#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/18/4301878.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_4301878
loop_
_publ_author_name
'Sylvie Pailloux'
'Cornel Edicome Shirima'
'Alisha D. Ray'
'Eileen N. Duesler'
'Robert T. Paine'
'John R. Klaehn'
'Michael E. McIlwain'
'Benjamin P. Hay'
_publ_section_title
;
Synthesis and Coordination Properties of Trifluoromethyl Decorated
Derivatives of 2,6-Bis[(diphenylphosphinoyl)methyl]pyridine N-Oxide Ligands
with Lanthanide Ions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3104
_journal_page_last               3113
_journal_paper_doi               10.1021/ic802390c
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C35 H23 F12 N O2 P2'
_chemical_formula_sum            'C35 H23 F12 N O2 P2'
_chemical_formula_weight         779.48
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 103.949(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.0813(19)
_cell_length_b                   9.4524(10)
_cell_length_c                   19.956(2)
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    228(2)
_cell_measurement_theta_max      31.46
_cell_measurement_theta_min      2.45
_cell_volume                     3310.1(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      228(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0188
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            88321
_diffrn_reflns_theta_full        31.67
_diffrn_reflns_theta_max         31.67
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    0.234
_exptl_absorpt_correction_T_max  0.9300
_exptl_absorpt_correction_T_min  0.8800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chip
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         11136
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0484P)²+1.3580P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1224
_reflns_number_gt                8111
_reflns_number_total             11136
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic802390c_si_001_4.cif
_cod_data_source_block           rpsl14a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4301878
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.579815(19) -0.05206(4) 0.188615(17) 0.02836(8) Uani 1 1 d . . .
P2 P 0.26002(2) 0.27556(4) 0.044140(18) 0.03103(8) Uani 1 1 d . . .
N N 0.44274(7) 0.16258(12) 0.11205(6) 0.0303(2) Uani 1 1 d . . .
O1 O 0.63083(6) -0.01528(12) 0.14323(5) 0.0378(2) Uani 1 1 d . . .
O2 O 0.26402(7) 0.43131(12) 0.04843(6) 0.0437(3) Uani 1 1 d . . .
C1 C 0.50697(8) 0.20411(15) 0.15678(7) 0.0318(3) Uani 1 1 d . . .
C2 C 0.54223(9) 0.33196(17) 0.15086(9) 0.0416(3) Uani 1 1 d . . .
H2 H 0.5877 0.3574 0.1826 0.050 Uiso 1 1 calc R . .
C3 C 0.50906(10) 0.42160(17) 0.09704(10) 0.0453(4) Uani 1 1 d . . .
H3 H 0.5311 0.5099 0.0922 0.054 Uiso 1 1 calc R . .
C4 C 0.44338(9) 0.37960(17) 0.05071(8) 0.0392(3) Uani 1 1 d . . .
H4 H 0.4202 0.4384 0.0136 0.047 Uiso 1 1 calc R . .
C5 C 0.41190(8) 0.24961(15) 0.05952(7) 0.0307(3) Uani 1 1 d . . .
C6 C 0.53799(9) 0.10566(16) 0.21643(7) 0.0364(3) Uani 1 1 d . . .
H6A H 0.4967 0.0780 0.2378 0.044 Uiso 1 1 calc R . .
H6B H 0.5767 0.1553 0.2513 0.044 Uiso 1 1 calc R . .
C7 C 0.49925(7) -0.15696(14) 0.14062(7) 0.0296(3) Uani 1 1 d . . .
C8 C 0.48843(9) -0.13916(16) 0.06943(7) 0.0345(3) Uani 1 1 d . . .
H8 H 0.5233 -0.0838 0.0527 0.041 Uiso 1 1 calc R . .
C9 C 0.42733(10) -0.20129(18) 0.02252(8) 0.0448(4) Uani 1 1 d . . .
H9 H 0.4205 -0.1859 -0.0251 0.054 Uiso 1 1 calc R . .
C10 C 0.37738(10) -0.28478(18) 0.04623(10) 0.0507(4) Uani 1 1 d . . .
H10 H 0.3365 -0.3280 0.0148 0.061 Uiso 1 1 calc R . .
C11 C 0.38696(9) -0.30576(18) 0.11629(10) 0.0474(4) Uani 1 1 d . . .
H11 H 0.3526 -0.3640 0.1321 0.057 Uiso 1 1 calc R . .
C12 C 0.44664(8) -0.24202(16) 0.16379(8) 0.0360(3) Uani 1 1 d . . .
C13 C 0.45309(10) -0.2734(2) 0.23856(10) 0.0481(4) Uani 1 1 d . . .
F1 F 0.46515(7) -0.15749(14) 0.27816(5) 0.0580(3) Uani 1 1 d . . .
F2 F 0.51093(7) -0.36169(14) 0.26497(7) 0.0677(3) Uani 1 1 d . . .
F3 F 0.39055(8) -0.33385(17) 0.24984(8) 0.0793(4) Uani 1 1 d . . .
C14 C 0.63142(8) -0.13906(16) 0.26787(7) 0.0327(3) Uani 1 1 d . . .
C15 C 0.62676(10) -0.0821(2) 0.33132(8) 0.0447(4) Uani 1 1 d . . .
H15 H 0.5939 -0.0053 0.3320 0.054 Uiso 1 1 calc R . .
C16 C 0.66940(12) -0.1360(2) 0.39361(9) 0.0571(5) Uani 1 1 d . . .
H16 H 0.6653 -0.0957 0.4356 0.069 Uiso 1 1 calc R . .
C17 C 0.71736(11) -0.2482(2) 0.39338(9) 0.0579(5) Uani 1 1 d . . .
H17 H 0.7457 -0.2856 0.4354 0.069 Uiso 1 1 calc R . .
C18 C 0.72421(9) -0.3065(2) 0.33181(9) 0.0472(4) Uani 1 1 d . . .
H18 H 0.7579 -0.3824 0.3321 0.057 Uiso 1 1 calc R . .
C19 C 0.68143(8) -0.25368(16) 0.26906(8) 0.0346(3) Uani 1 1 d . . .
C20 C 0.69495(9) -0.32469(18) 0.20622(9) 0.0420(3) Uani 1 1 d . . .
F4 F 0.63558(6) -0.31889(11) 0.15087(5) 0.0493(2) Uani 1 1 d . . .
F5 F 0.70964(8) -0.46274(13) 0.21683(7) 0.0695(4) Uani 1 1 d . . .
F6 F 0.75385(7) -0.27041(17) 0.18615(7) 0.0738(4) Uani 1 1 d . . .
C21 C 0.33806(8) 0.20155(17) 0.01201(7) 0.0338(3) Uani 1 1 d . . .
H21A H 0.3352 0.0980 0.0114 0.041 Uiso 1 1 calc R . .
H21B H 0.3349 0.2347 -0.0351 0.041 Uiso 1 1 calc R . .
C22 C 0.27723(8) 0.19743(17) 0.13055(7) 0.0337(3) Uani 1 1 d . . .
C23 C 0.31592(9) 0.2910(2) 0.18081(8) 0.0437(4) Uani 1 1 d . . .
H23 H 0.3239 0.3846 0.1683 0.052 Uiso 1 1 calc R . .
C24 C 0.34300(11) 0.2488(3) 0.24907(9) 0.0579(5) Uani 1 1 d . . .
H24 H 0.3693 0.3135 0.2821 0.070 Uiso 1 1 calc R . .
C25 C 0.33140(12) 0.1133(3) 0.26823(9) 0.0646(6) Uani 1 1 d . . .
H25 H 0.3498 0.0846 0.3144 0.078 Uiso 1 1 calc R . .
C26 C 0.29276(12) 0.0191(2) 0.21985(10) 0.0563(5) Uani 1 1 d . . .
H26 H 0.2846 -0.0738 0.2333 0.068 Uiso 1 1 calc R . .
C27 C 0.26530(9) 0.05947(18) 0.15094(8) 0.0395(3) Uani 1 1 d . . .
C28 C 0.22074(11) -0.04735(19) 0.10258(10) 0.0476(4) Uani 1 1 d . . .
F7 F 0.24077(7) -0.05389(11) 0.04213(5) 0.0540(3) Uani 1 1 d . . .
F8 F 0.14579(7) -0.01933(14) 0.08667(8) 0.0691(3) Uani 1 1 d . . .
F9 F 0.22839(9) -0.17864(13) 0.12772(7) 0.0730(4) Uani 1 1 d . . .
C29 C 0.17094(8) 0.21861(17) -0.01367(7) 0.0370(3) Uani 1 1 d . . .
C30 C 0.17478(10) 0.1395(2) -0.07162(8) 0.0454(4) Uani 1 1 d . . .
H30 H 0.2227 0.1114 -0.0774 0.055 Uiso 1 1 calc R . .
C31 C 0.10991(12) 0.1011(3) -0.12097(11) 0.0664(6) Uani 1 1 d . . .
H31 H 0.1140 0.0485 -0.1599 0.080 Uiso 1 1 calc R . .
C32 C 0.03985(13) 0.1402(3) -0.11269(14) 0.0884(9) Uani 1 1 d . . .
H32 H -0.0044 0.1130 -0.1456 0.106 Uiso 1 1 calc R . .
C33 C 0.03383(12) 0.2194(3) -0.05625(14) 0.0786(8) Uani 1 1 d . . .
H33 H -0.0146 0.2465 -0.0513 0.094 Uiso 1 1 calc R . .
C34 C 0.09856(10) 0.2598(2) -0.00652(9) 0.0501(4) Uani 1 1 d . . .
C35 C 0.08619(11) 0.3490(3) 0.05193(11) 0.0606(5) Uani 1 1 d . . .
F10 F 0.13505(7) 0.32214(15) 0.11187(6) 0.0667(4) Uani 1 1 d . . .
F11 F 0.01686(8) 0.3350(2) 0.06168(8) 0.1014(6) Uani 1 1 d . . .
F12 F 0.09363(10) 0.48776(17) 0.04039(8) 0.0915(5) Uani 1 1 d . . .
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'
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
O1 P1 C6 111.12(7) . . ?
O1 P1 C14 111.82(6) . . ?
C6 P1 C14 105.55(7) . . ?
O1 P1 C7 109.96(6) . . ?
C6 P1 C7 105.48(7) . . ?
C14 P1 C7 112.65(6) . . ?
O2 P2 C29 110.79(7) . . ?
O2 P2 C21 111.83(7) . . ?
C29 P2 C21 107.75(7) . . ?
O2 P2 C22 110.66(7) . . ?
C29 P2 C22 113.61(7) . . ?
C21 P2 C22 101.88(6) . . ?
C1 N C5 118.03(12) . . ?
N C1 C2 122.76(13) . . ?
N C1 C6 116.23(13) . . ?
C2 C1 C6 120.97(13) . . ?
C1 C2 C3 118.53(15) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C4 C3 C2 119.11(15) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 119.07(14) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N C5 C4 122.49(13) . . ?
N C5 C21 116.34(13) . . ?
C4 C5 C21 121.10(13) . . ?
C1 C6 P1 111.59(10) . . ?
C1 C6 H6A 109.3 . . ?
P1 C6 H6A 109.3 . . ?
C1 C6 H6B 109.3 . . ?
P1 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
C8 C7 C12 117.61(13) . . ?
C8 C7 P1 111.45(11) . . ?
C12 C7 P1 130.83(11) . . ?
C9 C8 C7 121.76(15) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C10 C9 C8 119.57(16) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C11 120.09(15) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 121.02(17) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C7 119.93(15) . . ?
C11 C12 C13 117.04(15) . . ?
C7 C12 C13 122.98(13) . . ?
F3 C13 F1 105.99(16) . . ?
F3 C13 F2 106.23(15) . . ?
F1 C13 F2 106.06(15) . . ?
F3 C13 C12 112.79(15) . . ?
F1 C13 C12 112.87(14) . . ?
F2 C13 C12 112.36(16) . . ?
C15 C14 C19 117.40(13) . . ?
C15 C14 P1 118.78(12) . . ?
C19 C14 P1 123.58(11) . . ?
C16 C15 C14 121.79(17) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C17 C16 C15 119.67(18) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C18 120.34(15) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C19 120.44(17) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C14 120.36(15) . . ?
C18 C19 C20 115.14(15) . . ?
C14 C19 C20 124.48(13) . . ?
F6 C20 F5 106.34(15) . . ?
F6 C20 F4 106.04(14) . . ?
F5 C20 F4 104.99(14) . . ?
F6 C20 C19 112.65(15) . . ?
F5 C20 C19 111.82(14) . . ?
F4 C20 C19 114.34(13) . . ?
C5 C21 P2 107.82(10) . . ?
C5 C21 H21A 110.1 . . ?
P2 C21 H21A 110.1 . . ?
C5 C21 H21B 110.1 . . ?
P2 C21 H21B 110.1 . . ?
H21A C21 H21B 108.5 . . ?
C23 C22 C27 117.95(14) . . ?
C23 C22 P2 111.33(12) . . ?
C27 C22 P2 130.29(12) . . ?
C24 C23 C22 121.37(19) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C25 C24 C23 120.09(19) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 119.77(17) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C27 121.0(2) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C26 C27 C22 119.84(17) . . ?
C26 C27 C28 117.40(17) . . ?
C22 C27 C28 122.70(14) . . ?
F9 C28 F8 106.26(16) . . ?
F9 C28 F7 105.63(15) . . ?
F8 C28 F7 105.81(16) . . ?
F9 C28 C27 113.32(16) . . ?
F8 C28 C27 112.13(15) . . ?
F7 C28 C27 113.08(14) . . ?
C30 C29 C34 117.84(14) . . ?
C30 C29 P2 118.10(12) . . ?
C34 C29 P2 123.83(13) . . ?
C31 C30 C29 121.84(17) . . ?
C31 C30 H30 119.1 . . ?
C29 C30 H30 119.1 . . ?
C32 C31 C30 119.6(2) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C31 C32 C33 120.23(19) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C32 C33 C34 120.8(2) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C33 C34 C29 119.65(18) . . ?
C33 C34 C35 116.82(17) . . ?
C29 C34 C35 123.51(16) . . ?
F11 C35 F10 107.28(18) . . ?
F11 C35 F12 105.08(18) . . ?
F10 C35 F12 105.55(19) . . ?
F11 C35 C34 112.56(19) . . ?
F10 C35 C34 113.69(15) . . ?
F12 C35 C34 112.05(19) . . ?
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
P1 O1 1.4815(11) . ?
P1 C6 1.8180(16) . ?
P1 C14 1.8267(13) . ?
P1 C7 1.8303(14) . ?
P2 O2 1.4754(12) . ?
P2 C29 1.8218(15) . ?
P2 C21 1.8242(15) . ?
P2 C22 1.8322(14) . ?
N C1 1.3416(18) . ?
N C5 1.3434(17) . ?
C1 C2 1.385(2) . ?
C1 C6 1.508(2) . ?
C2 C3 1.386(2) . ?
C2 H2 0.9400 . ?
C3 C4 1.376(2) . ?
C3 H3 0.9400 . ?
C4 C5 1.383(2) . ?
C4 H4 0.9400 . ?
C5 C21 1.509(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C7 C8 1.3966(19) . ?
C7 C12 1.406(2) . ?
C8 C9 1.394(2) . ?
C8 H8 0.9400 . ?
C9 C10 1.367(3) . ?
C9 H9 0.9400 . ?
C10 C11 1.381(3) . ?
C10 H10 0.9400 . ?
C11 C12 1.390(2) . ?
C11 H11 0.9400 . ?
C12 C13 1.498(2) . ?
C13 F3 1.334(2) . ?
C13 F1 1.338(2) . ?
C13 F2 1.343(2) . ?
C14 C15 1.397(2) . ?
C14 C19 1.408(2) . ?
C15 C16 1.392(2) . ?
C15 H15 0.9400 . ?
C16 C17 1.371(3) . ?
C16 H16 0.9400 . ?
C17 C18 1.379(3) . ?
C17 H17 0.9400 . ?
C18 C19 1.396(2) . ?
C18 H18 0.9400 . ?
C19 C20 1.494(2) . ?
C20 F6 1.328(2) . ?
C20 F5 1.338(2) . ?
C20 F4 1.3431(18) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C22 C23 1.392(2) . ?
C22 C27 1.398(2) . ?
C23 C24 1.390(2) . ?
C23 H23 0.9400 . ?
C24 C25 1.367(3) . ?
C24 H24 0.9400 . ?
C25 C26 1.373(3) . ?
C25 H25 0.9400 . ?
C26 C27 1.398(2) . ?
C26 H26 0.9400 . ?
C27 C28 1.492(3) . ?
C28 F9 1.333(2) . ?
C28 F8 1.342(2) . ?
C28 F7 1.342(2) . ?
C29 C30 1.393(2) . ?
C29 C34 1.405(2) . ?
C30 C31 1.386(2) . ?
C30 H30 0.9400 . ?
C31 C32 1.367(3) . ?
C31 H31 0.9400 . ?
C32 C33 1.379(4) . ?
C32 H32 0.9400 . ?
C33 C34 1.393(3) . ?
C33 H33 0.9400 . ?
C34 C35 1.499(3) . ?
C35 F11 1.321(2) . ?
C35 F10 1.329(2) . ?
C35 F12 1.344(3) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C18 H18 O1 0.94 2.32 3.222(2) 160.3 2_645
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N C1 C2 0.0(2) . . . . ?
C5 N C1 C6 177.80(12) . . . . ?
N C1 C2 C3 1.0(2) . . . . ?
C6 C1 C2 C3 -176.67(15) . . . . ?
C1 C2 C3 C4 -1.3(3) . . . . ?
C2 C3 C4 C5 0.6(3) . . . . ?
C1 N C5 C4 -0.8(2) . . . . ?
C1 N C5 C21 -177.68(12) . . . . ?
C3 C4 C5 N 0.5(2) . . . . ?
C3 C4 C5 C21 177.23(15) . . . . ?
N C1 C6 P1 72.66(15) . . . . ?
C2 C1 C6 P1 -109.51(14) . . . . ?
O1 P1 C6 C1 46.96(12) . . . . ?
C14 P1 C6 C1 168.37(10) . . . . ?
C7 P1 C6 C1 -72.16(12) . . . . ?
O1 P1 C7 C8 -20.43(12) . . . . ?
C6 P1 C7 C8 99.46(11) . . . . ?
C14 P1 C7 C8 -145.89(10) . . . . ?
O1 P1 C7 C12 163.61(13) . . . . ?
C6 P1 C7 C12 -76.50(15) . . . . ?
C14 P1 C7 C12 38.15(16) . . . . ?
C12 C7 C8 C9 0.9(2) . . . . ?
P1 C7 C8 C9 -175.70(12) . . . . ?
C7 C8 C9 C10 -1.6(2) . . . . ?
C8 C9 C10 C11 0.8(3) . . . . ?
C9 C10 C11 C12 0.6(3) . . . . ?
C10 C11 C12 C7 -1.3(2) . . . . ?
C10 C11 C12 C13 -178.89(16) . . . . ?
C8 C7 C12 C11 0.6(2) . . . . ?
P1 C7 C12 C11 176.32(12) . . . . ?
C8 C7 C12 C13 178.01(15) . . . . ?
P1 C7 C12 C13 -6.2(2) . . . . ?
C11 C12 C13 F3 -13.9(2) . . . . ?
C7 C12 C13 F3 168.56(16) . . . . ?
C11 C12 C13 F1 -134.02(16) . . . . ?
C7 C12 C13 F1 48.5(2) . . . . ?
C11 C12 C13 F2 106.11(18) . . . . ?
C7 C12 C13 F2 -71.4(2) . . . . ?
O1 P1 C14 C15 125.05(13) . . . . ?
C6 P1 C14 C15 4.09(15) . . . . ?
C7 P1 C14 C15 -110.51(13) . . . . ?
O1 P1 C14 C19 -49.07(14) . . . . ?
C6 P1 C14 C19 -170.03(12) . . . . ?
C7 P1 C14 C19 75.37(14) . . . . ?
C19 C14 C15 C16 -0.2(3) . . . . ?
P1 C14 C15 C16 -174.72(15) . . . . ?
C14 C15 C16 C17 -0.1(3) . . . . ?
C15 C16 C17 C18 0.8(3) . . . . ?
C16 C17 C18 C19 -1.1(3) . . . . ?
C17 C18 C19 C14 0.7(3) . . . . ?
C17 C18 C19 C20 179.16(17) . . . . ?
C15 C14 C19 C18 -0.1(2) . . . . ?
P1 C14 C19 C18 174.13(12) . . . . ?
C15 C14 C19 C20 -178.32(15) . . . . ?
P1 C14 C19 C20 -4.1(2) . . . . ?
C18 C19 C20 F6 -85.47(18) . . . . ?
C14 C19 C20 F6 92.87(18) . . . . ?
C18 C19 C20 F5 34.2(2) . . . . ?
C14 C19 C20 F5 -147.42(15) . . . . ?
C18 C19 C20 F4 153.38(15) . . . . ?
C14 C19 C20 F4 -28.3(2) . . . . ?
N C5 C21 P2 92.38(13) . . . . ?
C4 C5 C21 P2 -84.56(15) . . . . ?
O2 P2 C21 C5 57.56(11) . . . . ?
C29 P2 C21 C5 179.55(10) . . . . ?
C22 P2 C21 C5 -60.65(11) . . . . ?
O2 P2 C22 C23 -21.17(13) . . . . ?
C29 P2 C22 C23 -146.53(11) . . . . ?
C21 P2 C22 C23 97.88(12) . . . . ?
O2 P2 C22 C27 166.65(13) . . . . ?
C29 P2 C22 C27 41.29(16) . . . . ?
C21 P2 C22 C27 -74.30(15) . . . . ?
C27 C22 C23 C24 0.9(2) . . . . ?
P2 C22 C23 C24 -172.34(13) . . . . ?
C22 C23 C24 C25 -0.5(3) . . . . ?
C23 C24 C25 C26 -0.2(3) . . . . ?
C24 C25 C26 C27 0.4(3) . . . . ?
C25 C26 C27 C22 0.1(3) . . . . ?
C25 C26 C27 C28 -177.13(17) . . . . ?
C23 C22 C27 C26 -0.7(2) . . . . ?
P2 C22 C27 C26 171.05(13) . . . . ?
C23 C22 C27 C28 176.35(15) . . . . ?
P2 C22 C27 C28 -11.9(2) . . . . ?
C26 C27 C28 F9 -15.3(2) . . . . ?
C22 C27 C28 F9 167.53(15) . . . . ?
C26 C27 C28 F8 104.95(18) . . . . ?
C22 C27 C28 F8 -72.2(2) . . . . ?
C26 C27 C28 F7 -135.51(16) . . . . ?
C22 C27 C28 F7 47.4(2) . . . . ?
O2 P2 C29 C30 119.41(14) . . . . ?
C21 P2 C29 C30 -3.22(16) . . . . ?
C22 P2 C29 C30 -115.30(14) . . . . ?
O2 P2 C29 C34 -54.91(17) . . . . ?
C21 P2 C29 C34 -177.54(15) . . . . ?
C22 P2 C29 C34 70.38(17) . . . . ?
C34 C29 C30 C31 -0.4(3) . . . . ?
P2 C29 C30 C31 -175.02(17) . . . . ?
C29 C30 C31 C32 -0.7(4) . . . . ?
C30 C31 C32 C33 1.1(5) . . . . ?
C31 C32 C33 C34 -0.6(5) . . . . ?
C32 C33 C34 C29 -0.4(4) . . . . ?
C32 C33 C34 C35 178.5(3) . . . . ?
C30 C29 C34 C33 0.9(3) . . . . ?
P2 C29 C34 C33 175.22(19) . . . . ?
C30 C29 C34 C35 -177.94(19) . . . . ?
P2 C29 C34 C35 -3.6(3) . . . . ?
C33 C34 C35 F11 22.8(3) . . . . ?
C29 C34 C35 F11 -158.4(2) . . . . ?
C33 C34 C35 F10 145.0(2) . . . . ?
C29 C34 C35 F10 -36.1(3) . . . . ?
C33 C34 C35 F12 -95.4(3) . . . . ?
C29 C34 C35 F12 83.5(2) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30660716
