#------------------------------------------------------------------------------
#$Date: 2020-10-04 05:55:50 +0300 (Sun, 04 Oct 2020) $
#$Revision: 257021 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/77/4517708.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_4517708
loop_
_publ_author_name
'Jung, Hyuk-Joon'
'Yu, Insun'
'Nyamayaro, Kudzanai'
'Mehrkhodavandi, Parisa'
_publ_section_title
;
 Indium-Catalyzed Block Copolymerization of Lactide and Methyl
 Methacrylate by Sequential Addition
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              6488
_journal_page_last               6496
_journal_paper_doi               10.1021/acscatal.0c01365
_journal_year                    2020
_chemical_formula_moiety
'C31 H58 In N2 O2 Si, C27 H50 In N2 O Si, 2(B C24 F20), C5 H12'
_chemical_formula_sum            'C111 H120 B2 F40 In2 N4 O3 Si2'
_chemical_formula_weight         2625.54
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-03-06
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_cell_angle_alpha                91.0320(10)
_cell_angle_beta                 101.5490(10)
_cell_angle_gamma                91.7730(10)
_cell_formula_units_Z            2
_cell_length_a                   13.9210(5)
_cell_length_b                   16.0270(6)
_cell_length_c                   26.4150(9)
_cell_measurement_reflns_used    7859
_cell_measurement_temperature    90.15
_cell_measurement_theta_max      29.317
_cell_measurement_theta_min      2.644
_cell_volume                     5769.7(4)
_computing_cell_refinement       'SAINT v7.60A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.60A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_diffrn_ambient_temperature      90.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            157070
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.571
_diffrn_reflns_theta_min         1.479
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.537
_exptl_absorpt_correction_T_max  0.9528
_exptl_absorpt_correction_T_min  0.8172
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2668
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.421
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1515
_refine_ls_number_reflns         32341
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0447P)²+3.4571P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0936
_reflns_Friedel_coverage         0.000
_reflns_number_gt                25393
_reflns_number_total             32341
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs0c01365_si_002.cif
_cod_data_source_block           pm089(complex3)
_cod_depositor_comments
'Adding full bibliography for 4517706--4517710.cif.'
_cod_database_code               4517708
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.953
_shelx_estimated_absorpt_t_min   0.900
_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
 C113-C112 \\sim C114-C113 \\sim C115-C114 \\sim C116-C115 \\sim C111-C110
\\sim C110-C109 \\sim C109-
 C108 \\sim C108-C107
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C110) = Uanis(C115)
Uanis(C107) = Uanis(C112)
Uanis(C111) = Uanis(C116)
4. Others
 Sof(C112)=Sof(H11F)=Sof(H11G)=Sof(H11H)=Sof(C113)=Sof(H11I)=Sof(H11J)=
 Sof(C114)=Sof(H11K)=Sof(H11L)=Sof(C115)=Sof(H11M)=Sof(H11N)=Sof(C116)=
 Sof(H11O)=Sof(H11P)=Sof(H11Q)=1-FVAR(1)
 Sof(C107)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C108)=Sof(H10D)=Sof(H10E)=
 Sof(C109)=Sof(H10F)=Sof(H10G)=Sof(C110)=Sof(H11A)=Sof(H11B)=Sof(C111)=
 Sof(H11C)=Sof(H11D)=Sof(H11E)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C1(H1), C2(H2), C32(H32), C33(H33)
5.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C24(H24A,
 H24B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B),
 C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B),
  C55(H55A,H55B), C108(H10D,H10E), C109(H10F,H10G), C110(H11A,H11B), C113(H11I,
 H11J), C114(H11K,H11L), C115(H11M,H11N)
5.c Me refined with riding coordinates:
 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), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C),
 C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C50(H50A,H50B,
 H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C54(H54A,
 H54B,H54C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C),
 C107(H10A,H10B,H10C), C112(H11F,H11G,H11H)
5.d Aromatic/amide H refined with riding coordinates:
 C10(H10), C12(H12), C41(H41), C43(H43)
5.e Idealised Me refined as rotating group:
 C111(H11C,H11D,H11E), C116(H11O,H11P,H11Q)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.06543(15) 0.23912(14) -0.04337(8) 0.0225(4) Uani 1 1 d . . . . .
H1 H 0.058296 0.191347 -0.068880 0.027 Uiso 1 1 calc R U . . .
C2 C 0.17559(16) 0.25949(15) -0.02491(8) 0.0256(4) Uani 1 1 d . . . . .
H2 H 0.181483 0.310977 -0.002390 0.031 Uiso 1 1 calc R U . . .
C3 C 0.22049(17) 0.28197(16) -0.07179(9) 0.0313(5) Uani 1 1 d . . . . .
H3A H 0.213204 0.233462 -0.096167 0.038 Uiso 1 1 calc R U . . .
H3B H 0.291375 0.295876 -0.060214 0.038 Uiso 1 1 calc R U . . .
C4 C 0.1687(2) 0.35707(17) -0.09926(10) 0.0381(6) Uani 1 1 d . . . . .
H4A H 0.179947 0.406411 -0.075457 0.046 Uiso 1 1 calc R U . . .
H4B H 0.197243 0.370316 -0.129737 0.046 Uiso 1 1 calc R U . . .
C5 C 0.0591(2) 0.33912(17) -0.11654(9) 0.0341(5) Uani 1 1 d . . . . .
H5A H 0.047470 0.294082 -0.143431 0.041 Uiso 1 1 calc R U . . .
H5B H 0.027283 0.389748 -0.131844 0.041 Uiso 1 1 calc R U . . .
C6 C 0.01344(17) 0.31268(14) -0.07091(8) 0.0256(4) Uani 1 1 d . . . . .
H6A H 0.017522 0.360394 -0.046155 0.031 Uiso 1 1 calc R U . . .
H6B H -0.056745 0.297089 -0.083577 0.031 Uiso 1 1 calc R U . . .
C7 C -0.05385(15) 0.14078(13) -0.01501(7) 0.0192(4) Uani 1 1 d . . . . .
H7A H -0.103924 0.156815 -0.045092 0.023 Uiso 1 1 calc R U . . .
H7B H -0.020607 0.091367 -0.025281 0.023 Uiso 1 1 calc R U . . .
C8 C -0.04595(13) 0.08376(12) 0.07335(7) 0.0148(3) Uani 1 1 d . . . . .
C9 C -0.09071(13) 0.06446(11) 0.11541(7) 0.0146(3) Uani 1 1 d . . . . .
C10 C -0.18991(14) 0.08323(11) 0.11105(7) 0.0154(3) Uani 1 1 d . . . . .
H10 H -0.220420 0.070193 0.139173 0.018 Uiso 1 1 calc R U . . .
C11 C -0.24648(13) 0.11977(11) 0.06809(7) 0.0153(3) Uani 1 1 d . . . . .
C12 C -0.20070(14) 0.13731(12) 0.02693(7) 0.0164(4) Uani 1 1 d . . . . .
H12 H -0.236951 0.161868 -0.003111 0.020 Uiso 1 1 calc R U . . .
C13 C -0.10252(14) 0.11938(12) 0.02915(7) 0.0157(3) Uani 1 1 d . . . . .
C14 C -0.03457(14) 0.02574(12) 0.16500(7) 0.0162(3) Uani 1 1 d . . . . .
C15 C -0.35365(14) 0.14187(12) 0.06569(8) 0.0167(4) Uani 1 1 d . . . . .
C16 C 0.05683(15) 0.08027(13) 0.18924(8) 0.0226(4) Uani 1 1 d . . . . .
H16A H 0.098901 0.087601 0.163899 0.034 Uiso 1 1 calc R U . . .
H16B H 0.036383 0.134947 0.199510 0.034 Uiso 1 1 calc R U . . .
H16C H 0.093284 0.052914 0.219704 0.034 Uiso 1 1 calc R U . . .
C17 C -0.00343(16) -0.06206(13) 0.15233(8) 0.0220(4) Uani 1 1 d . . . . .
H17A H 0.036689 -0.058564 0.125845 0.033 Uiso 1 1 calc R U . . .
H17B H 0.034824 -0.085866 0.183628 0.033 Uiso 1 1 calc R U . . .
H17C H -0.061949 -0.097782 0.139422 0.033 Uiso 1 1 calc R U . . .
C18 C -0.09697(16) 0.01677(15) 0.20650(8) 0.0245(4) Uani 1 1 d . . . . .
H18A H -0.118125 0.071891 0.215505 0.037 Uiso 1 1 calc R U . . .
H18B H -0.154695 -0.019609 0.193133 0.037 Uiso 1 1 calc R U . . .
H18C H -0.057922 -0.007694 0.237340 0.037 Uiso 1 1 calc R U . . .
C19 C -0.38735(15) 0.12535(13) 0.11637(9) 0.0229(4) Uani 1 1 d . . . . .
H19A H -0.456024 0.140386 0.112909 0.034 Uiso 1 1 calc R U . . .
H19B H -0.381163 0.066029 0.124310 0.034 Uiso 1 1 calc R U . . .
H19C H -0.346468 0.159054 0.144355 0.034 Uiso 1 1 calc R U . . .
C20 C -0.41999(15) 0.08927(13) 0.02208(9) 0.0230(4) Uani 1 1 d . . . . .
H20A H -0.399213 0.099237 -0.010679 0.034 Uiso 1 1 calc R U . . .
H20B H -0.414653 0.029919 0.030088 0.034 Uiso 1 1 calc R U . . .
H20C H -0.488232 0.105254 0.019143 0.034 Uiso 1 1 calc R U . . .
C21 C -0.36528(15) 0.23525(12) 0.05434(8) 0.0210(4) Uani 1 1 d . . . . .
H21A H -0.344091 0.247448 0.021958 0.032 Uiso 1 1 calc R U . . .
H21B H -0.434255 0.249151 0.051175 0.032 Uiso 1 1 calc R U . . .
H21C H -0.324897 0.268628 0.082662 0.032 Uiso 1 1 calc R U . . .
C22 C 0.32791(17) 0.22068(18) 0.03215(10) 0.0357(6) Uani 1 1 d . . . . .
H22A H 0.326070 0.273416 0.051241 0.053 Uiso 1 1 calc R U . . .
H22B H 0.358924 0.178596 0.055927 0.053 Uiso 1 1 calc R U . . .
H22C H 0.365764 0.229211 0.005021 0.053 Uiso 1 1 calc R U . . .
C23 C 0.22988(19) 0.11156(16) -0.02055(10) 0.0341(5) Uani 1 1 d . . . . .
H23A H 0.163155 0.091793 -0.036453 0.051 Uiso 1 1 calc R U . . .
H23B H 0.268008 0.120397 -0.047538 0.051 Uiso 1 1 calc R U . . .
H23C H 0.261168 0.069782 0.003368 0.051 Uiso 1 1 calc R U . . .
C24 C 0.16569(15) 0.27082(13) 0.13218(8) 0.0223(4) Uani 1 1 d . . . . .
H24A H 0.175913 0.242318 0.165676 0.027 Uiso 1 1 calc R U . . .
H24B H 0.228809 0.299336 0.130035 0.027 Uiso 1 1 calc R U . . .
C25 C 0.07026(19) 0.42337(15) 0.07797(10) 0.0340(5) Uani 1 1 d . . . . .
H25A H 0.048382 0.390577 0.045823 0.051 Uiso 1 1 calc R U . . .
H25B H 0.024316 0.467896 0.079834 0.051 Uiso 1 1 calc R U . . .
H25C H 0.135816 0.448042 0.078655 0.051 Uiso 1 1 calc R U . . .
C26 C 0.1164(2) 0.41736(17) 0.19550(11) 0.0413(6) Uani 1 1 d . . . . .
H26A H 0.118953 0.381456 0.225348 0.062 Uiso 1 1 calc R U . . .
H26B H 0.181915 0.442044 0.195953 0.062 Uiso 1 1 calc R U . . .
H26C H 0.070415 0.461897 0.197132 0.062 Uiso 1 1 calc R U . . .
C27 C -0.05115(17) 0.30718(15) 0.13334(11) 0.0337(5) Uani 1 1 d . . . . .
H27A H -0.072999 0.273871 0.101402 0.051 Uiso 1 1 calc R U . . .
H27B H -0.049230 0.271356 0.163179 0.051 Uiso 1 1 calc R U . . .
H27C H -0.096908 0.351994 0.134814 0.051 Uiso 1 1 calc R U . . .
C28 C 0.33097(16) 0.10596(15) 0.15486(9) 0.0273(5) Uani 1 1 d . . . . .
H28A H 0.295015 0.115974 0.183031 0.033 Uiso 1 1 calc R U . . .
H28B H 0.370596 0.156956 0.151021 0.033 Uiso 1 1 calc R U . . .
C29 C 0.39683(16) 0.03147(14) 0.16683(9) 0.0269(5) Uani 1 1 d . . . . .
H29A H 0.466040 0.047789 0.166935 0.032 Uiso 1 1 calc R U . . .
H29B H 0.392559 0.008532 0.200886 0.032 Uiso 1 1 calc R U . . .
C30 C 0.35753(18) -0.03217(16) 0.12352(11) 0.0360(6) Uani 1 1 d . . . . .
H30A H 0.396143 -0.029359 0.095900 0.043 Uiso 1 1 calc R U . . .
H30B H 0.358786 -0.089591 0.136791 0.043 Uiso 1 1 calc R U . . .
C31 C 0.25334(17) -0.00613(14) 0.10398(10) 0.0286(5) Uani 1 1 d . . . . .
H31A H 0.228216 -0.026784 0.068079 0.034 Uiso 1 1 calc R U . . .
H31B H 0.209123 -0.027121 0.126322 0.034 Uiso 1 1 calc R U . . .
C32 C 0.57898(15) 0.82807(13) 0.44879(8) 0.0203(4) Uani 1 1 d . . . . .
H32 H 0.620159 0.833189 0.484432 0.024 Uiso 1 1 calc R U . . .
C33 C 0.64816(15) 0.82402(13) 0.41024(8) 0.0207(4) Uani 1 1 d . . . . .
H33 H 0.605951 0.818502 0.374870 0.025 Uiso 1 1 calc R U . . .
C34 C 0.70928(17) 0.90571(13) 0.41213(10) 0.0279(5) Uani 1 1 d . . . . .
H34A H 0.750690 0.903073 0.385774 0.033 Uiso 1 1 calc R U . . .
H34B H 0.753098 0.913005 0.446502 0.033 Uiso 1 1 calc R U . . .
C35 C 0.64219(19) 0.98065(15) 0.40196(11) 0.0335(5) Uani 1 1 d . . . . .
H35A H 0.682780 1.032905 0.404116 0.040 Uiso 1 1 calc R U . . .
H35B H 0.601395 0.975226 0.366691 0.040 Uiso 1 1 calc R U . . .
C36 C 0.57617(18) 0.98485(14) 0.44130(10) 0.0303(5) Uani 1 1 d . . . . .
H36A H 0.532075 1.032255 0.433555 0.036 Uiso 1 1 calc R U . . .
H36B H 0.616898 0.994629 0.476299 0.036 Uiso 1 1 calc R U . . .
C37 C 0.51484(16) 0.90382(13) 0.44021(9) 0.0255(4) Uani 1 1 d . . . . .
H37A H 0.475392 0.906915 0.467447 0.031 Uiso 1 1 calc R U . . .
H37B H 0.468992 0.897342 0.406405 0.031 Uiso 1 1 calc R U . . .
C38 C 0.48403(14) 0.72872(13) 0.49448(7) 0.0190(4) Uani 1 1 d . . . . .
H38A H 0.440913 0.677729 0.488531 0.023 Uiso 1 1 calc R U . . .
H38B H 0.444644 0.775064 0.503495 0.023 Uiso 1 1 calc R U . . .
C39 C 0.62860(15) 0.64747(12) 0.53929(8) 0.0188(4) Uani 1 1 d . . . . .
C40 C 0.69505(15) 0.62778(13) 0.58536(8) 0.0211(4) Uani 1 1 d . . . . .
C41 C 0.69844(16) 0.68080(14) 0.62852(8) 0.0234(4) Uani 1 1 d . . . . .
H41 H 0.742811 0.668423 0.659526 0.028 Uiso 1 1 calc R U . . .
C42 C 0.64110(16) 0.75045(14) 0.62901(8) 0.0229(4) Uani 1 1 d . . . . .
C43 C 0.57459(15) 0.76631(13) 0.58376(8) 0.0216(4) Uani 1 1 d . . . . .
H43 H 0.533385 0.812645 0.582857 0.026 Uiso 1 1 calc R U . . .
C44 C 0.56724(15) 0.71519(13) 0.53946(8) 0.0192(4) Uani 1 1 d . . . . .
C45 C 0.75685(17) 0.54929(14) 0.58879(9) 0.0262(4) Uani 1 1 d . . . . .
C46 C 0.82417(19) 0.55090(17) 0.54909(10) 0.0345(5) Uani 1 1 d . . . . .
H46A H 0.862610 0.500374 0.552073 0.052 Uiso 1 1 calc R U . . .
H46B H 0.784123 0.553103 0.514145 0.052 Uiso 1 1 calc R U . . .
H46C H 0.868623 0.600239 0.555780 0.052 Uiso 1 1 calc R U . . .
C47 C 0.6874(2) 0.47127(15) 0.57939(10) 0.0328(5) Uani 1 1 d . . . . .
H47A H 0.726184 0.420997 0.581510 0.049 Uiso 1 1 calc R U . . .
H47B H 0.646726 0.469803 0.605674 0.049 Uiso 1 1 calc R U . . .
H47C H 0.645150 0.473444 0.545010 0.049 Uiso 1 1 calc R U . . .
C48 C 0.8234(2) 0.54167(16) 0.64257(10) 0.0374(6) Uani 1 1 d . . . . .
H48A H 0.861349 0.491103 0.643165 0.056 Uiso 1 1 calc R U . . .
H48B H 0.868241 0.590679 0.649877 0.056 Uiso 1 1 calc R U . . .
H48C H 0.782773 0.538393 0.668847 0.056 Uiso 1 1 calc R U . . .
C49 C 0.64818(18) 0.80315(15) 0.67897(9) 0.0293(5) Uani 1 1 d . . . . .
C50 C 0.75596(19) 0.82922(17) 0.70142(10) 0.0358(6) Uani 1 1 d . . . . .
H50A H 0.795021 0.779261 0.707783 0.054 Uiso 1 1 calc R U . . .
H50B H 0.781454 0.864352 0.676764 0.054 Uiso 1 1 calc R U . . .
H50C H 0.759957 0.860650 0.733987 0.054 Uiso 1 1 calc R U . . .
C51 C 0.6074(2) 0.75059(18) 0.71831(10) 0.0424(7) Uani 1 1 d . . . . .
H51A H 0.643964 0.699244 0.724428 0.064 Uiso 1 1 calc R U . . .
H51B H 0.614204 0.782603 0.750875 0.064 Uiso 1 1 calc R U . . .
H51C H 0.537903 0.736330 0.704791 0.064 Uiso 1 1 calc R U . . .
C52 C 0.5906(2) 0.88298(17) 0.66976(10) 0.0362(6) Uani 1 1 d . . . . .
H52A H 0.616240 0.916946 0.644634 0.054 Uiso 1 1 calc R U . . .
H52B H 0.521135 0.868463 0.656336 0.054 Uiso 1 1 calc R U . . .
H52C H 0.597436 0.914736 0.702420 0.054 Uiso 1 1 calc R U . . .
C53 C 0.78536(15) 0.74916(14) 0.46655(8) 0.0240(4) Uani 1 1 d . . . . .
H53A H 0.754931 0.758566 0.496469 0.036 Uiso 1 1 calc R U . . .
H53B H 0.818527 0.695906 0.469950 0.036 Uiso 1 1 calc R U . . .
H53C H 0.833289 0.794614 0.464910 0.036 Uiso 1 1 calc R U . . .
C54 C 0.75596(17) 0.73241(14) 0.37345(8) 0.0251(4) Uani 1 1 d . . . . .
H54A H 0.706007 0.730679 0.341481 0.038 Uiso 1 1 calc R U . . .
H54B H 0.803990 0.777920 0.372129 0.038 Uiso 1 1 calc R U . . .
H54C H 0.789229 0.679212 0.377169 0.038 Uiso 1 1 calc R U . . .
C55 C 0.57469(17) 0.56194(14) 0.35596(8) 0.0251(4) Uani 1 1 d . . . . .
H55A H 0.504511 0.544349 0.346165 0.030 Uiso 1 1 calc R U . . .
H55B H 0.592542 0.592725 0.326825 0.030 Uiso 1 1 calc R U . . .
C56 C 0.78481(19) 0.50032(16) 0.38916(11) 0.0359(6) Uani 1 1 d . . . . .
H56A H 0.793907 0.536045 0.420368 0.054 Uiso 1 1 calc R U . . .
H56B H 0.824377 0.450786 0.396377 0.054 Uiso 1 1 calc R U . . .
H56C H 0.805532 0.531383 0.361334 0.054 Uiso 1 1 calc R U . . .
C57 C 0.6084(2) 0.41075(15) 0.42142(10) 0.0326(5) Uani 1 1 d . . . . .
H57A H 0.617190 0.447280 0.452271 0.049 Uiso 1 1 calc R U . . .
H57B H 0.538803 0.394631 0.410208 0.049 Uiso 1 1 calc R U . . .
H57C H 0.646528 0.360599 0.429526 0.049 Uiso 1 1 calc R U . . .
C58 C 0.6359(2) 0.39956(18) 0.30962(11) 0.0436(7) Uani 1 1 d . . . . .
H58A H 0.658989 0.430252 0.282323 0.065 Uiso 1 1 calc R U . . .
H58B H 0.674137 0.349376 0.317316 0.065 Uiso 1 1 calc R U . . .
H58C H 0.566411 0.383408 0.297998 0.065 Uiso 1 1 calc R U . . .
C59 C 0.38995(14) 0.60727(12) 0.07298(7) 0.0161(3) Uani 1 1 d . . . . .
C60 C 0.29255(15) 0.59021(12) 0.04843(8) 0.0181(4) Uani 1 1 d . . . . .
C61 C 0.26295(15) 0.56994(13) -0.00372(8) 0.0210(4) Uani 1 1 d . . . . .
C62 C 0.33180(17) 0.56560(12) -0.03449(8) 0.0219(4) Uani 1 1 d . . . . .
C63 C 0.42904(16) 0.58182(12) -0.01256(8) 0.0198(4) Uani 1 1 d . . . . .
C64 C 0.45562(15) 0.59983(12) 0.03983(8) 0.0179(4) Uani 1 1 d . . . . .
C65 C 0.48687(14) 0.53879(12) 0.15455(7) 0.0164(4) Uani 1 1 d . . . . .
C66 C 0.43380(14) 0.46287(12) 0.15008(7) 0.0181(4) Uani 1 1 d . . . . .
C67 C 0.47517(16) 0.38644(12) 0.16063(8) 0.0212(4) Uani 1 1 d . . . . .
C68 C 0.57556(16) 0.38182(13) 0.17646(8) 0.0224(4) Uani 1 1 d . . . . .
C69 C 0.63209(15) 0.45490(13) 0.18114(8) 0.0207(4) Uani 1 1 d . . . . .
C70 C 0.58759(14) 0.53049(12) 0.17001(8) 0.0185(4) Uani 1 1 d . . . . .
C71 C 0.34022(14) 0.64769(12) 0.16508(7) 0.0165(4) Uani 1 1 d . . . . .
C72 C 0.28200(15) 0.71438(13) 0.14774(8) 0.0187(4) Uani 1 1 d . . . . .
C73 C 0.20725(15) 0.74300(13) 0.17026(8) 0.0219(4) Uani 1 1 d . . . . .
C74 C 0.18751(16) 0.70384(14) 0.21341(9) 0.0251(4) Uani 1 1 d . . . . .
C75 C 0.24375(16) 0.63868(14) 0.23317(8) 0.0241(4) Uani 1 1 d . . . . .
C76 C 0.31832(15) 0.61202(13) 0.20940(8) 0.0195(4) Uani 1 1 d . . . . .
C77 C 0.50233(14) 0.71119(12) 0.14990(7) 0.0159(3) Uani 1 1 d . . . . .
C78 C 0.52002(14) 0.77397(12) 0.11688(7) 0.0163(4) Uani 1 1 d . . . . .
C79 C 0.57036(14) 0.84875(12) 0.13330(8) 0.0174(4) Uani 1 1 d . . . . .
C80 C 0.60324(14) 0.86610(12) 0.18504(8) 0.0180(4) Uani 1 1 d . . . . .
C81 C 0.58763(14) 0.80612(12) 0.21991(7) 0.0176(4) Uani 1 1 d . . . . .
C82 C 0.53990(14) 0.73169(12) 0.20187(7) 0.0166(4) Uani 1 1 d . . . . .
C83 C 0.20284(13) 0.84359(12) 0.35187(7) 0.0150(3) Uani 1 1 d . . . . .
C84 C 0.19463(14) 0.89544(12) 0.30957(7) 0.0170(4) Uani 1 1 d . . . . .
C85 C 0.25874(14) 0.89777(13) 0.27577(7) 0.0187(4) Uani 1 1 d . . . . .
C86 C 0.33620(14) 0.84499(13) 0.28246(8) 0.0196(4) Uani 1 1 d . . . . .
C87 C 0.34701(14) 0.79077(13) 0.32293(8) 0.0188(4) Uani 1 1 d . . . . .
C88 C 0.28139(14) 0.79150(12) 0.35655(7) 0.0164(4) Uani 1 1 d . . . . .
C89 C 0.02386(14) 0.79733(13) 0.34366(7) 0.0182(4) Uani 1 1 d . . . . .
C90 C 0.02962(15) 0.71317(14) 0.33114(8) 0.0232(4) Uani 1 1 d . . . . .
C91 C -0.03650(18) 0.66946(16) 0.29318(10) 0.0332(5) Uani 1 1 d . . . . .
C92 C -0.11257(18) 0.71165(18) 0.26405(9) 0.0363(6) Uani 1 1 d . . . . .
C93 C -0.12078(16) 0.79513(18) 0.27371(9) 0.0315(5) Uani 1 1 d . . . . .
C94 C -0.05443(15) 0.83653(15) 0.31309(8) 0.0232(4) Uani 1 1 d . . . . .
C95 C 0.09342(14) 0.93800(12) 0.40512(7) 0.0166(4) Uani 1 1 d . . . . .
C96 C 0.00753(15) 0.95300(13) 0.42282(8) 0.0189(4) Uani 1 1 d . . . . .
C97 C -0.01795(15) 1.03046(14) 0.43879(8) 0.0224(4) Uani 1 1 d . . . . .
C98 C 0.04650(16) 1.09802(13) 0.44003(8) 0.0237(4) Uani 1 1 d . . . . .
C99 C 0.13516(16) 1.08620(13) 0.42519(8) 0.0228(4) Uani 1 1 d . . . . .
C100 C 0.15636(14) 1.00752(13) 0.40861(8) 0.0191(4) Uani 1 1 d . . . . .
C101 C 0.14016(14) 0.79321(12) 0.44144(7) 0.0162(4) Uani 1 1 d . . . . .
C102 C 0.07866(15) 0.73568(13) 0.45979(8) 0.0197(4) Uani 1 1 d . . . . .
C103 C 0.09791(16) 0.70467(13) 0.50953(8) 0.0227(4) Uani 1 1 d . . . . .
C104 C 0.18045(16) 0.73239(14) 0.54416(8) 0.0228(4) Uani 1 1 d . . . . .
C105 C 0.24432(15) 0.78921(13) 0.52841(8) 0.0204(4) Uani 1 1 d . . . . .
C106 C 0.22303(14) 0.81760(12) 0.47842(7) 0.0181(4) Uani 1 1 d . . . . .
C107 C 0.0148(4) 0.7428(3) 0.6834(3) 0.0856(18) Uani 0.853(5) 1 d D . P A 1
H10A H -0.050507 0.749377 0.661929 0.128 Uiso 0.853(5) 1 calc R U P A 1
H10B H 0.042079 0.690849 0.673223 0.128 Uiso 0.853(5) 1 calc R U P A 1
H10C H 0.009780 0.740671 0.719789 0.128 Uiso 0.853(5) 1 calc R U P A 1
C108 C 0.0803(3) 0.8148(3) 0.67593(16) 0.0591(12) Uani 0.853(5) 1 d D . P A 1
H10D H 0.051264 0.867060 0.685405 0.071 Uiso 0.853(5) 1 calc R U P A 1
H10E H 0.083530 0.817287 0.638885 0.071 Uiso 0.853(5) 1 calc R U P A 1
C109 C 0.1826(2) 0.8106(2) 0.70723(13) 0.0400(8) Uani 0.853(5) 1 d D . P A 1
H10F H 0.210796 0.757419 0.698805 0.048 Uiso 0.853(5) 1 calc R U P A 1
H10G H 0.179705 0.810638 0.744374 0.048 Uiso 0.853(5) 1 calc R U P A 1
C110 C 0.2495(3) 0.8825(3) 0.69772(18) 0.0516(10) Uani 0.853(5) 1 d D . P A 1
H11A H 0.252618 0.881714 0.660600 0.062 Uiso 0.853(5) 1 calc R U P A 1
H11B H 0.220031 0.935499 0.705385 0.062 Uiso 0.853(5) 1 calc R U P A 1
C111 C 0.3525(3) 0.8815(3) 0.72903(17) 0.0597(11) Uani 0.853(5) 1 d D . P A 1
H11C H 0.390148 0.930420 0.720930 0.090 Uiso 0.853(5) 1 calc R U P A 1
H11D H 0.383668 0.830539 0.720620 0.090 Uiso 0.853(5) 1 calc R U P A 1
H11E H 0.350576 0.883052 0.765923 0.090 Uiso 0.853(5) 1 calc R U P A 1
B1 B 0.43064(16) 0.62526(13) 0.13550(8) 0.0156(4) Uani 1 1 d . . . . .
B2 B 0.11508(15) 0.84258(14) 0.38619(8) 0.0161(4) Uani 1 1 d . . . . .
N1 N 0.01993(12) 0.21181(11) 0.00072(6) 0.0177(3) Uani 1 1 d . . . . .
N2 N 0.22580(13) 0.19146(12) 0.00820(7) 0.0233(4) Uani 1 1 d . . . . .
N3 N 0.51781(13) 0.74881(11) 0.44524(7) 0.0188(3) Uani 1 1 d . . . . .
N4 N 0.70833(12) 0.74673(11) 0.41840(7) 0.0196(3) Uani 1 1 d . . . . .
O1 O 0.05031(10) 0.06890(9) 0.07396(5) 0.0172(3) Uani 1 1 d . . . . .
O2 O 0.62126(11) 0.59835(9) 0.49607(5) 0.0216(3) Uani 1 1 d . . . . .
O3 O 0.26252(11) 0.08477(9) 0.10659(6) 0.0230(3) Uani 1 1 d . . . . .
F1 F 0.21851(8) 0.59255(8) 0.07467(5) 0.0227(2) Uani 1 1 d . . . . .
F2 F 0.16723(10) 0.55548(9) -0.02447(5) 0.0307(3) Uani 1 1 d . . . . .
F3 F 0.30301(11) 0.54872(8) -0.08538(5) 0.0302(3) Uani 1 1 d . . . . .
F4 F 0.49734(10) 0.58165(8) -0.04243(5) 0.0253(3) Uani 1 1 d . . . . .
F5 F 0.55336(8) 0.61141(7) 0.05915(5) 0.0207(2) Uani 1 1 d . . . . .
F6 F 0.33460(9) 0.46187(7) 0.13390(5) 0.0226(2) Uani 1 1 d . . . . .
F7 F 0.41838(10) 0.31520(8) 0.15487(5) 0.0293(3) Uani 1 1 d . . . . .
F8 F 0.61690(10) 0.30793(8) 0.18708(5) 0.0304(3) Uani 1 1 d . . . . .
F9 F 0.73012(9) 0.45207(8) 0.19602(5) 0.0280(3) Uani 1 1 d . . . . .
F10 F 0.64987(9) 0.59771(7) 0.17419(5) 0.0234(3) Uani 1 1 d . . . . .
F11 F 0.29589(9) 0.75576(7) 0.10507(4) 0.0210(2) Uani 1 1 d . . . . .
F12 F 0.15437(10) 0.80831(8) 0.15073(5) 0.0298(3) Uani 1 1 d . . . . .
F13 F 0.11517(10) 0.73096(9) 0.23577(6) 0.0348(3) Uani 1 1 d . . . . .
F14 F 0.22769(11) 0.60192(9) 0.27630(5) 0.0345(3) Uani 1 1 d . . . . .
F15 F 0.37067(10) 0.54845(8) 0.23237(5) 0.0257(3) Uani 1 1 d . . . . .
F16 F 0.48645(9) 0.76645(7) 0.06514(4) 0.0204(2) Uani 1 1 d . . . . .
F17 F 0.58498(9) 0.90599(7) 0.09842(5) 0.0243(3) Uani 1 1 d . . . . .
F18 F 0.64836(9) 0.93979(7) 0.20139(5) 0.0257(3) Uani 1 1 d . . . . .
F19 F 0.61763(9) 0.82175(8) 0.27112(4) 0.0235(3) Uani 1 1 d . . . . .
F20 F 0.52798(9) 0.67606(7) 0.23845(4) 0.0213(2) Uani 1 1 d . . . . .
F21 F 0.11934(8) 0.94821(8) 0.29948(4) 0.0211(2) Uani 1 1 d . . . . .
F22 F 0.24581(9) 0.95072(8) 0.23606(5) 0.0255(3) Uani 1 1 d . . . . .
F23 F 0.39861(9) 0.84532(9) 0.24980(5) 0.0269(3) Uani 1 1 d . . . . .
F24 F 0.42171(9) 0.73719(8) 0.33006(5) 0.0254(3) Uani 1 1 d . . . . .
F25 F 0.30030(8) 0.73639(7) 0.39569(4) 0.0199(2) Uani 1 1 d . . . . .
F26 F 0.10517(9) 0.66955(8) 0.35672(5) 0.0273(3) Uani 1 1 d . . . . .
F27 F -0.02539(12) 0.58799(10) 0.28355(7) 0.0479(4) Uani 1 1 d . . . . .
F28 F -0.17717(12) 0.67159(13) 0.22605(6) 0.0563(5) Uani 1 1 d . . . . .
F29 F -0.19409(10) 0.83734(12) 0.24502(6) 0.0450(4) Uani 1 1 d . . . . .
F30 F -0.07040(9) 0.91832(9) 0.32021(5) 0.0274(3) Uani 1 1 d . . . . .
F31 F -0.05741(9) 0.88875(8) 0.42430(5) 0.0222(2) Uani 1 1 d . . . . .
F32 F -0.10464(9) 1.04069(8) 0.45320(5) 0.0285(3) Uani 1 1 d . . . . .
F33 F 0.02423(10) 1.17406(8) 0.45531(6) 0.0325(3) Uani 1 1 d . . . . .
F34 F 0.19936(10) 1.15114(8) 0.42634(5) 0.0307(3) Uani 1 1 d . . . . .
F35 F 0.24553(8) 1.00324(8) 0.39533(5) 0.0218(2) Uani 1 1 d . . . . .
F36 F -0.00703(9) 0.70771(8) 0.42996(5) 0.0242(3) Uani 1 1 d . . . . .
F37 F 0.03396(10) 0.65032(9) 0.52429(5) 0.0317(3) Uani 1 1 d . . . . .
F38 F 0.19814(11) 0.70604(9) 0.59322(5) 0.0309(3) Uani 1 1 d . . . . .
F39 F 0.32561(9) 0.81700(8) 0.56201(5) 0.0263(3) Uani 1 1 d . . . . .
F40 F 0.28846(9) 0.87392(7) 0.46582(4) 0.0210(2) Uani 1 1 d . . . . .
In1 In 0.13633(2) 0.17595(2) 0.07234(2) 0.01666(3) Uani 1 1 d . . . . .
In2 In 0.59722(2) 0.64123(2) 0.42269(2) 0.01772(4) Uani 1 1 d . . . . .
Si1 Si 0.07458(4) 0.35373(4) 0.13455(2) 0.02382(12) Uani 1 1 d . . . . .
Si2 Si 0.65154(5) 0.46716(4) 0.36877(2) 0.02502(13) Uani 1 1 d . . . . .
C112 C 0.0541(19) 0.7090(18) 0.6990(17) 0.0856(18) Uani 0.147(5) 1 d D . P A 2
H11F H 0.070684 0.667291 0.725705 0.128 Uiso 0.147(5) 1 calc R U P A 2
H11G H -0.008729 0.733128 0.701358 0.128 Uiso 0.147(5) 1 calc R U P A 2
H11H H 0.048873 0.682304 0.664801 0.128 Uiso 0.147(5) 1 calc R U P A 2
C113 C 0.1330(18) 0.7770(11) 0.7067(8) 0.049(6) Uani 0.147(5) 1 d D . P A 2
H11I H 0.136444 0.794745 0.743088 0.059 Uiso 0.147(5) 1 calc R U P A 2
H11J H 0.192910 0.744922 0.707252 0.059 Uiso 0.147(5) 1 calc R U P A 2
C114 C 0.1576(14) 0.8571(11) 0.6826(7) 0.042(5) Uani 0.147(5) 1 d D . P A 2
H11K H 0.159624 0.842241 0.646290 0.051 Uiso 0.147(5) 1 calc R U P A 2
H11L H 0.099892 0.892181 0.681236 0.051 Uiso 0.147(5) 1 calc R U P A 2
C115 C 0.2457(14) 0.9141(14) 0.7016(13) 0.0516(10) Uani 0.147(5) 1 d D . P A 2
H11M H 0.247983 0.960855 0.677808 0.062 Uiso 0.147(5) 1 calc R U P A 2
H11N H 0.245419 0.936999 0.736565 0.062 Uiso 0.147(5) 1 calc R U P A 2
C116 C 0.3308(18) 0.8583(16) 0.7023(11) 0.0597(11) Uani 0.147(5) 1 d D . P A 2
H11O H 0.325513 0.831636 0.668113 0.090 Uiso 0.147(5) 1 calc R U P A 2
H11P H 0.329993 0.815275 0.728114 0.090 Uiso 0.147(5) 1 calc R U P A 2
H11Q H 0.392330 0.891594 0.711112 0.090 Uiso 0.147(5) 1 calc R U P A 2
H1A H -0.0094(17) 0.2529(15) 0.0099(9) 0.015(6) Uiso 1 1 d . . . . .
H3 H 0.463(2) 0.7561(16) 0.4214(10) 0.029(7) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 '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'
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
C2 C1 H1 107.7 . . ?
C6 C1 H1 107.7 . . ?
C6 C1 C2 111.06(18) . . ?
N1 C1 H1 107.7 . . ?
N1 C1 C2 110.81(17) . . ?
N1 C1 C6 111.77(17) . . ?
C1 C2 H2 106.8 . . ?
C1 C2 C3 109.07(18) . . ?
C3 C2 H2 106.8 . . ?
N2 C2 C1 111.62(17) . . ?
N2 C2 H2 106.8 . . ?
N2 C2 C3 115.28(19) . . ?
C2 C3 H3A 109.7 . . ?
C2 C3 H3B 109.7 . . ?
C2 C3 C4 110.0(2) . . ?
H3A C3 H3B 108.2 . . ?
C4 C3 H3A 109.7 . . ?
C4 C3 H3B 109.7 . . ?
C3 C4 H4A 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
C5 C4 C3 111.4(2) . . ?
C5 C4 H4A 109.3 . . ?
C5 C4 H4B 109.3 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 C6 110.9(2) . . ?
H5A C5 H5B 108.1 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C1 C6 C5 111.5(2) . . ?
C1 C6 H6A 109.3 . . ?
C1 C6 H6B 109.3 . . ?
C5 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
H7A C7 H7B 108.2 . . ?
C13 C7 H7A 109.7 . . ?
C13 C7 H7B 109.7 . . ?
C13 C7 N1 109.98(15) . . ?
N1 C7 H7A 109.7 . . ?
N1 C7 H7B 109.7 . . ?
C13 C8 C9 119.03(17) . . ?
O1 C8 C9 122.16(17) . . ?
O1 C8 C13 118.81(16) . . ?
C8 C9 C14 122.46(16) . . ?
C10 C9 C8 117.55(17) . . ?
C10 C9 C14 119.98(16) . . ?
C9 C10 H10 117.9 . . ?
C11 C10 C9 124.23(17) . . ?
C11 C10 H10 117.9 . . ?
C10 C11 C15 122.49(17) . . ?
C12 C11 C10 116.98(17) . . ?
C12 C11 C15 120.53(17) . . ?
C11 C12 H12 119.5 . . ?
C11 C12 C13 121.08(17) . . ?
C13 C12 H12 119.5 . . ?
C8 C13 C7 118.59(17) . . ?
C12 C13 C7 120.26(17) . . ?
C12 C13 C8 121.12(17) . . ?
C9 C14 C16 110.93(16) . . ?
C17 C14 C9 109.40(15) . . ?
C17 C14 C16 109.69(16) . . ?
C18 C14 C9 112.56(16) . . ?
C18 C14 C16 106.79(16) . . ?
C18 C14 C17 107.37(17) . . ?
C11 C15 C20 109.09(16) . . ?
C11 C15 C21 109.13(15) . . ?
C19 C15 C11 112.56(16) . . ?
C19 C15 C20 108.56(16) . . ?
C19 C15 C21 107.90(16) . . ?
C21 C15 C20 109.55(16) . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C15 C21 H21A 109.5 . . ?
C15 C21 H21B 109.5 . . ?
C15 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N2 C22 H22A 109.5 . . ?
N2 C22 H22B 109.5 . . ?
N2 C22 H22C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C23 H23A 109.5 . . ?
N2 C23 H23B 109.5 . . ?
N2 C23 H23C 109.5 . . ?
H24A C24 H24B 106.9 . . ?
In1 C24 H24A 107.4 . . ?
In1 C24 H24B 107.4 . . ?
Si1 C24 H24A 107.4 . . ?
Si1 C24 H24B 107.4 . . ?
Si1 C24 In1 119.88(11) . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si1 C25 H25A 109.5 . . ?
Si1 C25 H25B 109.5 . . ?
Si1 C25 H25C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si1 C26 H26A 109.5 . . ?
Si1 C26 H26B 109.5 . . ?
Si1 C26 H26C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si1 C27 H27A 109.5 . . ?
Si1 C27 H27B 109.5 . . ?
Si1 C27 H27C 109.5 . . ?
H28A C28 H28B 108.6 . . ?
C29 C28 H28A 110.5 . . ?
C29 C28 H28B 110.5 . . ?
O3 C28 H28A 110.5 . . ?
O3 C28 H28B 110.5 . . ?
O3 C28 C29 106.38(17) . . ?
C28 C29 H29A 110.8 . . ?
C28 C29 H29B 110.8 . . ?
H29A C29 H29B 108.9 . . ?
C30 C29 C28 104.67(18) . . ?
C30 C29 H29A 110.8 . . ?
C30 C29 H29B 110.8 . . ?
C29 C30 H30A 111.1 . . ?
C29 C30 H30B 111.1 . . ?
H30A C30 H30B 109.1 . . ?
C31 C30 C29 103.28(19) . . ?
C31 C30 H30A 111.1 . . ?
C31 C30 H30B 111.1 . . ?
C30 C31 H31A 111.2 . . ?
C30 C31 H31B 111.2 . . ?
H31A C31 H31B 109.1 . . ?
O3 C31 C30 103.02(18) . . ?
O3 C31 H31A 111.2 . . ?
O3 C31 H31B 111.2 . . ?
C33 C32 H32 108.0 . . ?
C37 C32 H32 108.0 . . ?
C37 C32 C33 111.62(17) . . ?
N3 C32 H32 108.0 . . ?
N3 C32 C33 109.93(16) . . ?
N3 C32 C37 111.13(17) . . ?
C32 C33 H33 107.0 . . ?
C34 C33 C32 110.72(17) . . ?
C34 C33 H33 107.0 . . ?
N4 C33 C32 110.48(16) . . ?
N4 C33 H33 107.0 . . ?
N4 C33 C34 114.17(17) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 C35 110.62(18) . . ?
H34A C34 H34B 108.1 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C34 C35 H35A 109.6 . . ?
C34 C35 H35B 109.6 . . ?
H35A C35 H35B 108.1 . . ?
C36 C35 C34 110.5(2) . . ?
C36 C35 H35A 109.6 . . ?
C36 C35 H35B 109.6 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 C37 110.89(19) . . ?
H36A C36 H36B 108.0 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
C32 C37 C36 111.69(18) . . ?
C32 C37 H37A 109.3 . . ?
C32 C37 H37B 109.3 . . ?
C36 C37 H37A 109.3 . . ?
C36 C37 H37B 109.3 . . ?
H37A C37 H37B 107.9 . . ?
H38A C38 H38B 107.7 . . ?
C44 C38 H38A 108.9 . . ?
C44 C38 H38B 108.9 . . ?
N3 C38 H38A 108.9 . . ?
N3 C38 H38B 108.9 . . ?
N3 C38 C44 113.38(16) . . ?
C44 C39 C40 119.58(18) . . ?
O2 C39 C40 120.03(18) . . ?
O2 C39 C44 120.31(18) . . ?
C39 C40 C45 121.71(19) . . ?
C41 C40 C39 117.00(19) . . ?
C41 C40 C45 121.22(19) . . ?
C40 C41 H41 117.8 . . ?
C42 C41 C40 124.4(2) . . ?
C42 C41 H41 117.8 . . ?
C41 C42 C49 120.3(2) . . ?
C43 C42 C41 117.04(19) . . ?
C43 C42 C49 122.5(2) . . ?
C42 C43 H43 119.4 . . ?
C42 C43 C44 121.2(2) . . ?
C44 C43 H43 119.4 . . ?
C39 C44 C38 120.88(18) . . ?
C43 C44 C38 118.05(18) . . ?
C43 C44 C39 120.68(19) . . ?
C40 C45 C46 111.12(18) . . ?
C40 C45 C47 108.95(19) . . ?
C40 C45 C48 112.00(19) . . ?
C46 C45 C47 110.2(2) . . ?
C46 C45 C48 107.1(2) . . ?
C48 C45 C47 107.40(19) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C42 C49 C50 110.14(19) . . ?
C51 C49 C42 108.68(19) . . ?
C51 C49 C50 109.4(2) . . ?
C52 C49 C42 112.2(2) . . ?
C52 C49 C50 107.4(2) . . ?
C52 C49 C51 109.0(2) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N4 C53 H53A 109.5 . . ?
N4 C53 H53B 109.5 . . ?
N4 C53 H53C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N4 C54 H54A 109.5 . . ?
N4 C54 H54B 109.5 . . ?
N4 C54 H54C 109.5 . . ?
H55A C55 H55B 108.1 . . ?
In2 C55 H55A 109.6 . . ?
In2 C55 H55B 109.6 . . ?
Si2 C55 H55A 109.6 . . ?
Si2 C55 H55B 109.6 . . ?
Si2 C55 In2 110.30(11) . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si2 C56 H56A 109.5 . . ?
Si2 C56 H56B 109.5 . . ?
Si2 C56 H56C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
Si2 C57 H57A 109.5 . . ?
Si2 C57 H57B 109.5 . . ?
Si2 C57 H57C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Si2 C58 H58A 109.5 . . ?
Si2 C58 H58B 109.5 . . ?
Si2 C58 H58C 109.5 . . ?
C60 C59 B1 126.33(17) . . ?
C64 C59 C60 113.03(17) . . ?
C64 C59 B1 120.36(17) . . ?
C61 C60 C59 124.09(18) . . ?
F1 C60 C59 121.53(17) . . ?
F1 C60 C61 114.38(17) . . ?
C62 C61 C60 119.73(19) . . ?
F2 C61 C60 120.29(19) . . ?
F2 C61 C62 119.98(18) . . ?
C63 C62 C61 118.92(18) . . ?
F3 C62 C61 119.9(2) . . ?
F3 C62 C63 121.17(19) . . ?
C62 C63 C64 119.46(18) . . ?
F4 C63 C62 119.95(18) . . ?
F4 C63 C64 120.58(19) . . ?
C63 C64 C59 124.69(19) . . ?
F5 C64 C59 119.20(17) . . ?
F5 C64 C63 116.11(17) . . ?
C66 C65 B1 119.92(17) . . ?
C70 C65 C66 113.40(18) . . ?
C70 C65 B1 126.25(17) . . ?
C67 C66 C65 124.31(19) . . ?
F6 C66 C65 119.44(17) . . ?
F6 C66 C67 116.25(17) . . ?
C66 C67 C68 119.92(18) . . ?
F7 C67 C66 120.70(19) . . ?
F7 C67 C68 119.38(18) . . ?
C69 C68 C67 118.41(19) . . ?
F8 C68 C67 120.62(19) . . ?
F8 C68 C69 120.96(19) . . ?
C68 C69 C70 119.85(19) . . ?
F9 C69 C68 119.61(18) . . ?
F9 C69 C70 120.53(18) . . ?
C69 C70 C65 124.09(18) . . ?
F10 C70 C65 120.90(17) . . ?
F10 C70 C69 115.00(17) . . ?
C72 C71 C76 113.39(18) . . ?
C72 C71 B1 118.48(16) . . ?
C76 C71 B1 127.89(18) . . ?
C73 C72 C71 124.90(19) . . ?
F11 C72 C71 119.81(17) . . ?
F11 C72 C73 115.28(18) . . ?
C74 C73 C72 119.0(2) . . ?
F12 C73 C72 120.84(19) . . ?
F12 C73 C74 120.15(18) . . ?
C75 C74 C73 119.00(19) . . ?
F13 C74 C73 119.7(2) . . ?
F13 C74 C75 121.3(2) . . ?
C74 C75 C76 120.11(19) . . ?
F14 C75 C74 119.64(19) . . ?
F14 C75 C76 120.2(2) . . ?
C75 C76 C71 123.6(2) . . ?
F15 C76 C71 120.88(18) . . ?
F15 C76 C75 115.57(18) . . ?
C78 C77 C82 112.78(17) . . ?
C78 C77 B1 127.99(17) . . ?
C82 C77 B1 118.57(16) . . ?
C79 C78 C77 124.08(18) . . ?
F16 C78 C77 121.31(17) . . ?
F16 C78 C79 114.59(16) . . ?
C80 C79 C78 120.32(17) . . ?
F17 C79 C78 120.08(17) . . ?
F17 C79 C80 119.58(17) . . ?
C79 C80 C81 118.32(17) . . ?
F18 C80 C79 120.72(18) . . ?
F18 C80 C81 120.95(18) . . ?
C82 C81 C80 119.45(18) . . ?
F19 C81 C80 119.82(17) . . ?
F19 C81 C82 120.72(18) . . ?
C81 C82 C77 124.99(18) . . ?
F20 C82 C77 119.14(17) . . ?
F20 C82 C81 115.85(17) . . ?
C84 C83 B2 119.01(16) . . ?
C88 C83 C84 113.20(17) . . ?
C88 C83 B2 127.42(17) . . ?
C85 C84 C83 124.71(18) . . ?
F21 C84 C83 119.55(16) . . ?
F21 C84 C85 115.75(17) . . ?
C86 C85 C84 119.67(18) . . ?
F22 C85 C84 120.75(18) . . ?
F22 C85 C86 119.58(17) . . ?
C85 C86 C87 118.41(17) . . ?
F23 C86 C85 120.77(18) . . ?
F23 C86 C87 120.81(18) . . ?
C86 C87 C88 119.94(18) . . ?
F24 C87 C86 119.78(17) . . ?
F24 C87 C88 120.28(18) . . ?
C83 C88 C87 124.05(18) . . ?
F25 C88 C83 121.13(16) . . ?
F25 C88 C87 114.83(17) . . ?
C90 C89 C94 114.03(19) . . ?
C90 C89 B2 118.48(18) . . ?
C94 C89 B2 126.95(19) . . ?
C91 C90 C89 124.6(2) . . ?
F26 C90 C89 119.28(18) . . ?
F26 C90 C91 116.1(2) . . ?
C92 C91 C90 118.7(2) . . ?
F27 C91 C90 120.8(2) . . ?
F27 C91 C92 120.5(2) . . ?
C93 C92 C91 119.3(2) . . ?
F28 C92 C91 120.4(3) . . ?
F28 C92 C93 120.2(3) . . ?
C92 C93 C94 120.3(2) . . ?
F29 C93 C92 119.9(2) . . ?
F29 C93 C94 119.8(2) . . ?
C93 C94 C89 122.9(2) . . ?
F30 C94 C89 121.48(19) . . ?
F30 C94 C93 115.6(2) . . ?
C96 C95 B2 119.99(17) . . ?
C100 C95 C96 113.53(18) . . ?
C100 C95 B2 126.35(17) . . ?
C97 C96 C95 124.44(19) . . ?
F31 C96 C95 119.22(17) . . ?
F31 C96 C97 116.33(17) . . ?
C98 C97 C96 119.31(19) . . ?
F32 C97 C96 120.93(19) . . ?
F32 C97 C98 119.77(19) . . ?
C97 C98 C99 118.89(19) . . ?
F33 C98 C97 120.93(19) . . ?
F33 C98 C99 120.2(2) . . ?
C98 C99 C100 119.49(19) . . ?
F34 C99 C98 119.90(19) . . ?
F34 C99 C100 120.61(18) . . ?
C95 C100 C99 124.20(18) . . ?
F35 C100 C95 121.47(17) . . ?
F35 C100 C99 114.33(18) . . ?
C102 C101 B2 126.52(17) . . ?
C106 C101 C102 113.07(18) . . ?
C106 C101 B2 119.68(17) . . ?
C103 C102 C101 123.95(19) . . ?
F36 C102 C101 121.26(18) . . ?
F36 C102 C103 114.77(18) . . ?
C104 C103 C102 119.78(19) . . ?
F37 C103 C102 120.1(2) . . ?
F37 C103 C104 120.07(19) . . ?
C103 C104 C105 119.10(19) . . ?
F38 C104 C103 120.72(19) . . ?
F38 C104 C105 120.2(2) . . ?
C104 C105 C106 119.22(19) . . ?
F39 C105 C104 119.74(18) . . ?
F39 C105 C106 121.03(19) . . ?
C105 C106 C101 124.87(19) . . ?
F40 C106 C101 119.15(17) . . ?
F40 C106 C105 115.98(18) . . ?
H10A C107 H10B 109.5 . . ?
H10A C107 H10C 109.5 . . ?
H10B C107 H10C 109.5 . . ?
C108 C107 H10A 109.5 . . ?
C108 C107 H10B 109.5 . . ?
C108 C107 H10C 109.5 . . ?
C107 C108 H10D 108.8 . . ?
C107 C108 H10E 108.8 . . ?
C107 C108 C109 113.6(4) . . ?
H10D C108 H10E 107.7 . . ?
C109 C108 H10D 108.8 . . ?
C109 C108 H10E 108.8 . . ?
C108 C109 H10F 109.0 . . ?
C108 C109 H10G 109.0 . . ?
C108 C109 C110 113.1(4) . . ?
H10F C109 H10G 107.8 . . ?
C110 C109 H10F 109.0 . . ?
C110 C109 H10G 109.0 . . ?
C109 C110 H11A 108.5 . . ?
C109 C110 H11B 108.5 . . ?
H11A C110 H11B 107.5 . . ?
C111 C110 C109 114.9(4) . . ?
C111 C110 H11A 108.5 . . ?
C111 C110 H11B 108.5 . . ?
C110 C111 H11C 109.5 . . ?
C110 C111 H11D 109.5 . . ?
C110 C111 H11E 109.5 . . ?
H11C C111 H11D 109.5 . . ?
H11C C111 H11E 109.5 . . ?
H11D C111 H11E 109.5 . . ?
C59 B1 C71 111.44(15) . . ?
C59 B1 C77 114.48(15) . . ?
C65 B1 C59 103.05(15) . . ?
C65 B1 C71 114.51(15) . . ?
C65 B1 C77 113.33(16) . . ?
C71 B1 C77 100.51(15) . . ?
C89 B2 C83 100.14(14) . . ?
C95 B2 C83 111.48(15) . . ?
C95 B2 C89 114.52(16) . . ?
C101 B2 C83 115.61(16) . . ?
C101 B2 C89 113.23(16) . . ?
C101 B2 C95 102.43(15) . . ?
C1 N1 C7 111.77(15) . . ?
C1 N1 In1 112.41(12) . . ?
C1 N1 H1A 107.2(16) . . ?
C7 N1 In1 110.04(12) . . ?
C7 N1 H1A 108.3(16) . . ?
In1 N1 H1A 106.8(16) . . ?
C2 N2 In1 104.35(12) . . ?
C22 N2 C2 109.22(18) . . ?
C22 N2 In1 109.00(13) . . ?
C23 N2 C2 113.75(18) . . ?
C23 N2 C22 108.79(19) . . ?
C23 N2 In1 111.59(14) . . ?
C32 N3 C38 113.59(16) . . ?
C32 N3 In2 111.33(12) . . ?
C32 N3 H3 107.3(17) . . ?
C38 N3 In2 108.56(12) . . ?
C38 N3 H3 105.7(17) . . ?
In2 N3 H3 110.2(17) . . ?
C33 N4 In2 104.57(12) . . ?
C53 N4 C33 114.48(16) . . ?
C53 N4 In2 109.19(12) . . ?
C54 N4 C33 109.74(16) . . ?
C54 N4 C53 108.64(16) . . ?
C54 N4 In2 110.14(13) . . ?
C8 O1 In1 113.81(11) . . ?
C39 O2 In2 124.56(12) . . ?
C28 O3 In1 120.68(12) . . ?
C31 O3 C28 105.85(17) . . ?
C31 O3 In1 125.09(12) . . ?
C24 In1 N1 113.75(7) . . ?
C24 In1 N2 114.73(7) . . ?
C24 In1 O3 98.51(7) . . ?
N1 In1 O3 146.70(6) . . ?
N2 In1 N1 76.32(6) . . ?
N2 In1 O3 83.10(6) . . ?
O1 In1 C24 124.81(7) . . ?
O1 In1 N1 86.30(6) . . ?
O1 In1 N2 119.98(6) . . ?
O1 In1 O3 81.63(5) . . ?
C55 In2 N3 133.11(8) . . ?
C55 In2 N4 111.49(7) . . ?
N3 In2 N4 79.83(6) . . ?
O2 In2 C55 123.47(7) . . ?
O2 In2 N3 91.34(6) . . ?
O2 In2 N4 108.92(6) . . ?
C24 Si1 C27 111.44(10) . . ?
C25 Si1 C24 109.42(11) . . ?
C25 Si1 C27 109.34(12) . . ?
C26 Si1 C24 108.20(12) . . ?
C26 Si1 C25 108.85(13) . . ?
C26 Si1 C27 109.54(12) . . ?
C55 Si2 C56 109.80(11) . . ?
C57 Si2 C55 106.43(11) . . ?
C57 Si2 C56 110.75(13) . . ?
C58 Si2 C55 110.48(12) . . ?
C58 Si2 C56 108.77(13) . . ?
C58 Si2 C57 110.59(12) . . ?
H11F C112 H11G 109.5 . . ?
H11F C112 H11H 109.5 . . ?
H11G C112 H11H 109.5 . . ?
C113 C112 H11F 109.5 . . ?
C113 C112 H11G 109.5 . . ?
C113 C112 H11H 109.5 . . ?
C112 C113 H11I 102.1 . . ?
C112 C113 H11J 102.1 . . ?
H11I C113 H11J 104.8 . . ?
C114 C113 C112 140(3) . . ?
C114 C113 H11I 102.1 . . ?
C114 C113 H11J 102.1 . . ?
C113 C114 H11K 105.8 . . ?
C113 C114 H11L 105.8 . . ?
H11K C114 H11L 106.2 . . ?
C115 C114 C113 126(2) . . ?
C115 C114 H11K 105.8 . . ?
C115 C114 H11L 105.8 . . ?
C114 C115 H11M 111.0 . . ?
C114 C115 H11N 111.0 . . ?
H11M C115 H11N 109.0 . . ?
C116 C115 C114 103.6(19) . . ?
C116 C115 H11M 111.0 . . ?
C116 C115 H11N 111.0 . . ?
C115 C116 H11O 109.5 . . ?
C115 C116 H11P 109.5 . . ?
C115 C116 H11Q 109.5 . . ?
H11O C116 H11P 109.5 . . ?
H11O C116 H11Q 109.5 . . ?
H11P C116 H11Q 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 1.0000 . ?
C1 C2 1.536(3) . ?
C1 C6 1.522(3) . ?
C1 N1 1.498(2) . ?
C2 H2 1.0000 . ?
C2 C3 1.538(3) . ?
C2 N2 1.510(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.540(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.520(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.531(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C13 1.501(3) . ?
C7 N1 1.504(2) . ?
C8 C9 1.413(3) . ?
C8 C13 1.412(3) . ?
C8 O1 1.365(2) . ?
C9 C10 1.405(3) . ?
C9 C14 1.537(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.395(3) . ?
C11 C12 1.394(3) . ?
C11 C15 1.533(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.395(3) . ?
C14 C16 1.542(3) . ?
C14 C17 1.536(3) . ?
C14 C18 1.535(3) . ?
C15 C19 1.529(3) . ?
C15 C20 1.543(3) . ?
C15 C21 1.539(3) . ?
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 . ?
C22 N2 1.493(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 N2 1.485(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 In1 2.143(2) . ?
C24 Si1 1.874(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 Si1 1.874(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 Si1 1.871(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 Si1 1.875(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.527(3) . ?
C28 O3 1.458(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.523(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.513(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 O3 1.458(3) . ?
C32 H32 1.0000 . ?
C32 C33 1.537(3) . ?
C32 C37 1.523(3) . ?
C32 N3 1.498(3) . ?
C33 H33 1.0000 . ?
C33 C34 1.534(3) . ?
C33 N4 1.511(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.539(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.521(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.529(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C44 1.508(3) . ?
C38 N3 1.506(2) . ?
C39 C40 1.420(3) . ?
C39 C44 1.402(3) . ?
C39 O2 1.360(2) . ?
C40 C41 1.402(3) . ?
C40 C45 1.540(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.394(3) . ?
C42 C43 1.390(3) . ?
C42 C49 1.538(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.401(3) . ?
C45 C46 1.540(3) . ?
C45 C47 1.542(3) . ?
C45 C48 1.542(3) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.541(3) . ?
C49 C51 1.533(3) . ?
C49 C52 1.528(4) . ?
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 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C53 N4 1.490(3) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C54 N4 1.489(3) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 In2 2.120(2) . ?
C55 Si2 1.882(2) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C56 Si2 1.882(3) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C57 Si2 1.860(2) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C58 Si2 1.858(3) . ?
C59 C60 1.397(3) . ?
C59 C64 1.393(3) . ?
C59 B1 1.652(3) . ?
C60 C61 1.386(3) . ?
C60 F1 1.353(2) . ?
C61 C62 1.378(3) . ?
C61 F2 1.347(2) . ?
C62 C63 1.376(3) . ?
C62 F3 1.344(2) . ?
C63 C64 1.382(3) . ?
C63 F4 1.352(2) . ?
C64 F5 1.360(2) . ?
C65 C66 1.394(3) . ?
C65 C70 1.391(3) . ?
C65 B1 1.650(3) . ?
C66 C67 1.379(3) . ?
C66 F6 1.361(2) . ?
C67 C68 1.381(3) . ?
C67 F7 1.357(2) . ?
C68 C69 1.380(3) . ?
C68 F8 1.342(2) . ?
C69 C70 1.387(3) . ?
C69 F9 1.345(2) . ?
C70 F10 1.351(2) . ?
C71 C72 1.390(3) . ?
C71 C76 1.395(3) . ?
C71 B1 1.654(3) . ?
C72 C73 1.384(3) . ?
C72 F11 1.362(2) . ?
C73 C74 1.382(3) . ?
C73 F12 1.349(2) . ?
C74 C75 1.372(3) . ?
C74 F13 1.345(2) . ?
C75 C76 1.391(3) . ?
C75 F14 1.346(2) . ?
C76 F15 1.352(2) . ?
C77 C78 1.391(3) . ?
C77 C82 1.397(3) . ?
C77 B1 1.668(3) . ?
C78 C79 1.387(3) . ?
C78 F16 1.355(2) . ?
C79 C80 1.372(3) . ?
C79 F17 1.351(2) . ?
C80 C81 1.385(3) . ?
C80 F18 1.343(2) . ?
C81 C82 1.377(3) . ?
C81 F19 1.350(2) . ?
C82 F20 1.357(2) . ?
C83 C84 1.393(3) . ?
C83 C88 1.384(3) . ?
C83 B2 1.660(3) . ?
C84 C85 1.383(3) . ?
C84 F21 1.355(2) . ?
C85 C86 1.377(3) . ?
C85 F22 1.348(2) . ?
C86 C87 1.377(3) . ?
C86 F23 1.341(2) . ?
C87 C88 1.396(3) . ?
C87 F24 1.355(2) . ?
C88 F25 1.362(2) . ?
C89 C90 1.391(3) . ?
C89 C94 1.394(3) . ?
C89 B2 1.656(3) . ?
C90 C91 1.382(3) . ?
C90 F26 1.353(3) . ?
C91 C92 1.381(4) . ?
C91 F27 1.345(3) . ?
C92 C93 1.370(4) . ?
C92 F28 1.345(3) . ?
C93 C94 1.389(3) . ?
C93 F29 1.351(3) . ?
C94 F30 1.352(3) . ?
C95 C96 1.394(3) . ?
C95 C100 1.386(3) . ?
C95 B2 1.656(3) . ?
C96 C97 1.383(3) . ?
C96 F31 1.356(2) . ?
C97 C98 1.380(3) . ?
C97 F32 1.350(2) . ?
C98 C99 1.385(3) . ?
C98 F33 1.342(2) . ?
C99 C100 1.387(3) . ?
C99 F34 1.347(2) . ?
C100 F35 1.359(2) . ?
C101 C102 1.397(3) . ?
C101 C106 1.395(3) . ?
C101 B2 1.653(3) . ?
C102 C103 1.391(3) . ?
C102 F36 1.350(2) . ?
C103 C104 1.374(3) . ?
C103 F37 1.344(2) . ?
C104 C105 1.380(3) . ?
C104 F38 1.348(2) . ?
C105 C106 1.383(3) . ?
C105 F39 1.349(2) . ?
C106 F40 1.355(2) . ?
C107 H10A 0.9800 . ?
C107 H10B 0.9800 . ?
C107 H10C 0.9800 . ?
C107 C108 1.489(5) . ?
C108 H10D 0.9900 . ?
C108 H10E 0.9900 . ?
C108 C109 1.500(4) . ?
C109 H10F 0.9900 . ?
C109 H10G 0.9900 . ?
C109 C110 1.515(5) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C110 C111 1.505(5) . ?
C111 H11C 0.9800 . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
N1 In1 2.3248(17) . ?
N1 H1A 0.84(2) . ?
N2 In1 2.3076(17) . ?
N3 In2 2.2124(18) . ?
N3 H3 0.90(3) . ?
N4 In2 2.2759(17) . ?
O1 In1 2.0678(14) . ?
O2 In2 2.0355(14) . ?
O3 In1 2.3687(15) . ?
C112 H11F 0.9800 . ?
C112 H11G 0.9800 . ?
C112 H11H 0.9800 . ?
C112 C113 1.505(8) . ?
C113 H11I 0.9900 . ?
C113 H11J 0.9900 . ?
C113 C114 1.503(8) . ?
C114 H11K 0.9900 . ?
C114 H11L 0.9900 . ?
C114 C115 1.503(8) . ?
C115 H11M 0.9900 . ?
C115 H11N 0.9900 . ?
C115 C116 1.503(8) . ?
C116 H11O 0.9800 . ?
C116 H11P 0.9800 . ?
C116 H11Q 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 58.6(2) . . . . ?
C1 C2 N2 C22 -170.56(18) . . . . ?
C1 C2 N2 C23 67.7(2) . . . . ?
C1 C2 N2 In1 -54.13(18) . . . . ?
C2 C1 C6 C5 56.8(2) . . . . ?
C2 C1 N1 C7 -140.15(18) . . . . ?
C2 C1 N1 In1 -15.8(2) . . . . ?
C2 C3 C4 C5 -57.9(3) . . . . ?
C3 C2 N2 C22 64.3(2) . . . . ?
C3 C2 N2 C23 -57.5(2) . . . . ?
C3 C2 N2 In1 -179.29(15) . . . . ?
C3 C4 C5 C6 55.3(3) . . . . ?
C4 C5 C6 C1 -54.6(3) . . . . ?
C6 C1 C2 C3 -58.6(2) . . . . ?
C6 C1 C2 N2 172.87(17) . . . . ?
C6 C1 N1 C7 95.4(2) . . . . ?
C6 C1 N1 In1 -140.27(15) . . . . ?
C8 C9 C10 C11 -0.2(3) . . . . ?
C8 C9 C14 C16 56.1(2) . . . . ?
C8 C9 C14 C17 -65.1(2) . . . . ?
C8 C9 C14 C18 175.68(17) . . . . ?
C9 C8 C13 C7 179.14(17) . . . . ?
C9 C8 C13 C12 1.4(3) . . . . ?
C9 C8 O1 In1 -115.06(16) . . . . ?
C9 C10 C11 C12 0.9(3) . . . . ?
C9 C10 C11 C15 -177.91(17) . . . . ?
C10 C9 C14 C16 -122.86(19) . . . . ?
C10 C9 C14 C17 116.00(19) . . . . ?
C10 C9 C14 C18 -3.3(2) . . . . ?
C10 C11 C12 C13 -0.4(3) . . . . ?
C10 C11 C15 C19 4.2(3) . . . . ?
C10 C11 C15 C20 -116.4(2) . . . . ?
C10 C11 C15 C21 123.96(19) . . . . ?
C11 C12 C13 C7 -178.41(17) . . . . ?
C11 C12 C13 C8 -0.7(3) . . . . ?
C12 C11 C15 C19 -174.58(17) . . . . ?
C12 C11 C15 C20 64.9(2) . . . . ?
C12 C11 C15 C21 -54.8(2) . . . . ?
C13 C7 N1 C1 -176.12(17) . . . . ?
C13 C7 N1 In1 58.24(18) . . . . ?
C13 C8 C9 C10 -0.9(3) . . . . ?
C13 C8 C9 C14 -179.90(17) . . . . ?
C13 C8 O1 In1 65.12(18) . . . . ?
C14 C9 C10 C11 178.78(17) . . . . ?
C15 C11 C12 C13 178.42(17) . . . . ?
C28 C29 C30 C31 -21.9(3) . . . . ?
C29 C28 O3 C31 26.7(2) . . . . ?
C29 C28 O3 In1 176.34(12) . . . . ?
C29 C30 C31 O3 38.3(2) . . . . ?
C30 C31 O3 C28 -40.7(2) . . . . ?
C30 C31 O3 In1 171.38(14) . . . . ?
C32 C33 C34 C35 -56.2(2) . . . . ?
C32 C33 N4 C53 -71.5(2) . . . . ?
C32 C33 N4 C54 166.07(17) . . . . ?
C32 C33 N4 In2 47.96(17) . . . . ?
C33 C32 C37 C36 -54.3(2) . . . . ?
C33 C32 N3 C38 153.40(17) . . . . ?
C33 C32 N3 In2 30.49(19) . . . . ?
C33 C34 C35 C36 57.9(3) . . . . ?
C34 C33 N4 C53 54.1(2) . . . . ?
C34 C33 N4 C54 -68.4(2) . . . . ?
C34 C33 N4 In2 173.52(15) . . . . ?
C34 C35 C36 C37 -57.3(3) . . . . ?
C35 C36 C37 C32 55.8(3) . . . . ?
C37 C32 C33 C34 54.5(2) . . . . ?
C37 C32 C33 N4 -178.01(16) . . . . ?
C37 C32 N3 C38 -82.5(2) . . . . ?
C37 C32 N3 In2 154.57(14) . . . . ?
C39 C40 C41 C42 0.3(3) . . . . ?
C39 C40 C45 C46 60.2(3) . . . . ?
C39 C40 C45 C47 -61.5(3) . . . . ?
C39 C40 C45 C48 179.9(2) . . . . ?
C40 C39 C44 C38 -169.11(18) . . . . ?
C40 C39 C44 C43 3.5(3) . . . . ?
C40 C39 O2 In2 -144.24(15) . . . . ?
C40 C41 C42 C43 1.8(3) . . . . ?
C40 C41 C42 C49 178.14(19) . . . . ?
C41 C40 C45 C46 -123.1(2) . . . . ?
C41 C40 C45 C47 115.3(2) . . . . ?
C41 C40 C45 C48 -3.3(3) . . . . ?
C41 C42 C43 C44 -1.2(3) . . . . ?
C41 C42 C49 C50 52.5(3) . . . . ?
C41 C42 C49 C51 -67.3(3) . . . . ?
C41 C42 C49 C52 172.1(2) . . . . ?
C42 C43 C44 C38 171.41(18) . . . . ?
C42 C43 C44 C39 -1.4(3) . . . . ?
C43 C42 C49 C50 -131.3(2) . . . . ?
C43 C42 C49 C51 108.8(3) . . . . ?
C43 C42 C49 C52 -11.7(3) . . . . ?
C44 C38 N3 C32 -62.1(2) . . . . ?
C44 C38 N3 In2 62.35(18) . . . . ?
C44 C39 C40 C41 -2.9(3) . . . . ?
C44 C39 C40 C45 174.00(19) . . . . ?
C44 C39 O2 In2 39.0(2) . . . . ?
C45 C40 C41 C42 -176.7(2) . . . . ?
C49 C42 C43 C44 -177.46(19) . . . . ?
C59 C60 C61 C62 0.1(3) . . . . ?
C59 C60 C61 F2 -179.11(18) . . . . ?
C60 C59 C64 C63 3.2(3) . . . . ?
C60 C59 C64 F5 -177.35(16) . . . . ?
C60 C59 B1 C65 107.0(2) . . . . ?
C60 C59 B1 C71 -16.3(3) . . . . ?
C60 C59 B1 C77 -129.5(2) . . . . ?
C60 C61 C62 C63 -0.2(3) . . . . ?
C60 C61 C62 F3 -177.77(18) . . . . ?
C61 C62 C63 C64 1.7(3) . . . . ?
C61 C62 C63 F4 -177.00(18) . . . . ?
C62 C63 C64 C59 -3.4(3) . . . . ?
C62 C63 C64 F5 177.09(17) . . . . ?
C64 C59 C60 C61 -1.5(3) . . . . ?
C64 C59 C60 F1 178.60(17) . . . . ?
C64 C59 B1 C65 -66.5(2) . . . . ?
C64 C59 B1 C71 170.18(17) . . . . ?
C64 C59 B1 C77 57.0(2) . . . . ?
C65 C66 C67 C68 -0.4(3) . . . . ?
C65 C66 C67 F7 -179.42(18) . . . . ?
C66 C65 C70 C69 -1.3(3) . . . . ?
C66 C65 C70 F10 177.31(17) . . . . ?
C66 C65 B1 C59 -62.4(2) . . . . ?
C66 C65 B1 C71 58.8(2) . . . . ?
C66 C65 B1 C77 173.34(17) . . . . ?
C66 C67 C68 C69 -0.2(3) . . . . ?
C66 C67 C68 F8 179.72(18) . . . . ?
C67 C68 C69 C70 0.0(3) . . . . ?
C67 C68 C69 F9 -179.38(18) . . . . ?
C68 C69 C70 C65 0.8(3) . . . . ?
C68 C69 C70 F10 -177.90(18) . . . . ?
C70 C65 C66 C67 1.1(3) . . . . ?
C70 C65 C66 F6 -178.26(17) . . . . ?
C70 C65 B1 C59 109.6(2) . . . . ?
C70 C65 B1 C71 -129.2(2) . . . . ?
C70 C65 B1 C77 -14.7(3) . . . . ?
C71 C72 C73 C74 0.3(3) . . . . ?
C71 C72 C73 F12 -179.96(18) . . . . ?
C72 C71 C76 C75 1.8(3) . . . . ?
C72 C71 C76 F15 -177.53(17) . . . . ?
C72 C71 B1 C59 -56.8(2) . . . . ?
C72 C71 B1 C65 -173.26(17) . . . . ?
C72 C71 B1 C77 64.9(2) . . . . ?
C72 C73 C74 C75 1.1(3) . . . . ?
C72 C73 C74 F13 179.94(18) . . . . ?
C73 C74 C75 C76 -1.0(3) . . . . ?
C73 C74 C75 F14 177.58(18) . . . . ?
C74 C75 C76 C71 -0.5(3) . . . . ?
C74 C75 C76 F15 178.82(18) . . . . ?
C76 C71 C72 C73 -1.7(3) . . . . ?
C76 C71 C72 F11 179.37(16) . . . . ?
C76 C71 B1 C59 129.2(2) . . . . ?
C76 C71 B1 C65 12.7(3) . . . . ?
C76 C71 B1 C77 -109.1(2) . . . . ?
C77 C78 C79 C80 -2.4(3) . . . . ?
C77 C78 C79 F17 179.38(18) . . . . ?
C78 C77 C82 C81 1.4(3) . . . . ?
C78 C77 C82 F20 -179.97(16) . . . . ?
C78 C77 B1 C59 9.8(3) . . . . ?
C78 C77 B1 C65 127.6(2) . . . . ?
C78 C77 B1 C71 -109.7(2) . . . . ?
C78 C79 C80 C81 2.1(3) . . . . ?
C78 C79 C80 F18 -177.15(17) . . . . ?
C79 C80 C81 C82 -0.1(3) . . . . ?
C79 C80 C81 F19 -178.92(17) . . . . ?
C80 C81 C82 C77 -1.7(3) . . . . ?
C80 C81 C82 F20 179.64(17) . . . . ?
C82 C77 C78 C79 0.6(3) . . . . ?
C82 C77 C78 F16 -177.97(16) . . . . ?
C82 C77 B1 C59 179.73(17) . . . . ?
C82 C77 B1 C65 -62.5(2) . . . . ?
C82 C77 B1 C71 60.2(2) . . . . ?
C83 C84 C85 C86 1.3(3) . . . . ?
C83 C84 C85 F22 -179.25(18) . . . . ?
C84 C83 C88 C87 0.6(3) . . . . ?
C84 C83 C88 F25 -179.80(16) . . . . ?
C84 C83 B2 C89 68.8(2) . . . . ?
C84 C83 B2 C95 -52.7(2) . . . . ?
C84 C83 B2 C101 -169.17(17) . . . . ?
C84 C85 C86 C87 0.3(3) . . . . ?
C84 C85 C86 F23 179.13(18) . . . . ?
C85 C86 C87 C88 -1.3(3) . . . . ?
C85 C86 C87 F24 179.03(18) . . . . ?
C86 C87 C88 C83 0.8(3) . . . . ?
C86 C87 C88 F25 -178.78(17) . . . . ?
C88 C83 C84 C85 -1.7(3) . . . . ?
C88 C83 C84 F21 178.24(16) . . . . ?
C88 C83 B2 C89 -103.7(2) . . . . ?
C88 C83 B2 C95 134.78(19) . . . . ?
C88 C83 B2 C101 18.3(3) . . . . ?
C89 C90 C91 C92 2.1(3) . . . . ?
C89 C90 C91 F27 180.0(2) . . . . ?
C90 C89 C94 C93 0.1(3) . . . . ?
C90 C89 C94 F30 -179.95(17) . . . . ?
C90 C89 B2 C83 69.7(2) . . . . ?
C90 C89 B2 C95 -170.95(17) . . . . ?
C90 C89 B2 C101 -54.0(2) . . . . ?
C90 C91 C92 C93 -0.4(4) . . . . ?
C90 C91 C92 F28 178.6(2) . . . . ?
C91 C92 C93 C94 -1.3(3) . . . . ?
C91 C92 C93 F29 179.1(2) . . . . ?
C92 C93 C94 C89 1.5(3) . . . . ?
C92 C93 C94 F30 -178.49(19) . . . . ?
C94 C89 C90 C91 -1.9(3) . . . . ?
C94 C89 C90 F26 177.11(17) . . . . ?
C94 C89 B2 C83 -101.3(2) . . . . ?
C94 C89 B2 C95 18.0(3) . . . . ?
C94 C89 B2 C101 135.0(2) . . . . ?
C95 C96 C97 C98 -3.2(3) . . . . ?
C95 C96 C97 F32 176.91(18) . . . . ?
C96 C95 C100 C99 -3.5(3) . . . . ?
C96 C95 C100 F35 176.89(17) . . . . ?
C96 C95 B2 C83 163.95(17) . . . . ?
C96 C95 B2 C89 51.2(2) . . . . ?
C96 C95 B2 C101 -71.8(2) . . . . ?
C96 C97 C98 C99 0.0(3) . . . . ?
C96 C97 C98 F33 180.0(2) . . . . ?
C97 C98 C99 C100 1.2(3) . . . . ?
C97 C98 C99 F34 -179.67(19) . . . . ?
C98 C99 C100 C95 0.7(3) . . . . ?
C98 C99 C100 F35 -179.64(19) . . . . ?
C100 C95 C96 C97 4.8(3) . . . . ?
C100 C95 C96 F31 -176.12(17) . . . . ?
C100 C95 B2 C83 -20.4(3) . . . . ?
C100 C95 B2 C89 -133.2(2) . . . . ?
C100 C95 B2 C101 103.8(2) . . . . ?
C101 C102 C103 C104 1.7(3) . . . . ?
C101 C102 C103 F37 179.01(18) . . . . ?
C102 C101 C106 C105 -0.1(3) . . . . ?
C102 C101 C106 F40 -179.35(17) . . . . ?
C102 C101 B2 C83 -133.5(2) . . . . ?
C102 C101 B2 C89 -18.8(3) . . . . ?
C102 C101 B2 C95 105.1(2) . . . . ?
C102 C103 C104 C105 -1.6(3) . . . . ?
C102 C103 C104 F38 176.95(18) . . . . ?
C103 C104 C105 C106 0.8(3) . . . . ?
C103 C104 C105 F39 179.96(18) . . . . ?
C104 C105 C106 C101 0.1(3) . . . . ?
C104 C105 C106 F40 179.34(17) . . . . ?
C106 C101 C102 C103 -0.8(3) . . . . ?
C106 C101 C102 F36 177.29(17) . . . . ?
C106 C101 B2 C83 57.0(2) . . . . ?
C106 C101 B2 C89 171.75(17) . . . . ?
C106 C101 B2 C95 -64.4(2) . . . . ?
C107 C108 C109 C110 177.7(4) . . . . ?
C108 C109 C110 C111 179.0(4) . . . . ?
B1 C59 C60 C61 -175.42(19) . . . . ?
B1 C59 C60 F1 4.7(3) . . . . ?
B1 C59 C64 C63 177.51(18) . . . . ?
B1 C59 C64 F5 -3.0(3) . . . . ?
B1 C65 C66 C67 174.09(18) . . . . ?
B1 C65 C66 F6 -5.3(3) . . . . ?
B1 C65 C70 C69 -173.74(19) . . . . ?
B1 C65 C70 F10 4.9(3) . . . . ?
B1 C71 C72 C73 -176.54(18) . . . . ?
B1 C71 C72 F11 4.5(3) . . . . ?
B1 C71 C76 C75 176.07(19) . . . . ?
B1 C71 C76 F15 -3.3(3) . . . . ?
B1 C77 C78 C79 171.05(19) . . . . ?
B1 C77 C78 F16 -7.6(3) . . . . ?
B1 C77 C82 C81 -169.96(18) . . . . ?
B1 C77 C82 F20 8.6(3) . . . . ?
B2 C83 C84 C85 -175.19(18) . . . . ?
B2 C83 C84 F21 4.7(3) . . . . ?
B2 C83 C88 C87 173.46(18) . . . . ?
B2 C83 C88 F25 -6.9(3) . . . . ?
B2 C89 C90 C91 -174.0(2) . . . . ?
B2 C89 C90 F26 5.0(3) . . . . ?
B2 C89 C94 C93 171.43(19) . . . . ?
B2 C89 C94 F30 -8.6(3) . . . . ?
B2 C95 C96 C97 -179.08(19) . . . . ?
B2 C95 C96 F31 0.0(3) . . . . ?
B2 C95 C100 C99 -179.37(19) . . . . ?
B2 C95 C100 F35 1.0(3) . . . . ?
B2 C101 C102 C103 -170.80(19) . . . . ?
B2 C101 C102 F36 7.2(3) . . . . ?
B2 C101 C106 C105 170.66(18) . . . . ?
B2 C101 C106 F40 -8.6(3) . . . . ?
N1 C1 C2 C3 176.56(18) . . . . ?
N1 C1 C2 N2 48.0(2) . . . . ?
N1 C1 C6 C5 -178.90(18) . . . . ?
N1 C7 C13 C8 -68.0(2) . . . . ?
N1 C7 C13 C12 109.7(2) . . . . ?
N2 C2 C3 C4 -174.89(18) . . . . ?
N3 C32 C33 C34 178.30(17) . . . . ?
N3 C32 C33 N4 -54.2(2) . . . . ?
N3 C32 C37 C36 -177.42(18) . . . . ?
N3 C38 C44 C39 -65.4(2) . . . . ?
N3 C38 C44 C43 121.79(19) . . . . ?
N4 C33 C34 C35 178.41(18) . . . . ?
O1 C8 C9 C10 179.25(16) . . . . ?
O1 C8 C9 C14 0.3(3) . . . . ?
O1 C8 C13 C7 -1.0(3) . . . . ?
O1 C8 C13 C12 -178.76(17) . . . . ?
O2 C39 C40 C41 -179.65(18) . . . . ?
O2 C39 C40 C45 -2.7(3) . . . . ?
O2 C39 C44 C38 7.6(3) . . . . ?
O2 C39 C44 C43 -179.74(18) . . . . ?
O3 C28 C29 C30 -2.1(2) . . . . ?
F1 C60 C61 C62 -179.99(18) . . . . ?
F1 C60 C61 F2 0.8(3) . . . . ?
F2 C61 C62 C63 179.06(18) . . . . ?
F2 C61 C62 F3 1.5(3) . . . . ?
F3 C62 C63 C64 179.28(18) . . . . ?
F3 C62 C63 F4 0.6(3) . . . . ?
F4 C63 C64 C59 175.27(17) . . . . ?
F4 C63 C64 F5 -4.2(3) . . . . ?
F6 C66 C67 C68 178.98(18) . . . . ?
F6 C66 C67 F7 0.0(3) . . . . ?
F7 C67 C68 C69 178.81(18) . . . . ?
F7 C67 C68 F8 -1.3(3) . . . . ?
F8 C68 C69 C70 -179.89(18) . . . . ?
F8 C68 C69 F9 0.7(3) . . . . ?
F9 C69 C70 C65 -179.80(18) . . . . ?
F9 C69 C70 F10 1.5(3) . . . . ?
F11 C72 C73 C74 179.27(18) . . . . ?
F11 C72 C73 F12 -1.0(3) . . . . ?
F12 C73 C74 C75 -178.62(19) . . . . ?
F12 C73 C74 F13 0.2(3) . . . . ?
F13 C74 C75 C76 -179.79(19) . . . . ?
F13 C74 C75 F14 -1.2(3) . . . . ?
F14 C75 C76 C71 -179.12(18) . . . . ?
F14 C75 C76 F15 0.2(3) . . . . ?
F16 C78 C79 C80 176.27(17) . . . . ?
F16 C78 C79 F17 -1.9(3) . . . . ?
F17 C79 C80 C81 -179.72(17) . . . . ?
F17 C79 C80 F18 1.1(3) . . . . ?
F18 C80 C81 C82 179.09(17) . . . . ?
F18 C80 C81 F19 0.3(3) . . . . ?
F19 C81 C82 C77 177.05(17) . . . . ?
F19 C81 C82 F20 -1.6(3) . . . . ?
F21 C84 C85 C86 -178.64(17) . . . . ?
F21 C84 C85 F22 0.8(3) . . . . ?
F22 C85 C86 C87 -179.17(18) . . . . ?
F22 C85 C86 F23 -0.3(3) . . . . ?
F23 C86 C87 C88 179.88(18) . . . . ?
F23 C86 C87 F24 0.2(3) . . . . ?
F24 C87 C88 C83 -179.49(17) . . . . ?
F24 C87 C88 F25 0.9(3) . . . . ?
F26 C90 C91 C92 -176.9(2) . . . . ?
F26 C90 C91 F27 0.9(3) . . . . ?
F27 C91 C92 C93 -178.3(2) . . . . ?
F27 C91 C92 F28 0.7(4) . . . . ?
F28 C92 C93 C94 179.7(2) . . . . ?
F28 C92 C93 F29 0.1(3) . . . . ?
F29 C93 C94 C89 -178.94(18) . . . . ?
F29 C93 C94 F30 1.1(3) . . . . ?
F31 C96 C97 C98 177.67(18) . . . . ?
F31 C96 C97 F32 -2.2(3) . . . . ?
F32 C97 C98 C99 179.87(19) . . . . ?
F32 C97 C98 F33 -0.1(3) . . . . ?
F33 C98 C99 C100 -178.84(19) . . . . ?
F33 C98 C99 F34 0.3(3) . . . . ?
F34 C99 C100 C95 -178.42(19) . . . . ?
F34 C99 C100 F35 1.2(3) . . . . ?
F36 C102 C103 C104 -176.47(18) . . . . ?
F36 C102 C103 F37 0.9(3) . . . . ?
F37 C103 C104 C105 -178.97(18) . . . . ?
F37 C103 C104 F38 -0.4(3) . . . . ?
F38 C104 C105 C106 -177.80(18) . . . . ?
F38 C104 C105 F39 1.4(3) . . . . ?
F39 C105 C106 C101 -179.04(18) . . . . ?
F39 C105 C106 F40 0.2(3) . . . . ?
In1 C24 Si1 C25 -68.26(14) . . . . ?
In1 C24 Si1 C26 173.27(13) . . . . ?
In1 C24 Si1 C27 52.78(16) . . . . ?
In2 C55 Si2 C56 -57.74(14) . . . . ?
In2 C55 Si2 C57 62.18(14) . . . . ?
In2 C55 Si2 C58 -177.71(12) . . . . ?
C112 C113 C114 C115 178(3) . . . . ?
C113 C114 C115 C116 57(3) . . . . ?
