#------------------------------------------------------------------------------
#$Date: 2013-01-10 13:23:47 +0100 (Thu, 10 Jan 2013) $
#$Revision: 70868 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/87/7108785.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_7108785
loop_
_publ_author_name
'Philippa B. Cranwell'
'Jennifer R. Hiscock'
'Cally J. E. Haynes'
'Mark E. Light'
'Neil J. Wells'
'Philip A. Gale'
_publ_section_title
;
 Anion recognition and transport properties of sulfamide-, phosphoric
 triamide- and thiophosphoric triamide-based receptors
;
_journal_name_full               Chem.Commun.
_journal_page_first              874
_journal_volume                  49
_journal_year                    2012
_chemical_formula_sum            'C42 H53 F18 N4 O4 P'
_chemical_formula_weight         1050.85
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 92.512(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.376(5)
_cell_length_b                   24.910(13)
_cell_length_c                   10.433(5)
_cell_measurement_reflns_used    5182
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.7
_cell_volume                     2434(2)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_molecular_graphics
;
Images generated using CrystalMaker: a crystal and molecular
structures program for Mac and Windows. CrystalMaker Software Ltd,
Oxford, England (www.crystalmaker.com)
;
_computing_publication_material  'WINGX (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.929
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device       'four-circle \k diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC12 (Right)'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMesh'
_diffrn_radiation_collimation    'Confocal mirrors, HF Varimax '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0497
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12206
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.97
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    0.169
_exptl_absorpt_correction_T_max  0.9983
_exptl_absorpt_correction_T_min  0.9669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Jacobson, R. (1998). REQAB. Private communication to the
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         4092
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0750
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1345P)^2^+1.1420P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1999
_refine_ls_wR_factor_ref         0.2123
_reflns_number_gt                3549
_reflns_number_total             4092
_reflns_threshold_expression     >2\s(I)
_iucr_refine_instructions_details
;
TITL SHELX in P2(1)
CELL 0.71073 9.3758 24.9098 10.4327 90.000 92.512 90.000
ZERR 2.00 0.0050 0.0127 0.0052 0.000 0.009 0.000
LATT -1
SYMM - X, 1/2 + Y, - Z
SFAC C H N O F P
UNIT 84 106 8 8 36 2
MERG 4
SHEL 7 0.84
DFIX 0.84 H1W O1W H2W O1W
DFIX 1.4 H1W H2W
EADP C20A C20B
EADP F13A F13B F14A F14B F15A F15B
EXYZ C20A C20B
FMAP 2
PLAN 25
SIZE 0.01 0.20 0.20
ACTA 55.00
BUMP 0.02000
WGHT 0.13450 1.14200
L.S. 16
FVAR 3.64265 0.46777
O1W 4 0.016240 0.246997 0.042424 11.00000 0.03554 0.06419 =
0.03543 -0.00468 0.00556 -0.00748
H1W 2 0.070940 0.221078 0.056769 11.00000 -1.50000
H2W 2 -0.056299 0.239477 -0.004155 11.00000 -1.50000
MOLE 1
P1 6 0.359672 0.218252 0.943400 11.00000 0.03335 0.03301 =
0.03264 0.00600 0.00177 -0.00215
O1 4 0.280159 0.190602 1.041705 11.00000 0.03541 0.05462 =
0.04644 0.02470 0.00446 -0.00687
N1 3 0.248193 0.263847 0.877181 11.00000 0.02957 0.03754 =
0.04004 0.00529 0.00452 -0.00442
AFIX 43
H1 2 0.159662 0.259718 0.893190 11.00000 -1.20000
AFIX 0
N2 3 0.424863 0.177661 0.836752 11.00000 0.04495 0.02987 =
0.04399 -0.00255 -0.00509 -0.00447
AFIX 43
H2 2 0.509342 0.185080 0.813086 11.00000 -1.20000
AFIX 0
N3 3 0.507165 0.250495 0.987721 11.00000 0.03181 0.03632 =
0.03112 -0.00105 0.00233 0.00157
AFIX 43
H3 2 0.586867 0.233820 0.981414 11.00000 -1.20000
AFIX 0
C1 1 0.278443 0.307412 0.800025 11.00000 0.03524 0.03024 =
0.02803 0.00077 0.00408 -0.00429
C2 1 0.407027 0.310197 0.734897 11.00000 0.03638 0.02558 =
0.03254 0.00390 0.00242 0.00276
AFIX 43
H2A 2 0.470579 0.281518 0.738698 11.00000 -1.20000
AFIX 0
C3 1 0.438192 0.355433 0.665751 11.00000 0.03817 0.03277 =
0.03632 0.00527 0.00970 0.00491
C4 1 0.577858 0.358787 0.602425 11.00000 0.04595 0.04091 =
0.06167 0.01865 0.02356 0.01468
C5 1 0.344568 0.398018 0.654413 11.00000 0.04740 0.03472 =
0.04255 0.01248 0.01214 0.01324
AFIX 43
H5 2 0.367029 0.428543 0.608098 11.00000 -1.20000
AFIX 0
C6 1 0.216548 0.393917 0.713928 11.00000 0.04298 0.03293 =
0.04679 0.00030 0.00219 0.00175
C7 1 0.113140 0.440221 0.705770 11.00000 0.04761 0.04269 =
0.06403 0.00345 0.01816 0.01267
C8 1 0.184475 0.349881 0.787711 11.00000 0.04350 0.03635 =
0.03078 0.00490 0.00656 0.00476
AFIX 43
H8 2 0.098862 0.348853 0.829416 11.00000 -1.20000
AFIX 0
C9 1 0.359979 0.132317 0.779274 11.00000 0.06412 0.02771 =
0.04217 0.00839 -0.01547 -0.00608
C10 1 0.222523 0.116371 0.794164 11.00000 0.04275 0.04457 =
0.06130 0.00818 -0.00640 0.00372
AFIX 43
H10 2 0.164916 0.135566 0.848205 11.00000 -1.20000
AFIX 0
C11 1 0.166182 0.070276 0.727199 11.00000 0.04706 0.05638 =
0.05608 0.01613 -0.00036 -0.00643
C12 1 0.018055 0.056192 0.745993 11.00000 0.05331 0.06207 =
0.09204 0.00065 0.00106 -0.01253
C13 1 0.255672 0.041613 0.654241 11.00000 0.05790 0.05549 =
0.04479 0.00780 -0.00285 0.00543
AFIX 43
H13 2 0.221176 0.010998 0.612337 11.00000 -1.20000
AFIX 0
C14 1 0.393293 0.056152 0.640564 11.00000 0.06319 0.04402 =
0.05268 0.00425 0.00078 -0.00476
C15 1 0.483959 0.022622 0.559842 11.00000 0.08621 0.04790 =
0.04978 -0.00077 0.00455 0.00793
C16 1 0.443326 0.100819 0.699167 11.00000 0.09618 0.03412 =
0.03506 0.00289 -0.00472 -0.00290
AFIX 43
H16 2 0.536783 0.111342 0.686276 11.00000 -1.20000
AFIX 0
C17 1 0.511956 0.303135 1.034940 11.00000 0.03251 0.04379 =
0.02904 0.00183 -0.00096 0.00244
C18 1 0.628069 0.335541 1.011518 11.00000 0.02893 0.04569 =
0.03262 -0.00209 0.00633 -0.00252
AFIX 43
H18 2 0.704507 0.321862 0.967948 11.00000 -1.20000
AFIX 0
C19 1 0.630063 0.388101 1.052930 11.00000 0.03688 0.04976 =
0.04945 -0.00358 0.01319 -0.00700
C21 1 0.517506 0.410293 1.116321 11.00000 0.04598 0.03921 =
0.05376 -0.01310 0.01373 -0.00302
AFIX 43
H21 2 0.518530 0.446263 1.140225 11.00000 -1.20000
AFIX 0
C22 1 0.402823 0.377315 1.143288 11.00000 0.04400 0.04186 =
0.03365 0.00226 0.00420 -0.00105
C23 1 0.280012 0.397893 1.214616 11.00000 0.03407 0.06186 =
0.04472 -0.00770 0.00791 0.00169
C24 1 0.400247 0.324240 1.104358 11.00000 0.03200 0.04467 =
0.02877 0.00294 0.00017 -0.00192
AFIX 43
H24 2 0.323892 0.302411 1.124373 11.00000 -1.20000
AFIX 0
F1 5 0.680557 0.328522 0.659268 11.00000 0.04264 0.08928 =
0.10544 0.05206 0.03333 0.02259
F2 5 0.566883 0.345661 0.481895 11.00000 0.05478 0.19362 =
0.05925 -0.01663 0.02859 -0.00101
F3 5 0.635550 0.408022 0.605880 11.00000 0.04979 0.05849 =
0.15343 0.02765 0.03514 0.00142
F4 5 0.122450 0.468304 0.599774 11.00000 0.14952 0.11013 =
0.15857 0.09376 0.09667 0.09410
F5 5 0.128453 0.473294 0.801816 11.00000 0.07701 0.05710 =
0.16309 -0.05818 -0.02746 0.02885
F6 5 -0.021802 0.425090 0.704183 11.00000 0.04940 0.05246 =
0.09779 -0.00306 -0.00535 0.01967
F7 5 -0.073724 0.089448 0.684571 11.00000 0.05277 0.10633 =
0.28951 0.06372 -0.02545 0.00120
F8 5 -0.014646 0.008209 0.696925 11.00000 0.09161 0.09792 =
0.19642 -0.04246 0.03425 -0.04853
F9 5 -0.019725 0.056383 0.864082 11.00000 0.08957 0.24749 =
0.11074 -0.05290 0.03383 -0.08077
F10 5 0.438718 0.019154 0.437237 11.00000 0.12275 0.08432 =
0.05185 0.00835 0.00551 0.02037
F11 5 0.491035 -0.028050 0.600527 11.00000 0.11943 0.05232 =
0.06532 0.01611 0.00922 0.00390
F12 5 0.620358 0.039830 0.554555 11.00000 0.07810 0.07529 =
0.13874 -0.04512 0.04177 -0.01340
PART 1
SAME C20B F14B F15B F13B
C20B 1 0.754927 0.422602 1.026426 21.00000 0.05540 0.04435 =
0.08719 -0.03172 0.02976 -0.01663
F13B 5 0.861114 0.395887 0.969731 21.00000 0.06343 0.07384 =
0.09971 -0.02086 0.02344 -0.03116
F14B 5 0.736914 0.466779 0.967297 21.00000 0.06343 0.07384 =
0.09971 -0.02086 0.02344 -0.03116
F15B 5 0.824461 0.437437 1.143038 21.00000 0.06343 0.07384 =
0.09971 -0.02086 0.02344 -0.03116
PART 2
SAME C20B > F15B
C20A 1 0.754927 0.422602 1.026426 -21.00000 0.05540 0.04435 =
0.08719 -0.03172 0.02976 -0.01663
F13A 5 0.753923 0.471497 1.074572 -21.00000 0.06343 0.07384 =
0.09971 -0.02086 0.02344 -0.03116
F14A 5 0.730173 0.442012 0.898312 -21.00000 0.06343 0.07384 =
0.09971 -0.02086 0.02344 -0.03116
F15A 5 0.875648 0.397835 1.015562 -21.00000 0.06343 0.07384 =
0.09971 -0.02086 0.02344 -0.03116
PART 0
F16 5 0.286008 0.382490 1.337903 11.00000 0.06984 0.06561 =
0.05406 0.00190 0.02794 0.00601
F17 5 0.272597 0.450629 1.215448 11.00000 0.08465 0.05304 =
0.10220 0.01311 0.05382 0.02458
F18 5 0.155681 0.378051 1.167284 11.00000 0.04899 0.14000 =
0.08943 -0.05076 0.01187 0.00583
MOLE 2
O2 4 0.772135 0.220257 0.903505 11.00000 0.03908 0.04982 =
0.02971 0.00083 0.00218 0.00251
O3 4 0.663599 0.203452 0.713529 11.00000 0.03860 0.05064 =
0.03224 -0.00493 -0.00318 0.00206
C25 1 0.772059 0.214717 0.782463 11.00000 0.03509 0.03695 =
0.03488 -0.00541 -0.00120 0.00495
C26 1 0.910286 0.223587 0.718586 11.00000 0.04296 0.06112 =
0.03829 0.00218 0.00618 0.00768
AFIX 137
H26A 2 0.910598 0.203143 0.640594 11.00000 -1.50000
H26B 2 0.988178 0.212267 0.775003 11.00000 -1.50000
H26C 2 0.920583 0.261030 0.699262 11.00000 -1.50000
AFIX 0
MOLE 3
N4 3 0.702886 0.171071 0.298113 11.00000 0.03489 0.03842 =
0.02660 0.00536 0.00449 -0.00101
C27 1 0.828046 0.138320 0.354050 11.00000 0.02993 0.04408 =
0.03416 0.00462 0.00035 0.00186
AFIX 23
H27A 2 0.868819 0.157216 0.428244 11.00000 -1.20000
H27B 2 0.791754 0.104275 0.383851 11.00000 -1.20000
AFIX 0
C28 1 0.944364 0.127274 0.264526 11.00000 0.03965 0.04945 =
0.04375 0.00905 0.00653 -0.00104
AFIX 23
H28A 2 0.981969 0.161003 0.234084 11.00000 -1.20000
H28B 2 0.905640 0.107515 0.190819 11.00000 -1.20000
AFIX 0
C29 1 1.064819 0.094960 0.329933 11.00000 0.04343 0.03876 =
0.05702 0.00758 0.00095 -0.00405
AFIX 23
H29A 2 1.025369 0.062936 0.367666 11.00000 -1.20000
H29B 2 1.109090 0.116199 0.398708 11.00000 -1.20000
AFIX 0
C30 1 1.179392 0.078488 0.236032 11.00000 0.03614 0.06255 =
0.08496 0.02040 0.01706 0.01403
AFIX 137
H30A 2 1.134814 0.060196 0.163864 11.00000 -1.50000
H30B 2 1.247359 0.055043 0.278832 11.00000 -1.50000
H30C 2 1.227386 0.109964 0.206896 11.00000 -1.50000
AFIX 0
C31 1 0.752567 0.226899 0.259599 11.00000 0.04425 0.03075 =
0.03360 0.00317 0.00318 0.00180
AFIX 23
H31A 2 0.818335 0.222838 0.191027 11.00000 -1.20000
H31B 2 0.670287 0.246501 0.224785 11.00000 -1.20000
AFIX 0
C32 1 0.824475 0.260790 0.363708 11.00000 0.02602 0.04359 =
0.04018 -0.00084 0.00138 -0.00024
AFIX 23
H32A 2 0.914874 0.244594 0.390969 11.00000 -1.20000
H32B 2 0.764778 0.262266 0.437248 11.00000 -1.20000
AFIX 0
C33 1 0.850028 0.317295 0.314878 11.00000 0.05036 0.04895 =
0.04025 -0.00984 0.01688 -0.00730
AFIX 23
H33A 2 0.903394 0.315311 0.237441 11.00000 -1.20000
H33B 2 0.758781 0.334008 0.292828 11.00000 -1.20000
AFIX 0
C34 1 0.930301 0.351576 0.411415 11.00000 0.03708 0.05476 =
0.05617 -0.00972 0.01242 -0.00833
AFIX 137
H34A 2 0.878949 0.353103 0.488944 11.00000 -1.50000
H34B 2 0.940243 0.387158 0.377605 11.00000 -1.50000
H34C 2 1.023159 0.336437 0.429569 11.00000 -1.50000
AFIX 0
C35 1 0.594066 0.174108 0.400802 11.00000 0.03295 0.04606 =
0.02870 0.00221 0.00605 0.00415
AFIX 23
H35A 2 0.641085 0.187556 0.479019 11.00000 -1.20000
H35B 2 0.560886 0.138054 0.418109 11.00000 -1.20000
AFIX 0
C36 1 0.465145 0.209281 0.368163 11.00000 0.03731 0.04618 =
0.03129 0.00165 0.00343 0.00444
AFIX 23
H36A 2 0.420005 0.197850 0.287282 11.00000 -1.20000
H36B 2 0.495205 0.246302 0.359203 11.00000 -1.20000
AFIX 0
C37 1 0.358256 0.204957 0.475235 11.00000 0.03413 0.05442 =
0.03375 -0.00251 0.00348 -0.00153
AFIX 23
H37A 2 0.325141 0.168172 0.480757 11.00000 -1.20000
H37B 2 0.405914 0.214176 0.556669 11.00000 -1.20000
AFIX 0
C38 1 0.231047 0.241806 0.451226 11.00000 0.03445 0.07269 =
0.04421 0.00586 0.00612 0.00829
AFIX 137
H38A 2 0.263511 0.278238 0.445348 11.00000 -1.50000
H38B 2 0.167781 0.238669 0.520740 11.00000 -1.50000
H38C 2 0.181352 0.231829 0.372397 11.00000 -1.50000
AFIX 0
C39 1 0.639850 0.144491 0.177232 11.00000 0.03481 0.04018 =
0.02876 -0.00279 -0.00107 0.00510
AFIX 23
H39A 2 0.709657 0.146526 0.111476 11.00000 -1.20000
H39B 2 0.557102 0.165051 0.147229 11.00000 -1.20000
AFIX 0
C40 1 0.594947 0.086110 0.190872 11.00000 0.04210 0.04289 =
0.03453 -0.00307 0.00396 -0.00320
AFIX 23
H40A 2 0.521430 0.083585 0.253181 11.00000 -1.20000
H40B 2 0.676182 0.065041 0.222256 11.00000 -1.20000
AFIX 0
C41 1 0.538220 0.063269 0.062716 11.00000 0.06102 0.04462 =
0.04090 0.00152 -0.00701 -0.00622
AFIX 23
H41A 2 0.497722 0.028079 0.077336 11.00000 -1.20000
H41B 2 0.462075 0.086249 0.028724 11.00000 -1.20000
AFIX 0
C42 1 0.649744 0.058341 -0.035390 11.00000 0.09146 0.04613 =
0.04873 -0.00379 0.00599 0.01425
AFIX 137
H42A 2 0.682840 0.093449 -0.057704 11.00000 -1.50000
H42B 2 0.609377 0.040929 -0.110636 11.00000 -1.50000
H42C 2 0.728393 0.037493 -0.000620 11.00000 -1.50000
AFIX 0
HKLF 4
END
;
_[local]_cod_data_source_file    c2cc38198b.txt
_[local]_cod_data_source_block   shelx2
_[local]_cod_cif_authors_sg_H-M  P2(1)
_cod_database_code               7108785
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
O1W O 0.0156(7) 0.2471(2) 0.0426(5) 0.0445(14) Uani 1 1 d D . .
H1W H 0.074(5) 0.222(2) 0.052(5) 0.067 Uiso 1 1 d D . .
H2W H -0.056(7) 0.239(3) -0.005(9) 0.067 Uiso 1 1 d D . .
P1 P 0.3597(2) 0.21828(7) 0.94343(16) 0.0325(4) Uani 1 1 d . . .
O1 O 0.2801(7) 0.1905(2) 1.0421(5) 0.0456(14) Uani 1 1 d . . .
N1 N 0.2485(7) 0.2639(2) 0.8771(6) 0.0357(14) Uani 1 1 d . . .
H1 H 0.1600 0.2597 0.8932 0.043 Uiso 1 1 calc R . .
N2 N 0.4249(8) 0.1777(2) 0.8367(6) 0.0392(15) Uani 1 1 d . . .
H2 H 0.5094 0.1851 0.8130 0.047 Uiso 1 1 calc R . .
N3 N 0.5075(7) 0.2504(2) 0.9875(5) 0.0311(13) Uani 1 1 d . . .
H3 H 0.5873 0.2338 0.9809 0.037 Uiso 1 1 calc R . .
C1 C 0.2782(8) 0.3075(3) 0.7995(6) 0.0302(15) Uani 1 1 d . . .
C2 C 0.4070(9) 0.3103(3) 0.7351(6) 0.0321(16) Uani 1 1 d . . .
H2A H 0.4707 0.2817 0.7392 0.039 Uiso 1 1 calc R . .
C3 C 0.4382(9) 0.3556(3) 0.6661(7) 0.0324(16) Uani 1 1 d . . .
C4 C 0.5773(11) 0.3587(3) 0.6024(9) 0.050(2) Uani 1 1 d . . .
C5 C 0.3439(10) 0.3981(3) 0.6545(7) 0.0396(19) Uani 1 1 d . . .
H5 H 0.3660 0.4286 0.6080 0.048 Uiso 1 1 calc R . .
C6 C 0.2172(10) 0.3938(3) 0.7135(8) 0.0409(19) Uani 1 1 d . . .
C7 C 0.1136(11) 0.4401(3) 0.7060(9) 0.050(2) Uani 1 1 d . . .
C8 C 0.1840(9) 0.3497(3) 0.7880(6) 0.0346(17) Uani 1 1 d . . .
H8 H 0.0986 0.3488 0.8299 0.041 Uiso 1 1 calc R . .
C9 C 0.3593(11) 0.1322(3) 0.7793(8) 0.045(2) Uani 1 1 d . . .
C10 C 0.2223(11) 0.1167(3) 0.7944(9) 0.050(2) Uani 1 1 d . . .
H10 H 0.1647 0.1361 0.8481 0.060 Uiso 1 1 calc R . .
C11 C 0.1658(11) 0.0701(4) 0.7270(9) 0.052(2) Uani 1 1 d . . .
C12 C 0.0187(13) 0.0562(4) 0.7459(13) 0.070(3) Uani 1 1 d . . .
C13 C 0.2556(12) 0.0415(4) 0.6545(8) 0.053(2) Uani 1 1 d . . .
H13 H 0.2212 0.0108 0.6129 0.063 Uiso 1 1 calc R . .
C14 C 0.3934(12) 0.0560(4) 0.6404(9) 0.055(2) Uani 1 1 d . . .
C15 C 0.4831(15) 0.0227(4) 0.5597(9) 0.062(3) Uani 1 1 d . . .
C16 C 0.4428(13) 0.1008(3) 0.6993(8) 0.055(3) Uani 1 1 d . . .
H16 H 0.5362 0.1114 0.6864 0.067 Uiso 1 1 calc R . .
C17 C 0.5117(9) 0.3031(3) 1.0350(6) 0.0342(16) Uani 1 1 d . . .
C18 C 0.6276(9) 0.3357(3) 1.0121(7) 0.0351(16) Uani 1 1 d . A .
H18 H 0.7044 0.3221 0.9689 0.042 Uiso 1 1 calc R . .
C19 C 0.6294(10) 0.3879(3) 1.0531(8) 0.045(2) Uani 1 1 d . . .
C21 C 0.5178(10) 0.4101(3) 1.1164(8) 0.045(2) Uani 1 1 d . A .
H21 H 0.5192 0.4461 1.1404 0.054 Uiso 1 1 calc R . .
C22 C 0.4023(9) 0.3771(3) 1.1436(7) 0.0382(17) Uani 1 1 d . . .
C23 C 0.2797(10) 0.3979(4) 1.2144(8) 0.047(2) Uani 1 1 d . A .
C24 C 0.4002(8) 0.3241(3) 1.1042(6) 0.0332(16) Uani 1 1 d . A .
H24 H 0.3239 0.3022 1.1240 0.040 Uiso 1 1 calc R . .
F1 F 0.6804(7) 0.3285(3) 0.6592(7) 0.078(2) Uani 1 1 d . . .
F2 F 0.5670(8) 0.3455(4) 0.4818(6) 0.103(3) Uani 1 1 d . . .
F3 F 0.6358(8) 0.4080(2) 0.6059(9) 0.086(2) Uani 1 1 d . . .
F4 F 0.1223(12) 0.4683(4) 0.5996(10) 0.136(4) Uani 1 1 d . . .
F5 F 0.1285(8) 0.4732(3) 0.8018(9) 0.099(3) Uani 1 1 d . . .
F6 F -0.0216(7) 0.4251(2) 0.7043(6) 0.0674(17) Uani 1 1 d . . .
F7 F -0.0736(10) 0.0895(4) 0.6849(14) 0.149(5) Uani 1 1 d . . .
F8 F -0.0146(11) 0.0082(4) 0.6970(11) 0.128(4) Uani 1 1 d . . .
F9 F -0.0197(11) 0.0562(6) 0.8642(9) 0.149(5) Uani 1 1 d . . .
F10 F 0.4390(10) 0.0191(3) 0.4371(6) 0.086(2) Uani 1 1 d . . .
F11 F 0.4910(9) -0.0281(2) 0.6006(6) 0.078(2) Uani 1 1 d . . .
F12 F 0.6203(9) 0.0397(3) 0.5547(8) 0.096(3) Uani 1 1 d . . .
C20B C 0.7553(10) 0.4226(3) 1.0260(9) 0.061(3) Uani 0.465(7) 1 d PD A 1
F13B F 0.8611(17) 0.3964(7) 0.9688(15) 0.0763(18) Uani 0.465(7) 1 d PD A 1
F14B F 0.7365(15) 0.4678(5) 0.9707(15) 0.0763(18) Uani 0.465(7) 1 d PD A 1
F15B F 0.8246(15) 0.4373(6) 1.1431(12) 0.0763(18) Uani 0.465(7) 1 d PD A 1
C20A C 0.7553(10) 0.4226(3) 1.0260(9) 0.061(3) Uani 0.535(7) 1 d PD A 2
F13A F 0.7550(14) 0.4710(4) 1.0762(13) 0.0763(18) Uani 0.535(7) 1 d PD A 2
F14A F 0.7304(13) 0.4426(5) 0.8991(11) 0.0763(18) Uani 0.535(7) 1 d PD A 2
F15A F 0.8754(14) 0.3974(6) 1.0165(14) 0.0763(18) Uani 0.535(7) 1 d PD A 2
F16 F 0.2860(7) 0.3825(2) 1.3380(5) 0.0623(15) Uani 1 1 d . . .
F17 F 0.2726(8) 0.4506(2) 1.2154(7) 0.079(2) Uani 1 1 d . . .
F18 F 0.1557(8) 0.3780(4) 1.1673(7) 0.093(2) Uani 1 1 d . . .
O2 O 0.7722(6) 0.2201(2) 0.9035(4) 0.0397(12) Uani 1 1 d . . .
O3 O 0.6636(6) 0.2034(2) 0.7134(5) 0.0401(13) Uani 1 1 d . . .
C25 C 0.7718(9) 0.2146(3) 0.7823(6) 0.0353(16) Uani 1 1 d . . .
C26 C 0.9103(10) 0.2237(4) 0.7186(7) 0.0467(19) Uani 1 1 d . . .
H26A H 0.9112 0.2031 0.6409 0.070 Uiso 1 1 calc R . .
H26B H 0.9882 0.2126 0.7754 0.070 Uiso 1 1 calc R . .
H26C H 0.9201 0.2611 0.6990 0.070 Uiso 1 1 calc R . .
N4 N 0.7030(7) 0.1711(2) 0.2980(5) 0.0335(14) Uani 1 1 d . . .
C27 C 0.8283(9) 0.1383(3) 0.3537(7) 0.0356(17) Uani 1 1 d . . .
H27A H 0.8689 0.1571 0.4281 0.043 Uiso 1 1 calc R . .
H27B H 0.7919 0.1042 0.3833 0.043 Uiso 1 1 calc R . .
C28 C 0.9445(10) 0.1272(4) 0.2650(8) 0.0439(19) Uani 1 1 d . . .
H28A H 0.9826 0.1610 0.2350 0.053 Uiso 1 1 calc R . .
H28B H 0.9059 0.1077 0.1909 0.053 Uiso 1 1 calc R . .
C29 C 1.0641(10) 0.0948(3) 0.3299(8) 0.046(2) Uani 1 1 d . . .
H29A H 1.0244 0.0627 0.3670 0.055 Uiso 1 1 calc R . .
H29B H 1.1083 0.1158 0.3992 0.055 Uiso 1 1 calc R . .
C30 C 1.1790(11) 0.0785(4) 0.2361(11) 0.061(3) Uani 1 1 d . . .
H30A H 1.1349 0.0596 0.1645 0.092 Uiso 1 1 calc R . .
H30B H 1.2481 0.0556 0.2793 0.092 Uiso 1 1 calc R . .
H30C H 1.2257 0.1101 0.2059 0.092 Uiso 1 1 calc R . .
C31 C 0.7526(9) 0.2272(3) 0.2597(7) 0.0356(17) Uani 1 1 d . . .
H31A H 0.8184 0.2232 0.1911 0.043 Uiso 1 1 calc R . .
H31B H 0.6703 0.2468 0.2249 0.043 Uiso 1 1 calc R . .
C32 C 0.8242(9) 0.2609(3) 0.3636(7) 0.0365(16) Uani 1 1 d . . .
H32A H 0.9146 0.2447 0.3909 0.044 Uiso 1 1 calc R . .
H32B H 0.7644 0.2624 0.4371 0.044 Uiso 1 1 calc R . .
C33 C 0.8496(10) 0.3173(3) 0.3147(8) 0.045(2) Uani 1 1 d . . .
H33A H 0.9026 0.3153 0.2371 0.055 Uiso 1 1 calc R . .
H33B H 0.7583 0.3341 0.2930 0.055 Uiso 1 1 calc R . .
C34 C 0.9306(11) 0.3515(4) 0.4115(8) 0.049(2) Uani 1 1 d . . .
H34A H 0.8782 0.3538 0.4883 0.074 Uiso 1 1 calc R . .
H34B H 0.9431 0.3868 0.3770 0.074 Uiso 1 1 calc R . .
H34C H 1.0224 0.3357 0.4311 0.074 Uiso 1 1 calc R . .
C35 C 0.5944(9) 0.1740(3) 0.4004(6) 0.0355(17) Uani 1 1 d . . .
H35A H 0.6415 0.1873 0.4787 0.043 Uiso 1 1 calc R . .
H35B H 0.5612 0.1379 0.4172 0.043 Uiso 1 1 calc R . .
C36 C 0.4650(9) 0.2094(3) 0.3683(7) 0.0380(17) Uani 1 1 d . . .
H36A H 0.4195 0.1981 0.2875 0.046 Uiso 1 1 calc R . .
H36B H 0.4950 0.2464 0.3597 0.046 Uiso 1 1 calc R . .
C37 C 0.3588(9) 0.2048(3) 0.4755(7) 0.0397(18) Uani 1 1 d . . .
H37A H 0.3257 0.1680 0.4808 0.048 Uiso 1 1 calc R . .
H37B H 0.4067 0.2139 0.5569 0.048 Uiso 1 1 calc R . .
C38 C 0.2314(10) 0.2419(4) 0.4516(8) 0.049(2) Uani 1 1 d . . .
H38A H 0.2641 0.2783 0.4454 0.073 Uiso 1 1 calc R . .
H38B H 0.1683 0.2389 0.5213 0.073 Uiso 1 1 calc R . .
H38C H 0.1813 0.2319 0.3729 0.073 Uiso 1 1 calc R . .
C39 C 0.6395(9) 0.1446(3) 0.1773(6) 0.0345(16) Uani 1 1 d . . .
H39A H 0.7088 0.1469 0.1112 0.041 Uiso 1 1 calc R . .
H39B H 0.5563 0.1651 0.1479 0.041 Uiso 1 1 calc R . .
C40 C 0.5951(9) 0.0859(3) 0.1910(7) 0.0382(17) Uani 1 1 d . . .
H40A H 0.5217 0.0832 0.2534 0.046 Uiso 1 1 calc R . .
H40B H 0.6766 0.0649 0.2220 0.046 Uiso 1 1 calc R . .
C41 C 0.5385(11) 0.0634(3) 0.0629(8) 0.050(2) Uani 1 1 d . . .
H41A H 0.4975 0.0283 0.0773 0.060 Uiso 1 1 calc R . .
H41B H 0.4627 0.0866 0.0290 0.060 Uiso 1 1 calc R . .
C42 C 0.6498(13) 0.0583(4) -0.0355(8) 0.062(3) Uani 1 1 d . . .
H42A H 0.6840 0.0933 -0.0572 0.092 Uiso 1 1 calc R . .
H42B H 0.6088 0.0413 -0.1111 0.092 Uiso 1 1 calc R . .
H42C H 0.7278 0.0370 -0.0013 0.092 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1W 0.036(4) 0.063(4) 0.035(3) -0.006(3) 0.006(2) -0.008(3)
P1 0.0321(11) 0.0334(9) 0.0319(9) 0.0058(8) 0.0020(7) -0.0021(8)
O1 0.037(4) 0.054(3) 0.046(3) 0.026(3) 0.003(2) -0.008(3)
N1 0.029(4) 0.038(3) 0.040(3) 0.006(3) 0.007(3) -0.003(3)
N2 0.044(5) 0.032(3) 0.042(3) -0.004(3) -0.004(3) -0.003(3)
N3 0.028(4) 0.034(3) 0.031(3) -0.001(2) 0.003(2) 0.001(2)
C1 0.036(5) 0.029(3) 0.027(3) 0.002(3) 0.005(3) -0.004(3)
C2 0.036(5) 0.028(3) 0.032(3) 0.004(3) 0.000(3) 0.004(3)
C3 0.031(5) 0.032(4) 0.035(4) 0.005(3) 0.007(3) 0.003(3)
C4 0.052(7) 0.036(4) 0.063(5) 0.018(4) 0.022(4) 0.015(4)
C5 0.046(6) 0.033(4) 0.041(4) 0.012(3) 0.015(4) 0.011(3)
C6 0.045(6) 0.030(4) 0.047(4) -0.003(3) 0.000(4) 0.003(3)
C7 0.040(6) 0.042(4) 0.068(6) 0.003(4) 0.021(4) 0.014(4)
C8 0.042(5) 0.034(4) 0.028(3) 0.004(3) 0.006(3) 0.004(3)
C9 0.063(7) 0.026(3) 0.045(4) 0.011(3) -0.018(4) -0.006(3)
C10 0.043(6) 0.044(5) 0.061(5) 0.009(4) -0.007(4) 0.003(4)
C11 0.045(6) 0.056(5) 0.056(5) 0.015(4) 0.003(4) -0.006(4)
C12 0.056(8) 0.060(6) 0.092(8) -0.001(6) -0.006(6) -0.014(5)
C13 0.061(7) 0.054(5) 0.043(5) 0.009(4) -0.003(4) 0.005(4)
C14 0.070(8) 0.043(5) 0.051(5) 0.007(4) -0.001(5) -0.005(4)
C15 0.092(9) 0.047(5) 0.046(5) 0.000(4) 0.002(5) 0.010(5)
C16 0.098(9) 0.032(4) 0.036(4) 0.002(3) -0.003(4) -0.002(4)
C17 0.028(4) 0.047(4) 0.027(3) 0.001(3) -0.004(3) 0.003(3)
C18 0.029(5) 0.046(4) 0.031(3) -0.005(3) 0.005(3) -0.005(3)
C19 0.035(5) 0.048(5) 0.052(5) -0.001(4) 0.011(4) -0.005(4)
C21 0.046(6) 0.037(4) 0.053(5) -0.012(4) 0.015(4) -0.003(3)
C22 0.038(5) 0.044(4) 0.033(3) 0.003(3) 0.004(3) -0.001(3)
C23 0.035(6) 0.063(5) 0.042(4) -0.009(4) 0.005(4) 0.005(4)
C24 0.029(4) 0.040(4) 0.030(3) 0.002(3) -0.001(3) -0.002(3)
F1 0.039(4) 0.091(4) 0.105(5) 0.053(4) 0.033(3) 0.024(3)
F2 0.060(6) 0.195(9) 0.057(3) -0.017(5) 0.030(3) -0.002(5)
F3 0.048(4) 0.060(4) 0.154(7) 0.027(4) 0.036(4) 0.002(3)
F4 0.149(9) 0.110(6) 0.158(7) 0.093(6) 0.098(7) 0.095(6)
F5 0.077(6) 0.055(3) 0.163(7) -0.057(4) -0.028(5) 0.029(3)
F6 0.052(4) 0.052(3) 0.098(4) -0.005(3) -0.005(3) 0.021(3)
F7 0.054(6) 0.102(6) 0.289(15) 0.065(8) -0.026(7) -0.001(4)
F8 0.096(8) 0.097(6) 0.192(9) -0.041(6) 0.034(7) -0.046(5)
F9 0.088(8) 0.251(14) 0.110(6) -0.053(8) 0.032(5) -0.078(8)
F10 0.119(7) 0.084(5) 0.054(3) 0.009(3) 0.005(4) 0.020(4)
F11 0.117(6) 0.053(3) 0.065(3) 0.016(3) 0.009(4) 0.001(3)
F12 0.079(6) 0.075(4) 0.138(6) -0.044(4) 0.041(5) -0.014(4)
C20B 0.052(7) 0.044(5) 0.088(7) -0.034(5) 0.031(5) -0.019(4)
F13B 0.063(4) 0.074(3) 0.094(5) -0.018(3) 0.022(4) -0.032(2)
F14B 0.063(4) 0.074(3) 0.094(5) -0.018(3) 0.022(4) -0.032(2)
F15B 0.063(4) 0.074(3) 0.094(5) -0.018(3) 0.022(4) -0.032(2)
C20A 0.052(7) 0.044(5) 0.088(7) -0.034(5) 0.031(5) -0.019(4)
F13A 0.063(4) 0.074(3) 0.094(5) -0.018(3) 0.022(4) -0.032(2)
F14A 0.063(4) 0.074(3) 0.094(5) -0.018(3) 0.022(4) -0.032(2)
F15A 0.063(4) 0.074(3) 0.094(5) -0.018(3) 0.022(4) -0.032(2)
F16 0.069(4) 0.065(3) 0.055(3) 0.002(3) 0.030(3) 0.007(3)
F17 0.084(5) 0.054(3) 0.103(5) 0.013(3) 0.056(4) 0.024(3)
F18 0.054(5) 0.138(6) 0.087(4) -0.050(5) 0.012(4) 0.007(4)
O2 0.040(3) 0.049(3) 0.030(2) 0.003(2) 0.003(2) 0.003(3)
O3 0.038(4) 0.050(3) 0.032(2) -0.005(2) -0.004(2) 0.002(2)
C25 0.039(5) 0.034(4) 0.034(3) -0.005(3) 0.000(3) 0.005(3)
C26 0.042(5) 0.062(5) 0.037(4) 0.003(4) 0.005(3) 0.007(4)
N4 0.037(4) 0.036(3) 0.028(3) 0.006(2) 0.002(3) -0.002(3)
C27 0.029(5) 0.043(4) 0.034(4) 0.005(3) -0.001(3) 0.000(3)
C28 0.036(5) 0.052(5) 0.044(4) 0.010(4) 0.006(3) -0.002(3)
C29 0.044(6) 0.040(4) 0.052(5) 0.008(4) -0.001(4) -0.007(3)
C30 0.035(6) 0.064(6) 0.086(7) 0.023(5) 0.015(5) 0.016(4)
C31 0.042(5) 0.032(4) 0.033(3) 0.004(3) 0.003(3) 0.006(3)
C32 0.027(4) 0.042(4) 0.040(4) -0.002(3) 0.002(3) 0.000(3)
C33 0.047(6) 0.051(5) 0.040(4) -0.009(4) 0.016(4) -0.004(4)
C34 0.041(6) 0.052(5) 0.056(5) -0.009(4) 0.013(4) -0.012(4)
C35 0.037(5) 0.043(4) 0.028(3) 0.001(3) 0.007(3) 0.004(3)
C36 0.032(5) 0.050(5) 0.032(3) 0.004(3) 0.004(3) 0.002(3)
C37 0.029(5) 0.056(5) 0.034(3) -0.003(3) 0.006(3) -0.001(3)
C38 0.034(6) 0.070(6) 0.042(4) 0.005(4) 0.006(4) 0.008(4)
C39 0.038(5) 0.039(4) 0.027(3) -0.005(3) 0.000(3) 0.005(3)
C40 0.038(5) 0.042(4) 0.035(4) -0.005(3) 0.004(3) -0.006(3)
C41 0.063(7) 0.043(5) 0.044(4) 0.002(4) -0.008(4) -0.006(4)
C42 0.092(9) 0.045(5) 0.048(5) -0.005(4) 0.008(5) 0.013(5)
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 0.0000 '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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0000 '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
O1 P1 N2 113.6(4)
O1 P1 N3 118.7(3)
N2 P1 N3 98.9(3)
O1 P1 N1 106.5(4)
N2 P1 N1 112.4(3)
N3 P1 N1 106.7(3)
C1 N1 P1 129.4(6)
C9 N2 P1 127.9(7)
C17 N3 P1 124.3(5)
C8 C1 N1 120.3(7)
C8 C1 C2 118.7(6)
N1 C1 C2 120.9(7)
C3 C2 C1 119.7(7)
C2 C3 C5 121.6(8)
C2 C3 C4 119.1(7)
C5 C3 C4 119.3(7)
F2 C4 F3 105.8(8)
F2 C4 F1 107.8(8)
F3 C4 F1 102.5(9)
F2 C4 C3 112.9(9)
F3 C4 C3 113.5(7)
F1 C4 C3 113.5(7)
C3 C5 C6 117.8(7)
C5 C6 C8 122.3(8)
C5 C6 C7 119.2(7)
C8 C6 C7 118.3(8)
F5 C7 F4 107.5(9)
F5 C7 F6 105.1(8)
F4 C7 F6 103.5(9)
F5 C7 C6 113.5(8)
F4 C7 C6 112.8(7)
F6 C7 C6 113.6(7)
C1 C8 C6 119.7(8)
C10 C9 N2 125.3(9)
C10 C9 C16 117.6(8)
N2 C9 C16 117.1(9)
C9 C10 C11 120.1(9)
C13 C11 C10 118.0(10)
C13 C11 C12 124.7(10)
C10 C11 C12 117.3(10)
F9 C12 F8 107.1(11)
F9 C12 F7 104.5(13)
F8 C12 F7 103.8(10)
F9 C12 C11 115.8(10)
F8 C12 C11 111.9(11)
F7 C12 C11 112.8(10)
C14 C13 C11 122.5(9)
C16 C14 C13 118.8(10)
C16 C14 C15 122.3(11)
C13 C14 C15 118.9(9)
F11 C15 F10 104.7(8)
F11 C15 F12 105.5(9)
F10 C15 F12 103.8(9)
F11 C15 C14 112.1(9)
F10 C15 C14 115.3(10)
F12 C15 C14 114.4(9)
C14 C16 C9 122.9(11)
C18 C17 N3 119.9(7)
C18 C17 C24 118.6(7)
N3 C17 C24 121.5(7)
C19 C18 C17 120.2(7)
C18 C19 C21 122.1(8)
C18 C19 C20B 119.2(8)
C21 C19 C20B 118.6(7)
C19 C21 C22 118.2(7)
C24 C22 C21 120.1(7)
C24 C22 C23 118.6(8)
C21 C22 C23 121.3(7)
F17 C23 F18 109.3(8)
F17 C23 F16 106.1(7)
F18 C23 F16 104.3(8)
F17 C23 C22 113.1(8)
F18 C23 C22 111.5(7)
F16 C23 C22 112.0(7)
C22 C24 C17 120.6(7)
F14B C20B F13B 108.5(11)
F14B C20B F15B 102.3(10)
F13B C20B F15B 101.0(11)
F14B C20B C19 120.1(10)
F13B C20B C19 113.8(10)
F15B C20B C19 108.9(9)
O3 C25 O2 124.2(7)
O3 C25 C26 118.4(6)
O2 C25 C26 117.3(7)
C35 N4 C39 110.8(6)
C35 N4 C27 106.7(5)
C39 N4 C27 110.5(6)
C35 N4 C31 111.3(6)
C39 N4 C31 107.0(5)
C27 N4 C31 110.6(6)
C28 C27 N4 115.8(6)
C27 C28 C29 111.6(7)
C28 C29 C30 112.3(7)
C32 C31 N4 116.9(6)
C31 C32 C33 110.3(6)
C34 C33 C32 112.4(7)
N4 C35 C36 115.3(6)
C35 C36 C37 109.5(6)
C38 C37 C36 111.4(7)
N4 C39 C40 115.9(6)
C39 C40 C41 110.9(6)
C42 C41 C40 113.9(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
P1 O1 1.470(6)
P1 N2 1.641(7)
P1 N3 1.649(7)
P1 N1 1.671(6)
N1 C1 1.391(9)
N2 C9 1.410(10)
N3 C17 1.402(10)
C1 C8 1.375(11)
C1 C2 1.410(11)
C2 C3 1.376(10)
C3 C5 1.382(11)
C3 C4 1.492(12)
C4 F2 1.300(11)
C4 F3 1.344(11)
C4 F1 1.343(10)
C5 C6 1.366(12)
C6 C8 1.389(11)
C6 C7 1.506(11)
C7 F5 1.299(11)
C7 F4 1.319(11)
C7 F6 1.321(12)
C9 C10 1.357(14)
C9 C16 1.408(14)
C10 C11 1.446(13)
C11 C13 1.358(14)
C11 C12 1.444(16)
C12 F9 1.301(15)
C12 F8 1.332(13)
C12 F7 1.339(14)
C13 C14 1.356(15)
C14 C16 1.345(13)
C14 C15 1.471(15)
C15 F11 1.338(11)
C15 F10 1.330(11)
C15 F12 1.358(15)
C17 C18 1.386(11)
C17 C24 1.398(11)
C18 C19 1.368(12)
C19 C21 1.378(13)
C19 C20B 1.500(12)
C21 C22 1.398(12)
C22 C24 1.383(11)
C22 C23 1.487(12)
C23 F17 1.314(11)
C23 F18 1.338(12)
C23 F16 1.344(10)
C20B F14B 1.272(12)
C20B F13B 1.349(13)
C20B F15B 1.407(12)
O2 C25 1.272(8)
O3 C25 1.248(9)
C25 C26 1.501(12)
N4 C35 1.509(10)
N4 C39 1.519(9)
N4 C27 1.526(10)
N4 C31 1.530(9)
C27 C28 1.486(12)
C28 C29 1.518(12)
C29 C30 1.542(13)
C31 C32 1.506(11)
C32 C33 1.516(11)
C33 C34 1.502(12)
C35 C36 1.525(11)
C36 C37 1.533(10)
C37 C38 1.523(12)
C39 C40 1.529(11)
C40 C41 1.523(11)
C41 C42 1.501(14)