#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/18/4301877.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_4301877
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         'C39 H21.50 F24 N4 Nd O13.25 P2'
_chemical_formula_sum            'C39 H21.5 F24 N4 Nd O13.25 P2'
_chemical_formula_weight         1420.28
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.033(3)
_cell_angle_beta                 79.624(2)
_cell_angle_gamma                75.122(3)
_cell_formula_units_Z            2
_cell_length_a                   11.0642(6)
_cell_length_b                   15.0247(8)
_cell_length_c                   16.2086(9)
_cell_measurement_reflns_used    9441
_cell_measurement_temperature    225(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     2561.5(2)
_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      225(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.978
_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  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            81790
_diffrn_reflns_theta_full        32.00
_diffrn_reflns_theta_max         33.62
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    1.228
_exptl_absorpt_correction_T_max  0.810
_exptl_absorpt_correction_T_min  0.699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker,SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1391
_exptl_crystal_size_max          0.345
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.172
_refine_diff_density_max         2.340
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     838
_refine_ls_number_reflns         19848
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0410P)²+1.9026P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0811
_refine_ls_wR_factor_ref         0.0889
_reflns_number_gt                17408
_reflns_number_total             19848
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic802390c_si_001_3.cif
_cod_data_source_block           rpec20
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_formula_sum        'C39 H21.50 F24 N4 Nd O13.25 P2'
_cod_database_code               4301877
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.796552(8) 0.546781(6) 0.698255(5) 0.02523(3) Uani 1 1 d . . .
P1 P 1.00948(4) 0.32227(3) 0.65780(3) 0.02416(8) Uani 1 1 d . . .
P2 P 0.99007(4) 0.65678(3) 0.79695(3) 0.02697(8) Uani 1 1 d . . .
O1 O 0.99614(11) 0.54897(9) 0.61572(8) 0.0266(2) Uani 1 1 d . . .
O2 O 0.93147(12) 0.39315(9) 0.72115(8) 0.0276(2) Uani 1 1 d . . .
O3 O 0.90694(13) 0.59179(9) 0.79680(8) 0.0288(2) Uani 1 1 d . . .
O4 O 0.81419(13) 0.46459(10) 0.56220(9) 0.0336(3) Uani 1 1 d . . .
O5 O 0.64366(15) 0.46784(14) 0.65159(10) 0.0466(4) Uani 1 1 d . . .
O6 O 0.6677(2) 0.40846(17) 0.52857(13) 0.0607(5) Uani 1 1 d . . .
O7 O 0.69321(18) 0.65935(13) 0.59390(11) 0.0460(4) Uani 1 1 d . . .
O8 O 0.78948(18) 0.71744(12) 0.67221(12) 0.0468(4) Uani 1 1 d . . .
O9 O 0.7228(3) 0.79546(14) 0.56624(13) 0.0683(6) Uani 1 1 d . . .
O10 O 0.58666(19) 0.63092(16) 0.77823(14) 0.0632(6) Uani 1 1 d . . .
O11 O 0.67033(18) 0.49638(15) 0.82542(11) 0.0523(4) Uani 1 1 d . . .
O12 O 0.4739(3) 0.5648(3) 0.8707(3) 0.1403(17) Uani 1 1 d . . .
N1 N 1.11322(13) 0.51369(10) 0.63094(9) 0.0242(2) Uani 1 1 d . . .
N2 N 0.70638(17) 0.44610(14) 0.57866(11) 0.0365(3) Uani 1 1 d . . .
N3 N 0.73333(19) 0.72650(13) 0.61029(11) 0.0407(4) Uani 1 1 d . . .
N4 N 0.5737(2) 0.5643(2) 0.82647(16) 0.0649(7) Uani 1 1 d . . .
C1 C 1.17427(15) 0.42652(12) 0.60560(10) 0.0258(3) Uani 1 1 d . . .
C2 C 1.29906(17) 0.39183(15) 0.61602(14) 0.0344(4) Uani 1 1 d . . .
H2 H 1.3428 0.3319 0.5979 0.041 Uiso 1 1 calc R . .
C3 C 1.36012(18) 0.44476(16) 0.65290(16) 0.0404(4) Uani 1 1 d . . .
H3 H 1.4452 0.4213 0.6596 0.049 Uiso 1 1 calc R . .
C4 C 1.29452(18) 0.53217(15) 0.67969(14) 0.0370(4) Uani 1 1 d . . .
H4 H 1.3344 0.5683 0.7059 0.044 Uiso 1 1 calc R . .
C5 C 1.16987(17) 0.56720(13) 0.66826(11) 0.0283(3) Uani 1 1 d . . .
C6 C 1.10056(16) 0.37087(12) 0.57101(10) 0.0261(3) Uani 1 1 d . . .
H6A H 1.1587 0.3214 0.5356 0.031 Uiso 1 1 calc R . .
H6B H 1.0434 0.4101 0.5366 0.031 Uiso 1 1 calc R . .
C7 C 1.09280(18) 0.66105(13) 0.69654(12) 0.0312(3) Uani 1 1 d . . .
H7A H 1.0408 0.6889 0.6544 0.037 Uiso 1 1 calc R . .
H7B H 1.1498 0.7000 0.7015 0.037 Uiso 1 1 calc R . .
C8 C 0.91193(18) 0.26047(13) 0.61884(12) 0.0309(3) Uani 1 1 d . . .
C9 C 0.9467(2) 0.21405(15) 0.54296(14) 0.0368(4) Uani 1 1 d . . .
H9 H 1.0216 0.2179 0.5065 0.044 Uiso 1 1 calc R . .
C10 C 0.8701(3) 0.16191(16) 0.52124(16) 0.0442(5) Uani 1 1 d . . .
C11 C 0.7589(3) 0.15647(18) 0.57460(19) 0.0508(6) Uani 1 1 d . A .
H11 H 0.7073 0.1212 0.5597 0.061 Uiso 1 1 calc R . .
C12 C 0.7248(2) 0.20323(18) 0.64974(18) 0.0470(5) Uani 1 1 d . . .
C13 C 0.80065(19) 0.25521(15) 0.67276(15) 0.0370(4) Uani 1 1 d . A .
H13 H 0.7771 0.2865 0.7242 0.044 Uiso 1 1 calc R . .
C14 C 0.9065(4) 0.1117(2) 0.43909(19) 0.0601(8) Uani 1 1 d . . .
F14A F 0.8980(3) 0.02501(13) 0.44801(13) 0.0785(6) Uani 1 1 d . . .
F14B F 1.0224(3) 0.11083(19) 0.40084(14) 0.0924(8) Uani 1 1 d . . .
F14C F 0.8299(3) 0.15093(16) 0.38508(14) 0.0910(8) Uani 1 1 d . . .
C_1 C 0.6056(3) 0.1967(3) 0.7081(3) 0.0679(9) Uani 0.56 1 d PD A 1
F1_1 F 0.6094(18) 0.1061(10) 0.7263(12) 0.082(3) Uani 0.56 1 d PD A 1
F2_1 F 0.5021(14) 0.2273(14) 0.6803(14) 0.101(5) Uani 0.56 1 d PD A 1
F3_1 F 0.5969(8) 0.2296(7) 0.7856(5) 0.122(4) Uani 0.56 1 d PD A 1
C_2 C 0.6056(3) 0.1967(3) 0.7081(3) 0.0679(9) Uani 0.44 1 d PD A 2
F1_2 F 0.5618(9) 0.2697(8) 0.7555(7) 0.102(3) Uani 0.44 1 d PD A 2
F2_2 F 0.610(2) 0.1238(12) 0.7482(15) 0.105(7) Uani 0.44 1 d PD A 2
F3_2 F 0.5103(14) 0.2098(18) 0.6610(17) 0.092(5) Uani 0.44 1 d PD A 2
C15 C 1.12230(16) 0.23310(12) 0.70258(11) 0.0267(3) Uani 1 1 d . . .
C16 C 1.11510(18) 0.22487(13) 0.78914(11) 0.0302(3) Uani 1 1 d . . .
H16 H 1.0561 0.2691 0.8249 0.036 Uiso 1 1 calc R . .
C17 C 1.1962(2) 0.15056(15) 0.82226(12) 0.0350(4) Uani 1 1 d . . .
C18 C 1.2845(2) 0.08559(15) 0.77032(14) 0.0388(4) Uani 1 1 d . B .
H18 H 1.3394 0.0359 0.7932 0.047 Uiso 1 1 calc R . .
C19 C 1.2912(2) 0.09462(15) 0.68445(14) 0.0368(4) Uani 1 1 d . . .
C20 C 1.21071(19) 0.16708(14) 0.65030(12) 0.0334(4) Uani 1 1 d . B .
H20 H 1.2154 0.1720 0.5918 0.040 Uiso 1 1 calc R . .
C21 C 1.1908(3) 0.13743(19) 0.91521(15) 0.0489(6) Uani 1 1 d . . .
F21A F 1.2892(2) 0.15809(14) 0.93988(11) 0.0674(5) Uani 1 1 d . . .
F21B F 1.0871(2) 0.18929(17) 0.95881(10) 0.0803(7) Uani 1 1 d . . .
F21C F 1.1985(2) 0.05034(14) 0.93858(12) 0.0764(6) Uani 1 1 d . . .
C_3 C 1.3861(3) 0.0237(2) 0.62746(19) 0.0575(7) Uani 0.56 1 d PD B 1
F1_3 F 1.4988(4) 0.0195(6) 0.6279(7) 0.120(3) Uani 0.56 1 d PD B 1
F2_3 F 1.3601(9) 0.0241(6) 0.5541(3) 0.114(4) Uani 0.56 1 d PD B 1
F3_3 F 1.3720(7) -0.0635(3) 0.6554(4) 0.0919(15) Uani 0.56 1 d PD B 1
C_4 C 1.3861(3) 0.0237(2) 0.62746(19) 0.0575(7) Uani 0.44 1 d PD B 2
F1_4 F 1.3441(9) -0.0066(9) 0.5728(8) 0.136(6) Uani 0.44 1 d PD B 2
F2_4 F 1.4648(11) -0.0316(8) 0.6634(5) 0.138(5) Uani 0.44 1 d PD B 2
F3_4 F 1.4658(7) 0.0728(5) 0.5739(5) 0.094(2) Uani 0.44 1 d PD B 2
C22 C 0.89955(19) 0.77259(12) 0.81949(12) 0.0311(3) Uani 1 1 d . . .
C23 C 0.7695(2) 0.78757(14) 0.84641(13) 0.0344(4) Uani 1 1 d . . .
H23 H 0.7319 0.7376 0.8539 0.041 Uiso 1 1 calc R . .
C24 C 0.6954(2) 0.87660(16) 0.86224(15) 0.0427(5) Uani 1 1 d . . .
C25 C 0.7505(3) 0.95014(16) 0.85253(17) 0.0511(6) Uani 1 1 d . C .
H25 H 0.7003 1.0103 0.8644 0.061 Uiso 1 1 calc R . .
C26 C 0.8797(3) 0.93476(15) 0.82523(16) 0.0474(5) Uani 1 1 d . . .
C27 C 0.9553(2) 0.84653(14) 0.80772(14) 0.0393(4) Uani 1 1 d . C .
H27 H 1.0429 0.8367 0.7882 0.047 Uiso 1 1 calc R . .
C28 C 0.5550(3) 0.8908(2) 0.8886(2) 0.0608(7) Uani 1 1 d . . .
F28A F 0.5019(2) 0.8743(2) 0.82704(19) 0.1144(11) Uani 1 1 d . . .
F28B F 0.5242(2) 0.8400(2) 0.9508(2) 0.1298(13) Uani 1 1 d . . .
F28C F 0.4967(2) 0.97650(19) 0.9084(2) 0.1237(12) Uani 1 1 d . . .
C_5 C 0.9409(4) 1.0137(2) 0.8133(3) 0.0730(10) Uani 0.56 1 d PD C 1
F1_5 F 0.9026(17) 1.0747(9) 0.8640(10) 0.196(6) Uani 0.56 1 d PD C 1
F2_5 F 1.0666(8) 0.9873(4) 0.8046(12) 0.134(4) Uani 0.56 1 d PD C 1
F3_5 F 0.9295(14) 1.0513(8) 0.7394(8) 0.152(5) Uani 0.56 1 d PD C 1
C_6 C 0.9409(4) 1.0137(2) 0.8133(3) 0.0730(10) Uani 0.44 1 d PD C 2
F1_6 F 1.018(2) 1.0127(10) 0.7476(10) 0.160(8) Uani 0.44 1 d PD C 2
F2_6 F 0.8525(10) 1.0947(4) 0.8154(10) 0.111(4) Uani 0.44 1 d PD C 2
F3_6 F 0.9891(15) 1.0218(8) 0.8789(8) 0.112(4) Uani 0.44 1 d PD C 2
C29 C 1.09133(17) 0.62010(13) 0.87392(11) 0.0293(3) Uani 1 1 d . . .
C30 C 1.1322(2) 0.52611(14) 0.88719(13) 0.0347(4) Uani 1 1 d . . .
H30 H 1.1055 0.4847 0.8575 0.042 Uiso 1 1 calc R . .
C31 C 1.2128(2) 0.49352(15) 0.94460(14) 0.0384(4) Uani 1 1 d . . .
C32 C 1.2512(2) 0.55370(17) 0.98972(13) 0.0395(4) Uani 1 1 d . . .
H32 H 1.3053 0.5312 1.0288 0.047 Uiso 1 1 calc R . .
C33 C 1.20917(19) 0.64726(16) 0.97674(12) 0.0358(4) Uani 1 1 d . . .
C34 C 1.13022(18) 0.68113(14) 0.91887(12) 0.0324(3) Uani 1 1 d . . .
H34 H 1.1030 0.7449 0.9100 0.039 Uiso 1 1 calc R . .
C35 C 1.2567(3) 0.39159(19) 0.95654(19) 0.0539(6) Uani 1 1 d . . .
F35A F 1.3053(3) 0.34940(14) 0.88555(16) 0.1171(12) Uani 1 1 d . . .
F35B F 1.1620(2) 0.35527(15) 0.9896(2) 0.1025(9) Uani 1 1 d . . .
F35C F 1.3370(3) 0.36730(17) 1.0079(2) 0.1167(11) Uani 1 1 d . . .
C36 C 1.2494(3) 0.7123(2) 1.02704(17) 0.0504(6) Uani 1 1 d . . .
F36A F 1.1842(2) 0.72056(18) 1.10472(12) 0.0850(7) Uani 1 1 d . . .
F36B F 1.2300(3) 0.79656(16) 0.99504(16) 0.0995(9) Uani 1 1 d . . .
F36C F 1.3688(2) 0.68424(19) 1.03545(17) 0.0944(8) Uani 1 1 d . . .
O13 O 0.6868(3) 0.2514(2) 0.2440(2) 0.0955(9) Uani 1 1 d . . .
H13A H 0.7264 0.2242 0.2822 0.143 Uiso 1 1 d . . .
H13B H 0.6135 0.2833 0.2379 0.143 Uiso 1 1 d . . .
O14 O 0.5754(10) 0.2792(9) 0.4294(9) 0.091(4) Uani 0.25 1 d P . .
H14A H 0.4993 0.2993 0.4214 0.137 Uiso 0.25 1 d P . .
H14B H 0.6014 0.3167 0.4551 0.137 Uiso 0.25 1 d P . .
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'
Nd Nd -0.1943 3.0179 '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 Nd1 O3 77.06(4) . . ?
O1 Nd1 O2 76.35(4) . . ?
O3 Nd1 O2 82.94(4) . . ?
O1 Nd1 O11 150.21(5) . . ?
O3 Nd1 O11 83.65(6) . . ?
O2 Nd1 O11 78.94(6) . . ?
O1 Nd1 O10 149.89(7) . . ?
O3 Nd1 O10 91.44(7) . . ?
O2 Nd1 O10 130.39(6) . . ?
O11 Nd1 O10 51.46(7) . . ?
O1 Nd1 O5 122.83(5) . . ?
O3 Nd1 O5 155.37(5) . . ?
O2 Nd1 O5 87.87(6) . . ?
O11 Nd1 O5 72.15(6) . . ?
O10 Nd1 O5 77.25(7) . . ?
O1 Nd1 O4 72.61(4) . . ?
O3 Nd1 O4 146.77(5) . . ?
O2 Nd1 O4 77.07(4) . . ?
O11 Nd1 O4 117.50(6) . . ?
O10 Nd1 O4 121.72(7) . . ?
O5 Nd1 O4 50.26(5) . . ?
O1 Nd1 O7 87.85(5) . . ?
O3 Nd1 O7 122.25(5) . . ?
O2 Nd1 O7 146.70(5) . . ?
O11 Nd1 O7 121.80(6) . . ?
O10 Nd1 O7 74.79(7) . . ?
O5 Nd1 O7 76.24(6) . . ?
O4 Nd1 O7 70.23(5) . . ?
O1 Nd1 O8 74.72(5) . . ?
O3 Nd1 O8 72.58(5) . . ?
O2 Nd1 O8 145.47(5) . . ?
O11 Nd1 O8 120.77(7) . . ?
O10 Nd1 O8 75.30(7) . . ?
O5 Nd1 O8 123.85(6) . . ?
O4 Nd1 O8 111.19(5) . . ?
O7 Nd1 O8 49.68(6) . . ?
O2 P1 C8 111.25(9) . . ?
O2 P1 C15 112.46(8) . . ?
C8 P1 C15 103.58(8) . . ?
O2 P1 C6 112.82(8) . . ?
C8 P1 C6 109.99(8) . . ?
C15 P1 C6 106.24(8) . . ?
O3 P2 C22 112.21(9) . . ?
O3 P2 C29 109.81(8) . . ?
C22 P2 C29 108.71(9) . . ?
O3 P2 C7 112.65(8) . . ?
C22 P2 C7 106.19(9) . . ?
C29 P2 C7 107.03(9) . . ?
N1 O1 Nd1 130.40(10) . . ?
P1 O2 Nd1 129.16(7) . . ?
P2 O3 Nd1 136.18(8) . . ?
N2 O4 Nd1 96.84(11) . . ?
N2 O5 Nd1 96.94(11) . . ?
N3 O7 Nd1 97.03(12) . . ?
N3 O8 Nd1 95.98(13) . . ?
N4 O10 Nd1 94.67(15) . . ?
N4 O11 Nd1 95.55(15) . . ?
O1 N1 C1 118.78(14) . . ?
O1 N1 C5 119.09(15) . . ?
C1 N1 C5 122.07(15) . . ?
O6 N2 O5 122.33(19) . . ?
O6 N2 O4 121.9(2) . . ?
O5 N2 O4 115.75(16) . . ?
O9 N3 O8 121.6(2) . . ?
O9 N3 O7 121.6(2) . . ?
O8 N3 O7 116.70(18) . . ?
O12 N4 O10 121.2(3) . . ?
O12 N4 O11 121.8(3) . . ?
O10 N4 O11 117.0(2) . . ?
N1 C1 C2 118.98(16) . . ?
N1 C1 C6 117.93(14) . . ?
C2 C1 C6 123.03(17) . . ?
C1 C2 C3 120.47(19) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C4 C3 C2 119.08(18) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 120.33(18) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
N1 C5 C4 119.04(17) . . ?
N1 C5 C7 117.83(15) . . ?
C4 C5 C7 123.12(17) . . ?
C1 C6 P1 108.65(11) . . ?
C1 C6 H6A 110.0 . . ?
P1 C6 H6A 110.0 . . ?
C1 C6 H6B 110.0 . . ?
P1 C6 H6B 110.0 . . ?
H6A C6 H6B 108.3 . . ?
C5 C7 P2 111.61(13) . . ?
C5 C7 H7A 109.3 . . ?
P2 C7 H7A 109.3 . . ?
C5 C7 H7B 109.3 . . ?
P2 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
C9 C8 C13 120.23(18) . . ?
C9 C8 P1 123.70(15) . . ?
C13 C8 P1 115.89(16) . . ?
C8 C9 C10 119.6(2) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C11 C10 C9 120.5(2) . . ?
C11 C10 C14 119.4(2) . . ?
C9 C10 C14 120.1(2) . . ?
C12 C11 C10 119.5(2) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C13 120.8(2) . . ?
C11 C12 C_1 119.7(2) . . ?
C13 C12 C_1 119.4(3) . . ?
C12 C13 C8 119.4(2) . . ?
C12 C13 H13 120.3 . . ?
C8 C13 H13 120.3 . . ?
F14B C14 F14A 107.9(3) . . ?
F14B C14 F14C 105.8(3) . . ?
F14A C14 F14C 106.0(2) . . ?
F14B C14 C10 113.0(2) . . ?
F14A C14 C10 112.2(3) . . ?
F14C C14 C10 111.5(3) . . ?
F2_1 C_1 F3_1 111.1(12) . . ?
F2_1 C_1 F1_1 104.2(11) . . ?
F3_1 C_1 F1_1 100.7(9) . . ?
F2_1 C_1 C12 116.4(9) . . ?
F3_1 C_1 C12 113.4(4) . . ?
F1_1 C_1 C12 109.5(9) . . ?
C16 C15 C20 119.68(16) . . ?
C16 C15 P1 120.57(13) . . ?
C20 C15 P1 119.52(14) . . ?
C17 C16 C15 119.33(17) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C18 C17 C16 120.91(18) . . ?
C18 C17 C21 117.58(19) . . ?
C16 C17 C21 121.50(19) . . ?
C19 C18 C17 119.28(19) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C20 C19 C18 120.78(19) . . ?
C20 C19 C_3 119.6(2) . . ?
C18 C19 C_3 119.6(2) . . ?
C19 C20 C15 120.01(18) . . ?
C19 C20 H20 120.0 . . ?
C15 C20 H20 120.0 . . ?
F21B C21 F21C 108.3(3) . . ?
F21B C21 F21A 107.0(2) . . ?
F21C C21 F21A 105.1(2) . . ?
F21B C21 C17 112.7(2) . . ?
F21C C21 C17 112.2(2) . . ?
F21A C21 C17 111.2(2) . . ?
F1_3 C_3 F2_3 113.5(6) . . ?
F1_3 C_3 F3_3 104.3(5) . . ?
F2_3 C_3 F3_3 100.2(5) . . ?
F1_3 C_3 C19 115.8(3) . . ?
F2_3 C_3 C19 113.3(4) . . ?
F3_3 C_3 C19 108.0(3) . . ?
C23 C22 C27 120.27(19) . . ?
C23 C22 P2 117.85(15) . . ?
C27 C22 P2 121.84(17) . . ?
C24 C23 C22 119.7(2) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C25 C24 C23 120.4(2) . . ?
C25 C24 C28 121.2(2) . . ?
C23 C24 C28 118.4(2) . . ?
C26 C25 C24 119.6(2) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C27 121.0(2) . . ?
C25 C26 C_5 120.4(3) . . ?
C27 C26 C_5 118.7(3) . . ?
C26 C27 C22 119.1(2) . . ?
C26 C27 H27 120.5 . . ?
C22 C27 H27 120.5 . . ?
F28B C28 F28A 107.3(4) . . ?
F28B C28 F28C 107.5(3) . . ?
F28A C28 F28C 103.6(3) . . ?
F28B C28 C24 113.6(2) . . ?
F28A C28 C24 111.5(3) . . ?
F28C C28 C24 112.7(3) . . ?
F1_5 C_5 F3_5 107.1(9) . . ?
F1_5 C_5 F2_5 108.5(8) . . ?
F3_5 C_5 F2_5 99.7(7) . . ?
F1_5 C_5 C26 117.3(5) . . ?
F3_5 C_5 C26 109.5(5) . . ?
F2_5 C_5 C26 113.1(4) . . ?
C30 C29 C34 119.81(17) . . ?
C30 C29 P2 117.00(14) . . ?
C34 C29 P2 123.18(15) . . ?
C29 C30 C31 119.64(19) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C32 C31 C30 120.8(2) . . ?
C32 C31 C35 120.8(2) . . ?
C30 C31 C35 118.3(2) . . ?
C33 C32 C31 119.19(19) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C32 C33 C34 120.86(19) . . ?
C32 C33 C36 118.9(2) . . ?
C34 C33 C36 120.2(2) . . ?
C33 C34 C29 119.64(19) . . ?
C33 C34 H34 120.2 . . ?
C29 C34 H34 120.2 . . ?
F35C C35 F35A 109.1(3) . . ?
F35C C35 F35B 104.0(3) . . ?
F35A C35 F35B 105.4(3) . . ?
F35C C35 C31 114.1(3) . . ?
F35A C35 C31 111.8(2) . . ?
F35B C35 C31 111.9(2) . . ?
F36C C36 F36B 108.3(3) . . ?
F36C C36 F36A 105.3(2) . . ?
F36B C36 F36A 106.0(3) . . ?
F36C C36 C33 112.9(2) . . ?
F36B C36 C33 112.6(2) . . ?
F36A C36 C33 111.3(2) . . ?
H13A O13 H13B 140.1 . . ?
H14A O14 H14B 113.9 . . ?
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
Nd1 O1 2.3741(12) . ?
Nd1 O3 2.3956(13) . ?
Nd1 O2 2.4567(13) . ?
Nd1 O11 2.4732(17) . ?
Nd1 O10 2.4998(18) . ?
Nd1 O5 2.5348(16) . ?
Nd1 O4 2.5357(14) . ?
Nd1 O7 2.5370(16) . ?
Nd1 O8 2.5604(17) . ?
P1 O2 1.5018(13) . ?
P1 C8 1.8018(18) . ?
P1 C15 1.8019(17) . ?
P1 C6 1.8136(17) . ?
P2 O3 1.5039(14) . ?
P2 C22 1.7898(19) . ?
P2 C29 1.7974(18) . ?
P2 C7 1.818(2) . ?
O1 N1 1.3300(18) . ?
O4 N2 1.272(2) . ?
O5 N2 1.270(2) . ?
O6 N2 1.208(2) . ?
O7 N3 1.259(3) . ?
O8 N3 1.257(3) . ?
O9 N3 1.220(3) . ?
O10 N4 1.259(4) . ?
O11 N4 1.273(3) . ?
O12 N4 1.202(3) . ?
N1 C1 1.357(2) . ?
N1 C5 1.361(2) . ?
C1 C2 1.383(2) . ?
C1 C6 1.497(2) . ?
C2 C3 1.384(3) . ?
C2 H2 0.9400 . ?
C3 C4 1.377(3) . ?
C3 H3 0.9400 . ?
C4 C5 1.387(3) . ?
C4 H4 0.9400 . ?
C5 C7 1.495(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C8 C9 1.388(3) . ?
C8 C13 1.393(3) . ?
C9 C10 1.390(3) . ?
C9 H9 0.9400 . ?
C10 C11 1.389(4) . ?
C10 C14 1.503(4) . ?
C11 C12 1.381(4) . ?
C11 H11 0.9400 . ?
C12 C13 1.391(3) . ?
C12 C_1 1.500(4) . ?
C13 H13 0.9400 . ?
C14 F14B 1.318(4) . ?
C14 F14A 1.328(3) . ?
C14 F14C 1.338(4) . ?
C_1 F2_1 1.272(13) . ?
C_1 F3_1 1.352(9) . ?
C_1 F1_1 1.370(14) . ?
C15 C16 1.392(2) . ?
C15 C20 1.396(3) . ?
C16 C17 1.392(3) . ?
C16 H16 0.9400 . ?
C17 C18 1.384(3) . ?
C17 C21 1.502(3) . ?
C18 C19 1.382(3) . ?
C18 H18 0.9400 . ?
C19 C20 1.379(3) . ?
C19 C_3 1.507(3) . ?
C20 H20 0.9400 . ?
C21 F21B 1.314(3) . ?
C21 F21C 1.329(3) . ?
C21 F21A 1.336(3) . ?
C_3 F1_3 1.233(5) . ?
C_3 F2_3 1.272(6) . ?
C_3 F3_3 1.402(5) . ?
C22 C23 1.388(3) . ?
C22 C27 1.392(3) . ?
C23 C24 1.387(3) . ?
C23 H23 0.9400 . ?
C24 C25 1.382(4) . ?
C24 C28 1.497(4) . ?
C25 C26 1.380(4) . ?
C25 H25 0.9400 . ?
C26 C27 1.386(3) . ?
C26 C_5 1.498(4) . ?
C27 H27 0.9400 . ?
C28 F28B 1.282(4) . ?
C28 F28A 1.309(4) . ?
C28 F28C 1.312(4) . ?
C_5 F1_5 1.202(7) . ?
C_5 F3_5 1.310(9) . ?
C_5 F2_5 1.328(8) . ?
C29 C30 1.386(3) . ?
C29 C34 1.393(3) . ?
C30 C31 1.388(3) . ?
C30 H30 0.9400 . ?
C31 C32 1.382(3) . ?
C31 C35 1.497(3) . ?
C32 C33 1.380(3) . ?
C32 H32 0.9400 . ?
C33 C34 1.385(3) . ?
C33 C36 1.501(3) . ?
C34 H34 0.9400 . ?
C35 F35C 1.297(4) . ?
C35 F35A 1.301(4) . ?
C35 F35B 1.321(4) . ?
C36 F36C 1.310(3) . ?
C36 F36B 1.323(4) . ?
C36 F36A 1.328(3) . ?
O13 H13A 0.8501 . ?
O13 H13B 0.8498 . ?
O14 H14A 0.8499 . ?
O14 H14B 0.8504 . ?
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
O13 H13B O10 0.85 2.31 3.161(4) 179.5 2_666
O13 H13A F14C 0.85 2.27 3.120(4) 179.3 .
C3 H3 O5 0.94 2.45 3.240(2) 141.6 1_655
C6 H6A O7 0.98 2.47 3.155(2) 126.4 2_766
C6 H6A O9 0.98 2.42 3.393(3) 170.9 2_766
C6 H6B O4 0.98 2.42 3.145(2) 130.3 .
C6 H6B O1 0.98 2.60 3.447(2) 144.8 2_766
C7 H7B O13 0.98 2.43 3.351(3) 156.6 2_766
C13 H13 F3_1 0.94 2.40 2.732(7) 100.3 .
C20 H20 O9 0.94 2.58 3.501(3) 164.8 2_766
C27 H27 F2_5 0.94 2.38 2.701(6) 99.9 .
C32 H32 O11 0.94 2.43 3.266(3) 148.2 2_767
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
O3 Nd1 O1 N1 47.23(13) . . . . ?
O2 Nd1 O1 N1 -38.53(13) . . . . ?
O11 Nd1 O1 N1 -3.7(2) . . . . ?
O10 Nd1 O1 N1 117.07(17) . . . . ?
O5 Nd1 O1 N1 -116.87(14) . . . . ?
O4 Nd1 O1 N1 -119.01(14) . . . . ?
O7 Nd1 O1 N1 171.04(14) . . . . ?
O8 Nd1 O1 N1 122.41(14) . . . . ?
C8 P1 O2 Nd1 -78.90(11) . . . . ?
C15 P1 O2 Nd1 165.42(9) . . . . ?
C6 P1 O2 Nd1 45.27(12) . . . . ?
O1 Nd1 O2 P1 -54.17(9) . . . . ?
O3 Nd1 O2 P1 -132.52(10) . . . . ?
O11 Nd1 O2 P1 142.61(11) . . . . ?
O10 Nd1 O2 P1 141.62(11) . . . . ?
O5 Nd1 O2 P1 70.38(10) . . . . ?
O4 Nd1 O2 P1 20.76(9) . . . . ?
O7 Nd1 O2 P1 9.73(16) . . . . ?
O8 Nd1 O2 P1 -87.94(13) . . . . ?
C22 P2 O3 Nd1 83.50(13) . . . . ?
C29 P2 O3 Nd1 -155.48(11) . . . . ?
C7 P2 O3 Nd1 -36.29(14) . . . . ?
O1 Nd1 O3 P2 43.19(11) . . . . ?
O2 Nd1 O3 P2 120.75(12) . . . . ?
O11 Nd1 O3 P2 -159.66(13) . . . . ?
O10 Nd1 O3 P2 -108.70(12) . . . . ?
O5 Nd1 O3 P2 -170.34(12) . . . . ?
O4 Nd1 O3 P2 67.66(15) . . . . ?
O7 Nd1 O3 P2 -35.83(14) . . . . ?
O8 Nd1 O3 P2 -34.60(11) . . . . ?
O1 Nd1 O4 N2 -179.64(12) . . . . ?
O3 Nd1 O4 N2 155.33(11) . . . . ?
O2 Nd1 O4 N2 100.83(12) . . . . ?
O11 Nd1 O4 N2 30.80(13) . . . . ?
O10 Nd1 O4 N2 -28.94(14) . . . . ?
O5 Nd1 O4 N2 2.70(12) . . . . ?
O7 Nd1 O4 N2 -85.58(12) . . . . ?
O8 Nd1 O4 N2 -114.33(12) . . . . ?
O1 Nd1 O5 N2 -5.36(16) . . . . ?
O3 Nd1 O5 N2 -145.52(13) . . . . ?
O2 Nd1 O5 N2 -77.61(14) . . . . ?
O11 Nd1 O5 N2 -156.67(15) . . . . ?
O10 Nd1 O5 N2 150.07(15) . . . . ?
O4 Nd1 O5 N2 -2.70(12) . . . . ?
O7 Nd1 O5 N2 72.87(14) . . . . ?
O8 Nd1 O5 N2 87.78(15) . . . . ?
O1 Nd1 O7 N3 -67.19(13) . . . . ?
O3 Nd1 O7 N3 6.04(15) . . . . ?
O2 Nd1 O7 N3 -128.04(12) . . . . ?
O11 Nd1 O7 N3 109.77(14) . . . . ?
O10 Nd1 O7 N3 87.94(14) . . . . ?
O5 Nd1 O7 N3 168.22(14) . . . . ?
O4 Nd1 O7 N3 -139.47(14) . . . . ?
O8 Nd1 O7 N3 4.50(12) . . . . ?
O1 Nd1 O8 N3 95.92(14) . . . . ?
O3 Nd1 O8 N3 176.86(14) . . . . ?
O2 Nd1 O8 N3 129.97(12) . . . . ?
O11 Nd1 O8 N3 -111.91(14) . . . . ?
O10 Nd1 O8 N3 -86.85(14) . . . . ?
O5 Nd1 O8 N3 -23.64(16) . . . . ?
O4 Nd1 O8 N3 31.92(15) . . . . ?
O7 Nd1 O8 N3 -4.50(12) . . . . ?
O1 Nd1 O10 N4 -153.58(16) . . . . ?
O3 Nd1 O10 N4 -87.34(19) . . . . ?
O2 Nd1 O10 N4 -5.4(2) . . . . ?
O11 Nd1 O10 N4 -6.64(17) . . . . ?
O5 Nd1 O10 N4 70.57(19) . . . . ?
O4 Nd1 O10 N4 95.00(19) . . . . ?
O7 Nd1 O10 N4 149.5(2) . . . . ?
O8 Nd1 O10 N4 -158.9(2) . . . . ?
O1 Nd1 O11 N4 153.15(16) . . . . ?
O3 Nd1 O11 N4 103.53(18) . . . . ?
O2 Nd1 O11 N4 -172.46(18) . . . . ?
O10 Nd1 O11 N4 6.58(17) . . . . ?
O5 Nd1 O11 N4 -81.13(18) . . . . ?
O4 Nd1 O11 N4 -103.49(18) . . . . ?
O7 Nd1 O11 N4 -20.7(2) . . . . ?
O8 Nd1 O11 N4 38.17(19) . . . . ?
Nd1 O1 N1 C1 90.52(17) . . . . ?
Nd1 O1 N1 C5 -92.13(17) . . . . ?
Nd1 O5 N2 O6 -176.9(2) . . . . ?
Nd1 O5 N2 O4 4.6(2) . . . . ?
Nd1 O4 N2 O6 176.9(2) . . . . ?
Nd1 O4 N2 O5 -4.6(2) . . . . ?
Nd1 O8 N3 O9 -169.4(2) . . . . ?
Nd1 O8 N3 O7 7.8(2) . . . . ?
Nd1 O7 N3 O9 169.3(2) . . . . ?
Nd1 O7 N3 O8 -7.8(2) . . . . ?
Nd1 O10 N4 O12 -167.8(4) . . . . ?
Nd1 O10 N4 O11 11.4(3) . . . . ?
Nd1 O11 N4 O12 167.6(4) . . . . ?
Nd1 O11 N4 O10 -11.5(3) . . . . ?
O1 N1 C1 C2 175.53(16) . . . . ?
C5 N1 C1 C2 -1.7(2) . . . . ?
O1 N1 C1 C6 -7.2(2) . . . . ?
C5 N1 C1 C6 175.56(15) . . . . ?
N1 C1 C2 C3 1.0(3) . . . . ?
C6 C1 C2 C3 -176.18(19) . . . . ?
C1 C2 C3 C4 0.5(3) . . . . ?
C2 C3 C4 C5 -1.3(3) . . . . ?
O1 N1 C5 C4 -176.29(16) . . . . ?
C1 N1 C5 C4 1.0(3) . . . . ?
O1 N1 C5 C7 4.8(2) . . . . ?
C1 N1 C5 C7 -177.89(15) . . . . ?
C3 C4 C5 N1 0.6(3) . . . . ?
C3 C4 C5 C7 179.4(2) . . . . ?
N1 C1 C6 P1 -81.84(17) . . . . ?
C2 C1 C6 P1 95.34(18) . . . . ?
O2 P1 C6 C1 51.67(14) . . . . ?
C8 P1 C6 C1 176.53(12) . . . . ?
C15 P1 C6 C1 -71.99(13) . . . . ?
N1 C5 C7 P2 80.82(18) . . . . ?
C4 C5 C7 P2 -98.0(2) . . . . ?
O3 P2 C7 C5 -54.11(15) . . . . ?
C22 P2 C7 C5 -177.32(13) . . . . ?
C29 P2 C7 C5 66.69(15) . . . . ?
O2 P1 C8 C9 158.20(16) . . . . ?
C15 P1 C8 C9 -80.76(18) . . . . ?
C6 P1 C8 C9 32.44(19) . . . . ?
O2 P1 C8 C13 -26.63(17) . . . . ?
C15 P1 C8 C13 94.42(16) . . . . ?
C6 P1 C8 C13 -152.38(15) . . . . ?
C13 C8 C9 C10 -0.3(3) . . . . ?
P1 C8 C9 C10 174.68(17) . . . . ?
C8 C9 C10 C11 0.4(3) . . . . ?
C8 C9 C10 C14 179.7(2) . . . . ?
C9 C10 C11 C12 -0.1(4) . . . . ?
C14 C10 C11 C12 -179.4(2) . . . . ?
C10 C11 C12 C13 -0.3(4) . . . . ?
C10 C11 C12 C_1 -179.3(3) . . . . ?
C11 C12 C13 C8 0.5(3) . . . . ?
C_1 C12 C13 C8 179.4(2) . . . . ?
C9 C8 C13 C12 -0.1(3) . . . . ?
P1 C8 C13 C12 -175.49(17) . . . . ?
C11 C10 C14 F14B -170.2(3) . . . . ?
C9 C10 C14 F14B 10.5(4) . . . . ?
C11 C10 C14 F14A -48.0(4) . . . . ?
C9 C10 C14 F14A 132.7(3) . . . . ?
C11 C10 C14 F14C 70.8(3) . . . . ?
C9 C10 C14 F14C -108.6(3) . . . . ?
C11 C12 C_1 F2_1 -62.1(12) . . . . ?
C13 C12 C_1 F2_1 119.0(12) . . . . ?
C11 C12 C_1 F3_1 167.2(6) . . . . ?
C13 C12 C_1 F3_1 -11.7(7) . . . . ?
C11 C12 C_1 F1_1 55.7(8) . . . . ?
C13 C12 C_1 F1_1 -123.3(8) . . . . ?
O2 P1 C15 C16 11.90(18) . . . . ?
C8 P1 C15 C16 -108.32(16) . . . . ?
C6 P1 C15 C16 135.78(15) . . . . ?
O2 P1 C15 C20 -173.61(15) . . . . ?
C8 P1 C15 C20 66.17(17) . . . . ?
C6 P1 C15 C20 -49.72(17) . . . . ?
C20 C15 C16 C17 -0.2(3) . . . . ?
P1 C15 C16 C17 174.30(16) . . . . ?
C15 C16 C17 C18 0.7(3) . . . . ?
C15 C16 C17 C21 -178.8(2) . . . . ?
C16 C17 C18 C19 -0.5(3) . . . . ?
C21 C17 C18 C19 179.1(2) . . . . ?
C17 C18 C19 C20 -0.3(4) . . . . ?
C17 C18 C19 C_3 -179.4(2) . . . . ?
C18 C19 C20 C15 0.9(3) . . . . ?
C_3 C19 C20 C15 179.9(2) . . . . ?
C16 C15 C20 C19 -0.6(3) . . . . ?
P1 C15 C20 C19 -175.15(17) . . . . ?
C18 C17 C21 F21B -165.4(2) . . . . ?
C16 C17 C21 F21B 14.2(4) . . . . ?
C18 C17 C21 F21C -42.9(3) . . . . ?
C16 C17 C21 F21C 136.6(2) . . . . ?
C18 C17 C21 F21A 74.4(3) . . . . ?
C16 C17 C21 F21A -106.0(3) . . . . ?
C20 C19 C_3 F1_3 115.7(7) . . . . ?
C18 C19 C_3 F1_3 -65.3(8) . . . . ?
C20 C19 C_3 F2_3 -17.9(7) . . . . ?
C18 C19 C_3 F2_3 161.2(6) . . . . ?
C20 C19 C_3 F3_3 -127.9(4) . . . . ?
C18 C19 C_3 F3_3 51.2(5) . . . . ?
O3 P2 C22 C23 9.68(18) . . . . ?
C29 P2 C22 C23 -111.97(16) . . . . ?
C7 P2 C22 C23 133.17(16) . . . . ?
O3 P2 C22 C27 -167.89(16) . . . . ?
C29 P2 C22 C27 70.46(19) . . . . ?
C7 P2 C22 C27 -44.40(19) . . . . ?
C27 C22 C23 C24 -0.6(3) . . . . ?
P2 C22 C23 C24 -178.16(16) . . . . ?
C22 C23 C24 C25 -0.9(3) . . . . ?
C22 C23 C24 C28 178.1(2) . . . . ?
C23 C24 C25 C26 1.3(4) . . . . ?
C28 C24 C25 C26 -177.7(3) . . . . ?
C24 C25 C26 C27 -0.3(4) . . . . ?
C24 C25 C26 C_5 179.2(3) . . . . ?
C25 C26 C27 C22 -1.2(4) . . . . ?
C_5 C26 C27 C22 179.3(3) . . . . ?
C23 C22 C27 C26 1.6(3) . . . . ?
P2 C22 C27 C26 179.11(17) . . . . ?
C25 C24 C28 F28B -128.9(3) . . . . ?
C23 C24 C28 F28B 52.1(4) . . . . ?
C25 C24 C28 F28A 109.6(3) . . . . ?
C23 C24 C28 F28A -69.4(4) . . . . ?
C25 C24 C28 F28C -6.3(4) . . . . ?
C23 C24 C28 F28C 174.6(3) . . . . ?
C25 C26 C_5 F1_5 38.9(15) . . . . ?
C27 C26 C_5 F1_5 -141.6(14) . . . . ?
C25 C26 C_5 F3_5 -83.4(9) . . . . ?
C27 C26 C_5 F3_5 96.1(9) . . . . ?
C25 C26 C_5 F2_5 166.4(9) . . . . ?
C27 C26 C_5 F2_5 -14.1(10) . . . . ?
O3 P2 C29 C30 33.52(18) . . . . ?
C22 P2 C29 C30 156.63(16) . . . . ?
C7 P2 C29 C30 -89.07(17) . . . . ?
O3 P2 C29 C34 -147.17(16) . . . . ?
C22 P2 C29 C34 -24.06(19) . . . . ?
C7 P2 C29 C34 90.24(18) . . . . ?
C34 C29 C30 C31 -0.7(3) . . . . ?
P2 C29 C30 C31 178.65(16) . . . . ?
C29 C30 C31 C32 1.0(3) . . . . ?
C29 C30 C31 C35 -179.1(2) . . . . ?
C30 C31 C32 C33 -0.4(3) . . . . ?
C35 C31 C32 C33 179.7(2) . . . . ?
C31 C32 C33 C34 -0.5(3) . . . . ?
C31 C32 C33 C36 178.9(2) . . . . ?
C32 C33 C34 C29 0.8(3) . . . . ?
C36 C33 C34 C29 -178.6(2) . . . . ?
C30 C29 C34 C33 -0.2(3) . . . . ?
P2 C29 C34 C33 -179.53(15) . . . . ?
C32 C31 C35 F35C -3.7(4) . . . . ?
C30 C31 C35 F35C 176.5(3) . . . . ?
C32 C31 C35 F35A -128.0(3) . . . . ?
C30 C31 C35 F35A 52.1(4) . . . . ?
C32 C31 C35 F35B 114.1(3) . . . . ?
C30 C31 C35 F35B -65.8(3) . . . . ?
C32 C33 C36 F36C 41.3(3) . . . . ?
C34 C33 C36 F36C -139.3(3) . . . . ?
C32 C33 C36 F36B 164.3(3) . . . . ?
C34 C33 C36 F36B -16.3(3) . . . . ?
C32 C33 C36 F36A -76.9(3) . . . . ?
C34 C33 C36 F36A 102.6(3) . . . . ?
