#------------------------------------------------------------------------------
#$Date: 2016-04-04 13:48:36 +0300 (Mon, 04 Apr 2016) $
#$Revision: 181379 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/64/4086451.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_4086451
loop_
_publ_author_name
'Magnuson, Kevin W.'
'Oshiro, Shelly M.'
'Gurr, Joshua R.'
'Yoshida, Wesley Y.'
'Gembicky, Milan'
'Rheingold, Arnold L.'
'Hughes, Russell P.'
'Cain, Matthew F.'
_publ_contact_author_name
;
;
_publ_section_title
;
 Streamlined Preparation and Coordination Chemistry of Hybrid
 Phosphine--Phosphaalkene Ligands
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              855
_journal_page_last               859
_journal_paper_doi               10.1021/acs.organomet.6b00101
_journal_volume                  35
_journal_year                    2016
_chemical_formula_moiety         'C32 H54 P2'
_chemical_formula_sum            'C32 H54 P2'
_chemical_formula_weight         500.69
_chemical_name_common            SO7
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-02-05
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_cell_angle_alpha                101.584(4)
_cell_angle_beta                 109.156(4)
_cell_angle_gamma                99.100(5)
_cell_formula_units_Z            2
_cell_length_a                   9.8594(12)
_cell_length_b                   11.7510(16)
_cell_length_c                   14.647(2)
_cell_measurement_reflns_used    4945
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.20
_cell_volume                     1523.6(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XM (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Ultra'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7168
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.325
_diffrn_reflns_theta_min         1.529
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker TXS'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.160
_exptl_absorpt_correction_T_max  0.0962
_exptl_absorpt_correction_T_min  0.0627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0619 before and 0.0436 after correction.
The Ratio of minimum to maximum transmission is 0.6518.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.091
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         7168
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0410
_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)+(0.0469P)²+0.5630P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1078
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6211
_reflns_number_total             7168
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om6b00101_si_006.cif
_cod_data_source_block           cain02
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to the built-in table from CIF Core dictionary named 'cif_core.dic'
version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 4609 2016-04-01 06:22:49Z antanas 
;
_cod_database_code               4086451
_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.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.7815(9) 0.2185(9)
2. 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
3. Others
 Sof(C26')=Sof(H26D)=Sof(H26E)=Sof(H26F)=Sof(C27')=Sof(H27D)=Sof(H27E)=
 Sof(H27F)=Sof(C28')=Sof(H28D)=Sof(H28E)=Sof(H28F)=1-FVAR(1)
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C3(H3), C9(H9)
4.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B),
 C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B)
4.c Me refined with riding coordinates:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,
 H26C), C26'(H26D,H26E,H26F), C27(H27A,H27B,H27C), C27'(H27D,H27E,H27F),
 C28(H28A,H28B,H28C), C28'(H28D,H28E,H28F), C30(H30A,H30B,H30C), C31(H31A,H31B,
 H31C), C32(H32A,H32B,H32C)
4.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C17(H17), C19(H19)
;
_shelx_shelxl_version_number     2014/7
_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
P1 P 0.03235(4) 0.29342(4) 0.54168(3) 0.01620(9) Uani 1 1 d . . . . .
P2 P 0.00318(4) 0.09316(4) 0.74682(3) 0.01722(10) Uani 1 1 d . . . . .
C1 C -0.07932(17) 0.17704(14) 0.57582(11) 0.0181(3) Uani 1 1 d . . . . .
H1A H -0.1852 0.1771 0.5466 0.022 Uiso 1 1 calc R . . . .
H1B H -0.0679 0.0972 0.5465 0.022 Uiso 1 1 calc R . . . .
C2 C -0.03327(16) 0.19810(14) 0.68746(11) 0.0175(3) Uani 1 1 d . . . . .
H2 H -0.0244 0.2759 0.7265 0.021 Uiso 1 1 calc R . . . .
C3 C 0.15839(17) 0.21258(14) 0.49940(12) 0.0180(3) Uani 1 1 d . . . . .
H3 H 0.0976 0.1443 0.4390 0.022 Uiso 1 1 calc R . . . .
C4 C 0.2590(2) 0.29983(17) 0.46994(15) 0.0298(4) Uani 1 1 d . . . . .
H4A H 0.1972 0.3255 0.4131 0.036 Uiso 1 1 calc R . . . .
H4B H 0.3110 0.3719 0.5273 0.036 Uiso 1 1 calc R . . . .
C5 C 0.3735(2) 0.24411(18) 0.43974(15) 0.0314(4) Uani 1 1 d . . . . .
H5A H 0.3220 0.1780 0.3774 0.038 Uiso 1 1 calc R . . . .
H5B H 0.4394 0.3052 0.4257 0.038 Uiso 1 1 calc R . . . .
C6 C 0.46591(18) 0.19616(17) 0.52176(14) 0.0271(4) Uani 1 1 d . . . . .
H6A H 0.5263 0.2634 0.5818 0.033 Uiso 1 1 calc R . . . .
H6B H 0.5340 0.1560 0.4982 0.033 Uiso 1 1 calc R . . . .
C7 C 0.36626(19) 0.10756(17) 0.54954(14) 0.0260(4) Uani 1 1 d . . . . .
H7A H 0.4277 0.0806 0.6055 0.031 Uiso 1 1 calc R . . . .
H7B H 0.3137 0.0365 0.4913 0.031 Uiso 1 1 calc R . . . .
C8 C 0.25304(18) 0.16397(16) 0.58074(12) 0.0231(3) Uani 1 1 d . . . . .
H8A H 0.1879 0.1031 0.5956 0.028 Uiso 1 1 calc R . . . .
H8B H 0.3057 0.2300 0.6429 0.028 Uiso 1 1 calc R . . . .
C9 C -0.10530(17) 0.29703(14) 0.42005(11) 0.0176(3) Uani 1 1 d . . . . .
H9 H -0.0489 0.3429 0.3879 0.021 Uiso 1 1 calc R . . . .
C10 C -0.21328(17) 0.36961(14) 0.44127(12) 0.0205(3) Uani 1 1 d . . . . .
H10A H -0.2680 0.3293 0.4765 0.025 Uiso 1 1 calc R . . . .
H10B H -0.1566 0.4501 0.4861 0.025 Uiso 1 1 calc R . . . .
C11 C -0.32393(18) 0.38284(15) 0.34460(13) 0.0243(3) Uani 1 1 d . . . . .
H11A H -0.3956 0.4253 0.3609 0.029 Uiso 1 1 calc R . . . .
H11B H -0.2705 0.4314 0.3134 0.029 Uiso 1 1 calc R . . . .
C12 C -0.40703(18) 0.26069(15) 0.27045(12) 0.0235(3) Uani 1 1 d . . . . .
H12A H -0.4674 0.2148 0.2994 0.028 Uiso 1 1 calc R . . . .
H12B H -0.4748 0.2717 0.2077 0.028 Uiso 1 1 calc R . . . .
C13 C -0.30011(19) 0.19070(16) 0.24674(12) 0.0247(4) Uani 1 1 d . . . . .
H13A H -0.2456 0.2332 0.2126 0.030 Uiso 1 1 calc R . . . .
H13B H -0.3563 0.1108 0.2006 0.030 Uiso 1 1 calc R . . . .
C14 C -0.18964(19) 0.17595(15) 0.34291(12) 0.0231(3) Uani 1 1 d . . . . .
H14A H -0.1180 0.1340 0.3259 0.028 Uiso 1 1 calc R . . . .
H14B H -0.2435 0.1258 0.3729 0.028 Uiso 1 1 calc R . . . .
C15 C 0.05190(16) 0.17737(13) 0.87948(11) 0.0157(3) Uani 1 1 d . . . . .
C16 C -0.05518(16) 0.16726(14) 0.92475(11) 0.0161(3) Uani 1 1 d . . . . .
C17 C -0.02708(17) 0.25103(14) 1.01567(11) 0.0174(3) Uani 1 1 d . . . . .
H17 H -0.0999 0.2463 1.0450 0.021 Uiso 1 1 calc R . . . .
C18 C 0.10282(18) 0.34074(14) 1.06468(11) 0.0174(3) Uani 1 1 d . . . . .
C19 C 0.21047(17) 0.34059(14) 1.02361(12) 0.0191(3) Uani 1 1 d . . . . .
H19 H 0.3020 0.3986 1.0584 0.023 Uiso 1 1 calc R . . . .
C20 C 0.19237(17) 0.26002(14) 0.93401(11) 0.0177(3) Uani 1 1 d . . . . .
C21 C -0.19989(16) 0.06643(14) 0.88081(12) 0.0184(3) Uani 1 1 d . . . . .
C22 C -0.31367(17) 0.08472(16) 0.78705(12) 0.0221(3) Uani 1 1 d . . . . .
H22A H -0.3340 0.1636 0.8038 0.033 Uiso 1 1 calc R . . . .
H22B H -0.2738 0.0797 0.7337 0.033 Uiso 1 1 calc R . . . .
H22C H -0.4055 0.0224 0.7640 0.033 Uiso 1 1 calc R . . . .
C23 C -0.16624(18) -0.05728(14) 0.85602(13) 0.0226(3) Uani 1 1 d . . . . .
H23A H -0.0938 -0.0677 0.9162 0.034 Uiso 1 1 calc R . . . .
H23B H -0.2576 -0.1200 0.8332 0.034 Uiso 1 1 calc R . . . .
H23C H -0.1259 -0.0628 0.8029 0.034 Uiso 1 1 calc R . . . .
C24 C -0.27559(19) 0.06149(17) 0.95739(13) 0.0258(4) Uani 1 1 d . . . . .
H24A H -0.2066 0.0499 1.0185 0.039 Uiso 1 1 calc R . . . .
H24B H -0.3044 0.1367 0.9740 0.039 Uiso 1 1 calc R . . . .
H24C H -0.3638 -0.0053 0.9283 0.039 Uiso 1 1 calc R . . . .
C25 C 0.1328(2) 0.43485(15) 1.16322(12) 0.0226(3) Uani 1 1 d . . . . .
C26 C 0.0093(3) 0.4197(2) 1.20132(17) 0.0319(6) Uani 0.863(5) 1 d . . P A 1
H26A H 0.0351 0.4821 1.2639 0.048 Uiso 0.863(5) 1 calc R . P A 1
H26B H -0.0814 0.4264 1.1511 0.048 Uiso 0.863(5) 1 calc R . P A 1
H26C H -0.0067 0.3408 1.2139 0.048 Uiso 0.863(5) 1 calc R . P A 1
C26' C -0.0503(16) 0.4609(13) 1.1475(11) 0.032(4) Uani 0.137(5) 1 d . . P A 2
H26D H -0.1186 0.3857 1.1388 0.049 Uiso 0.137(5) 1 calc R . P A 2
H26E H -0.0439 0.5204 1.2072 0.049 Uiso 0.137(5) 1 calc R . P A 2
H26F H -0.0866 0.4905 1.0882 0.049 Uiso 0.137(5) 1 calc R . P A 2
C27 C 0.2762(3) 0.4252(2) 1.24566(15) 0.0301(6) Uani 0.863(5) 1 d . . P A 1
H27A H 0.3586 0.4349 1.2222 0.045 Uiso 0.863(5) 1 calc R . P A 1
H27B H 0.3002 0.4881 1.3076 0.045 Uiso 0.863(5) 1 calc R . P A 1
H27C H 0.2595 0.3466 1.2587 0.045 Uiso 0.863(5) 1 calc R . P A 1
C27' C 0.148(3) 0.3748(18) 1.2420(12) 0.058(7) Uani 0.137(5) 1 d . . P A 2
H27D H 0.0810 0.2948 1.2143 0.087 Uiso 0.137(5) 1 calc R . P A 2
H27E H 0.2504 0.3677 1.2699 0.087 Uiso 0.137(5) 1 calc R . P A 2
H27F H 0.1235 0.4214 1.2952 0.087 Uiso 0.137(5) 1 calc R . P A 2
C28 C 0.1650(4) 0.5614(4) 1.1484(3) 0.0264(7) Uani 0.863(5) 1 d . . P A 1
H28A H 0.2459 0.5704 1.1235 0.040 Uiso 0.863(5) 1 calc R . P A 1
H28B H 0.0760 0.5727 1.0997 0.040 Uiso 0.863(5) 1 calc R . P A 1
H28C H 0.1934 0.6215 1.2127 0.040 Uiso 0.863(5) 1 calc R . P A 1
C28' C 0.205(4) 0.542(2) 1.173(2) 0.040(6) Uani 0.137(5) 1 d . . P A 2
H28D H 0.1736 0.5608 1.1085 0.061 Uiso 0.137(5) 1 calc R . P A 2
H28E H 0.1844 0.5999 1.2223 0.061 Uiso 0.137(5) 1 calc R . P A 2
H28F H 0.3113 0.5462 1.1970 0.061 Uiso 0.137(5) 1 calc R . P A 2
C29 C 0.32812(17) 0.26853(15) 0.90215(12) 0.0210(3) Uani 1 1 d . . . . .
C30 C 0.47356(19) 0.31408(19) 0.99470(14) 0.0341(5) Uani 1 1 d . . . . .
H30A H 0.4784 0.2589 1.0371 0.051 Uiso 1 1 calc R . . . .
H30B H 0.5577 0.3184 0.9728 0.051 Uiso 1 1 calc R . . . .
H30C H 0.4772 0.3939 1.0330 0.051 Uiso 1 1 calc R . . . .
C31 C 0.3254(2) 0.35764(16) 0.83792(14) 0.0276(4) Uani 1 1 d . . . . .
H31A H 0.2338 0.3309 0.7783 0.041 Uiso 1 1 calc R . . . .
H31B H 0.3301 0.4371 0.8774 0.041 Uiso 1 1 calc R . . . .
H31C H 0.4106 0.3617 0.8172 0.041 Uiso 1 1 calc R . . . .
C32 C 0.33999(18) 0.14659(16) 0.84683(13) 0.0238(3) Uani 1 1 d . . . . .
H32A H 0.3415 0.0912 0.8888 0.036 Uiso 1 1 calc R . . . .
H32B H 0.2547 0.1139 0.7834 0.036 Uiso 1 1 calc R . . . .
H32C H 0.4313 0.1571 0.8331 0.036 Uiso 1 1 calc R . . . .
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
C3 P1 C1 102.90(7) . .
C3 P1 C9 101.96(7) . .
C9 P1 C1 100.83(7) . .
C2 P2 C15 101.59(7) . .
C2 C1 P1 112.22(11) . .
C1 C2 P2 123.87(12) . .
C4 C3 P1 108.24(11) . .
C8 C3 P1 112.26(11) . .
C8 C3 C4 109.61(13) . .
C5 C4 C3 112.43(15) . .
C6 C5 C4 111.60(16) . .
C5 C6 C7 110.36(14) . .
C6 C7 C8 111.36(15) . .
C3 C8 C7 112.25(14) . .
C10 C9 P1 109.09(10) . .
C10 C9 C14 110.74(13) . .
C14 C9 P1 116.83(12) . .
C11 C10 C9 111.89(13) . .
C12 C11 C10 110.98(14) . .
C13 C12 C11 110.97(14) . .
C12 C13 C14 110.86(14) . .
C13 C14 C9 111.88(14) . .
C16 C15 P2 120.03(11) . .
C16 C15 C20 119.37(13) . .
C20 C15 P2 120.40(11) . .
C15 C16 C21 123.75(13) . .
C17 C16 C15 118.32(14) . .
C17 C16 C21 117.91(13) . .
C18 C17 C16 122.75(14) . .
C17 C18 C25 123.03(14) . .
C19 C18 C17 117.26(14) . .
C19 C18 C25 119.67(14) . .
C18 C19 C20 123.67(14) . .
C15 C20 C29 125.55(13) . .
C19 C20 C15 117.83(14) . .
C19 C20 C29 116.62(13) . .
C22 C21 C16 111.82(13) . .
C22 C21 C23 110.32(13) . .
C22 C21 C24 106.83(13) . .
C23 C21 C16 110.62(12) . .
C23 C21 C24 105.29(14) . .
C24 C21 C16 111.70(13) . .
C18 C25 C26' 102.6(4) . .
C18 C25 C27 108.65(14) . .
C18 C25 C28 109.38(19) . .
C26 C25 C18 113.52(15) . .
C26 C25 C27 108.13(17) . .
C26 C25 C28 110.1(2) . .
C27' C25 C18 108.3(7) . .
C27' C25 C26' 98.1(10) . .
C28 C25 C27 106.80(19) . .
C28' C25 C18 116.3(11) . .
C28' C25 C26' 100.1(13) . .
C28' C25 C27' 126.1(15) . .
C30 C29 C20 110.89(13) . .
C30 C29 C32 104.06(14) . .
C31 C29 C20 109.91(14) . .
C31 C29 C30 107.62(15) . .
C31 C29 C32 110.70(14) . .
C32 C29 C20 113.40(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 C1 1.8687(16) .
P1 C3 1.8634(16) .
P1 C9 1.8652(16) .
P2 C2 1.6648(17) .
P2 C15 1.8575(15) .
C1 C2 1.502(2) .
C3 C4 1.535(2) .
C3 C8 1.526(2) .
C4 C5 1.531(2) .
C5 C6 1.519(3) .
C6 C7 1.524(2) .
C7 C8 1.530(2) .
C9 C10 1.535(2) .
C9 C14 1.535(2) .
C10 C11 1.532(2) .
C11 C12 1.526(2) .
C12 C13 1.519(2) .
C13 C14 1.533(2) .
C15 C16 1.421(2) .
C15 C20 1.427(2) .
C16 C17 1.402(2) .
C16 C21 1.552(2) .
C17 C18 1.390(2) .
C18 C19 1.381(2) .
C18 C25 1.539(2) .
C19 C20 1.394(2) .
C20 C29 1.551(2) .
C21 C22 1.541(2) .
C21 C23 1.541(2) .
C21 C24 1.543(2) .
C25 C26 1.498(3) .
C25 C26' 1.827(14) .
C25 C27 1.567(3) .
C25 C27' 1.449(17) .
C25 C28 1.544(4) .
C25 C28' 1.30(3) .
C29 C30 1.540(2) .
C29 C31 1.540(3) .
C29 C32 1.540(2) .
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.7815(9)
2 0.2185(9)
