#------------------------------------------------------------------------------
#$Date: 2021-02-04 02:32:42 +0200 (Thu, 04 Feb 2021) $
#$Revision: 261443 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/55/4135564.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_4135564
loop_
_publ_author_name
'Jakhar, Vineet'
'Pal, Digvijayee'
'Ghiviriga, Ion'
'Abboud, Khalil A.'
'Lester, Daniel W.'
'Sumerlin, Brent S.'
'Veige, Adam S.'
_publ_section_title
;
 Tethered Tungsten-Alkylidenes for the Synthesis of Cyclic Polynorbornene
 via Ring Expansion Metathesis: Unprecedented Stereoselectivity and
 Trapping of Key Catalytic Intermediates.
;
_journal_issue                   2
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1235
_journal_page_last               1246
_journal_paper_doi               10.1021/jacs.0c12248
_journal_volume                  143
_journal_year                    2021
_chemical_formula_sum            'C30 H30 F12 N2 O3 W'
_chemical_formula_weight         878.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-11-20 # Formatted by publCIF

;
_cell_angle_alpha                90
_cell_angle_beta                 104.8948(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.0162(9)
_cell_length_b                   9.7018(5)
_cell_length_c                   19.8137(10)
_cell_measurement_reflns_used    9348
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.75
_cell_measurement_theta_min      2.35
_cell_volume                     3161.1(3)
_computing_cell_refinement       'Bruker APEX3 (Bruker, 2014)'
_computing_data_collection       'Bruker APEX3 (Bruker, 2014)'
_computing_data_reduction        'Bruker Apex3 SAINT (Bruker, 2014)'
_computing_molecular_graphics    'XP in SHELXTL-plus, Bruker 2014'
_computing_publication_material  'SHELXL2014/7, Sheldrick, G. M. 2014'
_computing_structure_refinement  'SHELXL2014/7, Sheldrick G. M. 2014'
_computing_structure_solution    'SHELXL2014/7, Sheldrick G. M. 2014'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            76982
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         1.238
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.761
_exptl_absorpt_correction_T_max  0.9021
_exptl_absorpt_correction_T_min  0.4545
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
'based on measured indexed crystal faces, Bruker SHELXTL2014 (Sheldrick, 2014)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.846
_exptl_crystal_description       needle
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.252
_exptl_crystal_size_mid          0.051
_exptl_crystal_size_min          0.031
_exptl_transmission_factor_max   0.5664
_exptl_transmission_factor_min   0.4551
_refine_diff_density_max         14.699
_refine_diff_density_min         -1.367
_refine_diff_density_rms         0.231
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         7254
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0540
_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)+(0.0727P)²+45.1911P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1373
_refine_ls_wR_factor_ref         0.1423
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6294
_reflns_number_total             7254
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c12248_si_005.cif
_cod_data_source_block           vj17
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4135564
_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_min   0.451
_shelx_estimated_absorpt_t_max   0.892
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_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
W1 W 0.76571(2) 0.37038(2) 0.30282(2) 0.01393(10) Uani 1 1 d . . . . .
F1 F 0.5201(3) 0.2641(4) 0.2696(2) 0.0258(9) Uani 1 1 d . . . . .
F2 F 0.5615(3) 0.4447(5) 0.2262(2) 0.0237(9) Uani 1 1 d . . . . .
F3 F 0.4699(2) 0.4630(5) 0.2833(2) 0.0246(9) Uani 1 1 d . . . . .
F4 F 0.6338(3) 0.3815(5) 0.4716(2) 0.0263(9) Uani 1 1 d . . . . .
F5 F 0.5843(3) 0.2103(4) 0.4059(2) 0.0270(9) Uani 1 1 d . . . . .
F6 F 0.5067(3) 0.3791(4) 0.4161(2) 0.0254(9) Uani 1 1 d . . . . .
F7 F 0.9901(3) 0.6243(5) 0.3906(3) 0.0397(13) Uani 1 1 d . . . . .
F8 F 0.9465(3) 0.7996(5) 0.3254(3) 0.0365(11) Uani 1 1 d . . . . .
F9 F 0.8692(3) 0.6995(5) 0.3799(2) 0.0278(9) Uani 1 1 d . . . . .
F10 F 1.0147(3) 0.4491(5) 0.2952(3) 0.0312(10) Uani 1 1 d . . . . .
F11 F 0.9347(3) 0.4643(5) 0.1922(3) 0.0319(10) Uani 1 1 d . . . . .
F12 F 1.0080(3) 0.6386(5) 0.2380(3) 0.0339(11) Uani 1 1 d . . . . .
O1 O 0.6751(3) 0.3469(5) 0.3450(2) 0.0153(9) Uani 1 1 d . . . . .
O2 O 0.8700(3) 0.4578(5) 0.3106(2) 0.0169(9) Uani 1 1 d . . . . .
O3 O 0.8188(4) 0.0018(5) 0.2821(3) 0.0322(13) Uani 1 1 d . . . . .
N1 N 0.7232(3) 0.5675(5) 0.2919(3) 0.0122(10) Uani 1 1 d . . . . .
N2 N 0.7395(3) 0.2998(6) 0.2207(3) 0.0160(10) Uani 1 1 d . . . . .
C1 C 0.6065(4) 0.4199(6) 0.3493(3) 0.0127(11) Uani 1 1 d . . . . .
C2 C 0.6223(4) 0.5733(6) 0.3621(3) 0.0120(11) Uani 1 1 d . . . . .
C3 C 0.6783(4) 0.6398(6) 0.3310(3) 0.0123(11) Uani 1 1 d . . . . .
C4 C 0.6891(4) 0.7831(7) 0.3408(4) 0.0171(12) Uani 1 1 d . . . . .
H4A H 0.7261 0.8297 0.3200 0.021 Uiso 1 1 calc R U . . .
C5 C 0.6473(4) 0.8575(7) 0.3799(4) 0.0188(13) Uani 1 1 d . . . . .
H5A H 0.6555 0.9542 0.3850 0.023 Uiso 1 1 calc R U . . .
C6 C 0.5933(4) 0.7928(7) 0.4121(3) 0.0184(13) Uani 1 1 d . . . . .
C7 C 0.5815(4) 0.6513(7) 0.4020(3) 0.0153(12) Uani 1 1 d . . . . .
H7A H 0.5443 0.6060 0.4230 0.018 Uiso 1 1 calc R U . . .
C8 C 0.5383(4) 0.3975(7) 0.2817(3) 0.0164(12) Uani 1 1 d . . . . .
C9 C 0.5815(4) 0.3477(7) 0.4109(4) 0.0177(13) Uani 1 1 d . . . . .
C10 C 0.5494(5) 0.8737(7) 0.4563(4) 0.0246(15) Uani 1 1 d . . . . .
H10A H 0.5126 0.8123 0.4730 0.037 Uiso 1 1 calc R U . . .
H10B H 0.5179 0.9479 0.4284 0.037 Uiso 1 1 calc R U . . .
H10C H 0.5891 0.9134 0.4964 0.037 Uiso 1 1 calc R U . . .
C11 C 0.8922(4) 0.5782(7) 0.2825(4) 0.0168(12) Uani 1 1 d . . . . .
C12 C 0.8227(4) 0.6459(6) 0.2277(3) 0.0143(12) Uani 1 1 d . . . . .
C13 C 0.7431(4) 0.6415(6) 0.2359(3) 0.0136(12) Uani 1 1 d . . . . .
C14 C 0.6806(4) 0.7049(7) 0.1854(3) 0.0160(12) Uani 1 1 d . . . . .
H14A H 0.6268 0.7041 0.1910 0.019 Uiso 1 1 calc R U . . .
C15 C 0.6958(4) 0.7685(7) 0.1277(4) 0.0187(13) Uani 1 1 d . . . . .
H15A H 0.6524 0.8108 0.0942 0.022 Uiso 1 1 calc R U . . .
C16 C 0.7743(4) 0.7716(7) 0.1179(4) 0.0198(13) Uani 1 1 d . . . . .
C17 C 0.8365(4) 0.7124(7) 0.1687(4) 0.0189(13) Uani 1 1 d . . . . .
H17A H 0.8904 0.7168 0.1635 0.023 Uiso 1 1 calc R U . . .
C18 C 0.9247(4) 0.6773(8) 0.3447(4) 0.0232(14) Uani 1 1 d . . . . .
C19 C 0.9639(4) 0.5333(8) 0.2515(4) 0.0244(15) Uani 1 1 d . . . . .
C20 C 0.7911(5) 0.8341(9) 0.0530(4) 0.0281(16) Uani 1 1 d . . . . .
H20A H 0.8401 0.8914 0.0662 0.042 Uiso 1 1 calc R U . . .
H20B H 0.7447 0.8910 0.0290 0.042 Uiso 1 1 calc R U . . .
H20C H 0.7993 0.7603 0.0218 0.042 Uiso 1 1 calc R U . . .
C21 C 0.8243(4) 0.2061(7) 0.3601(3) 0.0171(12) Uani 1 1 d . . . . .
C22 C 0.8224(4) 0.0961(8) 0.3194(4) 0.0243(15) Uani 1 1 d . . . . .
C23 C 0.8716(5) 0.2060(8) 0.4370(4) 0.0264(16) Uani 1 1 d . . . . .
C24 C 0.8568(5) 0.3450(9) 0.4690(4) 0.0312(17) Uani 1 1 d . . . . .
H24A H 0.7982 0.3614 0.4600 0.047 Uiso 1 1 calc R U . . .
H24B H 0.8816 0.4191 0.4480 0.047 Uiso 1 1 calc R U . . .
H24C H 0.8812 0.3431 0.5195 0.047 Uiso 1 1 calc R U . . .
C25 C 0.8415(8) 0.0894(11) 0.4759(5) 0.051(3) Uani 1 1 d . . . . .
H25A H 0.8555 0.0004 0.4587 0.076 Uiso 1 1 calc R U . . .
H25B H 0.7823 0.0960 0.4679 0.076 Uiso 1 1 calc R U . . .
H25C H 0.8673 0.0972 0.5260 0.076 Uiso 1 1 calc R U . . .
C26 C 0.9624(5) 0.1936(14) 0.4412(5) 0.052(3) Uani 1 1 d . . . . .
H26A H 0.9734 0.1035 0.4232 0.078 Uiso 1 1 calc R U . . .
H26B H 0.9938 0.2028 0.4899 0.078 Uiso 1 1 calc R U . . .
H26C H 0.9783 0.2666 0.4131 0.078 Uiso 1 1 calc R U . . .
C27 C 0.7135(4) 0.2509(7) 0.1488(4) 0.0222(14) Uani 1 1 d . . . . .
C28 C 0.6852(5) 0.3764(7) 0.1031(4) 0.0232(14) Uani 1 1 d . . . . .
H28A H 0.7320 0.4351 0.1031 0.035 Uiso 1 1 calc R U . . .
H28B H 0.6459 0.4285 0.1215 0.035 Uiso 1 1 calc R U . . .
H28C H 0.6594 0.3465 0.0553 0.035 Uiso 1 1 calc R U . . .
C29 C 0.7865(5) 0.1840(9) 0.1306(4) 0.0293(16) Uani 1 1 d . . . . .
H29A H 0.8300 0.2523 0.1350 0.044 Uiso 1 1 calc R U . . .
H29B H 0.7704 0.1495 0.0826 0.044 Uiso 1 1 calc R U . . .
H29C H 0.8062 0.1072 0.1627 0.044 Uiso 1 1 calc R U . . .
C30 C 0.6448(5) 0.1472(8) 0.1452(4) 0.0258(15) Uani 1 1 d . . . . .
H30A H 0.6007 0.1916 0.1606 0.039 Uiso 1 1 calc R U . . .
H30B H 0.6655 0.0686 0.1756 0.039 Uiso 1 1 calc R U . . .
H30C H 0.6242 0.1150 0.0970 0.039 Uiso 1 1 calc R U . . .
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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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
N2 W1 O2 105.1(2) . . ?
N2 W1 O1 108.6(2) . . ?
O2 W1 O1 145.8(2) . . ?
N2 W1 N1 106.0(2) . . ?
O2 W1 N1 83.7(2) . . ?
O1 W1 N1 81.78(19) . . ?
N2 W1 C21 100.7(3) . . ?
O2 W1 C21 89.5(2) . . ?
O1 W1 C21 89.8(2) . . ?
N1 W1 C21 153.4(2) . . ?
C1 O1 W1 137.6(4) . . ?
C11 O2 W1 132.5(4) . . ?
C3 N1 C13 116.6(5) . . ?
C3 N1 W1 129.6(4) . . ?
C13 N1 W1 113.9(4) . . ?
C27 N2 W1 175.1(5) . . ?
O1 C1 C2 113.2(5) . . ?
O1 C1 C8 109.3(5) . . ?
C2 C1 C8 110.1(5) . . ?
O1 C1 C9 102.8(5) . . ?
C2 C1 C9 112.5(5) . . ?
C8 C1 C9 108.7(5) . . ?
C7 C2 C3 119.1(6) . . ?
C7 C2 C1 122.0(6) . . ?
C3 C2 C1 118.9(5) . . ?
N1 C3 C4 119.8(6) . . ?
N1 C3 C2 122.3(5) . . ?
C4 C3 C2 117.9(6) . . ?
C5 C4 C3 121.6(6) . . ?
C5 C4 H4A 119.2 . . ?
C3 C4 H4A 119.2 . . ?
C4 C5 C6 121.0(6) . . ?
C4 C5 H5A 119.5 . . ?
C6 C5 H5A 119.5 . . ?
C7 C6 C5 117.7(6) . . ?
C7 C6 C10 121.3(6) . . ?
C5 C6 C10 120.9(6) . . ?
C6 C7 C2 122.6(6) . . ?
C6 C7 H7A 118.7 . . ?
C2 C7 H7A 118.7 . . ?
F3 C8 F1 107.5(5) . . ?
F3 C8 F2 107.4(5) . . ?
F1 C8 F2 106.7(5) . . ?
F3 C8 C1 112.1(5) . . ?
F1 C8 C1 112.3(5) . . ?
F2 C8 C1 110.5(5) . . ?
F5 C9 F6 106.6(5) . . ?
F5 C9 F4 106.4(6) . . ?
F6 C9 F4 107.5(6) . . ?
F5 C9 C1 111.6(5) . . ?
F6 C9 C1 114.5(5) . . ?
F4 C9 C1 109.9(5) . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O2 C11 C12 113.9(5) . . ?
O2 C11 C18 106.4(6) . . ?
C12 C11 C18 110.5(5) . . ?
O2 C11 C19 104.1(5) . . ?
C12 C11 C19 112.2(6) . . ?
C18 C11 C19 109.3(5) . . ?
C13 C12 C17 118.8(6) . . ?
C13 C12 C11 119.7(6) . . ?
C17 C12 C11 121.5(6) . . ?
C14 C13 C12 118.7(6) . . ?
C14 C13 N1 119.0(5) . . ?
C12 C13 N1 122.1(6) . . ?
C15 C14 C13 121.2(6) . . ?
C15 C14 H14A 119.4 . . ?
C13 C14 H14A 119.4 . . ?
C14 C15 C16 120.9(6) . . ?
C14 C15 H15A 119.6 . . ?
C16 C15 H15A 119.6 . . ?
C17 C16 C15 118.0(6) . . ?
C17 C16 C20 120.5(6) . . ?
C15 C16 C20 121.4(6) . . ?
C16 C17 C12 122.3(6) . . ?
C16 C17 H17A 118.9 . . ?
C12 C17 H17A 118.9 . . ?
F8 C18 F9 107.1(6) . . ?
F8 C18 F7 107.0(6) . . ?
F9 C18 F7 106.4(6) . . ?
F8 C18 C11 113.3(6) . . ?
F9 C18 C11 111.2(5) . . ?
F7 C18 C11 111.4(6) . . ?
F11 C19 F10 107.3(6) . . ?
F11 C19 F12 108.0(6) . . ?
F10 C19 F12 107.1(6) . . ?
F11 C19 C11 109.6(6) . . ?
F10 C19 C11 110.9(6) . . ?
F12 C19 C11 113.7(6) . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C23 121.8(6) . . ?
C22 C21 W1 110.7(5) . . ?
C23 C21 W1 127.3(5) . . ?
O3 C22 C21 177.8(8) . . ?
C21 C23 C25 110.1(7) . . ?
C21 C23 C26 108.6(6) . . ?
C25 C23 C26 112.2(8) . . ?
C21 C23 C24 108.1(6) . . ?
C25 C23 C24 109.2(7) . . ?
C26 C23 C24 108.4(8) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N2 C27 C28 106.9(6) . . ?
N2 C27 C29 108.0(6) . . ?
C28 C27 C29 110.7(6) . . ?
N2 C27 C30 107.2(6) . . ?
C28 C27 C30 112.2(6) . . ?
C29 C27 C30 111.6(6) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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
W1 N2 1.716(6) . ?
W1 O2 1.937(4) . ?
W1 O1 1.947(4) . ?
W1 N1 2.036(5) . ?
W1 C21 2.059(6) . ?
F1 C8 1.339(7) . ?
F2 C8 1.340(8) . ?
F3 C8 1.334(8) . ?
F4 C9 1.341(8) . ?
F5 C9 1.338(8) . ?
F6 C9 1.339(8) . ?
F7 C18 1.346(8) . ?
F8 C18 1.328(9) . ?
F9 C18 1.329(9) . ?
F10 C19 1.334(8) . ?
F11 C19 1.331(9) . ?
F12 C19 1.336(8) . ?
O1 C1 1.388(7) . ?
O2 C11 1.388(8) . ?
O3 C22 1.168(10) . ?
N1 C3 1.408(8) . ?
N1 C13 1.433(8) . ?
N2 C27 1.457(9) . ?
C1 C2 1.522(8) . ?
C1 C8 1.546(9) . ?
C1 C9 1.557(9) . ?
C2 C7 1.401(9) . ?
C2 C3 1.416(8) . ?
C3 C4 1.409(8) . ?
C4 C5 1.382(9) . ?
C4 H4A 0.9500 . ?
C5 C6 1.395(10) . ?
C5 H5A 0.9500 . ?
C6 C7 1.394(9) . ?
C6 C10 1.511(9) . ?
C7 H7A 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.533(9) . ?
C11 C18 1.549(10) . ?
C11 C19 1.563(9) . ?
C12 C13 1.405(8) . ?
C12 C17 1.407(9) . ?
C13 C14 1.401(9) . ?
C14 C15 1.382(9) . ?
C14 H14A 0.9500 . ?
C15 C16 1.398(10) . ?
C15 H15A 0.9500 . ?
C16 C17 1.384(10) . ?
C16 C20 1.513(9) . ?
C17 H17A 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.333(10) . ?
C21 C23 1.529(10) . ?
C23 C25 1.530(13) . ?
C23 C26 1.532(11) . ?
C23 C24 1.538(11) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.520(10) . ?
C27 C29 1.525(10) . ?
C27 C30 1.529(10) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
loop_
_publcif_info_cif.paper_type
?
