE)=
 Sof(C4SA)=Sof(H4SE)=Sof(C5SA)=Sof(H5SG)=Sof(C6SA)=Sof(H6SA)=Sof(C7SA)=
 Sof(H7SA)=FVAR(5)
 Sof(C1SB)=Sof(H1SA)=Sof(H1SB)=Sof(H1SC)=Sof(C2SB)=Sof(H2SA)=Sof(H2SB)=
 Sof(C3SB)=Sof(H3SA)=Sof(H3SB)=Sof(C4SB)=Sof(H4SA)=Sof(H4SB)=Sof(C5SB)=
 Sof(H5SA)=Sof(H5SB)=Sof(H5SC)=FVAR(6)
 Sof(C1SC)=Sof(H1SD)=Sof(H1SE)=Sof(H1SF)=Sof(C2SC)=Sof(H2SC)=Sof(H2SD)=
 Sof(C3SC)=Sof(H3SC)=Sof(H3SD)=Sof(C4SC)=Sof(H4SC)=Sof(H4SD)=Sof(C5SC)=
 Sof(H5SD)=Sof(H5SE)=Sof(H5SF)=FVAR(7)
 Sof(F2B)=Sof(F3B)=1-FVAR(8)
 Sof(F2A)=Sof(F3A)=FVAR(8)
6.a Ternary CH refined with riding coordinates:
 C38(H38), C40(H40), C43(H43)
6.b Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B), C37(H37A,H37B), C39(H39A,H39B), C41(H41A,H41B), C42(H42A,
 H42B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B), C48(H48A,H48B),
 C50(H50A,H50B), C2SB(H2SA,H2SB), C3SB(H3SA,H3SB), C4SB(H4SA,H4SB), C2SC(H2SC,
 H2SD), C3SC(H3SC,H3SD), C4SC(H4SC,H4SD)
6.c Me refined with riding coordinates:
 C1SB(H1SA,H1SB,H1SC), C5SB(H5SA,H5SB,H5SC), C1SC(H1SD,H1SE,H1SF), C5SC(H5SD,
 H5SE,H5SF)
6.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C17(H17), C18(H18), C19(H19), C20(H20), C24(H24), C26(H26),
 C53(H53), C55(H55), C57(H57), C61(H61), C63(H63), C65(H65), C69(H69), C71(H71),
  C73(H73), C77(H77), C79(H79), C81(H81), C3SA(H3SE), C4SA(H4SE), C5SA(H5SG),
 C6SA(H6SA), C7SA(H7SA)
6.e Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,
 H34B,H34C), C47(H47A,H47B,H47C), C49(H49A,H49B,H49C), C51(H51A,H51B,H51C),
 C1SA(H1SG,H1SH,H1SI)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.928
_shelx_estimated_absorpt_t_max   0.976
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 1.11170(3) 0.71692(2) 0.28439(2) 0.01629(8) Uani 1 1 d . . . . .
Si1 Si 1.20408(3) 0.58908(2) 0.36779(2) 0.02022(9) Uani 1 1 d . . . . .
O1 O 1.11618(8) 0.63834(6) 0.31084(5) 0.0199(2) Uani 1 1 d . . . . .
O2 O 1.09006(8) 0.71973(6) 0.20334(5) 0.0181(2) Uani 1 1 d . . . . .
O3 O 1.23777(8) 0.73795(6) 0.30123(5) 0.0188(2) Uani 1 1 d . . . . .
N1 N 1.08871(10) 0.79696(7) 0.32710(6) 0.0186(2) Uani 1 1 d . . . . .
N2 N 0.94304(9) 0.70190(7) 0.26499(6) 0.0182(2) Uani 1 1 d . . . . .
C1 C 0.99414(11) 0.74721(9) 0.16969(7) 0.0187(3) Uani 1 1 d . . . . .
C2 C 0.98198(12) 0.77999(9) 0.10781(8) 0.0215(3) Uani 1 1 d . . . . .
C3 C 0.88017(13) 0.80236(10) 0.08041(8) 0.0252(3) Uani 1 1 d . . . . .
H3 H 0.867130 0.823803 0.037626 0.030 Uiso 1 1 calc R U . . .
C4 C 0.79599(12) 0.79544(9) 0.11151(8) 0.0243(3) Uani 1 1 d . . . . .
C5 C 0.81431(11) 0.76508(9) 0.17454(8) 0.0218(3) Uani 1 1 d . . . . .
H5 H 0.760134 0.761110 0.198146 0.026 Uiso 1 1 calc R U . . .
C6 C 0.91380(11) 0.74072(9) 0.20204(7) 0.0193(3) Uani 1 1 d . . . . .
C7 C 0.68733(13) 0.81913(11) 0.07410(9) 0.0312(4) Uani 1 1 d . . . . .
C8 C 0.60606(14) 0.80806(13) 0.11604(12) 0.0424(5) Uani 1 1 d . . . . .
H8A H 0.629111 0.837469 0.161264 0.064 Uiso 1 1 calc R U . . .
H8B H 0.598642 0.754005 0.122205 0.064 Uiso 1 1 calc R U . . .
H8C H 0.538362 0.825604 0.091522 0.064 Uiso 1 1 calc R U . . .
C9 C 0.65298(16) 0.76896(14) 0.00489(11) 0.0462(5) Uani 1 1 d . . . . .
H9A H 0.650126 0.715376 0.013581 0.069 Uiso 1 1 calc R U . . .
H9B H 0.703548 0.776610 -0.022952 0.069 Uiso 1 1 calc R U . . .
H9C H 0.583436 0.783001 -0.019983 0.069 Uiso 1 1 calc R U . . .
C10 C 0.69265(16) 0.90307(12) 0.06138(12) 0.0415(5) Uani 1 1 d . . . . .
H10A H 0.623276 0.917658 0.036723 0.062 Uiso 1 1 calc R U . . .
H10B H 0.743280 0.910853 0.033615 0.062 Uiso 1 1 calc R U . . .
H10C H 0.714808 0.934446 0.105662 0.062 Uiso 1 1 calc R U . . .
C11 C 1.07225(13) 0.78952(10) 0.07280(8) 0.0262(3) Uani 1 1 d . . . . .
C12 C 1.16384(14) 0.83676(11) 0.12126(9) 0.0316(4) Uani 1 1 d . . . . .
H12A H 1.139393 0.886100 0.135923 0.047 Uiso 1 1 calc R U . . .
H12B H 1.219150 0.844730 0.097119 0.047 Uiso 1 1 calc R U . . .
H12C H 1.191674 0.809739 0.161799 0.047 Uiso 1 1 calc R U . . .
C13 C 1.10765(16) 0.71022(12) 0.05207(10) 0.0375(4) Uani 1 1 d . . . . .
H13A H 1.132223 0.683795 0.093413 0.056 Uiso 1 1 calc R U . . .
H13B H 1.164793 0.715586 0.028966 0.056 Uiso 1 1 calc R U . . .
H13C H 1.048480 0.680782 0.020628 0.056 Uiso 1 1 calc R U . . .
C14 C 1.03730(16) 0.83064(14) 0.00745(10) 0.0409(5) Uani 1 1 d . . . . .
H14A H 0.979004 0.801251 -0.024901 0.061 Uiso 1 1 calc R U . . .
H14B H 1.096135 0.835560 -0.014219 0.061 Uiso 1 1 calc R U . . .
H14C H 1.014456 0.881326 0.019787 0.061 Uiso 1 1 calc R U . . .
C15 C 1.00127(11) 0.80086(9) 0.35595(7) 0.0198(3) Uani 1 1 d . . . . .
C16 C 0.92040(12) 0.74799(9) 0.32386(8) 0.0208(3) Uani 1 1 d . . . . .
C17 C 0.83141(13) 0.74270(11) 0.34878(9) 0.0302(4) Uani 1 1 d . . . . .
H17 H 0.775839 0.706838 0.326932 0.036 Uiso 1 1 calc R U . . .
C18 C 0.82442(15) 0.79085(12) 0.40653(10) 0.0369(4) Uani 1 1 d . . . . .
H18 H 0.763702 0.787668 0.424160 0.044 Uiso 1 1 calc R U . . .
C19 C 0.90514(15) 0.84305(12) 0.43820(9) 0.0332(4) Uani 1 1 d . . . . .
H19 H 0.899168 0.875507 0.477387 0.040 Uiso 1 1 calc R U . . .
C20 C 0.99498(13) 0.84884(10) 0.41365(8) 0.0267(3) Uani 1 1 d . . . . .
H20 H 1.050593 0.884600 0.435677 0.032 Uiso 1 1 calc R U . . .
C21 C 1.17404(11) 0.85105(8) 0.33678(7) 0.0180(3) Uani 1 1 d . . . . .
C22 C 1.25955(11) 0.81568(8) 0.32135(7) 0.0175(3) Uani 1 1 d . . . . .
C23 C 1.35449(11) 0.85499(8) 0.32629(8) 0.0193(3) Uani 1 1 d . . . . .
C24 C 1.35438(12) 0.93318(9) 0.34544(8) 0.0212(3) Uani 1 1 d . . . . .
H24 H 1.417735 0.962479 0.350524 0.025 Uiso 1 1 calc R U . . .
C25 C 1.26725(12) 0.97110(9) 0.35759(8) 0.0210(3) Uani 1 1 d . . . . .
C26 C 1.17454(12) 0.92897(9) 0.35322(8) 0.0205(3) Uani 1 1 d . . . . .
H26 H 1.113914 0.952823 0.361227 0.025 Uiso 1 1 calc R U . . .
C27 C 1.27682(13) 1.05756(9) 0.37578(9) 0.0262(3) Uani 1 1 d . . . . .
C28 C 1.31927(15) 1.09492(10) 0.32073(10) 0.0322(4) Uani 1 1 d . . . . .
H28A H 1.270509 1.082972 0.275472 0.048 Uiso 1 1 calc R U . . .
H28B H 1.388013 1.075326 0.319470 0.048 Uiso 1 1 calc R U . . .
H28C H 1.326235 1.150196 0.332309 0.048 Uiso 1 1 calc R U . . .
C29 C 1.35292(18) 1.07643(11) 0.44648(10) 0.0401(4) Uani 1 1 d . . . . .
H29A H 1.420583 1.054464 0.446031 0.060 Uiso 1 1 calc R U . . .
H29B H 1.324116 1.055139 0.481836 0.060 Uiso 1 1 calc R U . . .
H29C H 1.362764 1.131776 0.456821 0.060 Uiso 1 1 calc R U . . .
C30 C 1.17099(16) 1.09141(10) 0.37749(12) 0.0374(4) Uani 1 1 d . . . . .
H30A H 1.180753 1.146633 0.388894 0.056 Uiso 1 1 calc R U . . .
H30B H 1.142532 1.069006 0.412477 0.056 Uiso 1 1 calc R U . . .
H30C H 1.122039 1.080225 0.332206 0.056 Uiso 1 1 calc R U . . .
C31 C 1.45254(12) 0.81494(9) 0.31698(9) 0.0239(3) Uani 1 1 d . . . . .
C32 C 1.54517(13) 0.87187(10) 0.32258(11) 0.0324(4) Uani 1 1 d . . . . .
H32A H 1.525584 0.907655 0.287627 0.049 Uiso 1 1 calc R U . . .
H32B H 1.605980 0.844280 0.315100 0.049 Uiso 1 1 calc R U . . .
H32C H 1.562960 0.899944 0.368576 0.049 Uiso 1 1 calc R U . . .
C33 C 1.43193(14) 0.76870(11) 0.24624(10) 0.0345(4) Uani 1 1 d . . . . .
H33A H 1.374309 0.730988 0.241814 0.052 Uiso 1 1 calc R U . . .
H33B H 1.495366 0.742652 0.241778 0.052 Uiso 1 1 calc R U . . .
H33C H 1.412936 0.802913 0.209888 0.052 Uiso 1 1 calc R U . . .
C34 C 1.48389(14) 0.76307(10) 0.37561(10) 0.0327(4) Uani 1 1 d . . . . .
H34A H 1.493811 0.793522 0.420205 0.049 Uiso 1 1 calc R U . . .
H34B H 1.549446 0.739051 0.372851 0.049 Uiso 1 1 calc R U . . .
H34C H 1.428342 0.723652 0.371033 0.049 Uiso 1 1 calc R U . . .
C35 C 0.89101(12) 0.62217(9) 0.25659(8) 0.0226(3) Uani 1 1 d . . . . .
H35A H 0.817664 0.629157 0.259573 0.027 Uiso 1 1 calc R U . . .
H35B H 0.925768 0.597345 0.297812 0.027 Uiso 1 1 calc R U . . .
C36 C 0.88597(12) 0.56367(9) 0.19376(8) 0.0237(3) Uani 1 1 d . . . . .
C37 C 0.99110(12) 0.54343(10) 0.17790(9) 0.0250(3) Uani 1 1 d . . . . .
H37A H 1.039764 0.528925 0.220113 0.030 Uiso 1 1 calc R U . . .
H37B H 1.022783 0.588437 0.163219 0.030 Uiso 1 1 calc R U . . .
C38 C 0.97558(13) 0.47723(10) 0.12056(9) 0.0293(3) Uani 1 1 d . . . . .
H38 H 1.044909 0.465207 0.110846 0.035 Uiso 1 1 calc R U . . .
C39 C 0.92931(16) 0.40729(11) 0.14375(11) 0.0360(4) Uani 1 1 d . . . . .
H39A H 0.977187 0.392526 0.186161 0.043 Uiso 1 1 calc R U . . .
H39B H 0.920961 0.364179 0.107409 0.043 Uiso 1 1 calc R U . . .
C40 C 0.82234(17) 0.42532(11) 0.15779(12) 0.0415(5) Uani 1 1 d . . . . .
H40 H 0.791720 0.379504 0.172961 0.050 Uiso 1 1 calc R U . . .
C41 C 0.83743(16) 0.49145(11) 0.21491(11) 0.0362(4) Uani 1 1 d . . . . .
H41A H 0.883984 0.476254 0.257637 0.043 Uiso 1 1 calc R U . . .
H41B H 0.768784 0.503109 0.224620 0.043 Uiso 1 1 calc R U . . .
C42 C 0.74886(16) 0.44772(13) 0.09243(13) 0.0501(6) Uani 1 1 d . . . . .
H42A H 0.679464 0.458801 0.101190 0.060 Uiso 1 1 calc R U . . .
H42B H 0.739119 0.405226 0.055401 0.060 Uiso 1 1 calc R U . . .
C43 C 0.79568(16) 0.51801(12) 0.06991(11) 0.0421(5) Uani 1 1 d . . . . .
H43 H 0.747192 0.532703 0.027019 0.051 Uiso 1 1 calc R U . . .
C44 C 0.81099(14) 0.58479(11) 0.12653(10) 0.0346(4) Uani 1 1 d . . . . .
H44A H 0.742307 0.597670 0.135583 0.042 Uiso 1 1 calc R U . . .
H44B H 0.840607 0.630007 0.110855 0.042 Uiso 1 1 calc R U . . .
C45 C 0.90169(16) 0.50057(11) 0.05512(10) 0.0373(4) Uani 1 1 d . . . . .
H45A H 0.931878 0.546115 0.040302 0.045 Uiso 1 1 calc R U . . .
H45B H 0.892761 0.458838 0.017463 0.045 Uiso 1 1 calc R U . . .
C46 C 1.25402(15) 0.65628(10) 0.44620(8) 0.0297(3) Uani 1 1 d . . . . .
H46A H 1.292882 0.699596 0.434221 0.036 Uiso 1 1 calc R U . . .
H46B H 1.193867 0.676622 0.462677 0.036 Uiso 1 1 calc R U . . .
C47 C 1.3264(2) 0.61867(14) 0.50431(11) 0.0498(6) Uani 1 1 d . . . . .
H47A H 1.390225 0.603987 0.490302 0.075 Uiso 1 1 calc R U . . .
H47B H 1.290170 0.573313 0.513850 0.075 Uiso 1 1 calc R U . . .
H47C H 1.345007 0.654627 0.545974 0.075 Uiso 1 1 calc R U . . .
C48 C 1.11781(15) 0.51091(10) 0.38312(10) 0.0327(4) Uani 1 1 d . . . . .
H48A H 1.076278 0.486905 0.338006 0.039 Uiso 1 1 calc R U . . .
H48B H 1.162459 0.471750 0.405919 0.039 Uiso 1 1 calc R U . . .
C49 C 1.0423(2) 0.53645(16) 0.42752(12) 0.0521(6) Uani 1 1 d . . . . .
H49A H 1.003165 0.579246 0.408304 0.078 Uiso 1 1 calc R U . . .
H49B H 1.082289 0.552326 0.474771 0.078 Uiso 1 1 calc R U . . .
H49C H 0.993062 0.494078 0.427852 0.078 Uiso 1 1 calc R U . . .
C50 C 1.30755(13) 0.55396(10) 0.32574(9) 0.0301(3) Uani 1 1 d . . . . .
H50A H 1.341796 0.598277 0.311748 0.036 Uiso 1 1 calc R U . . .
H50B H 1.361383 0.530905 0.360425 0.036 Uiso 1 1 calc R U . . .
C51 C 1.27173(16) 0.49573(12) 0.26254(11) 0.0398(4) Uani 1 1 d . . . . .
H51A H 1.230443 0.520760 0.224013 0.060 Uiso 1 1 calc R U . . .
H51B H 1.228552 0.454929 0.273448 0.060 Uiso 1 1 calc R U . . .
H51C H 1.333240 0.474213 0.249701 0.060 Uiso 1 1 calc R U . . .
F1 F 0.44623(12) 0.45376(9) 0.05007(6) 0.0555(4) Uani 1 1 d . . . . .
F2A F 0.3555(3) 0.5287(3) 0.10187(17) 0.0628(10) Uani 0.842(14) 1 d D U P A 1
F2B F 0.3379(10) 0.4956(16) 0.0999(8) 0.057(3) Uani 0.158(14) 1 d D U P A 2
F3A F 0.5060(4) 0.56641(15) 0.09114(16) 0.0648(9) Uani 0.842(14) 1 d D U P A 1
F3B F 0.459(2) 0.5711(8) 0.0904(10) 0.073(3) Uani 0.158(14) 1 d D U P A 2
F4A F 0.6295(5) 0.6324(2) 0.3356(3) 0.0449(9) Uani 0.71(3) 1 d D . P B 1
F4B F 0.5720(11) 0.5675(14) 0.3962(9) 0.046(3) Uani 0.29(3) 1 d D . P B 2
F5A F 0.7382(3) 0.5498(3) 0.3733(4) 0.0471(11) Uani 0.71(3) 1 d D . P B 1
F5B F 0.659(2) 0.6268(7) 0.3402(11) 0.070(4) Uani 0.29(3) 1 d D . P B 2
F6A F 0.5911(9) 0.5531(7) 0.4022(4) 0.0609(18) Uani 0.71(3) 1 d D . P B 1
F6B F 0.7241(11) 0.5350(9) 0.3948(11) 0.055(3) Uani 0.29(3) 1 d D . P B 2
F7 F 0.14054(10) 0.18078(8) 0.15555(8) 0.0601(4) Uani 1 1 d . . . . .
F8 F 0.04577(9) 0.24877(8) 0.20956(7) 0.0497(3) Uani 1 1 d . . . . .
F9 F 0.12209(9) 0.29765(8) 0.13935(6) 0.0484(3) Uani 1 1 d . . . . .
F10 F 0.37626(13) 0.29500(9) 0.48058(6) 0.0568(4) Uani 1 1 d . . . C 2
F11 F 0.34665(11) 0.40756(7) 0.45294(6) 0.0452(3) Uani 1 1 d . . . D 2
F12 F 0.21798(11) 0.33024(9) 0.44676(7) 0.0535(3) Uani 1 1 d . . . E 2
F13A F 0.4460(7) -0.0306(4) 0.0768(3) 0.0508(15) Uani 0.72(2) 1 d D U P F 1
F13B F 0.4299(17) -0.0225(9) 0.0697(7) 0.036(2) Uani 0.28(2) 1 d D U P F 2
F14A F 0.4479(8) -0.0143(3) 0.1836(2) 0.0690(15) Uani 0.72(2) 1 d D . P F 1
F14B F 0.4908(15) -0.0238(8) 0.1765(8) 0.069(3) Uani 0.28(2) 1 d D . P F 2
F15A F 0.3267(2) 0.0310(3) 0.1114(4) 0.0543(10) Uani 0.72(2) 1 d D . P F 1
F15B F 0.3470(14) 0.0209(7) 0.1408(14) 0.068(4) Uani 0.28(2) 1 d D . P F 2
F16A F 0.7309(6) 0.1168(4) 0.0379(4) 0.0550(13) Uani 0.61(2) 1 d D U P G 1
F16B F 0.7809(6) 0.2281(4) 0.0932(5) 0.0317(17) Uani 0.39(2) 1 d D U P G 2
F17A F 0.6510(5) 0.2138(8) 0.0002(3) 0.0665(18) Uani 0.61(2) 1 d D U P G 1
F17B F 0.7107(13) 0.1336(8) 0.0178(9) 0.067(3) Uani 0.39(2) 1 d D U P G 2
F18A F 0.7766(6) 0.2261(4) 0.0905(4) 0.065(2) Uani 0.61(2) 1 d D U P G 1
F18B F 0.6497(9) 0.2438(9) 0.0129(6) 0.065(2) Uani 0.39(2) 1 d D U P G 2
F19 F 0.61131(9) 0.05913(6) 0.41279(6) 0.0395(3) Uani 1 1 d . . . . .
F20 F 0.64530(12) 0.14021(8) 0.50182(6) 0.0489(3) Uani 1 1 d . . . . .
F21 F 0.76882(9) 0.07583(7) 0.47476(7) 0.0459(3) Uani 1 1 d . . . . .
F22A F 0.93812(12) 0.33621(14) 0.33182(13) 0.0696(9) Uani 0.864(5) 1 d D . P H 1
F22B F 0.9300(7) 0.3624(5) 0.3853(9) 0.058(4) Uani 0.136(5) 1 d D . P H 2
F23A F 0.96915(16) 0.32695(19) 0.43918(11) 0.0782(9) Uani 0.864(5) 1 d D . P H 1
F23B F 0.9947(8) 0.2728(10) 0.4316(8) 0.068(4) Uani 0.136(5) 1 d D . P H 2
F24A F 0.99524(12) 0.23490(10) 0.37230(15) 0.0669(8) Uani 0.864(5) 1 d D . P H 1
F24B F 0.9589(10) 0.2680(11) 0.3248(7) 0.077(5) Uani 0.136(5) 1 d D . P H 2
C52 C 0.54785(11) 0.37223(9) 0.24288(7) 0.0194(3) Uani 1 1 d . . . . .
C53 C 0.59034(12) 0.42729(8) 0.29761(8) 0.0198(3) Uani 1 1 d . . . . .
H53 H 0.621070 0.411394 0.341638 0.024 Uiso 1 1 calc R U . . .
C54 C 0.58908(12) 0.50474(9) 0.28968(9) 0.0242(3) Uani 1 1 d . . . . .
C55 C 0.54492(14) 0.53077(10) 0.22657(10) 0.0298(4) Uani 1 1 d . . . . .
H55 H 0.543518 0.583653 0.221317 0.036 Uiso 1 1 calc R U . . .
C56 C 0.50293(14) 0.47731(11) 0.17146(9) 0.0298(4) Uani 1 1 d . . . . .
C57 C 0.50420(13) 0.39986(10) 0.17923(8) 0.0249(3) Uani 1 1 d . . . . .
H57 H 0.474670 0.364608 0.140351 0.030 Uiso 1 1 calc R U . . .
C58 C 0.45057(19) 0.50481(14) 0.10329(11) 0.0452(4) Uani 1 1 d D . . . .
C59 C 0.63608(14) 0.55893(10) 0.35118(11) 0.0331(3) Uani 1 1 d D . . . .
C60 C 0.42115(11) 0.28229(8) 0.27876(7) 0.0172(3) Uani 1 1 d . . . . .
C61 C 0.41210(12) 0.30437(8) 0.34604(7) 0.0188(3) Uani 1 1 d . . . . .
H61 H 0.474077 0.316272 0.381551 0.023 Uiso 1 1 calc R U . . .
C62 C 0.31533(12) 0.30936(9) 0.36232(8) 0.0214(3) Uani 1 1 d . . . . .
C63 C 0.22236(12) 0.29203(9) 0.31236(9) 0.0240(3) Uani 1 1 d . . . . .
H63 H 0.156207 0.294649 0.323555 0.029 Uiso 1 1 calc R U . . .
C64 C 0.22994(12) 0.27082(9) 0.24566(8) 0.0232(3) Uani 1 1 d . . . . .
C65 C 0.32658(12) 0.26679(8) 0.22914(8) 0.0203(3) Uani 1 1 d . . . . .
H65 H 0.328430 0.253039 0.182586 0.024 Uiso 1 1 calc R U . . .
C66 C 0.13384(14) 0.24949(11) 0.18836(10) 0.0344(4) Uani 1 1 d . . . . .
C67 C 0.31326(14) 0.33431(10) 0.43525(9) 0.0287(3) Uani 1 1 d . . . . .
C68 C 0.53549(11) 0.22150(9) 0.19239(7) 0.0197(3) Uani 1 1 d . . . . .
C69 C 0.60341(12) 0.23112(9) 0.14940(8) 0.0233(3) Uani 1 1 d . . . . .
H69 H 0.640909 0.278538 0.153306 0.028 Uiso 1 1 calc R U . . .
C70 C 0.61751(12) 0.17300(10) 0.10103(8) 0.0261(3) Uani 1 1 d . . . . .
C71 C 0.56291(13) 0.10357(10) 0.09237(8) 0.0256(3) Uani 1 1 d . . . . .
H71 H 0.572342 0.064229 0.059116 0.031 Uiso 1 1 calc R U . . .
C72 C 0.49396(13) 0.09306(9) 0.13367(8) 0.0231(3) Uani 1 1 d . . . . .
C73 C 0.48142(12) 0.15062(9) 0.18298(7) 0.0209(3) Uani 1 1 d . . . . .
H73 H 0.434661 0.141496 0.211138 0.025 Uiso 1 1 calc R U . . .
C74 C 0.43200(16) 0.01930(10) 0.12689(9) 0.0327(3) Uani 1 1 d D . . . .
C75 C 0.69207(15) 0.18680(13) 0.05703(10) 0.0376(4) Uani 1 1 d D . . . .
C76 C 0.63117(11) 0.25850(8) 0.31790(7) 0.0183(3) Uani 1 1 d . . . . .
C77 C 0.73489(12) 0.28568(9) 0.32485(8) 0.0210(3) Uani 1 1 d . . . . .
H77 H 0.747794 0.323924 0.297203 0.025 Uiso 1 1 calc R U . . .
C78 C 0.81900(12) 0.25829(10) 0.37089(9) 0.0247(3) Uani 1 1 d . . . . .
C79 C 0.80390(12) 0.20179(10) 0.41199(8) 0.0254(3) Uani 1 1 d . . . . .
H79 H 0.861427 0.183322 0.443745 0.030 Uiso 1 1 calc R U . . .
C80 C 0.70262(12) 0.17332(9) 0.40524(8) 0.0222(3) Uani 1 1 d . . . . .
C81 C 0.61784(12) 0.20145(9) 0.35957(7) 0.0199(3) Uani 1 1 d . . . . .
H81 H 0.549114 0.181348 0.356645 0.024 Uiso 1 1 calc R U . . .
C82 C 0.68229(14) 0.11259(10) 0.44848(9) 0.0288(3) Uani 1 1 d . . . . .
C83 C 0.92892(13) 0.28928(11) 0.37785(10) 0.0342(4) Uani 1 1 d D . . . .
B1 B 0.53389(13) 0.28360(9) 0.25757(8) 0.0176(3) Uani 1 1 d . . . . .
C1SA C -0.0059(5) 0.0206(4) 0.1669(5) 0.080(3) Uani 0.682(3) 1 d . . P I 1
H1SG H 0.056014 -0.006012 0.188867 0.120 Uiso 0.682(3) 1 calc R U P I 1
H1SH H 0.014571 0.073547 0.163670 0.120 Uiso 0.682(3) 1 calc R U P I 1
H1SI H -0.036091 -0.004534 0.120500 0.120 Uiso 0.682(3) 1 calc R U P I 1
C2SA C -0.0861(3) 0.0187(2) 0.2094(2) 0.0406(8) Uani 0.682(3) 1 d . . P I 1
C3SA C -0.1496(3) 0.07941(19) 0.21400(18) 0.0417(7) Uani 0.682(3) 1 d . . P I 1
H3SE H -0.139293 0.123878 0.192740 0.050 Uiso 0.682(3) 1 calc R U P I 1
C4SA C -0.2278(3) 0.0763(2) 0.24912(18) 0.0435(8) Uani 0.682(3) 1 d . . P I 1
H4SE H -0.270791 0.118462 0.251608 0.052 Uiso 0.682(3) 1 calc R U P I 1
C5SA C -0.2441(4) 0.0121(4) 0.2808(3) 0.0448(12) Uani 0.682(3) 1 d . . P I 1
H5SG H -0.297484 0.010143 0.305265 0.054 Uiso 0.682(3) 1 calc R U P I 1
C6SA C -0.1809(3) -0.04939(19) 0.27595(17) 0.0438(7) Uani 0.682(3) 1 d . . P I 1
H6SA H -0.191744 -0.094328 0.296410 0.053 Uiso 0.682(3) 1 calc R U P I 1
C7SA C -0.1020(2) -0.0447(2) 0.24116(17) 0.0388(7) Uani 0.682(3) 1 d . . P I 1
H7SA H -0.057875 -0.086332 0.239260 0.047 Uiso 0.682(3) 1 calc R U P I 1
C1SB C 0.024(3) 0.018(3) 0.173(2) 0.093(12) Uani 0.120(3) 1 d D U P J 2
H1SA H 0.050986 0.042999 0.138081 0.139 Uiso 0.120(3) 1 calc R U P J 2
H1SB H 0.074812 0.027011 0.217411 0.139 Uiso 0.120(3) 1 calc R U P J 2
H1SC H 0.013747 -0.036586 0.158651 0.139 Uiso 0.120(3) 1 calc R U P J 2
C2SB C -0.088(2) 0.0538(16) 0.1784(16) 0.083(7) Uani 0.120(3) 1 d D U P J 2
H2SA H -0.144733 0.043692 0.135631 0.099 Uiso 0.120(3) 1 calc R U P J 2
H2SB H -0.082489 0.108517 0.195525 0.099 Uiso 0.120(3) 1 calc R U P J 2
C3SB C -0.0958(16) -0.0036(14) 0.2383(11) 0.052(4) Uani 0.120(3) 1 d D U P J 2
H3SA H -0.111215 -0.057843 0.220462 0.062 Uiso 0.120(3) 1 calc R U P J 2
H3SB H -0.035954 0.002585 0.279407 0.062 Uiso 0.120(3) 1 calc R U P J 2
C4SB C -0.1998(19) 0.0436(15) 0.2471(13) 0.068(5) Uani 0.120(3) 1 d D U P J 2
H4SA H -0.184662 0.098742 0.260790 0.081 Uiso 0.120(3) 1 calc R U P J 2
H4SB H -0.260647 0.034561 0.206810 0.081 Uiso 0.120(3) 1 calc R U P J 2
C5SB C -0.208(3) -0.006(2) 0.311(2) 0.096(11) Uani 0.120(3) 1 d D U P J 2
H5SA H -0.267298 0.010681 0.329450 0.144 Uiso 0.120(3) 1 calc R U P J 2
H5SB H -0.217319 -0.059776 0.294811 0.144 Uiso 0.120(3) 1 calc R U P J 2
H5SC H -0.142805 0.003163 0.347745 0.144 Uiso 0.120(3) 1 calc R U P J 2
C1SC C -0.032(2) 0.0252(19) 0.1218(11) 0.154(13) Uani 0.198(3) 1 d D U P K 3
H1SD H 0.022778 -0.000443 0.104453 0.232 Uiso 0.198(3) 1 calc R U P K 3
H1SE H -0.101045 0.008963 0.091388 0.232 Uiso 0.198(3) 1 calc R U P K 3
H1SF H -0.021647 0.080421 0.122774 0.232 Uiso 0.198(3) 1 calc R U P K 3
C2SC C -0.028(3) 0.004(2) 0.1966(14) 0.181(13) Uani 0.198(3) 1 d D U P K 3
H2SC H -0.038588 -0.051740 0.196047 0.218 Uiso 0.198(3) 1 calc R U P K 3
H2SD H 0.041028 0.019915 0.227518 0.218 Uiso 0.198(3) 1 calc R U P K 3
C3SC C -0.117(3) 0.045(2) 0.2239(18) 0.183(12) Uani 0.198(3) 1 d D U P K 3
H3SC H -0.180596 0.045184 0.185753 0.220 Uiso 0.198(3) 1 calc R U P K 3
H3SD H -0.093607 0.098919 0.240209 0.220 Uiso 0.198(3) 1 calc R U P K 3
C4SC C -0.144(3) 0.005(3) 0.2849(17) 0.193(13) Uani 0.198(3) 1 d D U P K 3
H4SC H -0.109025 0.032222 0.330197 0.232 Uiso 0.198(3) 1 calc R U P K 3
H4SD H -0.123079 -0.048501 0.283711 0.232 Uiso 0.198(3) 1 calc R U P K 3
C5SC C -0.267(2) 0.009(3) 0.2706(17) 0.116(11) Uani 0.198(3) 1 d D U P K 3
H5SD H -0.292189 -0.014623 0.306307 0.174 Uiso 0.198(3) 1 calc R U P K 3
H5SE H -0.286127 0.062709 0.271441 0.174 Uiso 0.198(3) 1 calc R U P K 3
H5SF H -0.300075 -0.017399 0.225308 0.174 Uiso 0.198(3) 1 calc R U P K 3
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 P1 O2 117.17(6) . . ?
O1 P1 O3 98.72(6) . . ?
O1 P1 N1 125.48(6) . . ?
O1 P1 N2 86.27(5) . . ?
O2 P1 O3 96.15(5) . . ?
O2 P1 N1 114.25(6) . . ?
O2 P1 N2 84.62(5) . . ?
O3 P1 N1 92.62(6) . . ?
O3 P1 N2 173.86(5) . . ?
N1 P1 N2 81.54(6) . . ?
O1 Si1 C46 106.13(7) . . ?
O1 Si1 C48 101.69(7) . . ?
O1 Si1 C50 109.05(7) . . ?
C46 Si1 C48 112.19(9) . . ?
C50 Si1 C46 113.95(8) . . ?
C50 Si1 C48 112.82(9) . . ?
P1 O1 Si1 137.33(7) . . ?
C1 O2 P1 117.40(9) . . ?
C22 O3 P1 111.22(9) . . ?
C15 N1 P1 120.29(10) . . ?
C15 N1 C21 128.43(13) . . ?
C21 N1 P1 110.70(10) . . ?
C6 N2 P1 98.69(8) . . ?
C6 N2 C35 112.74(12) . . ?
C16 N2 P1 102.38(9) . . ?
C16 N2 C6 110.97(12) . . ?
C16 N2 C35 110.70(11) . . ?
C35 N2 P1 120.42(9) . . ?
C2 C1 O2 121.81(13) . . ?
C6 C1 O2 115.71(13) . . ?
C6 C1 C2 122.48(13) . . ?
C1 C2 C3 114.15(14) . . ?
C1 C2 C11 122.58(13) . . ?
C3 C2 C11 123.26(14) . . ?
C2 C3 H3 117.6 . . ?
C2 C3 C4 124.79(15) . . ?
C4 C3 H3 117.6 . . ?
C3 C4 C7 119.19(15) . . ?
C5 C4 C3 118.20(14) . . ?
C5 C4 C7 122.58(15) . . ?
C4 C5 H5 120.9 . . ?
C6 C5 C4 118.21(14) . . ?
C6 C5 H5 120.9 . . ?
C1 C6 N2 113.16(12) . . ?
C1 C6 C5 122.10(14) . . ?
C5 C6 N2 124.64(13) . . ?
C4 C7 C9 107.97(15) . . ?
C8 C7 C4 111.66(15) . . ?
C8 C7 C9 108.75(17) . . ?
C8 C7 C10 108.51(16) . . ?
C10 C7 C4 109.83(15) . . ?
C10 C7 C9 110.12(17) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
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 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C2 C11 C13 108.73(14) . . ?
C2 C11 C14 111.05(14) . . ?
C12 C11 C2 110.63(13) . . ?
C12 C11 C13 110.32(15) . . ?
C12 C11 C14 107.64(15) . . ?
C14 C11 C13 108.45(15) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 N1 113.71(13) . . ?
C16 C15 C20 121.11(14) . . ?
C20 C15 N1 125.08(14) . . ?
C15 C16 N2 112.72(12) . . ?
C17 C16 N2 127.11(14) . . ?
C17 C16 C15 120.17(14) . . ?
C16 C17 H17 120.5 . . ?
C16 C17 C18 119.03(16) . . ?
C18 C17 H17 120.5 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.46(16) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 121.03(16) . . ?
C20 C19 H19 119.5 . . ?
C15 C20 H20 120.9 . . ?
C19 C20 C15 118.20(16) . . ?
C19 C20 H20 120.9 . . ?
C22 C21 N1 109.75(13) . . ?
C22 C21 C26 122.15(13) . . ?
C26 C21 N1 127.89(13) . . ?
C21 C22 O3 111.76(12) . . ?
C21 C22 C23 122.31(14) . . ?
C23 C22 O3 125.93(13) . . ?
C22 C23 C24 114.43(13) . . ?
C22 C23 C31 122.50(13) . . ?
C24 C23 C31 122.91(13) . . ?
C23 C24 H24 117.8 . . ?
C25 C24 C23 124.41(14) . . ?
C25 C24 H24 117.8 . . ?
C24 C25 C27 119.04(14) . . ?
C26 C25 C24 118.95(14) . . ?
C26 C25 C27 122.01(14) . . ?
C21 C26 C25 117.59(14) . . ?
C21 C26 H26 121.2 . . ?
C25 C26 H26 121.2 . . ?
C25 C27 C28 109.05(14) . . ?
C29 C27 C25 109.36(14) . . ?
C29 C27 C28 109.42(15) . . ?
C29 C27 C30 108.90(16) . . ?
C30 C27 C25 112.32(14) . . ?
C30 C27 C28 107.75(15) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C23 C31 C32 111.79(13) . . ?
C23 C31 C33 110.87(13) . . ?
C23 C31 C34 107.51(13) . . ?
C32 C31 C34 107.84(14) . . ?
C33 C31 C32 107.82(14) . . ?
C33 C31 C34 110.99(15) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N2 C35 H35A 106.4 . . ?
N2 C35 H35B 106.4 . . ?
N2 C35 C36 123.66(12) . . ?
H35A C35 H35B 106.5 . . ?
C36 C35 H35A 106.4 . . ?
C36 C35 H35B 106.4 . . ?
C35 C36 C41 102.44(13) . . ?
C35 C36 C44 113.54(13) . . ?
C37 C36 C35 116.39(13) . . ?
C37 C36 C41 108.10(14) . . ?
C37 C36 C44 108.30(14) . . ?
C44 C36 C41 107.45(14) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 C38 110.63(13) . . ?
H37A C37 H37B 108.1 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C37 C38 H38 109.3 . . ?
C39 C38 C37 109.63(15) . . ?
C39 C38 H38 109.3 . . ?
C39 C38 C45 110.08(15) . . ?
C45 C38 C37 109.21(15) . . ?
C45 C38 H38 109.3 . . ?
C38 C39 H39A 109.8 . . ?
C38 C39 H39B 109.8 . . ?
C38 C39 C40 109.37(16) . . ?
H39A C39 H39B 108.2 . . ?
C40 C39 H39A 109.8 . . ?
C40 C39 H39B 109.8 . . ?
C39 C40 H40 109.6 . . ?
C39 C40 C41 108.86(16) . . ?
C41 C40 H40 109.6 . . ?
C42 C40 C39 109.65(18) . . ?
C42 C40 H40 109.6 . . ?
C42 C40 C41 109.60(18) . . ?
C36 C41 H41A 109.4 . . ?
C36 C41 H41B 109.4 . . ?
C40 C41 C36 111.30(16) . . ?
C40 C41 H41A 109.4 . . ?
C40 C41 H41B 109.4 . . ?
H41A C41 H41B 108.0 . . ?
C40 C42 H42A 109.8 . . ?
C40 C42 H42B 109.8 . . ?
C40 C42 C43 109.27(15) . . ?
H42A C42 H42B 108.3 . . ?
C43 C42 H42A 109.8 . . ?
C43 C42 H42B 109.8 . . ?
C42 C43 H43 109.1 . . ?
C42 C43 C44 110.68(19) . . ?
C44 C43 H43 109.1 . . ?
C45 C43 C42 109.88(17) . . ?
C45 C43 H43 109.1 . . ?
C45 C43 C44 108.85(16) . . ?
C36 C44 H44A 109.6 . . ?
C36 C44 H44B 109.6 . . ?
C43 C44 C36 110.32(15) . . ?
C43 C44 H44A 109.6 . . ?
C43 C44 H44B 109.6 . . ?
H44A C44 H44B 108.1 . . ?
C38 C45 H45A 109.9 . . ?
C38 C45 H45B 109.9 . . ?
C43 C45 C38 109.15(16) . . ?
C43 C45 H45A 109.9 . . ?
C43 C45 H45B 109.9 . . ?
H45A C45 H45B 108.3 . . ?
Si1 C46 H46A 109.1 . . ?
Si1 C46 H46B 109.1 . . ?
H46A C46 H46B 107.9 . . ?
C47 C46 Si1 112.38(14) . . ?
C47 C46 H46A 109.1 . . ?
C47 C46 H46B 109.1 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si1 C48 H48A 108.7 . . ?
Si1 C48 H48B 108.7 . . ?
H48A C48 H48B 107.6 . . ?
C49 C48 Si1 114.28(14) . . ?
C49 C48 H48A 108.7 . . ?
C49 C48 H48B 108.7 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si1 C50 H50A 108.2 . . ?
Si1 C50 H50B 108.2 . . ?
H50A C50 H50B 107.4 . . ?
C51 C50 Si1 116.34(13) . . ?
C51 C50 H50A 108.2 . . ?
C51 C50 H50B 108.2 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 C57 115.84(14) . . ?
C53 C52 B1 119.92(13) . . ?
C57 C52 B1 123.46(13) . . ?
C52 C53 H53 119.0 . . ?
C54 C53 C52 122.08(14) . . ?
C54 C53 H53 119.0 . . ?
C53 C54 C59 118.01(15) . . ?
C55 C54 C53 121.13(15) . . ?
C55 C54 C59 120.86(15) . . ?
C54 C55 H55 121.1 . . ?
C56 C55 C54 117.88(15) . . ?
C56 C55 H55 121.1 . . ?
C55 C56 C57 121.10(15) . . ?
C55 C56 C58 118.48(17) . . ?
C57 C56 C58 120.35(18) . . ?
C52 C57 H57 119.0 . . ?
C56 C57 C52 121.97(15) . . ?
C56 C57 H57 119.0 . . ?
F1 C58 F2A 109.5(3) . . ?
F1 C58 F2B 93.7(9) . . ?
F1 C58 F3A 105.3(2) . . ?
F1 C58 C56 113.33(17) . . ?
F2A C58 F3A 105.3(2) . . ?
F2A C58 C56 112.5(2) . . ?
F2B C58 C56 103.9(6) . . ?
F3A C58 C56 110.3(2) . . ?
F3B C58 F1 114.0(11) . . ?
F3B C58 F2B 102.5(9) . . ?
F3B C58 C56 123.2(10) . . ?
F4A C59 C54 111.4(3) . . ?
F4B C59 C54 112.2(10) . . ?
F5A C59 F4A 104.4(3) . . ?
F5A C59 C54 111.2(3) . . ?
F5B C59 F4B 104.8(12) . . ?
F5B C59 F6B 106.3(7) . . ?
F5B C59 C54 117.0(10) . . ?
F6A C59 F4A 107.4(5) . . ?
F6A C59 F5A 109.1(4) . . ?
F6A C59 C54 112.9(4) . . ?
F6B C59 F4B 99.5(12) . . ?
F6B C59 C54 115.2(5) . . ?
C61 C60 B1 122.46(12) . . ?
C65 C60 C61 115.66(13) . . ?
C65 C60 B1 121.54(13) . . ?
C60 C61 H61 119.0 . . ?
C62 C61 C60 122.08(14) . . ?
C62 C61 H61 119.0 . . ?
C61 C62 C63 121.21(14) . . ?
C61 C62 C67 118.35(14) . . ?
C63 C62 C67 120.44(14) . . ?
C62 C63 H63 121.3 . . ?
C64 C63 C62 117.40(14) . . ?
C64 C63 H63 121.3 . . ?
C63 C64 C65 121.45(14) . . ?
C63 C64 C66 121.30(15) . . ?
C65 C64 C66 117.24(15) . . ?
C60 C65 H65 118.9 . . ?
C64 C65 C60 122.18(14) . . ?
C64 C65 H65 118.9 . . ?
F7 C66 F9 105.00(17) . . ?
F7 C66 C64 111.64(14) . . ?
F8 C66 F7 107.76(17) . . ?
F8 C66 F9 107.02(15) . . ?
F8 C66 C64 113.35(16) . . ?
F9 C66 C64 111.61(16) . . ?
F10 C67 F11 105.56(16) . . ?
F10 C67 C62 112.61(13) . . ?
F11 C67 C62 111.41(14) . . ?
F12 C67 F10 107.98(15) . . ?
F12 C67 F11 105.15(14) . . ?
F12 C67 C62 113.55(15) . . ?
C69 C68 C73 116.01(14) . . ?
C69 C68 B1 121.68(13) . . ?
C73 C68 B1 121.59(13) . . ?
C68 C69 H69 119.1 . . ?
C70 C69 C68 121.79(15) . . ?
C70 C69 H69 119.1 . . ?
C69 C70 C75 119.10(16) . . ?
C71 C70 C69 121.22(15) . . ?
C71 C70 C75 119.67(15) . . ?
C70 C71 H71 121.0 . . ?
C70 C71 C72 118.05(14) . . ?
C72 C71 H71 121.0 . . ?
C71 C72 C73 120.73(15) . . ?
C71 C72 C74 120.88(14) . . ?
C73 C72 C74 118.39(15) . . ?
C68 C73 H73 118.9 . . ?
C72 C73 C68 122.18(14) . . ?
C72 C73 H73 118.9 . . ?
F13A C74 F15A 105.3(4) . . ?
F13A C74 C72 113.9(4) . . ?
F13B C74 F14B 102.1(10) . . ?
F13B C74 C72 112.8(8) . . ?
F14A C74 F13A 108.1(4) . . ?
F14A C74 F15A 103.9(3) . . ?
F14A C74 C72 114.2(3) . . ?
F14B C74 C72 105.6(7) . . ?
F15A C74 C72 110.6(2) . . ?
F15B C74 F13B 112.8(11) . . ?
F15B C74 F14B 103.4(7) . . ?
F15B C74 C72 118.0(5) . . ?
F16A C75 C70 108.5(4) . . ?
F16B C75 F18B 96.9(7) . . ?
F16B C75 C70 112.3(4) . . ?
F17A C75 F16A 105.2(4) . . ?
F17A C75 F18A 111.4(6) . . ?
F17A C75 C70 114.9(4) . . ?
F17B C75 F16B 112.8(8) . . ?
F17B C75 F18B 105.0(7) . . ?
F17B C75 C70 119.2(6) . . ?
F18A C75 F16A 102.9(5) . . ?
F18A C75 C70 113.0(4) . . ?
F18B C75 C70 107.7(5) . . ?
C77 C76 B1 121.81(13) . . ?
C81 C76 C77 116.06(13) . . ?
C81 C76 B1 121.64(13) . . ?
C76 C77 H77 119.0 . . ?
C78 C77 C76 121.97(14) . . ?
C78 C77 H77 119.0 . . ?
C77 C78 C79 121.00(14) . . ?
C77 C78 C83 120.72(15) . . ?
C79 C78 C83 118.29(15) . . ?
C78 C79 H79 121.0 . . ?
C80 C79 C78 118.05(14) . . ?
C80 C79 H79 121.0 . . ?
C79 C80 C81 121.01(14) . . ?
C79 C80 C82 120.06(14) . . ?
C81 C80 C82 118.92(14) . . ?
C76 C81 H81 119.0 . . ?
C80 C81 C76 121.90(14) . . ?
C80 C81 H81 119.0 . . ?
F19 C82 F21 106.12(15) . . ?
F19 C82 C80 112.46(14) . . ?
F20 C82 F19 106.02(15) . . ?
F20 C82 F21 106.68(14) . . ?
F20 C82 C80 112.41(15) . . ?
F21 C82 C80 112.65(14) . . ?
F22A C83 F23A 106.2(2) . . ?
F22A C83 F24A 105.8(2) . . ?
F22A C83 C78 114.49(16) . . ?
F22B C83 C78 109.0(4) . . ?
F23A C83 C78 112.34(17) . . ?
F23B C83 F22B 103.6(10) . . ?
F23B C83 C78 114.3(5) . . ?
F24A C83 F23A 104.6(2) . . ?
F24A C83 C78 112.56(17) . . ?
F24B C83 F22B 109.2(11) . . ?
F24B C83 F23B 110.7(12) . . ?
F24B C83 C78 109.8(5) . . ?
C52 B1 C60 102.26(11) . . ?
C52 B1 C76 112.14(12) . . ?
C68 B1 C52 114.52(12) . . ?
C68 B1 C60 112.54(12) . . ?
C68 B1 C76 102.44(11) . . ?
C76 B1 C60 113.39(12) . . ?
H1SG C1SA H1SH 109.5 . . ?
H1SG C1SA H1SI 109.5 . . ?
H1SH C1SA H1SI 109.5 . . ?
C2SA C1SA H1SG 109.5 . . ?
C2SA C1SA H1SH 109.5 . . ?
C2SA C1SA H1SI 109.5 . . ?
C3SA C2SA C1SA 120.5(5) . . ?
C7SA C2SA C1SA 121.0(4) . . ?
C7SA C2SA C3SA 118.4(4) . . ?
C2SA C3SA H3SE 119.5 . . ?
C4SA C3SA C2SA 120.9(3) . . ?
C4SA C3SA H3SE 119.5 . . ?
C3SA C4SA H4SE 119.7 . . ?
C3SA C4SA C5SA 120.6(3) . . ?
C5SA C4SA H4SE 119.7 . . ?
C4SA C5SA H5SG 120.6 . . ?
C4SA C5SA C6SA 118.8(4) . . ?
C6SA C5SA H5SG 120.6 . . ?
C5SA C6SA H6SA 120.1 . . ?
C7SA C6SA C5SA 119.7(4) . . ?
C7SA C6SA H6SA 120.1 . . ?
C2SA C7SA C6SA 121.6(3) . . ?
C2SA C7SA H7SA 119.2 . . ?
C6SA C7SA H7SA 119.2 . . ?
H1SA C1SB H1SB 109.5 . . ?
H1SA C1SB H1SC 109.5 . . ?
H1SB C1SB H1SC 109.5 . . ?
C2SB C1SB H1SA 109.5 . . ?
C2SB C1SB H1SB 109.5 . . ?
C2SB C1SB H1SC 109.5 . . ?
C1SB C2SB H2SA 113.7 . . ?
C1SB C2SB H2SB 113.7 . . ?
C1SB C2SB C3SB 89.7(18) . . ?
H2SA C2SB H2SB 110.9 . . ?
C3SB C2SB H2SA 113.7 . . ?
C3SB C2SB H2SB 113.7 . . ?
C2SB C3SB H3SA 114.4 . . ?
C2SB C3SB H3SB 114.4 . . ?
H3SA C3SB H3SB 111.5 . . ?
C4SB C3SB C2SB 85.7(18) . . ?
C4SB C3SB H3SA 114.4 . . ?
C4SB C3SB H3SB 114.4 . . ?
C3SB C4SB H4SA 113.8 . . ?
C3SB C4SB H4SB 113.8 . . ?
H4SA C4SB H4SB 111.0 . . ?
C5SB C4SB C3SB 89.2(18) . . ?
C5SB C4SB H4SA 113.8 . . ?
C5SB C4SB H4SB 113.8 . . ?
C4SB C5SB H5SA 109.5 . . ?
C4SB C5SB H5SB 109.5 . . ?
C4SB C5SB H5SC 109.5 . . ?
H5SA C5SB H5SB 109.5 . . ?
H5SA C5SB H5SC 109.5 . . ?
H5SB C5SB H5SC 109.5 . . ?
H1SD C1SC H1SE 109.5 . . ?
H1SD C1SC H1SF 109.5 . . ?
H1SE C1SC H1SF 109.5 . . ?
C2SC C1SC H1SD 109.5 . . ?
C2SC C1SC H1SE 109.5 . . ?
C2SC C1SC H1SF 109.5 . . ?
C1SC C2SC H2SC 109.9 . . ?
C1SC C2SC H2SD 109.9 . . ?
H2SC C2SC H2SD 108.3 . . ?
C3SC C2SC C1SC 109(3) . . ?
C3SC C2SC H2SC 109.9 . . ?
C3SC C2SC H2SD 109.9 . . ?
C2SC C3SC H3SC 109.4 . . ?
C2SC C3SC H3SD 109.4 . . ?
C2SC C3SC C4SC 111(3) . . ?
H3SC C3SC H3SD 108.0 . . ?
C4SC C3SC H3SC 109.4 . . ?
C4SC C3SC H3SD 109.4 . . ?
C3SC C4SC H4SC 111.1 . . ?
C3SC C4SC H4SD 111.1 . . ?
C3SC C4SC C5SC 103(3) . . ?
H4SC C4SC H4SD 109.1 . . ?
C5SC C4SC H4SC 111.1 . . ?
C5SC C4SC H4SD 111.1 . . ?
C4SC C5SC H5SD 109.5 . . ?
C4SC C5SC H5SE 109.5 . . ?
C4SC C5SC H5SF 109.5 . . ?
H5SD C5SC H5SE 109.5 . . ?
H5SD C5SC H5SF 109.5 . . ?
H5SE C5SC H5SF 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O1 1.5289(11) . ?
P1 O2 1.5887(11) . ?
P1 O3 1.6371(11) . ?
P1 N1 1.6575(13) . ?
P1 N2 2.1630(12) . ?
Si1 O1 1.7301(11) . ?
Si1 C46 1.8560(17) . ?
Si1 C48 1.8614(18) . ?
Si1 C50 1.8546(18) . ?
O2 C1 1.4003(17) . ?
O3 C22 1.3987(17) . ?
N1 C15 1.4059(18) . ?
N1 C21 1.4225(18) . ?
N2 C6 1.4673(19) . ?
N2 C16 1.4665(19) . ?
N2 C35 1.530(2) . ?
C1 C2 1.395(2) . ?
C1 C6 1.374(2) . ?
C2 C3 1.400(2) . ?
C2 C11 1.531(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.403(2) . ?
C4 C5 1.389(2) . ?
C4 C7 1.533(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(2) . ?
C7 C8 1.530(3) . ?
C7 C9 1.541(3) . ?
C7 C10 1.531(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.529(2) . ?
C11 C13 1.539(3) . ?
C11 C14 1.536(2) . ?
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 C16 1.391(2) . ?
C15 C20 1.391(2) . ?
C16 C17 1.383(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.396(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.381(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.390(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.383(2) . ?
C21 C26 1.386(2) . ?
C22 C23 1.393(2) . ?
C23 C24 1.400(2) . ?
C23 C31 1.526(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.399(2) . ?
C25 C26 1.394(2) . ?
C25 C27 1.533(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.543(2) . ?
C27 C29 1.531(3) . ?
C27 C30 1.533(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.539(2) . ?
C31 C33 1.533(3) . ?
C31 C34 1.542(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.543(2) . ?
C36 C37 1.533(2) . ?
C36 C41 1.552(2) . ?
C36 C44 1.550(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.538(2) . ?
C38 H38 1.0000 . ?
C38 C39 1.524(3) . ?
C38 C45 1.531(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.533(3) . ?
C40 H40 1.0000 . ?
C40 C41 1.534(3) . ?
C40 C42 1.522(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.526(3) . ?
C43 H43 1.0000 . ?
C43 C44 1.536(3) . ?
C43 C45 1.525(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.531(3) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.535(3) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.530(3) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
F1 C58 1.323(3) . ?
F2A C58 1.323(3) . ?
F2B C58 1.471(12) . ?
F3A C58 1.369(4) . ?
F3B C58 1.231(12) . ?
F4A C59 1.363(4) . ?
F4B C59 1.376(11) . ?
F5A C59 1.328(3) . ?
F5B C59 1.280(10) . ?
F6A C59 1.310(6) . ?
F6B C59 1.374(10) . ?
F7 C66 1.342(2) . ?
F8 C66 1.326(2) . ?
F9 C66 1.343(2) . ?
F10 C67 1.333(2) . ?
F11 C67 1.345(2) . ?
F12 C67 1.329(2) . ?
F13A C74 1.326(4) . ?
F13B C74 1.300(10) . ?
F14A C74 1.307(4) . ?
F14B C74 1.402(8) . ?
F15A C74 1.368(4) . ?
F15B C74 1.215(8) . ?
F16A C75 1.404(5) . ?
F16B C75 1.372(8) . ?
F17A C75 1.279(6) . ?
F17B C75 1.237(8) . ?
F18A C75 1.300(7) . ?
F18B C75 1.436(9) . ?
F19 C82 1.339(2) . ?
F20 C82 1.336(2) . ?
F21 C82 1.342(2) . ?
F22A C83 1.321(3) . ?
F22B C83 1.286(9) . ?
F23A C83 1.327(3) . ?
F23B C83 1.272(10) . ?
F24A C83 1.326(2) . ?
F24B C83 1.252(10) . ?
C52 C53 1.397(2) . ?
C52 C57 1.406(2) . ?
C52 B1 1.634(2) . ?
C53 H53 0.9500 . ?
C53 C54 1.392(2) . ?
C54 C55 1.385(2) . ?
C54 C59 1.488(2) . ?
C55 H55 0.9500 . ?
C55 C56 1.383(3) . ?
C56 C57 1.392(2) . ?
C56 C58 1.506(3) . ?
C57 H57 0.9500 . ?
C60 C61 1.4047(19) . ?
C60 C65 1.398(2) . ?
C60 B1 1.637(2) . ?
C61 H61 0.9500 . ?
C61 C62 1.390(2) . ?
C62 C63 1.390(2) . ?
C62 C67 1.496(2) . ?
C63 H63 0.9500 . ?
C63 C64 1.384(2) . ?
C64 C65 1.389(2) . ?
C64 C66 1.505(2) . ?
C65 H65 0.9500 . ?
C68 C69 1.400(2) . ?
C68 C73 1.401(2) . ?
C68 B1 1.633(2) . ?
C69 H69 0.9500 . ?
C69 C70 1.394(2) . ?
C70 C71 1.383(2) . ?
C70 C75 1.498(2) . ?
C71 H71 0.9500 . ?
C71 C72 1.387(2) . ?
C72 C73 1.394(2) . ?
C72 C74 1.499(2) . ?
C73 H73 0.9500 . ?
C76 C77 1.406(2) . ?
C76 C81 1.401(2) . ?
C76 B1 1.637(2) . ?
C77 H77 0.9500 . ?
C77 C78 1.388(2) . ?
C78 C79 1.392(2) . ?
C78 C83 1.504(2) . ?
C79 H79 0.9500 . ?
C79 C80 1.384(2) . ?
C80 C81 1.396(2) . ?
C80 C82 1.499(2) . ?
C81 H81 0.9500 . ?
C1SA H1SG 0.9800 . ?
C1SA H1SH 0.9800 . ?
C1SA H1SI 0.9800 . ?
C1SA C2SA 1.509(7) . ?
C2SA C3SA 1.384(5) . ?
C2SA C7SA 1.375(5) . ?
C3SA H3SE 0.9500 . ?
C3SA C4SA 1.382(5) . ?
C4SA H4SE 0.9500 . ?
C4SA C5SA 1.386(8) . ?
C5SA H5SG 0.9500 . ?
C5SA C6SA 1.393(7) . ?
C6SA H6SA 0.9500 . ?
C6SA C7SA 1.387(5) . ?
C7SA H7SA 0.9500 . ?
C1SB H1SA 0.9800 . ?
C1SB H1SB 0.9800 . ?
C1SB H1SC 0.9800 . ?
C1SB C2SB 1.65(3) . ?
C2SB H2SA 0.9900 . ?
C2SB H2SB 0.9900 . ?
C2SB C3SB 1.66(3) . ?
C3SB H3SA 0.9900 . ?
C3SB H3SB 0.9900 . ?
C3SB C4SB 1.65(3) . ?
C4SB H4SA 0.9900 . ?
C4SB H4SB 0.9900 . ?
C4SB C5SB 1.64(3) . ?
C5SB H5SA 0.9800 . ?
C5SB H5SB 0.9800 . ?
C5SB H5SC 0.9800 . ?
C1SC H1SD 0.9800 . ?
C1SC H1SE 0.9800 . ?
C1SC H1SF 0.9800 . ?
C1SC C2SC 1.57(2) . ?
C2SC H2SC 0.9900 . ?
C2SC H2SD 0.9900 . ?
C2SC C3SC 1.57(3) . ?
C3SC H3SC 0.9900 . ?
C3SC H3SD 0.9900 . ?
C3SC C4SC 1.58(3) . ?
C4SC H4SC 0.9900 . ?
C4SC H4SD 0.9900 . ?
C4SC C5SC 1.58(3) . ?
C5SC H5SD 0.9800 . ?
C5SC H5SE 0.9800 . ?
C5SC H5SF 0.9800 . ?
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
P1 O2 C1 C2 154.33(12) . . . . ?
P1 O2 C1 C6 -24.79(17) . . . . ?
P1 O3 C22 C21 13.59(15) . . . . ?
P1 O3 C22 C23 -166.66(12) . . . . ?
P1 N1 C15 C16 -24.12(18) . . . . ?
P1 N1 C15 C20 152.13(14) . . . . ?
P1 N1 C21 C22 -13.02(15) . . . . ?
P1 N1 C21 C26 161.74(13) . . . . ?
P1 N2 C6 C1 19.74(14) . . . . ?
P1 N2 C6 C5 -163.81(13) . . . . ?
P1 N2 C16 C15 19.08(14) . . . . ?
P1 N2 C16 C17 -160.13(15) . . . . ?
P1 N2 C35 C36 -70.00(17) . . . . ?
O1 P1 O2 C1 112.10(11) . . . . ?
O1 P1 O3 C22 -144.74(9) . . . . ?
O1 P1 N1 C15 -51.21(14) . . . . ?
O1 P1 N1 C21 120.71(10) . . . . ?
O1 Si1 C46 C47 175.14(15) . . . . ?
O1 Si1 C48 C49 -72.22(15) . . . . ?
O1 Si1 C50 C51 -64.15(16) . . . . ?
O2 P1 O1 Si1 123.82(10) . . . . ?
O2 P1 O3 C22 96.50(10) . . . . ?
O2 P1 N1 C15 108.18(11) . . . . ?
O2 P1 N1 C21 -79.90(11) . . . . ?
O2 C1 C2 C3 178.28(13) . . . . ?
O2 C1 C2 C11 -1.0(2) . . . . ?
O2 C1 C6 N2 -3.05(19) . . . . ?
O2 C1 C6 C5 -179.60(13) . . . . ?
O3 P1 O1 Si1 22.25(11) . . . . ?
O3 P1 O2 C1 -144.79(10) . . . . ?
O3 P1 N1 C15 -153.87(11) . . . . ?
O3 P1 N1 C21 18.05(10) . . . . ?
O3 C22 C23 C24 177.93(13) . . . . ?
O3 C22 C23 C31 -6.6(2) . . . . ?
N1 P1 O1 Si1 -77.32(12) . . . . ?
N1 P1 O2 C1 -49.11(12) . . . . ?
N1 P1 O3 C22 -18.24(10) . . . . ?
N1 C15 C16 N2 -2.36(19) . . . . ?
N1 C15 C16 C17 176.91(15) . . . . ?
N1 C15 C20 C19 -176.52(16) . . . . ?
N1 C21 C22 O3 -0.22(17) . . . . ?
N1 C21 C22 C23 -179.98(13) . . . . ?
N1 C21 C26 C25 -177.66(14) . . . . ?
N2 P1 O1 Si1 -154.17(11) . . . . ?
N2 P1 O2 C1 29.09(10) . . . . ?
N2 P1 N1 C15 28.03(11) . . . . ?
N2 P1 N1 C21 -160.05(10) . . . . ?
N2 C16 C17 C18 178.89(17) . . . . ?
N2 C35 C36 C37 56.3(2) . . . . ?
N2 C35 C36 C41 173.96(14) . . . . ?
N2 C35 C36 C44 -70.51(19) . . . . ?
C1 C2 C3 C4 1.6(2) . . . . ?
C1 C2 C11 C12 -57.9(2) . . . . ?
C1 C2 C11 C13 63.4(2) . . . . ?
C1 C2 C11 C14 -177.32(16) . . . . ?
C2 C1 C6 N2 177.84(13) . . . . ?
C2 C1 C6 C5 1.3(2) . . . . ?
C2 C3 C4 C5 0.8(3) . . . . ?
C2 C3 C4 C7 -177.35(16) . . . . ?
C3 C2 C11 C12 122.94(17) . . . . ?
C3 C2 C11 C13 -115.77(18) . . . . ?
C3 C2 C11 C14 3.5(2) . . . . ?
C3 C4 C5 C6 -2.3(2) . . . . ?
C3 C4 C7 C8 -179.61(17) . . . . ?
C3 C4 C7 C9 60.9(2) . . . . ?
C3 C4 C7 C10 -59.2(2) . . . . ?
C4 C5 C6 N2 -174.80(14) . . . . ?
C4 C5 C6 C1 1.4(2) . . . . ?
C5 C4 C7 C8 2.3(2) . . . . ?
C5 C4 C7 C9 -117.17(19) . . . . ?
C5 C4 C7 C10 122.74(18) . . . . ?
C6 N2 C16 C15 -85.38(15) . . . . ?
C6 N2 C16 C17 95.41(19) . . . . ?
C6 N2 C35 C36 45.85(18) . . . . ?
C6 C1 C2 C3 -2.7(2) . . . . ?
C6 C1 C2 C11 178.06(15) . . . . ?
C7 C4 C5 C6 175.78(15) . . . . ?
C11 C2 C3 C4 -179.09(16) . . . . ?
C15 N1 C21 C22 158.07(14) . . . . ?
C15 N1 C21 C26 -27.2(2) . . . . ?
C15 C16 C17 C18 -0.3(3) . . . . ?
C16 N2 C6 C1 126.64(13) . . . . ?
C16 N2 C6 C5 -56.90(19) . . . . ?
C16 N2 C35 C36 170.82(13) . . . . ?
C16 C15 C20 C19 -0.5(3) . . . . ?
C16 C17 C18 C19 0.1(3) . . . . ?
C17 C18 C19 C20 -0.2(3) . . . . ?
C18 C19 C20 C15 0.4(3) . . . . ?
C20 C15 C16 N2 -178.78(14) . . . . ?
C20 C15 C16 C17 0.5(2) . . . . ?
C21 N1 C15 C16 165.54(14) . . . . ?
C21 N1 C15 C20 -18.2(2) . . . . ?
C21 C22 C23 C24 -2.3(2) . . . . ?
C21 C22 C23 C31 173.17(14) . . . . ?
C22 C21 C26 C25 -3.5(2) . . . . ?
C22 C23 C24 C25 -1.3(2) . . . . ?
C22 C23 C31 C32 178.04(15) . . . . ?
C22 C23 C31 C33 57.7(2) . . . . ?
C22 C23 C31 C34 -63.79(19) . . . . ?
C23 C24 C25 C26 2.6(2) . . . . ?
C23 C24 C25 C27 -177.84(14) . . . . ?
C24 C23 C31 C32 -6.8(2) . . . . ?
C24 C23 C31 C33 -127.16(16) . . . . ?
C24 C23 C31 C34 111.35(16) . . . . ?
C24 C25 C26 C21 -0.1(2) . . . . ?
C24 C25 C27 C28 52.6(2) . . . . ?
C24 C25 C27 C29 -67.0(2) . . . . ?
C24 C25 C27 C30 172.00(15) . . . . ?
C26 C21 C22 O3 -175.34(13) . . . . ?
C26 C21 C22 C23 4.9(2) . . . . ?
C26 C25 C27 C28 -127.80(16) . . . . ?
C26 C25 C27 C29 112.59(18) . . . . ?
C26 C25 C27 C30 -8.4(2) . . . . ?
C27 C25 C26 C21 -179.68(14) . . . . ?
C31 C23 C24 C25 -176.83(15) . . . . ?
C35 N2 C6 C1 -108.54(14) . . . . ?
C35 N2 C6 C5 67.92(18) . . . . ?
C35 N2 C16 C15 148.65(13) . . . . ?
C35 N2 C16 C17 -30.6(2) . . . . ?
C35 C36 C37 C38 172.42(14) . . . . ?
C35 C36 C41 C40 178.47(16) . . . . ?
C35 C36 C44 C43 -170.30(15) . . . . ?
C36 C37 C38 C39 -60.57(19) . . . . ?
C36 C37 C38 C45 60.11(19) . . . . ?
C37 C36 C41 C40 -58.1(2) . . . . ?
C37 C36 C44 C43 58.8(2) . . . . ?
C37 C38 C39 C40 60.9(2) . . . . ?
C37 C38 C45 C43 -61.09(19) . . . . ?
C38 C39 C40 C41 -60.3(2) . . . . ?
C38 C39 C40 C42 59.6(2) . . . . ?
C39 C38 C45 C43 59.31(19) . . . . ?
C39 C40 C41 C36 59.6(2) . . . . ?
C39 C40 C42 C43 -60.1(2) . . . . ?
C40 C42 C43 C44 -59.7(2) . . . . ?
C40 C42 C43 C45 60.5(2) . . . . ?
C41 C36 C37 C38 57.88(18) . . . . ?
C41 C36 C44 C43 -57.8(2) . . . . ?
C41 C40 C42 C43 59.3(2) . . . . ?
C42 C40 C41 C36 -60.3(2) . . . . ?
C42 C43 C44 C36 59.9(2) . . . . ?
C42 C43 C45 C38 -59.8(2) . . . . ?
C44 C36 C37 C38 -58.25(18) . . . . ?
C44 C36 C41 C40 58.6(2) . . . . ?
C44 C43 C45 C38 61.6(2) . . . . ?
C45 C38 C39 C40 -59.2(2) . . . . ?
C45 C43 C44 C36 -61.0(2) . . . . ?
C46 Si1 O1 P1 45.34(13) . . . . ?
C46 Si1 C48 C49 40.78(17) . . . . ?
C46 Si1 C50 C51 177.49(14) . . . . ?
C48 Si1 O1 P1 162.81(11) . . . . ?
C48 Si1 C46 C47 64.92(17) . . . . ?
C48 Si1 C50 C51 48.04(17) . . . . ?
C50 Si1 O1 P1 -77.82(12) . . . . ?
C50 Si1 C46 C47 -64.84(17) . . . . ?
C50 Si1 C48 C49 171.12(14) . . . . ?
C52 C53 C54 C55 0.2(2) . . . . ?
C52 C53 C54 C59 179.83(14) . . . . ?
C53 C52 C57 C56 -0.4(2) . . . . ?
C53 C52 B1 C60 84.41(15) . . . . ?
C53 C52 B1 C68 -153.57(13) . . . . ?
C53 C52 B1 C76 -37.39(18) . . . . ?
C53 C54 C55 C56 -0.6(2) . . . . ?
C53 C54 C59 F4A 179.8(3) . . . . ?
C53 C54 C59 F4B -76.0(10) . . . . ?
C53 C54 C59 F5A 63.8(5) . . . . ?
C53 C54 C59 F5B 162.8(13) . . . . ?
C53 C54 C59 F6A -59.2(7) . . . . ?
C53 C54 C59 F6B 36.8(14) . . . . ?
C54 C55 C56 C57 0.5(3) . . . . ?
C54 C55 C56 C58 177.44(16) . . . . ?
C55 C54 C59 F4A -0.5(4) . . . . ?
C55 C54 C59 F4B 103.6(10) . . . . ?
C55 C54 C59 F5A -116.6(5) . . . . ?
C55 C54 C59 F5B -17.6(13) . . . . ?
C55 C54 C59 F6A 120.4(7) . . . . ?
C55 C54 C59 F6B -143.5(14) . . . . ?
C55 C56 C57 C52 0.0(3) . . . . ?
C55 C56 C58 F1 157.77(18) . . . . ?
C55 C56 C58 F2A -77.3(4) . . . . ?
C55 C56 C58 F2B -101.9(11) . . . . ?
C55 C56 C58 F3A 40.0(3) . . . . ?
C55 C56 C58 F3B 13.5(17) . . . . ?
C57 C52 C53 C54 0.3(2) . . . . ?
C57 C52 B1 C60 -85.01(16) . . . . ?
C57 C52 B1 C68 37.0(2) . . . . ?
C57 C52 B1 C76 153.20(14) . . . . ?
C57 C56 C58 F1 -25.3(3) . . . . ?
C57 C56 C58 F2A 99.7(4) . . . . ?
C57 C56 C58 F2B 75.1(11) . . . . ?
C57 C56 C58 F3A -143.1(3) . . . . ?
C57 C56 C58 F3B -169.6(17) . . . . ?
C58 C56 C57 C52 -176.90(16) . . . . ?
C59 C54 C55 C56 179.77(15) . . . . ?
C60 C61 C62 C63 0.5(2) . . . . ?
C60 C61 C62 C67 -179.26(14) . . . . ?
C61 C60 C65 C64 -1.8(2) . . . . ?
C61 C60 B1 C52 -83.83(16) . . . . ?
C61 C60 B1 C68 152.81(13) . . . . ?
C61 C60 B1 C76 37.11(19) . . . . ?
C61 C62 C63 C64 -1.0(2) . . . . ?
C61 C62 C67 F10 -50.8(2) . . . . ?
C61 C62 C67 F11 67.56(19) . . . . ?
C61 C62 C67 F12 -173.95(15) . . . . ?
C62 C63 C64 C65 0.1(2) . . . . ?
C62 C63 C64 C66 178.76(15) . . . . ?
C63 C62 C67 F10 129.45(18) . . . . ?
C63 C62 C67 F11 -112.17(18) . . . . ?
C63 C62 C67 F12 6.3(2) . . . . ?
C63 C64 C65 C60 1.3(2) . . . . ?
C63 C64 C66 F7 -125.89(18) . . . . ?
C63 C64 C66 F8 -4.0(2) . . . . ?
C63 C64 C66 F9 116.94(18) . . . . ?
C65 C60 C61 C62 0.9(2) . . . . ?
C65 C60 B1 C52 89.22(15) . . . . ?
C65 C60 B1 C68 -34.14(19) . . . . ?
C65 C60 B1 C76 -149.84(13) . . . . ?
C65 C64 C66 F7 52.8(2) . . . . ?
C65 C64 C66 F8 174.70(15) . . . . ?
C65 C64 C66 F9 -64.4(2) . . . . ?
C66 C64 C65 C60 -177.36(15) . . . . ?
C67 C62 C63 C64 178.72(14) . . . . ?
C68 C69 C70 C71 1.5(3) . . . . ?
C68 C69 C70 C75 -179.49(16) . . . . ?
C69 C68 C73 C72 -0.2(2) . . . . ?
C69 C68 B1 C52 38.77(19) . . . . ?
C69 C68 B1 C60 155.00(14) . . . . ?
C69 C68 B1 C76 -82.89(16) . . . . ?
C69 C70 C71 C72 -0.5(2) . . . . ?
C69 C70 C75 F16A 152.7(4) . . . . ?
C69 C70 C75 F16B 39.5(4) . . . . ?
C69 C70 C75 F17A -90.0(7) . . . . ?
C69 C70 C75 F17B 174.6(12) . . . . ?
C69 C70 C75 F18A 39.3(4) . . . . ?
C69 C70 C75 F18B -66.1(7) . . . . ?
C70 C71 C72 C73 -0.8(2) . . . . ?
C70 C71 C72 C74 179.83(16) . . . . ?
C71 C70 C75 F16A -28.3(4) . . . . ?
C71 C70 C75 F16B -141.5(3) . . . . ?
C71 C70 C75 F17A 89.1(7) . . . . ?
C71 C70 C75 F17B -6.4(12) . . . . ?
C71 C70 C75 F18A -141.7(4) . . . . ?
C71 C70 C75 F18B 113.0(7) . . . . ?
C71 C72 C73 C68 1.2(2) . . . . ?
C71 C72 C74 F13A -3.3(5) . . . . ?
C71 C72 C74 F13B -16.3(11) . . . . ?
C71 C72 C74 F14A 121.6(5) . . . . ?
C71 C72 C74 F14B 94.4(11) . . . . ?
C71 C72 C74 F15A -121.6(3) . . . . ?
C71 C72 C74 F15B -150.7(16) . . . . ?
C73 C68 C69 C70 -1.1(2) . . . . ?
C73 C68 B1 C52 -151.37(14) . . . . ?
C73 C68 B1 C60 -35.15(19) . . . . ?
C73 C68 B1 C76 86.97(16) . . . . ?
C73 C72 C74 F13A 177.3(5) . . . . ?
C73 C72 C74 F13B 164.3(11) . . . . ?
C73 C72 C74 F14A -57.8(5) . . . . ?
C73 C72 C74 F14B -85.0(11) . . . . ?
C73 C72 C74 F15A 59.0(4) . . . . ?
C73 C72 C74 F15B 29.9(16) . . . . ?
C74 C72 C73 C68 -179.44(15) . . . . ?
C75 C70 C71 C72 -179.51(16) . . . . ?
C76 C77 C78 C79 0.6(2) . . . . ?
C76 C77 C78 C83 -179.14(15) . . . . ?
C77 C76 C81 C80 0.0(2) . . . . ?
C77 C76 B1 C52 -36.62(18) . . . . ?
C77 C76 B1 C60 -151.81(13) . . . . ?
C77 C76 B1 C68 86.64(16) . . . . ?
C77 C78 C79 C80 0.5(2) . . . . ?
C77 C78 C83 F22A -7.6(3) . . . . ?
C77 C78 C83 F22B 49.3(9) . . . . ?
C77 C78 C83 F23A 113.6(2) . . . . ?
C77 C78 C83 F23B 164.7(11) . . . . ?
C77 C78 C83 F24A -128.5(2) . . . . ?
C77 C78 C83 F24B -70.3(11) . . . . ?
C78 C79 C80 C81 -1.2(2) . . . . ?
C78 C79 C80 C82 -179.84(15) . . . . ?
C79 C78 C83 F22A 172.7(2) . . . . ?
C79 C78 C83 F22B -130.4(8) . . . . ?
C79 C78 C83 F23A -66.1(3) . . . . ?
C79 C78 C83 F23B -15.0(11) . . . . ?
C79 C78 C83 F24A 51.7(3) . . . . ?
C79 C78 C83 F24B 110.0(11) . . . . ?
C79 C80 C81 C76 1.0(2) . . . . ?
C79 C80 C82 F19 -138.97(16) . . . . ?
C79 C80 C82 F20 101.46(19) . . . . ?
C79 C80 C82 F21 -19.1(2) . . . . ?
C81 C76 C77 C78 -0.8(2) . . . . ?
C81 C76 B1 C52 151.76(13) . . . . ?
C81 C76 B1 C60 36.57(18) . . . . ?
C81 C76 B1 C68 -84.97(16) . . . . ?
C81 C80 C82 F19 42.4(2) . . . . ?
C81 C80 C82 F20 -77.16(19) . . . . ?
C81 C80 C82 F21 162.28(15) . . . . ?
C82 C80 C81 C76 179.65(14) . . . . ?
C83 C78 C79 C80 -179.82(16) . . . . ?
B1 C52 C53 C54 -169.90(13) . . . . ?
B1 C52 C57 C56 169.45(15) . . . . ?
B1 C60 C61 C62 174.34(13) . . . . ?
B1 C60 C65 C64 -175.28(14) . . . . ?
B1 C68 C69 C70 169.31(15) . . . . ?
B1 C68 C73 C72 -170.63(14) . . . . ?
B1 C76 C77 C78 -172.83(14) . . . . ?
B1 C76 C81 C80 172.06(14) . . . . ?
C1SA C2SA C3SA C4SA 175.8(5) . . . . ?
C1SA C2SA C7SA C6SA -175.0(5) . . . . ?
C2SA C3SA C4SA C5SA 0.2(6) . . . . ?
C3SA C2SA C7SA C6SA 1.4(5) . . . . ?
C3SA C4SA C5SA C6SA -0.6(7) . . . . ?
C4SA C5SA C6SA C7SA 1.4(7) . . . . ?
C5SA C6SA C7SA C2SA -1.8(6) . . . . ?
C7SA C2SA C3SA C4SA -0.6(5) . . . . ?
C1SB C2SB C3SB C4SB 173(3) . . . . ?
C2SB C3SB C4SB C5SB -176(2) . . . . ?
C1SC C2SC C3SC C4SC 159(3) . . . . ?
C2SC C3SC C4SC C5SC -141(4) . . . . ?
