#------------------------------------------------------------------------------
#$Date: 2016-03-21 08:38:44 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178609 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/20/4072024.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_4072024
loop_
_publ_author_name
'Ionkin, Alex S.'
'Marshall, William J.'
'Fish, Brian M.'
'Marchione, Alexander A.'
'Howe, Laurie A.'
'Davidson, Fredric'
'McEwen, Charles N.'
_publ_section_title
;
 Dual Supermesityl Stabilization: 1-Alkyl-1H-[1,2,4]triphospholes, with
 Among the Most Planar and Least Sterically Hindered σ3,λ3-Phosphorus
 Atoms, and Novel C2P3S4Folded Heterocycles†
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              5118
_journal_paper_doi               10.1021/om800528g
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C45 H65 P3'
_chemical_formula_weight         698.88
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.659(5)
_cell_length_b                   11.857(5)
_cell_length_c                   25.308(14)
_cell_measurement_temperature    293(2)
_cell_volume                     4099(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_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  0.0638
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            15450
_diffrn_reflns_theta_full        26.55
_diffrn_reflns_theta_max         26.55
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ireg.blok
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.480
_exptl_crystal_size_min          0.450
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.882
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2214
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.1368
_refine_ls_R_factor_gt           0.1064
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1708P)²+10.1022P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2951
_refine_ls_wR_factor_ref         0.3239
_reflns_number_gt                1532
_reflns_number_total             2214
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800528g_si_001.cif
_cod_data_source_block           07076
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      Cmca
_cod_database_code               4072024
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'x, -y, -z'
'-x, y+1/2, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'-x, y, z'
'x, -y-1/2, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y, 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_group
P1 P 0.0000 -0.0357(2) 0.00614(10) 0.0399(7) Uani 0.50 2 d SP .
C1 C 0.0000 0.0887(7) 0.0403(3) 0.036(2) Uani 0.50 2 d SP .
P2 P 0.0000 0.2067(2) 0.00083(11) 0.0565(9) Uani 0.50 2 d SP .
C2 C 0.0000 0.0116(8) -0.0588(4) 0.044(2) Uani 0.50 2 d SP .
P3 P 0.0000 0.1531(3) -0.07517(12) 0.0801(14) Uani 0.50 2 d SP .
C3 C 0.0000 0.3364(8) 0.0323(4) 0.097(7) Uani 0.50 2 d SP .
C4 C 0.0000 0.4428(9) 0.0061(5) 0.130(4) Uani 1 2 d S .
C5 C 0.0000 0.5369(5) 0.0444(3) 0.0673(17) Uani 1 2 d S .
C6 C 0.0000 0.6443(11) 0.0177(11) 0.123(9) Uani 0.50 2 d SP .
C7 C 0.0000 0.4346(14) 0.0678(6) 0.075(4) Uani 0.50 2 d SP .
C11 C 0.0000 0.0936(7) 0.1013(2) 0.0665(18) Uani 1 2 d S .
C12 C 0.0900(3) 0.1249(3) 0.12477(14) 0.0497(10) Uani 1 1 d . .
C13 C 0.0859(3) 0.1953(3) 0.16838(14) 0.0531(10) Uani 1 1 d . .
H13A H 0.1446 0.2173 0.1839 0.064 Uiso 1 1 calc R .
C14 C 0.0000 0.2348(5) 0.1902(2) 0.0523(14) Uani 1 2 d S .
C15 C 0.1917(3) 0.0861(4) 0.10596(16) 0.0541(10) Uani 1 1 d . .
C16 C 0.1986(6) -0.0404(5) 0.1032(3) 0.099(2) Uani 1 1 d . .
H16A H 0.1556 -0.0679 0.0761 0.149 Uiso 1 1 calc R .
H16B H 0.1800 -0.0721 0.1366 0.149 Uiso 1 1 calc R .
H16C H 0.2647 -0.0618 0.0951 0.149 Uiso 1 1 calc R .
C17 C 0.2193(4) 0.1375(5) 0.0527(2) 0.0787(15) Uani 1 1 d . .
H17A H 0.1729 0.1141 0.0264 0.118 Uiso 1 1 calc R .
H17B H 0.2836 0.1125 0.0428 0.118 Uiso 1 1 calc R .
H17C H 0.2188 0.2183 0.0555 0.118 Uiso 1 1 calc R .
C18 C 0.2718(4) 0.1227(5) 0.1447(2) 0.0865(17) Uani 1 1 d . .
H18A H 0.3332 0.0904 0.1342 0.130 Uiso 1 1 calc R .
H18B H 0.2554 0.0973 0.1796 0.130 Uiso 1 1 calc R .
H18C H 0.2770 0.2035 0.1446 0.130 Uiso 1 1 calc R .
C19 C 0.0000 0.3146(6) 0.2372(2) 0.0671(18) Uani 1 2 d S .
C20 C -0.1027(17) 0.369(2) 0.2481(6) 0.113(7) Uani 0.50 1 d P 1
C21 C 0.0000 0.2457(10) 0.2876(3) 0.135(5) Uani 1 2 d S 1
C22 C 0.072(2) 0.4105(17) 0.2258(7) 0.150(12) Uani 0.50 1 d P 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'
P P 0.1023 0.0942 '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
P1 P1 C1 98.0(5) 9 9
P1 P1 C2 98.1(5) 9 9
C1 P1 C2 164.0(6) 9 9
P1 P1 C1 50.5(4) 9 .
C1 P1 C1 148.5(3) 9 .
C2 P1 C1 47.5(5) 9 .
P1 P1 C2 51.0(4) 9 .
C1 P1 C2 47.0(5) 9 .
C2 P1 C2 149.1(3) 9 .
C1 P1 C2 101.5(4) . .
P1 P1 P2 154.9(4) 9 9
C1 P1 P2 56.9(4) 9 9
C2 P1 P2 107.1(4) 9 9
C1 P1 P2 154.6(3) . 9
C2 P1 P2 103.9(3) . 9
P1 P1 P3 148.7(4) 9 9
C1 P1 P3 113.3(4) 9 9
C2 P1 P3 50.7(4) 9 9
C1 P1 P3 98.2(3) . 9
C2 P1 P3 160.3(3) . 9
P2 P1 P3 56.42(13) 9 9
C2 C1 P1 83.4(6) 9 9
C2 C1 C11 70.6(7) 9 .
P1 C1 C11 154.0(8) 9 .
C2 C1 P1 51.9(5) 9 .
P1 C1 P1 31.5(3) 9 .
C11 C1 P1 122.5(6) . .
C2 C1 P2 166.1(8) 9 .
P1 C1 P2 82.7(5) 9 .
C11 C1 P2 123.3(6) . .
P1 C1 P2 114.2(5) . .
C1 P2 C3 117.1(5) . .
C1 P2 C6 159.3(9) . 9_565
C3 P2 C6 42.2(8) . 9_565
C1 P2 P3 107.2(3) . .
C3 P2 P3 135.7(4) . .
C6 P2 P3 93.4(9) 9_565 .
C1 P2 P1 40.5(3) . 9
C3 P2 P1 157.6(4) . 9
C6 P2 P1 160.2(9) 9_565 9
P3 P2 P1 66.75(14) . 9
C1 C2 P1 80.6(7) 9 9
C1 C2 C11 62.3(6) 9 9
P1 C2 C11 142.9(8) 9 9
C1 C2 P3 172.3(8) 9 .
P1 C2 P3 91.8(5) 9 .
C11 C2 P3 125.4(7) 9 .
C1 C2 P1 49.6(5) 9 .
P1 C2 P1 30.9(3) 9 .
C11 C2 P1 111.9(6) 9 .
P3 C2 P1 122.7(5) . .
C2 P3 P2 94.4(3) . .
C2 P3 P1 37.6(3) . 9
P2 P3 P1 56.83(13) . 9
C6 C3 C4 52.0(8) 9_565 .
C6 C3 C7 117.3(10) 9_565 .
C4 C3 C7 65.4(8) . .
C6 C3 P2 72.8(8) 9_565 .
C4 C3 P2 124.8(9) . .
C7 C3 P2 169.8(9) . .
C6 C4 C5 70.5(16) 9_565 9_565
C6 C4 C4 137(2) 9_565 9_565
C5 C4 C4 66.5(10) 9_565 9_565
C6 C4 C3 58.0(14) 9_565 .
C5 C4 C3 128.4(11) 9_565 .
C4 C4 C3 165.1(17) 9_565 .
C6 C4 C5 169.2(17) 9_565 .
C5 C4 C5 120.3(9) 9_565 .
C4 C4 C5 53.8(9) 9_565 .
C3 C4 C5 111.3(10) . .
C6 C4 C7 116.6(17) 9_565 .
C5 C4 C7 172.9(12) 9_565 .
C4 C4 C7 106.4(15) 9_565 .
C3 C4 C7 58.7(9) . .
C5 C4 C7 52.6(8) . .
C4 C5 C7 126.7(11) 9_565 .
C4 C5 C6 51.3(11) 9_565 .
C7 C5 C6 178.1(13) . .
C4 C5 C4 59.7(9) 9_565 .
C7 C5 C4 67.0(9) . .
C6 C5 C4 111.1(12) . .
C4 C6 C3 70.0(15) 9_565 9_565
C4 C6 C5 58.2(9) 9_565 .
C3 C6 C5 128.2(14) 9_565 .
C4 C6 P2 135(2) 9_565 9_565
C3 C6 P2 64.9(10) 9_565 9_565
C5 C6 P2 166.9(18) . 9_565
C5 C7 C3 116.4(11) . .
C5 C7 C4 60.4(7) . .
C3 C7 C4 56.0(8) . .
C12 C11 C12 120.6(5) 11 .
C12 C11 C1 115.5(3) 11 .
C12 C11 C1 115.5(3) . .
C12 C11 C2 118.2(3) 11 9
C12 C11 C2 118.2(3) . 9
C1 C11 C2 47.1(5) . 9
C13 C12 C11 117.2(4) . .
C13 C12 C15 117.6(4) . .
C11 C12 C15 125.2(4) . .
C14 C13 C12 124.0(4) . .
C13 C14 C13 116.6(5) 11 .
C13 C14 C19 121.7(3) 11 .
C13 C14 C19 121.7(3) . .
C16 C15 C17 109.9(4) . .
C16 C15 C18 105.5(4) . .
C17 C15 C18 106.0(4) . .
C16 C15 C12 111.7(4) . .
C17 C15 C12 112.1(4) . .
C18 C15 C12 111.2(4) . .
C21 C19 C14 108.9(6) . .
C21 C19 C22 124.1(10) . 11
C14 C19 C22 108.4(8) . 11
C21 C19 C22 124.1(10) . .
C14 C19 C22 108.4(8) . .
C22 C19 C22 80(3) 11 .
C21 C19 C20 94.3(8) . .
C14 C19 C20 113.2(8) . .
C22 C19 C20 32.2(13) 11 .
C22 C19 C20 107.4(14) . .
C21 C19 C20 94.3(8) . 11
C14 C19 C20 113.2(8) . 11
C22 C19 C20 107.4(14) 11 11
C22 C19 C20 32.2(13) . 11
C20 C19 C20 126.9(18) . 11
C22 C20 C19 71(3) 11 .
C20 C22 C19 76(2) 11 .
C20 C22 C22 120(3) 11 11
C19 C22 C22 50.2(13) . 11
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 P1 0.902(5) 9
P1 C1 1.332(9) 9
P1 C2 1.363(10) 9
P1 C1 1.709(9) .
P1 C2 1.737(10) .
P1 P2 2.035(4) 9
P1 P3 2.234(4) 9
C1 C2 1.278(13) 9
C1 P1 1.332(9) 9
C1 C11 1.545(10) .
C1 P2 1.718(9) .
P2 C3 1.732(10) .
P2 C6 1.827(17) 9_565
P2 P3 2.026(4) .
P2 P1 2.035(4) 9
C2 C1 1.278(13) 9
C2 P1 1.363(10) 9
C2 C11 1.646(11) 9
C2 P3 1.729(10) .
P3 P1 2.234(4) 9
C3 C6 1.29(3) 9_565
C3 C4 1.426(14) .
C3 C7 1.47(2) .
C4 C6 1.195(19) 9_565
C4 C5 1.300(14) 9_565
C4 C4 1.39(2) 9_565
C4 C5 1.477(14) .
C4 C7 1.56(2) .
C5 C4 1.300(14) 9_565
C5 C7 1.350(15) .
C5 C6 1.44(2) .
C6 C4 1.195(19) 9_565
C6 C3 1.29(3) 9_565
C6 P2 1.827(17) 9_565
C11 C12 1.415(5) 11
C11 C12 1.415(5) .
C11 C2 1.646(11) 9
C12 C13 1.385(5) .
C12 C15 1.539(6) .
C13 C14 1.378(5) .
C14 C13 1.378(5) 11
C14 C19 1.520(8) .
C15 C16 1.504(7) .
C15 C17 1.526(7) .
C15 C18 1.532(6) .
C19 C21 1.513(11) .
C19 C22 1.53(2) 11
C19 C22 1.53(2) .
C19 C20 1.57(2) .
C19 C20 1.57(2) 11
C20 C22 0.86(4) 11
C22 C20 0.86(4) 11
C22 C22 1.96(7) 11
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
P1 P1 C1 C2 180.0 9 9
C1 P1 C1 C2 180.0 9 9
C2 P1 C1 C2 180.0 . 9
P2 P1 C1 C2 0.0 9 9
P3 P1 C1 C2 0.0 9 9
C1 P1 C1 P1 0.0 9 9
C2 P1 C1 P1 180.0 9 9
C2 P1 C1 P1 0.0 . 9
P2 P1 C1 P1 180.0 9 9
P3 P1 C1 P1 180.0 9 9
P1 P1 C1 C11 180.0 9 .
C1 P1 C1 C11 180.0 9 .
C2 P1 C1 C11 0.0 9 .
C2 P1 C1 C11 180.0 . .
P2 P1 C1 C11 0.0 9 .
P3 P1 C1 C11 0.0 9 .
P1 P1 C1 P2 0.0 9 .
C1 P1 C1 P2 0.0 9 .
C2 P1 C1 P2 180.0 9 .
C2 P1 C1 P2 0.0 . .
P2 P1 C1 P2 180.0 9 .
P3 P1 C1 P2 180.0 9 .
C2 C1 P2 C3 -179.994(1) 9 .
P1 C1 P2 C3 180.0 9 .
C11 C1 P2 C3 0.0 . .
P1 C1 P2 C3 180.0 . .
C2 C1 P2 C6 -179.991(2) 9 9_565
P1 C1 P2 C6 180.004(2) 9 9_565
C11 C1 P2 C6 0.003(2) . 9_565
P1 C1 P2 C6 180.003(2) . 9_565
C2 C1 P2 P3 0.006(1) 9 .
P1 C1 P2 P3 0.0 9 .
C11 C1 P2 P3 180.0 . .
P1 C1 P2 P3 0.0 . .
C2 C1 P2 P1 0.0 9 9
C11 C1 P2 P1 180.0 . 9
P1 C1 P2 P1 0.0 . 9
P1 P1 C2 C1 180.0 9 9
C2 P1 C2 C1 180.0 9 9
C1 P1 C2 C1 180.0 . 9
P2 P1 C2 C1 0.0 9 9
P3 P1 C2 C1 0.0 9 9
C1 P1 C2 P1 180.0 9 9
C2 P1 C2 P1 0.0 9 9
C1 P1 C2 P1 0.0 . 9
P2 P1 C2 P1 180.0 9 9
P3 P1 C2 P1 -180.0 9 9
P1 P1 C2 C11 180.0 9 9
C1 P1 C2 C11 0.0 9 9
C2 P1 C2 C11 180.0 9 9
C1 P1 C2 C11 180.0 . 9
P2 P1 C2 C11 0.0 9 9
P3 P1 C2 C11 0.0 9 9
P1 P1 C2 P3 0.0 9 .
C1 P1 C2 P3 180.0 9 .
C2 P1 C2 P3 0.0 9 .
C1 P1 C2 P3 0.0 . .
P2 P1 C2 P3 180.0 9 .
P3 P1 C2 P3 180.0 9 .
C1 C2 P3 P2 -0.011(3) 9 .
P1 C2 P3 P2 0.0 9 .
C11 C2 P3 P2 180.0 9 .
P1 C2 P3 P2 0.0 . .
C1 C2 P3 P1 -0.010(3) 9 9
C11 C2 P3 P1 180.0 9 9
P1 C2 P3 P1 0.0 . 9
C1 P2 P3 C2 0.0 . .
C3 P2 P3 C2 180.0 . .
C6 P2 P3 C2 180.0 9_565 .
P1 P2 P3 C2 0.0 9 .
C1 P2 P3 P1 0.0 . 9
C3 P2 P3 P1 180.0 . 9
C6 P2 P3 P1 180.0 9_565 9
C1 P2 C3 C6 180.0 . 9_565
P3 P2 C3 C6 0.0 . 9_565
P1 P2 C3 C6 179.996(1) 9 9_565
C1 P2 C3 C4 180.000(1) . .
C6 P2 C3 C4 0.002(1) 9_565 .
P3 P2 C3 C4 0.000(1) . .
P1 P2 C3 C4 179.998(2) 9 .
C1 P2 C3 C7 0.000(7) . .
C6 P2 C3 C7 180.002(7) 9_565 .
P3 P2 C3 C7 180.000(7) . .
P1 P2 C3 C7 -0.002(7) 9 .
C7 C3 C4 C6 179.998(1) . 9_565
P2 C3 C4 C6 -0.002(1) . 9_565
C6 C3 C4 C5 0.0 9_565 9_565
C7 C3 C4 C5 179.998(2) . 9_565
P2 C3 C4 C5 -0.002(2) . 9_565
C6 C3 C4 C4 -179.993(7) 9_565 9_565
C7 C3 C4 C4 0.005(6) . 9_565
P2 C3 C4 C4 -179.995(6) . 9_565
C6 C3 C4 C5 180.002(1) 9_565 .
C7 C3 C4 C5 0.000(1) . .
P2 C3 C4 C5 180.0 . .
C6 C3 C4 C7 180.002(2) 9_565 .
P2 C3 C4 C7 180.000(2) . .
C6 C4 C5 C4 179.990(5) 9_565 9_565
C5 C4 C5 C4 0.000(2) 9_565 9_565
C3 C4 C5 C4 179.998(2) . 9_565
C7 C4 C5 C4 179.998(2) . 9_565
C6 C4 C5 C7 -0.008(5) 9_565 .
C5 C4 C5 C7 180.002(2) 9_565 .
C4 C4 C5 C7 180.002(2) 9_565 .
C3 C4 C5 C7 0.000(2) . .
C6 C4 C5 C6 179.992(6) 9_565 .
C5 C4 C5 C6 0.002(2) 9_565 .
C4 C4 C5 C6 0.002(2) 9_565 .
C3 C4 C5 C6 180.000(2) . .
C7 C4 C5 C6 180.000(2) . .
C7 C5 C6 C4 0.00(5) . 9_565
C4 C5 C6 C4 -0.002(1) . 9_565
C4 C5 C6 C3 0.000(2) 9_565 9_565
C7 C5 C6 C3 0.00(5) . 9_565
C4 C5 C6 C3 -0.002(2) . 9_565
C4 C5 C6 P2 -179.994(7) 9_565 9_565
C7 C5 C6 P2 180.00(5) . 9_565
C4 C5 C6 P2 180.004(5) . 9_565
C4 C5 C7 C3 -0.002(3) 9_565 .
C6 C5 C7 C3 0.00(6) . .
C4 C5 C7 C3 0.000(1) . .
C4 C5 C7 C4 -0.002(1) 9_565 .
C6 C5 C7 C4 0.00(6) . .
C6 C3 C7 C5 0.002(2) 9_565 .
C4 C3 C7 C5 0.000(1) . .
P2 C3 C7 C5 180.000(7) . .
C6 C3 C7 C4 0.002(1) 9_565 .
P2 C3 C7 C4 180.000(7) . .
C6 C4 C7 C5 179.998(2) 9_565 .
C5 C4 C7 C5 0.012(14) 9_565 .
C4 C4 C7 C5 0.001(1) 9_565 .
C3 C4 C7 C5 180.000(1) . .
C6 C4 C7 C3 -0.002(1) 9_565 .
C5 C4 C7 C3 -179.988(15) 9_565 .
C4 C4 C7 C3 180.001(2) 9_565 .
C5 C4 C7 C3 180.000(2) . .
C2 C1 C11 C12 -105.8(5) 9 11
P1 C1 C11 C12 -105.8(5) 9 11
P1 C1 C11 C12 -105.8(5) . 11
P2 C1 C11 C12 74.2(5) . 11
C2 C1 C11 C12 105.8(5) 9 .
P1 C1 C11 C12 105.8(5) 9 .
P1 C1 C11 C12 105.8(5) . .
P2 C1 C11 C12 -74.2(5) . .
P1 C1 C11 C2 0.0 9 9
P1 C1 C11 C2 0.0 . 9
P2 C1 C11 C2 180.0 . 9
C12 C11 C12 C13 -5.8(9) 11 .
C1 C11 C12 C13 140.8(5) . .
C2 C11 C12 C13 -166.0(5) 9 .
C12 C11 C12 C15 173.7(4) 11 .
C1 C11 C12 C15 -39.7(9) . .
C2 C11 C12 C15 13.4(9) 9 .
C11 C12 C13 C14 0.9(7) . .
C15 C12 C13 C14 -178.7(4) . .
C12 C13 C14 C13 3.8(7) . 11
C12 C13 C14 C19 -178.3(5) . .
C13 C12 C15 C16 124.8(4) . .
C11 C12 C15 C16 -54.7(6) . .
C13 C12 C15 C17 -111.3(4) . .
C11 C12 C15 C17 69.2(6) . .
C13 C12 C15 C18 7.2(5) . .
C11 C12 C15 C18 -172.3(5) . .
C13 C14 C19 C21 88.9(4) 11 .
C13 C14 C19 C21 -88.9(4) . .
C13 C14 C19 C22 -48.6(15) 11 11
C13 C14 C19 C22 133.5(14) . 11
C13 C14 C19 C22 -133.5(14) 11 .
C13 C14 C19 C22 48.6(15) . .
C13 C14 C19 C20 -14.5(12) 11 .
C13 C14 C19 C20 167.7(10) . .
C13 C14 C19 C20 -167.7(10) 11 11
C13 C14 C19 C20 14.5(12) . 11
C21 C19 C20 C22 159(3) . 11
C14 C19 C20 C22 -88(3) . 11
C22 C19 C20 C22 32(3) . 11
C20 C19 C20 C22 61(3) 11 11
C21 C19 C22 C20 25(3) . 11
C14 C19 C22 C20 -104(2) . 11
C22 C19 C22 C20 149(2) 11 11
C20 C19 C22 C20 133(3) . 11
C21 C19 C22 C22 -124.4(12) . 11
C14 C19 C22 C22 106.1(8) . 11
C20 C19 C22 C22 -16.5(8) . 11
C20 C19 C22 C22 -149(2) 11 11
