#------------------------------------------------------------------------------
#$Date: 2019-11-02 06:46:23 +0200 (Sat, 02 Nov 2019) $
#$Revision: 220857 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/76/4127651.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_4127651
loop_
_publ_author_name
'Ferreira, Marco A. B.'
'De Jesus Silva, Jordan'
'Grosslight, Samantha'
'Fedorov, Alexey'
'Sigman, Matthew S.'
'Copéret, Christophe'
_publ_section_title
;
 Noncovalent Interactions Drive the Efficiency of Molybdenum Imido
 Alkylidene Catalysts for Olefin Metathesis.
;
_journal_issue                   27
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10788
_journal_page_last               10800
_journal_paper_doi               10.1021/jacs.9b04367
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C34 H33 F6 Mo N O2'
_chemical_formula_sum            'C34 H33 F6 Mo N O2'
_chemical_formula_weight         697.55
_chemical_name_systematic        1
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2017-05-18
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_cell_angle_alpha                108.158(2)
_cell_angle_beta                 99.978(3)
_cell_angle_gamma                105.441(3)
_cell_formula_units_Z            2
_cell_length_a                   10.9883(8)
_cell_length_b                   12.4073(9)
_cell_length_c                   12.6777(10)
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.94
_cell_volume                     1519.8(2)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            35101
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.740
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.501
_exptl_absorpt_correction_T_max  0.8620
_exptl_absorpt_correction_T_min  0.7424
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0702 before and 0.0644 after correction. The Ratio of minimum to maximum transmission is 0.8613. The λ/2 correction factor is 0.0015.'
_exptl_crystal_colour            'clear orangish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_preparation       protonolysis
_exptl_crystal_recrystallization_method
'solution of benzene layered with heptane'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         3.614
_refine_diff_density_min         -1.139
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         6181
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0698
_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)+(0.0626P)²+24.7121P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2034
_refine_ls_wR_factor_ref         0.2108
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5524
_reflns_number_total             6181
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b04367_si_002.cif
_cod_data_source_block           fa
_cod_database_code               4127651
_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.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.9518(13)
 0.0482(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C32(H32), C29(H29)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C6(H6), C25(H25), C27(H27), C26(H26), C13(H13), C10(H10), C21(H21),
 C19(H19), C15(H15), C8(H8), C7(H7), C9(H9)
3.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C30(H30A,H30B,H30C), C3(H3A,H3B,H3C), C34(H34A,H34B,H34C),
 C31(H31A,H31B,H31C), C33(H33A,H33B,H33C)
;
_olex2_exptl_crystal_mounting_method 'mounted in paratone oil'
_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
Mo1 Mo 0.44692(6) 0.54133(5) 0.38041(5) 0.01281(17) Uani 1 1 d .
F6 F 0.8371(4) 0.5307(4) 0.4476(4) 0.0265(10) Uani 1 1 d .
F4 F 0.6323(5) 0.7875(4) 0.6398(4) 0.0260(10) Uani 1 1 d .
O2 O 0.6107(4) 0.5630(4) 0.5019(4) 0.0155(10) Uani 1 1 d .
F1 F 0.4044(5) 0.8272(5) 0.5140(4) 0.0361(12) Uani 1 1 d .
O1 O 0.2889(5) 0.5767(5) 0.4088(5) 0.0249(12) Uani 1 1 d .
F3 F 0.0408(5) 0.4855(4) 0.2738(5) 0.0350(12) Uani 1 1 d .
F5 F 1.0878(5) 0.9313(5) 0.6895(5) 0.0460(15) Uani 1 1 d .
F2 F 0.0246(6) 0.8728(5) 0.3277(6) 0.0496(16) Uani 1 1 d .
N1 N 0.4146(6) 0.4210(6) 0.2530(5) 0.0169(12) Uani 1 1 d .
C1 C 0.5247(7) 0.6757(7) 0.3446(7) 0.0215(15) Uani 1 1 d .
H1 H 0.5445 0.7455 0.4121 0.026 Uiso 1 1 calc R
C32 C 0.6294(8) 0.3387(7) 0.2074(7) 0.0241(16) Uani 1 1 d .
H32 H 0.6329 0.4171 0.2641 0.029 Uiso 1 1 calc R
C4 C 0.5518(9) 0.6134(8) 0.1422(7) 0.0279(17) Uani 1 1 d .
H4A H 0.6031 0.5646 0.1604 0.042 Uiso 1 1 calc GR
H4B H 0.5828 0.6451 0.0863 0.042 Uiso 1 1 calc GR
H4C H 0.4587 0.5631 0.1091 0.042 Uiso 1 1 calc GR
C22 C 0.8438(7) 0.6381(7) 0.5213(6) 0.0188(14) Uani 1 1 d .
C17 C 0.7288(7) 0.6549(7) 0.5447(6) 0.0166(14) Uani 1 1 d .
C18 C 0.7431(7) 0.7698(7) 0.6168(6) 0.0196(15) Uani 1 1 d .
C6 C 0.5254(9) 0.9138(8) 0.2521(7) 0.0279(17) Uani 1 1 d .
H6 H 0.6159 0.9597 0.2888 0.034 Uiso 1 1 calc R
C25 C 0.2282(9) 0.1422(8) -0.0019(7) 0.0305(18) Uani 1 1 d .
H25 H 0.1406 0.0976 -0.0494 0.037 Uiso 1 1 calc R
C16 C 0.0985(7) 0.6061(7) 0.3206(7) 0.0225(16) Uani 1 1 d .
C30 C 0.1334(8) 0.3771(8) 0.0337(9) 0.035(2) Uani 1 1 d .
H30A H 0.2200 0.4351 0.0463 0.052 Uiso 1 1 calc GR
H30B H 0.0732 0.4206 0.0547 0.052 Uiso 1 1 calc GR
H30C H 0.0988 0.3231 -0.0479 0.052 Uiso 1 1 calc GR
C23 C 0.3853(7) 0.3147(7) 0.1580(6) 0.0197(15) Uani 1 1 d .
C28 C 0.4879(8) 0.2705(7) 0.1348(6) 0.0221(16) Uani 1 1 d .
C11 C 0.2269(8) 0.6519(7) 0.3904(7) 0.0213(15) Uani 1 1 d .
C12 C 0.2820(8) 0.7781(8) 0.4422(7) 0.0251(16) Uani 1 1 d .
C29 C 0.1460(8) 0.3038(8) 0.1080(7) 0.0297(18) Uani 1 1 d .
H29 H 0.1733 0.3600 0.1907 0.036 Uiso 1 1 calc R
C5 C 0.4795(8) 0.7898(7) 0.2270(6) 0.0208(15) Uani 1 1 d .
C27 C 0.4560(9) 0.1613(8) 0.0434(7) 0.0292(18) Uani 1 1 d .
H27 H 0.5232 0.1296 0.0268 0.035 Uiso 1 1 calc R
C26 C 0.3265(9) 0.0978(8) -0.0242(7) 0.034(2) Uani 1 1 d .
H26 H 0.3062 0.0230 -0.0863 0.041 Uiso 1 1 calc R
C13 C 0.2160(8) 0.8534(8) 0.4234(8) 0.0277(17) Uani 1 1 d .
H13 H 0.2559 0.9387 0.4592 0.033 Uiso 1 1 calc R
C10 C 0.3444(8) 0.7275(8) 0.1772(7) 0.0284(18) Uani 1 1 d .
H10 H 0.3102 0.6441 0.1639 0.034 Uiso 1 1 calc R
C21 C 0.9647(8) 0.7311(8) 0.5699(8) 0.0279(18) Uani 1 1 d .
H21 H 1.0418 0.7177 0.5538 0.034 Uiso 1 1 calc R
C2 C 0.5689(8) 0.7193(7) 0.2538(7) 0.0224(16) Uani 1 1 d .
C19 C 0.8600(8) 0.8651(8) 0.6672(8) 0.0288(18) Uani 1 1 d .
H19 H 0.8655 0.9426 0.7169 0.035 Uiso 1 1 calc R
C20 C 0.9711(8) 0.8400(8) 0.6397(8) 0.0296(19) Uani 1 1 d .
C15 C 0.0281(8) 0.6779(8) 0.2991(8) 0.0286(18) Uani 1 1 d .
H15 H -0.0596 0.6440 0.2505 0.034 Uiso 1 1 calc R
C3 C 0.7153(8) 0.7966(8) 0.3041(8) 0.0317(19) Uani 1 1 d .
H3A H 0.7281 0.8625 0.3767 0.048 Uiso 1 1 calc GR
H3B H 0.7450 0.8303 0.2488 0.048 Uiso 1 1 calc GR
H3C H 0.7664 0.7464 0.3189 0.048 Uiso 1 1 calc GR
C8 C 0.3079(10) 0.9071(9) 0.1696(8) 0.034(2) Uani 1 1 d .
H8 H 0.2508 0.9468 0.1479 0.041 Uiso 1 1 calc R
C34 C 0.6814(11) 0.2718(9) 0.2746(9) 0.045(3) Uani 1 1 d .
H34A H 0.6192 0.2460 0.3162 0.067 Uiso 1 1 calc GR
H34B H 0.7666 0.3250 0.3302 0.067 Uiso 1 1 calc GR
H34C H 0.6923 0.2008 0.2213 0.067 Uiso 1 1 calc GR
C24 C 0.2533(8) 0.2514(7) 0.0888(6) 0.0239(16) Uani 1 1 d .
C14 C 0.0915(8) 0.8010(8) 0.3517(9) 0.0309(19) Uani 1 1 d .
C31 C 0.0116(8) 0.2081(9) 0.0855(9) 0.037(2) Uani 1 1 d .
H31A H -0.0484 0.2484 0.1141 0.055 Uiso 1 1 calc GR
H31B H 0.0231 0.1543 0.1259 0.055 Uiso 1 1 calc GR
H31C H -0.0254 0.1609 0.0023 0.055 Uiso 1 1 calc GR
C7 C 0.4379(11) 0.9699(9) 0.2231(8) 0.038(2) Uani 1 1 d .
H7 H 0.4699 1.0545 0.2411 0.045 Uiso 1 1 calc R
C33 C 0.7165(10) 0.3674(10) 0.1297(9) 0.041(2) Uani 1 1 d .
H33A H 0.7271 0.2931 0.0823 0.062 Uiso 1 1 calc GR
H33B H 0.8029 0.4261 0.1781 0.062 Uiso 1 1 calc GR
H33C H 0.6748 0.4010 0.0793 0.062 Uiso 1 1 calc GR
C9 C 0.2595(9) 0.7846(9) 0.1470(8) 0.0324(19) Uani 1 1 d .
H9 H 0.1686 0.7400 0.1109 0.039 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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_3
O2 Mo1 O2 69.4(2) 2_666
O1 Mo1 O2 77.7(2) 2_666
O1 Mo1 O2 127.0(2) .
N1 Mo1 O2 99.6(2) 2_666
N1 Mo1 O2 112.2(2) .
N1 Mo1 O1 113.3(3) .
N1 Mo1 C1 102.8(3) .
C1 Mo1 O2 96.2(3) .
C1 Mo1 O2 156.8(3) 2_666
C1 Mo1 O1 98.7(3) .
Mo1 O2 Mo1 110.6(2) 2_666
C17 O2 Mo1 128.2(4) .
C17 O2 Mo1 116.9(4) 2_666
C11 O1 Mo1 136.6(5) .
C23 N1 Mo1 172.9(5) .
Mo1 C1 H1 106.8 .
C2 C1 Mo1 146.4(6) .
C2 C1 H1 106.8 .
C28 C32 H32 107.8 .
C28 C32 C33 109.8(7) .
C34 C32 H32 107.8 .
C34 C32 C28 112.6(7) .
C34 C32 C33 110.8(8) .
C33 C32 H32 107.8 .
H4A C4 H4B 109.5 .
H4A C4 H4C 109.5 .
H4B C4 H4C 109.5 .
C2 C4 H4A 109.5 .
C2 C4 H4B 109.5 .
C2 C4 H4C 109.5 .
F6 C22 C17 119.4(7) .
F6 C22 C21 118.9(7) .
C21 C22 C17 121.7(7) .
O2 C17 C22 122.3(7) .
O2 C17 C18 122.0(6) .
C18 C17 C22 115.8(7) .
F4 C18 C17 116.4(6) .
F4 C18 C19 118.5(7) .
C19 C18 C17 125.1(7) .
C5 C6 H6 120.2 .
C7 C6 H6 120.2 .
C7 C6 C5 119.7(8) .
C26 C25 H25 119.1 .
C26 C25 C24 121.7(8) .
C24 C25 H25 119.1 .
F3 C16 C11 117.2(7) .
F3 C16 C15 119.4(7) .
C15 C16 C11 123.4(8) .
H30A C30 H30B 109.5 .
H30A C30 H30C 109.5 .
H30B C30 H30C 109.5 .
C29 C30 H30A 109.5 .
C29 C30 H30B 109.5 .
C29 C30 H30C 109.5 .
N1 C23 C28 119.0(7) .
N1 C23 C24 119.6(7) .
C28 C23 C24 121.4(7) .
C23 C28 C32 121.6(7) .
C27 C28 C32 120.1(7) .
C27 C28 C23 118.3(7) .
O1 C11 C16 120.2(7) .
O1 C11 C12 124.0(7) .
C16 C11 C12 115.8(7) .
F1 C12 C11 118.2(7) .
F1 C12 C13 118.8(8) .
C13 C12 C11 123.0(8) .
C30 C29 H29 107.7 .
C30 C29 C31 110.3(7) .
C24 C29 C30 109.7(7) .
C24 C29 H29 107.7 .
C24 C29 C31 113.7(8) .
C31 C29 H29 107.7 .
C6 C5 C10 117.8(7) .
C6 C5 C2 123.5(7) .
C10 C5 C2 118.7(7) .
C28 C27 H27 119.6 .
C28 C27 C26 120.7(8) .
C26 C27 H27 119.6 .
C25 C26 C27 120.5(8) .
C25 C26 H26 119.7 .
C27 C26 H26 119.7 .
C12 C13 H13 121.3 .
C14 C13 C12 117.4(8) .
C14 C13 H13 121.3 .
C5 C10 H10 119.2 .
C9 C10 C5 121.6(8) .
C9 C10 H10 119.2 .
C22 C21 H21 120.4 .
C20 C21 C22 119.2(7) .
C20 C21 H21 120.4 .
C1 C2 C4 111.9(7) .
C1 C2 C5 105.4(6) .
C1 C2 C3 107.9(6) .
C5 C2 C4 109.5(6) .
C3 C2 C4 108.6(7) .
C3 C2 C5 113.7(7) .
C18 C19 H19 122.3 .
C18 C19 C20 115.3(8) .
C20 C19 H19 122.3 .
F5 C20 C19 116.7(8) .
C21 C20 F5 120.4(8) .
C21 C20 C19 122.9(7) .
C16 C15 H15 121.6 .
C14 C15 C16 116.7(8) .
C14 C15 H15 121.6 .
C2 C3 H3A 109.5 .
C2 C3 H3B 109.5 .
C2 C3 H3C 109.5 .
H3A C3 H3B 109.5 .
H3A C3 H3C 109.5 .
H3B C3 H3C 109.5 .
C7 C8 H8 120.3 .
C7 C8 C9 119.5(8) .
C9 C8 H8 120.3 .
C32 C34 H34A 109.5 .
C32 C34 H34B 109.5 .
C32 C34 H34C 109.5 .
H34A C34 H34B 109.5 .
H34A C34 H34C 109.5 .
H34B C34 H34C 109.5 .
C25 C24 C23 117.3(7) .
C25 C24 C29 121.4(7) .
C23 C24 C29 121.2(7) .
F2 C14 C15 117.2(8) .
C13 C14 F2 119.1(8) .
C13 C14 C15 123.7(7) .
C29 C31 H31A 109.5 .
C29 C31 H31B 109.5 .
C29 C31 H31C 109.5 .
H31A C31 H31B 109.5 .
H31A C31 H31C 109.5 .
H31B C31 H31C 109.5 .
C6 C7 H7 119.1 .
C8 C7 C6 121.8(9) .
C8 C7 H7 119.1 .
C32 C33 H33A 109.5 .
C32 C33 H33B 109.5 .
C32 C33 H33C 109.5 .
H33A C33 H33B 109.5 .
H33A C33 H33C 109.5 .
H33B C33 H33C 109.5 .
C10 C9 C8 119.6(8) .
C10 C9 H9 120.2 .
C8 C9 H9 120.2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O2 2.051(5) .
Mo1 O2 2.324(5) 2_666
Mo1 O1 1.965(5) .
Mo1 N1 1.726(6) .
Mo1 C1 1.887(8) .
F6 C22 1.343(9) .
F4 C18 1.358(9) .
O2 Mo1 2.324(5) 2_666
O2 C17 1.364(8) .
F1 C12 1.342(9) .
O1 C11 1.345(9) .
F3 C16 1.343(9) .
F5 C20 1.351(9) .
F2 C14 1.365(9) .
N1 C23 1.395(9) .
C1 H1 0.9500 .
C1 C2 1.516(11) .
C32 H32 1.0000 .
C32 C28 1.516(11) .
C32 C34 1.507(12) .
C32 C33 1.541(12) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C4 C2 1.543(11) .
C22 C17 1.399(10) .
C22 C21 1.390(11) .
C17 C18 1.382(11) .
C18 C19 1.376(11) .
C6 H6 0.9500 .
C6 C5 1.397(11) .
C6 C7 1.392(13) .
C25 H25 0.9500 .
C25 C26 1.370(13) .
C25 C24 1.398(11) .
C16 C11 1.387(11) .
C16 C15 1.382(11) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C30 C29 1.513(13) .
C23 C28 1.415(11) .
C23 C24 1.418(11) .
C28 C27 1.389(11) .
C11 C12 1.402(12) .
C12 C13 1.377(11) .
C29 H29 1.0000 .
C29 C24 1.511(12) .
C29 C31 1.543(12) .
C5 C10 1.400(11) .
C5 C2 1.540(10) .
C27 H27 0.9500 .
C27 C26 1.392(12) .
C26 H26 0.9500 .
C13 H13 0.9500 .
C13 C14 1.360(13) .
C10 H10 0.9500 .
C10 C9 1.385(12) .
C21 H21 0.9500 .
C21 C20 1.339(13) .
C2 C3 1.536(11) .
C19 H19 0.9500 .
C19 C20 1.411(13) .
C15 H15 0.9500 .
C15 C14 1.379(13) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C8 H8 0.9500 .
C8 C7 1.360(14) .
C8 C9 1.386(13) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C7 H7 0.9500 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C9 H9 0.9500 .
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9518(13)
2 0.0482(13)
