#------------------------------------------------------------------------------
#$Date: 2019-11-26 04:19:25 +0200 (Tue, 26 Nov 2019) $
#$Revision: 242590 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/26/4132643.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_4132643
loop_
_publ_author_name
'Liu, Zhichang'
'Frasconi, Marco'
'Liu, Wei-Guang'
'Zhang, Yu'
'Dyar, Scott M.'
'Shen, Dengke'
'Sarjeant, Amy A.'
'Goddard, 3rd, William A'
'Wasielewski, Michael R.'
'Stoddart, J. Fraser'
_publ_section_title
;
 Mixed-Valence Superstructure Assembled from a Mixed-Valence Host-Guest
 Complex.
;
_journal_issue                   30
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9387
_journal_page_last               9391
_journal_paper_doi               10.1021/jacs.8b05322
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety
'6(C36 H32 N4), 3(C12 H14 N2), 2(F6 P), 6(C2 H3 N)'
_chemical_formula_sum            'C264 H252 F12 N36 P2'
_chemical_formula_weight         4218.94
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2012-12-03
_audit_creation_method
;
  Olex2 1.2
  (compiled Nov  5 2012 18:25:38, GUI svn.r4372)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   33.494(3)
_cell_length_b                   33.494(3)
_cell_length_c                   17.2240(17)
_cell_measurement_reflns_used    9849
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.44
_cell_measurement_theta_min      2.64
_cell_volume                     16734(3)
_computing_cell_refinement       'SAINT V7.23A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2.1-4 (Bruker, 2007)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
XM, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.901
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'MX optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 0.901
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            32335
_diffrn_reflns_point_group_measured_fraction_full 0.901
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.440
_diffrn_reflns_theta_max         62.350
_diffrn_reflns_theta_min         4.573
_diffrn_source                   microsource
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.786
_exptl_absorpt_correction_T_max  0.7378
_exptl_absorpt_correction_T_min  0.6422
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0748 before and 0.0585 after correction.
The Ratio of minimum to maximum transmission is 0.8704.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_description       block
_exptl_crystal_F_000             6678
_exptl_crystal_size_max          0.161
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.086
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         5902
_refine_ls_number_restraints     189
_refine_ls_restrained_S_all      2.172
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.1061P)²+22.8543P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1722
_refine_ls_wR_factor_ref         0.1809
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5081
_reflns_number_total             5902
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b05322_si_001.cif
_cod_data_source_block           n2314
_cod_original_cell_volume        16734(4)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4132643
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  H9 of C9, H10 of C10, {H11A,H11B} of C11, H8 of C8, H4 of C4, H5 of C5, H2
  of C2, H1 of C1, H7 of C7, H34 of C34, H35 of C35, {H36A,H36B} of C36, H37 of
  C37, H38 of C38, H40 of C40, H41 of C41, H32 of C32, H31 of C31, {H29A,H29B}
  of C29, H28 of C28, H27 of C27, H26 of C26, H25 of C25, H23 of C23, H22 of
  C22, H20 of C20, H19 of C19, {H18A,H18B} of C18, H17 of C17, H16 of C16, H14
  of C14, H13 of C13
 At 1.5 times of:
  {H2SA,H2SB,H2SC} of C2S, {H42A,H42B,H42C} of C42
2. Restrained distances
 F8-F4 ~ F8-F3 ~ F8-F7 ~ F8-F2 ~ F4-F5 ~ F4-F3 ~ F4-F2 ~ F5-F3 ~ F5-F7 ~ F5-F2
 ~ F3-F7 ~ F7-F2 ~ F8-F5 ~ F4-F7 ~ F3-F2
 with sigma of 0.04
 P2-F8 ~ P2-F4 ~ P2-F5 ~ P2-F3 ~ P2-F7 ~ P2-F2
 with sigma of 0.02
3. Rigid bond restraints
 P2, F2, F3, F4, F5, F7, F8
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
P2 ~ F2 ~ F3 ~ F4 ~ F5 ~ F7 ~ F8: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
5. Others
 Fixed Sof: P2(0.16667) F2(0.16667) F3(0.16667) F4(0.16667) F5(0.16667)
 F7(0.16667) F8(0.16667)
6.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C18(H18A,H18B), C29(H29A,H29B), C36(H36A,H36B)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13),
 C14(H14), C16(H16), C17(H17), C19(H19), C20(H20), C22(H22), C23(H23), C25(H25),
  C26(H26), C27(H27), C28(H28), C31(H31), C32(H32), C34(H34), C35(H35),
 C37(H37), C38(H38), C40(H40), C41(H41)
6.c Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C), C2S(H2SA,H2SB,H2SC)
;
_shelx_estimated_absorpt_t_max   0.935
_shelx_estimated_absorpt_t_min   0.884
_shelxl_version_number           2012-6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
N1 N -0.11255(6) -0.16481(6) 0.03306(10) 0.0377(4) Uani 1 1 d . . . . .
N2 N -0.18135(6) -0.35757(7) -0.21900(10) 0.0398(4) Uani 1 1 d . . . . .
N3 N -0.06350(7) -0.41730(7) 0.03759(10) 0.0441(5) Uani 1 1 d . . . . .
N4 N -0.00120(6) -0.22912(6) 0.29785(10) 0.0402(5) Uani 1 1 d . . . . .
C1 C -0.15481(7) -0.20474(8) 0.04025(13) 0.0379(5) Uani 1 1 d . . . . .
H1 H -0.1745 -0.2070 0.0818 0.046 Uiso 1 1 calc R U . . .
C2 C -0.16912(8) -0.24022(8) -0.00876(12) 0.0383(5) Uani 1 1 d . . . . .
H2 H -0.1989 -0.2663 -0.0013 0.046 Uiso 1 1 calc R U . . .
C3 C -0.14123(7) -0.24073(7) -0.07288(11) 0.0340(5) Uani 1 1 d . . . . .
C4 C -0.09776(7) -0.19754(8) -0.07947(12) 0.0374(5) Uani 1 1 d . . . . .
H4 H -0.0778 -0.1937 -0.1216 0.045 Uiso 1 1 calc R U . . .
C5 C -0.08475(7) -0.16297(8) -0.02834(12) 0.0379(5) Uani 1 1 d . . . . .
H5 H -0.0554 -0.1362 -0.0344 0.045 Uiso 1 1 calc R U . . .
C6 C -0.15447(7) -0.27814(7) -0.12156(11) 0.0340(5) Uani 1 1 d . . . . .
C7 C -0.19584(7) -0.32252(8) -0.10905(12) 0.0361(5) Uani 1 1 d . . . . .
H7 H -0.2157 -0.3255 -0.0673 0.043 Uiso 1 1 calc R U . . .
C8 C -0.20705(8) -0.35927(8) -0.15399(12) 0.0380(5) Uani 1 1 d . . . . .
H8 H -0.2336 -0.3877 -0.1411 0.046 Uiso 1 1 calc R U . . .
C9 C -0.14160(8) -0.31568(8) -0.23306(12) 0.0393(5) Uani 1 1 d . . . . .
H9 H -0.1226 -0.3137 -0.2756 0.047 Uiso 1 1 calc R U . . .
C10 C -0.12856(8) -0.27777(8) -0.18967(12) 0.0369(5) Uani 1 1 d . . . . .
H10 H -0.1016 -0.2499 -0.2039 0.044 Uiso 1 1 calc R U . . .
C11 C -0.18316(8) -0.40043(9) -0.24387(12) 0.0435(6) Uani 1 1 d . . . . .
H11A H -0.1698 -0.3961 -0.2966 0.052 Uiso 1 1 calc R U . . .
H11B H -0.2158 -0.4254 -0.2466 0.052 Uiso 1 1 calc R U . . .
C12 C -0.15724(8) -0.41488(8) -0.18950(12) 0.0402(5) Uani 1 1 d . . . . .
C13 C -0.18033(9) -0.44881(10) -0.13364(14) 0.0530(6) Uani 1 1 d . . . . .
H13 H -0.2130 -0.4640 -0.1307 0.064 Uiso 1 1 calc R U . . .
C14 C -0.15601(10) -0.46059(10) -0.08220(14) 0.0547(7) Uani 1 1 d . . . . .
H14 H -0.1723 -0.4838 -0.0444 0.066 Uiso 1 1 calc R U . . .
C15 C -0.10825(9) -0.43895(8) -0.08503(12) 0.0426(6) Uani 1 1 d . . . . .
C16 C -0.08544(9) -0.40569(9) -0.14192(12) 0.0433(5) Uani 1 1 d . . . . .
H16 H -0.0528 -0.3909 -0.1456 0.052 Uiso 1 1 calc R U . . .
C17 C -0.10965(8) -0.39392(8) -0.19314(12) 0.0412(5) Uani 1 1 d . . . . .
H17 H -0.0934 -0.3711 -0.2315 0.049 Uiso 1 1 calc R U . . .
C18 C -0.08151(10) -0.45020(9) -0.02651(13) 0.0492(6) Uani 1 1 d . . . . .
H18A H -0.1019 -0.4815 -0.0054 0.059 Uiso 1 1 calc R U . . .
H18B H -0.0555 -0.4505 -0.0532 0.059 Uiso 1 1 calc R U . . .
C19 C -0.02454(8) -0.37466(9) 0.02676(13) 0.0455(6) Uani 1 1 d . . . . .
H19 H -0.0058 -0.3703 -0.0174 0.055 Uiso 1 1 calc R U . . .
C20 C -0.01197(8) -0.33922(9) 0.07559(12) 0.0421(5) Uani 1 1 d . . . . .
H20 H 0.0160 -0.3113 0.0661 0.050 Uiso 1 1 calc R U . . .
C21 C -0.03964(7) -0.34193(8) 0.14274(12) 0.0367(5) Uani 1 1 d . . . . .
C22 C -0.08221(8) -0.38604(8) 0.14747(12) 0.0376(5) Uani 1 1 d . . . . .
H22 H -0.1035 -0.3905 0.1876 0.045 Uiso 1 1 calc R U . . .
C23 C -0.09277(8) -0.42068(8) 0.09770(12) 0.0409(5) Uani 1 1 d . . . . .
H23 H -0.1213 -0.4485 0.1037 0.049 Uiso 1 1 calc R U . . .
C24 C -0.02699(7) -0.30608(8) 0.19446(12) 0.0366(5) Uani 1 1 d . . . . .
C25 C 0.01645(8) -0.26299(8) 0.18975(13) 0.0414(5) Uani 1 1 d . . . . .
H25 H 0.0380 -0.2598 0.1510 0.050 Uiso 1 1 calc R U . . .
C26 C 0.02746(8) -0.22753(8) 0.23762(13) 0.0424(5) Uani 1 1 d . . . . .
H26 H 0.0561 -0.2000 0.2303 0.051 Uiso 1 1 calc R U . . .
C27 C -0.04339(8) -0.26987(8) 0.30371(12) 0.0389(5) Uani 1 1 d . . . . .
H27 H -0.0645 -0.2719 0.3424 0.047 Uiso 1 1 calc R U . . .
C28 C -0.05567(8) -0.30640(8) 0.25754(12) 0.0372(5) Uani 1 1 d . . . . .
H28 H -0.0844 -0.3336 0.2666 0.045 Uiso 1 1 calc R U . . .
C29 C 0.00121(8) -0.18634(8) 0.32281(13) 0.0430(5) Uani 1 1 d . . . . .
H29A H 0.0339 -0.1619 0.3271 0.052 Uiso 1 1 calc R U . . .
H29B H -0.0130 -0.1909 0.3748 0.052 Uiso 1 1 calc R U . . .
C30 C -0.02323(8) -0.17105(7) 0.26659(12) 0.0377(5) Uani 1 1 d . . . . .
C31 C -0.00302(8) -0.15151(8) 0.19578(13) 0.0450(6) Uani 1 1 d . . . . .
H31 H 0.0268 -0.1466 0.1840 0.054 Uiso 1 1 calc R U . . .
C32 C -0.02554(8) -0.13914(8) 0.14225(13) 0.0438(6) Uani 1 1 d . . . . .
H32 H -0.0110 -0.1259 0.0942 0.053 Uiso 1 1 calc R U . . .
C33 C -0.06918(7) -0.14579(7) 0.15746(12) 0.0357(5) Uani 1 1 d . . . . .
C34 C -0.08921(8) -0.16511(8) 0.22825(13) 0.0423(5) Uani 1 1 d . . . . .
H34 H -0.1190 -0.1699 0.2401 0.051 Uiso 1 1 calc R U . . .
C35 C -0.06673(8) -0.17757(8) 0.28188(13) 0.0426(5) Uani 1 1 d . . . . .
H35 H -0.0813 -0.1908 0.3299 0.051 Uiso 1 1 calc R U . . .
C36 C -0.09340(8) -0.13231(8) 0.09805(13) 0.0395(5) Uani 1 1 d . . . . .
H36A H -0.1187 -0.1302 0.1239 0.047 Uiso 1 1 calc R U . . .
H36B H -0.0713 -0.1014 0.0775 0.047 Uiso 1 1 calc R U . . .
N5 N -0.08835(7) -0.29771(7) 0.00978(10) 0.0415(5) Uani 1 1 d . . . . .
C37 C -0.08269(9) -0.26783(8) 0.06861(13) 0.0437(6) Uani 1 1 d . . . . .
H37 H -0.0571 -0.2374 0.0672 0.052 Uiso 1 1 calc R U . . .
C38 C -0.11250(8) -0.28051(8) 0.12850(13) 0.0414(5) Uani 1 1 d . . . . .
H38 H -0.1075 -0.2586 0.1679 0.050 Uiso 1 1 calc R U . . .
C39 C -0.15131(8) -0.32591(8) 0.13433(12) 0.0381(5) Uani 1 1 d . . . . .
C40 C -0.15656(8) -0.35506(8) 0.07035(12) 0.0411(5) Uani 1 1 d . . . . .
H40 H -0.1824 -0.3854 0.0690 0.049 Uiso 1 1 calc R U . . .
C41 C -0.12583(8) -0.34082(8) 0.01151(13) 0.0422(5) Uani 1 1 d . . . . .
H41 H -0.1305 -0.3615 -0.0298 0.051 Uiso 1 1 calc R U . . .
C42 C -0.05452(9) -0.28327(9) -0.05290(14) 0.0488(6) Uani 1 1 d . . . . .
H42A H -0.0486 -0.2535 -0.0735 0.073 Uiso 1 1 calc R U . . .
H42B H -0.0665 -0.3064 -0.0944 0.073 Uiso 1 1 calc R U . . .
H42C H -0.0257 -0.2802 -0.0328 0.073 Uiso 1 1 calc R U . . .
P2 P -0.3046(2) -0.5669(2) -0.1548(4) 0.105(2) Uani 0.1667 1 d D U P A -1
F2 F -0.3201(6) -0.6170(4) -0.1397(11) 0.154(5) Uani 0.1667 1 d D U P A -1
F3 F -0.2951(3) -0.5183(4) -0.1598(6) 0.083(3) Uani 0.1667 1 d D U P A -1
F4 F -0.2739(5) -0.5606(4) -0.0877(6) 0.099(3) Uani 0.1667 1 d D U P A -1
F5 F -0.2676(4) -0.5626(5) -0.2057(7) 0.123(5) Uani 0.1667 1 d D U P A -1
F7 F -0.3408(4) -0.5822(5) -0.2178(7) 0.107(4) Uani 0.1667 1 d D U P A -1
F8 F -0.3416(5) -0.5725(5) -0.1017(6) 0.101(3) Uani 0.1667 1 d D U P A -1
N1S N -0.04955(10) -0.16225(10) -0.27408(17) 0.0778(8) Uani 1 1 d . . . . .
C1S C -0.04475(13) -0.12606(15) -0.2730(2) 0.0853(10) Uani 1 1 d . . . . .
C2S C -0.03763(18) -0.07783(16) -0.2681(4) 0.136(2) Uani 1 1 d . . . . .
H2SA H -0.0145 -0.0581 -0.3063 0.204 Uiso 1 1 calc R U . . .
H2SB H -0.0270 -0.0654 -0.2159 0.204 Uiso 1 1 calc R U . . .
H2SC H -0.0668 -0.0788 -0.2788 0.204 Uiso 1 1 calc R U . . .
P1 P 0.0000 0.0000 0.0000 0.0470(4) Uani 1 6 d S T P . .
F1 F -0.03143(5) -0.04373(5) -0.05271(11) 0.0675(5) 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 0.0181 0.0091 '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 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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
C1 N1 C5 116.74(19) . .
C1 N1 C36 120.36(18) . .
C5 N1 C36 120.86(18) . .
C8 N2 C11 118.06(18) . .
C9 N2 C8 116.16(19) . .
C9 N2 C11 119.08(18) . .
C19 N3 C18 119.84(19) . .
C19 N3 C23 116.5(2) . .
C23 N3 C18 119.5(2) . .
C26 N4 C29 118.82(19) . .
C27 N4 C26 115.62(19) . .
C27 N4 C29 118.15(19) . .
N1 C1 H1 118.6 . .
C2 C1 N1 122.8(2) . .
C2 C1 H1 118.6 . .
C1 C2 H2 118.5 . .
C1 C2 C3 123.0(2) . .
C3 C2 H2 118.5 . .
C2 C3 C4 112.18(19) . .
C6 C3 C2 123.7(2) . .
C6 C3 C4 124.12(19) . .
C3 C4 H4 118.7 . .
C5 C4 C3 122.54(19) . .
C5 C4 H4 118.7 . .
N1 C5 H5 118.7 . .
C4 C5 N1 122.7(2) . .
C4 C5 H5 118.7 . .
C3 C6 C7 123.08(19) . .
C3 C6 C10 124.1(2) . .
C7 C6 C10 112.79(19) . .
C6 C7 H7 118.7 . .
C8 C7 C6 122.66(19) . .
C8 C7 H7 118.7 . .
N2 C8 H8 118.6 . .
C7 C8 N2 122.8(2) . .
C7 C8 H8 118.6 . .
N2 C9 H9 118.3 . .
C10 C9 N2 123.5(2) . .
C10 C9 H9 118.3 . .
C6 C10 H10 119.0 . .
C9 C10 C6 122.0(2) . .
C9 C10 H10 119.0 . .
N2 C11 H11A 109.1 . .
N2 C11 H11B 109.1 . .
N2 C11 C12 112.48(18) . .
H11A C11 H11B 107.8 . .
C12 C11 H11A 109.1 . .
C12 C11 H11B 109.1 . .
C13 C12 C11 121.1(2) . .
C17 C12 C11 120.6(2) . .
C17 C12 C13 118.3(2) . .
C12 C13 H13 119.7 . .
C14 C13 C12 120.5(2) . .
C14 C13 H13 119.7 . .
C13 C14 H14 119.5 . .
C13 C14 C15 121.1(2) . .
C15 C14 H14 119.5 . .
C14 C15 C16 118.1(2) . .
C14 C15 C18 121.1(2) . .
C16 C15 C18 120.8(2) . .
C15 C16 H16 119.6 . .
C17 C16 C15 120.8(2) . .
C17 C16 H16 119.6 . .
C12 C17 H17 119.4 . .
C16 C17 C12 121.1(2) . .
C16 C17 H17 119.4 . .
N3 C18 C15 112.81(19) . .
N3 C18 H18A 109.0 . .
N3 C18 H18B 109.0 . .
C15 C18 H18A 109.0 . .
C15 C18 H18B 109.0 . .
H18A C18 H18B 107.8 . .
N3 C19 H19 118.4 . .
C20 C19 N3 123.1(2) . .
C20 C19 H19 118.4 . .
C19 C20 H20 118.8 . .
C19 C20 C21 122.4(2) . .
C21 C20 H20 118.8 . .
C22 C21 C20 112.2(2) . .
C24 C21 C20 123.3(2) . .
C24 C21 C22 124.46(19) . .
C21 C22 H22 118.5 . .
C23 C22 C21 122.9(2) . .
C23 C22 H22 118.5 . .
N3 C23 H23 118.8 . .
C22 C23 N3 122.4(2) . .
C22 C23 H23 118.8 . .
C21 C24 C25 123.21(19) . .
C21 C24 C28 124.4(2) . .
C28 C24 C25 112.4(2) . .
C24 C25 H25 118.6 . .
C26 C25 C24 122.9(2) . .
C26 C25 H25 118.6 . .
N4 C26 H26 118.5 . .
C25 C26 N4 123.0(2) . .
C25 C26 H26 118.5 . .
N4 C27 H27 118.3 . .
C28 C27 N4 123.3(2) . .
C28 C27 H27 118.3 . .
C24 C28 H28 118.7 . .
C27 C28 C24 122.6(2) . .
C27 C28 H28 118.7 . .
N4 C29 H29A 109.3 . .
N4 C29 H29B 109.3 . .
N4 C29 C30 111.72(18) . .
H29A C29 H29B 107.9 . .
C30 C29 H29A 109.3 . .
C30 C29 H29B 109.3 . .
C31 C30 C29 120.2(2) . .
C35 C30 C29 121.9(2) . .
C35 C30 C31 117.8(2) . .
C30 C31 H31 119.4 . .
C32 C31 C30 121.2(2) . .
C32 C31 H31 119.4 . .
C31 C32 H32 119.5 . .
C31 C32 C33 121.0(2) . .
C33 C32 H32 119.5 . .
C32 C33 C36 120.29(19) . .
C34 C33 C32 117.8(2) . .
C34 C33 C36 121.9(2) . .
C33 C34 H34 119.4 . .
C35 C34 C33 121.3(2) . .
C35 C34 H34 119.4 . .
C30 C35 H35 119.5 . .
C34 C35 C30 120.9(2) . .
C34 C35 H35 119.5 . .
N1 C36 C33 113.36(17) . .
N1 C36 H36A 108.9 . .
N1 C36 H36B 108.9 . .
C33 C36 H36A 108.9 . .
C33 C36 H36B 108.9 . .
H36A C36 H36B 107.7 . .
C37 N5 C42 120.3(2) . .
C41 N5 C37 118.5(2) . .
C41 N5 C42 121.3(2) . .
N5 C37 H37 119.1 . .
C38 C37 N5 121.7(2) . .
C38 C37 H37 119.1 . .
C37 C38 H38 119.1 . .
C37 C38 C39 121.7(2) . .
C39 C38 H38 119.1 . .
C39 C39 C38 122.7(2) 13_445 .
C40 C39 C38 114.3(2) . .
C40 C39 C39 123.0(3) . 13_445
C39 C40 H40 119.1 . .
C41 C40 C39 121.9(2) . .
C41 C40 H40 119.1 . .
N5 C41 H41 119.1 . .
C40 C41 N5 121.8(2) . .
C40 C41 H41 119.1 . .
N5 C42 H42A 109.5 . .
N5 C42 H42B 109.5 . .
N5 C42 H42C 109.5 . .
H42A C42 H42B 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
F2 P2 F7 88.6(9) . .
F3 P2 F2 170.3(10) . .
F3 P2 F7 91.4(7) . .
F4 P2 F2 81.7(8) . .
F4 P2 F3 97.6(7) . .
F4 P2 F7 169.7(9) . .
F5 P2 F2 91.0(10) . .
F5 P2 F3 98.6(8) . .
F5 P2 F4 87.8(8) . .
F5 P2 F7 95.8(7) . .
F5 P2 F8 177.8(10) . .
F8 P2 F2 87.2(8) . .
F8 P2 F3 83.2(7) . .
F8 P2 F4 90.7(7) . .
F8 P2 F7 85.4(7) . .
N1S C1S C2S 177.6(5) . .
C1S C2S H2SA 109.5 . .
C1S C2S H2SB 109.5 . .
C1S C2S H2SC 109.5 . .
H2SA C2S H2SB 109.5 . .
H2SA C2S H2SC 109.5 . .
H2SB C2S H2SC 109.5 . .
F1 P1 F1 180.0 . 10
F1 P1 F1 89.28(9) . 12
F1 P1 F1 90.72(9) 10 12
F1 P1 F1 90.72(9) . 3
F1 P1 F1 89.28(9) 10 3
F1 P1 F1 180.00(14) 12 3
F1 P1 F1 90.71(9) . 2
F1 P1 F1 89.28(9) 10 2
F1 P1 F1 89.28(9) 12 2
F1 P1 F1 90.72(9) 3 2
F1 P1 F1 89.29(9) . 11
F1 P1 F1 90.72(9) 10 11
F1 P1 F1 90.72(9) 12 11
F1 P1 F1 89.28(9) 3 11
F1 P1 F1 180.00(15) 2 11
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C1 1.383(3) .
N1 C5 1.390(3) .
N1 C36 1.467(3) .
N2 C8 1.396(3) .
N2 C9 1.390(3) .
N2 C11 1.470(3) .
N3 C18 1.460(3) .
N3 C19 1.384(3) .
N3 C23 1.391(3) .
N4 C26 1.396(3) .
N4 C27 1.393(3) .
N4 C29 1.459(3) .
C1 H1 0.9500 .
C1 C2 1.336(3) .
C2 H2 0.9500 .
C2 C3 1.452(3) .
C3 C4 1.456(3) .
C3 C6 1.384(3) .
C4 H4 0.9500 .
C4 C5 1.342(3) .
C5 H5 0.9500 .
C6 C7 1.455(3) .
C6 C10 1.456(3) .
C7 H7 0.9500 .
C7 C8 1.339(3) .
C8 H8 0.9500 .
C9 H9 0.9500 .
C9 C10 1.344(3) .
C10 H10 0.9500 .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C11 C12 1.512(3) .
C12 C13 1.391(3) .
C12 C17 1.385(3) .
C13 H13 0.9500 .
C13 C14 1.388(4) .
C14 H14 0.9500 .
C14 C15 1.388(4) .
C15 C16 1.390(3) .
C15 C18 1.516(3) .
C16 H16 0.9500 .
C16 C17 1.382(3) .
C17 H17 0.9500 .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 H19 0.9500 .
C19 C20 1.339(3) .
C20 H20 0.9500 .
C20 C21 1.456(3) .
C21 C22 1.455(3) .
C21 C24 1.381(3) .
C22 H22 0.9500 .
C22 C23 1.340(3) .
C23 H23 0.9500 .
C24 C25 1.451(3) .
C24 C28 1.447(3) .
C25 H25 0.9500 .
C25 C26 1.337(3) .
C26 H26 0.9500 .
C27 H27 0.9500 .
C27 C28 1.340(3) .
C28 H28 0.9500 .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C29 C30 1.513(3) .
C30 C31 1.390(3) .
C30 C35 1.386(3) .
C31 H31 0.9500 .
C31 C32 1.379(3) .
C32 H32 0.9500 .
C32 C33 1.389(3) .
C33 C34 1.386(3) .
C33 C36 1.509(3) .
C34 H34 0.9500 .
C34 C35 1.382(3) .
C35 H35 0.9500 .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
N5 C37 1.369(3) .
N5 C41 1.360(3) .
N5 C42 1.461(3) .
C37 H37 0.9500 .
C37 C38 1.348(3) .
C38 H38 0.9500 .
C38 C39 1.427(3) .
C39 C39 1.426(5) 13_445
C39 C40 1.424(3) .
C40 H40 0.9500 .
C40 C41 1.350(3) .
C41 H41 0.9500 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
P2 F2 1.511(12) .
P2 F3 1.498(11) .
P2 F4 1.488(10) .
P2 F5 1.464(11) .
P2 F7 1.513(11) .
P2 F8 1.476(11) .
N1S C1S 1.141(5) .
C1S C2S 1.513(6) .
C2S H2SA 0.9800 .
C2S H2SB 0.9800 .
C2S H2SC 0.9800 .
P1 F1 1.5925(15) .
P1 F1 1.5925(15) 10
P1 F1 1.5925(15) 12
P1 F1 1.5925(15) 3
P1 F1 1.5925(15) 2
P1 F1 1.5925(15) 11
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 C1 C2 C3 1.6(3) . .
N2 C9 C10 C6 2.6(3) . .
N2 C11 C12 C13 99.7(3) . .
N2 C11 C12 C17 -79.0(3) . .
N3 C19 C20 C21 -3.0(3) . .
N4 C27 C28 C24 -3.1(3) . .
N4 C29 C30 C31 -75.1(3) . .
N4 C29 C30 C35 102.3(2) . .
C1 N1 C5 C4 0.8(3) . .
C1 N1 C36 C33 82.2(2) . .
C1 C2 C3 C4 -3.2(3) . .
C1 C2 C3 C6 176.3(2) . .
C2 C3 C4 C5 3.8(3) . .
C2 C3 C6 C7 -6.0(3) . .
C2 C3 C6 C10 174.84(19) . .
C3 C4 C5 N1 -2.8(3) . .
C3 C6 C7 C8 -176.2(2) . .
C3 C6 C10 C9 176.6(2) . .
C4 C3 C6 C7 173.46(19) . .
C4 C3 C6 C10 -5.7(3) . .
C5 N1 C1 C2 -0.2(3) . .
C5 N1 C36 C33 -81.0(2) . .
C6 C3 C4 C5 -175.8(2) . .
C6 C7 C8 N2 -3.4(3) . .
C7 C6 C10 C9 -2.6(3) . .
C8 N2 C9 C10 -2.6(3) . .
C8 N2 C11 C12 -72.3(3) . .
C9 N2 C8 C7 3.0(3) . .
C9 N2 C11 C12 78.0(2) . .
C10 C6 C7 C8 3.0(3) . .
C11 N2 C8 C7 154.1(2) . .
C11 N2 C9 C10 -153.4(2) . .
C11 C12 C13 C14 -177.6(2) . .
C11 C12 C17 C16 177.7(2) . .
C12 C13 C14 C15 0.0(4) . .
C13 C12 C17 C16 -1.1(3) . .
C13 C14 C15 C16 -1.2(4) . .
C13 C14 C15 C18 177.1(2) . .
C14 C15 C16 C17 1.3(3) . .
C14 C15 C18 N3 -97.3(3) . .
C15 C16 C17 C12 -0.1(3) . .
C16 C15 C18 N3 81.0(3) . .
C17 C12 C13 C14 1.1(4) . .
C18 N3 C19 C20 164.4(2) . .
C18 N3 C23 C22 -163.3(2) . .
C18 C15 C16 C17 -177.1(2) . .
C19 N3 C18 C15 -77.7(3) . .
C19 N3 C23 C22 -6.0(3) . .
C19 C20 C21 C22 -2.4(3) . .
C19 C20 C21 C24 179.0(2) . .
C20 C21 C22 C23 3.6(3) . .
C20 C21 C24 C25 -3.7(3) . .
C20 C21 C24 C28 174.29(19) . .
C21 C22 C23 N3 0.5(3) . .
C21 C24 C25 C26 176.5(2) . .
C21 C24 C28 C27 -175.8(2) . .
C22 C21 C24 C25 177.89(19) . .
C22 C21 C24 C28 -4.1(3) . .
C23 N3 C18 C15 78.8(3) . .
C23 N3 C19 C20 7.2(3) . .
C24 C21 C22 C23 -177.8(2) . .
C24 C25 C26 N4 1.8(3) . .
C25 C24 C28 C27 2.4(3) . .
C26 N4 C27 C28 2.9(3) . .
C26 N4 C29 C30 76.6(2) . .
C27 N4 C26 C25 -2.2(3) . .
C27 N4 C29 C30 -72.1(2) . .
C28 C24 C25 C26 -1.7(3) . .
C29 N4 C26 C25 -151.6(2) . .
C29 N4 C27 C28 152.5(2) . .
C29 C30 C31 C32 177.2(2) . .
C29 C30 C35 C34 -177.2(2) . .
C30 C31 C32 C33 0.1(4) . .
C31 C30 C35 C34 0.2(3) . .
C31 C32 C33 C34 0.2(3) . .
C31 C32 C33 C36 -179.7(2) . .
C32 C33 C34 C35 -0.3(3) . .
C32 C33 C36 N1 76.1(3) . .
C33 C34 C35 C30 0.1(4) . .
C34 C33 C36 N1 -103.7(2) . .
C35 C30 C31 C32 -0.3(4) . .
C36 N1 C1 C2 -164.2(2) . .
C36 N1 C5 C4 164.7(2) . .
C36 C33 C34 C35 179.6(2) . .
N5 C37 C38 C39 0.7(3) . .
C37 N5 C41 C40 -1.8(3) . .
C37 C38 C39 C39 176.9(2) . 13_445
C37 C38 C39 C40 -2.8(3) . .
C38 C39 C40 C41 2.8(3) . .
C39 C39 C40 C41 -176.9(2) 13_445 .
C39 C40 C41 N5 -0.5(3) . .
C41 N5 C37 C38 1.7(3) . .
C42 N5 C37 C38 -177.9(2) . .
C42 N5 C41 C40 177.9(2) . .
