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#$Date: 2021-10-20 02:22:01 +0300 (Wed, 20 Oct 2021) $
#$Revision: 270041 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/85/7708590.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_7708590
loop_
_publ_author_name
'Henry, Andrew Timothy'
'Cosby, Taylor P. L.'
'Boyle, Paul D.'
'Baines, Kim M.'
_publ_section_title
;
 Assessing the Lewis Acidity and Catalytic Activity of
 Bis(catecholato)germanes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03180E
_journal_year                    2021
_chemical_formula_sum            'C40 H70 Ge O6 P2'
_chemical_formula_weight         781.49
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-06-15 deposited with the CCDC.	2021-10-18 downloaded from the CCDC.
;
_cell_angle_alpha                109.138(11)
_cell_angle_beta                 92.133(9)
_cell_angle_gamma                95.396(13)
_cell_formula_units_Z            1
_cell_length_a                   8.012(3)
_cell_length_b                   9.945(4)
_cell_length_c                   14.528(6)
_cell_measurement_reflns_used    9440
_cell_measurement_temperature    110
_cell_measurement_theta_max      37.29
_cell_measurement_theta_min      3.02
_cell_volume                     1085.9(8)
_computing_cell_refinement       SAINT
_computing_data_collection       Apex3
_computing_data_reduction        SAINT
_computing_molecular_graphics    Mercury
_computing_publication_material  cif2tables.py
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      110
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Bruker Apex2'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Kappa Axis Apex2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            125120
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         42.168
_diffrn_reflns_theta_min         2.867
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.819
_exptl_absorpt_correction_T_max  0.7483
_exptl_absorpt_correction_T_min  0.6804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_description       prism
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.373
_exptl_crystal_size_mid          0.229
_exptl_crystal_size_min          0.167
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         15267
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0399P)²+0.0621P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0700
_refine_ls_wR_factor_ref         0.0733
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13141
_reflns_number_total             15267
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03180e3.cif
_cod_data_source_block           b21074
_cod_database_code               7708590
_shelx_shelxl_version_number     2016/6
_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   0.750
_shelx_estimated_absorpt_t_max   0.875
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 0.500000 0.500000 0.000000 0.00834(2) Uani 1 2 d S . P . .
P1 P 0.19946(2) 0.48634(2) 0.14644(2) 0.01144(3) Uani 1 1 d . . . . .
O1 O 0.28582(5) 0.52363(5) 0.06510(3) 0.01248(7) Uani 1 1 d . . . . .
O2 O 0.60106(5) 0.46967(4) 0.10674(3) 0.01029(6) Uani 1 1 d . . . . .
O3 O 0.56594(5) 0.69376(4) 0.05858(3) 0.01186(6) Uani 1 1 d . . . . .
C1 C 0.63338(6) 0.59702(6) 0.17967(4) 0.01065(8) Uani 1 1 d . . . . .
C2 C 0.61560(7) 0.72022(6) 0.15365(4) 0.01136(8) Uani 1 1 d . . . . .
C3 C 0.64568(8) 0.85658(6) 0.22413(4) 0.01428(9) Uani 1 1 d . . . . .
C4 C 0.68614(8) 0.86359(7) 0.32101(4) 0.01672(10) Uani 1 1 d . . . . .
H4 H 0.704899 0.955223 0.370157 0.020 Uiso 1 1 calc R U . . .
C5 C 0.70002(8) 0.74311(7) 0.34839(4) 0.01550(9) Uani 1 1 d . . . . .
C6 C 0.67559(7) 0.60783(6) 0.27536(4) 0.01310(8) Uani 1 1 d . . . . .
H6 H 0.687993 0.524001 0.291540 0.016 Uiso 1 1 calc R U . . .
C7 C 0.63580(9) 0.99084(6) 0.19540(5) 0.01819(10) Uani 1 1 d . . . . .
C8 C 0.45888(10) 0.99062(8) 0.15108(7) 0.02810(15) Uani 1 1 d . . . . .
H8A H 0.377100 0.992703 0.199905 0.042 Uiso 1 1 calc R U . . .
H8B H 0.431248 0.903815 0.094160 0.042 Uiso 1 1 calc R U . . .
H8C H 0.455291 1.075193 0.130867 0.042 Uiso 1 1 calc R U . . .
C9 C 0.76323(10) 0.99291(8) 0.11939(6) 0.02479(13) Uani 1 1 d . . . . .
H9A H 0.757462 1.078934 0.101093 0.037 Uiso 1 1 calc R U . . .
H9B H 0.736830 0.907530 0.061332 0.037 Uiso 1 1 calc R U . . .
H9C H 0.876749 0.993570 0.147216 0.037 Uiso 1 1 calc R U . . .
C10 C 0.67609(14) 1.12976(8) 0.28276(6) 0.03166(17) Uani 1 1 d . . . . .
H10A H 0.594883 1.132147 0.331922 0.047 Uiso 1 1 calc R U . . .
H10B H 0.669292 1.212335 0.260661 0.047 Uiso 1 1 calc R U . . .
H10C H 0.789805 1.133435 0.311433 0.047 Uiso 1 1 calc R U . . .
C11 C 0.73635(9) 0.75152(8) 0.45468(4) 0.01940(11) Uani 1 1 d . . . . .
C12 C 0.75067(13) 0.90525(9) 0.52626(5) 0.03083(17) Uani 1 1 d . . . . .
H12A H 0.845345 0.962429 0.511128 0.046 Uiso 1 1 calc R U . . .
H12B H 0.769258 0.904509 0.593140 0.046 Uiso 1 1 calc R U . . .
H12C H 0.646556 0.947123 0.520295 0.046 Uiso 1 1 calc R U . . .
C13 C 0.90177(11) 0.69002(12) 0.46511(6) 0.03239(17) Uani 1 1 d . . . . .
H13A H 0.893307 0.589917 0.422336 0.049 Uiso 1 1 calc R U . . .
H13B H 0.923730 0.695150 0.533055 0.049 Uiso 1 1 calc R U . . .
H13C H 0.993989 0.745702 0.446590 0.049 Uiso 1 1 calc R U . . .
C14 C 0.59164(11) 0.66454(10) 0.48370(5) 0.03033(17) Uani 1 1 d . . . . .
H14A H 0.485755 0.702895 0.475849 0.046 Uiso 1 1 calc R U . . .
H14B H 0.612476 0.671147 0.552028 0.046 Uiso 1 1 calc R U . . .
H14C H 0.584322 0.564067 0.441746 0.046 Uiso 1 1 calc R U . . .
C15 C 0.21055(8) 0.64047(8) 0.25559(4) 0.01888(11) Uani 1 1 d . . . . .
H15A H 0.159997 0.610938 0.308115 0.023 Uiso 1 1 calc R U . . .
H15B H 0.330152 0.675794 0.276747 0.023 Uiso 1 1 calc R U . . .
C16 C 0.12127(10) 0.76280(8) 0.24280(5) 0.02291(12) Uani 1 1 d . . . . .
H16A H 0.169352 0.791936 0.190283 0.034 Uiso 1 1 calc R U . . .
H16B H 0.135925 0.844302 0.303856 0.034 Uiso 1 1 calc R U . . .
H16C H 0.001195 0.730738 0.226061 0.034 Uiso 1 1 calc R U . . .
C17 C 0.28685(8) 0.34652(7) 0.17904(5) 0.01718(10) Uani 1 1 d . . . . .
H17A H 0.294949 0.264668 0.118778 0.021 Uiso 1 1 calc R U . . .
H17B H 0.402270 0.382382 0.209254 0.021 Uiso 1 1 calc R U . . .
C18 C 0.18447(10) 0.29329(9) 0.24979(6) 0.02474(13) Uani 1 1 d . . . . .
H18A H 0.175345 0.373618 0.309671 0.037 Uiso 1 1 calc R U . . .
H18B H 0.240760 0.219659 0.265844 0.037 Uiso 1 1 calc R U . . .
H18C H 0.071811 0.252562 0.219101 0.037 Uiso 1 1 calc R U . . .
C19 C -0.01752(7) 0.42531(7) 0.10696(5) 0.01555(9) Uani 1 1 d . . . . .
H19A H -0.077780 0.413266 0.162506 0.019 Uiso 1 1 calc R U . . .
H19B H -0.068406 0.498892 0.086487 0.019 Uiso 1 1 calc R U . . .
C20 C -0.04018(9) 0.28349(7) 0.02215(5) 0.02037(11) Uani 1 1 d . . . . .
H20A H 0.031279 0.290942 -0.029660 0.031 Uiso 1 1 calc R U . . .
H20B H -0.158064 0.261957 -0.003520 0.031 Uiso 1 1 calc R U . . .
H20C H -0.008270 0.206651 0.045241 0.031 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Ge Ge 0.1547 1.8001 '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
O2 Ge1 O2 179.999(12) 2_665 . ?
O2 Ge1 O3 91.39(3) 2_665 . ?
O2 Ge1 O3 88.61(3) . . ?
O2 Ge1 O3 88.61(3) 2_665 2_665 ?
O2 Ge1 O3 91.39(3) . 2_665 ?
O3 Ge1 O3 180.0 . 2_665 ?
O2 Ge1 O1 90.25(3) 2_665 2_665 ?
O2 Ge1 O1 89.75(3) . 2_665 ?
O3 Ge1 O1 90.36(3) . 2_665 ?
O3 Ge1 O1 89.64(3) 2_665 2_665 ?
O2 Ge1 O1 89.75(3) 2_665 . ?
O2 Ge1 O1 90.25(3) . . ?
O3 Ge1 O1 89.64(3) . . ?
O3 Ge1 O1 90.36(3) 2_665 . ?
O1 Ge1 O1 180.0 2_665 . ?
O1 P1 C19 108.75(4) . . ?
O1 P1 C17 113.76(3) . . ?
C19 P1 C17 107.18(4) . . ?
O1 P1 C15 111.03(4) . . ?
C19 P1 C15 108.60(3) . . ?
C17 P1 C15 107.34(4) . . ?
P1 O1 Ge1 139.50(3) . . ?
C1 O2 Ge1 108.56(4) . . ?
C2 O3 Ge1 109.15(4) . . ?
O2 C1 C6 122.69(5) . . ?
O2 C1 C2 116.12(5) . . ?
C6 C1 C2 121.15(5) . . ?
O3 C2 C3 124.76(5) . . ?
O3 C2 C1 114.96(5) . . ?
C3 C2 C1 120.27(6) . . ?
C2 C3 C4 117.05(6) . . ?
C2 C3 C7 120.54(6) . . ?
C4 C3 C7 122.41(5) . . ?
C5 C4 C3 123.41(5) . . ?
C5 C4 H4 118.3 . . ?
C3 C4 H4 118.3 . . ?
C4 C5 C6 118.25(6) . . ?
C4 C5 C11 122.98(6) . . ?
C6 C5 C11 118.75(6) . . ?
C1 C6 C5 119.80(6) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C3 C7 C8 110.25(6) . . ?
C3 C7 C9 109.33(6) . . ?
C8 C7 C9 108.91(7) . . ?
C3 C7 C10 112.53(7) . . ?
C8 C7 C10 107.95(7) . . ?
C9 C7 C10 107.78(6) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C13 108.07(7) . . ?
C12 C11 C5 112.61(6) . . ?
C13 C11 C5 109.95(6) . . ?
C12 C11 C14 107.68(7) . . ?
C13 C11 C14 109.59(8) . . ?
C5 C11 C14 108.89(6) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 P1 113.68(5) . . ?
C16 C15 H15A 108.8 . . ?
P1 C15 H15A 108.8 . . ?
C16 C15 H15B 108.8 . . ?
P1 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 P1 113.84(5) . . ?
C18 C17 H17A 108.8 . . ?
P1 C17 H17A 108.8 . . ?
C18 C17 H17B 108.8 . . ?
P1 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 P1 112.37(5) . . ?
C20 C19 H19A 109.1 . . ?
P1 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
P1 C19 H19B 109.1 . . ?
H19A C19 H19B 107.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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
Ge1 O2 1.8467(7) 2_665 ?
Ge1 O2 1.8467(7) . ?
Ge1 O3 1.8484(8) . ?
Ge1 O3 1.8484(8) 2_665 ?
Ge1 O1 1.9862(8) 2_665 ?
Ge1 O1 1.9863(8) . ?
P1 O1 1.5208(7) . ?
P1 C19 1.7940(9) . ?
P1 C17 1.7996(8) . ?
P1 C15 1.8006(9) . ?
O2 C1 1.3535(8) . ?
O3 C2 1.3551(9) . ?
C1 C6 1.3851(10) . ?
C1 C2 1.4132(9) . ?
C2 C3 1.3984(9) . ?
C3 C4 1.4101(10) . ?
C3 C7 1.5317(10) . ?
C4 C5 1.3930(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.4048(9) . ?
C5 C11 1.5341(11) . ?
C6 H6 0.9500 . ?
C7 C8 1.5344(12) . ?
C7 C9 1.5353(11) . ?
C7 C10 1.5362(11) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.5322(12) . ?
C11 C13 1.5335(13) . ?
C11 C14 1.5353(11) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.5259(11) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.5321(10) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.5284(11) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C17 H17B O2 0.99 2.50 3.0661(12) 115.7 .
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
C19 P1 O1 Ge1 -137.84(5) . . . . ?
C17 P1 O1 Ge1 -18.48(5) . . . . ?
C15 P1 O1 Ge1 102.73(5) . . . . ?
O3 Ge1 O2 C1 14.22(4) . . . . ?
O3 Ge1 O2 C1 -165.77(3) 2_665 . . . ?
O1 Ge1 O2 C1 104.59(4) 2_665 . . . ?
O1 Ge1 O2 C1 -75.41(4) . . . . ?
O2 Ge1 O3 C2 166.10(4) 2_665 . . . ?
O2 Ge1 O3 C2 -13.90(4) . . . . ?
O1 Ge1 O3 C2 -103.64(4) 2_665 . . . ?
O1 Ge1 O3 C2 76.36(4) . . . . ?
Ge1 O2 C1 C6 165.99(4) . . . . ?
Ge1 O2 C1 C2 -11.73(5) . . . . ?
Ge1 O3 C2 C3 -168.34(5) . . . . ?
Ge1 O3 C2 C1 10.50(6) . . . . ?
O2 C1 C2 O3 0.86(7) . . . . ?
C6 C1 C2 O3 -176.90(5) . . . . ?
O2 C1 C2 C3 179.76(5) . . . . ?
C6 C1 C2 C3 2.00(8) . . . . ?
O3 C2 C3 C4 176.00(5) . . . . ?
C1 C2 C3 C4 -2.78(8) . . . . ?
O3 C2 C3 C7 -4.49(9) . . . . ?
C1 C2 C3 C7 176.73(5) . . . . ?
C2 C3 C4 C5 1.18(9) . . . . ?
C7 C3 C4 C5 -178.32(6) . . . . ?
C3 C4 C5 C6 1.26(9) . . . . ?
C3 C4 C5 C11 -177.19(6) . . . . ?
O2 C1 C6 C5 -177.07(5) . . . . ?
C2 C1 C6 C5 0.54(8) . . . . ?
C4 C5 C6 C1 -2.11(9) . . . . ?
C11 C5 C6 C1 176.41(5) . . . . ?
C2 C3 C7 C8 60.50(8) . . . . ?
C4 C3 C7 C8 -120.01(7) . . . . ?
C2 C3 C7 C9 -59.20(8) . . . . ?
C4 C3 C7 C9 120.28(7) . . . . ?
C2 C3 C7 C10 -178.93(6) . . . . ?
C4 C3 C7 C10 0.56(9) . . . . ?
C4 C5 C11 C12 1.50(9) . . . . ?
C6 C5 C11 C12 -176.94(6) . . . . ?
C4 C5 C11 C13 -119.07(8) . . . . ?
C6 C5 C11 C13 62.48(8) . . . . ?
C4 C5 C11 C14 120.85(8) . . . . ?
C6 C5 C11 C14 -57.59(9) . . . . ?
O1 P1 C15 C16 62.26(6) . . . . ?
C19 P1 C15 C16 -57.27(6) . . . . ?
C17 P1 C15 C16 -172.84(5) . . . . ?
O1 P1 C17 C18 -171.40(5) . . . . ?
C19 P1 C17 C18 -51.15(6) . . . . ?
C15 P1 C17 C18 65.36(6) . . . . ?
O1 P1 C19 C20 66.33(6) . . . . ?
C17 P1 C19 C20 -57.05(6) . . . . ?
C15 P1 C19 C20 -172.73(5) . . . . ?
