#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:59:02 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180021 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/15/7031505.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_7031505
loop_
_publ_author_name
'Naumov, Roman N.'
'Musina, Elvira I.'
'Kanunnikov, Kirill B.'
'Fesenko, Tatiana I.'
'Krivolapov, Dmitry B.'
'Litvinov, Igor A.'
'Lönnecke, Peter'
'Hey-Hawkins, Evamarie'
'Karasik, Andrey A.'
'Sinyashin, Oleg G.'
_publ_section_title
;
 Alternating stereoselective self-assembly of SSSS/RRRR or RSSR isomers of
 tetrakisphosphines in the row of 14-, 16-, 18- and 20-membered
 macrocycles.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12784
_journal_page_last               12789
_journal_paper_doi               10.1039/c4dt01619j
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C68 H96 N4 O2 P4'
_chemical_formula_weight         1125.37
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2007-12-07T23:32:23-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 105.974(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   32.6565(13)
_cell_length_b                   12.9533(4)
_cell_length_c                   16.2958(5)
_cell_measurement_reflns_used    5409
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      28.7279
_cell_measurement_theta_min      2.5562
_cell_volume                     6627.1(4)
_computing_cell_refinement
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
        (compiled May  8 2007,13:10:02)
;
_computing_data_collection
;
        CrysAlis CCD, Oxford Diffraction Ltd.,
        Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
        (compiled May  8 2007,13:10:02)
;
_computing_data_reduction
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
        (compiled May  8 2007,13:10:02)
;
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX - Version 1.64.05 (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'ccd Xcalibur S'
_diffrn_measurement_method       'ω- amd φ-scans'
_diffrn_orient_matrix_UB_11      -0.0315041975
_diffrn_orient_matrix_UB_12      -0.0301651826
_diffrn_orient_matrix_UB_13      0.0061550662
_diffrn_orient_matrix_UB_21      -0.0244718152
_diffrn_orient_matrix_UB_22      0.001416774
_diffrn_orient_matrix_UB_23      -0.0211876639
_diffrn_orient_matrix_UB_31      0.020066569
_diffrn_orient_matrix_UB_32      -0.0456251437
_diffrn_orient_matrix_UB_33      -0.0047308518
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_av_unetI/netI     0.0832
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30265
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         2.6
_exptl_absorpt_coefficient_mu    0.158
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.97401
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
        (compiled May  8 2007,13:10:02)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.04
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         4752
_refine_ls_number_restraints     225
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.1134
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0729P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1394
_reflns_number_gt                2605
_reflns_number_total             4752
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01619j1.cif
_cod_data_source_block           x0349fin
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7031505--7031506.cif.
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7031505
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.36126(3) 0.13654(9) 0.25204(6) 0.0604(4) Uani 1 1 d D . .
P2 P 0.42572(3) 0.23525(7) 0.05195(5) 0.0473(3) Uani 1 1 d D . .
N1 N 0.38048(8) 0.0906(2) 0.10669(16) 0.0436(8) Uani 1 1 d . . .
C1 C 0.35115(11) 0.1593(3) 0.1354(2) 0.0588(11) Uani 1 1 d . A .
H1A H 0.3212 0.1428 0.1051 0.071 Uiso 1 1 calc R . .
H1B H 0.3567 0.2323 0.1242 0.071 Uiso 1 1 calc R . .
C2 C 0.38776(10) 0.1267(3) 0.02669(19) 0.0424(9) Uani 1 1 d . A .
H2A H 0.3606 0.1496 -0.0132 0.051 Uiso 1 1 calc R . .
H2B H 0.3996 0.0701 -0.0007 0.051 Uiso 1 1 calc R . .
C3 C 0.47587(10) 0.1630(2) 0.0845(2) 0.0439(9) Uani 1 1 d . A .
H3A H 0.473 0.1076 0.1244 0.053 Uiso 1 1 calc R . .
H3B H 0.4808 0.1296 0.0335 0.053 Uiso 1 1 calc R . .
C4 C 0.51429(12) 0.2279(3) 0.1269(2) 0.0478(10) Uani 1 1 d . . .
H4A H 0.5085 0.2667 0.1749 0.057 Uiso 1 1 calc R A .
H4B H 0.5193 0.2787 0.0853 0.057 Uiso 1 1 calc R . .
C5 C 0.55405(11) 0.1622(3) 0.1603(2) 0.0484(10) Uani 1 1 d . A .
H5A H 0.5485 0.1106 0.2008 0.058 Uiso 1 1 calc R . .
H5B H 0.5597 0.1242 0.1119 0.058 Uiso 1 1 calc R . .
C6 C 0.59342(11) 0.2238(3) 0.2047(2) 0.0581(11) Uani 1 1 d . . .
H6A H 0.5877 0.2647 0.2517 0.07 Uiso 1 1 calc R A .
H6B H 0.6005 0.2723 0.1637 0.07 Uiso 1 1 calc R . .
C7 C 0.32003(19) 0.2136(5) 0.2838(4) 0.046(2) Uani 0.629(3) 1 d PD A 1
C8 C 0.2976(3) 0.1528(6) 0.3275(5) 0.053(3) Uani 0.629(3) 1 d PD A 1
C9 C 0.26621(19) 0.1968(6) 0.3593(4) 0.060(2) Uani 0.629(3) 1 d PD A 1
H9 H 0.2518 0.1554 0.3907 0.072 Uiso 0.629(3) 1 calc PR A 1
C10 C 0.2557(2) 0.2999(7) 0.3459(4) 0.074(2) Uani 0.629(3) 1 d PD A 1
C11 C 0.2772(2) 0.3582(6) 0.3020(4) 0.071(2) Uani 0.629(3) 1 d PD A 1
H11 H 0.27 0.4291 0.2927 0.086 Uiso 0.629(3) 1 calc PR A 1
C12 C 0.3092(2) 0.3186(6) 0.2705(4) 0.054(2) Uani 0.629(3) 1 d PD A 1
C13 C 0.3075(4) 0.0393(6) 0.3457(8) 0.062(3) Uani 0.629(3) 1 d PD A 1
H13A H 0.2867 0.0094 0.3723 0.093 Uiso 0.629(3) 1 calc PR A 1
H13B H 0.3362 0.032 0.3844 0.093 Uiso 0.629(3) 1 calc PR A 1
H13C H 0.3059 0.0032 0.2921 0.093 Uiso 0.629(3) 1 calc PR A 1
C14 C 0.2208(2) 0.3470(8) 0.3808(5) 0.117(3) Uani 0.629(3) 1 d PD A 1
H14A H 0.2304 0.4141 0.4068 0.176 Uiso 0.629(3) 1 calc PR A 1
H14B H 0.215 0.3008 0.4239 0.176 Uiso 0.629(3) 1 calc PR A 1
H14C H 0.1948 0.3562 0.3341 0.176 Uiso 0.629(3) 1 calc PR A 1
C15 C 0.3298(2) 0.3914(6) 0.2215(5) 0.072(2) Uani 0.629(3) 1 d PD A 1
H15A H 0.3256 0.3655 0.1633 0.108 Uiso 0.629(3) 1 calc PR A 1
H15B H 0.3604 0.3961 0.25 0.108 Uiso 0.629(3) 1 calc PR A 1
H15C H 0.3169 0.46 0.2195 0.108 Uiso 0.629(3) 1 calc PR A 1
C7F C 0.3092(3) 0.1651(9) 0.2761(7) 0.046(2) Uani 0.371(3) 1 d PD A 2
C8F C 0.2918(5) 0.0991(11) 0.3256(10) 0.053(3) Uani 0.371(3) 1 d PD A 2
C9F C 0.2561(3) 0.1285(9) 0.3514(7) 0.060(2) Uani 0.371(3) 1 d PD A 2
H9F H 0.2443 0.0822 0.3839 0.072 Uiso 0.371(3) 1 calc PR A 2
C10F C 0.2380(4) 0.2247(9) 0.3299(7) 0.074(2) Uani 0.371(3) 1 d PD A 2
C11F C 0.2553(3) 0.2903(9) 0.2805(6) 0.071(2) Uani 0.371(3) 1 d PD A 2
H11F H 0.2427 0.3562 0.265 0.086 Uiso 0.371(3) 1 calc PR A 2
C12F C 0.2904(3) 0.2614(9) 0.2534(6) 0.054(2) Uani 0.371(3) 1 d PD A 2
C13F C 0.3086(8) -0.0057(12) 0.3525(15) 0.062(3) Uani 0.371(3) 1 d PD A 2
H13D H 0.292 -0.0371 0.3878 0.093 Uiso 0.371(3) 1 calc PR A 2
H13E H 0.3385 -0.0007 0.3857 0.093 Uiso 0.371(3) 1 calc PR A 2
H13F H 0.3063 -0.0485 0.3019 0.093 Uiso 0.371(3) 1 calc PR A 2
C14F C 0.1984(4) 0.2579(14) 0.3577(9) 0.117(3) Uani 0.371(3) 1 d PD A 2
H14D H 0.1951 0.2123 0.4034 0.176 Uiso 0.371(3) 1 calc PR A 2
H14E H 0.1731 0.2531 0.3089 0.176 Uiso 0.371(3) 1 calc PR A 2
H14F H 0.202 0.3292 0.3785 0.176 Uiso 0.371(3) 1 calc PR A 2
C15F C 0.3062(4) 0.3412(10) 0.2021(9) 0.072(2) Uani 0.371(3) 1 d PD A 2
H15D H 0.2957 0.3246 0.1412 0.108 Uiso 0.371(3) 1 calc PR A 2
H15E H 0.3374 0.3415 0.219 0.108 Uiso 0.371(3) 1 calc PR A 2
H15F H 0.2957 0.4095 0.2126 0.108 Uiso 0.371(3) 1 calc PR A 2
C16 C 0.4301(3) 0.2948(11) -0.0491(6) 0.0449(12) Uani 0.629(3) 1 d PD A 1
C17 C 0.4426(3) 0.3992(11) -0.0455(7) 0.050(3) Uani 0.629(3) 1 d PD A 1
C18 C 0.4443(3) 0.4513(10) -0.1182(8) 0.057(3) Uani 0.629(3) 1 d PD A 1
H18 H 0.4519 0.5223 -0.1146 0.068 Uiso 0.629(3) 1 calc PR A 1
C19 C 0.4352(5) 0.4020(13) -0.1962(8) 0.058(3) Uani 0.629(3) 1 d PD A 1
C20 C 0.4243(5) 0.2982(13) -0.1999(8) 0.0528(11) Uani 0.629(3) 1 d PD A 1
H20 H 0.4184 0.2633 -0.2532 0.063 Uiso 0.629(3) 1 calc PR A 1
C21 C 0.4217(6) 0.2441(11) -0.1285(9) 0.0417(10) Uani 0.629(3) 1 d PD A 1
C22 C 0.4536(3) 0.4628(9) 0.0366(7) 0.059(3) Uani 0.629(3) 1 d PD A 1
H22A H 0.4286 0.4672 0.0587 0.089 Uiso 0.629(3) 1 calc PR A 1
H22B H 0.4623 0.5324 0.0247 0.089 Uiso 0.629(3) 1 calc PR A 1
H22C H 0.4771 0.4296 0.0792 0.089 Uiso 0.629(3) 1 calc PR A 1
C23 C 0.4379(7) 0.4584(18) -0.2754(11) 0.085(4) Uani 0.629(3) 1 d PD A 1
H23A H 0.4602 0.4275 -0.2971 0.128 Uiso 0.629(3) 1 calc PR A 1
H23B H 0.4446 0.5312 -0.2617 0.128 Uiso 0.629(3) 1 calc PR A 1
H23C H 0.4105 0.4534 -0.3191 0.128 Uiso 0.629(3) 1 calc PR A 1
C24 C 0.4110(5) 0.1309(12) -0.1426(16) 0.038(3) Uani 0.629(3) 1 d PD A 1
H24A H 0.4317 0.0898 -0.1003 0.057 Uiso 0.629(3) 1 calc PR A 1
H24B H 0.412 0.1111 -0.2001 0.057 Uiso 0.629(3) 1 calc PR A 1
H24C H 0.3824 0.1182 -0.1367 0.057 Uiso 0.629(3) 1 calc PR A 1
C16F C 0.4255(6) 0.2912(18) -0.0520(10) 0.0449(12) Uani 0.371(3) 1 d PD A 2
C17F C 0.4280(7) 0.3992(19) -0.0482(12) 0.050(3) Uani 0.371(3) 1 d PD A 2
C18F C 0.4281(6) 0.4544(19) -0.1205(14) 0.057(3) Uani 0.371(3) 1 d PD A 2
H18F H 0.4303 0.5275 -0.1165 0.068 Uiso 0.371(3) 1 calc PR A 2
C19F C 0.4253(10) 0.409(2) -0.1981(14) 0.058(3) Uani 0.371(3) 1 d PD A 2
C20F C 0.4230(8) 0.302(2) -0.1996(14) 0.0528(11) Uani 0.371(3) 1 d PD A 2
H20F H 0.4214 0.2681 -0.2521 0.063 Uiso 0.371(3) 1 calc PR A 2
C21F C 0.4229(9) 0.2414(19) -0.1296(16) 0.0417(10) Uani 0.371(3) 1 d PD A 2
C22F C 0.4316(5) 0.4585(18) 0.0349(13) 0.059(3) Uani 0.371(3) 1 d PD A 2
H22D H 0.4045 0.4544 0.0495 0.089 Uiso 0.371(3) 1 calc PR A 2
H22E H 0.4384 0.5309 0.0273 0.089 Uiso 0.371(3) 1 calc PR A 2
H22F H 0.4542 0.4279 0.0809 0.089 Uiso 0.371(3) 1 calc PR A 2
C23F C 0.4257(13) 0.471(3) -0.276(2) 0.085(4) Uani 0.371(3) 1 d PD A 2
H23D H 0.3971 0.4979 -0.3028 0.128 Uiso 0.371(3) 1 calc PR A 2
H23E H 0.4344 0.4259 -0.3172 0.128 Uiso 0.371(3) 1 calc PR A 2
H23F H 0.4459 0.5279 -0.2601 0.128 Uiso 0.371(3) 1 calc PR A 2
C24F C 0.4209(11) 0.126(2) -0.140(3) 0.038(3) Uani 0.371(3) 1 d PD A 2
H24D H 0.392 0.1018 -0.1433 0.057 Uiso 0.371(3) 1 calc PR A 2
H24E H 0.4411 0.0934 -0.0908 0.057 Uiso 0.371(3) 1 calc PR A 2
H24F H 0.4282 0.1066 -0.1923 0.057 Uiso 0.371(3) 1 calc PR A 2
C25 C 0.36485(11) -0.0154(3) 0.0990(2) 0.0505(10) Uani 1 1 d . A .
H25A H 0.3399 -0.0204 0.0484 0.061 Uiso 1 1 calc R . .
H25B H 0.3552 -0.0324 0.1499 0.061 Uiso 1 1 calc R . .
C26 C 0.39717(11) -0.0932(3) 0.0907(2) 0.0363(8) Uani 1 1 d . . .
C27 C 0.38582(12) -0.1758(3) 0.0355(2) 0.0509(10) Uani 1 1 d . A .
H27 H 0.3574 -0.1816 0.0004 0.061 Uiso 1 1 calc R . .
C28 C 0.41530(15) -0.2497(3) 0.0306(2) 0.0571(11) Uani 1 1 d . . .
H28 H 0.4069 -0.3062 -0.0074 0.069 Uiso 1 1 calc R A .
C29 C 0.45706(13) -0.2430(3) 0.0804(2) 0.0508(10) Uani 1 1 d . A .
H29 H 0.4773 -0.2943 0.0769 0.061 Uiso 1 1 calc R . .
C30 C 0.46869(11) -0.1602(3) 0.13526(19) 0.0395(9) Uani 1 1 d . . .
H30 H 0.4973 -0.1536 0.1692 0.047 Uiso 1 1 calc R A .
C31 C 0.43895(11) -0.0872(2) 0.14088(19) 0.0354(8) Uani 1 1 d . A .
H31 H 0.4472 -0.0316 0.1799 0.043 Uiso 1 1 calc R . .
O1 O 0.2555(4) 0.5987(12) 0.5099(6) 0.268(9) Uani 0.741(6) 1 d PD B 3
N2 N 0.2977(2) 0.6215(7) 0.4229(4) 0.113(2) Uani 0.741(6) 1 d PD B 3
C32 C 0.3236(4) 0.5431(7) 0.4755(5) 0.188(5) Uani 0.741(6) 1 d PD B 3
H32A H 0.3457 0.5203 0.4493 0.282 Uiso 0.741(6) 1 calc PR B 3
H32B H 0.3056 0.4842 0.4807 0.282 Uiso 0.741(6) 1 calc PR B 3
H32C H 0.337 0.5716 0.5323 0.282 Uiso 0.741(6) 1 calc PR B 3
C33 C 0.3135(3) 0.6648(8) 0.3560(5) 0.158(4) Uani 0.741(6) 1 d PD B 3
H33A H 0.3375 0.6232 0.3494 0.237 Uiso 0.741(6) 1 calc PR B 3
H33B H 0.3231 0.7358 0.3709 0.237 Uiso 0.741(6) 1 calc PR B 3
H33C H 0.2908 0.6647 0.3023 0.237 Uiso 0.741(6) 1 calc PR B 3
C34 C 0.2654(3) 0.6484(9) 0.4551(6) 0.219(9) Uani 0.741(6) 1 d PD B 3
H34 H 0.2497 0.709 0.434 0.262 Uiso 0.741(6) 1 calc PR B 3
O1F O 0.2585(11) 0.523(4) 0.527(2) 0.268(9) Uani 0.259(6) 1 d PD B 4
N2F N 0.2979(6) 0.5358(16) 0.4337(11) 0.113(2) Uani 0.259(6) 1 d PD B 4
C32F C 0.3251(10) 0.4563(18) 0.4865(13) 0.188(5) Uani 0.259(6) 1 d PD B 4
H32D H 0.3509 0.4473 0.4679 0.282 Uiso 0.259(6) 1 calc PR B 4
H32E H 0.3095 0.3908 0.4803 0.282 Uiso 0.259(6) 1 calc PR B 4
H32F H 0.3328 0.4778 0.5465 0.282 Uiso 0.259(6) 1 calc PR B 4
C33F C 0.3104(8) 0.560(2) 0.3559(12) 0.158(4) Uani 0.259(6) 1 d PD B 4
H33D H 0.3387 0.5315 0.3605 0.237 Uiso 0.259(6) 1 calc PR B 4
H33E H 0.3111 0.6352 0.349 0.237 Uiso 0.259(6) 1 calc PR B 4
H33F H 0.2898 0.5299 0.3064 0.237 Uiso 0.259(6) 1 calc PR B 4
C34F C 0.2633(7) 0.559(3) 0.4617(17) 0.219(9) Uani 0.259(6) 1 d PD B 4
H34F H 0.2424 0.6051 0.4292 0.262 Uiso 0.259(6) 1 calc PR B 4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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
C6 P1 C7 97.6(2) 2_655 .
C6 P1 C1 101.05(18) 2_655 .
C7 P1 C1 105.1(2) . .
C6 P1 C7F 118.4(4) 2_655 .
C7 P1 C7F 22.0(4) . .
C1 P1 C7F 105.3(4) . .
C3 P2 C16F 104.1(6) . .
C3 P2 C2 99.64(15) . .
C16F P2 C2 105.2(8) . .
C3 P2 C16 100.8(3) . .
C16F P2 C16 4.7(10) . .
C2 P2 C16 109.2(5) . .
C25 N1 C2 111.3(3) . .
C25 N1 C1 110.7(3) . .
C2 N1 C1 111.6(3) . .
N1 C1 P1 106.3(2) . .
N1 C2 P2 108.0(2) . .
C4 C3 P2 114.3(2) . .
C3 C4 C5 111.8(3) . .
C6 C5 C4 113.8(3) . .
C5 C6 P1 110.3(3) . 2_655
C8 C7 C12 118.6(6) . .
C8 C7 P1 111.2(5) . .
C12 C7 P1 130.2(5) . .
C9 C8 C7 120.1(6) . .
C9 C8 C13 117.6(8) . .
C7 C8 C13 122.1(7) . .
C10 C9 C8 121.0(6) . .
C11 C10 C9 118.5(6) . .
C11 C10 C14 121.2(7) . .
C9 C10 C14 120.3(7) . .
C10 C11 C12 122.8(7) . .
C11 C12 C7 119.0(6) . .
C11 C12 C15 117.2(6) . .
C7 C12 C15 123.8(6) . .
C12F C7F C8F 118.7(10) . .
C12F C7F P1 118.5(8) . .
C8F C7F P1 122.2(8) . .
C9F C8F C7F 120.8(12) . .
C9F C8F C13F 115.6(15) . .
C7F C8F C13F 123.6(14) . .
C10F C9F C8F 120.3(11) . .
C9F C10F C11F 118.9(10) . .
C9F C10F C14F 120.8(11) . .
C11F C10F C14F 120.3(11) . .
C12F C11F C10F 121.4(10) . .
C11F C12F C7F 119.9(10) . .
C11F C12F C15F 115.4(10) . .
C7F C12F C15F 124.7(9) . .
C21 C16 C17 117.9(6) . .
C21 C16 P2 125.2(9) . .
C17 C16 P2 116.9(8) . .
C18 C17 C16 120.9(6) . .
C18 C17 C22 115.7(8) . .
C16 C17 C22 123.4(9) . .
C17 C18 C19 121.0(7) . .
C18 C19 C20 118.5(7) . .
C18 C19 C23 121.0(10) . .
C20 C19 C23 120.5(10) . .
C21 C20 C19 121.9(7) . .
C20 C21 C16 119.8(7) . .
C20 C21 C24 115.3(9) . .
C16 C21 C24 124.9(10) . .
C21F C16F C17F 119.2(11) . .
C21F C16F P2 129.3(15) . .
C17F C16F P2 111.5(14) . .
C18F C17F C16F 119.6(12) . .
C18F C17F C22F 118.5(15) . .
C16F C17F C22F 121.9(15) . .
C19F C18F C17F 123.2(13) . .
C18F C19F C20F 115.8(12) . .
C18F C19F C23F 122.5(17) . .
C20F C19F C23F 121.8(17) . .
C21F C20F C19F 124.3(13) . .
C20F C21F C16F 117.9(12) . .
C20F C21F C24F 118.8(16) . .
C16F C21F C24F 123.3(16) . .
N1 C25 C26 113.8(3) . .
C27 C26 C31 118.1(3) . .
C27 C26 C25 120.8(3) . .
C31 C26 C25 121.0(3) . .
C28 C27 C26 120.6(3) . .
C27 C28 C29 121.0(3) . .
C30 C29 C28 118.6(4) . .
C31 C30 C29 120.2(3) . .
C30 C31 C26 121.4(3) . .
C34 N2 C33 132.6(7) . .
C34 N2 C32 110.1(7) . .
C33 N2 C32 116.8(5) . .
O1 C34 N2 123.1(7) . .
C34F N2F C33F 133.9(18) . .
C34F N2F C32F 112.3(18) . .
C33F N2F C32F 113.0(6) . .
O1F C34F N2F 121.9(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 C6 1.841(4) 2_655
P1 C7 1.860(6) .
P1 C1 1.860(3) .
P1 C7F 1.884(10) .
P2 C3 1.833(3) .
P2 C16F 1.841(12) .
P2 C2 1.844(3) .
P2 C16 1.859(8) .
N1 C25 1.458(4) .
N1 C2 1.465(4) .
N1 C1 1.475(4) .
C3 C4 1.511(4) .
C4 C5 1.522(5) .
C5 C6 1.517(4) .
C6 P1 1.841(4) 2_655
C7 C8 1.397(8) .
C7 C12 1.407(8) .
C8 C9 1.391(8) .
C8 C13 1.516(8) .
C9 C10 1.382(8) .
C10 C11 1.361(8) .
C10 C14 1.531(8) .
C11 C12 1.385(7) .
C12 C15 1.509(9) .
C7F C12F 1.395(11) .
C7F C8F 1.399(12) .
C8F C9F 1.394(12) .
C8F C13F 1.485(14) .
C9F C10F 1.383(12) .
C10F C11F 1.392(11) .
C10F C14F 1.542(12) .
C11F C12F 1.390(11) .
C12F C15F 1.507(13) .
C16 C21 1.408(8) .
C16 C17 1.410(8) .
C17 C18 1.379(8) .
C17 C22 1.528(8) .
C18 C19 1.380(8) .
C19 C20 1.388(8) .
C19 C23 1.507(8) .
C20 C21 1.382(8) .
C21 C24 1.511(8) .
C16F C21F 1.401(12) .
C16F C17F 1.402(12) .
C17F C18F 1.378(12) .
C17F C22F 1.533(13) .
C18F C19F 1.375(12) .
C19F C20F 1.386(12) .
C19F C23F 1.509(13) .
C20F C21F 1.386(12) .
C21F C24F 1.508(13) .
C25 C26 1.492(5) .
C26 C27 1.381(5) .
C26 C31 1.386(4) .
C27 C28 1.375(5) .
C28 C29 1.384(5) .
C29 C30 1.380(4) .
C30 C31 1.377(4) .
O1 C34 1.215(5) .
N2 C34 1.346(5) .
N2 C33 1.441(5) .
N2 C32 1.443(5) .
O1F C34F 1.208(5) .
N2F C34F 1.365(5) .
N2F C33F 1.468(5) .
N2F C32F 1.472(5) .
