#------------------------------------------------------------------------------
#$Date: 2024-01-06 09:23:42 +0200 (Sat, 06 Jan 2024) $
#$Revision: 288746 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/03/1570322.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_1570322
loop_
_publ_author_name
'Peddi, Balakrishna'
'Khan, Souvik'
'Gonnade, Rajesh G.'
'Yildiz, Cem B.'
'Majumdar, Moumita'
_publ_section_title
;
 Intramolecular donor-stabilized tetra-coordinated germanium(iv)
 di-cations and their Lewis acidic properties.
;
_journal_issue                   47
_journal_name_full               'Chemical science'
_journal_page_first              13755
_journal_page_last               13764
_journal_paper_doi               10.1039/d3sc03717g
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C56 H44 Ge O2 P2, 2(C F3 O3 S)'
_chemical_formula_sum            'C58.01 H44 F6.03 Ge O8.03 P2 S2.01'
_chemical_formula_weight         1183.29
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-04-15 deposited with the CCDC.	2023-11-16 downloaded from the CCDC.
;
_cell_angle_alpha                105.270(13)
_cell_angle_beta                 93.870(14)
_cell_angle_gamma                100.521(14)
_cell_formula_units_Z            2
_cell_length_a                   9.896(5)
_cell_length_b                   15.315(8)
_cell_length_c                   17.580(8)
_cell_measurement_reflns_used    2115
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      2.28
_cell_measurement_theta_min      19.36
_cell_volume                     2508(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1357
_diffrn_reflns_av_unetI/netI     0.1683
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28610
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.243
_diffrn_reflns_theta_min         1.409
_exptl_absorpt_coefficient_mu    0.840
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker,2016/2)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_description       block
_exptl_crystal_F_000             1210
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_refine_diff_density_max         2.090
_refine_diff_density_min         -1.189
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     768
_refine_ls_number_reflns         8911
_refine_ls_number_restraints     654
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.1962
_refine_ls_R_factor_gt           0.1035
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1702P)²+5.8403P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2554
_refine_ls_wR_factor_ref         0.3296
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4488
_reflns_number_total             8911
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc03717g2.cif
_cod_data_source_block           mo_ba_xcrystal_0m_a
_cod_depositor_comments
'Adding full bibliography for 1570312--1570327.cif.'
_cod_database_code               1570322
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.899
_shelx_estimated_absorpt_t_max   0.936
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
Ge1 Ge 0.62794(10) 0.78884(7) 0.34129(6) 0.0312(3) Uani 1 1 d . . . . .
P1 P 0.5368(2) 0.74464(18) 0.13360(14) 0.0300(6) Uani 1 1 d . . . . .
P2 P 0.5904(3) 0.61115(18) 0.38687(15) 0.0325(6) Uani 1 1 d . . . . .
O1 O 0.7224(6) 0.8039(5) 0.2637(4) 0.0346(16) Uani 1 1 d . . . . .
O2 O 0.6135(7) 0.6612(5) 0.3208(4) 0.0412(18) Uani 1 1 d . . . . .
C1 C 0.4386(9) 0.7995(6) 0.3269(5) 0.030(2) Uani 1 1 d . . . . .
C2 C 0.7367(9) 0.8320(7) 0.4439(6) 0.034(2) Uani 1 1 d . . . . .
C3 C 0.6702(10) 0.8400(7) 0.2041(5) 0.033(2) Uani 1 1 d . . . . .
H3 H 0.620924 0.889030 0.230676 0.039 Uiso 1 1 calc R U . . .
C4 C 0.3884(10) 0.8263(6) 0.3992(6) 0.031(2) Uani 1 1 d . . . . .
H4 H 0.453721 0.854914 0.445200 0.037 Uiso 1 1 calc R U . . .
C5 C 0.2466(9) 0.8139(7) 0.4090(6) 0.034(2) Uani 1 1 d . . . . .
H5 H 0.215760 0.836665 0.459025 0.041 Uiso 1 1 calc R U . . .
C6 C 0.1554(9) 0.7671(7) 0.3421(6) 0.035(2) Uani 1 1 d . . . . .
C7 C 0.0964(9) 0.6871(7) 0.2080(6) 0.039(3) Uani 1 1 d . . . . .
C8 C 0.1261(10) 0.6590(7) 0.1324(6) 0.040(3) Uani 1 1 d . . . . .
H8 H 0.054756 0.624278 0.090912 0.048 Uiso 1 1 calc R U . . .
C9 C 0.2610(10) 0.6809(7) 0.1158(6) 0.038(2) Uani 1 1 d . . . . .
H9 H 0.278294 0.663073 0.061947 0.045 Uiso 1 1 calc R U . . .
C10 C 0.3732(9) 0.7279(7) 0.1738(5) 0.031(2) Uani 1 1 d . . . . .
C11 C 0.3470(9) 0.7589(6) 0.2554(6) 0.031(2) Uani 1 1 d . . . . .
C12 C 0.2065(9) 0.7406(7) 0.2681(6) 0.032(2) Uani 1 1 d . . . . .
C13 C -0.0005(11) 0.7350(8) 0.3317(6) 0.048(3) Uani 1 1 d . . . . .
H13A H -0.047169 0.787861 0.336630 0.058 Uiso 1 1 calc R U . . .
H13B H -0.030233 0.702420 0.371358 0.058 Uiso 1 1 calc R U . . .
C14 C -0.0327(10) 0.6676(8) 0.2454(6) 0.044(3) Uani 1 1 d . . . . .
H14A H -0.054055 0.602350 0.246698 0.053 Uiso 1 1 calc R U . . .
H14B H -0.112358 0.680004 0.215686 0.053 Uiso 1 1 calc R U . . .
C15 C 0.7924(10) 0.9255(7) 0.4729(6) 0.040(3) Uani 1 1 d . . . . .
H15 H 0.772275 0.965968 0.442961 0.048 Uiso 1 1 calc R U . . .
C16 C 0.8789(12) 0.9626(7) 0.5464(6) 0.049(3) Uani 1 1 d . . . . .
H16 H 0.912610 1.027549 0.565937 0.059 Uiso 1 1 calc R U . . .
C17 C 0.9138(10) 0.9070(7) 0.5885(6) 0.040(3) Uani 1 1 d . . . . .
C18 C 0.9018(10) 0.7617(8) 0.6107(6) 0.043(3) Uani 1 1 d . . . . .
C19 C 0.8517(10) 0.6673(7) 0.5910(6) 0.040(3) Uani 1 1 d . . . . .
H19 H 0.879445 0.631851 0.623886 0.048 Uiso 1 1 calc R U . . .
C20 C 0.7583(9) 0.6242(7) 0.5208(6) 0.033(2) Uani 1 1 d . . . . .
H20 H 0.724164 0.559285 0.507752 0.039 Uiso 1 1 calc R U . . .
C21 C 0.7148(9) 0.6712(7) 0.4709(6) 0.033(2) Uani 1 1 d . . . . .
C22 C 0.7655(9) 0.7699(6) 0.4874(5) 0.029(2) Uani 1 1 d . . . . .
C23 C 0.8583(10) 0.8111(7) 0.5585(5) 0.033(2) Uani 1 1 d . . . . .
C24 C 1.0021(12) 0.9242(8) 0.6651(6) 0.050(3) Uani 1 1 d . . . . .
H24A H 0.966856 0.965974 0.708739 0.060 Uiso 1 1 calc R U . . .
H24B H 1.098791 0.952763 0.661517 0.060 Uiso 1 1 calc R U . . .
C25 C 0.9948(12) 0.8282(8) 0.6798(7) 0.053(3) Uani 1 1 d . . . . .
H25A H 1.087875 0.813238 0.682515 0.064 Uiso 1 1 calc R U . . .
H25B H 0.956277 0.826665 0.730127 0.064 Uiso 1 1 calc R U . . .
C26 C 0.5909(10) 0.6355(7) 0.1135(6) 0.036(2) Uani 1 1 d . . . . .
C27 C 0.7118(9) 0.6237(8) 0.0760(6) 0.039(3) Uani 1 1 d . . . . .
H27 H 0.763146 0.672449 0.059065 0.047 Uiso 1 1 calc R U . . .
C28 C 0.7541(11) 0.5391(8) 0.0643(6) 0.047(3) Uani 1 1 d . . . . .
H28 H 0.832999 0.529758 0.037823 0.057 Uiso 1 1 calc R U . . .
C29 C 0.6819(12) 0.4692(8) 0.0910(7) 0.050(3) Uani 1 1 d . . . . .
H29 H 0.713647 0.413171 0.084954 0.060 Uiso 1 1 calc R U . . .
C30 C 0.5630(13) 0.4808(8) 0.1268(7) 0.052(3) Uani 1 1 d . . . . .
H30 H 0.511962 0.431834 0.143615 0.062 Uiso 1 1 calc R U . . .
C31 C 0.5184(12) 0.5638(7) 0.1380(6) 0.045(3) Uani 1 1 d . . . . .
H31 H 0.437210 0.571287 0.162831 0.054 Uiso 1 1 calc R U . . .
C32 C 0.5082(10) 0.7830(7) 0.0451(6) 0.035(2) Uani 1 1 d . . . . .
C33 C 0.4292(11) 0.8500(8) 0.0481(7) 0.049(3) Uani 1 1 d . . . . .
H33 H 0.386087 0.871774 0.094064 0.059 Uiso 1 1 calc R U . . .
C34 C 0.4140(12) 0.8842(9) -0.0161(7) 0.055(3) Uani 1 1 d . . . . .
H34 H 0.359714 0.929611 -0.014960 0.066 Uiso 1 1 calc R U . . .
C35 C 0.4789(13) 0.8520(9) -0.0830(7) 0.054(3) Uani 1 1 d . . . . .
H35 H 0.469835 0.875847 -0.127441 0.065 Uiso 1 1 calc R U . . .
C36 C 0.5550(13) 0.7866(9) -0.0842(7) 0.058(3) Uani 1 1 d . . . . .
H36 H 0.598301 0.764502 -0.130027 0.070 Uiso 1 1 calc R U . . .
C37 C 0.5708(10) 0.7516(8) -0.0205(6) 0.041(3) Uani 1 1 d . . . . .
H37 H 0.624739 0.705901 -0.022203 0.049 Uiso 1 1 calc R U . . .
C38 C 0.4192(10) 0.6076(6) 0.4135(6) 0.034(2) Uani 1 1 d . . . . .
C39 C 0.3057(10) 0.5660(7) 0.3559(6) 0.037(2) Uani 1 1 d . . . . .
H39 H 0.319086 0.541083 0.302138 0.044 Uiso 1 1 calc R U . . .
C40 C 0.1755(11) 0.5615(8) 0.3771(7) 0.045(3) Uani 1 1 d . . . . .
H40 H 0.098572 0.532059 0.337645 0.054 Uiso 1 1 calc R U . . .
C41 C 0.1523(11) 0.5983(8) 0.4542(7) 0.048(3) Uani 1 1 d . . . . .
H41 H 0.060300 0.593676 0.467443 0.058 Uiso 1 1 calc R U . . .
C42 C 0.2622(11) 0.6417(8) 0.5118(6) 0.043(3) Uani 1 1 d . . . . .
H42 H 0.247116 0.668271 0.565009 0.052 Uiso 1 1 calc R U . . .
C43 C 0.3958(11) 0.6461(7) 0.4912(6) 0.038(2) Uani 1 1 d . . . . .
H43 H 0.472364 0.675982 0.530804 0.045 Uiso 1 1 calc R U . . .
C44 C 0.6198(10) 0.4972(6) 0.3457(5) 0.033(2) Uani 1 1 d . . . . .
C45 C 0.7449(10) 0.4885(8) 0.3217(6) 0.045(3) Uani 1 1 d . . . . .
H45 H 0.816148 0.541984 0.329525 0.054 Uiso 1 1 calc R U . . .
C46 C 0.7694(13) 0.4010(9) 0.2854(7) 0.054(3) Uani 1 1 d . . . . .
H46 H 0.857805 0.394821 0.269420 0.065 Uiso 1 1 calc R U . . .
C47 C 0.6694(12) 0.3264(9) 0.2732(7) 0.051(3) Uani 1 1 d . . . . .
H47 H 0.686718 0.267537 0.247147 0.061 Uiso 1 1 calc R U . . .
C48 C 0.5418(12) 0.3322(8) 0.2971(7) 0.051(3) Uani 1 1 d . . . . .
H48 H 0.472542 0.277618 0.288640 0.061 Uiso 1 1 calc R U . . .
C49 C 0.5132(11) 0.4184(7) 0.3341(6) 0.045(3) Uani 1 1 d . . . . .
H49 H 0.425056 0.423681 0.350905 0.054 Uiso 1 1 calc R U . . .
C50 C 0.7850(10) 0.8853(7) 0.1673(6) 0.035(2) Uani 1 1 d . . . . .
C51 C 0.7788(12) 0.9653(7) 0.1457(6) 0.045(3) Uani 1 1 d . . . . .
H51 H 0.694659 0.986836 0.147290 0.054 Uiso 1 1 calc R U . . .
C52 C 0.8891(12) 1.0138(8) 0.1222(7) 0.050(3) Uani 1 1 d . . . . .
H52 H 0.881617 1.069358 0.109422 0.060 Uiso 1 1 calc R U . . .
C53 C 1.0123(14) 0.9834(9) 0.1168(7) 0.058(3) Uani 1 1 d . . . . .
C54 C 1.0195(11) 0.9005(8) 0.1352(7) 0.050(3) Uani 1 1 d . . . . .
H54 H 1.101812 0.876873 0.129940 0.060 Uiso 1 1 calc R U . . .
C55 C 0.9076(10) 0.8530(7) 0.1609(6) 0.045(3) Uani 1 1 d . . . . .
H55 H 0.914374 0.797739 0.174432 0.054 Uiso 1 1 calc R U . . .
C56 C 1.1424(13) 1.0363(10) 0.0946(8) 0.073(4) Uani 1 1 d . . . . .
H56A H 1.184440 0.993130 0.056629 0.109 Uiso 1 1 calc R U . . .
H56B H 1.208504 1.066711 0.142457 0.109 Uiso 1 1 calc R U . . .
H56C H 1.118153 1.083051 0.070430 0.109 Uiso 1 1 calc R U . . .
C1_1 C 0.9709(18) 0.7083(12) 0.8879(11) 0.075(5) Uani 0.506(4) 1 d D U P A 1
F1_1 F 0.920(3) 0.7616(15) 0.9472(13) 0.113(7) Uani 0.506(4) 1 d D U P A 1
F2_1 F 1.1092(16) 0.7283(14) 0.9002(13) 0.099(6) Uani 0.506(4) 1 d D U P A 1
F3_1 F 0.933(2) 0.7339(14) 0.8249(11) 0.125(6) Uani 0.506(4) 1 d D U P A 1
S1_1 S 0.9114(5) 0.5896(4) 0.8755(3) 0.0399(14) Uani 0.506(4) 1 d D U P A 1
O1_1 O 0.7658(13) 0.5724(18) 0.8663(15) 0.086(7) Uani 0.506(4) 1 d D U P A 1
O2_1 O 0.9760(16) 0.5764(11) 0.9452(8) 0.062(4) Uani 0.506(4) 1 d D U P A 1
O3_1 O 0.9643(17) 0.5445(10) 0.8068(8) 0.060(4) Uani 0.506(4) 1 d D U P A 1
C1_2 C 0.0026(19) 0.3052(12) 0.0936(11) 0.086(6) Uani 0.506(4) 1 d D U P A 2
F1_2 F -0.039(2) 0.3642(15) 0.0594(13) 0.138(7) Uani 0.506(4) 1 d D U P A 2
F2_2 F -0.0884(19) 0.2587(15) 0.1285(13) 0.102(7) Uani 0.506(4) 1 d D U P A 2
F3_2 F 0.038(3) 0.2422(16) 0.0353(12) 0.122(8) Uani 0.506(4) 1 d D U P A 2
S1_2 S 0.1419(7) 0.3666(5) 0.1676(4) 0.074(2) Uani 0.506(4) 1 d D U P A 2
O1_2 O 0.243(2) 0.4030(18) 0.1252(16) 0.100(8) Uani 0.506(4) 1 d D U P A 2
O2_2 O 0.081(2) 0.4305(15) 0.2203(13) 0.113(8) Uani 0.506(4) 1 d D U P A 2
O3_2 O 0.174(2) 0.2921(13) 0.1950(13) 0.104(6) Uani 0.506(4) 1 d D U P A 2
C1_3 C 0.5979(14) 0.9607(9) 0.7054(8) 0.090(4) Uani 1 1 d D U . B 1
F1_3 F 0.6611(9) 0.8922(6) 0.7105(7) 0.115(3) Uani 1 1 d D U . B 1
F2_3 F 0.6022(12) 1.0195(8) 0.7794(7) 0.152(4) Uani 1 1 d D U . B 1
F3_3 F 0.6776(9) 1.0153(7) 0.6781(7) 0.122(3) Uani 1 1 d D U . B 1
S1_3 S 0.4203(3) 0.9214(2) 0.6659(2) 0.0613(9) Uani 1 1 d D U . B 1
O1_3 O 0.4325(16) 0.8554(9) 0.5933(7) 0.158(5) Uani 1 1 d D U . B 1
O2_3 O 0.3736(12) 0.8865(9) 0.7274(7) 0.121(4) Uani 1 1 d D U . B 1
O3_3 O 0.3725(7) 1.0008(5) 0.6559(4) 0.052(2) Uani 1 1 d D U . B 1
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ge1 O2 97.5(3) . . ?
O1 Ge1 C1 114.8(3) . . ?
O2 Ge1 C1 102.7(3) . . ?
O1 Ge1 C2 113.7(3) . . ?
O2 Ge1 C2 100.6(4) . . ?
C1 Ge1 C2 122.1(4) . . ?
C26 P1 C10 106.6(5) . . ?
C26 P1 C32 113.5(5) . . ?
C10 P1 C32 107.6(4) . . ?
C26 P1 C3 111.5(4) . . ?
C10 P1 C3 111.7(4) . . ?
C32 P1 C3 105.9(4) . . ?
O2 P2 C21 108.6(4) . . ?
O2 P2 C38 110.8(4) . . ?
C21 P2 C38 110.5(5) . . ?
O2 P2 C44 105.6(4) . . ?
C21 P2 C44 109.9(5) . . ?
C38 P2 C44 111.3(4) . . ?
C3 O1 Ge1 121.2(6) . . ?
P2 O2 Ge1 122.0(4) . . ?
C4 C1 C11 121.0(8) . . ?
C4 C1 Ge1 111.2(6) . . ?
C11 C1 Ge1 125.1(7) . . ?
C15 C2 C22 120.4(9) . . ?
C15 C2 Ge1 117.8(8) . . ?
C22 C2 Ge1 121.7(7) . . ?
O1 C3 C50 111.3(8) . . ?
O1 C3 P1 107.7(6) . . ?
C50 C3 P1 115.8(6) . . ?
O1 C3 H3 107.2 . . ?
C50 C3 H3 107.2 . . ?
P1 C3 H3 107.2 . . ?
C1 C4 C5 124.2(9) . . ?
C1 C4 H4 117.9 . . ?
C5 C4 H4 117.9 . . ?
C6 C5 C4 116.3(9) . . ?
C6 C5 H5 121.9 . . ?
C4 C5 H5 121.9 . . ?
C5 C6 C12 119.4(9) . . ?
C5 C6 C13 130.7(9) . . ?
C12 C6 C13 109.9(9) . . ?
C8 C7 C12 118.1(9) . . ?
C8 C7 C14 132.3(9) . . ?
C12 C7 C14 109.4(9) . . ?
C7 C8 C9 119.8(9) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C8 C9 C10 123.8(9) . . ?
C8 C9 H9 118.1 . . ?
C10 C9 H9 118.1 . . ?
C9 C10 C11 118.5(8) . . ?
C9 C10 P1 113.3(7) . . ?
C11 C10 P1 128.2(7) . . ?
C12 C11 C1 113.1(9) . . ?
C12 C11 C10 115.3(8) . . ?
C1 C11 C10 131.4(8) . . ?
C11 C12 C6 125.5(9) . . ?
C11 C12 C7 124.2(9) . . ?
C6 C12 C7 110.2(8) . . ?
C6 C13 C14 103.4(8) . . ?
C6 C13 H13A 111.1 . . ?
C14 C13 H13A 111.1 . . ?
C6 C13 H13B 111.1 . . ?
C14 C13 H13B 111.1 . . ?
H13A C13 H13B 109.1 . . ?
C7 C14 C13 104.7(8) . . ?
C7 C14 H14A 110.8 . . ?
C13 C14 H14A 110.8 . . ?
C7 C14 H14B 110.8 . . ?
C13 C14 H14B 110.8 . . ?
H14A C14 H14B 108.9 . . ?
C2 C15 C16 121.5(10) . . ?
C2 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C17 C16 C15 120.8(9) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C23 117.9(9) . . ?
C16 C17 C24 133.4(10) . . ?
C23 C17 C24 108.7(9) . . ?
C19 C18 C23 118.2(9) . . ?
C19 C18 C25 132.8(10) . . ?
C23 C18 C25 109.0(9) . . ?
C18 C19 C20 118.8(9) . . ?
C18 C19 H19 120.6 . . ?
C20 C19 H19 120.6 . . ?
C21 C20 C19 123.5(9) . . ?
C21 C20 H20 118.3 . . ?
C19 C20 H20 118.3 . . ?
C20 C21 C22 120.4(9) . . ?
C20 C21 P2 119.7(7) . . ?
C22 C21 P2 119.8(7) . . ?
C23 C22 C2 115.1(8) . . ?
C23 C22 C21 114.8(8) . . ?
C2 C22 C21 130.1(8) . . ?
C17 C23 C22 124.3(9) . . ?
C17 C23 C18 111.3(9) . . ?
C22 C23 C18 124.4(9) . . ?
C17 C24 C25 105.9(8) . . ?
C17 C24 H24A 110.5 . . ?
C25 C24 H24A 110.5 . . ?
C17 C24 H24B 110.5 . . ?
C25 C24 H24B 110.5 . . ?
H24A C24 H24B 108.7 . . ?
C18 C25 C24 105.0(8) . . ?
C18 C25 H25A 110.7 . . ?
C24 C25 H25A 110.7 . . ?
C18 C25 H25B 110.7 . . ?
C24 C25 H25B 110.7 . . ?
H25A C25 H25B 108.8 . . ?
C31 C26 C27 119.5(10) . . ?
C31 C26 P1 119.9(8) . . ?
C27 C26 P1 120.5(8) . . ?
C28 C27 C26 119.0(10) . . ?
C28 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
C29 C28 C27 120.5(10) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C30 120.2(11) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C29 C30 C31 120.2(11) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C26 C31 C30 120.7(11) . . ?
C26 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C37 C32 C33 120.7(10) . . ?
C37 C32 P1 120.7(9) . . ?
C33 C32 P1 118.5(8) . . ?
C34 C33 C32 119.4(12) . . ?
C34 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C33 C34 C35 119.7(12) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C36 C35 C34 119.6(11) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C35 C36 C37 121.4(12) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 H36 119.3 . . ?
C32 C37 C36 119.3(11) . . ?
C32 C37 H37 120.3 . . ?
C36 C37 H37 120.3 . . ?
C43 C38 C39 118.7(9) . . ?
C43 C38 P2 121.4(8) . . ?
C39 C38 P2 119.9(8) . . ?
C40 C39 C38 119.6(10) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C39 C40 C41 121.7(10) . . ?
C39 C40 H40 119.1 . . ?
C41 C40 H40 119.1 . . ?
C42 C41 C40 120.0(10) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 C43 118.9(10) . . ?
C41 C42 H42 120.5 . . ?
C43 C42 H42 120.5 . . ?
C42 C43 C38 121.1(10) . . ?
C42 C43 H43 119.5 . . ?
C38 C43 H43 119.5 . . ?
C45 C44 C49 120.5(10) . . ?
C45 C44 P2 118.3(8) . . ?
C49 C44 P2 121.1(8) . . ?
C44 C45 C46 120.0(10) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C47 C46 C45 120.1(11) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C47 C48 121.7(12) . . ?
C46 C47 H47 119.2 . . ?
C48 C47 H47 119.2 . . ?
C47 C48 C49 120.1(11) . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C48 C49 C44 117.7(10) . . ?
C48 C49 H49 121.2 . . ?
C44 C49 H49 121.2 . . ?
C51 C50 C55 117.7(10) . . ?
C51 C50 C3 121.6(10) . . ?
C55 C50 C3 120.4(10) . . ?
C52 C51 C50 122.1(11) . . ?
C52 C51 H51 119.0 . . ?
C50 C51 H51 119.0 . . ?
C51 C52 C53 120.9(11) . . ?
C51 C52 H52 119.6 . . ?
C53 C52 H52 119.6 . . ?
C52 C53 C54 118.2(11) . . ?
C52 C53 C56 123.9(12) . . ?
C54 C53 C56 117.9(13) . . ?
C55 C54 C53 120.3(11) . . ?
C55 C54 H54 119.8 . . ?
C53 C54 H54 119.8 . . ?
C54 C55 C50 120.7(11) . . ?
C54 C55 H55 119.6 . . ?
C50 C55 H55 119.6 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
F3_1 C1_1 F1_1 104.2(16) . . ?
F3_1 C1_1 F2_1 107.7(16) . . ?
F1_1 C1_1 F2_1 109.9(17) . . ?
F3_1 C1_1 S1_1 112.6(14) . . ?
F1_1 C1_1 S1_1 113.0(15) . . ?
F2_1 C1_1 S1_1 109.2(13) . . ?
O1_1 S1_1 O3_1 112.5(12) . . ?
O1_1 S1_1 O2_1 116.3(12) . . ?
O3_1 S1_1 O2_1 111.6(10) . . ?
O1_1 S1_1 C1_1 107.3(12) . . ?
O3_1 S1_1 C1_1 105.3(9) . . ?
O2_1 S1_1 C1_1 102.7(9) . . ?
F1_2 C1_2 F3_2 105.1(17) . . ?
F1_2 C1_2 F2_2 118.0(18) . . ?
F3_2 C1_2 F2_2 105.9(16) . . ?
F1_2 C1_2 S1_2 108.3(14) . . ?
F3_2 C1_2 S1_2 113.3(15) . . ?
F2_2 C1_2 S1_2 106.5(13) . . ?
O1_2 S1_2 O2_2 117.0(14) . . ?
O1_2 S1_2 O3_2 113.9(14) . . ?
O2_2 S1_2 O3_2 116.3(13) . . ?
O1_2 S1_2 C1_2 103.8(12) . . ?
O2_2 S1_2 C1_2 102.7(11) . . ?
O3_2 S1_2 C1_2 99.7(10) . . ?
F3_3 C1_3 F1_3 107.7(11) . . ?
F3_3 C1_3 F2_3 97.1(12) . . ?
F1_3 C1_3 F2_3 109.7(12) . . ?
F3_3 C1_3 S1_3 120.9(10) . . ?
F1_3 C1_3 S1_3 113.2(9) . . ?
F2_3 C1_3 S1_3 106.7(9) . . ?
O2_3 S1_3 O3_3 117.0(6) . . ?
O2_3 S1_3 O1_3 117.1(9) . . ?
O3_3 S1_3 O1_3 114.6(7) . . ?
O2_3 S1_3 C1_3 97.9(7) . . ?
O3_3 S1_3 C1_3 106.2(5) . . ?
O1_3 S1_3 C1_3 99.9(8) . . ?
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
Ge1 O1 1.746(6) . ?
Ge1 O2 1.868(7) . ?
Ge1 C1 1.916(9) . ?
Ge1 C2 1.923(9) . ?
P1 C26 1.802(10) . ?
P1 C10 1.812(9) . ?
P1 C32 1.824(10) . ?
P1 C3 1.879(9) . ?
P2 O2 1.559(7) . ?
P2 C21 1.780(10) . ?
P2 C38 1.782(10) . ?
P2 C44 1.790(10) . ?
O1 C3 1.416(11) . ?
C1 C4 1.383(13) . ?
C1 C11 1.421(12) . ?
C2 C15 1.380(13) . ?
C2 C22 1.424(13) . ?
C3 C50 1.497(13) . ?
C3 H3 1.0000 . ?
C4 C5 1.410(13) . ?
C4 H4 0.9500 . ?
C5 C6 1.374(13) . ?
C5 H5 0.9500 . ?
C6 C12 1.412(13) . ?
C6 C13 1.515(14) . ?
C7 C8 1.356(14) . ?
C7 C12 1.427(13) . ?
C7 C14 1.493(13) . ?
C8 C9 1.386(13) . ?
C8 H8 0.9500 . ?
C9 C10 1.399(12) . ?
C9 H9 0.9500 . ?
C10 C11 1.445(13) . ?
C11 C12 1.412(12) . ?
C13 C14 1.568(14) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.418(14) . ?
C15 H15 0.9500 . ?
C16 C17 1.340(15) . ?
C16 H16 0.9500 . ?
C17 C23 1.413(13) . ?
C17 C24 1.489(14) . ?
C18 C19 1.381(14) . ?
C18 C23 1.425(13) . ?
C18 C25 1.488(14) . ?
C19 C20 1.416(13) . ?
C19 H19 0.9500 . ?
C20 C21 1.366(13) . ?
C20 H20 0.9500 . ?
C21 C22 1.447(13) . ?
C22 C23 1.422(12) . ?
C24 C25 1.549(15) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C31 1.381(14) . ?
C26 C27 1.422(14) . ?
C27 C28 1.402(15) . ?
C27 H27 0.9500 . ?
C28 C29 1.381(15) . ?
C28 H28 0.9500 . ?
C29 C30 1.388(16) . ?
C29 H29 0.9500 . ?
C30 C31 1.391(15) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C37 1.364(14) . ?
C32 C33 1.391(15) . ?
C33 C34 1.375(15) . ?
C33 H33 0.9500 . ?
C34 C35 1.397(17) . ?
C34 H34 0.9500 . ?
C35 C36 1.356(17) . ?
C35 H35 0.9500 . ?
C36 C37 1.375(15) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C43 1.391(13) . ?
C38 C39 1.393(13) . ?
C39 C40 1.359(14) . ?
C39 H39 0.9500 . ?
C40 C41 1.376(16) . ?
C40 H40 0.9500 . ?
C41 C42 1.373(15) . ?
C41 H41 0.9500 . ?
C42 C43 1.388(14) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C45 1.353(13) . ?
C44 C49 1.409(13) . ?
C45 C46 1.398(16) . ?
C45 H45 0.9500 . ?
C46 C47 1.326(16) . ?
C46 H46 0.9500 . ?
C47 C48 1.368(16) . ?
C47 H47 0.9500 . ?
C48 C49 1.398(15) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C51 1.385(14) . ?
C50 C55 1.392(14) . ?
C51 C52 1.356(15) . ?
C51 H51 0.9500 . ?
C52 C53 1.382(17) . ?
C52 H52 0.9500 . ?
C53 C54 1.404(17) . ?
C53 C56 1.523(16) . ?
C54 C55 1.380(14) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C1_1 F3_1 1.322(14) . ?
C1_1 F1_1 1.333(14) . ?
C1_1 F2_1 1.337(14) . ?
C1_1 S1_1 1.755(16) . ?
S1_1 O1_1 1.407(13) . ?
S1_1 O3_1 1.410(11) . ?
S1_1 O2_1 1.422(11) . ?
C1_2 F1_2 1.320(14) . ?
C1_2 F3_2 1.325(14) . ?
C1_2 F2_2 1.328(14) . ?
C1_2 S1_2 1.765(17) . ?
S1_2 O1_2 1.406(13) . ?
S1_2 O2_2 1.413(13) . ?
S1_2 O3_2 1.427(13) . ?
C1_3 F3_3 1.254(11) . ?
C1_3 F1_3 1.334(11) . ?
C1_3 F2_3 1.367(12) . ?
C1_3 S1_3 1.778(14) . ?
S1_3 O2_3 1.397(9) . ?
S1_3 O3_3 1.431(7) . ?
S1_3 O1_3 1.432(10) . ?
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
O2 Ge1 O1 C3 120.2(6) . . . . ?
C1 Ge1 O1 C3 12.5(8) . . . . ?
C2 Ge1 O1 C3 -134.7(7) . . . . ?
C21 P2 O2 Ge1 -50.3(6) . . . . ?
C38 P2 O2 Ge1 71.2(5) . . . . ?
C44 P2 O2 Ge1 -168.1(4) . . . . ?
O1 Ge1 O2 P2 155.8(4) . . . . ?
C1 Ge1 O2 P2 -86.6(5) . . . . ?
C2 Ge1 O2 P2 39.9(5) . . . . ?
Ge1 O1 C3 C50 154.7(6) . . . . ?
Ge1 O1 C3 P1 -77.3(7) . . . . ?
C26 P1 C3 O1 -40.8(7) . . . . ?
C10 P1 C3 O1 78.4(7) . . . . ?
C32 P1 C3 O1 -164.7(6) . . . . ?
C26 P1 C3 C50 84.5(8) . . . . ?
C10 P1 C3 C50 -156.3(7) . . . . ?
C32 P1 C3 C50 -39.4(9) . . . . ?
C11 C1 C4 C5 1.9(15) . . . . ?
Ge1 C1 C4 C5 -160.3(8) . . . . ?
C1 C4 C5 C6 4.0(14) . . . . ?
C4 C5 C6 C12 -4.5(14) . . . . ?
C4 C5 C6 C13 174.6(10) . . . . ?
C12 C7 C8 C9 1.2(16) . . . . ?
C14 C7 C8 C9 -173.6(11) . . . . ?
C7 C8 C9 C10 3.1(17) . . . . ?
C8 C9 C10 C11 -2.6(15) . . . . ?
C8 C9 C10 P1 179.0(9) . . . . ?
C26 P1 C10 C9 -77.5(8) . . . . ?
C32 P1 C10 C9 44.6(9) . . . . ?
C3 P1 C10 C9 160.5(7) . . . . ?
C26 P1 C10 C11 104.3(9) . . . . ?
C32 P1 C10 C11 -133.6(9) . . . . ?
C3 P1 C10 C11 -17.8(10) . . . . ?
C4 C1 C11 C12 -6.6(13) . . . . ?
Ge1 C1 C11 C12 153.0(7) . . . . ?
C4 C1 C11 C10 178.1(9) . . . . ?
Ge1 C1 C11 C10 -22.3(15) . . . . ?
C9 C10 C11 C12 -2.0(13) . . . . ?
P1 C10 C11 C12 176.1(7) . . . . ?
C9 C10 C11 C1 173.2(10) . . . . ?
P1 C10 C11 C1 -8.6(16) . . . . ?
C1 C11 C12 C6 6.3(14) . . . . ?
C10 C11 C12 C6 -177.6(9) . . . . ?
C1 C11 C12 C7 -169.7(9) . . . . ?
C10 C11 C12 C7 6.4(14) . . . . ?
C5 C6 C12 C11 -0.7(15) . . . . ?
C13 C6 C12 C11 180.0(9) . . . . ?
C5 C6 C12 C7 175.7(9) . . . . ?
C13 C6 C12 C7 -3.6(12) . . . . ?
C8 C7 C12 C11 -6.2(16) . . . . ?
C14 C7 C12 C11 169.7(9) . . . . ?
C8 C7 C12 C6 177.4(9) . . . . ?
C14 C7 C12 C6 -6.8(12) . . . . ?
C5 C6 C13 C14 -167.5(11) . . . . ?
C12 C6 C13 C14 11.7(12) . . . . ?
C8 C7 C14 C13 -171.2(12) . . . . ?
C12 C7 C14 C13 13.7(12) . . . . ?
C6 C13 C14 C7 -15.0(11) . . . . ?
C22 C2 C15 C16 -0.2(16) . . . . ?
Ge1 C2 C15 C16 -177.1(8) . . . . ?
C2 C15 C16 C17 2.7(18) . . . . ?
C15 C16 C17 C23 -1.9(17) . . . . ?
C15 C16 C17 C24 178.9(12) . . . . ?
C23 C18 C19 C20 -0.9(16) . . . . ?
C25 C18 C19 C20 177.4(12) . . . . ?
C18 C19 C20 C21 0.2(16) . . . . ?
C19 C20 C21 C22 1.0(15) . . . . ?
C19 C20 C21 P2 -176.8(8) . . . . ?
O2 P2 C21 C20 -151.6(8) . . . . ?
C38 P2 C21 C20 86.7(9) . . . . ?
C44 P2 C21 C20 -36.5(9) . . . . ?
O2 P2 C21 C22 30.5(9) . . . . ?
C38 P2 C21 C22 -91.1(8) . . . . ?
C44 P2 C21 C22 145.6(8) . . . . ?
C15 C2 C22 C23 -2.8(14) . . . . ?
Ge1 C2 C22 C23 174.1(7) . . . . ?
C15 C2 C22 C21 177.0(10) . . . . ?
Ge1 C2 C22 C21 -6.2(15) . . . . ?
C20 C21 C22 C23 -1.4(14) . . . . ?
P2 C21 C22 C23 176.5(7) . . . . ?
C20 C21 C22 C2 178.9(9) . . . . ?
P2 C21 C22 C2 -3.3(15) . . . . ?
C16 C17 C23 C22 -1.4(17) . . . . ?
C24 C17 C23 C22 178.0(10) . . . . ?
C16 C17 C23 C18 -178.5(10) . . . . ?
C24 C17 C23 C18 0.9(13) . . . . ?
C2 C22 C23 C17 3.6(15) . . . . ?
C21 C22 C23 C17 -176.1(10) . . . . ?
C2 C22 C23 C18 -179.6(9) . . . . ?
C21 C22 C23 C18 0.6(15) . . . . ?
C19 C18 C23 C17 177.6(10) . . . . ?
C25 C18 C23 C17 -1.0(13) . . . . ?
C19 C18 C23 C22 0.5(16) . . . . ?
C25 C18 C23 C22 -178.2(10) . . . . ?
C16 C17 C24 C25 178.9(13) . . . . ?
C23 C17 C24 C25 -0.4(13) . . . . ?
C19 C18 C25 C24 -177.7(12) . . . . ?
C23 C18 C25 C24 0.8(13) . . . . ?
C17 C24 C25 C18 -0.2(13) . . . . ?
C10 P1 C26 C31 -7.6(9) . . . . ?
C32 P1 C26 C31 -125.9(8) . . . . ?
C3 P1 C26 C31 114.6(8) . . . . ?
C10 P1 C26 C27 175.5(7) . . . . ?
C32 P1 C26 C27 57.1(9) . . . . ?
C3 P1 C26 C27 -62.4(9) . . . . ?
C31 C26 C27 C28 0.4(14) . . . . ?
P1 C26 C27 C28 177.3(7) . . . . ?
C26 C27 C28 C29 -2.0(15) . . . . ?
C27 C28 C29 C30 2.8(16) . . . . ?
C28 C29 C30 C31 -2.0(16) . . . . ?
C27 C26 C31 C30 0.4(15) . . . . ?
P1 C26 C31 C30 -176.6(8) . . . . ?
C29 C30 C31 C26 0.4(16) . . . . ?
C26 P1 C32 C37 -23.1(9) . . . . ?
C10 P1 C32 C37 -140.8(8) . . . . ?
C3 P1 C32 C37 99.6(8) . . . . ?
C26 P1 C32 C33 161.4(8) . . . . ?
C10 P1 C32 C33 43.7(9) . . . . ?
C3 P1 C32 C33 -75.9(8) . . . . ?
C37 C32 C33 C34 0.2(15) . . . . ?
P1 C32 C33 C34 175.7(8) . . . . ?
C32 C33 C34 C35 -0.5(16) . . . . ?
C33 C34 C35 C36 0.7(17) . . . . ?
C34 C35 C36 C37 -0.5(17) . . . . ?
C33 C32 C37 C36 -0.1(15) . . . . ?
P1 C32 C37 C36 -175.5(8) . . . . ?
C35 C36 C37 C32 0.2(16) . . . . ?
O2 P2 C38 C43 -121.8(8) . . . . ?
C21 P2 C38 C43 -1.5(10) . . . . ?
C44 P2 C38 C43 121.0(8) . . . . ?
O2 P2 C38 C39 57.8(9) . . . . ?
C21 P2 C38 C39 178.1(8) . . . . ?
C44 P2 C38 C39 -59.5(9) . . . . ?
C43 C38 C39 C40 -2.1(15) . . . . ?
P2 C38 C39 C40 178.3(8) . . . . ?
C38 C39 C40 C41 1.1(16) . . . . ?
C39 C40 C41 C42 0.5(17) . . . . ?
C40 C41 C42 C43 -1.1(16) . . . . ?
C41 C42 C43 C38 0.1(15) . . . . ?
C39 C38 C43 C42 1.5(15) . . . . ?
P2 C38 C43 C42 -178.9(8) . . . . ?
O2 P2 C44 C45 59.0(9) . . . . ?
C21 P2 C44 C45 -57.9(9) . . . . ?
C38 P2 C44 C45 179.3(8) . . . . ?
O2 P2 C44 C49 -117.4(8) . . . . ?
C21 P2 C44 C49 125.6(8) . . . . ?
C38 P2 C44 C49 2.9(10) . . . . ?
C49 C44 C45 C46 -0.2(16) . . . . ?
P2 C44 C45 C46 -176.6(9) . . . . ?
C44 C45 C46 C47 1.1(18) . . . . ?
C45 C46 C47 C48 -1.7(18) . . . . ?
C46 C47 C48 C49 1.3(18) . . . . ?
C47 C48 C49 C44 -0.3(16) . . . . ?
C45 C44 C49 C48 -0.2(16) . . . . ?
P2 C44 C49 C48 176.1(8) . . . . ?
O1 C3 C50 C51 -142.3(9) . . . . ?
P1 C3 C50 C51 94.3(10) . . . . ?
O1 C3 C50 C55 31.4(12) . . . . ?
P1 C3 C50 C55 -92.1(10) . . . . ?
C55 C50 C51 C52 -2.8(15) . . . . ?
C3 C50 C51 C52 171.0(9) . . . . ?
C50 C51 C52 C53 1.9(17) . . . . ?
C51 C52 C53 C54 0.7(17) . . . . ?
C51 C52 C53 C56 -177.1(11) . . . . ?
C52 C53 C54 C55 -2.4(17) . . . . ?
C56 C53 C54 C55 175.6(11) . . . . ?
C53 C54 C55 C50 1.5(17) . . . . ?
C51 C50 C55 C54 1.1(15) . . . . ?
C3 C50 C55 C54 -172.8(9) . . . . ?
F3_1 C1_1 S1_1 O1_1 -63.0(18) . . . . ?
F1_1 C1_1 S1_1 O1_1 54.8(19) . . . . ?
F2_1 C1_1 S1_1 O1_1 177.5(16) . . . . ?
F3_1 C1_1 S1_1 O3_1 57.0(16) . . . . ?
F1_1 C1_1 S1_1 O3_1 174.8(15) . . . . ?
F2_1 C1_1 S1_1 O3_1 -62.5(16) . . . . ?
F3_1 C1_1 S1_1 O2_1 173.9(15) . . . . ?
F1_1 C1_1 S1_1 O2_1 -68.3(16) . . . . ?
F2_1 C1_1 S1_1 O2_1 54.4(15) . . . . ?
F1_2 C1_2 S1_2 O1_2 -60.6(19) . . . . ?
F3_2 C1_2 S1_2 O1_2 56(2) . . . . ?
F2_2 C1_2 S1_2 O1_2 171.6(18) . . . . ?
F1_2 C1_2 S1_2 O2_2 61.7(18) . . . . ?
F3_2 C1_2 S1_2 O2_2 177.9(18) . . . . ?
F2_2 C1_2 S1_2 O2_2 -66.1(18) . . . . ?
F1_2 C1_2 S1_2 O3_2 -178.3(16) . . . . ?
F3_2 C1_2 S1_2 O3_2 -62.2(18) . . . . ?
F2_2 C1_2 S1_2 O3_2 53.9(17) . . . . ?
F3_3 C1_3 S1_3 O2_3 -164.8(12) . . . . ?
F1_3 C1_3 S1_3 O2_3 65.3(11) . . . . ?
F2_3 C1_3 S1_3 O2_3 -55.5(11) . . . . ?
F3_3 C1_3 S1_3 O3_3 -43.6(12) . . . . ?
F1_3 C1_3 S1_3 O3_3 -173.5(9) . . . . ?
F2_3 C1_3 S1_3 O3_3 65.7(10) . . . . ?
F3_3 C1_3 S1_3 O1_3 75.8(13) . . . . ?
F1_3 C1_3 S1_3 O1_3 -54.1(12) . . . . ?
F2_3 C1_3 S1_3 O1_3 -174.9(10) . . . . ?
