#------------------------------------------------------------------------------
#$Date: 2022-02-09 12:34:15 +0200 (Wed, 09 Feb 2022) $
#$Revision: 272880 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/45/8104560.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_8104560
loop_
_publ_author_name
'Liu, Xin-Ting'
'Nie, Xu-Liang'
'Chen, Shi-Shun'
'Wu, Su-Qin'
'Xiong, Wan-Ming'
_publ_section_title
;
 Crystal structure of
 1,1′-(methane-1,1-diyl)bis(3-propyl-1H-imidazol-3-ium)
 bis(hexafluoridophosphate), C13H22F12N4P2
;
_journal_issue                   6
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              1179
_journal_page_last               1182
_journal_paper_doi               10.1515/ncrs-2021-0269
_journal_volume                  236
_journal_year                    2021
_chemical_formula_moiety         'C13 H22 F12 N4 P2'
_chemical_formula_sum            'C13 H22 F12 N4 P2'
_chemical_formula_weight         524.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 116.2710(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.252(3)
_cell_length_b                   8.3297(9)
_cell_length_c                   23.268(2)
_cell_measurement_reflns_used    5368
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.2
_cell_measurement_theta_min      2.35
_cell_volume                     4388.7(8)
_computing_cell_refinement       'APEX2, SAINT and SADABS [1]'
_computing_data_collection       'APEX2, SAINT and SADABS [1]'
_computing_data_reduction        'APEX2, SAINT and SADABS [1]'
_computing_molecular_graphics    'Diamond 4.0 [4]'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014) [2,3]'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014) [2,3]'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014) [2,3]'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            31566
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.485
_exptl_absorpt_coefficient_mu    0.306
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_description       block
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details
;
 Flack x determined using 1462 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Crystallogr. B69 (2013) 249-259).
;
_refine_ls_extinction_coef       0.0019(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     820
_refine_ls_number_reflns         7703
_refine_ls_number_restraints     465
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0661
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1108P)²+3.2517P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1859
_refine_ls_wR_factor_ref         0.2191
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4784
_reflns_number_total             7703
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2021-0269_suppl.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8104560
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.938
_shelx_estimated_absorpt_t_max   0.967
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.0233(4) 0.8614(11) 0.9429(4) 0.172(3) Uani 1 1 d D . . . .
H1A H 1.045501 0.832878 0.919980 0.258 Uiso 1 1 calc R U . . .
H1B H 1.048723 0.913759 0.982282 0.258 Uiso 1 1 calc R U . . .
H1C H 0.991781 0.932652 0.917208 0.258 Uiso 1 1 calc R U . . .
C2 C 0.9988(3) 0.7176(10) 0.9569(3) 0.142(3) Uani 1 1 d D . . . .
H2A H 0.962792 0.743509 0.960221 0.170 Uiso 1 1 calc R U . . .
H2B H 1.026756 0.672069 0.997400 0.170 Uiso 1 1 calc R U . . .
C3 C 0.9859(3) 0.5989(8) 0.9038(2) 0.112(2) Uani 1 1 d D . . . .
H3A H 1.021212 0.582425 0.897996 0.135 Uiso 1 1 calc R U . . .
H3B H 0.975015 0.496822 0.915622 0.135 Uiso 1 1 calc R U . . .
C4 C 0.94188(18) 0.6862(5) 0.7902(2) 0.0626(10) Uani 1 1 d . . . . .
H4 H 0.976303 0.680672 0.785052 0.075 Uiso 1 1 calc R U . . .
C5 C 0.8807(2) 0.6746(6) 0.8319(2) 0.0770(13) Uani 1 1 d . . . . .
H5 H 0.865371 0.659753 0.861228 0.092 Uiso 1 1 calc R U . . .
C6 C 0.85070(19) 0.7198(6) 0.7710(2) 0.0739(12) Uani 1 1 d . . . . .
H6 H 0.810482 0.741909 0.749869 0.089 Uiso 1 1 calc R U . . .
C7 C 0.8763(2) 0.7748(5) 0.68021(19) 0.0708(12) Uani 1 1 d . . . . .
H7A H 0.849239 0.865082 0.667383 0.085 Uiso 1 1 calc R U . . .
H7B H 0.912365 0.808277 0.678539 0.085 Uiso 1 1 calc R U . . .
C8 C 0.7930(2) 0.6175(5) 0.6018(2) 0.0656(11) Uani 1 1 d . . . . .
H8 H 0.763104 0.681539 0.602427 0.079 Uiso 1 1 calc R U . . .
C9 C 0.8799(2) 0.5235(6) 0.6226(2) 0.0785(13) Uani 1 1 d . . . . .
H9 H 0.920686 0.511897 0.639862 0.094 Uiso 1 1 calc R U . . .
C10 C 0.8394(2) 0.4272(6) 0.5795(2) 0.0820(13) Uani 1 1 d . . . . .
H10 H 0.846830 0.335211 0.561697 0.098 Uiso 1 1 calc R U . . .
C11 C 0.7272(2) 0.4209(7) 0.5218(2) 0.1019(18) Uani 1 1 d D U . . .
H11A H 0.727840 0.394372 0.481529 0.122 Uiso 1 1 calc R U . . .
H11B H 0.696775 0.501273 0.513176 0.122 Uiso 1 1 calc R U . . .
C12 C 0.7122(4) 0.2729(10) 0.5487(4) 0.169(4) Uani 1 1 d D U . . .
H12A H 0.672004 0.242702 0.520017 0.203 Uiso 1 1 calc R U . . .
H12B H 0.737677 0.186841 0.547722 0.203 Uiso 1 1 calc R U . . .
C13 C 0.7169(4) 0.2807(12) 0.6127(4) 0.200(4) Uani 1 1 d D . . . .
H13A H 0.756553 0.309470 0.642173 0.300 Uiso 1 1 calc R U . . .
H13B H 0.707409 0.177857 0.624235 0.300 Uiso 1 1 calc R U . . .
H13C H 0.689983 0.359941 0.614189 0.300 Uiso 1 1 calc R U . . .
N1 N 0.93778(15) 0.6541(4) 0.84307(16) 0.0663(9) Uani 1 1 d . . . . .
N2 N 0.88943(14) 0.7277(4) 0.74541(14) 0.0544(8) Uani 1 1 d . . . . .
N3 N 0.85003(15) 0.6419(4) 0.63617(15) 0.0575(8) Uani 1 1 d . . . . .
N4 N 0.78511(16) 0.4880(5) 0.56651(15) 0.0681(9) Uani 1 1 d . . . . .
C14 C 0.8230(6) 0.0291(19) 0.8847(7) 0.156(5) Uani 0.533(11) 1 d D U P A 9
H14A H 0.815940 -0.044163 0.912347 0.234 Uiso 0.533(11) 1 calc R U P A 9
H14B H 0.833942 -0.030015 0.856135 0.234 Uiso 0.533(11) 1 calc R U P A 9
H14C H 0.854409 0.101101 0.910005 0.234 Uiso 0.533(11) 1 calc R U P A 9
C15 C 0.7690(6) 0.1219(19) 0.8471(8) 0.135(5) Uani 0.533(11) 1 d D U P A 9
H15A H 0.758140 0.175904 0.877289 0.162 Uiso 0.533(11) 1 calc R U P A 9
H15B H 0.737793 0.045561 0.823736 0.162 Uiso 0.533(11) 1 calc R U P A 9
C14' C 0.7618(7) 0.049(2) 0.8683(9) 0.132(5) Uani 0.467(11) 1 d D U P A 10
H14D H 0.784876 -0.008941 0.907230 0.198 Uiso 0.467(11) 1 calc R U P A 10
H14E H 0.731089 0.107133 0.872862 0.198 Uiso 0.467(11) 1 calc R U P A 10
H14F H 0.744407 -0.026094 0.833470 0.198 Uiso 0.467(11) 1 calc R U P A 10
C15' C 0.8007(6) 0.163(2) 0.8549(9) 0.147(5) Uani 0.467(11) 1 d D U P A 10
H15C H 0.818697 0.237933 0.890389 0.176 Uiso 0.467(11) 1 calc R U P A 10
H15D H 0.832038 0.104481 0.850931 0.176 Uiso 0.467(11) 1 calc R U P A 10
C16 C 0.7684(2) 0.2480(8) 0.7990(3) 0.114(2) Uani 1 1 d D . . . .
H16A H 0.802510 0.317970 0.818184 0.137 Uiso 0.533(11) 1 calc R U P A 9
H16B H 0.768349 0.197276 0.761411 0.137 Uiso 0.533(11) 1 calc R U P A 9
H16C H 0.760498 0.179132 0.762439 0.137 Uiso 0.467(11) 1 d R U P A 10
H16D H 0.796271 0.328141 0.798981 0.137 Uiso 0.467(11) 1 d R U P A 10
C17 C 0.7074(2) 0.4724(6) 0.8079(2) 0.0761(12) Uani 1 1 d . . . . .
H17 H 0.738302 0.527764 0.840028 0.091 Uiso 1 1 calc R U . . .
C18 C 0.6584(2) 0.2953(6) 0.7371(2) 0.0786(13) Uani 1 1 d . . . . .
H18 H 0.649047 0.204864 0.711005 0.094 Uiso 1 1 calc R U . . .
C19 C 0.6205(2) 0.4070(6) 0.7378(2) 0.0828(14) Uani 1 1 d . . . . .
H19 H 0.579942 0.408718 0.712066 0.099 Uiso 1 1 calc R U . . .
C20 C 0.6288(2) 0.6606(6) 0.7985(2) 0.0836(14) Uani 1 1 d . . . . .
H20A H 0.594849 0.698609 0.760711 0.100 Uiso 1 1 calc R U . . .
H20B H 0.658551 0.744262 0.812386 0.100 Uiso 1 1 calc R U . . .
C21 C 0.5565(2) 0.6177(5) 0.8410(2) 0.0699(12) Uani 1 1 d . . . . .
H21 H 0.523151 0.624970 0.801747 0.084 Uiso 1 1 calc R U . . .
C22 C 0.6470(2) 0.6110(6) 0.9134(2) 0.0824(14) Uani 1 1 d . . . . .
H22 H 0.688053 0.612743 0.933480 0.099 Uiso 1 1 calc R U . . .
C23 C 0.6117(2) 0.5916(6) 0.9414(2) 0.0789(13) Uani 1 1 d . . . . .
H23 H 0.623766 0.577504 0.985085 0.095 Uiso 1 1 calc R U . . .
C24 C 0.5021(3) 0.5878(11) 0.9065(3) 0.147(3) Uani 1 1 d D . . . .
H24A H 0.471960 0.643352 0.870088 0.176 Uiso 0.422(10) 1 calc R U P B 12
H24B H 0.490852 0.475423 0.900887 0.176 Uiso 0.422(10) 1 calc R U P B 12
H24C H 0.503016 0.494716 0.931969 0.176 Uiso 0.578(10) 1 d R U P B 11
H24D H 0.467088 0.582012 0.865762 0.176 Uiso 0.578(10) 1 d R U P B 11
C25 C 0.5016(6) 0.7467(15) 0.9406(8) 0.118(4) Uani 0.578(10) 1 d D U P B 11
H25A H 0.536603 0.748307 0.981471 0.141 Uiso 0.578(10) 1 calc R U P B 11
H25B H 0.505408 0.834161 0.915205 0.141 Uiso 0.578(10) 1 calc R U P B 11
C26 C 0.4491(5) 0.7829(15) 0.9534(5) 0.124(4) Uani 0.578(10) 1 d D U P B 11
H26A H 0.454764 0.884628 0.974718 0.186 Uiso 0.578(10) 1 calc R U P B 11
H26B H 0.413888 0.786586 0.913549 0.186 Uiso 0.578(10) 1 calc R U P B 11
H26C H 0.445232 0.700320 0.980134 0.186 Uiso 0.578(10) 1 calc R U P B 11
C25' C 0.4975(9) 0.8161(17) 0.9494(11) 0.109(4) Uani 0.422(10) 1 d D U P B 12
H25C H 0.492556 0.873449 0.982521 0.164 Uiso 0.422(10) 1 calc R U P B 12
H25D H 0.535349 0.841429 0.951369 0.164 Uiso 0.422(10) 1 calc R U P B 12
H25E H 0.466937 0.846860 0.908350 0.164 Uiso 0.422(10) 1 calc R U P B 12
C26' C 0.4938(9) 0.6378(17) 0.9589(8) 0.136(4) Uani 0.422(10) 1 d D U P B 12
H26D H 0.524936 0.600550 0.999226 0.163 Uiso 0.422(10) 1 calc R U P B 12
H26E H 0.455623 0.606052 0.955641 0.163 Uiso 0.422(10) 1 calc R U P B 12
N5 N 0.71300(16) 0.3392(5) 0.78178(17) 0.0711(10) Uani 1 1 d . . . . .
N6 N 0.65214(16) 0.5170(4) 0.78272(16) 0.0646(9) Uani 1 1 d . . . . .
N7 N 0.61133(16) 0.6278(4) 0.84918(15) 0.0615(8) Uani 1 1 d . . . . .
N8 N 0.55593(16) 0.5959(4) 0.89612(17) 0.0695(9) Uani 1 1 d . . . . .
F1 F 0.6093(10) 0.706(3) 0.6353(10) 0.139(6) Uani 0.447(11) 1 d D U P C 3
F2 F 0.7246(7) 0.901(2) 0.6735(8) 0.136(5) Uani 0.447(11) 1 d . U P C 3
F3 F 0.6922(6) 0.8243(18) 0.7305(5) 0.131(4) Uani 0.447(11) 1 d . U P C 3
F4 F 0.6587(8) 0.7785(19) 0.5873(6) 0.145(4) Uani 0.447(11) 1 d D U P C 3
F5 F 0.6405(6) 0.9704(11) 0.6423(9) 0.121(4) Uani 0.447(11) 1 d . U P C 3
F6 F 0.6991(10) 0.638(2) 0.6720(9) 0.129(5) Uani 0.447(11) 1 d . U P C 3
F1' F 0.6114(7) 0.739(2) 0.6580(7) 0.124(4) Uani 0.553(11) 1 d . U P C 4
F2' F 0.7238(5) 0.8658(15) 0.6497(6) 0.104(3) Uani 0.553(11) 1 d . U P C 4
F3' F 0.6642(6) 0.9012(18) 0.7032(6) 0.171(4) Uani 0.553(11) 1 d . U P C 4
F4' F 0.6597(7) 0.6967(15) 0.5914(7) 0.158(4) Uani 0.553(11) 1 d . U P C 4
F5' F 0.6257(4) 0.9306(14) 0.5993(5) 0.120(3) Uani 0.553(11) 1 d . U P C 4
F6' F 0.7047(6) 0.6669(17) 0.6961(6) 0.127(5) Uani 0.553(11) 1 d . U P C 4
P1 P 0.66619(5) 0.80208(14) 0.65239(6) 0.0683(4) Uani 1 1 d . . . . .
F7 F 0.9228(2) 0.1680(6) 0.7031(2) 0.1183(15) Uani 0.824(4) 1 d . U P D 5
F8 F 0.9298(3) 0.2390(8) 0.8382(2) 0.1333(18) Uani 0.824(4) 1 d D U P D 5
F9 F 0.88119(17) 0.3454(4) 0.7441(2) 0.1093(14) Uani 0.824(4) 1 d D U P D 5
F10 F 0.9718(3) 0.0603(8) 0.7968(3) 0.140(2) Uani 0.824(4) 1 d . U P D 5
F11 F 0.9792(2) 0.3228(6) 0.7852(4) 0.131(2) Uani 0.824(4) 1 d . U P D 5
F12 F 0.8731(2) 0.0855(5) 0.7545(3) 0.1161(18) Uani 0.824(4) 1 d . U P D 5
F7' F 0.8755(11) 0.142(3) 0.7191(14) 0.136(7) Uani 0.176(4) 1 d D U P D 6
F8' F 0.9817(11) 0.247(3) 0.8387(11) 0.149(6) Uani 0.176(4) 1 d D U P D 6
F9' F 0.8992(11) 0.316(3) 0.8052(16) 0.124(6) Uani 0.176(4) 1 d D U P D 6
F10' F 0.9640(12) 0.066(4) 0.7629(14) 0.110(6) Uani 0.176(4) 1 d D U P D 6
F11' F 0.9492(12) 0.311(3) 0.7399(14) 0.123(6) Uani 0.176(4) 1 d . U P D 6
F12' F 0.9113(11) 0.071(3) 0.8121(13) 0.120(5) Uani 0.176(4) 1 d . U P D 6
P2 P 0.92685(5) 0.20252(13) 0.77207(7) 0.0711(4) Uani 1 1 d D . . . .
F13 F 0.5595(17) 0.157(6) 0.7765(15) 0.124(7) Uani 0.135(6) 1 d . U P E 7
F14 F 0.5868(17) 0.065(5) 0.9123(14) 0.120(7) Uani 0.135(6) 1 d . U P E 7
F15 F 0.6141(19) 0.242(5) 0.8845(18) 0.116(8) Uani 0.135(6) 1 d . U P E 7
F16 F 0.534(2) -0.027(6) 0.806(2) 0.135(9) Uani 0.135(6) 1 d . U P E 7
F17 F 0.6238(13) 0.015(4) 0.845(2) 0.118(6) Uani 0.135(6) 1 d . U P E 7
F18 F 0.5156(14) 0.196(5) 0.8303(19) 0.126(7) Uani 0.135(6) 1 d . U P E 7
F13' F 0.5807(2) 0.0497(8) 0.7857(2) 0.1219(17) Uani 0.865(6) 1 d . U P E 8
F14' F 0.5630(2) 0.1804(8) 0.9025(2) 0.1348(18) Uani 0.865(6) 1 d . U P E 8
F15' F 0.6276(2) 0.2289(7) 0.8642(2) 0.1068(16) Uani 0.865(6) 1 d . U P E 8
F16' F 0.5171(2) 0.0001(8) 0.8234(3) 0.128(2) Uani 0.865(6) 1 d . U P E 8
F17' F 0.6126(3) -0.0216(5) 0.8882(3) 0.145(2) Uani 0.865(6) 1 d . U P E 8
F18' F 0.5325(3) 0.2504(5) 0.8003(2) 0.132(2) Uani 0.865(6) 1 d . U P E 8
P3 P 0.57248(5) 0.11384(14) 0.84525(5) 0.0674(4) Uani 1 1 d . . . . .
F19 F 0.7961(3) 0.6555(9) 0.9238(3) 0.134(3) Uani 0.654(7) 1 d . U P F 1
F20 F 0.8686(3) 0.4915(14) 1.0575(3) 0.153(3) Uani 0.654(7) 1 d . U P F 1
F21 F 0.8765(4) 0.5108(12) 0.9676(4) 0.149(3) Uani 0.654(7) 1 d . U P F 1
F22 F 0.7891(3) 0.6422(13) 1.0153(5) 0.144(3) Uani 0.654(7) 1 d . U P F 1
F23 F 0.7910(6) 0.4223(15) 0.9654(8) 0.119(4) Uani 0.654(7) 1 d . U P F 1
F24 F 0.8701(6) 0.7226(15) 1.0142(5) 0.164(4) Uani 0.654(7) 1 d . U P F 1
F19A F 0.8416(8) 0.554(2) 0.9355(6) 0.132(4) Uani 0.346(7) 1 d . U P F 2
F20A F 0.8151(8) 0.557(2) 1.0520(6) 0.134(4) Uani 0.346(7) 1 d . U P F 2
F21A F 0.8651(6) 0.4034(14) 1.0163(9) 0.135(4) Uani 0.346(7) 1 d D U P F 2
F22A F 0.7889(6) 0.7081(16) 0.9717(10) 0.144(5) Uani 0.346(7) 1 d . U P F 2
F23A F 0.7746(9) 0.454(4) 0.9575(16) 0.104(5) Uani 0.346(7) 1 d D U P F 2
F24A F 0.8858(8) 0.662(3) 1.0380(10) 0.138(6) Uani 0.346(7) 1 d . U P F 2
P4 P 0.83213(5) 0.56915(16) 0.99287(5) 0.0728(4) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C1 C2 C3 108.5(6) . .
C1 C2 H2A 110.0 . .
C3 C2 H2A 110.0 . .
C1 C2 H2B 110.0 . .
C3 C2 H2B 110.0 . .
H2A C2 H2B 108.4 . .
N1 C3 C2 111.8(5) . .
N1 C3 H3A 109.3 . .
C2 C3 H3A 109.3 . .
N1 C3 H3B 109.3 . .
C2 C3 H3B 109.3 . .
H3A C3 H3B 107.9 . .
N1 C4 N2 109.1(4) . .
N1 C4 H4 125.4 . .
N2 C4 H4 125.4 . .
C6 C5 N1 107.2(4) . .
C6 C5 H5 126.4 . .
N1 C5 H5 126.4 . .
C5 C6 N2 107.5(4) . .
C5 C6 H6 126.3 . .
N2 C6 H6 126.3 . .
N3 C7 N2 110.6(3) . .
N3 C7 H7A 109.5 . .
N2 C7 H7A 109.5 . .
N3 C7 H7B 109.5 . .
N2 C7 H7B 109.5 . .
H7A C7 H7B 108.1 . .
N3 C8 N4 109.2(4) . .
N3 C8 H8 125.4 . .
N4 C8 H8 125.4 . .
C10 C9 N3 106.8(4) . .
C10 C9 H9 126.6 . .
N3 C9 H9 126.6 . .
C9 C10 N4 107.8(4) . .
C9 C10 H10 126.1 . .
N4 C10 H10 126.1 . .
N4 C11 C12 111.6(5) . .
N4 C11 H11A 109.3 . .
C12 C11 H11A 109.3 . .
N4 C11 H11B 109.3 . .
C12 C11 H11B 109.3 . .
H11A C11 H11B 108.0 . .
C13 C12 C11 118.2(7) . .
C13 C12 H12A 107.8 . .
C11 C12 H12A 107.8 . .
C13 C12 H12B 107.8 . .
C11 C12 H12B 107.8 . .
H12A C12 H12B 107.1 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C4 N1 C5 108.3(4) . .
C4 N1 C3 126.3(4) . .
C5 N1 C3 125.3(4) . .
C4 N2 C6 107.9(3) . .
C4 N2 C7 125.5(4) . .
C6 N2 C7 126.5(4) . .
C8 N3 C9 108.4(4) . .
C8 N3 C7 125.5(4) . .
C9 N3 C7 126.1(4) . .
C8 N4 C10 107.8(4) . .
C8 N4 C11 125.3(4) . .
C10 N4 C11 126.9(4) . .
C15 C14 H14A 109.5 . .
C15 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C15 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C14 C15 C16 120.1(11) . .
C14 C15 H15A 107.3 . .
C16 C15 H15A 107.3 . .
C14 C15 H15B 107.3 . .
C16 C15 H15B 107.3 . .
H15A C15 H15B 106.9 . .
C15' C14' H14D 109.5 . .
C15' C14' H14E 109.5 . .
H14D C14' H14E 109.5 . .
C15' C14' H14F 109.5 . .
H14D C14' H14F 109.5 . .
H14E C14' H14F 109.5 . .
C16 C15' C14' 110.6(11) . .
C16 C15' H15C 109.5 . .
C14' C15' H15C 109.5 . .
C16 C15' H15D 109.5 . .
C14' C15' H15D 109.5 . .
H15C C15' H15D 108.1 . .
C15' C16 N5 127.4(9) . .
N5 C16 C15 104.5(6) . .
N5 C16 H16A 110.8 . .
C15 C16 H16A 110.8 . .
N5 C16 H16B 110.8 . .
C15 C16 H16B 110.8 . .
H16A C16 H16B 108.9 . .
C15' C16 H16C 109.3 . .
N5 C16 H16C 105.3 . .
C15' C16 H16D 102.9 . .
N5 C16 H16D 104.2 . .
H16C C16 H16D 106.0 . .
N5 C17 N6 110.4(4) . .
N5 C17 H17 124.8 . .
N6 C17 H17 124.8 . .
C19 C18 N5 107.0(4) . .
C19 C18 H18 126.5 . .
N5 C18 H18 126.5 . .
C18 C19 N6 107.4(4) . .
C18 C19 H19 126.3 . .
N6 C19 H19 126.3 . .
N6 C20 N7 110.7(3) . .
N6 C20 H20A 109.5 . .
N7 C20 H20A 109.5 . .
N6 C20 H20B 109.5 . .
N7 C20 H20B 109.5 . .
H20A C20 H20B 108.1 . .
N8 C21 N7 109.6(4) . .
N8 C21 H21 125.2 . .
N7 C21 H21 125.2 . .
C23 C22 N7 106.8(4) . .
C23 C22 H22 126.6 . .
N7 C22 H22 126.6 . .
C22 C23 N8 108.2(4) . .
C22 C23 H23 125.9 . .
N8 C23 H23 125.9 . .
C26' C24 N8 129.3(10) . .
N8 C24 C25 105.1(6) . .
C26' C24 H24A 104.9 . .
N8 C24 H24A 104.9 . .
C26' C24 H24B 104.9 . .
N8 C24 H24B 104.9 . .
H24A C24 H24B 105.8 . .
N8 C24 H24C 111.2 . .
C25 C24 H24C 111.9 . .
N8 C24 H24D 110.4 . .
C25 C24 H24D 109.4 . .
H24C C24 H24D 108.8 . .
C26 C25 C24 118.6(9) . .
C26 C25 H25A 107.7 . .
C24 C25 H25A 107.7 . .
C26 C25 H25B 107.7 . .
C24 C25 H25B 107.7 . .
H25A C25 H25B 107.1 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C26' C25' H25C 109.5 . .
C26' C25' H25D 109.5 . .
H25C C25' H25D 109.5 . .
C26' C25' H25E 109.5 . .
H25C C25' H25E 109.5 . .
H25D C25' H25E 109.5 . .
C24 C26' C25' 97.1(11) . .
C24 C26' H26D 112.3 . .
C25' C26' H26D 112.3 . .
C24 C26' H26E 112.3 . .
C25' C26' H26E 112.3 . .
H26D C26' H26E 109.9 . .
C17 N5 C18 107.6(4) . .
C17 N5 C16 126.6(5) . .
C18 N5 C16 125.8(5) . .
C17 N6 C19 107.6(4) . .
C17 N6 C20 126.5(4) . .
C19 N6 C20 125.9(4) . .
C21 N7 C22 107.1(4) . .
C21 N7 C20 124.9(4) . .
C22 N7 C20 127.9(4) . .
C21 N8 C23 108.3(4) . .
C21 N8 C24 125.2(4) . .
C23 N8 C24 126.4(4) . .
F4 P1 F5 96.5(7) . .
F4 P1 F1 89.1(10) . .
F5 P1 F1 98.9(11) . .
F3' P1 F1' 76.8(8) . .
F3' P1 F6' 96.7(7) . .
F1' P1 F6' 91.2(9) . .
F4 P1 F6 89.6(8) . .
F5 P1 F6 172.0(9) . .
F1 P1 F6 86.3(13) . .
F4 P1 F2 93.8(9) . .
F5 P1 F2 80.9(9) . .
F1 P1 F2 177.0(9) . .
F6 P1 F2 93.6(11) . .
F3' P1 F2' 101.8(6) . .
F1' P1 F2' 177.6(7) . .
F6' P1 F2' 87.0(7) . .
F3' P1 F5' 90.4(6) . .
F1' P1 F5' 90.2(8) . .
F6' P1 F5' 172.9(7) . .
F2' P1 F5' 91.7(5) . .
F3' P1 F4' 172.9(7) . .
F1' P1 F4' 98.2(8) . .
F6' P1 F4' 88.4(7) . .
F2' P1 F4' 83.4(7) . .
F5' P1 F4' 84.5(6) . .
F4 P1 F3 165.7(9) . .
F5 P1 F3 90.1(7) . .
F1 P1 F3 102.4(9) . .
F6 P1 F3 82.8(7) . .
F2 P1 F3 74.6(8) . .
F7' P2 F11' 100.9(18) . .
F7' P2 F10' 89.7(14) . .
F11' P2 F10' 89.2(15) . .
F7' P2 F9' 101.9(16) . .
F11' P2 F9' 104.1(16) . .
F10' P2 F9' 160.2(17) . .
F8 P2 F10 94.4(4) . .
F8 P2 F12 92.1(3) . .
F10 P2 F12 91.6(4) . .
F8 P2 F11 90.9(3) . .
F10 P2 F11 90.0(4) . .
F12 P2 F11 176.4(4) . .
F8 P2 F9 88.1(3) . .
F10 P2 F9 177.5(3) . .
F12 P2 F9 88.4(3) . .
F11 P2 F9 89.9(3) . .
F8 P2 F7 178.7(3) . .
F10 P2 F7 86.9(3) . .
F12 P2 F7 87.9(3) . .
F11 P2 F7 89.1(3) . .
F9 P2 F7 90.6(3) . .
F7' P2 F12' 84.1(15) . .
F11' P2 F12' 171.7(14) . .
F10' P2 F12' 84.2(14) . .
F9' P2 F12' 81.1(14) . .
F7' P2 F8' 169.8(19) . .
F11' P2 F8' 89.3(15) . .
F10' P2 F8' 89.3(13) . .
F9' P2 F8' 76.5(14) . .
F12' P2 F8' 85.7(17) . .
F18 P3 F15 99(2) . .
F18 P3 F14 98(2) . .
F15 P3 F14 77.1(19) . .
F18 P3 F13 85(2) . .
F15 P3 F13 104(2) . .
F14 P3 F13 177(3) . .
F18 P3 F17 167.2(19) . .
F15 P3 F17 91(2) . .
F14 P3 F17 92(2) . .
F13 P3 F17 85(2) . .
F18 P3 F16 86(2) . .
F15 P3 F16 175(2) . .
F14 P3 F16 102(2) . .
F13 P3 F16 76(2) . .
F17 P3 F16 84(2) . .
F17' P3 F14' 90.7(3) . .
F17' P3 F18' 178.4(4) . .
F14' P3 F18' 90.9(3) . .
F17' P3 F16' 90.3(3) . .
F14' P3 F16' 92.2(3) . .
F18' P3 F16' 90.2(3) . .
F17' P3 F13' 91.0(4) . .
F14' P3 F13' 178.3(3) . .
F18' P3 F13' 87.5(3) . .
F16' P3 F13' 87.5(3) . .
F17' P3 F15' 91.0(3) . .
F14' P3 F15' 89.8(3) . .
F18' P3 F15' 88.5(3) . .
F16' P3 F15' 177.6(3) . .
F13' P3 F15' 90.4(3) . .
F19A P4 F24A 102.7(12) . .
F19A P4 F22A 98.9(10) . .
F24A P4 F22A 97.5(10) . .
F20 P4 F22 92.5(5) . .
F20 P4 F24 90.9(5) . .
F22 P4 F24 89.7(7) . .
F20 P4 F23 94.2(7) . .
F22 P4 F23 90.4(7) . .
F24 P4 F23 174.8(7) . .
F20 P4 F21 91.0(5) . .
F22 P4 F21 174.5(6) . .
F24 P4 F21 86.1(7) . .
F23 P4 F21 93.5(7) . .
F19A P4 F21A 88.0(10) . .
F24A P4 F21A 91.9(9) . .
F22A P4 F21A 166.7(8) . .
F19A P4 F20A 169.8(7) . .
F24A P4 F20A 86.3(11) . .
F22A P4 F20A 84.3(9) . .
F21A P4 F20A 87.0(9) . .
F20 P4 F19 177.2(4) . .
F22 P4 F19 89.4(5) . .
F24 P4 F19 87.0(4) . .
F23 P4 F19 87.8(6) . .
F21 P4 F19 86.9(4) . .
F19A P4 F23A 87.6(15) . .
F24A P4 F23A 168.3(16) . .
F22A P4 F23A 86.2(11) . .
F21A P4 F23A 82.8(10) . .
F20A P4 F23A 83.0(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.449(7) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 C3 1.501(7) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 N1 1.471(6) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 N1 1.306(5) .
C4 N2 1.319(5) .
C4 H4 0.9300 .
C5 C6 1.332(6) .
C5 N1 1.358(5) .
C5 H5 0.9300 .
C6 N2 1.353(5) .
C6 H6 0.9300 .
C7 N3 1.454(5) .
C7 N2 1.456(5) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 N3 1.317(5) .
C8 N4 1.317(5) .
C8 H8 0.9300 .
C9 C10 1.337(6) .
C9 N3 1.361(5) .
C9 H9 0.9300 .
C10 N4 1.363(6) .
C10 H10 0.9300 .
C11 N4 1.479(6) .
C11 C12 1.504(7) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.441(7) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 C15 1.472(9) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 C16 1.531(8) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C14' C15' 1.501(5) .
C14' H14D 0.9600 .
C14' H14E 0.9600 .
C14' H14F 0.9600 .
C15' C16 1.384(13) .
C15' H15C 0.9700 .
C15' H15D 0.9700 .
C16 N5 1.483(6) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C16 H16C 0.9700 .
C16 H16D 0.9700 .
C17 N5 1.303(6) .
C17 N6 1.305(5) .
C17 H17 0.9300 .
C18 C19 1.339(6) .
C18 N5 1.360(5) .
C18 H18 0.9300 .
C19 N6 1.353(5) .
C19 H19 0.9300 .
C20 N6 1.452(5) .
C20 N7 1.455(5) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 N8 1.302(5) .
C21 N7 1.314(5) .
C21 H21 0.9300 .
C22 C23 1.327(6) .
C22 N7 1.368(5) .
C22 H22 0.9300 .
C23 N8 1.335(5) .
C23 H23 0.9300 .
C24 C26' 1.390(14) .
C24 N8 1.483(6) .
C24 C25 1.547(8) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C24 H24C 0.9700 .
C24 H24D 0.9700 .
C25 C26 1.512(5) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C25' C26' 1.511(5) .
C25' H25C 0.9600 .
C25' H25D 0.9600 .
C25' H25E 0.9600 .
C26' H26D 0.9700 .
C26' H26E 0.9700 .
F1 P1 1.54(2) .
F2 P1 1.567(16) .
F3 P1 1.646(10) .
F4 P1 1.454(12) .
F5 P1 1.519(9) .
F6 P1 1.560(17) .
F1' P1 1.539(15) .
F2' P1 1.575(11) .
F3' P1 1.461(9) .
F4' P1 1.614(12) .
F5' P1 1.613(7) .
F6' P1 1.540(12) .
F7 P2 1.588(4) .
F8 P2 1.539(4) .
F9 P2 1.583(4) .
F10 P2 1.564(6) .
F11 P2 1.578(4) .
F12 P2 1.570(4) .
F7' P2 1.43(2) .
F8' P2 1.600(16) .
F9' P2 1.563(16) .
F10' P2 1.55(3) .
F11' P2 1.44(2) .
F12' P2 1.595(18) .
F13 P3 1.53(3) .
F14 P3 1.49(3) .
F15 P3 1.49(4) .
F16 P3 1.54(4) .
F17 P3 1.53(3) .
F18 P3 1.49(3) .
F13' P3 1.583(4) .
F14' P3 1.557(4) .
F15' P3 1.584(5) .
F16' P3 1.576(5) .
F17' P3 1.550(4) .
F18' P3 1.572(4) .
F19 P4 1.622(5) .
F20 P4 1.517(5) .
F21 P4 1.555(6) .
F22 P4 1.525(6) .
F23 P4 1.548(13) .
F24 P4 1.543(12) .
F19A P4 1.461(11) .
F20A P4 1.617(11) .
F21A P4 1.579(11) .
F22A P4 1.515(12) .
F23A P4 1.63(3) .
F24A P4 1.51(2) .
