#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:46:33 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178581 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/92/4069219.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_4069219
loop_
_publ_author_name
'Steinke, Tobias'
'Shaw, Bryan K.'
'Jong, Howard'
'Patrick, Brian O.'
'Fryzuk, Michael D.'
_publ_section_title
;
 Synthesis and Coordination Chemistry of a Tridentateo-Phenylene-Bridged
 Diphosphine−NHC System
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2830
_journal_paper_doi               10.1021/om9000764
_journal_volume                  28
_journal_year                    2009
_chemical_formula_sum            'C27 H41 F6 N2 P3'
_chemical_formula_weight         600.53
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.652(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.9249(11)
_cell_length_b                   10.6491(4)
_cell_length_c                   20.8683(8)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.3946
_cell_measurement_theta_min      2.3995
_cell_volume                     6262.8(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            37854
_diffrn_reflns_theta_full        26.80
_diffrn_reflns_theta_max         26.80
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.245
_exptl_absorpt_correction_T_max  0.9522
_exptl_absorpt_correction_T_min  0.7931
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2528
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       0.00000(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         6678
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0654
_refine_ls_shift/su_max          1.834
_refine_ls_shift/su_mean         0.028
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0911P)²+13.4922P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1758
_refine_ls_wR_factor_ref         0.1958
_reflns_number_gt                4934
_reflns_number_total             6678
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om9000764_si_002.cif
_cod_data_source_block           mf672
_cod_database_code               4069219
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
C01 C 0.62758(10) -0.0748(3) 0.97994(14) 0.0369(6) Uani 1 1 d . . .
C02 C 0.64004(10) 0.0361(3) 0.89357(15) 0.0387(6) Uani 1 1 d . . .
H03A H 0.6210 0.0185 0.8456 0.046 Uiso 1 1 calc R . .
H03B H 0.6701 0.0774 0.8953 0.046 Uiso 1 1 calc R . .
C03 C 0.61231(10) 0.1170(3) 0.92783(14) 0.0404(6) Uani 1 1 d . . .
H01A H 0.6308 0.1920 0.9495 0.048 Uiso 1 1 calc R . .
H01B H 0.5816 0.1443 0.8947 0.048 Uiso 1 1 calc R . .
C04 C 0.67558(10) -0.1850(3) 0.92276(13) 0.0385(6) Uani 1 1 d . . .
C05 C 0.72029(11) -0.1578(3) 0.91947(15) 0.0473(7) Uani 1 1 d . . .
H09 H 0.7317 -0.0739 0.9244 0.057 Uiso 1 1 calc R . .
C06 C 0.74793(12) -0.2553(4) 0.90888(16) 0.0559(9) Uani 1 1 d . . .
H08 H 0.7780 -0.2378 0.9049 0.067 Uiso 1 1 calc R . .
C07 C 0.73187(13) -0.3766(4) 0.90410(17) 0.0604(9) Uani 1 1 d . . .
H07 H 0.7514 -0.4432 0.8986 0.072 Uiso 1 1 calc R . .
C08 C 0.68738(13) -0.4025(3) 0.90724(17) 0.0542(8) Uani 1 1 d . . .
H06 H 0.6769 -0.4873 0.9039 0.065 Uiso 1 1 calc R . .
C09 C 0.65709(11) -0.3073(3) 0.91527(14) 0.0418(6) Uani 1 1 d . . .
C10 C 0.56583(13) -0.3617(4) 0.81773(18) 0.0595(9) Uani 1 1 d . . .
H11 H 0.5318 -0.3810 0.8109 0.071 Uiso 1 1 calc R . .
C11 C 0.56600(15) -0.2361(5) 0.7822(2) 0.0844(14) Uani 1 1 d . . .
H10A H 0.5984 -0.2159 0.7845 0.127 Uiso 1 1 calc R . .
H10B H 0.5541 -0.1700 0.8049 0.127 Uiso 1 1 calc R . .
H10C H 0.5455 -0.2420 0.7345 0.127 Uiso 1 1 calc R . .
C12 C 0.58379(18) -0.4684(5) 0.7846(2) 0.0921(15) Uani 1 1 d . . .
H12A H 0.5632 -0.4772 0.7371 0.138 Uiso 1 1 calc R . .
H12B H 0.5835 -0.5468 0.8091 0.138 Uiso 1 1 calc R . .
H12C H 0.6163 -0.4501 0.7862 0.138 Uiso 1 1 calc R . .
C13 C 0.59777(18) -0.4974(3) 0.9465(2) 0.0769(13) Uani 1 1 d . . .
H13 H 0.6112 -0.5566 0.9205 0.092 Uiso 1 1 calc R . .
C14 C 0.6288(3) -0.4984(6) 1.0207(3) 0.128(2) Uani 1 1 d . . .
H14A H 0.6182 -0.4325 1.0451 0.192 Uiso 1 1 calc R . .
H14B H 0.6618 -0.4831 1.0243 0.192 Uiso 1 1 calc R . .
H14C H 0.6263 -0.5804 1.0406 0.192 Uiso 1 1 calc R . .
C15 C 0.5463(2) -0.5356(4) 0.9368(3) 0.107(2) Uani 1 1 d . . .
H15A H 0.5462 -0.6178 0.9579 0.160 Uiso 1 1 calc R . .
H15B H 0.5281 -0.5405 0.8881 0.160 Uiso 1 1 calc R . .
H15C H 0.5320 -0.4730 0.9583 0.160 Uiso 1 1 calc R . .
C16 C 0.57811(10) 0.0660(2) 1.02207(14) 0.0364(6) Uani 1 1 d . . .
C17 C 0.53626(10) 0.1317(3) 0.99031(14) 0.0388(6) Uani 1 1 d . . .
H21 H 0.5271 0.1509 0.9432 0.047 Uiso 1 1 calc R . .
C18 C 0.50792(11) 0.1690(3) 1.02759(16) 0.0444(7) Uani 1 1 d . . .
H20 H 0.4798 0.2156 1.0064 0.053 Uiso 1 1 calc R . .
C19 C 0.52072(11) 0.1381(3) 1.09520(16) 0.0484(7) Uani 1 1 d . . .
H19 H 0.5009 0.1615 1.1206 0.058 Uiso 1 1 calc R . .
C20 C 0.56236(11) 0.0731(3) 1.12646(15) 0.0482(7) Uani 1 1 d . . .
H18 H 0.5704 0.0517 1.1732 0.058 Uiso 1 1 calc R . .
C21 C 0.59319(10) 0.0375(3) 1.09174(14) 0.0415(6) Uani 1 1 d . . .
C22 C 0.63153(17) -0.1607(6) 1.1890(2) 0.0923(18) Uani 1 1 d . . .
H23 H 0.6142 -0.1161 1.2158 0.111 Uiso 1 1 calc R . .
C23 C 0.5971(3) -0.2486(5) 1.1430(3) 0.115(2) Uani 1 1 d . . .
H22A H 0.6114 -0.2873 1.1118 0.173 Uiso 1 1 calc R . .
H22B H 0.5685 -0.2026 1.1167 0.173 Uiso 1 1 calc R . .
H22C H 0.5888 -0.3142 1.1699 0.173 Uiso 1 1 calc R . .
C24 C 0.6745(3) -0.2196(11) 1.2399(4) 0.226(6) Uani 1 1 d . . .
H24A H 0.6649 -0.2686 1.2728 0.339 Uiso 1 1 calc R . .
H24B H 0.6967 -0.1537 1.2638 0.339 Uiso 1 1 calc R . .
H24C H 0.6900 -0.2750 1.2162 0.339 Uiso 1 1 calc R . .
C25 C 0.67708(18) 0.0923(7) 1.2009(3) 0.125(3) Uani 1 1 d . . .
H25 H 0.6581 0.0941 1.2323 0.149 Uiso 1 1 calc R . .
C26 C 0.7276(2) 0.0467(10) 1.2446(4) 0.190(5) Uani 1 1 d . . .
H26A H 0.7415 0.1061 1.2819 0.284 Uiso 1 1 calc R . .
H26B H 0.7476 0.0420 1.2160 0.284 Uiso 1 1 calc R . .
H26C H 0.7254 -0.0365 1.2633 0.284 Uiso 1 1 calc R . .
C27 C 0.6742(3) 0.2134(7) 1.1737(7) 0.268(8) Uani 1 1 d . . .
H27A H 0.6823 0.2751 1.2107 0.402 Uiso 1 1 calc R . .
H27B H 0.6418 0.2288 1.1428 0.402 Uiso 1 1 calc R . .
H27C H 0.6965 0.2209 1.1485 0.402 Uiso 1 1 calc R . .
N01 N 0.64928(8) -0.0804(2) 0.93495(11) 0.0354(5) Uani 1 1 d . . .
N02 N 0.60511(8) 0.0313(2) 0.97941(11) 0.0353(5) Uani 1 1 d . . .
F201 F 0.4991(3) 0.7704(13) 0.1849(4) 0.137(6) Uani 0.50 1 d PD A 1
F202 F 0.4955(3) 0.9508(6) 0.1931(4) 0.086(2) Uani 0.50 1 d PD A 1
F203 F 0.5544(3) 0.8077(9) 0.2720(5) 0.087(3) Uani 0.50 1 d PD A 1
F301 F 0.4895(6) 0.9185(19) 0.1943(8) 0.284(12) Uani 0.50 1 d PD A 2
F302 F 0.5526(3) 0.8784(12) 0.2652(5) 0.131(5) Uani 0.50 1 d PD A 2
F303 F 0.4876(5) 0.7276(9) 0.2021(7) 0.166(6) Uani 0.50 1 d PD A 2
F401 F 0.7345(7) 0.3361(14) 0.0534(12) 0.180(9) Uani 0.50 1 d PD B 4
F402 F 0.7929(5) 0.2114(15) 0.0659(11) 0.157(9) Uani 0.50 1 d PD B 4
F403 F 0.7193(6) 0.1349(12) 0.0091(8) 0.129(6) Uani 0.50 1 d PD B 4
F501 F 0.7986(5) 0.2031(13) 0.0535(10) 0.118(5) Uani 0.50 1 d PD B 5
F502 F 0.7427(4) 0.3610(11) 0.0449(9) 0.120(4) Uani 0.50 1 d PD B 5
F503 F 0.7197(5) 0.1567(12) 0.0333(7) 0.096(3) Uani 0.50 1 d PD B 5
P01 P 0.59532(3) -0.33784(7) 0.91063(4) 0.0433(2) Uani 1 1 d . . .
P02 P 0.65118(3) -0.03435(11) 1.13866(4) 0.0578(3) Uani 1 1 d . . .
P100 P 0.7500 0.2500 0.0000 0.1233(11) Uani 1 2 d SD . .
P200 P 0.5000 0.83831(11) 0.2500 0.0427(3) Uani 1 2 d SD . .
H100 H 0.6289(10) -0.144(3) 1.0102(15) 0.035(7) Uiso 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'
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
N01 C01 N02 114.1(3) . .
N01 C01 H100 120.9(17) . .
N02 C01 H100 125.0(17) . .
N01 C02 C03 102.9(2) . .
N01 C02 H03A 111.2 . .
C03 C02 H03A 111.2 . .
N01 C02 H03B 111.2 . .
C03 C02 H03B 111.2 . .
H03A C02 H03B 109.1 . .
N02 C03 C02 103.1(2) . .
N02 C03 H01A 111.1 . .
C02 C03 H01A 111.1 . .
N02 C03 H01B 111.1 . .
C02 C03 H01B 111.1 . .
H01A C03 H01B 109.1 . .
C05 C04 C09 122.5(3) . .
C05 C04 N01 116.1(3) . .
C09 C04 N01 121.4(2) . .
C06 C05 C04 119.0(3) . .
C06 C05 H09 120.5 . .
C04 C05 H09 120.5 . .
C07 C06 C05 120.2(3) . .
C07 C06 H08 119.9 . .
C05 C06 H08 119.9 . .
C06 C07 C08 120.3(3) . .
C06 C07 H07 119.8 . .
C08 C07 H07 119.8 . .
C07 C08 C09 122.0(3) . .
C07 C08 H06 119.0 . .
C09 C08 H06 119.0 . .
C04 C09 C08 115.9(3) . .
C04 C09 P01 121.3(2) . .
C08 C09 P01 122.7(3) . .
C12 C10 C11 112.0(4) . .
C12 C10 P01 117.4(3) . .
C11 C10 P01 107.9(3) . .
C12 C10 H11 106.3 . .
C11 C10 H11 106.3 . .
P01 C10 H11 106.3 . .
C10 C11 H10A 109.5 . .
C10 C11 H10B 109.5 . .
H10A C11 H10B 109.5 . .
C10 C11 H10C 109.5 . .
H10A C11 H10C 109.5 . .
H10B C11 H10C 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C14 C13 C15 111.9(4) . .
C14 C13 P01 110.4(4) . .
C15 C13 P01 106.8(3) . .
C14 C13 H13 109.2 . .
C15 C13 H13 109.2 . .
P01 C13 H13 109.2 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C17 C16 C21 121.8(2) . .
C17 C16 N02 115.9(2) . .
C21 C16 N02 122.3(2) . .
C18 C17 C16 119.9(3) . .
C18 C17 H21 120.1 . .
C16 C17 H21 120.1 . .
C19 C18 C17 119.8(3) . .
C19 C18 H20 120.1 . .
C17 C18 H20 120.1 . .
C18 C19 C20 120.1(3) . .
C18 C19 H19 120.0 . .
C20 C19 H19 120.0 . .
C19 C20 C21 122.4(3) . .
C19 C20 H18 118.8 . .
C21 C20 H18 118.8 . .
C16 C21 C20 116.0(3) . .
C16 C21 P02 123.8(2) . .
C20 C21 P02 120.1(2) . .
C23 C22 C24 115.9(7) . .
C23 C22 P02 111.2(3) . .
C24 C22 P02 109.4(5) . .
C23 C22 H23 106.6 . .
C24 C22 H23 106.6 . .
P02 C22 H23 106.6 . .
C22 C23 H22A 109.5 . .
C22 C23 H22B 109.5 . .
H22A C23 H22B 109.5 . .
C22 C23 H22C 109.5 . .
H22A C23 H22C 109.5 . .
H22B C23 H22C 109.5 . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C27 C25 C26 116.1(7) . .
C27 C25 P02 115.6(6) . .
C26 C25 P02 106.2(4) . .
C27 C25 H25 106.1 . .
C26 C25 H25 106.1 . .
P02 C25 H25 106.0 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.4 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C27 H27A 109.6 . .
C25 C27 H27B 109.7 . .
H27A C27 H27B 109.3 . .
C25 C27 H27C 109.8 . .
H27A C27 H27C 109.2 . .
H27B C27 H27C 109.3 . .
C01 N01 C04 126.5(2) . .
C01 N01 C02 109.8(2) . .
C04 N01 C02 123.5(2) . .
C01 N02 C16 127.5(2) . .
C01 N02 C03 109.7(2) . .
C16 N02 C03 122.7(2) . .
C09 P01 C13 103.75(18) . .
C09 P01 C10 101.22(14) . .
C13 P01 C10 103.7(2) . .
C21 P02 C25 99.6(2) . .
C21 P02 C22 100.05(16) . .
C25 P02 C22 105.0(3) . .
F502 P100 F502 180.0(11) . 7_655
F502 P100 F403 72.0(8) . 7_655
F502 P100 F403 108.0(8) 7_655 7_655
F502 P100 F403 108.0(8) . .
F502 P100 F403 72.0(8) 7_655 .
F403 P100 F403 180.0(15) 7_655 .
F502 P100 F501 84.5(9) . 7_655
F502 P100 F501 95.5(9) 7_655 7_655
F403 P100 F501 95.9(8) 7_655 7_655
F403 P100 F501 84.1(8) . 7_655
F502 P100 F501 95.5(9) . .
F502 P100 F501 84.5(9) 7_655 .
F403 P100 F501 84.1(8) 7_655 .
F403 P100 F501 95.9(8) . .
F501 P100 F501 180.0(14) 7_655 .
F502 P100 F402 95.0(10) . 7_655
F502 P100 F402 85.0(10) 7_655 7_655
F403 P100 F402 91.6(9) 7_655 7_655
F403 P100 F402 88.4(9) . 7_655
F501 P100 F402 13.2(18) 7_655 7_655
F501 P100 F402 166.8(18) . 7_655
F502 P100 F402 85.0(10) . .
F502 P100 F402 95.0(10) 7_655 .
F403 P100 F402 88.4(9) 7_655 .
F403 P100 F402 91.6(9) . .
F501 P100 F402 166.8(18) 7_655 .
F501 P100 F402 13.2(18) . .
F402 P100 F402 180.0(15) 7_655 .
F502 P100 F401 15.6(10) . .
F502 P100 F401 164.4(10) 7_655 .
F403 P100 F401 87.4(8) 7_655 .
F403 P100 F401 92.6(8) . .
F501 P100 F401 84.3(11) 7_655 .
F501 P100 F401 95.7(11) . .
F402 P100 F401 96.6(12) 7_655 .
F402 P100 F401 83.4(12) . .
F502 P100 F401 164.4(10) . 7_655
F502 P100 F401 15.6(10) 7_655 7_655
F403 P100 F401 92.6(8) 7_655 7_655
F403 P100 F401 87.4(8) . 7_655
F501 P100 F401 95.7(11) 7_655 7_655
F501 P100 F401 84.3(11) . 7_655
F402 P100 F401 83.4(12) 7_655 7_655
F402 P100 F401 96.6(12) . 7_655
F401 P100 F401 180.0(13) . 7_655
F502 P100 F503 90.3(7) . 7_655
F502 P100 F503 89.7(7) 7_655 7_655
F403 P100 F503 19.6(8) 7_655 7_655
F403 P100 F503 160.4(8) . 7_655
F501 P100 F503 91.0(9) 7_655 7_655
F501 P100 F503 89.0(9) . 7_655
F402 P100 F503 83.0(10) 7_655 7_655
F402 P100 F503 97.0(10) . 7_655
F401 P100 F503 105.9(7) . 7_655
F401 P100 F503 74.1(7) 7_655 7_655
F502 P100 F503 89.7(7) . .
F502 P100 F503 90.3(7) 7_655 .
F403 P100 F503 160.4(8) 7_655 .
F403 P100 F503 19.6(8) . .
F501 P100 F503 89.0(9) 7_655 .
F501 P100 F503 91.0(9) . .
F402 P100 F503 97.0(10) 7_655 .
F402 P100 F503 83.0(10) . .
F401 P100 F503 74.1(7) . .
F401 P100 F503 105.9(7) 7_655 .
F503 P100 F503 180.0(11) 7_655 .
F301 P200 F301 104(2) 2_655 .
F301 P200 F303 165.8(14) 2_655 .
F301 P200 F303 89.4(10) . .
F301 P200 F303 89.4(10) 2_655 2_655
F301 P200 F303 165.8(14) . 2_655
F303 P200 F303 77.2(11) . 2_655
F301 P200 F201 164.5(14) 2_655 .
F301 P200 F201 67.5(10) . .
F303 P200 F201 28.0(7) . .
F303 P200 F201 98.3(8) 2_655 .
F301 P200 F201 67.5(10) 2_655 2_655
F301 P200 F201 164.5(14) . 2_655
F303 P200 F201 98.3(8) . 2_655
F303 P200 F201 28.0(7) 2_655 2_655
F201 P200 F201 123.6(12) . 2_655
F301 P200 F302 74.6(10) 2_655 .
F301 P200 F302 86.0(7) . .
F303 P200 F302 110.8(7) . .
F303 P200 F302 94.2(7) 2_655 .
F201 P200 F302 91.4(6) . .
F201 P200 F302 103.6(5) 2_655 .
F301 P200 F302 86.0(7) 2_655 2_655
F301 P200 F302 74.6(10) . 2_655
F303 P200 F302 94.2(7) . 2_655
F303 P200 F302 110.8(7) 2_655 2_655
F201 P200 F302 103.6(5) . 2_655
F201 P200 F302 91.4(6) 2_655 2_655
F302 P200 F302 148.2(10) . 2_655
F301 P200 F203 107.0(9) 2_655 2_655
F301 P200 F203 87.9(6) . 2_655
F303 P200 F203 69.1(6) . 2_655
F303 P200 F203 91.8(6) 2_655 2_655
F201 P200 F203 86.3(5) . 2_655
F201 P200 F203 82.4(4) 2_655 2_655
F302 P200 F203 173.9(6) . 2_655
F302 P200 F203 28.3(5) 2_655 2_655
F301 P200 F203 87.9(6) 2_655 .
F301 P200 F203 107.0(9) . .
F303 P200 F203 91.8(6) . .
F303 P200 F203 69.1(6) 2_655 .
F201 P200 F203 82.4(4) . .
F201 P200 F203 86.3(5) 2_655 .
F302 P200 F203 28.3(5) . .
F302 P200 F203 173.9(6) 2_655 .
F203 P200 F203 156.1(7) 2_655 .
F301 P200 F202 10.8(8) 2_655 2_655
F301 P200 F202 95.5(10) . 2_655
F303 P200 F202 168.6(6) . 2_655
F303 P200 F202 98.5(6) 2_655 2_655
F201 P200 F202 161.5(6) . 2_655
F201 P200 F202 74.6(6) 2_655 2_655
F302 P200 F202 79.9(5) . 2_655
F302 P200 F202 77.3(5) 2_655 2_655
F203 P200 F202 100.7(5) 2_655 2_655
F203 P200 F202 96.6(4) . 2_655
F301 P200 F202 95.5(10) 2_655 .
F301 P200 F202 10.8(8) . .
F303 P200 F202 98.5(6) . .
F303 P200 F202 168.6(6) 2_655 .
F201 P200 F202 74.6(6) . .
F201 P200 F202 161.5(6) 2_655 .
F302 P200 F202 77.3(5) . .
F302 P200 F202 79.9(5) 2_655 .
F203 P200 F202 96.6(4) 2_655 .
F203 P200 F202 100.7(5) . .
F202 P200 F202 87.6(5) 2_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C01 N01 1.310(3) .
C01 N02 1.313(3) .
C01 H100 0.96(3) .
C02 N01 1.483(3) .
C02 C03 1.530(4) .
C02 H03A 0.9900 .
C02 H03B 0.9900 .
C03 N02 1.481(3) .
C03 H01A 0.9900 .
C03 H01B 0.9900 .
C04 C05 1.393(4) .
C04 C09 1.403(4) .
C04 N01 1.436(3) .
C05 C06 1.391(4) .
C05 H09 0.9500 .
C06 C07 1.370(6) .
C06 H08 0.9500 .
C07 C08 1.383(5) .
C07 H07 0.9500 .
C08 C09 1.407(4) .
C08 H06 0.9500 .
C09 P01 1.847(3) .
C10 C12 1.520(6) .
C10 C11 1.530(5) .
C10 P01 1.858(4) .
C10 H11 1.0000 .
C11 H10A 0.9800 .
C11 H10B 0.9800 .
C11 H10C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C14 1.514(8) .
C13 C15 1.538(7) .
C13 P01 1.848(4) .
C13 H13 1.0000 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C17 1.392(4) .
C16 C21 1.403(4) .
C16 N02 1.437(3) .
C17 C18 1.388(4) .
C17 H21 0.9500 .
C18 C19 1.372(4) .
C18 H20 0.9500 .
C19 C20 1.382(5) .
C19 H19 0.9500 .
C20 C21 1.404(4) .
C20 H18 0.9500 .
C21 P02 1.847(3) .
C22 C23 1.481(8) .
C22 C24 1.502(7) .
C22 P02 1.917(5) .
C22 H23 1.0000 .
C23 H22A 0.9800 .
C23 H22B 0.9800 .
C23 H22C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C27 1.400(11) .
C25 C26 1.556(8) .
C25 P02 1.852(5) .
C25 H25 1.0000 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9820 .
C27 H27B 0.9820 .
C27 H27C 0.9820 .
F201 P200 1.531(6) .
F202 P200 1.660(6) .
F203 P200 1.571(7) .
F301 P200 1.391(9) .
F302 P200 1.559(8) .
F303 P200 1.509(7) .
F401 P100 1.626(16) .
F402 P100 1.587(11) .
F403 P100 1.581(13) .
F501 P100 1.587(10) .
F502 P100 1.570(11) .
F503 P100 1.648(12) .
P100 F502 1.570(11) 7_655
P100 F403 1.581(13) 7_655
P100 F501 1.587(10) 7_655
P100 F402 1.587(11) 7_655
P100 F401 1.626(16) 7_655
P100 F503 1.648(12) 7_655
P200 F301 1.391(9) 2_655
P200 F303 1.509(7) 2_655
P200 F201 1.531(6) 2_655
P200 F302 1.559(8) 2_655
P200 F203 1.571(7) 2_655
P200 F202 1.660(6) 2_655
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
N01 C02 C03 N02 -5.7(3)
C09 C04 C05 C06 -0.5(4)
N01 C04 C05 C06 179.0(3)
C04 C05 C06 C07 -2.2(5)
C05 C06 C07 C08 2.4(5)
C06 C07 C08 C09 0.1(5)
C05 C04 C09 C08 2.8(4)
N01 C04 C09 C08 -176.7(3)
C05 C04 C09 P01 -173.3(2)
N01 C04 C09 P01 7.2(4)
C07 C08 C09 C04 -2.6(5)
C07 C08 C09 P01 173.5(3)
C21 C16 C17 C18 -1.0(4)
N02 C16 C17 C18 180.0(2)
C16 C17 C18 C19 -1.6(4)
C17 C18 C19 C20 1.7(5)
C18 C19 C20 C21 0.8(5)
C17 C16 C21 C20 3.3(4)
N02 C16 C21 C20 -177.7(3)
C17 C16 C21 P02 -173.4(2)
N02 C16 C21 P02 5.6(4)
C19 C20 C21 C16 -3.2(5)
C19 C20 C21 P02 173.6(3)
N02 C01 N01 C04 -178.4(2)
N02 C01 N01 C02 -2.5(3)
C05 C04 N01 C01 -131.7(3)
C09 C04 N01 C01 47.8(4)
C05 C04 N01 C02 52.9(4)
C09 C04 N01 C02 -127.6(3)
C03 C02 N01 C01 5.2(3)
C03 C02 N01 C04 -178.7(2)
N01 C01 N02 C16 179.9(2)
N01 C01 N02 C03 -1.6(3)
C17 C16 N02 C01 -139.9(3)
C21 C16 N02 C01 41.0(4)
C17 C16 N02 C03 41.7(4)
C21 C16 N02 C03 -137.3(3)
C02 C03 N02 C01 4.7(3)
C02 C03 N02 C16 -176.7(2)
C04 C09 P01 C13 -150.8(3)
C08 C09 P01 C13 33.4(3)
C04 C09 P01 C10 101.9(3)
C08 C09 P01 C10 -73.9(3)
C14 C13 P01 C09 64.4(4)
C15 C13 P01 C09 -173.7(3)
C14 C13 P01 C10 169.9(3)
C15 C13 P01 C10 -68.3(3)
C12 C10 P01 C09 60.0(3)
C11 C10 P01 C09 -67.7(3)
C12 C10 P01 C13 -47.3(3)
C11 C10 P01 C13 -175.0(3)
C16 C21 P02 C25 118.4(4)
C20 C21 P02 C25 -58.1(4)
C16 C21 P02 C22 -134.3(3)
C20 C21 P02 C22 49.1(3)
C27 C25 P02 C21 -48.7(7)
C26 C25 P02 C21 -178.9(5)
C27 C25 P02 C22 -151.9(7)
C26 C25 P02 C22 77.9(6)
C23 C22 P02 C21 59.3(4)
C24 C22 P02 C21 -171.3(6)
C23 C22 P02 C25 162.2(4)
C24 C22 P02 C25 -68.5(6)
