#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/57/1515794.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_1515794
loop_
_publ_author_name
'Peng, Yang'
'Fischer, Roland C.'
'Merrill, W. Alexander'
'Fischer, Jelena'
'Pu, Lihung'
'Ellis, Bobby D.'
'Fettinger, James C.'
'Herber, Rolfe H.'
'Power, Philip P.'
_publ_section_title
;
 Substituent effects in ditetrel alkyne analogues: multiple vs. single
 bonded isomers
;
_journal_issue                   4
_journal_name_full               'Chemical Science'
_journal_page_first              461
_journal_paper_doi               10.1039/c0sc00240b
_journal_volume                  1
_journal_year                    2010
_chemical_formula_moiety         'C60 H72 Cl2 Ge2, 2(C4 H8 O)'
_chemical_formula_sum            'C68 H88 Cl2 Ge2 O2'
_chemical_formula_weight         1153.46
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2y'
_symmetry_space_group_name_H-M   'I 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.579(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.3831(17)
_cell_length_b                   10.9750(13)
_cell_length_c                   19.628(2)
_cell_measurement_reflns_used    4883
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      25.29
_cell_measurement_theta_min      2.34
_cell_volume                     3083.7(6)
_computing_cell_refinement       'SAINT (7.23A) (Bruker, 2008)'
_computing_data_collection       'SMART (Version 5.054) (Bruker, 2002)'
_computing_data_reduction        'SAINT (7.23A) (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART1000 CCD'
_diffrn_measurement_method       'ω and φ'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2958
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    1.104
_exptl_absorpt_correction_T_max  0.7776
_exptl_absorpt_correction_T_min  0.5871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'TWINABS V1.05 (Sheldrick, 2003 (private commu'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1220
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.206
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         2958
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0947P)²+1.6666P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1459
_refine_ls_wR_factor_ref         0.1511
_reflns_number_gt                2331
_reflns_number_total             2958
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0sc00240b.txt
_cod_data_source_block           tw54
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        3083.8(6)
_cod_original_sg_symbol_H-M      'I 2/m'
_cod_database_code               1515794
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.92350(4) 0.0000 0.47614(3) 0.0328(2) Uani 1 2 d S . .
Cl1 Cl 0.55040(9) 0.0000 0.63888(7) 0.0355(4) Uani 1 2 d S . .
C1 C 0.8141(3) 0.0000 0.5297(3) 0.0149(10) Uani 1 2 d S . .
C2 C 0.8193(3) 0.0000 0.6014(2) 0.0162(11) Uani 1 2 d S . .
C3 C 0.7380(4) 0.0000 0.6347(3) 0.0185(11) Uani 1 2 d S . .
H3 H 0.7421 0.0000 0.6833 0.022 Uiso 1 2 calc SR . .
C4 C 0.6518(3) 0.0000 0.5973(3) 0.0207(11) Uani 1 2 d S . .
C5 C 0.6444(4) 0.0000 0.5270(3) 0.0207(12) Uani 1 2 d S . .
H5 H 0.5845 0.0000 0.5018 0.025 Uiso 1 2 calc SR . .
C6 C 0.7257(3) 0.0000 0.4923(2) 0.0159(10) Uani 1 2 d S . .
C7 C 0.9104(4) 0.0000 0.6449(3) 0.0253(13) Uani 1 2 d S . .
C8 C 0.9508(3) -0.1111(6) 0.6664(2) 0.0515(15) Uani 1 1 d D . .
C9 C 1.0361(4) -0.1038(10) 0.7090(3) 0.099(3) Uani 1 1 d . A .
H9 H 1.0649 -0.1776 0.7251 0.119 Uiso 1 1 calc R . .
C10 C 1.0781(6) 0.0000 0.7275(5) 0.152(10) Uani 1 2 d S . .
H10 H 1.1372 0.0000 0.7537 0.182 Uiso 1 2 calc PR A .
C11 C 0.9005(7) -0.2308(8) 0.6527(6) 0.074(2) Uani 0.46 1 d PDU A 1
H11 H 0.8434 -0.2303 0.6193 0.089 Uiso 0.46 1 calc PR A 1
C12 C 0.8878(11) -0.2653(14) 0.7280(6) 0.089(4) Uani 0.46 1 d PDU A 1
H12A H 0.9403 -0.2330 0.7582 0.133 Uiso 0.46 1 calc PR A 1
H12B H 0.8859 -0.3542 0.7324 0.133 Uiso 0.46 1 calc PR A 1
H12C H 0.8293 -0.2305 0.7409 0.133 Uiso 0.46 1 calc PR A 1
C13 C 0.9853(9) -0.3072(12) 0.6340(7) 0.064(3) Uani 0.46 1 d PDU A 1
H13A H 1.0173 -0.2637 0.5994 0.097 Uiso 0.46 1 calc PR A 1
H13B H 0.9634 -0.3863 0.6156 0.097 Uiso 0.46 1 calc PR A 1
H13C H 1.0287 -0.3199 0.6750 0.097 Uiso 0.46 1 calc PR A 1
C11A C 0.9075(8) -0.2318(6) 0.6438(6) 0.074(2) Uani 0.54 1 d PDU A 2
H11A H 0.8498 -0.2030 0.6160 0.089 Uiso 0.54 1 calc PR A 2
C12A C 0.8639(10) -0.3139(13) 0.6968(6) 0.091(4) Uani 0.54 1 d PDU A 2
H12D H 0.9138 -0.3529 0.7267 0.136 Uiso 0.54 1 calc PR A 2
H12E H 0.8248 -0.3765 0.6727 0.136 Uiso 0.54 1 calc PR A 2
H12F H 0.8255 -0.2639 0.7245 0.136 Uiso 0.54 1 calc PR A 2
C13A C 0.9466(9) -0.3218(10) 0.5925(6) 0.066(3) Uani 0.54 1 d PDU A 2
H13D H 0.9492 -0.2812 0.5483 0.099 Uiso 0.54 1 calc PR A 2
H13E H 0.9057 -0.3931 0.5867 0.099 Uiso 0.54 1 calc PR A 2
H13F H 1.0095 -0.3477 0.6103 0.099 Uiso 0.54 1 calc PR A 2
C14 C 0.7095(3) 0.0000 0.4157(2) 0.0159(11) Uani 1 2 d S . .
C15 C 0.6987(2) 0.1110(3) 0.38030(18) 0.0199(8) Uani 1 1 d . . .
C16 C 0.6794(3) 0.1087(4) 0.30927(19) 0.0272(9) Uani 1 1 d . . .
H16 H 0.6741 0.1834 0.2848 0.033 Uiso 1 1 calc R . .
C17 C 0.6678(4) 0.0000 0.2738(3) 0.0303(14) Uani 1 2 d S . .
H17 H 0.6521 0.0000 0.2256 0.036 Uiso 1 2 calc SR . .
C18 C 0.7037(3) 0.2318(4) 0.4177(2) 0.0305(10) Uani 1 1 d . . .
H18 H 0.7295 0.2162 0.4661 0.037 Uiso 1 1 calc R . .
C19 C 0.7694(5) 0.3213(5) 0.3861(4) 0.0709(19) Uani 1 1 d . . .
H19A H 0.8311 0.2838 0.3850 0.106 Uiso 1 1 calc R . .
H19B H 0.7753 0.3959 0.4136 0.106 Uiso 1 1 calc R . .
H19C H 0.7439 0.3414 0.3393 0.106 Uiso 1 1 calc R . .
C20 C 0.6068(4) 0.2863(5) 0.4191(3) 0.0514(14) Uani 1 1 d . . .
H20A H 0.5798 0.3022 0.3721 0.077 Uiso 1 1 calc R . .
H20B H 0.6111 0.3628 0.4449 0.077 Uiso 1 1 calc R . .
H20C H 0.5668 0.2290 0.4411 0.077 Uiso 1 1 calc R . .
O21 O 0.2991(5) 0.5356(6) 0.4402(4) 0.068(3) Uiso 0.50 1 d PD B -1
C21 C 0.3788(8) 0.5610(11) 0.4077(6) 0.076(4) Uiso 0.50 1 d PD B -1
H21A H 0.4353 0.5546 0.4406 0.091 Uiso 0.50 1 calc PR B -1
H21B H 0.3755 0.6447 0.3887 0.091 Uiso 0.50 1 calc PR B -1
C22 C 0.3828(7) 0.4684(9) 0.3506(5) 0.066(4) Uiso 0.50 1 d PD B -1
H22A H 0.4472 0.4536 0.3389 0.079 Uiso 0.50 1 calc PR B -1
H22B H 0.3419 0.4905 0.3089 0.079 Uiso 0.50 1 calc PR B -1
C23 C 0.3442(7) 0.3618(9) 0.3893(6) 0.059(3) Uiso 0.50 1 d PD B -1
H23A H 0.3224 0.2954 0.3576 0.070 Uiso 0.50 1 calc PR B -1
H23B H 0.3921 0.3292 0.4242 0.070 Uiso 0.50 1 calc PR B -1
C24 C 0.2679(7) 0.4140(9) 0.4209(6) 0.055(3) Uiso 0.50 1 d PD B -1
H24A H 0.2544 0.3663 0.4616 0.066 Uiso 0.50 1 calc PR B -1
H24B H 0.2109 0.4169 0.3883 0.066 Uiso 0.50 1 calc PR 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'
Cl Cl 0.1484 0.1585 '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'
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
C1 Ge1 Ge1 124.16(15) . 5_756
C2 C1 C6 118.8(4) . .
C2 C1 Ge1 124.6(4) . .
C6 C1 Ge1 116.7(4) . .
C3 C2 C1 120.5(4) . .
C3 C2 C7 117.4(4) . .
C1 C2 C7 122.1(4) . .
C4 C3 C2 120.1(5) . .
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
C5 C4 C3 120.9(5) . .
C5 C4 Cl1 119.0(4) . .
C3 C4 Cl1 120.1(4) . .
C4 C5 C6 119.9(5) . .
C4 C5 H5 120.0 . .
C6 C5 H5 120.0 . .
C1 C6 C5 119.9(4) . .
C1 C6 C14 124.7(4) . .
C5 C6 C14 115.5(4) . .
C8 C7 C8 121.4(6) 6 .
C8 C7 C2 119.3(3) 6 .
C8 C7 C2 119.3(3) . .
C7 C8 C9 116.0(6) . .
C7 C8 C11 121.7(6) . .
C9 C8 C11 121.8(7) . .
C7 C8 C11A 121.9(6) . .
C9 C8 C11A 122.1(7) . .
C11 C8 C11A 8.0(7) . .
C10 C9 C8 123.8(8) . .
C10 C9 H9 118.1 . .
C8 C9 H9 118.1 . .
C9 C10 C9 118.8(9) 6 .
C9 C10 H10 120.6 6 .
C9 C10 H10 120.6 . .
C8 C11 C13 97.9(8) . .
C8 C11 C12 98.1(8) . .
C13 C11 C12 105.1(6) . .
C8 C11 H11 117.5 . .
C13 C11 H11 117.5 . .
C12 C11 H11 117.5 . .
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 . .
C8 C11A C13A 125.6(7) . .
C8 C11A C12A 119.6(8) . .
C13A C11A C12A 105.1(6) . .
C8 C11A H11A 100.4 . .
C13A C11A H11A 100.4 . .
C12A C11A H11A 100.4 . .
C11A C12A H12D 109.5 . .
C11A C12A H12E 109.5 . .
H12D C12A H12E 109.5 . .
C11A C12A H12F 109.5 . .
H12D C12A H12F 109.5 . .
H12E C12A H12F 109.5 . .
C11A C13A H13D 109.5 . .
C11A C13A H13E 109.5 . .
H13D C13A H13E 109.5 . .
C11A C13A H13F 109.5 . .
H13D C13A H13F 109.5 . .
H13E C13A H13F 109.5 . .
C15 C14 C15 120.4(4) . 6
C15 C14 C6 119.7(2) . .
C15 C14 C6 119.7(2) 6 .
C16 C15 C14 118.7(4) . .
C16 C15 C18 119.8(3) . .
C14 C15 C18 121.4(3) . .
C17 C16 C15 121.5(4) . .
C17 C16 H16 119.3 . .
C15 C16 H16 119.3 . .
C16 C17 C16 119.1(5) 6 .
C16 C17 H17 120.4 6 .
C16 C17 H17 120.4 . .
C15 C18 C20 110.6(4) . .
C15 C18 C19 111.5(4) . .
C20 C18 C19 110.9(4) . .
C15 C18 H18 107.9 . .
C20 C18 H18 107.9 . .
C19 C18 H18 107.9 . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C18 C20 H20A 109.5 . .
C18 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C18 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C21 O21 C24 108.2(8) . .
O21 C21 C22 107.2(9) . .
O21 C21 H21A 110.3 . .
C22 C21 H21A 110.3 . .
O21 C21 H21B 110.3 . .
C22 C21 H21B 110.3 . .
H21A C21 H21B 108.5 . .
C21 C22 C23 96.0(8) . .
C21 C22 H22A 112.6 . .
C23 C22 H22A 112.6 . .
C21 C22 H22B 112.6 . .
C23 C22 H22B 112.6 . .
H22A C22 H22B 110.1 . .
C24 C23 C22 103.9(9) . .
C24 C23 H23A 111.0 . .
C22 C23 H23A 111.0 . .
C24 C23 H23B 111.0 . .
C22 C23 H23B 111.0 . .
H23A C23 H23B 109.0 . .
C23 C24 O21 104.6(8) . .
C23 C24 H24A 110.8 . .
O21 C24 H24A 110.8 . .
C23 C24 H24B 110.8 . .
O21 C24 H24B 110.8 . .
H24A C24 H24B 108.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ge1 C1 1.975(5) .
Ge1 Ge1 2.3062(12) 5_756
Cl1 C4 1.739(5) .
C1 C2 1.401(7) .
C1 C6 1.406(7) .
C2 C3 1.394(7) .
C2 C7 1.494(7) .
C3 C4 1.379(7) .
C3 H3 0.9500 .
C4 C5 1.374(7) .
C5 C6 1.410(7) .
C5 H5 0.9500 .
C6 C14 1.497(7) .
C7 C8 1.399(6) 6
C7 C8 1.399(6) .
C8 C9 1.418(8) .
C8 C11 1.511(8) .
C8 C11A 1.511(8) .
C9 C10 1.323(10) .
C9 H9 0.9500 .
C10 C9 1.323(10) 6
C10 H10 0.9500 .
C11 C13 1.554(6) .
C11 C12 1.554(6) .
C11 H11 1.0000 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C11A C13A 1.554(6) .
C11A C12A 1.554(6) .
C11A H11A 1.0000 .
C12A H12D 0.9800 .
C12A H12E 0.9800 .
C12A H12F 0.9800 .
C13A H13D 0.9800 .
C13A H13E 0.9800 .
C13A H13F 0.9800 .
C14 C15 1.404(4) .
C14 C15 1.404(4) 6
C15 C16 1.395(5) .
C15 C18 1.514(5) .
C16 C17 1.383(5) .
C16 H16 0.9500 .
C17 C16 1.383(5) 6
C17 H17 0.9500 .
C18 C20 1.520(6) .
C18 C19 1.536(6) .
C18 H18 1.0000 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
O21 C21 1.394(12) .
O21 C24 1.447(12) .
C21 C22 1.518(12) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.529(12) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.430(12) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Ge1 Ge1 C1 C2 0.000(1) 5_756 .
Ge1 Ge1 C1 C6 180.0 5_756 .
C6 C1 C2 C3 0.000(2) . .
Ge1 C1 C2 C3 180.000(1) . .
C6 C1 C2 C7 180.000(1) . .
Ge1 C1 C2 C7 0.000(1) . .
C1 C2 C3 C4 0.000(2) . .
C7 C2 C3 C4 180.000(1) . .
C2 C3 C4 C5 0.000(2) . .
C2 C3 C4 Cl1 180.0 . .
C3 C4 C5 C6 0.000(2) . .
Cl1 C4 C5 C6 180.000(1) . .
C2 C1 C6 C5 0.000(1) . .
Ge1 C1 C6 C5 180.0 . .
C2 C1 C6 C14 180.000(1) . .
Ge1 C1 C6 C14 0.000(1) . .
C4 C5 C6 C1 0.000(1) . .
C4 C5 C6 C14 180.000(1) . .
C3 C2 C7 C8 -88.2(4) . 6
C1 C2 C7 C8 91.8(4) . 6
C3 C2 C7 C8 88.2(4) . .
C1 C2 C7 C8 -91.8(4) . .
C8 C7 C8 C9 -2.1(8) 6 .
C2 C7 C8 C9 -178.5(4) . .
C8 C7 C8 C11 170.3(6) 6 .
C2 C7 C8 C11 -6.1(8) . .
C8 C7 C8 C11A 179.6(5) 6 .
C2 C7 C8 C11A 3.3(8) . .
C7 C8 C9 C10 -1.0(10) . .
C11 C8 C9 C10 -173.4(9) . .
C11A C8 C9 C10 177.2(8) . .
C8 C9 C10 C9 4.0(15) . 6
C7 C8 C11 C13 139.4(6) . .
C9 C8 C11 C13 -48.6(9) . .
C11A C8 C11 C13 46(6) . .
C7 C8 C11 C12 -114.0(7) . .
C9 C8 C11 C12 58.0(9) . .
C11A C8 C11 C12 152(6) . .
C7 C8 C11A C13A 108.3(11) . .
C9 C8 C11A C13A -69.8(13) . .
C11 C8 C11A C13A -160(7) . .
C7 C8 C11A C12A -110.9(10) . .
C9 C8 C11A C12A 70.9(11) . .
C11 C8 C11A C12A -20(6) . .
C1 C6 C14 C15 -92.2(4) . .
C5 C6 C14 C15 87.8(4) . .
C1 C6 C14 C15 92.2(4) . 6
C5 C6 C14 C15 -87.8(4) . 6
C15 C14 C15 C16 -1.5(7) 6 .
C6 C14 C15 C16 -177.1(4) . .
C15 C14 C15 C18 176.0(3) 6 .
C6 C14 C15 C18 0.4(6) . .
C14 C15 C16 C17 2.1(6) . .
C18 C15 C16 C17 -175.4(4) . .
C15 C16 C17 C16 -2.6(8) . 6
C16 C15 C18 C20 72.5(5) . .
C14 C15 C18 C20 -105.0(5) . .
C16 C15 C18 C19 -51.4(5) . .
C14 C15 C18 C19 131.1(5) . .
C24 O21 C21 C22 16.4(12) . .
O21 C21 C22 C23 -36.2(11) . .
C21 C22 C23 C24 43.8(11) . .
C22 C23 C24 O21 -36.6(11) . .
C21 O21 C24 C23 12.9(12) . .
