#------------------------------------------------------------------------------
#$Date: 2025-03-04 22:01:45 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298236 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/73/7717346.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_7717346
loop_
_publ_author_name
'Fener, Benjamin E.'
'Schüler, Philipp'
'Liebing, Phil'
'Görls, Helmar'
'Westerhausen, Matthias'
_publ_section_title
;
 Syntheses and structures of dimesitylphosphinite complexes of alkali
 metals and their catalytic activity in hydrophosphorylation reactions.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              181
_journal_page_last               197
_journal_paper_doi               10.1039/d4dt02721c
_journal_volume                  54
_journal_year                    2024
_chemical_formula_moiety         'C102 H174 K8 N4 O7 P4 Si8'
_chemical_formula_sum            'C102 H174 K8 N4 O7 P4 Si8'
_chemical_formula_weight         2229.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-04-28
_audit_creation_method
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_audit_update_record
;
2024-10-18 deposited with the CCDC.	2024-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.933(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4093(15)
_cell_length_b                   62.066(8)
_cell_length_c                   17.263(2)
_cell_measurement_reflns_used    9012
_cell_measurement_temperature    120
_cell_measurement_theta_max      26.161
_cell_measurement_theta_min      2.234
_cell_volume                     12785(3)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'SAINT V8.40B (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Diamond 4 (Brandenburg, 1997)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120
_diffrn_detector                 'Bruker APEX II'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker-Nonius Kappa-CCD'
_diffrn_measurement_method       'ω and φ scans'
_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  0.0561
_diffrn_reflns_av_unetI/netI     0.0793
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       74
_diffrn_reflns_limit_k_min       -74
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            80690
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         1.797
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.441
_exptl_absorpt_correction_T_max  0.9583
_exptl_absorpt_correction_T_min  0.7914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1009 before and 0.0635 after correction.
The Ratio of minimum to maximum transmission is 0.8258.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_description       prism
_exptl_crystal_F_000             4776
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.862
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1401
_refine_ls_number_reflns         23136
_refine_ls_number_restraints     270
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.1238
_refine_ls_R_factor_gt           0.0854
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+67.4268P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1652
_refine_ls_wR_factor_ref         0.1778
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16167
_reflns_number_total             23136
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02721c2.cif
_cod_data_source_block           bn00476_0m
_cod_depositor_comments
'Adding full bibliography for 7717331--7717346.cif.'
_cod_database_code               7717346
_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_max   0.970
_shelx_estimated_absorpt_t_min   0.909
_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
 Si2-C4A \\sim Si2-C4B
 with sigma of 0.02
 Si2-C5A \\sim Si2-C5B
 with sigma of 0.02
 Si2-C6A \\sim Si2-C6B
 with sigma of 0.02
 P4-C79B \\sim P4-C79A
 with sigma of 0.02
 C79B-C80B \\sim C79A-C80A
 with sigma of 0.02
 C79B-C84B \\sim C79A-C84A
 with sigma of 0.02
 C80B-C81B \\sim C80A-C81A
 with sigma of 0.02
 C80B-C85B \\sim C80A-C85A
 with sigma of 0.02
 C81B-C82B \\sim C81A-C82A
 with sigma of 0.02
 C82B-C83B \\sim C82A-C83A
 with sigma of 0.02
 C82B-C86B \\sim C82A-C86A
 with sigma of 0.02
 C83B-C84B \\sim C83A-C84A
 with sigma of 0.02
 C84B-C87B \\sim C84A-C87A
 with sigma of 0.02
 K6-C79B \\sim K6-C79A
 with sigma of 0.04
 K6-C80B \\sim K6-C80A
 with sigma of 0.04
 K6-C81B \\sim K6-C81A
 with sigma of 0.04
 K6-C84B \\sim K6-C84A
 with sigma of 0.04
 K6-C85B \\sim K6-C85A
 with sigma of 0.04
 P4-C80B \\sim P4-C80A
 with sigma of 0.04
 P4-C84B \\sim P4-C84A
 with sigma of 0.04
 C79B-C81B \\sim C79A-C81A
 with sigma of 0.04
 C79B-C83B \\sim C79A-C83A
 with sigma of 0.04
 C79B-C85B \\sim C79A-C85A
 with sigma of 0.04
 C79B-C87B \\sim C79A-C87A
 with sigma of 0.04
 C80B-C82B \\sim C80A-C82A
 with sigma of 0.04
 C80B-C84B \\sim C80A-C84A
 with sigma of 0.04
 C81B-C83B \\sim C81A-C83A
 with sigma of 0.04
 C81B-C85B \\sim C81A-C85A
 with sigma of 0.04
 C81B-C86B \\sim C81A-C86A
 with sigma of 0.04
 C82B-C84B \\sim C82A-C84A
 with sigma of 0.04
 C83B-C86B \\sim C83A-C86A
 with sigma of 0.04
 C83B-C87B \\sim C83A-C87A
 with sigma of 0.04
 O6-C0A \\sim O6-C0B
 with sigma of 0.02
 C0A-C1A \\sim C0B-C1B
 with sigma of 0.02
 C1A-O7A \\sim C1B-O7B
 with sigma of 0.02
 O7A-C2A \\sim O7B-C2B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C80A) \\sim Ueq, Uanis(C81A) \\sim Ueq, Uanis(C82A) \\sim Ueq,
Uanis(C83A) \\sim Ueq, Uanis(C84A) \\sim Ueq, Uanis(C85A) \\sim Ueq: with sigma
of 0.02 and sigma for terminal atoms of 0.04
Uanis(C79B) \\sim Ueq, Uanis(C85B) \\sim Ueq, Uanis(C87B) \\sim Ueq: with sigma
of 0.02 and sigma for terminal atoms of 0.04
Uanis(C79A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O7B) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
4. Rigid body (RIGU) restrains
 C79B, C80B, C81B, C82B, C83B, C84B, C85B, C86B, C87B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C79A, C80A, C81A, C82A, C83A, C84A, C85A, C86A, C87A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O6, O7A, C0A, C1A, C2A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O6, O7B, C0B, C1B, C2B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O7B)=Sof(C0B)=Sof(H0BA)=Sof(H0BB)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(C2B)=
 Sof(H2BA)=Sof(H2BB)=Sof(H2BC)=Sof(C4B)=Sof(H4BA)=Sof(H4BB)=Sof(H4BC)=Sof(C5B)=
 Sof(H5BA)=Sof(H5BB)=Sof(H5BC)=Sof(C6B)=Sof(H6BA)=Sof(H6BB)=Sof(H6BC)=1-FVAR(1)
 Sof(O7A)=Sof(C0A)=Sof(H0AA)=Sof(H0AB)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(C2A)=
 Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=Sof(C5A)=
 Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=FVAR(1)
 Sof(C79A)=Sof(C80A)=Sof(C81A)=Sof(H81A)=Sof(C82A)=Sof(C83A)=Sof(H83A)=
 Sof(C84A)=Sof(C85A)=Sof(H85A)=Sof(H85B)=Sof(H85C)=Sof(C86A)=Sof(H86A)=
 Sof(H86B)=Sof(H86C)=Sof(C87A)=Sof(H87A)=Sof(H87B)=Sof(H87C)=1-FVAR(2)
 Sof(C79B)=Sof(C80B)=Sof(C81B)=Sof(H81B)=Sof(C82B)=Sof(C83B)=Sof(H83B)=
 Sof(C84B)=Sof(C85B)=Sof(H85D)=Sof(H85E)=Sof(H85F)=Sof(C86B)=Sof(H86D)=
 Sof(H86E)=Sof(H86F)=Sof(C87B)=Sof(H87D)=Sof(H87E)=Sof(H87F)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C0A(H0AA,H0AB), C0B(H0BA,H0BB), C1A(H1AA,H1AB), C1B(H1BA,H1BB), C98(H98A,
 H98B), C99(H99A,H99B)
6.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C29(H29), C36(H36), C38(H38), C45(H45), C47(H47), C54(H54),
 C56(H56), C63(H63), C65(H65), C72(H72), C74(H74), C81A(H81A), C81B(H81B),
 C83A(H83A), C83B(H83B), C90(H90), C92(H92)
6.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C2A(H2AA,H2AB,H2AC), C2B(H2BA,H2BB,H2BC),
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C4A(H4AA,H4AB,H4AC), C4B(H4BA,H4BB,H4BC),
 C5A(H5AA,H5AB,H5AC), C5B(H5BA,H5BB,H5BC), C6A(H6AA,H6AB,H6AC), C6B(H6BA,H6BB,
 H6BC), C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,
 H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,
 H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C33(H33A,H33B,H33C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C),
 C42(H42A,H42B,H42C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C51(H51A,H51B,
 H51C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C67(H67A,
 H67B,H67C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C76(H76A,H76B,H76C),
 C77(H77A,H77B,H77C), C78(H78A,H78B,H78C), C85A(H85A,H85B,H85C), C85B(H85D,H85E,
 H85F), C86A(H86A,H86B,H86C), C86B(H86D,H86E,H86F), C87A(H87A,H87B,H87C),
 C87B(H87D,H87E,H87F), C94(H94A,H94B,H94C), C95(H95A,H95B,H95C), C96(H96A,H96B,
 H96C), C97(H97A,H97B,H97C)
;
_olex2_date_sample_data_collection 2023-04-25
_olex2_date_sample_submission    2023-04-21
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
K1 K 0.17818(14) 0.71909(2) -0.02369(9) 0.0521(4) Uani 1 1 d . . . . .
K2 K 0.05083(11) 0.66755(2) 0.04275(8) 0.0362(3) Uani 1 1 d . . . . .
K3 K 0.32004(10) 0.65112(2) 0.27589(7) 0.0288(3) Uani 1 1 d . . . . .
K4 K 0.13392(10) 0.63356(2) 0.41265(7) 0.0270(3) Uani 1 1 d . . . . .
K5 K 0.24975(10) 0.58234(2) 0.35946(7) 0.0265(3) Uani 1 1 d . . . . .
K6 K 0.41019(10) 0.59480(2) 0.58370(7) 0.0295(3) Uani 1 1 d D . . . .
K7 K 0.25265(11) 0.54453(2) 0.71218(8) 0.0401(3) Uani 1 1 d . . . . .
K8 K 0.52265(12) 0.53080(3) 0.87943(10) 0.0542(4) Uani 1 1 d . . . . .
P1 P 0.35221(14) 0.68548(3) 0.13846(10) 0.0407(4) Uani 1 1 d . . . . .
P2 P 0.14220(13) 0.61470(2) 0.18357(8) 0.0266(3) Uani 1 1 d . . . . .
P3 P 0.14590(12) 0.59394(2) 0.56435(8) 0.0270(3) Uani 1 1 d . . . . .
P4 P 0.52092(16) 0.57589(3) 0.76285(10) 0.0479(5) Uani 1 1 d D . . . .
Si1 Si -0.13008(17) 0.71063(3) -0.06077(10) 0.0448(5) Uani 1 1 d . . . . .
Si2 Si -0.01924(18) 0.68402(3) -0.16636(11) 0.0471(5) Uani 1 1 d D . . . .
Si3 Si 0.14349(14) 0.68850(3) 0.34944(9) 0.0301(4) Uani 1 1 d . . . . .
Si4 Si 0.34980(15) 0.67354(3) 0.47815(9) 0.0364(4) Uani 1 1 d . . . . .
Si5 Si 0.55057(13) 0.58542(3) 0.42943(9) 0.0284(4) Uani 1 1 d . . . . .
Si6 Si 0.44513(13) 0.54559(3) 0.47875(9) 0.0256(3) Uani 1 1 d . . . . .
Si7 Si 0.33021(16) 0.48932(3) 0.77848(12) 0.0428(4) Uani 1 1 d . . . . .
Si8 Si 0.24974(15) 0.51628(3) 0.89694(10) 0.0368(4) Uani 1 1 d . . . . .
O1 O 0.2496(4) 0.68448(7) 0.0641(2) 0.0459(11) Uani 1 1 d . . . . .
O2 O 0.1587(3) 0.61872(6) 0.27571(19) 0.0253(8) Uani 1 1 d . . . . .
O3 O 0.1863(3) 0.59431(6) 0.4861(2) 0.0270(8) Uani 1 1 d . . . . .
O4 O 0.4330(4) 0.56352(7) 0.7920(3) 0.0511(12) Uani 1 1 d . . . . .
O5 O 0.1595(6) 0.74824(8) 0.0998(4) 0.092(2) Uani 1 1 d . . . . .
O6 O 0.2012(8) 0.76347(11) -0.0420(5) 0.120(3) Uani 1 1 d D . . . .
O7A O 0.2659(19) 0.7350(3) -0.1449(15) 0.110(7) Uani 0.657(8) 1 d D . P A 1
O7B O 0.293(3) 0.7389(4) -0.154(2) 0.078(8) Uani 0.343(8) 1 d D U P A 2
N1 N -0.0308(4) 0.69563(8) -0.0820(3) 0.0418(13) Uani 1 1 d . . . . .
N2 N 0.2443(4) 0.67117(7) 0.3952(3) 0.0283(11) Uani 1 1 d . . . . .
N3 N 0.4543(4) 0.57190(7) 0.4600(3) 0.0267(10) Uani 1 1 d . . . . .
N4 N 0.3191(4) 0.51185(8) 0.8283(3) 0.0351(12) Uani 1 1 d . . . . .
C0A C 0.223(2) 0.7707(4) -0.1141(16) 0.144(9) Uani 0.657(8) 1 d D . P A 1
H0AA H 0.252633 0.785634 -0.104887 0.173 Uiso 0.657(8) 1 calc R U P A 1
H0AB H 0.150912 0.771483 -0.156357 0.173 Uiso 0.657(8) 1 calc R U P A 1
C0B C 0.294(2) 0.7672(7) -0.0718(19) 0.129(9) Uani 0.343(8) 1 d D . P A 2
H0BA H 0.359456 0.757943 -0.046280 0.155 Uiso 0.343(8) 1 calc R U P A 2
H0BB H 0.317311 0.782543 -0.068854 0.155 Uiso 0.343(8) 1 calc R U P A 2
C1 C -0.1523(6) 0.70311(12) 0.0392(4) 0.056(2) Uani 1 1 d . . . . .
H1A H -0.177651 0.688119 0.037366 0.084 Uiso 1 1 calc R U . . .
H1B H -0.209050 0.712587 0.050774 0.084 Uiso 1 1 calc R U . . .
H1C H -0.081623 0.704699 0.081514 0.084 Uiso 1 1 calc R U . . .
C1A C 0.3025(19) 0.7580(4) -0.1467(15) 0.131(7) Uani 0.657(8) 1 d D . P A 1
H1AA H 0.380455 0.759866 -0.112897 0.157 Uiso 0.657(8) 1 calc R U P A 1
H1AB H 0.298318 0.762460 -0.202499 0.157 Uiso 0.657(8) 1 calc R U P A 1
C1B C 0.234(3) 0.7602(4) -0.1552(18) 0.097(9) Uani 0.343(8) 1 d D . P A 2
H1BA H 0.246773 0.770090 -0.196723 0.117 Uiso 0.343(8) 1 calc R U P A 2
H1BB H 0.152576 0.758409 -0.162335 0.117 Uiso 0.343(8) 1 calc R U P A 2
C2 C -0.0953(7) 0.73993(11) -0.0513(5) 0.064(2) Uani 1 1 d . . . . .
H2A H -0.024326 0.742030 -0.009788 0.095 Uiso 1 1 calc R U . . .
H2B H -0.155071 0.747770 -0.036280 0.095 Uiso 1 1 calc R U . . .
H2C H -0.088240 0.745379 -0.103005 0.095 Uiso 1 1 calc R U . . .
C2A C 0.3587(14) 0.7301(4) -0.1831(12) 0.120(6) Uani 0.657(8) 1 d D . P A 1
H2AA H 0.428002 0.737048 -0.152039 0.179 Uiso 0.657(8) 1 calc R U P A 1
H2AB H 0.338304 0.735556 -0.238448 0.179 Uiso 0.657(8) 1 calc R U P A 1
H2AC H 0.370168 0.714468 -0.183581 0.179 Uiso 0.657(8) 1 calc R U P A 1
C2B C 0.291(3) 0.7167(5) -0.192(2) 0.117(11) Uani 0.343(8) 1 d D . P A 2
H2BA H 0.237290 0.707498 -0.175094 0.176 Uiso 0.343(8) 1 calc R U P A 2
H2BB H 0.366064 0.710248 -0.173623 0.176 Uiso 0.343(8) 1 calc R U P A 2
H2BC H 0.269259 0.717977 -0.250555 0.176 Uiso 0.343(8) 1 calc R U P A 2
C3 C -0.2735(7) 0.70961(16) -0.1340(5) 0.079(3) Uani 1 1 d . . . . .
H3A H -0.271350 0.716424 -0.184800 0.118 Uiso 1 1 calc R U . . .
H3B H -0.326843 0.717313 -0.111416 0.118 Uiso 1 1 calc R U . . .
H3C H -0.297207 0.694564 -0.144101 0.118 Uiso 1 1 calc R U . . .
C4 C 0.0104(5) 0.68537(10) 0.3820(4) 0.0404(15) Uani 1 1 d . . . . .
H4A H -0.016841 0.670530 0.372182 0.061 Uiso 1 1 calc R U . . .
H4B H -0.046717 0.695306 0.351024 0.061 Uiso 1 1 calc R U . . .
H4C H 0.026045 0.688664 0.439505 0.061 Uiso 1 1 calc R U . . .
C4A C -0.0244(13) 0.65443(16) -0.1641(8) 0.073(4) Uani 0.657(8) 1 d D . P A 1
H4AA H 0.035338 0.649062 -0.118504 0.110 Uiso 0.657(8) 1 calc R U P A 1
H4AB H -0.013989 0.648649 -0.214430 0.110 Uiso 0.657(8) 1 calc R U P A 1
H4AC H -0.097261 0.649799 -0.158311 0.110 Uiso 0.657(8) 1 calc R U P A 1
C4B C 0.0966(19) 0.6648(4) -0.1427(13) 0.071(8) Uani 0.343(8) 1 d D . P A 2
H4BA H 0.080964 0.653382 -0.108217 0.106 Uiso 0.343(8) 1 calc R U P A 2
H4BB H 0.165935 0.672266 -0.114570 0.106 Uiso 0.343(8) 1 calc R U P A 2
H4BC H 0.105152 0.658504 -0.192748 0.106 Uiso 0.343(8) 1 calc R U P A 2
C5A C 0.1223(10) 0.6889(2) -0.1868(7) 0.066(4) Uani 0.657(8) 1 d D . P A 1
H5AA H 0.129181 0.704202 -0.199024 0.098 Uiso 0.657(8) 1 calc R U P A 1
H5AB H 0.127734 0.680165 -0.232842 0.098 Uiso 0.657(8) 1 calc R U P A 1
H5AC H 0.182568 0.684932 -0.139175 0.098 Uiso 0.657(8) 1 calc R U P A 1
C5B C -0.014(2) 0.7048(3) -0.2418(12) 0.062(7) Uani 0.343(8) 1 d D . P A 2
H5BA H -0.077488 0.714619 -0.248879 0.093 Uiso 0.343(8) 1 calc R U P A 2
H5BB H -0.016355 0.697905 -0.293360 0.093 Uiso 0.343(8) 1 calc R U P A 2
H5BC H 0.056368 0.713032 -0.223250 0.093 Uiso 0.343(8) 1 calc R U P A 2
C6A C -0.1194(13) 0.6929(3) -0.2647(6) 0.089(6) Uani 0.657(8) 1 d D . P A 1
H6AA H -0.195561 0.688338 -0.266298 0.134 Uiso 0.657(8) 1 calc R U P A 1
H6AB H -0.097376 0.686329 -0.309658 0.134 Uiso 0.657(8) 1 calc R U P A 1
H6AC H -0.117048 0.708622 -0.268984 0.134 Uiso 0.657(8) 1 calc R U P A 1
C6B C -0.147(2) 0.6666(4) -0.2188(13) 0.078(9) Uani 0.343(8) 1 d D . P A 2
H6BA H -0.160151 0.655872 -0.180708 0.117 Uiso 0.343(8) 1 calc R U P A 2
H6BB H -0.132172 0.659179 -0.265067 0.117 Uiso 0.343(8) 1 calc R U P A 2
H6BC H -0.213099 0.675770 -0.237374 0.117 Uiso 0.343(8) 1 calc R U P A 2
C7 C 0.1028(5) 0.68430(9) 0.2369(3) 0.0335(14) Uani 1 1 d . . . . .
H7A H 0.094133 0.668853 0.225095 0.050 Uiso 1 1 calc R U . . .
H7B H 0.161258 0.690189 0.214739 0.050 Uiso 1 1 calc R U . . .
H7C H 0.031704 0.691674 0.212540 0.050 Uiso 1 1 calc R U . . .
C9 C 0.1763(6) 0.71800(9) 0.3646(4) 0.0456(17) Uani 1 1 d . . . . .
H9A H 0.189040 0.721637 0.421636 0.068 Uiso 1 1 calc R U . . .
H9B H 0.113152 0.726448 0.332209 0.068 Uiso 1 1 calc R U . . .
H9C H 0.243754 0.721313 0.347802 0.068 Uiso 1 1 calc R U . . .
C10 C 0.3745(6) 0.64715(10) 0.5342(4) 0.0442(16) Uani 1 1 d . . . . .
H10A H 0.311861 0.644211 0.557033 0.066 Uiso 1 1 calc R U . . .
H10B H 0.444305 0.647976 0.577741 0.066 Uiso 1 1 calc R U . . .
H10C H 0.380125 0.635546 0.497041 0.066 Uiso 1 1 calc R U . . .
C11 C 0.3359(8) 0.69450(13) 0.5530(4) 0.083(3) Uani 1 1 d . . . . .
H11A H 0.326103 0.708692 0.527107 0.124 Uiso 1 1 calc R U . . .
H11B H 0.403612 0.694553 0.598432 0.124 Uiso 1 1 calc R U . . .
H11C H 0.270633 0.691206 0.572476 0.124 Uiso 1 1 calc R U . . .
C12 C 0.4883(6) 0.67937(15) 0.4572(5) 0.072(3) Uani 1 1 d . . . . .
H12A H 0.508773 0.667266 0.427648 0.108 Uiso 1 1 calc R U . . .
H12B H 0.546175 0.681348 0.508254 0.108 Uiso 1 1 calc R U . . .
H12C H 0.481845 0.692516 0.424817 0.108 Uiso 1 1 calc R U . . .
C13 C 0.4837(6) 0.60909(10) 0.3645(4) 0.0464(17) Uani 1 1 d . . . . .
H13A H 0.439294 0.617498 0.392678 0.070 Uiso 1 1 calc R U . . .
H13B H 0.434861 0.603768 0.313395 0.070 Uiso 1 1 calc R U . . .
H13C H 0.542361 0.618236 0.353759 0.070 Uiso 1 1 calc R U . . .
C14 C 0.6249(6) 0.57021(11) 0.3659(4) 0.0503(18) Uani 1 1 d . . . . .
H14A H 0.674022 0.559360 0.399015 0.076 Uiso 1 1 calc R U . . .
H14B H 0.669855 0.580227 0.343813 0.076 Uiso 1 1 calc R U . . .
H14C H 0.569743 0.563082 0.321699 0.076 Uiso 1 1 calc R U . . .
C15 C 0.6595(6) 0.59769(13) 0.5148(4) 0.057(2) Uani 1 1 d . . . . .
H15A H 0.623910 0.607845 0.543622 0.085 Uiso 1 1 calc R U . . .
H15B H 0.714636 0.605334 0.493853 0.085 Uiso 1 1 calc R U . . .
H15C H 0.697154 0.586315 0.551823 0.085 Uiso 1 1 calc R U . . .
C16 C 0.3516(5) 0.53064(9) 0.3907(3) 0.0312(13) Uani 1 1 d . . . . .
H16A H 0.274890 0.536186 0.379702 0.047 Uiso 1 1 calc R U . . .
H16B H 0.352205 0.515249 0.403414 0.047 Uiso 1 1 calc R U . . .
H16C H 0.378906 0.532720 0.343051 0.047 Uiso 1 1 calc R U . . .
C17 C 0.3789(5) 0.54109(10) 0.5637(3) 0.0355(14) Uani 1 1 d . . . . .
H17A H 0.429660 0.546279 0.614285 0.053 Uiso 1 1 calc R U . . .
H17B H 0.364850 0.525672 0.568359 0.053 Uiso 1 1 calc R U . . .
H17C H 0.307929 0.548985 0.552594 0.053 Uiso 1 1 calc R U . . .
C18 C 0.5811(5) 0.53006(10) 0.5064(4) 0.0403(16) Uani 1 1 d . . . . .
H18A H 0.605733 0.527496 0.457898 0.061 Uiso 1 1 calc R U . . .
H18B H 0.569908 0.516229 0.530451 0.061 Uiso 1 1 calc R U . . .
H18C H 0.638372 0.538397 0.545263 0.061 Uiso 1 1 calc R U . . .
C19 C 0.4639(6) 0.48963(13) 0.7483(4) 0.059(2) Uani 1 1 d . . . . .
H19A H 0.527573 0.488438 0.796462 0.088 Uiso 1 1 calc R U . . .
H19B H 0.469419 0.503160 0.720359 0.088 Uiso 1 1 calc R U . . .
H19C H 0.464722 0.477468 0.712291 0.088 Uiso 1 1 calc R U . . .
C20 C 0.2162(7) 0.48650(16) 0.6808(5) 0.089(3) Uani 1 1 d . . . . .
H20A H 0.214265 0.499458 0.648005 0.133 Uiso 1 1 calc R U . . .
H20B H 0.143700 0.484696 0.692371 0.133 Uiso 1 1 calc R U . . .
H20C H 0.231451 0.473886 0.651341 0.133 Uiso 1 1 calc R U . . .
C21 C 0.3329(10) 0.46360(13) 0.8345(6) 0.105(4) Uani 1 1 d . . . . .
H21A H 0.395011 0.463888 0.883836 0.157 Uiso 1 1 calc R U . . .
H21B H 0.343066 0.451517 0.800604 0.157 Uiso 1 1 calc R U . . .
H21C H 0.261976 0.461849 0.848417 0.157 Uiso 1 1 calc R U . . .
C22 C 0.3123(6) 0.50217(13) 0.9954(4) 0.060(2) Uani 1 1 d . . . . .
H22A H 0.315148 0.486633 0.985950 0.089 Uiso 1 1 calc R U . . .
H22B H 0.266010 0.504924 1.032072 0.089 Uiso 1 1 calc R U . . .
H22C H 0.388314 0.507586 1.019390 0.089 Uiso 1 1 calc R U . . .
C23 C 0.2465(7) 0.54559(12) 0.9209(5) 0.070(2) Uani 1 1 d . . . . .
H23A H 0.322724 0.551448 0.933801 0.105 Uiso 1 1 calc R U . . .
H23B H 0.216134 0.547483 0.967194 0.105 Uiso 1 1 calc R U . . .
H23C H 0.198979 0.553226 0.874215 0.105 Uiso 1 1 calc R U . . .
C24 C 0.0993(6) 0.50747(13) 0.8644(5) 0.061(2) Uani 1 1 d . . . . .
H24A H 0.058414 0.516161 0.818298 0.092 Uiso 1 1 calc R U . . .
H24B H 0.065582 0.509403 0.909038 0.092 Uiso 1 1 calc R U . . .
H24C H 0.095404 0.492238 0.848888 0.092 Uiso 1 1 calc R U . . .
C25 C 0.4353(5) 0.70912(11) 0.1212(3) 0.0376(15) Uani 1 1 d . . . . .
C26 C 0.4838(6) 0.71081(11) 0.0567(4) 0.0448(17) Uani 1 1 d . . . . .
C27 C 0.5404(6) 0.72947(13) 0.0472(5) 0.059(2) Uani 1 1 d . . . . .
H27 H 0.573988 0.730206 0.004000 0.070 Uiso 1 1 calc R U . . .
C28 C 0.5499(7) 0.74699(13) 0.0976(5) 0.067(2) Uani 1 1 d . . . . .
C29 C 0.5013(6) 0.74528(12) 0.1594(5) 0.059(2) Uani 1 1 d . . . . .
H29 H 0.508103 0.757065 0.195559 0.071 Uiso 1 1 calc R U . . .
C30 C 0.4424(6) 0.72720(12) 0.1722(4) 0.0472(17) Uani 1 1 d . . . . .
C31 C 0.4769(7) 0.69273(12) -0.0029(4) 0.063(2) Uani 1 1 d . . . . .
H31A H 0.525119 0.680820 0.023344 0.095 Uiso 1 1 calc R U . . .
H31B H 0.501907 0.697938 -0.048678 0.095 Uiso 1 1 calc R U . . .
H31C H 0.399292 0.687685 -0.021980 0.095 Uiso 1 1 calc R U . . .
C32 C 0.6118(10) 0.76734(16) 0.0854(7) 0.123(4) Uani 1 1 d . . . . .
H32A H 0.690984 0.763964 0.092265 0.184 Uiso 1 1 calc R U . . .
H32B H 0.605454 0.778195 0.125195 0.184 Uiso 1 1 calc R U . . .
H32C H 0.578723 0.772961 0.031047 0.184 Uiso 1 1 calc R U . . .
C33 C 0.3922(7) 0.72740(14) 0.2422(4) 0.071(2) Uani 1 1 d . . . . .
H33A H 0.316276 0.721404 0.225264 0.107 Uiso 1 1 calc R U . . .
H33B H 0.389018 0.742252 0.260763 0.107 Uiso 1 1 calc R U . . .
H33C H 0.438556 0.718691 0.286199 0.107 Uiso 1 1 calc R U . . .
C34 C 0.4509(5) 0.66266(10) 0.1370(3) 0.0354(14) Uani 1 1 d . . . . .
C35 C 0.5475(5) 0.66172(11) 0.2038(3) 0.0408(16) Uani 1 1 d . . . . .
C36 C 0.6129(5) 0.64299(12) 0.2178(4) 0.0440(17) Uani 1 1 d . . . . .
H36 H 0.676073 0.642423 0.263654 0.053 Uiso 1 1 calc R U . . .
C37 C 0.5889(5) 0.62520(11) 0.1672(4) 0.0408(16) Uani 1 1 d . . . . .
C38 C 0.4968(5) 0.62658(11) 0.1016(4) 0.0437(16) Uani 1 1 d . . . . .
H38 H 0.479961 0.614764 0.065325 0.052 Uiso 1 1 calc R U . . .
C39 C 0.4267(5) 0.64461(11) 0.0860(4) 0.0394(16) Uani 1 1 d . . . . .
C40 C 0.5829(6) 0.68031(12) 0.2605(4) 0.0513(18) Uani 1 1 d . . . . .
H40A H 0.638816 0.675407 0.309249 0.077 Uiso 1 1 calc R U . . .
H40B H 0.517587 0.686063 0.275111 0.077 Uiso 1 1 calc R U . . .
H40C H 0.615568 0.691613 0.234373 0.077 Uiso 1 1 calc R U . . .
C41 C 0.6621(6) 0.60531(11) 0.1833(4) 0.055(2) Uani 1 1 d . . . . .
H41A H 0.614677 0.592423 0.174996 0.083 Uiso 1 1 calc R U . . .
H41B H 0.709380 0.605614 0.239063 0.083 Uiso 1 1 calc R U . . .
H41C H 0.709602 0.605020 0.146429 0.083 Uiso 1 1 calc R U . . .
C42 C 0.3282(6) 0.64350(12) 0.0121(4) 0.058(2) Uani 1 1 d . . . . .
H42A H 0.280789 0.631204 0.016607 0.087 Uiso 1 1 calc R U . . .
H42B H 0.355257 0.641761 -0.035807 0.087 Uiso 1 1 calc R U . . .
H42C H 0.284512 0.656830 0.007395 0.087 Uiso 1 1 calc R U . . .
C43 C -0.0037(5) 0.62137(9) 0.1240(3) 0.0280(13) Uani 1 1 d . . . . .
C44 C -0.0808(5) 0.63345(9) 0.1515(3) 0.0279(13) Uani 1 1 d . . . . .
C45 C -0.1787(5) 0.64144(9) 0.0981(3) 0.0335(14) Uani 1 1 d . . . . .
H45 H -0.228519 0.649863 0.118725 0.040 Uiso 1 1 calc R U . . .
C46 C -0.2054(6) 0.63744(10) 0.0161(4) 0.0403(16) Uani 1 1 d . . . . .
C47 C -0.1303(6) 0.62508(10) -0.0111(3) 0.0396(16) Uani 1 1 d . . . . .
H47 H -0.147664 0.621728 -0.066852 0.048 Uiso 1 1 calc R U . . .
C48 C -0.0300(5) 0.61732(9) 0.0400(3) 0.0324(14) Uani 1 1 d . . . . .
C49 C -0.0686(5) 0.63809(9) 0.2403(3) 0.0322(14) Uani 1 1 d . . . . .
H49A H 0.007619 0.643148 0.266093 0.048 Uiso 1 1 calc R U . . .
H49B H -0.083066 0.624882 0.266967 0.048 Uiso 1 1 calc R U . . .
H49C H -0.122576 0.649204 0.244972 0.048 Uiso 1 1 calc R U . . .
C50 C -0.3107(6) 0.64627(11) -0.0400(4) 0.055(2) Uani 1 1 d . . . . .
H50A H -0.298077 0.661195 -0.053859 0.083 Uiso 1 1 calc R U . . .
H50B H -0.371283 0.645834 -0.013685 0.083 Uiso 1 1 calc R U . . .
H50C H -0.331517 0.637539 -0.089198 0.083 Uiso 1 1 calc R U . . .
C51 C 0.0477(6) 0.60475(11) 0.0027(3) 0.0452(17) Uani 1 1 d . . . . .
H51A H 0.023799 0.606526 -0.055924 0.068 Uiso 1 1 calc R U . . .
H51B H 0.045145 0.589447 0.016153 0.068 Uiso 1 1 calc R U . . .
H51C H 0.124417 0.610127 0.023840 0.068 Uiso 1 1 calc R U . . .
C52 C 0.1443(5) 0.58451(9) 0.1763(3) 0.0264(12) Uani 1 1 d . . . . .
C53 C 0.2362(5) 0.57456(9) 0.1577(3) 0.0284(13) Uani 1 1 d . . . . .
C54 C 0.2491(5) 0.55229(9) 0.1637(3) 0.0295(13) Uani 1 1 d . . . . .
H54 H 0.311194 0.545856 0.150468 0.035 Uiso 1 1 calc R U . . .
C55 C 0.1741(5) 0.53920(9) 0.1883(3) 0.0260(12) Uani 1 1 d . . . . .
C56 C 0.0846(5) 0.54906(9) 0.2078(3) 0.0254(12) Uani 1 1 d . . . . .
H56 H 0.033173 0.540372 0.225697 0.030 Uiso 1 1 calc R U . . .
C57 C 0.0675(5) 0.57136(9) 0.2019(3) 0.0251(12) Uani 1 1 d . . . . .
C58 C 0.3228(5) 0.58685(10) 0.1291(4) 0.0400(15) Uani 1 1 d . . . . .
H58A H 0.330225 0.601421 0.151854 0.060 Uiso 1 1 calc R U . . .
H58B H 0.299321 0.587727 0.070167 0.060 Uiso 1 1 calc R U . . .
H58C H 0.395003 0.579401 0.146699 0.060 Uiso 1 1 calc R U . . .
C59 C 0.1880(5) 0.51509(9) 0.1925(4) 0.0340(14) Uani 1 1 d . . . . .
H59A H 0.148198 0.509160 0.229512 0.051 Uiso 1 1 calc R U . . .
H59B H 0.267807 0.511516 0.212045 0.051 Uiso 1 1 calc R U . . .
H59C H 0.157046 0.508914 0.138761 0.051 Uiso 1 1 calc R U . . .
C60 C -0.0343(5) 0.58046(9) 0.2227(3) 0.0305(13) Uani 1 1 d . . . . .
H60A H -0.068886 0.569208 0.247692 0.046 Uiso 1 1 calc R U . . .
H60B H -0.088424 0.585574 0.173485 0.046 Uiso 1 1 calc R U . . .
H60C H -0.011387 0.592499 0.260369 0.046 Uiso 1 1 calc R U . . .
C61 C 0.0397(4) 0.61596(9) 0.5475(3) 0.0272(12) Uani 1 1 d . . . . .
C62 C -0.0567(4) 0.61577(10) 0.4811(3) 0.0309(13) Uani 1 1 d . . . . .
C63 C -0.1280(5) 0.63382(12) 0.4671(4) 0.0442(17) Uani 1 1 d . . . . .
H63 H -0.192464 0.633633 0.422175 0.053 Uiso 1 1 calc R U . . .
C64 C -0.1082(6) 0.65164(12) 0.5157(4) 0.0525(19) Uani 1 1 d . . . . .
C65 C -0.0126(6) 0.65181(11) 0.5791(4) 0.0475(17) Uani 1 1 d . . . . .
H65 H 0.003668 0.664235 0.612419 0.057 Uiso 1 1 calc R U . . .
C66 C 0.0620(5) 0.63424(10) 0.5965(3) 0.0360(14) Uani 1 1 d . . . . .
C67 C -0.0856(5) 0.59715(11) 0.4238(4) 0.0440(17) Uani 1 1 d . . . . .
H67A H -0.145557 0.601400 0.376335 0.066 Uiso 1 1 calc R U . . .
H67B H -0.110964 0.584983 0.450530 0.066 Uiso 1 1 calc R U . . .
H67C H -0.019269 0.592880 0.407220 0.066 Uiso 1 1 calc R U . . .
C68 C -0.1868(8) 0.67065(14) 0.4999(6) 0.089(3) Uani 1 1 d . . . . .
H68A H -0.150274 0.682927 0.481820 0.133 Uiso 1 1 calc R U . . .
H68B H -0.206030 0.674498 0.549494 0.133 Uiso 1 1 calc R U . . .
H68C H -0.255185 0.666888 0.457997 0.133 Uiso 1 1 calc R U . . .
C69 C 0.1621(6) 0.63650(11) 0.6685(4) 0.0474(17) Uani 1 1 d . . . . .
H69A H 0.222114 0.626950 0.662362 0.071 Uiso 1 1 calc R U . . .
H69B H 0.141045 0.632567 0.717399 0.071 Uiso 1 1 calc R U . . .
H69C H 0.188482 0.651453 0.672831 0.071 Uiso 1 1 calc R U . . .
C70 C 0.0577(5) 0.56984(10) 0.5684(3) 0.0301(13) Uani 1 1 d . . . . .
C71 C 0.0445(5) 0.55171(10) 0.5178(3) 0.0355(14) Uani 1 1 d . . . . .
C72 C -0.0068(5) 0.53324(10) 0.5365(4) 0.0457(17) Uani 1 1 d . . . . .
H72 H -0.015160 0.521224 0.501317 0.055 Uiso 1 1 calc R U . . .
C73 C -0.0459(5) 0.53151(11) 0.6031(4) 0.0451(17) Uani 1 1 d . . . . .
C74 C -0.0328(5) 0.54922(11) 0.6534(4) 0.0426(16) Uani 1 1 d . . . . .
H74 H -0.059150 0.548486 0.700065 0.051 Uiso 1 1 calc R U . . .
C75 C 0.0182(5) 0.56817(10) 0.6375(3) 0.0350(14) Uani 1 1 d . . . . .
C76 C 0.0787(6) 0.55112(10) 0.4404(4) 0.0427(16) Uani 1 1 d . . . . .
H76A H 0.145551 0.560059 0.446060 0.064 Uiso 1 1 calc R U . . .
H76B H 0.017442 0.556677 0.396193 0.064 Uiso 1 1 calc R U . . .
H76C H 0.095411 0.536238 0.428582 0.064 Uiso 1 1 calc R U . . .
C77 C -0.1022(6) 0.51132(11) 0.6209(5) 0.062(2) Uani 1 1 d . . . . .
H77A H -0.054716 0.504443 0.669464 0.093 Uiso 1 1 calc R U . . .
H77B H -0.113738 0.501372 0.575309 0.093 Uiso 1 1 calc R U . . .
H77C H -0.174755 0.515029 0.629631 0.093 Uiso 1 1 calc R U . . .
C78 C 0.0249(6) 0.58673(11) 0.6956(3) 0.0460(17) Uani 1 1 d . . . . .
H78A H 0.008445 0.581493 0.744653 0.069 Uiso 1 1 calc R U . . .
H78B H -0.029897 0.597787 0.670307 0.069 Uiso 1 1 calc R U . . .
H78C H 0.100404 0.592919 0.709264 0.069 Uiso 1 1 calc R U . . .
C79A C 0.526(2) 0.6055(2) 0.7833(13) 0.050(6) Uani 0.42(4) 1 d D U P B 2
C79B C 0.5011(16) 0.60502(17) 0.7853(9) 0.044(4) Uani 0.58(4) 1 d D U P B 1
C80A C 0.607(2) 0.6168(3) 0.7535(15) 0.054(6) Uani 0.42(4) 1 d D U P B 2
C80B C 0.5756(17) 0.6192(2) 0.7602(9) 0.047(4) Uani 0.58(4) 1 d D . P B 1
C81A C 0.595(3) 0.6396(3) 0.7479(13) 0.050(5) Uani 0.42(4) 1 d D U P B 2
H81A H 0.649938 0.647699 0.731656 0.060 Uiso 0.42(4) 1 calc R U P B 2
C81B C 0.553(2) 0.6417(2) 0.7546(10) 0.053(4) Uani 0.58(4) 1 d D . P B 1
H81B H 0.598326 0.650897 0.733203 0.064 Uiso 0.58(4) 1 calc R U P B 1
C82A C 0.509(3) 0.6501(3) 0.7646(18) 0.056(5) Uani 0.42(4) 1 d D U P B 2
C82B C 0.468(2) 0.6503(2) 0.7788(11) 0.049(4) Uani 0.58(4) 1 d D . P B 1
C83A C 0.429(2) 0.6391(3) 0.7914(18) 0.050(5) Uani 0.42(4) 1 d D U P B 2
H83A H 0.366801 0.646645 0.800591 0.060 Uiso 0.42(4) 1 calc R U P B 2
C83B C 0.3986(17) 0.6368(2) 0.8092(14) 0.051(4) Uani 0.58(4) 1 d D . P B 1
H83B H 0.343238 0.643032 0.830925 0.061 Uiso 0.58(4) 1 calc R U P B 1
C84A C 0.439(3) 0.6169(3) 0.8047(15) 0.052(6) Uani 0.42(4) 1 d D U P B 2
C84B C 0.4098(18) 0.6144(2) 0.8078(10) 0.047(4) Uani 0.58(4) 1 d D . P B 1
C85A C 0.702(2) 0.6054(5) 0.7324(17) 0.063(7) Uani 0.42(4) 1 d D U P B 2
H85A H 0.672569 0.593142 0.697039 0.094 Uiso 0.42(4) 1 calc R U P B 2
H85B H 0.755400 0.600142 0.781813 0.094 Uiso 0.42(4) 1 calc R U P B 2
H85C H 0.740003 0.615376 0.704743 0.094 Uiso 0.42(4) 1 calc R U P B 2
C85B C 0.6774(15) 0.6113(3) 0.7379(10) 0.049(4) Uani 0.58(4) 1 d D U P B 1
H85D H 0.656385 0.599350 0.699519 0.073 Uiso 0.58(4) 1 calc R U P B 1
H85E H 0.733373 0.606294 0.786395 0.073 Uiso 0.58(4) 1 calc R U P B 1
H85F H 0.708939 0.623055 0.713183 0.073 Uiso 0.58(4) 1 calc R U P B 1
C86A C 0.500(3) 0.6747(3) 0.757(2) 0.068(8) Uani 0.42(4) 1 d D . P B 2
H86A H 0.426076 0.678563 0.721427 0.102 Uiso 0.42(4) 1 calc R U P B 2
H86B H 0.558564 0.680275 0.734560 0.102 Uiso 0.42(4) 1 calc R U P B 2
H86C H 0.508058 0.681043 0.810427 0.102 Uiso 0.42(4) 1 calc R U P B 2
C86B C 0.446(3) 0.6746(2) 0.7755(15) 0.065(6) Uani 0.58(4) 1 d D . P B 1
H86D H 0.515287 0.682295 0.801719 0.098 Uiso 0.58(4) 1 calc R U P B 1
H86E H 0.388922 0.677939 0.803601 0.098 Uiso 0.58(4) 1 calc R U P B 1
H86F H 0.418767 0.679265 0.719237 0.098 Uiso 0.58(4) 1 calc R U P B 1
C87A C 0.345(3) 0.6058(4) 0.829(2) 0.056(7) Uani 0.42(4) 1 d D . P B 2
H87A H 0.292887 0.616687 0.838818 0.085 Uiso 0.42(4) 1 calc R U P B 2
H87B H 0.375551 0.597401 0.877967 0.085 Uiso 0.42(4) 1 calc R U P B 2
H87C H 0.304723 0.596216 0.785385 0.085 Uiso 0.42(4) 1 calc R U P B 2
C87B C 0.329(2) 0.6016(4) 0.843(2) 0.064(6) Uani 0.58(4) 1 d D U P B 1
H87D H 0.312401 0.587803 0.814626 0.097 Uiso 0.58(4) 1 calc R U P B 1
H87E H 0.260040 0.609834 0.836076 0.097 Uiso 0.58(4) 1 calc R U P B 1
H87F H 0.364166 0.599024 0.900247 0.097 Uiso 0.58(4) 1 calc R U P B 1
C88 C 0.6557(5) 0.56773(10) 0.8366(3) 0.0358(15) Uani 1 1 d . . . . .
C89 C 0.6829(5) 0.57227(9) 0.9199(3) 0.0354(14) Uani 1 1 d . . . . .
C90 C 0.7811(5) 0.56391(10) 0.9709(3) 0.0392(15) Uani 1 1 d . . . . .
H90 H 0.799931 0.567364 1.026642 0.047 Uiso 1 1 calc R U . . .
C91 C 0.8520(5) 0.55075(10) 0.9430(3) 0.0401(16) Uani 1 1 d . . . . .
C92 C 0.8214(5) 0.54571(11) 0.8617(3) 0.0418(16) Uani 1 1 d . . . . .
H92 H 0.867928 0.536347 0.841560 0.050 Uiso 1 1 calc R U . . .
C93 C 0.7254(5) 0.55383(11) 0.8091(3) 0.0377(15) Uani 1 1 d . . . . .
C94 C 0.6087(6) 0.58538(12) 0.9576(4) 0.058(2) Uani 1 1 d . . . . .
H94A H 0.611558 0.600548 0.942479 0.087 Uiso 1 1 calc R U . . .
H94B H 0.634845 0.584014 1.016366 0.087 Uiso 1 1 calc R U . . .
H94C H 0.531476 0.580131 0.938577 0.087 Uiso 1 1 calc R U . . .
C95 C 0.9568(6) 0.54131(13) 0.9995(4) 0.063(2) Uani 1 1 d . . . . .
H95A H 1.022226 0.545477 0.981547 0.095 Uiso 1 1 calc R U . . .
H95B H 0.950737 0.525567 0.999500 0.095 Uiso 1 1 calc R U . . .
H95C H 0.965344 0.546772 1.054145 0.095 Uiso 1 1 calc R U . . .
C96 C 0.7005(6) 0.54684(14) 0.7216(4) 0.062(2) Uani 1 1 d . . . . .
H96A H 0.623500 0.541407 0.703352 0.094 Uiso 1 1 calc R U . . .
H96B H 0.752774 0.535432 0.716707 0.094 Uiso 1 1 calc R U . . .
H96C H 0.709039 0.559186 0.688413 0.094 Uiso 1 1 calc R U . . .
C97 C 0.1002(11) 0.74467(17) 0.1585(5) 0.121(5) Uani 1 1 d . . . . .
H97A H 0.023468 0.750109 0.138257 0.181 Uiso 1 1 calc R U . . .
H97B H 0.138104 0.752240 0.208380 0.181 Uiso 1 1 calc R U . . .
H97C H 0.098249 0.729195 0.169374 0.181 Uiso 1 1 calc R U . . .
C98 C 0.1658(13) 0.77010(15) 0.0838(7) 0.125(5) Uani 1 1 d . . . . .
H98A H 0.089188 0.775913 0.061549 0.150 Uiso 1 1 calc R U . . .
H98B H 0.200821 0.777839 0.134674 0.150 Uiso 1 1 calc R U . . .
C99 C 0.2265(13) 0.77355(19) 0.0308(11) 0.148(6) Uani 1 1 d . . . . .
H99A H 0.305194 0.769892 0.058765 0.178 Uiso 1 1 calc R U . . .
H99B H 0.224426 0.789230 0.020035 0.178 Uiso 1 1 calc R U . . .
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'
K K 0.2009 0.2494 '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
P1 K1 Si1 114.20(5) . . ?
Si2 K1 P1 108.55(6) . . ?
Si2 K1 Si1 48.63(5) . . ?
O1 K1 P1 21.03(10) . . ?
O1 K1 Si1 98.65(11) . . ?
O1 K1 Si2 87.68(11) . . ?
O1 K1 O5 99.81(16) . . ?
O1 K1 O6 147.0(2) . . ?
O1 K1 O7A 125.4(4) . . ?
O1 K1 O7B 124.7(5) . . ?
O1 K1 N1 85.28(14) . . ?
O1 K1 C0B 137.1(5) . . ?
O1 K1 C25 49.75(14) . . ?
O1 K1 C99 128.6(3) . . ?
O5 K1 P1 86.69(13) . . ?
O5 K1 Si1 85.86(16) . . ?
O5 K1 Si2 134.47(16) . . ?
O5 K1 O7B 115.1(5) . . ?
O5 K1 N1 109.20(19) . . ?
O5 K1 C0B 76.2(5) . . ?
O5 K1 C25 79.91(17) . . ?
O5 K1 C99 40.0(3) . . ?
O6 K1 P1 126.00(18) . . ?
O6 K1 Si1 104.5(2) . . ?
O6 K1 Si2 125.32(17) . . ?
O6 K1 O5 59.4(2) . . ?
O6 K1 O7B 57.8(5) . . ?
O6 K1 N1 124.4(2) . . ?
O6 K1 C0B 22.3(6) . . ?
O6 K1 C25 98.8(2) . . ?
O6 K1 C99 21.2(3) . . ?
O7A K1 P1 120.2(5) . . ?
O7A K1 Si1 120.9(5) . . ?
O7A K1 Si2 91.9(5) . . ?
O7A K1 O5 117.7(4) . . ?
O7A K1 O6 59.6(4) . . ?
O7A K1 N1 114.4(5) . . ?
O7A K1 C25 97.5(5) . . ?
O7A K1 C99 77.8(4) . . ?
O7B K1 P1 118.0(6) . . ?
O7B K1 Si1 124.2(7) . . ?
O7B K1 Si2 95.6(7) . . ?
O7B K1 C0B 38.9(7) . . ?
O7B K1 C25 94.4(7) . . ?
O7B K1 C99 75.2(6) . . ?
N1 K1 P1 105.14(11) . . ?
N1 K1 Si1 25.21(11) . . ?
N1 K1 Si2 26.15(11) . . ?
N1 K1 O7B 118.2(7) . . ?
N1 K1 C0B 136.9(5) . . ?
N1 K1 C25 134.90(15) . . ?
N1 K1 C99 130.2(3) . . ?
C0B K1 P1 117.9(5) . . ?
C0B K1 Si1 123.1(5) . . ?
C0B K1 Si2 125.9(5) . . ?
C0B K1 C25 88.1(5) . . ?
C0B K1 C99 36.4(6) . . ?
C25 K1 P1 29.89(10) . . ?
C25 K1 Si1 141.33(11) . . ?
C25 K1 Si2 132.72(12) . . ?
C99 K1 P1 108.7(3) . . ?
C99 K1 Si1 105.8(3) . . ?
C99 K1 Si2 141.5(3) . . ?
C99 K1 C25 85.7(3) . . ?
K1 K2 K3 100.67(4) . . ?
P1 K2 K1 57.12(4) . . ?
P1 K2 K3 45.04(3) . . ?
Si1 K2 K1 59.60(5) . . ?
Si1 K2 K3 143.05(5) . . ?
Si1 K2 P1 113.48(5) . . ?
Si2 K2 K1 58.54(4) . . ?
Si2 K2 K3 148.84(5) . . ?
Si2 K2 P1 106.73(5) . . ?
Si2 K2 Si1 49.80(5) . . ?
O1 K2 K1 42.64(10) . . ?
O1 K2 K3 62.18(9) . . ?
O1 K2 P1 17.54(9) . . ?
O1 K2 Si1 101.86(10) . . ?
O1 K2 Si2 89.20(10) . . ?
O1 K2 N1 89.21(15) . . ?
O1 K2 C43 125.31(14) . . ?
O1 K2 C44 136.55(13) . . ?
O1 K2 C47 150.71(16) . . ?
O1 K2 C48 131.24(15) . . ?
N1 K2 K1 48.36(12) . . ?
N1 K2 K3 148.74(12) . . ?
N1 K2 P1 105.18(12) . . ?
N1 K2 Si1 25.72(12) . . ?
N1 K2 Si2 25.95(11) . . ?
N1 K2 C43 143.33(15) . . ?
N1 K2 C44 132.62(15) . . ?
N1 K2 C47 101.71(15) . . ?
N1 K2 C48 123.30(15) . . ?
C43 K2 K1 167.88(11) . . ?
C43 K2 K3 67.87(9) . . ?
C43 K2 P1 110.84(10) . . ?
C43 K2 Si1 132.02(12) . . ?
C43 K2 Si2 129.79(10) . . ?
C43 K2 C44 23.35(13) . . ?
C43 K2 C47 42.25(13) . . ?
C44 K2 K1 160.28(10) . . ?
C44 K2 K3 74.37(9) . . ?
C44 K2 P1 119.21(9) . . ?
C44 K2 Si1 113.03(11) . . ?
C44 K2 Si2 133.08(10) . . ?
C47 K2 K1 147.71(10) . . ?
C47 K2 K3 109.45(10) . . ?
C47 K2 P1 146.57(12) . . ?
C47 K2 Si1 99.34(11) . . ?
C47 K2 Si2 89.23(10) . . ?
C47 K2 C44 46.75(13) . . ?
C48 K2 K1 158.42(11) . . ?
C48 K2 K3 86.99(10) . . ?
C48 K2 P1 122.98(12) . . ?
C48 K2 Si1 123.30(12) . . ?
C48 K2 Si2 105.40(10) . . ?
C48 K2 C43 24.76(12) . . ?
C48 K2 C44 41.29(14) . . ?
C48 K2 C47 23.98(14) . . ?
K2 K3 K5 108.79(3) . . ?
K4 K3 K2 100.62(4) . . ?
K4 K3 K5 50.39(3) . . ?
P1 K3 K2 55.04(4) . . ?
P1 K3 K4 145.99(5) . . ?
P1 K3 K5 152.25(5) . . ?
P1 K3 Si3 92.41(5) . . ?
P1 K3 Si4 115.96(5) . . ?
P1 K3 C34 32.96(11) . . ?
P1 K3 C35 48.94(11) . . ?
P2 K3 K2 59.45(4) . . ?
P2 K3 K4 70.51(4) . . ?
P2 K3 K5 49.95(3) . . ?
P2 K3 P1 107.27(5) . . ?
P2 K3 Si3 102.75(5) . . ?
P2 K3 Si4 127.23(5) . . ?
P2 K3 C34 101.35(11) . . ?
P2 K3 C35 117.93(12) . . ?
Si3 K3 K2 78.56(4) . . ?
Si3 K3 K4 56.84(4) . . ?
Si3 K3 K5 107.04(4) . . ?
Si3 K3 Si4 48.96(4) . . ?
Si4 K3 K2 127.42(5) . . ?
Si4 K3 K4 56.72(4) . . ?
Si4 K3 K5 91.79(4) . . ?
O2 K3 K2 79.20(7) . . ?
O2 K3 K4 42.66(7) . . ?
O2 K3 K5 32.84(7) . . ?
O2 K3 P1 133.07(8) . . ?
O2 K3 P2 28.79(7) . . ?
O2 K3 Si3 87.71(8) . . ?
O2 K3 Si4 98.97(8) . . ?
O2 K3 C34 129.56(13) . . ?
O2 K3 C35 141.51(14) . . ?
N2 K3 K2 103.74(10) . . ?
N2 K3 K4 45.35(10) . . ?
N2 K3 K5 92.89(10) . . ?
N2 K3 P1 112.09(10) . . ?
N2 K3 P2 110.59(11) . . ?
N2 K3 Si3 25.96(10) . . ?
N2 K3 Si4 25.18(10) . . ?
N2 K3 O2 86.33(12) . . ?
N2 K3 C34 140.30(15) . . ?
N2 K3 C35 131.21(15) . . ?
C34 K3 K2 72.63(11) . . ?
C34 K3 K4 171.55(11) . . ?
C34 K3 K5 126.20(12) . . ?
C34 K3 Si3 124.96(12) . . ?
C34 K3 Si4 131.38(12) . . ?
C34 K3 C35 24.08(14) . . ?
C35 K3 K2 96.43(10) . . ?
C35 K3 K4 162.87(11) . . ?
C35 K3 K5 121.85(12) . . ?
C35 K3 Si3 129.31(13) . . ?
C35 K3 Si4 113.05(11) . . ?
K5 K4 K3 75.78(3) . . ?
P3 K4 K3 136.71(5) . . ?
P3 K4 K5 69.49(4) . . ?
P3 K4 Si3 151.59(5) . . ?
P3 K4 Si4 111.56(5) . . ?
Si3 K4 K3 58.29(4) . . ?
Si3 K4 K5 133.75(5) . . ?
Si3 K4 Si4 49.99(4) . . ?
Si4 K4 K3 58.80(4) . . ?
Si4 K4 K5 111.31(5) . . ?
O2 K4 K3 46.92(8) . . ?
O2 K4 K5 47.83(8) . . ?
O2 K4 P3 115.25(9) . . ?
O2 K4 Si3 92.16(9) . . ?
O2 K4 Si4 105.26(9) . . ?
O2 K4 O3 91.90(11) . . ?
O2 K4 N2 90.82(12) . . ?
O2 K4 C4 109.64(13) . . ?
O2 K4 C61 135.81(14) . . ?
O2 K4 C62 120.23(14) . . ?
O2 K4 C66 158.98(14) . . ?
O3 K4 K3 115.18(8) . . ?
O3 K4 K5 45.06(8) . . ?
O3 K4 P3 24.55(7) . . ?
O3 K4 Si3 163.90(9) . . ?
O3 K4 Si4 113.94(9) . . ?
O3 K4 N2 137.66(13) . . ?
O3 K4 C4 156.18(13) . . ?
O3 K4 C61 54.94(13) . . ?
O3 K4 C62 67.58(13) . . ?
O3 K4 C66 71.37(13) . . ?
N2 K4 K3 45.73(10) . . ?
N2 K4 K5 117.37(11) . . ?
N2 K4 P3 137.76(10) . . ?
N2 K4 Si3 26.70(10) . . ?
N2 K4 Si4 26.31(9) . . ?
N2 K4 C4 54.79(14) . . ?
N2 K4 C61 133.21(15) . . ?
N2 K4 C62 142.14(15) . . ?
N2 K4 C66 110.09(14) . . ?
C4 K4 K3 87.67(10) . . ?
C4 K4 K5 157.46(10) . . ?
C4 K4 P3 131.73(10) . . ?
C4 K4 Si3 30.80(10) . . ?
C4 K4 Si4 71.03(11) . . ?
C61 K4 K3 166.38(11) . . ?
C61 K4 K5 97.84(11) . . ?
C61 K4 P3 31.52(10) . . ?
C61 K4 Si3 128.16(12) . . ?
C61 K4 Si4 114.31(11) . . ?
C61 K4 C4 101.37(15) . . ?
C61 K4 C62 26.31(14) . . ?
C61 K4 C66 23.18(14) . . ?
C62 K4 K3 165.47(11) . . ?
C62 K4 K5 100.14(12) . . ?
C62 K4 P3 50.30(10) . . ?
C62 K4 Si3 122.85(12) . . ?
C62 K4 Si4 134.51(12) . . ?
C62 K4 C4 92.07(15) . . ?
C62 K4 C66 42.10(15) . . ?
C66 K4 K3 152.08(11) . . ?
C66 K4 K5 116.39(11) . . ?
C66 K4 P3 46.91(11) . . ?
C66 K4 Si3 107.44(11) . . ?
C66 K4 Si4 93.41(11) . . ?
C66 K4 C4 85.28(14) . . ?
K4 K5 K6 73.27(3) . . ?
P2 K5 K4 69.46(4) . . ?
P2 K5 K6 134.28(5) . . ?
P2 K5 Si5 111.45(5) . . ?
Si5 K5 K4 107.96(4) . . ?
Si5 K5 K6 57.21(3) . . ?
Si6 K5 K4 131.11(4) . . ?
Si6 K5 K6 58.11(4) . . ?
Si6 K5 P2 152.84(5) . . ?
Si6 K5 Si5 50.11(4) . . ?
O2 K5 K4 45.17(7) . . ?
O2 K5 K6 112.44(8) . . ?
O2 K5 P2 24.47(7) . . ?
O2 K5 Si5 111.80(9) . . ?
O2 K5 Si6 161.74(9) . . ?
O2 K5 C52 54.98(12) . . ?
O2 K5 C53 71.78(12) . . ?
O2 K5 C56 91.11(11) . . ?
O2 K5 C57 67.89(12) . . ?
O3 K5 K4 47.62(8) . . ?
O3 K5 K6 46.21(8) . . ?
O3 K5 P2 114.86(9) . . ?
O3 K5 Si5 103.05(9) . . ?
O3 K5 Si6 90.68(9) . . ?
O3 K5 O2 91.81(11) . . ?
O3 K5 N3 88.66(13) . . ?
O3 K5 C52 134.69(14) . . ?
O3 K5 C53 158.57(13) . . ?
O3 K5 C56 122.64(13) . . ?
O3 K5 C57 118.67(14) . . ?
N3 K5 K4 113.70(10) . . ?
N3 K5 K6 44.47(10) . . ?
N3 K5 P2 137.52(10) . . ?
N3 K5 Si5 26.09(9) . . ?
N3 K5 Si6 27.17(10) . . ?
N3 K5 O2 134.82(13) . . ?
N3 K5 C52 136.31(15) . . ?
N3 K5 C53 112.65(14) . . ?
N3 K5 C56 125.71(13) . . ?
N3 K5 C57 146.41(15) . . ?
C52 K5 K4 97.61(11) . . ?
C52 K5 K6 164.96(11) . . ?
C52 K5 P2 31.66(10) . . ?
C52 K5 Si5 116.89(12) . . ?
C52 K5 Si6 130.95(11) . . ?
C52 K5 C53 23.88(14) . . ?
C52 K5 C56 42.59(13) . . ?
C52 K5 C57 26.48(14) . . ?
C53 K5 K4 116.88(10) . . ?
C53 K5 K6 152.94(10) . . ?
C53 K5 P2 47.42(10) . . ?
C53 K5 Si5 95.97(10) . . ?
C53 K5 Si6 109.26(10) . . ?
C53 K5 C56 46.71(13) . . ?
C56 K5 K4 120.11(10) . . ?
C56 K5 K6 152.44(9) . . ?
C56 K5 P2 72.10(9) . . ?
C56 K5 Si5 128.28(10) . . ?
C56 K5 Si6 102.72(10) . . ?
C57 K5 K4 99.61(11) . . ?
C57 K5 K6 164.22(11) . . ?
C57 K5 P2 50.68(10) . . ?
C57 K5 Si5 138.26(11) . . ?
C57 K5 Si6 125.88(11) . . ?
C57 K5 C53 42.83(14) . . ?
C57 K5 C56 23.33(13) . . ?
K5 K6 K4 51.28(3) . . ?
P3 K6 K4 51.23(3) . . ?
P3 K6 K5 70.45(4) . . ?
P3 K6 P4 104.31(6) . . ?
P3 K6 Si5 127.46(5) . . ?
P3 K6 Si6 101.11(5) . . ?
P3 K6 C79A 104.2(4) . . ?
P3 K6 C79B 98.7(3) . . ?
P3 K6 C80A 123.2(5) . . ?
P3 K6 C80B 115.8(4) . . ?
P4 K6 K4 149.04(5) . . ?
P4 K6 K5 147.13(5) . . ?
P4 K6 Si5 118.82(6) . . ?
P4 K6 Si6 95.39(5) . . ?
P4 K6 C79A 32.5(2) . . ?
P4 K6 C79B 32.7(2) . . ?
P4 K6 C80A 48.1(3) . . ?
P4 K6 C80B 48.3(2) . . ?
Si5 K6 K4 92.11(4) . . ?
Si5 K6 K5 57.01(4) . . ?
Si5 K6 Si6 49.39(4) . . ?
Si6 K6 K4 107.00(4) . . ?
Si6 K6 K5 55.89(3) . . ?
O3 K6 K4 34.57(8) . . ?
O3 K6 K5 42.14(7) . . ?
O3 K6 P3 29.21(7) . . ?
O3 K6 P4 130.91(9) . . ?
O3 K6 Si5 98.81(8) . . ?
O3 K6 Si6 85.77(8) . . ?
O3 K6 C79A 132.6(4) . . ?
O3 K6 C79B 127.3(3) . . ?
O3 K6 C80A 147.3(5) . . ?
O3 K6 C80B 140.0(4) . . ?
N3 K6 K4 92.55(9) . . ?
N3 K6 K5 44.23(9) . . ?
N3 K6 P3 109.11(10) . . ?
N3 K6 P4 115.63(10) . . ?
N3 K6 Si5 26.04(10) . . ?
N3 K6 Si6 25.90(9) . . ?
N3 K6 O3 84.49(12) . . ?
N3 K6 C79A 140.1(4) . . ?
N3 K6 C79B 144.1(3) . . ?
N3 K6 C80A 127.3(5) . . ?
N3 K6 C80B 134.8(4) . . ?
C79A K6 K4 125.9(3) . . ?
C79A K6 K5 174.6(4) . . ?
C79A K6 Si5 128.3(4) . . ?
C79A K6 Si6 126.2(3) . . ?
C79A K6 C80A 23.6(3) . . ?
C79B K6 K4 122.9(3) . . ?
C79B K6 K5 169.1(3) . . ?
C79B K6 Si5 133.8(3) . . ?
C79B K6 Si6 127.8(2) . . ?
C79B K6 C80B 23.7(2) . . ?
C80A K6 K4 124.1(3) . . ?
C80A K6 K5 160.9(4) . . ?
C80A K6 Si5 108.1(5) . . ?
C80A K6 Si6 126.0(4) . . ?
C80B K6 K4 119.5(3) . . ?
C80B K6 K5 163.7(2) . . ?
C80B K6 Si5 115.1(4) . . ?
C80B K6 Si6 132.2(3) . . ?
K8 K7 K6 96.57(4) . . ?
P4 K7 K6 44.52(3) . . ?
P4 K7 K8 53.73(4) . . ?
Si7 K7 K6 132.94(5) . . ?
Si7 K7 K8 57.36(4) . . ?
Si7 K7 P4 105.85(5) . . ?
Si8 K7 K6 149.45(5) . . ?
Si8 K7 K8 57.06(4) . . ?
Si8 K7 P4 105.48(5) . . ?
Si8 K7 Si7 48.78(4) . . ?
O4 K7 K6 61.39(10) . . ?
O4 K7 K8 41.65(10) . . ?
O4 K7 P4 18.07(11) . . ?
O4 K7 Si7 98.42(11) . . ?
O4 K7 Si8 88.16(11) . . ?
O4 K7 N4 84.66(14) . . ?
O4 K7 C70 121.91(15) . . ?
O4 K7 C74 143.03(17) . . ?
O4 K7 C75 124.60(16) . . ?
N4 K7 K6 139.31(11) . . ?
N4 K7 K8 44.35(10) . . ?
N4 K7 P4 98.08(11) . . ?
N4 K7 Si7 25.89(10) . . ?
N4 K7 Si8 26.03(10) . . ?
N4 K7 C70 151.50(15) . . ?
N4 K7 C74 110.50(15) . . ?
N4 K7 C75 132.44(15) . . ?
C70 K7 K6 68.75(10) . . ?
C70 K7 K8 163.51(11) . . ?
C70 K7 P4 110.16(11) . . ?
C70 K7 Si7 138.33(12) . . ?
C70 K7 Si8 134.09(10) . . ?
C70 K7 C74 42.29(14) . . ?
C74 K7 K6 110.15(11) . . ?
C74 K7 K8 148.70(11) . . ?
C74 K7 P4 143.79(13) . . ?
C74 K7 Si7 109.57(12) . . ?
C74 K7 Si8 92.42(11) . . ?
C75 K7 K6 87.38(11) . . ?
C75 K7 K8 155.17(12) . . ?
C75 K7 P4 120.51(12) . . ?
C75 K7 Si7 133.50(12) . . ?
C75 K7 Si8 110.28(11) . . ?
C75 K7 C70 24.81(13) . . ?
C75 K7 C74 24.09(15) . . ?
P4 K8 K7 61.30(4) . . ?
P4 K8 Si7 113.55(6) . . ?
P4 K8 Si8 113.44(6) . . ?
Si7 K8 K7 58.36(4) . . ?
Si8 K8 K7 58.37(4) . . ?
Si8 K8 Si7 49.44(4) . . ?
O4 K8 K7 41.22(11) . . ?
O4 K8 P4 24.51(11) . . ?
O4 K8 Si7 98.98(12) . . ?
O4 K8 Si8 88.95(12) . . ?
O4 K8 N4 86.42(15) . . ?
O4 K8 C22 165.73(19) . 3_667 ?
O4 K8 C88 56.03(16) . . ?
O4 K8 C89 68.87(15) . . ?
O4 K8 C93 72.76(16) . . ?
N4 K8 K7 46.58(11) . . ?
N4 K8 P4 107.88(11) . . ?
N4 K8 Si7 25.78(11) . . ?
N4 K8 Si8 26.12(10) . . ?
N4 K8 C22 107.71(18) . 3_667 ?
N4 K8 C88 140.45(16) . . ?
N4 K8 C89 152.46(16) . . ?
N4 K8 C93 141.58(15) . . ?
C22 K8 K7 152.97(15) 3_667 . ?
C22 K8 P4 143.10(15) 3_667 . ?
C22 K8 Si7 94.84(15) 3_667 . ?
C22 K8 Si8 102.82(14) 3_667 . ?
C22 K8 C93 96.25(18) 3_667 . ?
C88 K8 K7 93.99(12) . . ?
C88 K8 P4 32.84(12) . . ?
C88 K8 Si7 138.78(12) . . ?
C88 K8 Si8 142.95(14) . . ?
C88 K8 C22 110.55(18) . 3_667 ?
C88 K8 C89 25.95(14) . . ?
C88 K8 C93 24.23(16) . . ?
C89 K8 K7 110.09(12) . . ?
C89 K8 P4 51.66(11) . . ?
C89 K8 Si7 164.40(12) . . ?
C89 K8 Si8 136.38(13) . . ?
C89 K8 C22 96.89(18) . 3_667 ?
C89 K8 C93 42.67(15) . . ?
C93 K8 K7 102.43(11) . . ?
C93 K8 P4 48.33(12) . . ?
C93 K8 Si7 125.68(12) . . ?
C93 K8 Si8 160.56(12) . . ?
K1 P1 K2 62.30(4) . . ?
K3 P1 K1 138.86(6) . . ?
K3 P1 K2 79.92(5) . . ?
O1 P1 K1 37.90(17) . . ?
O1 P1 K2 30.71(17) . . ?
O1 P1 K3 109.75(18) . . ?
O1 P1 C25 105.4(3) . . ?
O1 P1 C34 110.6(3) . . ?
C25 P1 K1 70.55(19) . . ?
C25 P1 K2 132.8(2) . . ?
C25 P1 K3 143.74(19) . . ?
C25 P1 C34 101.5(3) . . ?
C34 P1 K1 131.83(19) . . ?
C34 P1 K2 109.9(2) . . ?
C34 P1 K3 74.31(18) . . ?
K3 P2 K5 85.96(4) . . ?
O2 P2 K3 60.69(14) . . ?
O2 P2 K5 46.66(14) . . ?
O2 P2 C43 111.1(2) . . ?
O2 P2 C52 103.1(2) . . ?
C43 P2 K3 122.73(18) . . ?
C43 P2 K5 132.17(17) . . ?
C43 P2 C52 102.3(2) . . ?
C52 P2 K3 134.88(18) . . ?
C52 P2 K5 59.21(15) . . ?
K6 P3 K4 84.28(4) . . ?
O3 P3 K4 46.73(14) . . ?
O3 P3 K6 61.85(14) . . ?
O3 P3 C61 103.6(2) . . ?
O3 P3 C70 112.0(2) . . ?
C61 P3 K4 59.65(16) . . ?
C61 P3 K6 131.54(18) . . ?
C61 P3 C70 101.3(2) . . ?
C70 P3 K4 132.35(17) . . ?
C70 P3 K6 127.11(18) . . ?
K6 P4 K7 81.29(5) . . ?
K6 P4 K8 141.74(7) . . ?
K8 P4 K7 64.96(5) . . ?
O4 P4 K6 110.03(18) . . ?
O4 P4 K7 31.45(18) . . ?
O4 P4 K8 44.73(17) . . ?
O4 P4 C79A 115.1(8) . . ?
O4 P4 C79B 105.6(6) . . ?
O4 P4 C88 103.0(3) . . ?
C79A P4 K6 78.9(7) . . ?
C79A P4 K7 122.6(8) . . ?
C79A P4 K8 134.0(7) . . ?
C79A P4 C88 99.1(8) . . ?
C79B P4 K6 78.7(5) . . ?
C79B P4 K7 112.9(6) . . ?
C79B P4 K8 129.9(5) . . ?
C88 P4 K6 144.4(2) . . ?
C88 P4 K7 126.1(2) . . ?
C88 P4 K8 61.43(19) . . ?
C88 P4 C79B 105.2(6) . . ?
K2 Si1 K1 63.50(4) . . ?
N1 Si1 K1 48.04(19) . . ?
N1 Si1 K2 45.63(18) . . ?
N1 Si1 C1 111.5(3) . . ?
N1 Si1 C2 113.4(3) . . ?
N1 Si1 C3 117.1(3) . . ?
C1 Si1 K1 106.2(2) . . ?
C1 Si1 K2 65.9(2) . . ?
C1 Si1 C3 105.0(4) . . ?
C2 Si1 K1 69.3(3) . . ?
C2 Si1 K2 125.3(3) . . ?
C2 Si1 C1 104.5(3) . . ?
C2 Si1 C3 104.2(4) . . ?
C3 Si1 K1 148.8(3) . . ?
C3 Si1 K2 130.5(3) . . ?
K2 Si2 K1 64.24(4) . . ?
N1 Si2 K1 50.2(2) . . ?
N1 Si2 K2 45.99(18) . . ?
N1 Si2 C4A 113.7(4) . . ?
N1 Si2 C4B 109.8(7) . . ?
N1 Si2 C5A 113.4(4) . . ?
N1 Si2 C5B 110.0(8) . . ?
N1 Si2 C6A 117.8(4) . . ?
N1 Si2 C6B 113.4(8) . . ?
C4A Si2 K1 126.8(5) . . ?
C4A Si2 K2 72.4(4) . . ?
C4A Si2 C5A 101.7(6) . . ?
C4A Si2 C6A 107.0(7) . . ?
C4B Si2 K1 84.1(9) . . ?
C4B Si2 K2 68.5(7) . . ?
C4B Si2 C5B 115.7(11) . . ?
C4B Si2 C6B 103.5(12) . . ?
C5A Si2 K1 63.3(3) . . ?
C5A Si2 K2 104.4(4) . . ?
C5B Si2 K1 84.9(8) . . ?
C5B Si2 K2 148.7(8) . . ?
C5B Si2 C6B 104.3(10) . . ?
C6A Si2 K1 125.6(5) . . ?
C6A Si2 K2 153.7(5) . . ?
C6A Si2 C5A 101.5(6) . . ?
C6B Si2 K1 163.5(7) . . ?
C6B Si2 K2 104.6(7) . . ?
K4 Si3 K3 64.87(4) . . ?
N2 Si3 K3 46.67(16) . . ?
N2 Si3 K4 47.88(16) . . ?
N2 Si3 C4 113.2(3) . . ?
N2 Si3 C7 110.6(2) . . ?
N2 Si3 C9 117.1(3) . . ?
C4 Si3 K3 133.9(2) . . ?
C4 Si3 K4 73.0(2) . . ?
C7 Si3 K3 64.57(19) . . ?
C7 Si3 K4 99.19(19) . . ?
C7 Si3 C4 106.4(3) . . ?
C9 Si3 K3 122.7(2) . . ?
C9 Si3 K4 155.1(2) . . ?
C9 Si3 C4 103.4(3) . . ?
C9 Si3 C7 105.4(3) . . ?
K4 Si4 K3 64.48(4) . . ?
N2 Si4 K3 45.47(17) . . ?
N2 Si4 K4 47.55(16) . . ?
N2 Si4 C10 110.1(3) . . ?
N2 Si4 C11 117.1(3) . . ?
N2 Si4 C12 113.3(3) . . ?
C10 Si4 K3 96.8(2) . . ?
C10 Si4 K4 64.2(2) . . ?
C10 Si4 C12 103.7(4) . . ?
C11 Si4 K3 155.7(3) . . ?
C11 Si4 K4 119.6(3) . . ?
C11 Si4 C10 106.4(3) . . ?
C11 Si4 C12 105.1(4) . . ?
C12 Si4 K3 75.5(3) . . ?
C12 Si4 K4 135.3(3) . . ?
K5 Si5 K6 65.78(4) . . ?
N3 Si5 K5 46.31(15) . . ?
N3 Si5 K6 46.47(16) . . ?
N3 Si5 C13 110.1(3) . . ?
N3 Si5 C14 116.4(3) . . ?
N3 Si5 C15 112.5(3) . . ?
C13 Si5 K5 66.3(2) . . ?
C13 Si5 K6 95.2(2) . . ?
C14 Si5 K5 114.2(2) . . ?
C14 Si5 K6 158.4(2) . . ?
C14 Si5 C13 104.5(3) . . ?
C15 Si5 K5 138.3(2) . . ?
C15 Si5 K6 75.1(2) . . ?
C15 Si5 C13 104.8(3) . . ?
C15 Si5 C14 107.6(3) . . ?
K5 Si6 K6 66.00(4) . . ?
N3 Si6 K5 48.12(16) . . ?
N3 Si6 K6 45.65(16) . . ?
N3 Si6 C16 112.6(2) . . ?
N3 Si6 C17 111.2(3) . . ?
N3 Si6 C18 116.3(3) . . ?
C16 Si6 K5 71.13(18) . . ?
C16 Si6 K6 133.15(19) . . ?
C16 Si6 C17 104.5(3) . . ?
C16 Si6 C18 105.2(3) . . ?
C17 Si6 K5 99.92(19) . . ?
C17 Si6 K6 66.45(19) . . ?
C18 Si6 K5 153.7(2) . . ?
C18 Si6 K6 121.6(2) . . ?
C18 Si6 C17 106.1(3) . . ?
K8 Si7 K7 64.29(5) . . ?
N4 Si7 K7 47.42(17) . . ?
N4 Si7 K8 44.90(18) . . ?
N4 Si7 C19 109.9(3) . . ?
N4 Si7 C20 113.0(3) . . ?
N4 Si7 C21 116.4(3) . . ?
C19 Si7 K7 94.6(3) . . ?
C19 Si7 K8 66.9(2) . . ?
C19 Si7 C20 104.9(4) . . ?
C20 Si7 K7 74.9(3) . . ?
C20 Si7 K8 136.9(3) . . ?
C21 Si7 K7 158.7(3) . . ?
C21 Si7 K8 116.4(4) . . ?
C21 Si7 C19 105.2(4) . . ?
C21 Si7 C20 106.6(5) . . ?
K8 Si8 K7 64.57(4) . . ?
N4 Si8 K7 47.70(17) . . ?
N4 Si8 K8 45.58(18) . . ?
N4 Si8 C22 113.6(3) . . ?
N4 Si8 C23 111.4(3) . . ?
N4 Si8 C24 113.8(3) . . ?
C22 Si8 K7 156.0(2) . . ?
C22 Si8 K8 91.6(2) . . ?
C23 Si8 K7 74.4(2) . . ?
C23 Si8 K8 81.5(3) . . ?
C23 Si8 C22 106.4(4) . . ?
C23 Si8 C24 105.7(4) . . ?
C24 Si8 K7 97.2(2) . . ?
C24 Si8 K8 158.4(2) . . ?
C24 Si8 C22 105.3(4) . . ?
K2 O1 K1 95.24(14) . . ?
P1 O1 K1 121.1(2) . . ?
P1 O1 K2 131.7(2) . . ?
K4 O2 K3 90.42(11) . . ?
K4 O2 K5 87.00(10) . . ?
K5 O2 K3 113.15(13) . . ?
P2 O2 K3 90.53(16) . . ?
P2 O2 K4 162.2(2) . . ?
P2 O2 K5 108.86(18) . . ?
K4 O3 K6 109.62(13) . . ?
K5 O3 K4 87.33(10) . . ?
K5 O3 K6 91.66(11) . . ?
P3 O3 K4 108.72(18) . . ?
P3 O3 K5 162.7(2) . . ?
P3 O3 K6 88.93(16) . . ?
K7 O4 K8 97.13(16) . . ?
P4 O4 K7 130.5(3) . . ?
P4 O4 K8 110.8(2) . . ?
C97 O5 K1 126.7(5) . . ?
C98 O5 K1 116.8(7) . . ?
C98 O5 C97 111.1(9) . . ?
C0A O6 K1 117.6(11) . . ?
C0B O6 K1 108.9(18) . . ?
C99 O6 K1 110.7(6) . . ?
C99 O6 C0A 127.8(15) . . ?
C99 O6 C0B 104.9(16) . . ?
C1A O7A K1 122.3(13) . . ?
C1A O7A C2A 84.8(17) . . ?
C2A O7A K1 139.4(14) . . ?
C1B O7B K1 92(2) . . ?
C1B O7B C2B 147(4) . . ?
C2B O7B K1 90(2) . . ?
K2 N1 K1 86.81(14) . . ?
Si1 N1 K1 106.7(2) . . ?
Si1 N1 K2 108.6(2) . . ?
Si1 N1 Si2 132.9(3) . . ?
Si2 N1 K1 103.7(3) . . ?
Si2 N1 K2 108.1(2) . . ?
K4 N2 K3 88.93(13) . . ?
Si3 N2 K3 107.4(2) . . ?
Si3 N2 K4 105.4(2) . . ?
Si4 N2 K3 109.3(2) . . ?
Si4 N2 K4 106.1(2) . . ?
Si4 N2 Si3 131.3(3) . . ?
K5 N3 K6 91.31(14) . . ?
Si5 N3 K5 107.6(2) . . ?
Si5 N3 K6 107.5(2) . . ?
Si5 N3 Si6 130.3(3) . . ?
Si6 N3 K5 104.7(2) . . ?
Si6 N3 K6 108.5(2) . . ?
K8 N4 K7 89.08(15) . . ?
Si7 N4 K7 106.7(2) . . ?
Si7 N4 K8 109.3(2) . . ?
Si7 N4 Si8 129.6(3) . . ?
Si8 N4 K7 106.3(2) . . ?
Si8 N4 K8 108.3(2) . . ?
O6 C0A H0AA 107.8 . . ?
O6 C0A H0AB 107.8 . . ?
O6 C0A C1A 117.9(18) . . ?
H0AA C0A H0AB 107.2 . . ?
C1A C0A H0AA 107.8 . . ?
C1A C0A H0AB 107.8 . . ?
K1 C0B H0BA 74.8 . . ?
K1 C0B H0BB 159.2 . . ?
O6 C0B K1 48.8(14) . . ?
O6 C0B H0BA 113.0 . . ?
O6 C0B H0BB 113.0 . . ?
O6 C0B C1B 93(2) . . ?
H0BA C0B H0BB 110.4 . . ?
C1B C0B K1 81.3(17) . . ?
C1B C0B H0BA 113.0 . . ?
C1B C0B H0BB 113.0 . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O7A C1A H1AA 110.7 . . ?
O7A C1A H1AB 110.7 . . ?
C0A C1A O7A 105.3(19) . . ?
C0A C1A H1AA 110.7 . . ?
C0A C1A H1AB 110.7 . . ?
H1AA C1A H1AB 108.8 . . ?
O7B C1B H1BA 112.2 . . ?
O7B C1B H1BB 112.2 . . ?
C0B C1B O7B 98(3) . . ?
C0B C1B H1BA 112.2 . . ?
C0B C1B H1BB 112.2 . . ?
H1BA C1B H1BB 109.8 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O7A C2A H2AA 109.5 . . ?
O7A C2A H2AB 109.5 . . ?
O7A C2A H2AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
O7B C2B H2BA 109.5 . . ?
O7B C2B H2BB 109.5 . . ?
O7B C2B H2BC 109.5 . . ?
H2BA C2B H2BB 109.5 . . ?
H2BA C2B H2BC 109.5 . . ?
H2BB C2B H2BC 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
K4 C4 H4A 44.5 . . ?
K4 C4 H4B 150.7 . . ?
K4 C4 H4C 94.6 . . ?
Si3 C4 K4 76.2(2) . . ?
Si3 C4 H4A 109.5 . . ?
Si3 C4 H4B 109.5 . . ?
Si3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C4A H4AA 109.5 . . ?
Si2 C4A H4AB 109.5 . . ?
Si2 C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
Si2 C4B H4BA 109.5 . . ?
Si2 C4B H4BB 109.5 . . ?
Si2 C4B H4BC 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
Si2 C5A H5AA 109.5 . . ?
Si2 C5A H5AB 109.5 . . ?
Si2 C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
Si2 C5B H5BA 109.5 . . ?
Si2 C5B H5BB 109.5 . . ?
Si2 C5B H5BC 109.5 . . ?
H5BA C5B H5BB 109.5 . . ?
H5BA C5B H5BC 109.5 . . ?
H5BB C5B H5BC 109.5 . . ?
Si2 C6A H6AA 109.5 . . ?
Si2 C6A H6AB 109.5 . . ?
Si2 C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
Si2 C6B H6BA 109.5 . . ?
Si2 C6B H6BB 109.5 . . ?
Si2 C6B H6BC 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
Si3 C7 H7A 109.5 . . ?
Si3 C7 H7B 109.5 . . ?
Si3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si3 C9 H9A 109.5 . . ?
Si3 C9 H9B 109.5 . . ?
Si3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si4 C10 H10A 109.5 . . ?
Si4 C10 H10B 109.5 . . ?
Si4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si4 C11 H11A 109.5 . . ?
Si4 C11 H11B 109.5 . . ?
Si4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si4 C12 H12A 109.5 . . ?
Si4 C12 H12B 109.5 . . ?
Si4 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si5 C13 H13A 109.5 . . ?
Si5 C13 H13B 109.5 . . ?
Si5 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si5 C14 H14A 109.5 . . ?
Si5 C14 H14B 109.5 . . ?
Si5 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si5 C15 H15A 109.5 . . ?
Si5 C15 H15B 109.5 . . ?
Si5 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si6 C16 H16A 109.5 . . ?
Si6 C16 H16B 109.5 . . ?
Si6 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si6 C17 H17A 109.5 . . ?
Si6 C17 H17B 109.5 . . ?
Si6 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si6 C18 H18A 109.5 . . ?
Si6 C18 H18B 109.5 . . ?
Si6 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si7 C19 H19A 109.5 . . ?
Si7 C19 H19B 109.5 . . ?
Si7 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si7 C20 H20A 109.5 . . ?
Si7 C20 H20B 109.5 . . ?
Si7 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si7 C21 H21A 109.5 . . ?
Si7 C21 H21B 109.5 . . ?
Si7 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si8 C22 H22A 109.5 . . ?
Si8 C22 H22B 109.5 . . ?
Si8 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si8 C23 H23A 109.5 . . ?
Si8 C23 H23B 109.5 . . ?
Si8 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si8 C24 H24A 109.5 . . ?
Si8 C24 H24B 109.5 . . ?
Si8 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
P1 C25 K1 79.6(2) . . ?
C26 C25 K1 85.7(4) . . ?
C26 C25 P1 124.1(5) . . ?
C26 C25 C30 117.8(6) . . ?
C30 C25 K1 101.0(4) . . ?
C30 C25 P1 117.9(5) . . ?
C25 C26 C31 121.8(6) . . ?
C27 C26 C25 119.7(7) . . ?
C27 C26 C31 118.4(6) . . ?
C26 C27 H27 118.6 . . ?
C28 C27 C26 122.8(7) . . ?
C28 C27 H27 118.6 . . ?
C27 C28 C32 121.8(8) . . ?
C29 C28 C27 116.9(7) . . ?
C29 C28 C32 121.3(8) . . ?
C28 C29 H29 118.3 . . ?
C28 C29 C30 123.4(7) . . ?
C30 C29 H29 118.3 . . ?
C25 C30 C33 122.6(6) . . ?
C29 C30 C25 119.2(6) . . ?
C29 C30 C33 118.2(7) . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
P1 C34 K3 72.73(18) . . ?
C35 C34 K3 82.9(3) . . ?
C35 C34 P1 115.5(5) . . ?
C39 C34 K3 102.6(4) . . ?
C39 C34 P1 125.6(5) . . ?
C39 C34 C35 117.6(6) . . ?
C34 C35 K3 73.0(3) . . ?
C34 C35 C40 122.0(6) . . ?
C36 C35 K3 105.8(4) . . ?
C36 C35 C34 119.7(6) . . ?
C36 C35 C40 118.3(6) . . ?
C40 C35 K3 91.9(4) . . ?
C35 C36 H36 118.7 . . ?
C37 C36 C35 122.5(6) . . ?
C37 C36 H36 118.7 . . ?
C36 C37 C41 121.2(6) . . ?
C38 C37 C36 117.1(6) . . ?
C38 C37 C41 121.7(7) . . ?
C37 C38 H38 118.6 . . ?
C37 C38 C39 122.8(7) . . ?
C39 C38 H38 118.6 . . ?
C34 C39 C42 123.4(6) . . ?
C38 C39 C34 120.2(6) . . ?
C38 C39 C42 116.4(6) . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
P2 C43 K2 98.3(2) . . ?
C44 C43 K2 85.4(3) . . ?
C44 C43 P2 125.6(4) . . ?
C44 C43 C48 117.1(5) . . ?
C48 C43 K2 74.9(3) . . ?
C48 C43 P2 116.1(5) . . ?
C43 C44 K2 71.3(3) . . ?
C43 C44 C45 121.2(5) . . ?
C43 C44 C49 123.7(5) . . ?
C45 C44 K2 83.2(3) . . ?
C45 C44 C49 115.1(5) . . ?
C49 C44 K2 119.4(3) . . ?
C44 C45 H45 119.0 . . ?
C46 C45 C44 122.1(6) . . ?
C46 C45 H45 119.0 . . ?
C45 C46 C47 116.9(6) . . ?
C45 C46 C50 121.1(6) . . ?
C47 C46 C50 122.1(6) . . ?
K2 C47 H47 113.2 . . ?
C46 C47 K2 86.2(4) . . ?
C46 C47 H47 118.6 . . ?
C46 C47 C48 122.8(5) . . ?
C48 C47 K2 71.9(3) . . ?
C48 C47 H47 118.6 . . ?
C43 C48 K2 80.3(3) . . ?
C43 C48 C51 122.1(5) . . ?
C47 C48 K2 84.1(3) . . ?
C47 C48 C43 119.9(6) . . ?
C47 C48 C51 118.0(5) . . ?
C51 C48 K2 105.6(4) . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C46 C50 H50A 109.5 . . ?
C46 C50 H50B 109.5 . . ?
C46 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
P2 C52 K5 89.13(18) . . ?
C53 C52 K5 94.1(3) . . ?
C53 C52 P2 118.6(4) . . ?
C53 C52 C57 118.4(5) . . ?
C57 C52 K5 77.7(3) . . ?
C57 C52 P2 122.2(4) . . ?
C52 C53 K5 62.0(3) . . ?
C52 C53 C58 123.2(5) . . ?
C54 C53 K5 95.2(3) . . ?
C54 C53 C52 120.1(5) . . ?
C54 C53 C58 116.7(5) . . ?
C58 C53 K5 114.6(3) . . ?
C53 C54 H54 118.9 . . ?
C55 C54 C53 122.1(5) . . ?
C55 C54 H54 118.9 . . ?
C54 C55 C56 117.7(5) . . ?
C54 C55 C59 121.3(5) . . ?
C56 C55 C59 121.0(5) . . ?
K5 C56 H56 113.4 . . ?
C55 C56 K5 95.6(3) . . ?
C55 C56 H56 118.8 . . ?
C55 C56 C57 122.3(5) . . ?
C57 C56 K5 61.3(3) . . ?
C57 C56 H56 118.8 . . ?
C52 C57 K5 75.8(3) . . ?
C52 C57 C60 122.4(5) . . ?
C56 C57 K5 95.4(3) . . ?
C56 C57 C52 119.4(5) . . ?
C56 C57 C60 118.2(5) . . ?
C60 C57 K5 99.5(3) . . ?
C53 C58 H58A 109.5 . . ?
C53 C58 H58B 109.5 . . ?
C53 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C55 C59 H59A 109.5 . . ?
C55 C59 H59B 109.5 . . ?
C55 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
P3 C61 K4 88.83(19) . . ?
C62 C61 K4 78.6(3) . . ?
C62 C61 P3 121.7(4) . . ?
C66 C61 K4 96.7(3) . . ?
C66 C61 P3 119.1(4) . . ?
C66 C61 C62 118.7(5) . . ?
C61 C62 K4 75.1(3) . . ?
C61 C62 C67 122.5(5) . . ?
C63 C62 K4 99.2(4) . . ?
C63 C62 C61 119.1(6) . . ?
C63 C62 C67 118.4(5) . . ?
C67 C62 K4 95.3(4) . . ?
C62 C63 H63 118.6 . . ?
C64 C63 C62 122.7(6) . . ?
C64 C63 H63 118.6 . . ?
C63 C64 C65 117.7(6) . . ?
C63 C64 C68 121.6(7) . . ?
C65 C64 C68 120.8(8) . . ?
C64 C65 H65 118.8 . . ?
C64 C65 C66 122.4(7) . . ?
C66 C65 H65 118.8 . . ?
C61 C66 K4 60.1(3) . . ?
C61 C66 C65 119.4(6) . . ?
C61 C66 C69 123.9(5) . . ?
C65 C66 K4 97.6(4) . . ?
C65 C66 C69 116.7(6) . . ?
C69 C66 K4 112.9(4) . . ?
C62 C67 H67A 109.5 . . ?
C62 C67 H67B 109.5 . . ?
C62 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C64 C68 H68A 109.5 . . ?
C64 C68 H68B 109.5 . . ?
C64 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C66 C69 H69A 109.5 . . ?
C66 C69 H69B 109.5 . . ?
C66 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
P3 C70 K7 95.3(2) . . ?
C71 C70 K7 91.3(4) . . ?
C71 C70 P3 126.0(4) . . ?
C71 C70 C75 117.2(5) . . ?
C75 C70 K7 71.7(3) . . ?
C75 C70 P3 115.7(5) . . ?
C70 C71 C76 123.8(5) . . ?
C72 C71 C70 119.9(5) . . ?
C72 C71 C76 116.3(6) . . ?
C71 C72 H72 118.3 . . ?
C73 C72 C71 123.4(7) . . ?
C73 C72 H72 118.3 . . ?
C72 C73 C74 117.2(6) . . ?
C72 C73 C77 121.9(7) . . ?
C74 C73 C77 120.9(6) . . ?
K7 C74 H74 108.3 . . ?
C73 C74 K7 93.0(4) . . ?
C73 C74 H74 119.1 . . ?
C73 C74 C75 121.8(6) . . ?
C75 C74 K7 69.0(3) . . ?
C75 C74 H74 119.1 . . ?
C70 C75 K7 83.4(3) . . ?
C70 C75 C78 122.3(5) . . ?
C74 C75 K7 86.9(4) . . ?
C74 C75 C70 120.5(6) . . ?
C74 C75 C78 117.1(5) . . ?
C78 C75 K7 101.8(4) . . ?
C71 C76 H76A 109.5 . . ?
C71 C76 H76B 109.5 . . ?
C71 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C73 C77 H77A 109.5 . . ?
C73 C77 H77B 109.5 . . ?
C73 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C75 C78 H78A 109.5 . . ?
C75 C78 H78B 109.5 . . ?
C75 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
P4 C79A K6 68.6(6) . . ?
C80A C79A K6 82.9(12) . . ?
C80A C79A P4 114.0(12) . . ?
C84A C79A K6 102.6(14) . . ?
C84A C79A P4 123.0(13) . . ?
C84A C79A C80A 120.6(13) . . ?
P4 C79B K6 68.6(4) . . ?
C80B C79B K6 82.2(8) . . ?
C80B C79B P4 113.3(9) . . ?
C84B C79B K6 106.9(10) . . ?
C84B C79B P4 127.5(10) . . ?
C84B C79B C80B 117.7(10) . . ?
C79A C80A K6 73.5(12) . . ?
C79A C80A C85A 122.0(14) . . ?
C81A C80A K6 106.9(13) . . ?
C81A C80A C79A 116.1(16) . . ?
C81A C80A C85A 121.8(15) . . ?
C85A C80A K6 91.5(13) . . ?
C79B C80B K6 74.1(8) . . ?
C79B C80B C85B 122.6(11) . . ?
C81B C80B K6 107.8(10) . . ?
C81B C80B C79B 119.3(13) . . ?
C81B C80B C85B 118.1(12) . . ?
C85B C80B K6 88.3(8) . . ?
C80A C81A H81A 118.6 . . ?
C82A C81A C80A 122.9(16) . . ?
C82A C81A H81A 118.6 . . ?
C80B C81B H81B 119.0 . . ?
C82B C81B C80B 121.9(13) . . ?
C82B C81B H81B 119.0 . . ?
C81A C82A C83A 121.2(14) . . ?
C81A C82A C86A 120.9(18) . . ?
C83A C82A C86A 117.9(18) . . ?
C81B C82B C83B 119.6(11) . . ?
C81B C82B C86B 121.8(14) . . ?
C83B C82B C86B 118.5(13) . . ?
C82A C83A H83A 120.2 . . ?
C82A C83A C84A 119.6(16) . . ?
C84A C83A H83A 120.2 . . ?
C82B C83B H83B 119.6 . . ?
C82B C83B C84B 120.8(13) . . ?
C84B C83B H83B 119.6 . . ?
C79A C84A C87A 123.4(14) . . ?
C83A C84A C79A 119.3(15) . . ?
C83A C84A C87A 116.6(15) . . ?
C79B C84B C87B 123.8(11) . . ?
C83B C84B C79B 120.0(12) . . ?
C83B C84B C87B 115.6(12) . . ?
C80A C85A H85A 109.5 . . ?
C80A C85A H85B 109.5 . . ?
C80A C85A H85C 109.5 . . ?
H85A C85A H85B 109.5 . . ?
H85A C85A H85C 109.5 . . ?
H85B C85A H85C 109.5 . . ?
C80B C85B H85D 109.5 . . ?
C80B C85B H85E 109.5 . . ?
C80B C85B H85F 109.5 . . ?
H85D C85B H85E 109.5 . . ?
H85D C85B H85F 109.5 . . ?
H85E C85B H85F 109.5 . . ?
C82A C86A H86A 109.5 . . ?
C82A C86A H86B 109.5 . . ?
C82A C86A H86C 109.5 . . ?
H86A C86A H86B 109.5 . . ?
H86A C86A H86C 109.5 . . ?
H86B C86A H86C 109.5 . . ?
C82B C86B H86D 109.5 . . ?
C82B C86B H86E 109.5 . . ?
C82B C86B H86F 109.5 . . ?
H86D C86B H86E 109.5 . . ?
H86D C86B H86F 109.5 . . ?
H86E C86B H86F 109.5 . . ?
C84A C87A H87A 109.5 . . ?
C84A C87A H87B 109.5 . . ?
C84A C87A H87C 109.5 . . ?
H87A C87A H87B 109.5 . . ?
H87A C87A H87C 109.5 . . ?
H87B C87A H87C 109.5 . . ?
C84B C87B H87D 109.5 . . ?
C84B C87B H87E 109.5 . . ?
C84B C87B H87F 109.5 . . ?
H87D C87B H87E 109.5 . . ?
H87D C87B H87F 109.5 . . ?
H87E C87B H87F 109.5 . . ?
P4 C88 K8 85.7(2) . . ?
C89 C88 K8 84.1(4) . . ?
C89 C88 P4 123.9(5) . . ?
C93 C88 K8 92.6(4) . . ?
C93 C88 P4 117.2(4) . . ?
C93 C88 C89 118.3(6) . . ?
C88 C89 K8 70.0(3) . . ?
C88 C89 C94 123.0(6) . . ?
C90 C89 K8 102.8(4) . . ?
C90 C89 C88 119.5(6) . . ?
C90 C89 C94 117.5(5) . . ?
C94 C89 K8 96.4(4) . . ?
C89 C90 H90 119.0 . . ?
C91 C90 C89 122.0(5) . . ?
C91 C90 H90 119.0 . . ?
C90 C91 C92 117.7(6) . . ?
C90 C91 C95 121.4(5) . . ?
C92 C91 C95 120.9(6) . . ?
C91 C92 H92 118.9 . . ?
C93 C92 C91 122.1(6) . . ?
C93 C92 H92 118.9 . . ?
C88 C93 K8 63.2(3) . . ?
C88 C93 C96 122.6(6) . . ?
C92 C93 K8 101.6(4) . . ?
C92 C93 C88 120.3(5) . . ?
C92 C93 C96 117.0(6) . . ?
C96 C93 K8 105.5(4) . . ?
C89 C94 H94A 109.5 . . ?
C89 C94 H94B 109.5 . . ?
C89 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C91 C95 H95A 109.5 . . ?
C91 C95 H95B 109.5 . . ?
C91 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C93 C96 H96A 109.5 . . ?
C93 C96 H96B 109.5 . . ?
C93 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
O5 C97 H97A 109.5 . . ?
O5 C97 H97B 109.5 . . ?
O5 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
O5 C98 H98A 109.4 . . ?
O5 C98 H98B 109.4 . . ?
H98A C98 H98B 108.0 . . ?
C99 C98 O5 111.1(11) . . ?
C99 C98 H98A 109.4 . . ?
C99 C98 H98B 109.4 . . ?
K1 C99 H99A 89.0 . . ?
K1 C99 H99B 154.4 . . ?
O6 C99 K1 48.1(5) . . ?
O6 C99 H99A 107.0 . . ?
O6 C99 H99B 107.0 . . ?
C98 C99 K1 86.8(7) . . ?
C98 C99 O6 121.5(13) . . ?
C98 C99 H99A 107.0 . . ?
C98 C99 H99B 107.0 . . ?
H99A C99 H99B 106.7 . . ?
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
K1 P1 3.679(2) . ?
K1 O1 2.638(4) . ?
K1 O5 2.853(7) . ?
K1 O6 2.796(7) . ?
K1 O7A 2.789(19) . ?
K1 O7B 3.22(3) . ?
K1 N1 2.903(6) . ?
K1 C0B 3.51(4) . ?
K1 C25 3.527(6) . ?
K1 C99 3.515(13) . ?
K2 P1 3.816(2) . ?
K2 O1 2.612(5) . ?
K2 N1 2.739(5) . ?
K2 C43 3.340(5) . ?
K2 C44 3.515(5) . ?
K2 C47 3.423(6) . ?
K2 C48 3.271(6) . ?
K3 P1 3.295(2) . ?
K3 P2 3.2538(19) . ?
K3 O2 2.837(4) . ?
K3 N2 2.782(5) . ?
K3 C34 3.322(6) . ?
K3 C35 3.447(6) . ?
K4 P3 3.5655(18) . ?
K4 Si3 3.592(2) . ?
K4 Si4 3.598(2) . ?
K4 O2 2.633(4) . ?
K4 O3 2.741(4) . ?
K4 N2 2.764(5) . ?
K4 C4 3.539(6) . ?
K4 C61 3.077(5) . ?
K4 C62 3.122(6) . ?
K4 C66 3.525(6) . ?
K5 P2 3.5792(18) . ?
K5 O2 2.751(4) . ?
K5 O3 2.627(4) . ?
K5 N3 2.730(4) . ?
K5 C52 3.075(5) . ?
K5 C53 3.474(5) . ?
K5 C56 3.518(5) . ?
K5 C57 3.099(5) . ?
K6 P3 3.2046(19) . ?
K6 P4 3.240(2) . ?
K6 Si5 3.607(2) . ?
K6 Si6 3.637(2) . ?
K6 O3 2.826(4) . ?
K6 N3 2.742(5) . ?
K6 C79A 3.42(2) . ?
K6 C79B 3.411(14) . ?
K6 C80A 3.53(2) . ?
K6 C80B 3.514(14) . ?
K7 P4 3.747(2) . ?
K7 O4 2.570(5) . ?
K7 N4 2.811(5) . ?
K7 C70 3.344(5) . ?
K7 C74 3.419(6) . ?
K7 C75 3.197(6) . ?
K8 P4 3.444(2) . ?
K8 O4 2.592(4) . ?
K8 N4 2.705(5) . ?
K8 C22 3.259(7) 3_667 ?
K8 C88 3.033(6) . ?
K8 C89 3.210(6) . ?
K8 C93 3.396(6) . ?
P1 O1 1.541(4) . ?
P1 C25 1.864(6) . ?
P1 C34 1.877(7) . ?
P2 O2 1.567(3) . ?
P2 C43 1.867(6) . ?
P2 C52 1.879(6) . ?
P3 O3 1.564(4) . ?
P3 C61 1.865(6) . ?
P3 C70 1.867(6) . ?
P4 O4 1.528(5) . ?
P4 C79A 1.869(13) . ?
P4 C79B 1.880(10) . ?
P4 C88 1.873(6) . ?
Si1 N1 1.663(6) . ?
Si1 C1 1.879(7) . ?
Si1 C2 1.866(8) . ?
Si1 C3 1.881(8) . ?
Si2 N1 1.667(5) . ?
Si2 C4A 1.838(10) . ?
Si2 C4B 1.825(16) . ?
Si2 C5A 1.909(11) . ?
Si2 C5B 1.850(15) . ?
Si2 C6A 1.889(11) . ?
Si2 C6B 1.927(17) . ?
Si3 N2 1.674(5) . ?
Si3 C4 1.894(6) . ?
Si3 C7 1.886(6) . ?
Si3 C9 1.878(6) . ?
Si4 N2 1.661(5) . ?
Si4 C10 1.884(6) . ?
Si4 C11 1.874(7) . ?
Si4 C12 1.886(7) . ?
Si5 N3 1.661(5) . ?
Si5 C13 1.895(6) . ?
Si5 C14 1.870(6) . ?
Si5 C15 1.867(6) . ?
Si6 N3 1.675(5) . ?
Si6 C16 1.885(6) . ?
Si6 C17 1.888(6) . ?
Si6 C18 1.888(6) . ?
Si7 N4 1.667(5) . ?
Si7 C19 1.870(7) . ?
Si7 C20 1.888(8) . ?
Si7 C21 1.862(8) . ?
Si8 N4 1.668(5) . ?
Si8 C22 1.880(7) . ?
Si8 C23 1.869(7) . ?
Si8 C24 1.877(7) . ?
O5 C97 1.424(12) . ?
O5 C98 1.391(10) . ?
O6 C0A 1.420(18) . ?
O6 C0B 1.41(2) . ?
O6 C99 1.360(16) . ?
O7A C1A 1.50(2) . ?
O7A C2A 1.507(18) . ?
O7B C1B 1.51(2) . ?
O7B C2B 1.52(2) . ?
C0A H0AA 0.9900 . ?
C0A H0AB 0.9900 . ?
C0A C1A 1.49(2) . ?
C0B H0BA 0.9900 . ?
C0B H0BB 0.9900 . ?
C0B C1B 1.49(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C2B H2BA 0.9800 . ?
C2B H2BB 0.9800 . ?
C2B H2BC 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C4B H4BA 0.9800 . ?
C4B H4BB 0.9800 . ?
C4B H4BC 0.9800 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C5B H5BA 0.9800 . ?
C5B H5BB 0.9800 . ?
C5B H5BC 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C6B H6BA 0.9800 . ?
C6B H6BB 0.9800 . ?
C6B H6BC 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 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 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 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.407(8) . ?
C25 C30 1.414(9) . ?
C26 C27 1.387(9) . ?
C26 C31 1.509(10) . ?
C27 H27 0.9500 . ?
C27 C28 1.377(11) . ?
C28 C29 1.366(10) . ?
C28 C32 1.523(10) . ?
C29 H29 0.9500 . ?
C29 C30 1.389(9) . ?
C30 C33 1.505(9) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
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 C35 1.417(8) . ?
C34 C39 1.406(9) . ?
C35 C36 1.401(9) . ?
C35 C40 1.499(9) . ?
C36 H36 0.9500 . ?
C36 C37 1.389(9) . ?
C37 C38 1.372(9) . ?
C37 C41 1.512(9) . ?
C38 H38 0.9500 . ?
C38 C39 1.397(9) . ?
C39 C42 1.507(8) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.398(8) . ?
C43 C48 1.419(7) . ?
C44 C45 1.399(7) . ?
C44 C49 1.526(7) . ?
C45 H45 0.9500 . ?
C45 C46 1.385(8) . ?
C46 C47 1.385(9) . ?
C46 C50 1.501(8) . ?
C47 H47 0.9500 . ?
C47 C48 1.398(8) . ?
C48 C51 1.514(8) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.410(8) . ?
C52 C57 1.414(7) . ?
C53 C54 1.392(8) . ?
C53 C58 1.507(8) . ?
C54 H54 0.9500 . ?
C54 C55 1.387(8) . ?
C55 C56 1.388(7) . ?
C55 C59 1.505(8) . ?
C56 H56 0.9500 . ?
C56 C57 1.400(7) . ?
C57 C60 1.514(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 C62 1.412(7) . ?
C61 C66 1.397(8) . ?
C62 C63 1.406(8) . ?
C62 C67 1.499(8) . ?
C63 H63 0.9500 . ?
C63 C64 1.368(10) . ?
C64 C65 1.376(10) . ?
C64 C68 1.508(10) . ?
C65 H65 0.9500 . ?
C65 C66 1.408(8) . ?
C66 C69 1.504(8) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.406(8) . ?
C70 C75 1.413(7) . ?
C71 C72 1.392(8) . ?
C71 C76 1.511(8) . ?
C72 H72 0.9500 . ?
C72 C73 1.368(9) . ?
C73 C74 1.383(9) . ?
C73 C77 1.507(9) . ?
C74 H74 0.9500 . ?
C74 C75 1.398(8) . ?
C75 C78 1.514(9) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79A C80A 1.427(17) . ?
C79A C84A 1.423(16) . ?
C79B C80B 1.427(14) . ?
C79B C84B 1.418(14) . ?
C80A C81A 1.422(15) . ?
C80A C85A 1.502(18) . ?
C80B C81B 1.425(14) . ?
C80B C85B 1.500(16) . ?
C81A H81A 0.9500 . ?
C81A C82A 1.34(2) . ?
C81B H81B 0.9500 . ?
C81B C82B 1.341(17) . ?
C82A C83A 1.39(2) . ?
C82A C86A 1.538(16) . ?
C82B C83B 1.399(17) . ?
C82B C86B 1.536(13) . ?
C83A H83A 0.9500 . ?
C83A C84A 1.399(15) . ?
C83B H83B 0.9500 . ?
C83B C84B 1.404(13) . ?
C84A C87A 1.512(18) . ?
C84B C87B 1.521(16) . ?
C85A H85A 0.9800 . ?
C85A H85B 0.9800 . ?
C85A H85C 0.9800 . ?
C85B H85D 0.9800 . ?
C85B H85E 0.9800 . ?
C85B H85F 0.9800 . ?
C86A H86A 0.9800 . ?
C86A H86B 0.9800 . ?
C86A H86C 0.9800 . ?
C86B H86D 0.9800 . ?
C86B H86E 0.9800 . ?
C86B H86F 0.9800 . ?
C87A H87A 0.9800 . ?
C87A H87B 0.9800 . ?
C87A H87C 0.9800 . ?
C87B H87D 0.9800 . ?
C87B H87E 0.9800 . ?
C87B H87F 0.9800 . ?
C88 C89 1.412(8) . ?
C88 C93 1.395(9) . ?
C89 C90 1.394(8) . ?
C89 C94 1.504(9) . ?
C90 H90 0.9500 . ?
C90 C91 1.380(9) . ?
C91 C92 1.385(8) . ?
C91 C95 1.514(9) . ?
C92 H92 0.9500 . ?
C92 C93 1.379(8) . ?
C93 C96 1.518(8) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C98 C99 1.353(16) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
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
K1 P1 O1 K2 -132.9(5) . . . . ?
K1 P1 C25 C26 -77.5(5) . . . . ?
K1 P1 C25 C30 97.1(5) . . . . ?
K1 P1 C34 K3 -142.99(16) . . . . ?
K1 P1 C34 C35 143.9(4) . . . . ?
K1 P1 C34 C39 -49.7(6) . . . . ?
K1 Si1 N1 K2 92.3(2) . . . . ?
K1 Si1 N1 Si2 -128.1(6) . . . . ?
K1 Si2 N1 K2 -91.1(2) . . . . ?
K1 Si2 N1 Si1 129.2(5) . . . . ?
K1 O5 C98 C99 -27.0(15) . . . . ?
K1 O6 C0A C1A -40(3) . . . . ?
K1 O6 C0B C1B 75(2) . . . . ?
K1 O6 C99 C98 -50.3(17) . . . . ?
K1 O7A C1A C0A -35(3) . . . . ?
K1 O7B C1B C0B 68(2) . . . . ?
K1 C0B C1B O7B -59(2) . . . . ?
K1 C25 C26 C27 103.0(6) . . . . ?
K1 C25 C26 C31 -77.5(6) . . . . ?
K1 C25 C30 C29 -94.4(6) . . . . ?
K1 C25 C30 C33 88.0(7) . . . . ?
K2 P1 O1 K1 132.9(5) . . . . ?
K2 P1 C25 K1 -1.0(3) . . . . ?
K2 P1 C25 C26 -78.5(6) . . . . ?
K2 P1 C25 C30 96.1(5) . . . . ?
K2 P1 C34 K3 -72.85(10) . . . . ?
K2 P1 C34 C35 -145.9(4) . . . . ?
K2 P1 C34 C39 20.5(6) . . . . ?
K2 Si1 N1 K1 -92.3(2) . . . . ?
K2 Si1 N1 Si2 139.6(6) . . . . ?
K2 Si2 N1 K1 91.1(2) . . . . ?
K2 Si2 N1 Si1 -139.7(6) . . . . ?
K2 C43 C44 C45 69.4(5) . . . . ?
K2 C43 C44 C49 -113.4(5) . . . . ?
K2 C43 C48 C47 -77.4(5) . . . . ?
K2 C43 C48 C51 102.4(5) . . . . ?
K2 C44 C45 C46 64.7(5) . . . . ?
K2 C47 C48 C43 75.3(5) . . . . ?
K2 C47 C48 C51 -104.6(5) . . . . ?
K3 P1 O1 K1 147.29(18) . . . . ?
K3 P1 O1 K2 14.4(4) . . . . ?
K3 P1 C25 K1 -150.3(3) . . . . ?
K3 P1 C25 C26 132.2(5) . . . . ?
K3 P1 C25 C30 -53.3(7) . . . . ?
K3 P1 C34 C35 -73.1(4) . . . . ?
K3 P1 C34 C39 93.3(5) . . . . ?
K3 P2 O2 K4 93.0(7) . . . . ?
K3 P2 O2 K5 -114.74(17) . . . . ?
K3 P2 C43 K2 37.9(2) . . . . ?
K3 P2 C43 C44 -52.3(5) . . . . ?
K3 P2 C43 C48 115.1(4) . . . . ?
K3 P2 C52 K5 44.8(3) . . . . ?
K3 P2 C52 C53 -49.4(5) . . . . ?
K3 P2 C52 C57 119.7(4) . . . . ?
K3 Si3 N2 K4 -93.8(2) . . . . ?
K3 Si3 N2 Si4 137.5(5) . . . . ?
K3 Si3 C4 K4 24.6(2) . . . . ?
K3 Si4 N2 K4 94.6(2) . . . . ?
K3 Si4 N2 Si3 -136.9(5) . . . . ?
K3 C34 C35 C36 98.8(5) . . . . ?
K3 C34 C35 C40 -81.3(6) . . . . ?
K3 C34 C39 C38 -88.7(6) . . . . ?
K3 C34 C39 C42 92.6(6) . . . . ?
K3 C35 C36 C37 81.0(6) . . . . ?
K4 P3 O3 K5 -157.5(8) . . . . ?
K4 P3 O3 K6 110.38(17) . . . . ?
K4 P3 C61 C62 75.8(4) . . . . ?
K4 P3 C61 C66 -97.0(5) . . . . ?
K4 P3 C70 K7 158.11(10) . . . . ?
K4 P3 C70 C71 62.7(6) . . . . ?
K4 P3 C70 C75 -129.6(4) . . . . ?
K4 Si3 N2 K3 93.8(2) . . . . ?
K4 Si3 N2 Si4 -128.8(4) . . . . ?
K4 Si4 N2 K3 -94.6(2) . . . . ?
K4 Si4 N2 Si3 128.5(5) . . . . ?
K4 C61 C62 C63 -92.3(5) . . . . ?
K4 C61 C62 C67 86.7(5) . . . . ?
K4 C61 C66 C65 81.4(6) . . . . ?
K4 C61 C66 C69 -99.0(6) . . . . ?
K4 C62 C63 C64 -78.4(6) . . . . ?
K5 P2 O2 K3 114.74(17) . . . . ?
K5 P2 O2 K4 -152.2(8) . . . . ?
K5 P2 C43 K2 155.91(10) . . . . ?
K5 P2 C43 C44 65.7(5) . . . . ?
K5 P2 C43 C48 -126.9(4) . . . . ?
K5 P2 C52 C53 -94.2(4) . . . . ?
K5 P2 C52 C57 74.8(4) . . . . ?
K5 Si5 N3 K6 -97.2(2) . . . . ?
K5 Si5 N3 Si6 128.2(4) . . . . ?
K5 Si6 N3 K6 96.5(2) . . . . ?
K5 Si6 N3 Si5 -129.2(4) . . . . ?
K5 C52 C53 C54 79.1(5) . . . . ?
K5 C52 C53 C58 -102.4(5) . . . . ?
K5 C52 C57 C56 -88.2(4) . . . . ?
K5 C52 C57 C60 92.4(5) . . . . ?
K5 C53 C54 C55 60.0(5) . . . . ?
K5 C56 C57 C52 76.8(4) . . . . ?
K5 C56 C57 C60 -103.8(4) . . . . ?
K6 P3 O3 K4 -110.38(17) . . . . ?
K6 P3 O3 K5 92.2(7) . . . . ?
K6 P3 C61 K4 47.7(2) . . . . ?
K6 P3 C61 C62 123.5(4) . . . . ?
K6 P3 C61 C66 -49.3(5) . . . . ?
K6 P3 C70 K7 36.7(2) . . . . ?
K6 P3 C70 C71 -58.7(6) . . . . ?
K6 P3 C70 C75 109.0(4) . . . . ?
K6 P4 O4 K7 25.2(4) . . . . ?
K6 P4 O4 K8 145.04(14) . . . . ?
K6 P4 C79A C80A -71.3(16) . . . . ?
K6 P4 C79A C84A 91.4(19) . . . . ?
K6 P4 C79B C80B -70.8(10) . . . . ?
K6 P4 C79B C84B 95.3(14) . . . . ?
K6 P4 C88 K8 -140.8(2) . . . . ?
K6 P4 C88 C89 139.3(4) . . . . ?
K6 P4 C88 C93 -50.0(6) . . . . ?
K6 Si5 N3 K5 97.2(2) . . . . ?
K6 Si5 N3 Si6 -134.6(4) . . . . ?
K6 Si6 N3 K5 -96.5(2) . . . . ?
K6 Si6 N3 Si5 134.3(4) . . . . ?
K6 C79A C80A C81A 101.1(17) . . . . ?
K6 C79A C80A C85A -81(2) . . . . ?
K6 C79A C84A C83A -85(2) . . . . ?
K6 C79A C84A C87A 85(3) . . . . ?
K6 C79B C80B C81B 101.8(13) . . . . ?
K6 C79B C80B C85B -77.3(12) . . . . ?
K6 C79B C84B C83B -93.5(17) . . . . ?
K6 C79B C84B C87B 96(2) . . . . ?
K6 C80A C81A C82A 76(2) . . . . ?
K6 C80B C81B C82B 87.1(15) . . . . ?
K7 P4 O4 K8 119.9(4) . . . . ?
K7 P4 C79A K6 -72.0(5) . . . . ?
K7 P4 C79A C80A -143.3(14) . . . . ?
K7 P4 C79A C84A 19(2) . . . . ?
K7 P4 C79B K6 -75.4(3) . . . . ?
K7 P4 C79B C80B -146.2(10) . . . . ?
K7 P4 C79B C84B 19.9(15) . . . . ?
K7 P4 C88 K8 -6.8(3) . . . . ?
K7 P4 C88 C89 -86.7(5) . . . . ?
K7 P4 C88 C93 83.9(5) . . . . ?
K7 Si7 N4 K8 -95.0(2) . . . . ?
K7 Si7 N4 Si8 128.8(5) . . . . ?
K7 Si8 N4 K8 94.5(2) . . . . ?
K7 Si8 N4 Si7 -129.0(5) . . . . ?
K7 C70 C71 C72 70.7(6) . . . . ?
K7 C70 C71 C76 -112.0(6) . . . . ?
K7 C70 C75 C74 -82.4(5) . . . . ?
K7 C70 C75 C78 99.8(6) . . . . ?
K7 C74 C75 C70 80.5(5) . . . . ?
K7 C74 C75 C78 -101.6(5) . . . . ?
K8 P4 O4 K7 -119.9(4) . . . . ?
K8 P4 C79A K6 -157.4(7) . . . . ?
K8 P4 C79A C80A 131.3(14) . . . . ?
K8 P4 C79A C84A -66(2) . . . . ?
K8 P4 C79B K6 -151.2(4) . . . . ?
K8 P4 C79B C80B 138.0(9) . . . . ?
K8 P4 C79B C84B -55.9(16) . . . . ?
K8 P4 C88 C89 -79.9(5) . . . . ?
K8 P4 C88 C93 90.7(5) . . . . ?
K8 Si7 N4 K7 95.0(2) . . . . ?
K8 Si7 N4 Si8 -136.1(5) . . . . ?
K8 Si8 N4 K7 -94.5(2) . . . . ?
K8 Si8 N4 Si7 136.5(5) . . . . ?
K8 C88 C89 C90 93.7(5) . . . . ?
K8 C88 C89 C94 -84.6(6) . . . . ?
K8 C88 C93 C92 -88.0(6) . . . . ?
K8 C88 C93 C96 91.8(6) . . . . ?
K8 C89 C90 C91 72.3(6) . . . . ?
P1 C25 C26 C27 177.4(5) . . . . ?
P1 C25 C26 C31 -3.1(9) . . . . ?
P1 C25 C30 C29 -178.3(5) . . . . ?
P1 C25 C30 C33 4.1(9) . . . . ?
P1 C34 C35 K3 67.0(3) . . . . ?
P1 C34 C35 C36 165.8(5) . . . . ?
P1 C34 C35 C40 -14.3(8) . . . . ?
P1 C34 C39 C38 -166.3(5) . . . . ?
P1 C34 C39 C42 15.0(9) . . . . ?
P2 C43 C44 K2 96.9(4) . . . . ?
P2 C43 C44 C45 166.3(4) . . . . ?
P2 C43 C44 C49 -16.5(8) . . . . ?
P2 C43 C48 K2 -91.9(3) . . . . ?
P2 C43 C48 C47 -169.3(4) . . . . ?
P2 C43 C48 C51 10.5(7) . . . . ?
P2 C52 C53 K5 91.3(3) . . . . ?
P2 C52 C53 C54 170.3(4) . . . . ?
P2 C52 C53 C58 -11.1(7) . . . . ?
P2 C52 C57 K5 -81.1(3) . . . . ?
P2 C52 C57 C56 -169.3(4) . . . . ?
P2 C52 C57 C60 11.3(7) . . . . ?
P3 C61 C62 K4 -81.4(4) . . . . ?
P3 C61 C62 C63 -173.7(4) . . . . ?
P3 C61 C62 C67 5.3(8) . . . . ?
P3 C61 C66 K4 92.4(4) . . . . ?
P3 C61 C66 C65 173.8(5) . . . . ?
P3 C61 C66 C69 -6.6(8) . . . . ?
P3 C70 C71 C72 168.2(5) . . . . ?
P3 C70 C71 C76 -14.5(9) . . . . ?
P3 C70 C75 K7 -87.1(3) . . . . ?
P3 C70 C75 C74 -169.5(5) . . . . ?
P3 C70 C75 C78 12.7(8) . . . . ?
P4 C79A C80A K6 62.7(12) . . . . ?
P4 C79A C80A C81A 163.8(16) . . . . ?
P4 C79A C80A C85A -19(3) . . . . ?
P4 C79A C84A C83A -157(2) . . . . ?
P4 C79A C84A C87A 12(3) . . . . ?
P4 C79B C80B K6 62.6(7) . . . . ?
P4 C79B C80B C81B 164.4(12) . . . . ?
P4 C79B C80B C85B -14.7(18) . . . . ?
P4 C79B C84B C83B -169.1(15) . . . . ?
P4 C79B C84B C87B 20(3) . . . . ?
P4 C88 C89 K8 80.8(4) . . . . ?
P4 C88 C89 C90 174.5(5) . . . . ?
P4 C88 C89 C94 -3.8(9) . . . . ?
P4 C88 C93 K8 -86.5(4) . . . . ?
P4 C88 C93 C92 -174.5(5) . . . . ?
P4 C88 C93 C96 5.2(8) . . . . ?
O1 P1 C25 K1 15.1(2) . . . . ?
O1 P1 C25 C26 -62.4(6) . . . . ?
O1 P1 C25 C30 112.2(5) . . . . ?
O1 P1 C34 K3 -105.6(2) . . . . ?
O1 P1 C34 C35 -178.7(4) . . . . ?
O1 P1 C34 C39 -12.3(6) . . . . ?
O2 P2 C43 K2 105.9(2) . . . . ?
O2 P2 C43 C44 15.7(5) . . . . ?
O2 P2 C43 C48 -176.9(4) . . . . ?
O2 P2 C52 K5 -16.6(2) . . . . ?
O2 P2 C52 C53 -110.8(4) . . . . ?
O2 P2 C52 C57 58.2(5) . . . . ?
O3 P3 C61 K4 -16.6(2) . . . . ?
O3 P3 C61 C62 59.3(5) . . . . ?
O3 P3 C61 C66 -113.6(4) . . . . ?
O3 P3 C70 K7 107.32(19) . . . . ?
O3 P3 C70 C71 11.9(6) . . . . ?
O3 P3 C70 C75 179.6(4) . . . . ?
O4 P4 C79A K6 -107.1(4) . . . . ?
O4 P4 C79A C80A -178.4(14) . . . . ?
O4 P4 C79A C84A -16(2) . . . . ?
O4 P4 C79B K6 -107.9(2) . . . . ?
O4 P4 C79B C80B -178.7(10) . . . . ?
O4 P4 C79B C84B -12.6(15) . . . . ?
O4 P4 C88 K8 17.0(3) . . . . ?
O4 P4 C88 C89 -62.9(6) . . . . ?
O4 P4 C88 C93 107.8(5) . . . . ?
O5 C98 C99 K1 19.3(10) . . . . ?
O5 C98 C99 O6 54.2(19) . . . . ?
O6 C0A C1A O7A 47(4) . . . . ?
O6 C0B C1B O7B -107(3) . . . . ?
N2 Si3 C4 K4 -26.8(2) . . . . ?
C0A O6 C99 K1 -157(2) . . . . ?
C0A O6 C99 C98 153.0(17) . . . . ?
C0B O6 C99 K1 -117(2) . . . . ?
C0B O6 C99 C98 -168(2) . . . . ?
C1 Si1 N1 K1 -92.8(3) . . . . ?
C1 Si1 N1 K2 -0.4(4) . . . . ?
C1 Si1 N1 Si2 139.1(5) . . . . ?
C2 Si1 N1 K1 24.9(3) . . . . ?
C2 Si1 N1 K2 117.2(3) . . . . ?
C2 Si1 N1 Si2 -103.2(5) . . . . ?
C2A O7A C1A C0A 178(2) . . . . ?
C2B O7B C1B C0B 161(5) . . . . ?
C3 Si1 N1 K1 146.3(3) . . . . ?
C3 Si1 N1 K2 -121.4(4) . . . . ?
C3 Si1 N1 Si2 18.2(6) . . . . ?
C4 Si3 N2 K3 129.3(2) . . . . ?
C4 Si3 N2 K4 35.5(3) . . . . ?
C4 Si3 N2 Si4 -93.3(4) . . . . ?
C4A Si2 N1 K1 119.0(6) . . . . ?
C4A Si2 N1 K2 27.9(6) . . . . ?
C4A Si2 N1 Si1 -111.8(7) . . . . ?
C4B Si2 N1 K1 63.8(10) . . . . ?
C4B Si2 N1 K2 -27.3(10) . . . . ?
C4B Si2 N1 Si1 -167.0(10) . . . . ?
C5A Si2 N1 K1 3.5(5) . . . . ?
C5A Si2 N1 K2 -87.6(5) . . . . ?
C5A Si2 N1 Si1 132.7(6) . . . . ?
C5B Si2 N1 K1 -64.6(8) . . . . ?
C5B Si2 N1 K2 -155.7(8) . . . . ?
C5B Si2 N1 Si1 64.5(9) . . . . ?
C6A Si2 N1 K1 -114.7(7) . . . . ?
C6A Si2 N1 K2 154.2(6) . . . . ?
C6A Si2 N1 Si1 14.5(8) . . . . ?
C6B Si2 N1 K1 179.0(9) . . . . ?
C6B Si2 N1 K2 87.9(9) . . . . ?
C6B Si2 N1 Si1 -51.8(10) . . . . ?
C7 Si3 N2 K3 10.1(3) . . . . ?
C7 Si3 N2 K4 -83.7(3) . . . . ?
C7 Si3 N2 Si4 147.5(4) . . . . ?
C7 Si3 C4 K4 94.8(2) . . . . ?
C9 Si3 N2 K3 -110.6(3) . . . . ?
C9 Si3 N2 K4 155.6(2) . . . . ?
C9 Si3 N2 Si4 26.9(5) . . . . ?
C9 Si3 C4 K4 -154.4(2) . . . . ?
C10 Si4 N2 K3 -79.4(3) . . . . ?
C10 Si4 N2 K4 15.2(3) . . . . ?
C10 Si4 N2 Si3 143.7(4) . . . . ?
C11 Si4 N2 K3 158.9(4) . . . . ?
C11 Si4 N2 K4 -106.4(4) . . . . ?
C11 Si4 N2 Si3 22.1(6) . . . . ?
C12 Si4 N2 K3 36.3(4) . . . . ?
C12 Si4 N2 K4 130.9(3) . . . . ?
C12 Si4 N2 Si3 -100.6(5) . . . . ?
C13 Si5 N3 K5 19.6(3) . . . . ?
C13 Si5 N3 K6 -77.6(3) . . . . ?
C13 Si5 N3 Si6 147.8(4) . . . . ?
C14 Si5 N3 K5 -99.1(3) . . . . ?
C14 Si5 N3 K6 163.8(3) . . . . ?
C14 Si5 N3 Si6 29.1(5) . . . . ?
C15 Si5 N3 K5 136.1(3) . . . . ?
C15 Si5 N3 K6 38.9(4) . . . . ?
C15 Si5 N3 Si6 -95.7(4) . . . . ?
C16 Si6 N3 K5 32.6(3) . . . . ?
C16 Si6 N3 K6 129.0(2) . . . . ?
C16 Si6 N3 Si5 -96.7(4) . . . . ?
C17 Si6 N3 K5 -84.3(3) . . . . ?
C17 Si6 N3 K6 12.1(3) . . . . ?
C17 Si6 N3 Si5 146.4(3) . . . . ?
C18 Si6 N3 K5 154.1(2) . . . . ?
C18 Si6 N3 K6 -109.4(3) . . . . ?
C18 Si6 N3 Si5 24.9(5) . . . . ?
C19 Si7 N4 K7 77.5(3) . . . . ?
C19 Si7 N4 K8 -17.5(4) . . . . ?
C19 Si7 N4 Si8 -153.7(4) . . . . ?
C20 Si7 N4 K7 -39.2(4) . . . . ?
C20 Si7 N4 K8 -134.2(4) . . . . ?
C20 Si7 N4 Si8 89.6(5) . . . . ?
C21 Si7 N4 K7 -163.1(4) . . . . ?
C21 Si7 N4 K8 101.9(5) . . . . ?
C21 Si7 N4 Si8 -34.2(6) . . . . ?
C22 Si8 N4 K7 -161.9(3) . . . . ?
C22 Si8 N4 K8 -67.3(4) . . . . ?
C22 Si8 N4 Si7 69.1(5) . . . . ?
C23 Si8 N4 K7 -41.8(4) . . . . ?
C23 Si8 N4 K8 52.8(4) . . . . ?
C23 Si8 N4 Si7 -170.8(4) . . . . ?
C24 Si8 N4 K7 77.6(4) . . . . ?
C24 Si8 N4 K8 172.1(3) . . . . ?
C24 Si8 N4 Si7 -51.4(5) . . . . ?
C25 P1 O1 K1 -23.6(4) . . . . ?
C25 P1 O1 K2 -156.5(3) . . . . ?
C25 P1 C34 K3 142.9(2) . . . . ?
C25 P1 C34 C35 69.8(5) . . . . ?
C25 P1 C34 C39 -123.8(5) . . . . ?
C25 C26 C27 C28 -1.4(12) . . . . ?
C26 C25 C30 C29 -3.4(10) . . . . ?
C26 C25 C30 C33 179.0(7) . . . . ?
C26 C27 C28 C29 0.5(13) . . . . ?
C26 C27 C28 C32 -179.6(8) . . . . ?
C27 C28 C29 C30 -1.2(13) . . . . ?
C28 C29 C30 C25 2.7(12) . . . . ?
C28 C29 C30 C33 -179.6(8) . . . . ?
C30 C25 C26 C27 2.8(10) . . . . ?
C30 C25 C26 C31 -177.7(6) . . . . ?
C31 C26 C27 C28 179.0(8) . . . . ?
C32 C28 C29 C30 178.9(9) . . . . ?
C34 P1 O1 K1 -132.6(3) . . . . ?
C34 P1 O1 K2 94.5(4) . . . . ?
C34 P1 C25 K1 130.5(2) . . . . ?
C34 P1 C25 C26 53.0(6) . . . . ?
C34 P1 C25 C30 -132.4(5) . . . . ?
C34 C35 C36 C37 1.9(9) . . . . ?
C35 C34 C39 C38 -0.1(9) . . . . ?
C35 C34 C39 C42 -178.8(6) . . . . ?
C35 C36 C37 C38 -0.2(9) . . . . ?
C35 C36 C37 C41 179.1(6) . . . . ?
C36 C37 C38 C39 -1.8(9) . . . . ?
C37 C38 C39 C34 1.9(9) . . . . ?
C37 C38 C39 C42 -179.3(6) . . . . ?
C39 C34 C35 K3 -100.5(5) . . . . ?
C39 C34 C35 C36 -1.7(8) . . . . ?
C39 C34 C35 C40 178.2(6) . . . . ?
C40 C35 C36 C37 -177.9(6) . . . . ?
C41 C37 C38 C39 178.9(6) . . . . ?
C43 P2 O2 K3 -116.6(2) . . . . ?
C43 P2 O2 K4 -23.6(8) . . . . ?
C43 P2 O2 K5 128.7(2) . . . . ?
C43 P2 C52 K5 -132.0(2) . . . . ?
C43 P2 C52 C53 133.7(4) . . . . ?
C43 P2 C52 C57 -57.2(5) . . . . ?
C43 C44 C45 C46 1.4(9) . . . . ?
C44 C43 C48 K2 76.6(5) . . . . ?
C44 C43 C48 C47 -0.8(8) . . . . ?
C44 C43 C48 C51 179.0(5) . . . . ?
C44 C45 C46 C47 0.0(9) . . . . ?
C44 C45 C46 C50 -179.7(6) . . . . ?
C45 C46 C47 K2 -67.5(5) . . . . ?
C45 C46 C47 C48 -1.9(9) . . . . ?
C46 C47 C48 K2 -72.9(6) . . . . ?
C46 C47 C48 C43 2.3(9) . . . . ?
C46 C47 C48 C51 -177.5(6) . . . . ?
C48 C43 C44 K2 -70.4(4) . . . . ?
C48 C43 C44 C45 -1.0(8) . . . . ?
C48 C43 C44 C49 176.2(5) . . . . ?
C49 C44 C45 C46 -176.0(5) . . . . ?
C50 C46 C47 K2 112.2(6) . . . . ?
C50 C46 C47 C48 177.8(6) . . . . ?
C52 P2 O2 K3 134.5(2) . . . . ?
C52 P2 O2 K4 -132.5(7) . . . . ?
C52 P2 O2 K5 19.7(3) . . . . ?
C52 P2 C43 K2 -144.69(19) . . . . ?
C52 P2 C43 C44 125.1(5) . . . . ?
C52 P2 C43 C48 -67.5(4) . . . . ?
C52 C53 C54 C55 -0.5(8) . . . . ?
C53 C52 C57 K5 88.1(4) . . . . ?
C53 C52 C57 C56 -0.2(7) . . . . ?
C53 C52 C57 C60 -179.6(5) . . . . ?
C53 C54 C55 C56 -0.4(8) . . . . ?
C53 C54 C55 C59 178.6(5) . . . . ?
C54 C55 C56 K5 -58.2(5) . . . . ?
C54 C55 C56 C57 1.1(8) . . . . ?
C55 C56 C57 K5 -77.6(5) . . . . ?
C55 C56 C57 C52 -0.8(8) . . . . ?
C55 C56 C57 C60 178.6(5) . . . . ?
C57 C52 C53 K5 -78.2(4) . . . . ?
C57 C52 C53 C54 0.8(8) . . . . ?
C57 C52 C53 C58 179.4(5) . . . . ?
C58 C53 C54 C55 -179.2(5) . . . . ?
C59 C55 C56 K5 122.8(4) . . . . ?
C59 C55 C56 C57 -177.9(5) . . . . ?
C61 P3 O3 K4 19.8(3) . . . . ?
C61 P3 O3 K5 -137.7(7) . . . . ?
C61 P3 O3 K6 130.1(2) . . . . ?
C61 P3 C70 K7 -142.86(19) . . . . ?
C61 P3 C70 C71 121.7(5) . . . . ?
C61 P3 C70 C75 -70.6(5) . . . . ?
C61 C62 C63 C64 -0.4(9) . . . . ?
C62 C61 C66 K4 -80.7(5) . . . . ?
C62 C61 C66 C65 0.7(8) . . . . ?
C62 C61 C66 C69 -179.6(5) . . . . ?
C62 C63 C64 C65 1.8(10) . . . . ?
C62 C63 C64 C68 -179.2(6) . . . . ?
C63 C64 C65 C66 -1.9(10) . . . . ?
C64 C65 C66 K4 60.6(7) . . . . ?
C64 C65 C66 C61 0.7(10) . . . . ?
C64 C65 C66 C69 -179.0(6) . . . . ?
C66 C61 C62 K4 91.4(5) . . . . ?
C66 C61 C62 C63 -0.9(8) . . . . ?
C66 C61 C62 C67 178.2(5) . . . . ?
C67 C62 C63 C64 -179.5(6) . . . . ?
C68 C64 C65 C66 179.1(7) . . . . ?
C70 P3 O3 K4 128.2(2) . . . . ?
C70 P3 O3 K5 -29.3(8) . . . . ?
C70 P3 O3 K6 -121.5(2) . . . . ?
C70 P3 C61 K4 -132.8(2) . . . . ?
C70 P3 C61 C62 -56.9(5) . . . . ?
C70 P3 C61 C66 130.2(4) . . . . ?
C70 C71 C72 C73 -0.3(10) . . . . ?
C71 C70 C75 K7 81.8(5) . . . . ?
C71 C70 C75 C74 -0.7(8) . . . . ?
C71 C70 C75 C78 -178.4(6) . . . . ?
C71 C72 C73 C74 0.0(10) . . . . ?
C71 C72 C73 C77 179.3(6) . . . . ?
C72 C73 C74 K7 -67.1(6) . . . . ?
C72 C73 C74 C75 0.0(10) . . . . ?
C73 C74 C75 K7 -80.1(6) . . . . ?
C73 C74 C75 C70 0.4(9) . . . . ?
C73 C74 C75 C78 178.3(6) . . . . ?
C75 C70 C71 C72 0.6(9) . . . . ?
C75 C70 C71 C76 177.9(6) . . . . ?
C76 C71 C72 C73 -177.8(6) . . . . ?
C77 C73 C74 K7 113.6(6) . . . . ?
C77 C73 C74 C75 -179.3(6) . . . . ?
C79A P4 O4 K7 112.0(8) . . . . ?
C79A P4 O4 K8 -128.1(8) . . . . ?
C79A P4 C88 K8 135.6(8) . . . . ?
C79A P4 C88 C89 55.7(9) . . . . ?
C79A P4 C88 C93 -133.7(9) . . . . ?
C79A C80A C81A C82A -4(3) . . . . ?
C79B P4 O4 K7 108.5(6) . . . . ?
C79B P4 O4 K8 -131.6(5) . . . . ?
C79B P4 C88 K8 127.5(6) . . . . ?
C79B P4 C88 C89 47.6(8) . . . . ?
C79B P4 C88 C93 -141.8(7) . . . . ?
C79B C80B C81B C82B 6(2) . . . . ?
C80A C79A C84A C83A 4(3) . . . . ?
C80A C79A C84A C87A 174(3) . . . . ?
C80A C81A C82A C83A 2(3) . . . . ?
C80A C81A C82A C86A -180(2) . . . . ?
C80B C79B C84B C83B -4(2) . . . . ?
C80B C79B C84B C87B -174.4(19) . . . . ?
C80B C81B C82B C83B -1(2) . . . . ?
C80B C81B C82B C86B 177.8(17) . . . . ?
C81A C82A C83A C84A 3(4) . . . . ?
C81B C82B C83B C84B -6(2) . . . . ?
C82A C83A C84A C79A -6(4) . . . . ?
C82A C83A C84A C87A -176(3) . . . . ?
C82B C83B C84B C79B 8(3) . . . . ?
C82B C83B C84B C87B 179.9(18) . . . . ?
C84A C79A C80A K6 -100(2) . . . . ?
C84A C79A C80A C81A 1(3) . . . . ?
C84A C79A C80A C85A 178(2) . . . . ?
C84B C79B C80B K6 -105.0(13) . . . . ?
C84B C79B C80B C81B -3(2) . . . . ?
C84B C79B C80B C85B 177.7(14) . . . . ?
C85A C80A C81A C82A 178(2) . . . . ?
C85B C80B C81B C82B -175.2(14) . . . . ?
C86A C82A C83A C84A -175(2) . . . . ?
C86B C82B C83B C84B 175(2) . . . . ?
C88 P4 O4 K7 -141.3(3) . . . . ?
C88 P4 O4 K8 -21.4(3) . . . . ?
C88 P4 C79A K6 143.8(2) . . . . ?
C88 P4 C79A C80A 72.5(16) . . . . ?
C88 P4 C79A C84A -124.8(18) . . . . ?
C88 P4 C79B K6 143.6(2) . . . . ?
C88 P4 C79B C80B 72.7(11) . . . . ?
C88 P4 C79B C84B -121.2(13) . . . . ?
C88 C89 C90 C91 -1.8(9) . . . . ?
C89 C88 C93 K8 84.6(5) . . . . ?
C89 C88 C93 C92 -3.3(9) . . . . ?
C89 C88 C93 C96 176.4(6) . . . . ?
C89 C90 C91 C92 -1.1(10) . . . . ?
C89 C90 C91 C95 -178.3(6) . . . . ?
C90 C91 C92 C93 1.8(10) . . . . ?
C91 C92 C93 K8 -65.1(7) . . . . ?
C91 C92 C93 C88 0.5(10) . . . . ?
C91 C92 C93 C96 -179.3(6) . . . . ?
C93 C88 C89 K8 -89.8(5) . . . . ?
C93 C88 C89 C90 3.9(9) . . . . ?
C93 C88 C89 C94 -174.3(6) . . . . ?
C94 C89 C90 C91 176.6(6) . . . . ?
C95 C91 C92 C93 179.0(6) . . . . ?
C97 O5 C98 C99 177.2(12) . . . . ?
C99 O6 C0A C1A 115(2) . . . . ?
C99 O6 C0B K1 118.5(12) . . . . ?
C99 O6 C0B C1B -166.0(18) . . . . ?
