#------------------------------------------------------------------------------
#$Date: 2021-08-26 04:25:24 +0300 (Thu, 26 Aug 2021) $
#$Revision: 268224 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/34/7243450.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_7243450
loop_
_publ_author_name
'Chinen, Beatrice L.'
'Hyvl, Jakub'
'Brayton, Daniel F.'
'Riek, Matthew M.'
'Yoshida, Wesley Y.'
'Chapp, Timothy W.'
'Rheingold, Arnold L.'
'Cain, Matthew F.'
_publ_section_title
;
 Trimerization and cyclization of reactive P-functionalities confined
 within OCO pincers
;
_journal_issue                   46
_journal_name_full               'RSC Advances'
_journal_page_first              28602
_journal_page_last               28613
_journal_paper_doi               10.1039/D1RA05926B
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C78 H87 O6 P3'
_chemical_formula_sum            'C78 H87 O6 P3'
_chemical_formula_weight         1213.38
_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
_audit_creation_date             2017-06-30
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.06.29 svn.r3433 for OlexSys, GUI svn.r5356)
;
_audit_update_record
;
2021-07-08 deposited with the CCDC.	2021-08-10 downloaded from the CCDC.
;
_cell_angle_alpha                100.80(3)
_cell_angle_beta                 94.78(2)
_cell_angle_gamma                103.351(19)
_cell_formula_units_Z            2
_cell_length_a                   10.515(5)
_cell_length_b                   15.037(8)
_cell_length_c                   22.719(11)
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.714
_cell_measurement_theta_min      2.305
_cell_volume                     3403(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX2 v2014.11-0 (Bruker, 2014)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_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 0.990
_diffrn_measured_fraction_theta_max 0.670
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0824
_diffrn_reflns_av_unetI/netI     0.0804
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.670
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            45744
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.670
_diffrn_reflns_theta_full        23.409
_diffrn_reflns_theta_max         23.409
_diffrn_reflns_theta_min         1.425
_diffrn_source                   'sealed tube'
_diffrn_source_type              fine-focus
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.140
_exptl_absorpt_correction_T_max  0.2571
_exptl_absorpt_correction_T_min  0.2038
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1176 before and 0.0648 after correction. The Ratio of minimum to maximum transmission is 0.7927. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_description       needle
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     803
_refine_ls_number_reflns         9821
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.1154
_refine_ls_R_factor_gt           0.0788
_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)+(0.0134P)²+15.2377P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1660
_refine_ls_wR_factor_ref         0.1799
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6904
_reflns_number_total             9821
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ra05926b2.cif
_cod_data_source_block           cain58
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7243450
_shelx_shelxl_version_number     2014/7
_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_max   0.994
_shelx_estimated_absorpt_t_min   0.962
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.9938(5)
 0.0062(5)
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.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C7(H7A,H7B), C59(H59A,H59B), C69(H69A,H69B), C33(H33A,H33B),
 C43(H43A,H43B)
3.b Aromatic/amide H refined with riding coordinates:
 C57(H57), C3(H3), C55(H55), C20(H20), C22(H22), C74(H74), C72(H72), C38(H38),
 C5(H5), C56(H56), C64(H64), C4(H4), C31(H31), C62(H62), C36(H36), C29(H29),
 C48(H48), C10(H10), C30(H30), C12(H12), C46(H46)
3.c Idealised Me refined as rotating group:
 C76(H76A,H76B,H76C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C50(H50A,H50B,
 H50C), C40(H40A,H40B,H40C), C25(H25A,H25B,H25C), C66(H66A,H66B,H66C), C78(H78A,
 H78B,H78C), C16(H16A,H16B,H16C), C77(H77A,H77B,H77C), C68(H68A,H68B,H68C),
 C41(H41A,H41B,H41C), C67(H67A,H67B,H67C), C14(H14A,H14B,H14C), C42(H42A,H42B,
 H42C), C52(H52A,H52B,H52C), C15(H15A,H15B,H15C), C51(H51A,H51B,H51C)
;
_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
P2 P 0.27531(12) 0.73306(10) 0.70456(6) 0.0227(3) Uani 1 1 d . . . . .
P3 P 0.11065(12) 0.60595(10) 0.69161(6) 0.0233(3) Uani 1 1 d . . . . .
P1 P 0.20464(12) 0.68538(10) 0.78430(6) 0.0229(3) Uani 1 1 d . . . . .
O6 O -0.0511(3) 0.3706(2) 0.70373(15) 0.0245(8) Uani 1 1 d . . . . .
O2 O 0.5561(3) 0.7449(2) 0.78244(15) 0.0246(8) Uani 1 1 d . . . . .
O1 O 0.0898(3) 0.5570(2) 0.93357(15) 0.0270(8) Uani 1 1 d . . . . .
O4 O 0.1390(3) 0.7449(3) 0.56882(16) 0.0333(9) Uani 1 1 d . . . . .
O3 O 0.4426(3) 1.0065(2) 0.81269(17) 0.0335(9) Uani 1 1 d . . . . .
O5 O 0.3542(3) 0.5448(3) 0.53672(15) 0.0321(9) Uani 1 1 d . . . . .
C6 C 0.2497(5) 0.5803(4) 0.8649(2) 0.0239(12) Uani 1 1 d . . . . .
C75 C -0.2555(5) 0.3940(4) 0.7362(2) 0.0239(12) Uani 1 1 d . . . . .
C58 C 0.1750(5) 0.4409(4) 0.7056(2) 0.0229(12) Uani 1 1 d . . . . .
C57 C 0.2456(5) 0.3728(4) 0.6975(2) 0.0252(12) Uani 1 1 d . . . . .
H57 H 0.2301 0.3245 0.7196 0.030 Uiso 1 1 calc R . . . .
C17 C 0.5027(5) 0.6476(4) 0.7585(2) 0.0245(12) Uani 1 1 d . . . . .
H17A H 0.5753 0.6176 0.7490 0.029 Uiso 1 1 calc R . . . .
H17B H 0.4438 0.6387 0.7204 0.029 Uiso 1 1 calc R . . . .
C3 C 0.4848(5) 0.5459(4) 0.8333(2) 0.0263(12) Uani 1 1 d . . . . .
H3 H 0.5661 0.5343 0.8231 0.032 Uiso 1 1 calc R . . . .
C28 C 0.0942(5) 0.8331(4) 0.6632(2) 0.0289(13) Uani 1 1 d . . . . .
C1 C 0.3045(4) 0.6163(3) 0.8166(2) 0.0187(11) Uani 1 1 d . . . . .
C2 C 0.4265(5) 0.6012(3) 0.8025(2) 0.0223(12) Uani 1 1 d . . . . .
C53 C 0.2001(4) 0.5136(3) 0.6746(2) 0.0202(11) Uani 1 1 d . . . . .
C18 C 0.6811(4) 0.7648(3) 0.8159(2) 0.0209(11) Uani 1 1 d . . . . .
C27 C 0.1925(4) 0.8299(4) 0.7089(2) 0.0224(12) Uani 1 1 d . . . . .
C7 C 0.1280(5) 0.6038(4) 0.8869(2) 0.0273(13) Uani 1 1 d . . . . .
H7A H 0.1456 0.6722 0.9021 0.033 Uiso 1 1 calc R . . . .
H7B H 0.0553 0.5850 0.8529 0.033 Uiso 1 1 calc R . . . .
C60 C 0.3811(5) 0.6111(4) 0.5010(2) 0.0261(12) Uani 1 1 d . . . . .
C23 C 0.7901(5) 0.7646(3) 0.7849(2) 0.0223(12) Uani 1 1 d . . . . .
C55 C 0.3564(5) 0.4428(4) 0.6238(2) 0.0275(13) Uani 1 1 d . . . . .
H55 H 0.4174 0.4424 0.5953 0.033 Uiso 1 1 calc R . . . .
C59 C 0.3093(5) 0.5827(4) 0.5915(2) 0.0303(13) Uani 1 1 d . . . . .
H59A H 0.2257 0.5998 0.5818 0.036 Uiso 1 1 calc R . . . .
H59B H 0.3755 0.6400 0.6134 0.036 Uiso 1 1 calc R . . . .
C39 C 0.6619(5) 0.9907(4) 0.8017(2) 0.0277(13) Uani 1 1 d . . . . .
C20 C 0.8191(5) 0.8114(3) 0.9097(2) 0.0260(12) Uani 1 1 d . . . . .
H20 H 0.8292 0.8268 0.9527 0.031 Uiso 1 1 calc R . . . .
C19 C 0.6942(5) 0.7892(3) 0.8783(2) 0.0256(12) Uani 1 1 d . . . . .
C70 C -0.1604(5) 0.3427(4) 0.7332(2) 0.0246(12) Uani 1 1 d . . . . .
C65 C 0.5060(5) 0.6697(4) 0.5086(2) 0.0288(13) Uani 1 1 d . . . . .
C22 C 0.9142(5) 0.7891(4) 0.8187(3) 0.0303(13) Uani 1 1 d . . . . .
H22 H 0.9896 0.7902 0.7983 0.036 Uiso 1 1 calc R . . . .
C32 C 0.2440(5) 0.9083(4) 0.7557(2) 0.0285(13) Uani 1 1 d . . . . .
C54 C 0.2880(5) 0.5118(4) 0.6306(2) 0.0251(12) Uani 1 1 d . . . . .
C35 C 0.6034(5) 1.0509(4) 0.8999(2) 0.0321(13) Uani 1 1 d . . . . .
C74 C -0.3683(5) 0.3586(4) 0.7614(2) 0.0289(13) Uani 1 1 d . . . . .
H74 H -0.4351 0.3918 0.7634 0.035 Uiso 1 1 calc R . . . .
C72 C -0.2897(5) 0.2291(4) 0.7796(2) 0.0315(13) Uani 1 1 d . . . . .
H72 H -0.3005 0.1736 0.7949 0.038 Uiso 1 1 calc R . . . .
C76 C -0.2388(5) 0.4816(4) 0.7134(2) 0.0304(13) Uani 1 1 d . . . . .
H76A H -0.2081 0.5355 0.7474 0.046 Uiso 1 1 calc GR . . . .
H76B H -0.3234 0.4838 0.6929 0.046 Uiso 1 1 calc GR . . . .
H76C H -0.1738 0.4835 0.6849 0.046 Uiso 1 1 calc GR . . . .
C44 C 0.1583(5) 0.8097(4) 0.5317(2) 0.0312(13) Uani 1 1 d . . . . .
C71 C -0.1767(5) 0.2599(4) 0.7538(2) 0.0286(13) Uani 1 1 d . . . . .
C34 C 0.5710(5) 1.0146(3) 0.8389(2) 0.0272(13) Uani 1 1 d . . . . .
C38 C 0.7912(5) 1.0052(3) 0.8288(3) 0.0311(14) Uani 1 1 d . . . . .
H38 H 0.8558 0.9899 0.8047 0.037 Uiso 1 1 calc R . . . .
C69 C 0.0643(5) 0.4260(4) 0.7437(2) 0.0247(12) Uani 1 1 d . . . . .
H69A H 0.0858 0.3931 0.7756 0.030 Uiso 1 1 calc R . . . .
H69B H 0.0498 0.4868 0.7632 0.030 Uiso 1 1 calc R . . . .
C33 C 0.3593(5) 0.9139(4) 0.8021(2) 0.0291(13) Uani 1 1 d . . . . .
H33A H 0.3275 0.9006 0.8402 0.035 Uiso 1 1 calc R . . . .
H33B H 0.4085 0.8676 0.7868 0.035 Uiso 1 1 calc R . . . .
C8 C 0.0154(5) 0.6008(4) 0.9724(2) 0.0287(13) Uani 1 1 d . . . . .
C21 C 0.9309(5) 0.8120(4) 0.8811(2) 0.0297(13) Uani 1 1 d . . . . .
C5 C 0.3102(5) 0.5243(4) 0.8938(2) 0.0307(13) Uani 1 1 d . . . . .
H5 H 0.2706 0.4972 0.9245 0.037 Uiso 1 1 calc R . . . .
C73 C -0.3870(5) 0.2778(4) 0.7835(2) 0.0284(13) Uani 1 1 d . . . . .
C56 C 0.3381(5) 0.3748(4) 0.6576(2) 0.0307(13) Uani 1 1 d . . . . .
H56 H 0.3886 0.3296 0.6534 0.037 Uiso 1 1 calc R . . . .
C61 C 0.2816(5) 0.6148(4) 0.4585(2) 0.0335(14) Uani 1 1 d . . . . .
C9 C -0.1204(5) 0.5853(4) 0.9544(3) 0.0343(14) Uani 1 1 d . . . . .
C49 C 0.2738(5) 0.8801(4) 0.5427(2) 0.0318(14) Uani 1 1 d . . . . .
C24 C 0.5755(5) 0.7929(4) 0.9116(2) 0.0335(14) Uani 1 1 d . . . . .
H24A H 0.5172 0.8225 0.8906 0.050 Uiso 1 1 calc GR . . . .
H24B H 0.6053 0.8294 0.9530 0.050 Uiso 1 1 calc GR . . . .
H24C H 0.5276 0.7292 0.9128 0.050 Uiso 1 1 calc GR . . . .
C64 C 0.5312(5) 0.7364(4) 0.4730(2) 0.0330(14) Uani 1 1 d . . . . .
H64 H 0.6165 0.7777 0.4778 0.040 Uiso 1 1 calc R . . . .
C4 C 0.4280(5) 0.5081(4) 0.8778(3) 0.0329(14) Uani 1 1 d . . . . .
H4 H 0.4698 0.4704 0.8980 0.039 Uiso 1 1 calc R . . . .
C31 C 0.1936(5) 0.9864(4) 0.7601(3) 0.0375(15) Uani 1 1 d . . . . .
H31 H 0.2269 1.0386 0.7929 0.045 Uiso 1 1 calc R . . . .
C37 C 0.8271(5) 1.0414(4) 0.8905(3) 0.0345(14) Uani 1 1 d . . . . .
C45 C 0.0634(5) 0.7981(5) 0.4822(3) 0.0409(16) Uani 1 1 d . . . . .
C26 C 0.7757(5) 0.7437(4) 0.7167(2) 0.0335(14) Uani 1 1 d . . . . .
H26A H 0.7839 0.6800 0.7018 0.050 Uiso 1 1 calc GR . . . .
H26B H 0.8448 0.7884 0.7033 0.050 Uiso 1 1 calc GR . . . .
H26C H 0.6889 0.7491 0.7007 0.050 Uiso 1 1 calc GR . . . .
C63 C 0.4327(6) 0.7431(4) 0.4305(2) 0.0350(14) Uani 1 1 d . . . . .
C13 C 0.0788(6) 0.6547(4) 1.0271(2) 0.0331(14) Uani 1 1 d . . . . .
C62 C 0.3089(6) 0.6820(4) 0.4239(2) 0.0381(15) Uani 1 1 d . . . . .
H62 H 0.2411 0.6864 0.3950 0.046 Uiso 1 1 calc R . . . .
C36 C 0.7336(6) 1.0647(4) 0.9252(3) 0.0351(14) Uani 1 1 d . . . . .
H36 H 0.7584 1.0906 0.9671 0.042 Uiso 1 1 calc R . . . .
C43 C 0.0410(5) 0.7563(4) 0.6086(2) 0.0335(14) Uani 1 1 d . . . . .
H43A H 0.0079 0.6969 0.6217 0.040 Uiso 1 1 calc R . . . .
H43B H -0.0343 0.7702 0.5861 0.040 Uiso 1 1 calc R . . . .
C29 C 0.0479(5) 0.9137(4) 0.6693(3) 0.0432(16) Uani 1 1 d . . . . .
H29 H -0.0187 0.9168 0.6394 0.052 Uiso 1 1 calc R . . . .
C48 C 0.2907(5) 0.9418(5) 0.5046(3) 0.0418(16) Uani 1 1 d . . . . .
H48 H 0.3697 0.9904 0.5118 0.050 Uiso 1 1 calc R . . . .
C50 C 0.3800(5) 0.8880(4) 0.5938(2) 0.0360(14) Uani 1 1 d . . . . .
H50A H 0.3526 0.9131 0.6323 0.054 Uiso 1 1 calc GR . . . .
H50B H 0.4621 0.9300 0.5879 0.054 Uiso 1 1 calc GR . . . .
H50C H 0.3944 0.8260 0.5943 0.054 Uiso 1 1 calc GR . . . .
C10 C -0.1902(6) 0.6281(5) 0.9961(3) 0.0476(18) Uani 1 1 d . . . . .
H10 H -0.2821 0.6199 0.9855 0.057 Uiso 1 1 calc R . . . .
C40 C 0.6242(6) 0.9554(4) 0.7349(2) 0.0386(15) Uani 1 1 d . . . . .
H40A H 0.5729 0.8900 0.7268 0.058 Uiso 1 1 calc GR . . . .
H40B H 0.7040 0.9595 0.7152 0.058 Uiso 1 1 calc GR . . . .
H40C H 0.5709 0.9934 0.7192 0.058 Uiso 1 1 calc GR . . . .
C25 C 1.0672(5) 0.8394(4) 0.9172(3) 0.0378(15) Uani 1 1 d . . . . .
H25A H 1.0940 0.9073 0.9323 0.057 Uiso 1 1 calc GR . . . .
H25B H 1.1303 0.8203 0.8913 0.057 Uiso 1 1 calc GR . . . .
H25C H 1.0654 0.8082 0.9515 0.057 Uiso 1 1 calc GR . . . .
C66 C 0.6150(5) 0.6626(5) 0.5536(3) 0.0422(16) Uani 1 1 d . . . . .
H66A H 0.5768 0.6308 0.5843 0.063 Uiso 1 1 calc GR . . . .
H66B H 0.6681 0.7255 0.5730 0.063 Uiso 1 1 calc GR . . . .
H66C H 0.6711 0.6269 0.5326 0.063 Uiso 1 1 calc GR . . . .
C78 C -0.0760(5) 0.2026(4) 0.7466(3) 0.0386(15) Uani 1 1 d . . . . .
H78A H -0.0566 0.1933 0.7048 0.058 Uiso 1 1 calc GR . . . .
H78B H -0.1113 0.1416 0.7565 0.058 Uiso 1 1 calc GR . . . .
H78C H 0.0051 0.2356 0.7740 0.058 Uiso 1 1 calc GR . . . .
C16 C 0.2250(6) 0.6728(4) 1.0431(3) 0.0432(16) Uani 1 1 d . . . . .
H16A H 0.2494 0.6130 1.0390 0.065 Uiso 1 1 calc GR . . . .
H16B H 0.2509 0.7081 1.0850 0.065 Uiso 1 1 calc GR . . . .
H16C H 0.2702 0.7089 1.0159 0.065 Uiso 1 1 calc GR . . . .
C77 C -0.5102(5) 0.2428(4) 0.8110(3) 0.0427(16) Uani 1 1 d . . . . .
H77A H -0.4928 0.2645 0.8550 0.064 Uiso 1 1 calc GR . . . .
H77B H -0.5359 0.1742 0.8008 0.064 Uiso 1 1 calc GR . . . .
H77C H -0.5818 0.2669 0.7949 0.064 Uiso 1 1 calc GR . . . .
C11 C -0.1315(7) 0.6814(4) 1.0516(3) 0.0438(17) Uani 1 1 d . . . . .
C68 C 0.1465(6) 0.5471(5) 0.4502(3) 0.0511(18) Uani 1 1 d . . . . .
H68A H 0.1563 0.4830 0.4455 0.077 Uiso 1 1 calc GR . . . .
H68B H 0.0938 0.5526 0.4140 0.077 Uiso 1 1 calc GR . . . .
H68C H 0.1021 0.5620 0.4856 0.077 Uiso 1 1 calc GR . . . .
C41 C 0.9665(6) 1.0547(4) 0.9186(3) 0.0468(17) Uani 1 1 d . . . . .
H41A H 1.0190 1.0348 0.8874 0.070 Uiso 1 1 calc GR . . . .
H41B H 0.9671 1.0172 0.9495 0.070 Uiso 1 1 calc GR . . . .
H41C H 1.0043 1.1209 0.9373 0.070 Uiso 1 1 calc GR . . . .
C67 C 0.4589(7) 0.8155(4) 0.3920(3) 0.0480(17) Uani 1 1 d . . . . .
H67A H 0.4138 0.8645 0.4054 0.072 Uiso 1 1 calc GR . . . .
H67B H 0.4258 0.7857 0.3496 0.072 Uiso 1 1 calc GR . . . .
H67C H 0.5539 0.8434 0.3960 0.072 Uiso 1 1 calc GR . . . .
C30 C 0.0944(6) 0.9881(5) 0.7166(3) 0.0470(17) Uani 1 1 d . . . . .
H30 H 0.0588 1.0411 0.7197 0.056 Uiso 1 1 calc R . . . .
C12 C 0.0039(7) 0.6950(4) 1.0670(3) 0.0472(17) Uani 1 1 d . . . . .
H12 H 0.0457 0.7323 1.1053 0.057 Uiso 1 1 calc R . . . .
C47 C 0.1982(6) 0.9362(5) 0.4566(3) 0.055(2) Uani 1 1 d . . . . .
C14 C -0.1846(5) 0.5290(5) 0.8933(3) 0.0492(18) Uani 1 1 d . . . . .
H14A H -0.1779 0.5697 0.8641 0.074 Uiso 1 1 calc GR . . . .
H14B H -0.2776 0.5009 0.8951 0.074 Uiso 1 1 calc GR . . . .
H14C H -0.1401 0.4794 0.8806 0.074 Uiso 1 1 calc GR . . . .
C42 C 0.5015(6) 1.0786(5) 0.9380(3) 0.0519(18) Uani 1 1 d . . . . .
H42A H 0.4591 1.1201 0.9194 0.078 Uiso 1 1 calc GR . . . .
H42B H 0.5447 1.1112 0.9787 0.078 Uiso 1 1 calc GR . . . .
H42C H 0.4347 1.0224 0.9404 0.078 Uiso 1 1 calc GR . . . .
C46 C 0.0867(6) 0.8643(5) 0.4462(3) 0.054(2) Uani 1 1 d . . . . .
H46 H 0.0223 0.8593 0.4130 0.065 Uiso 1 1 calc R . . . .
C52 C -0.0590(6) 0.7177(5) 0.4662(3) 0.0538(18) Uani 1 1 d . . . . .
H52A H -0.0475 0.6684 0.4874 0.081 Uiso 1 1 calc GR . . . .
H52B H -0.0734 0.6927 0.4225 0.081 Uiso 1 1 calc GR . . . .
H52C H -0.1353 0.7400 0.4785 0.081 Uiso 1 1 calc GR . . . .
C15 C -0.2133(8) 0.7242(5) 1.0962(4) 0.074(2) Uani 1 1 d . . . . .
H15A H -0.2986 0.7231 1.0746 0.111 Uiso 1 1 calc GR . . . .
H15B H -0.1662 0.7889 1.1147 0.111 Uiso 1 1 calc GR . . . .
H15C H -0.2277 0.6879 1.1277 0.111 Uiso 1 1 calc GR . . . .
C51 C 0.2196(7) 1.0080(7) 0.4175(4) 0.107(4) Uani 1 1 d . . . . .
H51A H 0.1694 1.0542 0.4298 0.160 Uiso 1 1 calc GR . . . .
H51B H 0.1896 0.9768 0.3751 0.160 Uiso 1 1 calc GR . . . .
H51C H 0.3136 1.0395 0.4223 0.160 Uiso 1 1 calc GR . . . .
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'
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
P1 P2 P3 60.95(7) . . ?
C27 P2 P3 104.08(16) . . ?
C27 P2 P1 96.46(16) . . ?
P2 P3 P1 59.02(7) . . ?
C53 P3 P2 100.54(17) . . ?
C53 P3 P1 103.76(16) . . ?
P2 P1 P3 60.03(7) . . ?
C1 P1 P2 113.78(16) . . ?
C1 P1 P3 108.26(17) . . ?
C70 O6 C69 113.9(4) . . ?
C18 O2 C17 112.8(4) . . ?
C8 O1 C7 113.9(4) . . ?
C44 O4 C43 113.6(4) . . ?
C34 O3 C33 113.8(4) . . ?
C60 O5 C59 110.9(4) . . ?
C1 C6 C7 121.0(4) . . ?
C5 C6 C1 120.1(5) . . ?
C5 C6 C7 118.9(5) . . ?
C70 C75 C74 116.9(5) . . ?
C70 C75 C76 121.9(4) . . ?
C74 C75 C76 121.2(5) . . ?
C57 C58 C53 120.0(5) . . ?
C57 C58 C69 116.7(5) . . ?
C53 C58 C69 123.1(5) . . ?
C58 C57 H57 119.7 . . ?
C56 C57 C58 120.6(5) . . ?
C56 C57 H57 119.7 . . ?
O2 C17 H17A 109.4 . . ?
O2 C17 H17B 109.4 . . ?
O2 C17 C2 111.3(4) . . ?
H17A C17 H17B 108.0 . . ?
C2 C17 H17A 109.4 . . ?
C2 C17 H17B 109.4 . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C4 C3 C2 121.6(5) . . ?
C27 C28 C43 123.6(5) . . ?
C29 C28 C27 117.6(5) . . ?
C29 C28 C43 118.8(5) . . ?
C6 C1 P1 112.1(3) . . ?
C2 C1 P1 129.1(4) . . ?
C2 C1 C6 118.6(4) . . ?
C3 C2 C17 117.8(4) . . ?
C3 C2 C1 119.1(5) . . ?
C1 C2 C17 123.0(4) . . ?
C58 C53 P3 117.4(4) . . ?
C58 C53 C54 119.1(5) . . ?
C54 C53 P3 123.4(4) . . ?
C23 C18 O2 118.7(4) . . ?
C19 C18 O2 119.4(4) . . ?
C19 C18 C23 121.8(4) . . ?
C28 C27 P2 123.2(4) . . ?
C32 C27 P2 116.8(4) . . ?
C32 C27 C28 119.4(5) . . ?
O1 C7 C6 110.4(4) . . ?
O1 C7 H7A 109.6 . . ?
O1 C7 H7B 109.6 . . ?
C6 C7 H7A 109.6 . . ?
C6 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
C65 C60 O5 119.2(5) . . ?
C65 C60 C61 122.3(5) . . ?
C61 C60 O5 118.5(5) . . ?
C18 C23 C26 121.4(4) . . ?
C22 C23 C18 117.9(5) . . ?
C22 C23 C26 120.6(4) . . ?
C54 C55 H55 119.2 . . ?
C56 C55 H55 119.2 . . ?
C56 C55 C54 121.6(5) . . ?
O5 C59 H59A 109.7 . . ?
O5 C59 H59B 109.7 . . ?
O5 C59 C54 109.8(4) . . ?
H59A C59 H59B 108.2 . . ?
C54 C59 H59A 109.7 . . ?
C54 C59 H59B 109.7 . . ?
C34 C39 C38 117.2(5) . . ?
C34 C39 C40 121.4(5) . . ?
C38 C39 C40 121.4(5) . . ?
C19 C20 H20 118.7 . . ?
C19 C20 C21 122.6(5) . . ?
C21 C20 H20 118.7 . . ?
C18 C19 C24 121.5(5) . . ?
C20 C19 C18 117.9(5) . . ?
C20 C19 C24 120.6(5) . . ?
C75 C70 O6 119.1(4) . . ?
C71 C70 O6 118.7(4) . . ?
C71 C70 C75 121.9(5) . . ?
C60 C65 C64 118.5(5) . . ?
C60 C65 C66 121.7(5) . . ?
C64 C65 C66 119.7(5) . . ?
C23 C22 H22 119.0 . . ?
C21 C22 C23 122.0(5) . . ?
C21 C22 H22 119.0 . . ?
C27 C32 C33 122.3(5) . . ?
C31 C32 C27 120.6(5) . . ?
C31 C32 C33 117.0(5) . . ?
C53 C54 C59 121.8(5) . . ?
C55 C54 C53 119.0(5) . . ?
C55 C54 C59 119.3(4) . . ?
C34 C35 C36 118.0(5) . . ?
C34 C35 C42 120.8(5) . . ?
C36 C35 C42 121.1(5) . . ?
C75 C74 H74 118.5 . . ?
C73 C74 C75 123.0(5) . . ?
C73 C74 H74 118.5 . . ?
C71 C72 H72 119.3 . . ?
C73 C72 H72 119.3 . . ?
C73 C72 C71 121.4(5) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
O4 C44 C45 118.7(5) . . ?
C49 C44 O4 119.3(4) . . ?
C49 C44 C45 121.9(5) . . ?
C70 C71 C78 120.9(5) . . ?
C72 C71 C70 118.7(5) . . ?
C72 C71 C78 120.4(5) . . ?
C39 C34 O3 118.8(5) . . ?
C35 C34 O3 118.1(5) . . ?
C35 C34 C39 123.0(5) . . ?
C39 C38 H38 119.4 . . ?
C37 C38 C39 121.3(5) . . ?
C37 C38 H38 119.4 . . ?
O6 C69 C58 106.8(4) . . ?
O6 C69 H69A 110.4 . . ?
O6 C69 H69B 110.4 . . ?
C58 C69 H69A 110.4 . . ?
C58 C69 H69B 110.4 . . ?
H69A C69 H69B 108.6 . . ?
O3 C33 C32 107.3(4) . . ?
O3 C33 H33A 110.2 . . ?
O3 C33 H33B 110.2 . . ?
C32 C33 H33A 110.2 . . ?
C32 C33 H33B 110.2 . . ?
H33A C33 H33B 108.5 . . ?
O1 C8 C9 118.7(5) . . ?
C13 C8 O1 117.9(5) . . ?
C13 C8 C9 123.4(5) . . ?
C20 C21 C25 121.0(5) . . ?
C22 C21 C20 117.8(5) . . ?
C22 C21 C25 121.1(5) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.0(5) . . ?
C4 C5 H5 120.0 . . ?
C74 C73 C72 118.2(5) . . ?
C74 C73 C77 121.1(5) . . ?
C72 C73 C77 120.8(5) . . ?
C57 C56 H56 120.3 . . ?
C55 C56 C57 119.5(5) . . ?
C55 C56 H56 120.3 . . ?
C60 C61 C62 118.1(5) . . ?
C60 C61 C68 120.8(5) . . ?
C62 C61 C68 121.2(5) . . ?
C8 C9 C14 121.5(5) . . ?
C10 C9 C8 116.0(6) . . ?
C10 C9 C14 122.4(5) . . ?
C44 C49 C50 121.5(5) . . ?
C48 C49 C44 117.9(5) . . ?
C48 C49 C50 120.7(5) . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C65 C64 H64 119.7 . . ?
C63 C64 C65 120.7(5) . . ?
C63 C64 H64 119.7 . . ?
C3 C4 C5 120.4(5) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C32 C31 H31 120.1 . . ?
C30 C31 C32 119.7(6) . . ?
C30 C31 H31 120.1 . . ?
C38 C37 C41 120.1(5) . . ?
C36 C37 C38 119.2(5) . . ?
C36 C37 C41 120.6(5) . . ?
C44 C45 C52 123.2(6) . . ?
C46 C45 C44 116.8(6) . . ?
C46 C45 C52 120.0(5) . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C64 C63 C67 121.0(5) . . ?
C62 C63 C64 118.8(5) . . ?
C62 C63 C67 120.1(5) . . ?
C8 C13 C16 121.4(5) . . ?
C8 C13 C12 118.1(6) . . ?
C12 C13 C16 120.5(5) . . ?
C61 C62 H62 119.2 . . ?
C63 C62 C61 121.6(5) . . ?
C63 C62 H62 119.2 . . ?
C35 C36 H36 119.4 . . ?
C37 C36 C35 121.3(5) . . ?
C37 C36 H36 119.4 . . ?
O4 C43 C28 112.5(4) . . ?
O4 C43 H43A 109.1 . . ?
O4 C43 H43B 109.1 . . ?
C28 C43 H43A 109.1 . . ?
C28 C43 H43B 109.1 . . ?
H43A C43 H43B 107.8 . . ?
C28 C29 H29 118.7 . . ?
C30 C29 C28 122.5(6) . . ?
C30 C29 H29 118.7 . . ?
C49 C48 H48 118.6 . . ?
C49 C48 C47 122.8(6) . . ?
C47 C48 H48 118.6 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C9 C10 H10 118.6 . . ?
C11 C10 C9 122.7(6) . . ?
C11 C10 H10 118.6 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C71 C78 H78A 109.5 . . ?
C71 C78 H78B 109.5 . . ?
C71 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C73 C77 H77A 109.5 . . ?
C73 C77 H77B 109.5 . . ?
C73 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C10 C11 C12 118.9(6) . . ?
C10 C11 C15 120.5(7) . . ?
C12 C11 C15 120.6(7) . . ?
C61 C68 H68A 109.5 . . ?
C61 C68 H68B 109.5 . . ?
C61 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C63 C67 H67A 109.5 . . ?
C63 C67 H67B 109.5 . . ?
C63 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C31 C30 H30 120.0 . . ?
C29 C30 C31 120.0(6) . . ?
C29 C30 H30 120.0 . . ?
C13 C12 C11 121.0(6) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C48 C47 C51 120.7(6) . . ?
C46 C47 C48 117.7(6) . . ?
C46 C47 C51 121.6(6) . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C35 C42 H42A 109.5 . . ?
C35 C42 H42B 109.5 . . ?
C35 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C45 C46 H46 118.6 . . ?
C47 C46 C45 122.8(5) . . ?
C47 C46 H46 118.6 . . ?
C45 C52 H52A 109.5 . . ?
C45 C52 H52B 109.5 . . ?
C45 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C47 C51 H51A 109.5 . . ?
C47 C51 H51B 109.5 . . ?
C47 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 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
P2 P3 2.217(2) . ?
P2 P1 2.194(2) . ?
P2 C27 1.853(5) . ?
P3 P1 2.237(2) . ?
P3 C53 1.850(5) . ?
P1 C1 1.839(5) . ?
O6 C70 1.399(6) . ?
O6 C69 1.434(6) . ?
O2 C17 1.422(6) . ?
O2 C18 1.400(6) . ?
O1 C7 1.415(6) . ?
O1 C8 1.400(6) . ?
O4 C44 1.395(6) . ?
O4 C43 1.445(6) . ?
O3 C34 1.398(6) . ?
O3 C33 1.428(6) . ?
O5 C60 1.393(6) . ?
O5 C59 1.432(6) . ?
C6 C1 1.420(7) . ?
C6 C7 1.504(7) . ?
C6 C5 1.388(7) . ?
C75 C70 1.395(7) . ?
C75 C74 1.398(7) . ?
C75 C76 1.483(7) . ?
C58 C57 1.392(7) . ?
C58 C53 1.396(7) . ?
C58 C69 1.508(7) . ?
C57 H57 0.9500 . ?
C57 C56 1.384(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C2 1.505(7) . ?
C3 H3 0.9500 . ?
C3 C2 1.391(7) . ?
C3 C4 1.365(7) . ?
C28 C27 1.418(7) . ?
C28 C43 1.494(8) . ?
C28 C29 1.395(8) . ?
C1 C2 1.406(7) . ?
C53 C54 1.417(7) . ?
C18 C23 1.395(7) . ?
C18 C19 1.385(7) . ?
C27 C32 1.398(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C60 C65 1.379(7) . ?
C60 C61 1.382(7) . ?
C23 C22 1.391(7) . ?
C23 C26 1.509(7) . ?
C55 H55 0.9500 . ?
C55 C54 1.386(7) . ?
C55 C56 1.377(7) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C54 1.502(7) . ?
C39 C34 1.391(7) . ?
C39 C38 1.397(7) . ?
C39 C40 1.496(7) . ?
C20 H20 0.9500 . ?
C20 C19 1.378(7) . ?
C20 C21 1.389(7) . ?
C19 C24 1.518(7) . ?
C70 C71 1.390(7) . ?
C65 C64 1.397(7) . ?
C65 C66 1.507(7) . ?
C22 H22 0.9500 . ?
C22 C21 1.380(7) . ?
C32 C33 1.515(7) . ?
C32 C31 1.387(7) . ?
C35 C34 1.374(7) . ?
C35 C36 1.394(7) . ?
C35 C42 1.515(8) . ?
C74 H74 0.9500 . ?
C74 C73 1.379(7) . ?
C72 H72 0.9500 . ?
C72 C71 1.390(7) . ?
C72 C73 1.389(7) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C44 C49 1.384(7) . ?
C44 C45 1.397(7) . ?
C71 C78 1.513(7) . ?
C38 H38 0.9500 . ?
C38 C37 1.389(8) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C8 C9 1.404(7) . ?
C8 C13 1.372(8) . ?
C21 C25 1.517(7) . ?
C5 H5 0.9500 . ?
C5 C4 1.380(7) . ?
C73 C77 1.513(7) . ?
C56 H56 0.9500 . ?
C61 C62 1.388(8) . ?
C61 C68 1.519(8) . ?
C9 C10 1.399(8) . ?
C9 C14 1.496(8) . ?
C49 C48 1.375(8) . ?
C49 C50 1.509(7) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C64 H64 0.9500 . ?
C64 C63 1.390(8) . ?
C4 H4 0.9500 . ?
C31 H31 0.9500 . ?
C31 C30 1.384(8) . ?
C37 C36 1.376(8) . ?
C37 C41 1.503(8) . ?
C45 C46 1.395(8) . ?
C45 C52 1.512(8) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C63 C62 1.387(8) . ?
C63 C67 1.511(8) . ?
C13 C16 1.499(8) . ?
C13 C12 1.394(8) . ?
C62 H62 0.9500 . ?
C36 H36 0.9500 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C29 H29 0.9500 . ?
C29 C30 1.361(9) . ?
C48 H48 0.9500 . ?
C48 C47 1.376(8) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C11 1.371(9) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C11 C12 1.396(9) . ?
C11 C15 1.527(8) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C30 H30 0.9500 . ?
C12 H12 0.9500 . ?
C47 C46 1.368(9) . ?
C47 C51 1.513(9) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C46 H46 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9938(5)
2 0.0062(5)
