#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:17:09 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180070 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/16/7051634.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_7051634
loop_
_publ_author_name
'Ramos, Susana'
'Alcalde, Ermitas'
'Fraser Stoddart, J.'
'P. White, Andrew J.'
'Williams, David J.'
'Pérez-García, Lluïsa'
_publ_section_title
;
 Proton ionizable 1H-1,2,4-triazole π-electron deficient cyclophanes
 as hosts and in [2]catenanes
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              300
_journal_paper_doi               10.1039/b815355h
_journal_volume                  33
_journal_year                    2009
_chemical_formula_moiety
'C28 H40 O10, C28 H26 N10, 4(F6 P), 5(C2 H3 N)'
_chemical_formula_sum            'C66 H81 F24 N15 O10 P4'
_chemical_formula_weight         1824.34
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                98.186(7)
_cell_angle_beta                 92.115(4)
_cell_angle_gamma                104.056(7)
_cell_formula_units_Z            2
_cell_length_a                   13.5062(6)
_cell_length_b                   16.4849(15)
_cell_length_c                   18.6366(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      24.03
_cell_measurement_theta_min      11.15
_cell_volume                     3973.1(5)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13790
_diffrn_reflns_theta_max         63.99
_diffrn_reflns_theta_min         2.40
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.968
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_description       'prismatic blocks'
_exptl_crystal_F_000             1876
_exptl_crystal_size_max          0.77
_exptl_crystal_size_mid          0.70
_exptl_crystal_size_min          0.47
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       0.00126(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.044
_refine_ls_goodness_of_fit_obs   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1097
_refine_ls_number_reflns         12379
_refine_ls_number_restraints     53
_refine_ls_restrained_S_all      1.091
_refine_ls_restrained_S_obs      1.115
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_obs          0.0597
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0865P)²+3.6850P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1673
_refine_ls_wR_factor_obs         0.1489
_reflns_number_observed          10254
_reflns_number_total             13163
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b815355h.txt
_cod_data_source_block           11_4PF6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0865P)^2^+3.6850P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0865P)^2^+3.6850P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7051634
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
N1 N 0.0848(2) 0.2958(2) 0.10995(14) 0.0274(5) Uani 1 d . .
C2 C 0.1783(2) 0.3500(2) 0.1283(2) 0.0307(7) Uani 1 d . .
H2A H 0.2145 0.3781 0.0925 0.037 Uiso 1 calc R .
C3 C 0.2205(2) 0.3641(2) 0.1979(2) 0.0309(7) Uani 1 d . .
H3A H 0.2857 0.4025 0.2104 0.037 Uiso 1 calc R .
C4 C 0.1687(2) 0.3224(2) 0.2512(2) 0.0265(6) Uani 1 d . .
C5 C 0.0709(2) 0.2707(2) 0.2312(2) 0.0289(7) Uani 1 d . .
H5A H 0.0316 0.2442 0.2666 0.035 Uiso 1 calc R .
C6 C 0.0310(2) 0.2579(2) 0.1604(2) 0.0285(7) Uani 1 d . .
H6A H -0.0354 0.2218 0.1471 0.034 Uiso 1 calc R .
C7 C 0.2194(2) 0.3280(2) 0.3246(2) 0.0278(6) Uani 1 d . .
C8 C 0.3121(3) 0.3855(2) 0.3472(2) 0.0360(7) Uani 1 d . .
H8A H 0.3385 0.4286 0.3191 0.043 Uiso 1 calc R .
C9 C 0.3661(3) 0.3811(2) 0.4093(2) 0.0379(8) Uani 1 d . .
H9A H 0.4299 0.4208 0.4240 0.045 Uiso 1 calc R .
N10 N 0.3290(2) 0.3205(2) 0.45007(15) 0.0320(6) Uani 1 d . .
C11 C 0.2355(2) 0.2685(2) 0.4334(2) 0.0326(7) Uani 1 d . .
H11A H 0.2081 0.2297 0.4650 0.039 Uiso 1 calc R .
C12 C 0.1789(2) 0.2707(2) 0.3714(2) 0.0294(7) Uani 1 d . .
H12A H 0.1126 0.2336 0.3601 0.035 Uiso 1 calc R .
C13 C 0.3932(3) 0.3100(2) 0.5126(2) 0.0388(8) Uani 1 d . .
H13A H 0.3528 0.3065 0.5558 0.047 Uiso 1 calc R .
H13B H 0.4527 0.3597 0.5240 0.047 Uiso 1 calc R .
C14 C 0.4298(3) 0.2312(2) 0.4951(2) 0.0349(7) Uani 1 d . .
N15 N 0.4953(2) 0.2169(2) 0.4465(2) 0.0374(7) Uani 1 d . .
C16 C 0.5015(3) 0.1368(2) 0.4533(2) 0.0401(8) Uani 1 d . .
N17 N 0.4442(3) 0.1021(2) 0.5022(2) 0.0561(9) Uani 1 d . .
N18 N 0.3989(3) 0.1644(2) 0.5280(2) 0.0531(9) Uani 1 d D .
H18 H 0.3625(44) 0.1499(42) 0.5658(24) 0.121(25) Uiso 1 d D .
C19 C 0.5674(3) 0.0907(3) 0.4095(2) 0.0464(9) Uani 1 d . .
H19A H 0.6364 0.1287 0.4090 0.056 Uiso 1 calc R .
H19B H 0.5747 0.0414 0.4321 0.056 Uiso 1 calc R .
N20 N 0.5211(2) 0.0609(2) 0.3332(2) 0.0382(7) Uani 1 d . .
C21 C 0.4309(3) 0.0032(2) 0.3223(2) 0.0392(8) Uani 1 d . .
H21A H 0.4010 -0.0213 0.3620 0.047 Uiso 1 calc R .
C22 C 0.3815(3) -0.0208(2) 0.2540(2) 0.0345(7) Uani 1 d . .
H22A H 0.3177 -0.0619 0.2469 0.041 Uiso 1 calc R .
C23 C 0.4238(2) 0.0143(2) 0.1948(2) 0.0309(7) Uani 1 d . .
C24 C 0.5220(3) 0.0684(2) 0.2073(2) 0.0378(8) Uani 1 d . .
H24A H 0.5569 0.0898 0.1679 0.045 Uiso 1 calc R .
C25 C 0.5680(3) 0.0906(2) 0.2766(2) 0.0410(8) Uani 1 d . .
H25A H 0.6345 0.1278 0.2847 0.049 Uiso 1 calc R .
C26 C 0.3621(2) 0.0021(2) 0.1241(2) 0.0289(7) Uani 1 d . .
C27 C 0.2609(3) -0.0456(2) 0.1155(2) 0.0342(7) Uani 1 d . .
H27A H 0.2355 -0.0805 0.1505 0.041 Uiso 1 calc R .
C28 C 0.1975(3) -0.0428(2) 0.0575(2) 0.0332(7) Uani 1 d . .
H28A H 0.1283 -0.0749 0.0531 0.040 Uiso 1 calc R .
N29 N 0.2324(2) 0.0048(2) 0.00681(14) 0.0304(6) Uani 1 d . .
C30 C 0.3315(3) 0.0459(2) 0.0100(2) 0.0361(8) Uani 1 d . .
H30A H 0.3562 0.0759 -0.0282 0.043 Uiso 1 calc R .
C31 C 0.3980(3) 0.0455(2) 0.0675(2) 0.0359(8) Uani 1 d . .
H31A H 0.4680 0.0748 0.0687 0.043 Uiso 1 calc R .
C32 C 0.1605(3) 0.0147(2) -0.0522(2) 0.0350(7) Uani 1 d . .
H32A H 0.0933 -0.0259 -0.0516 0.042 Uiso 1 calc R .
H32B H 0.1877 0.0020 -0.1000 0.042 Uiso 1 calc R .
C33 C 0.1472(2) 0.1033(2) -0.0420(2) 0.0290(7) Uani 1 d . .
N34 N 0.0756(2) 0.1290(2) -0.00072(14) 0.0287(6) Uani 1 d . .
C35 C 0.0956(2) 0.2110(2) -0.0058(2) 0.0274(6) Uani 1 d . .
N36 N 0.1728(2) 0.2319(2) -0.0472(2) 0.0337(6) Uani 1 d D .
H36 H 0.2007 0.2834 -0.0587 0.057(13) Uiso 1 d D .
N37 N 0.2071(2) 0.1629(2) -0.0718(2) 0.0367(6) Uani 1 d . .
C38 C 0.0454(2) 0.2747(2) 0.0324(2) 0.0313(7) Uani 1 d . .
H38A H 0.0604 0.3264 0.0094 0.038 Uiso 1 calc R .
H38B H -0.0297 0.2512 0.0287 0.038 Uiso 1 calc R .
O41 O 0.3343(2) 0.2359(2) 0.09813(13) 0.0409(6) Uani 1 d . .
C42 C 0.4357(3) 0.2904(3) 0.0943(2) 0.0513(10) Uani 1 d . .
H42A H 0.4885 0.2608 0.1056 0.062 Uiso 1 calc R .
H42B H 0.4461 0.3425 0.1304 0.062 Uiso 1 calc R .
C43 C 0.4453(3) 0.3125(3) 0.0212(2) 0.0520(10) Uani 1 d . .
H43A H 0.5179 0.3381 0.0144 0.062 Uiso 1 calc R .
H43B H 0.4214 0.2608 -0.0154 0.062 Uiso 1 calc R .
O44 O 0.3856(2) 0.3708(2) 0.01128(15) 0.0458(6) Uani 1 d . .
C45 C 0.4035(3) 0.3994(3) -0.0557(2) 0.0504(10) Uani 1 d . .
H45A H 0.3929 0.3506 -0.0953 0.060 Uiso 1 calc R .
H45B H 0.4749 0.4336 -0.0548 0.060 Uiso 1 calc R .
C46 C 0.3309(3) 0.4518(2) -0.0685(2) 0.0451(9) Uani 1 d . .
H46A H 0.3365 0.4974 -0.0266 0.054 Uiso 1 calc R .
H46B H 0.3465 0.4782 -0.1126 0.054 Uiso 1 calc R .
O47 O 0.2305(2) 0.39710(15) -0.07732(14) 0.0417(6) Uani 1 d . .
C48 C 0.1540(3) 0.4354(2) -0.1025(2) 0.0442(9) Uani 1 d . .
H48A H 0.0866 0.3938 -0.1073 0.053 Uiso 1 calc R .
H48B H 0.1693 0.4501 -0.1513 0.053 Uiso 1 calc R .
C49 C 0.1476(3) 0.5135(2) -0.0529(2) 0.0421(9) Uani 1 d . .
H49A H 0.2105 0.5589 -0.0540 0.051 Uiso 1 calc R .
H49B H 0.0886 0.5334 -0.0698 0.051 Uiso 1 calc R .
O50 O 0.1360(2) 0.49626(14) 0.01935(13) 0.0391(6) Uani 1 d . .
C51 C 0.1303(3) 0.5704(2) 0.0665(2) 0.0460(9) Uani 1 d . .
H51A H 0.0625 0.5817 0.0578 0.055 Uiso 1 calc R .
H51B H 0.1833 0.6193 0.0557 0.055 Uiso 1 calc R .
C52 C 0.1457(3) 0.5609(2) 0.1441(2) 0.0441(9) Uani 1 d . .
H52A H 0.2074 0.5398 0.1513 0.053 Uiso 1 calc R .
H52B H 0.1559 0.6166 0.1754 0.053 Uiso 1 calc R .
O53 O 0.0580(2) 0.5026(2) 0.16408(14) 0.0436(6) Uani 1 d . .
C54 C 0.0590(3) 0.4888(2) 0.2349(2) 0.0387(8) Uani 1 d . .
C55 C 0.1384(3) 0.5258(2) 0.2868(2) 0.0398(8) Uani 1 d . .
H55A H 0.1954 0.5670 0.2752 0.048 Uiso 1 calc R .
C56 C 0.1358(3) 0.5034(2) 0.3560(2) 0.0390(8) Uani 1 d . .
H56A H 0.1913 0.5293 0.3911 0.047 Uiso 1 calc R .
C57 C 0.0534(3) 0.4440(2) 0.3740(2) 0.0369(8) Uani 1 d . .
C58 C -0.0287(3) 0.4080(2) 0.3222(2) 0.0406(8) Uani 1 d . .
H58A H -0.0864 0.3678 0.3342 0.049 Uiso 1 calc R .
C59 C -0.0265(3) 0.4304(2) 0.2538(2) 0.0390(8) Uani 1 d . .
H59A H -0.0832 0.4063 0.2192 0.047 Uiso 1 calc R .
O60 O 0.0468(2) 0.4155(2) 0.44002(14) 0.0441(6) Uani 1 d . .
C61 C 0.1232(3) 0.4615(2) 0.4966(2) 0.0453(9) Uani 1 d . .
H61A H 0.1230 0.5221 0.5040 0.054 Uiso 1 calc R .
H61B H 0.1918 0.4568 0.4823 0.054 Uiso 1 calc R .
C62 C 0.1014(3) 0.4263(2) 0.5656(2) 0.0478(9) Uani 1 d . .
H62A H 0.1298 0.4711 0.6076 0.057 Uiso 1 calc R .
H62B H 0.0265 0.4077 0.5686 0.057 Uiso 1 calc R .
O63 O 0.1451(2) 0.3565(2) 0.56911(13) 0.0434(6) Uani 1 d . .
C64 C 0.1241(3) 0.3239(3) 0.6351(2) 0.0484(9) Uani 1 d . .
H64A H 0.0547 0.2852 0.6300 0.058 Uiso 1 calc R .
H64B H 0.1260 0.3710 0.6750 0.058 Uiso 1 calc R .
C65 C 0.2015(3) 0.2771(3) 0.6532(2) 0.0466(9) Uani 1 d . .
H65A H 0.2699 0.3174 0.6604 0.056 Uiso 1 calc R .
H65B H 0.1862 0.2564 0.6999 0.056 Uiso 1 calc R .
O66 O 0.2058(2) 0.2065(2) 0.59967(13) 0.0397(6) Uani 1 d . .
C67 C 0.1186(3) 0.1365(2) 0.5968(2) 0.0395(8) Uani 1 d . .
H67A H 0.0570 0.1511 0.5774 0.047 Uiso 1 calc R .
H67B H 0.1066 0.1229 0.6463 0.047 Uiso 1 calc R .
C68 C 0.1371(3) 0.0622(2) 0.5492(2) 0.0398(8) Uani 1 d . .
H68A H 0.2024 0.0511 0.5656 0.048 Uiso 1 calc R .
H68B H 0.0812 0.0114 0.5514 0.048 Uiso 1 calc R .
O69 O 0.1412(2) 0.08051(15) 0.47698(12) 0.0365(5) Uani 1 d . .
C70 C 0.1614(3) 0.0125(2) 0.4279(2) 0.0408(8) Uani 1 d . .
H70A H 0.1077 -0.0401 0.4290 0.049 Uiso 1 calc R .
H70B H 0.2283 0.0029 0.4425 0.049 Uiso 1 calc R .
C71 C 0.1626(3) 0.0350(2) 0.3536(2) 0.0407(8) Uani 1 d . .
H71A H 0.1609 -0.0154 0.3173 0.049 Uiso 1 calc R .
H71B H 0.1020 0.0562 0.3428 0.049 Uiso 1 calc R .
O72 O 0.2548(2) 0.09966(15) 0.35030(12) 0.0350(5) Uani 1 d . .
C73 C 0.2697(2) 0.1313(2) 0.2863(2) 0.0310(7) Uani 1 d . .
C74 C 0.1986(2) 0.1109(2) 0.2261(2) 0.0320(7) Uani 1 d . .
H74A H 0.1341 0.0722 0.2274 0.038 Uiso 1 calc R .
C75 C 0.2232(3) 0.1474(2) 0.1649(2) 0.0327(7) Uani 1 d . .
H75A H 0.1749 0.1336 0.1239 0.039 Uiso 1 calc R .
C76 C 0.3168(3) 0.2038(2) 0.1620(2) 0.0328(7) Uani 1 d . .
C77 C 0.3866(3) 0.2250(2) 0.2225(2) 0.0348(7) Uani 1 d . .
H77A H 0.4506 0.2645 0.2216 0.042 Uiso 1 calc R .
C78 C 0.3626(2) 0.1887(2) 0.2837(2) 0.0321(7) Uani 1 d . .
H78A H 0.4106 0.2033 0.3249 0.039 Uiso 1 calc R .
P10 P 0.73073(6) 0.22610(6) 0.07882(5) 0.0360(2) Uani 1 d . .
F11 F 0.7773(2) 0.2219(2) 0.00146(14) 0.0670(7) Uani 1 d . .
F12 F 0.6710(2) 0.2915(2) 0.0569(2) 0.0701(8) Uani 1 d . .
F13 F 0.8261(2) 0.30162(14) 0.11023(15) 0.0587(7) Uani 1 d . .
F14 F 0.7926(2) 0.16002(14) 0.09787(15) 0.0603(7) Uani 1 d . .
F15 F 0.6369(2) 0.1493(2) 0.0469(2) 0.0742(8) Uani 1 d . .
F16 F 0.6843(3) 0.2283(2) 0.1551(2) 0.0846(9) Uani 1 d . .
P20 P 0.85754(7) 0.07958(6) 0.27790(5) 0.0368(2) Uani 1 d . .
F21 F 0.9285(2) 0.08788(15) 0.21093(12) 0.0513(6) Uani 1 d . .
F22 F 0.8361(2) 0.16864(15) 0.27096(14) 0.0610(6) Uani 1 d . .
F23 F 0.9559(2) 0.1273(2) 0.33270(12) 0.0562(6) Uani 1 d . .
F24 F 0.8809(2) -0.0079(2) 0.2860(2) 0.0673(7) Uani 1 d . .
F25 F 0.7607(2) 0.0330(2) 0.22318(12) 0.0519(6) Uani 1 d . .
F26 F 0.7876(2) 0.0729(2) 0.34541(13) 0.0609(7) Uani 1 d . .
P30 P 0.05111(7) 0.78970(6) 0.20956(5) 0.0391(2) Uani 1 d . .
F31 F 0.0569(2) 0.7502(2) 0.12713(13) 0.0712(8) Uani 1 d . .
F32 F 0.0602(2) 0.8792(2) 0.1845(2) 0.0735(8) Uani 1 d . .
F33 F 0.1733(2) 0.8113(2) 0.22030(15) 0.0632(7) Uani 1 d . .
F34 F 0.0431(2) 0.7003(2) 0.2337(2) 0.0692(8) Uani 1 d . .
F35 F -0.0694(2) 0.7685(2) 0.1977(2) 0.0719(8) Uani 1 d . .
F36 F 0.0467(2) 0.8296(2) 0.29150(13) 0.0659(7) Uani 1 d . .
P40 P 0.50045(8) 0.57451(7) 0.26498(7) 0.0516(3) Uani 1 d D .
F41 F 0.6127(2) 0.5815(2) 0.2428(2) 0.1110(14) Uani 1 d D .
F42 F 0.4820(5) 0.6210(5) 0.2024(3) 0.140(2) Uani 0.75 d PD 1
F43 F 0.5381(3) 0.6669(2) 0.3172(2) 0.0691(10) Uani 0.75 d PD 1
F44 F 0.5252(4) 0.5383(4) 0.3363(2) 0.096(2) Uani 0.75 d PD 1
F45 F 0.4670(3) 0.4808(3) 0.2264(4) 0.093(2) Uani 0.75 d PD 1
F42' F 0.5152(13) 0.6669(8) 0.2661(11) 0.095(4) Uiso 0.25 d PD 2
F43' F 0.5296(15) 0.5906(13) 0.3397(8) 0.111(6) Uiso 0.25 d PD 2
F44' F 0.4917(17) 0.4789(11) 0.2705(12) 0.125(7) Uiso 0.25 d PD 2
F45' F 0.4645(15) 0.5365(15) 0.1788(9) 0.126(6) Uiso 0.25 d PD 2
F46 F 0.3866(2) 0.5657(2) 0.2843(2) 0.0924(11) Uani 1 d D .
N80 N 0.5110(3) 0.8681(3) 0.1026(2) 0.0618(10) Uani 1 d . .
C81 C 0.4488(3) 0.8173(3) 0.1193(2) 0.0477(9) Uani 1 d . .
C82 C 0.3693(4) 0.7531(4) 0.1412(3) 0.081(2) Uani 1 d . .
H82A H 0.3750 0.6973 0.1183 0.121 Uiso 1 d R .
H82B H 0.3026 0.7614 0.1262 0.121 Uiso 1 d R .
H82C H 0.3758 0.7568 0.1942 0.121 Uiso 1 d R .
N83 N -0.2183(4) 0.2930(4) 0.4444(4) 0.126(2) Uani 1 d . .
C84 C -0.1600(4) 0.2601(4) 0.4645(3) 0.0753(15) Uani 1 d . .
C85 C -0.0866(4) 0.2188(3) 0.4893(3) 0.0680(13) Uani 1 d . .
H85A H -0.0947 0.1640 0.4583 0.102 Uiso 1 d R .
H85B H -0.0972 0.2101 0.5396 0.102 Uiso 1 d R .
H85C H -0.0174 0.2541 0.4868 0.102 Uiso 1 d R .
N86 N 0.5804(5) 0.8843(3) 0.3219(3) 0.093(2) Uani 1 d . .
C87 C 0.6268(4) 0.8597(3) 0.2785(2) 0.0569(11) Uani 1 d . .
C88 C 0.6846(3) 0.8283(3) 0.2235(2) 0.0564(11) Uani 1 d . .
H88A H 0.7578 0.8513 0.2375 0.085 Uiso 1 d R .
H88B H 0.6677 0.8457 0.1773 0.085 Uiso 1 d R .
H88C H 0.6680 0.7664 0.2178 0.085 Uiso 1 d R .
N89 N 0.3010(4) 0.8691(3) 0.4218(3) 0.099(2) Uani 1 d . .
C90 C 0.3128(4) 0.8065(3) 0.3990(3) 0.0660(12) Uani 1 d . .
C91 C 0.3349(7) 0.7274(5) 0.3749(5) 0.148(4) Uani 1 d . .
H91A H 0.2873 0.6969 0.3333 0.222 Uiso 1 d R .
H91B H 0.3273 0.6936 0.4145 0.222 Uiso 1 d R .
H91C H 0.4052 0.7371 0.3602 0.222 Uiso 1 d R .
N92 N 0.6209(4) 0.4559(4) 0.4685(3) 0.105(2) Uani 1 d . .
C93 C 0.6356(4) 0.4237(4) 0.4133(4) 0.080(2) Uani 1 d . .
C94 C 0.6519(5) 0.3819(5) 0.3412(4) 0.106(2) Uani 1 d . .
H94A H 0.6434 0.3213 0.3418 0.158 Uiso 1 d R .
H94B H 0.7213 0.4070 0.3286 0.158 Uiso 1 d R .
H94C H 0.6020 0.3899 0.3050 0.158 Uiso 1 d R .
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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'
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
_geom_angle_publ_flag
C6 N1 C2 120.6(3) . . ?
C6 N1 C38 120.1(3) . . ?
C2 N1 C38 119.1(3) . . ?
N1 C2 C3 120.2(3) . . ?
C2 C3 C4 120.6(3) . . ?
C5 C4 C3 117.5(3) . . ?
C5 C4 C7 121.2(3) . . ?
C3 C4 C7 121.1(3) . . ?
C6 C5 C4 120.2(3) . . ?
N1 C6 C5 120.7(3) . . ?
C8 C7 C12 117.4(3) . . ?
C8 C7 C4 121.3(3) . . ?
C12 C7 C4 121.1(3) . . ?
C9 C8 C7 120.8(3) . . ?
N10 C9 C8 120.2(3) . . ?
C11 N10 C9 120.6(3) . . ?
C11 N10 C13 119.7(3) . . ?
C9 N10 C13 119.8(3) . . ?
N10 C11 C12 120.9(3) . . ?
C11 C12 C7 119.6(3) . . ?
N10 C13 C14 110.2(3) . . ?
N18 C14 N15 110.2(3) . . ?
N18 C14 C13 122.8(3) . . ?
N15 C14 C13 127.0(3) . . ?
C14 N15 C16 102.5(3) . . ?
N17 C16 N15 114.7(3) . . ?
N17 C16 C19 121.6(4) . . ?
N15 C16 C19 123.7(3) . . ?
C16 N17 N18 102.0(3) . . ?
C14 N18 N17 110.6(3) . . ?
N20 C19 C16 110.5(3) . . ?
C21 N20 C25 120.2(3) . . ?
C21 N20 C19 118.3(3) . . ?
C25 N20 C19 121.5(3) . . ?
N20 C21 C22 120.3(3) . . ?
C21 C22 C23 120.9(3) . . ?
C22 C23 C24 116.8(3) . . ?
C22 C23 C26 121.1(3) . . ?
C24 C23 C26 121.8(3) . . ?
C25 C24 C23 119.7(3) . . ?
N20 C25 C24 121.5(3) . . ?
C27 C26 C31 116.9(3) . . ?
C27 C26 C23 120.6(3) . . ?
C31 C26 C23 122.1(3) . . ?
C28 C27 C26 121.0(3) . . ?
N29 C28 C27 120.4(3) . . ?
C30 N29 C28 120.2(3) . . ?
C30 N29 C32 119.6(3) . . ?
C28 N29 C32 120.2(3) . . ?
N29 C30 C31 121.4(3) . . ?
C30 C31 C26 119.7(3) . . ?
N29 C32 C33 110.4(3) . . ?
N37 C33 N34 115.0(3) . . ?
N37 C33 C32 121.2(3) . . ?
N34 C33 C32 123.8(3) . . ?
C35 N34 C33 101.9(3) . . ?
N36 C35 N34 110.6(3) . . ?
N36 C35 C38 122.6(3) . . ?
N34 C35 C38 126.7(3) . . ?
C35 N36 N37 110.2(3) . . ?
C33 N37 N36 102.3(3) . . ?
N1 C38 C35 109.1(2) . . ?
C76 O41 C42 116.0(3) . . ?
O41 C42 C43 109.2(3) . . ?
O44 C43 C42 109.5(3) . . ?
C45 O44 C43 109.7(3) . . ?
O44 C45 C46 108.3(3) . . ?
O47 C46 C45 107.3(3) . . ?
C46 O47 C48 113.6(3) . . ?
O47 C48 C49 113.1(3) . . ?
O50 C49 C48 110.2(3) . . ?
C51 O50 C49 110.3(3) . . ?
O50 C51 C52 111.2(3) . . ?
O53 C52 C51 109.5(3) . . ?
C54 O53 C52 116.7(3) . . ?
O53 C54 C55 124.7(3) . . ?
O53 C54 C59 116.4(3) . . ?
C55 C54 C59 118.9(4) . . ?
C54 C55 C56 120.7(4) . . ?
C57 C56 C55 120.6(3) . . ?
O60 C57 C56 124.3(3) . . ?
O60 C57 C58 116.7(3) . . ?
C56 C57 C58 118.9(3) . . ?
C59 C58 C57 120.5(3) . . ?
C58 C59 C54 120.3(3) . . ?
C57 O60 C61 116.4(3) . . ?
O60 C61 C62 109.7(3) . . ?
O63 C62 C61 111.1(3) . . ?
C64 O63 C62 110.5(3) . . ?
O63 C64 C65 110.1(3) . . ?
O66 C65 C64 115.2(3) . . ?
C67 O66 C65 112.8(3) . . ?
O66 C67 C68 109.0(3) . . ?
O69 C68 C67 108.1(3) . . ?
C68 O69 C70 111.5(3) . . ?
O69 C70 C71 108.6(3) . . ?
O72 C71 C70 108.1(3) . . ?
C73 O72 C71 117.5(3) . . ?
O72 C73 C78 115.6(3) . . ?
O72 C73 C74 125.1(3) . . ?
C78 C73 C74 119.3(3) . . ?
C75 C74 C73 119.3(3) . . ?
C74 C75 C76 121.3(3) . . ?
O41 C76 C75 116.8(3) . . ?
O41 C76 C77 124.0(3) . . ?
C75 C76 C77 119.2(3) . . ?
C78 C77 C76 119.8(3) . . ?
C77 C78 C73 121.1(3) . . ?
F16 P10 F12 91.0(2) . . ?
F16 P10 F13 91.4(2) . . ?
F12 P10 F13 90.23(14) . . ?
F16 P10 F15 89.2(2) . . ?
F12 P10 F15 90.78(15) . . ?
F13 P10 F15 178.78(15) . . ?
F16 P10 F11 178.9(2) . . ?
F12 P10 F11 89.7(2) . . ?
F13 P10 F11 89.4(2) . . ?
F15 P10 F11 89.9(2) . . ?
F16 P10 F14 91.2(2) . . ?
F12 P10 F14 177.8(2) . . ?
F13 P10 F14 89.77(13) . . ?
F15 P10 F14 89.20(14) . . ?
F11 P10 F14 88.0(2) . . ?
F24 P20 F22 178.8(2) . . ?
F24 P20 F25 90.75(14) . . ?
F22 P20 F25 90.50(14) . . ?
F24 P20 F26 90.4(2) . . ?
F22 P20 F26 89.52(15) . . ?
F25 P20 F26 90.60(13) . . ?
F24 P20 F21 90.20(15) . . ?
F22 P20 F21 89.84(14) . . ?
F25 P20 F21 90.11(13) . . ?
F26 P20 F21 179.05(15) . . ?
F24 P20 F23 89.63(14) . . ?
F22 P20 F23 89.13(14) . . ?
F25 P20 F23 179.45(14) . . ?
F26 P20 F23 89.81(13) . . ?
F21 P20 F23 89.48(13) . . ?
F35 P30 F34 89.9(2) . . ?
F35 P30 F36 90.6(2) . . ?
F34 P30 F36 89.9(2) . . ?
F35 P30 F32 90.5(2) . . ?
F34 P30 F32 179.18(15) . . ?
F36 P30 F32 90.8(2) . . ?
F35 P30 F31 90.0(2) . . ?
F34 P30 F31 90.4(2) . . ?
F36 P30 F31 179.3(2) . . ?
F32 P30 F31 88.9(2) . . ?
F35 P30 F33 179.2(2) . . ?
F34 P30 F33 90.5(2) . . ?
F36 P30 F33 90.12(15) . . ?
F32 P30 F33 89.06(15) . . ?
F31 P30 F33 89.27(15) . . ?
F43' P40 F42' 88.9(11) . . ?
F42 P40 F45 100.8(4) . . ?
F43' P40 F41 93.5(8) . . ?
F42' P40 F41 90.1(6) . . ?
F42 P40 F41 89.0(3) . . ?
F45 P40 F41 90.7(2) . . ?
F43' P40 F44' 86.1(11) . . ?
F42' P40 F44' 174.6(11) . . ?
F41 P40 F44' 88.2(8) . . ?
F43' P40 F46 88.4(8) . . ?
F42' P40 F46 90.6(6) . . ?
F42 P40 F46 89.9(3) . . ?
F45 P40 F46 87.7(2) . . ?
F41 P40 F46 177.9(2) . . ?
F44' P40 F46 91.3(8) . . ?
F42 P40 F44 172.4(4) . . ?
F45 P40 F44 86.7(3) . . ?
F41 P40 F44 90.6(3) . . ?
F46 P40 F44 90.8(3) . . ?
F42 P40 F43 88.2(3) . . ?
F45 P40 F43 171.0(3) . . ?
F41 P40 F43 90.1(2) . . ?
F46 P40 F43 91.6(2) . . ?
F44 P40 F43 84.2(3) . . ?
F43' P40 F45' 169.0(12) . . ?
F42' P40 F45' 102.1(11) . . ?
F41 P40 F45' 86.2(7) . . ?
F44' P40 F45' 82.9(11) . . ?
F46 P40 F45' 91.7(7) . . ?
N80 C81 C82 179.4(4) . . ?
N83 C84 C85 179.6(7) . . ?
N86 C87 C88 179.5(6) . . ?
N89 C90 C91 174.8(7) . . ?
N92 C93 C94 178.5(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C6 1.342(4) . ?
N1 C2 1.358(4) . ?
N1 C38 1.484(4) . ?
C2 C3 1.363(5) . ?
C3 C4 1.399(4) . ?
C4 C5 1.392(4) . ?
C4 C7 1.488(4) . ?
C5 C6 1.374(4) . ?
C7 C8 1.384(4) . ?
C7 C12 1.403(4) . ?
C8 C9 1.366(5) . ?
C9 N10 1.352(4) . ?
N10 C11 1.339(4) . ?
N10 C13 1.482(4) . ?
C11 C12 1.372(5) . ?
C13 C14 1.496(5) . ?
C14 N18 1.324(5) . ?
C14 N15 1.327(4) . ?
N15 C16 1.366(5) . ?
C16 N17 1.320(5) . ?
C16 C19 1.498(5) . ?
N17 N18 1.359(5) . ?
C19 N20 1.497(5) . ?
N20 C21 1.339(5) . ?
N20 C25 1.340(5) . ?
C21 C22 1.375(5) . ?
C22 C23 1.394(5) . ?
C23 C24 1.398(5) . ?
C23 C26 1.494(5) . ?
C24 C25 1.374(5) . ?
C26 C27 1.392(5) . ?
C26 C31 1.395(5) . ?
C27 C28 1.367(5) . ?
C28 N29 1.340(4) . ?
N29 C30 1.339(4) . ?
N29 C32 1.493(4) . ?
C30 C31 1.374(5) . ?
C32 C33 1.500(4) . ?
C33 N37 1.316(4) . ?
C33 N34 1.368(4) . ?
N34 C35 1.331(4) . ?
C35 N36 1.327(4) . ?
C35 C38 1.496(4) . ?
N36 N37 1.357(4) . ?
O41 C76 1.375(4) . ?
O41 C42 1.454(5) . ?
C42 C43 1.462(6) . ?
C43 O44 1.422(4) . ?
O44 C45 1.406(5) . ?
C45 C46 1.489(5) . ?
C46 O47 1.424(4) . ?
O47 C48 1.433(4) . ?
C48 C49 1.497(5) . ?
C49 O50 1.422(4) . ?
O50 C51 1.420(4) . ?
C51 C52 1.490(5) . ?
C52 O53 1.430(5) . ?
O53 C54 1.371(5) . ?
C54 C55 1.376(5) . ?
C54 C59 1.404(5) . ?
C55 C56 1.390(5) . ?
C56 C57 1.380(5) . ?
C57 O60 1.375(4) . ?
C57 C58 1.397(5) . ?
C58 C59 1.376(5) . ?
O60 C61 1.436(4) . ?
C61 C62 1.495(6) . ?
C62 O63 1.423(4) . ?
O63 C64 1.422(4) . ?
C64 C65 1.498(6) . ?
C65 O66 1.434(5) . ?
O66 C67 1.429(4) . ?
C67 C68 1.484(5) . ?
C68 O69 1.421(4) . ?
O69 C70 1.428(4) . ?
C70 C71 1.483(5) . ?
C71 O72 1.439(4) . ?
O72 C73 1.370(4) . ?
C73 C78 1.383(5) . ?
C73 C74 1.396(5) . ?
C74 C75 1.380(5) . ?
C75 C76 1.384(5) . ?
C76 C77 1.389(5) . ?
C77 C78 1.376(5) . ?
P10 F16 1.574(3) . ?
P10 F12 1.582(2) . ?
P10 F13 1.584(2) . ?
P10 F15 1.585(2) . ?
P10 F11 1.593(3) . ?
P10 F14 1.595(2) . ?
P20 F24 1.576(3) . ?
P20 F22 1.586(2) . ?
P20 F25 1.591(2) . ?
P20 F26 1.601(2) . ?
P20 F21 1.603(2) . ?
P20 F23 1.609(2) . ?
P30 F35 1.580(3) . ?
P30 F34 1.581(3) . ?
P30 F36 1.583(2) . ?
P30 F32 1.589(3) . ?
P30 F31 1.593(2) . ?
P30 F33 1.600(2) . ?
P40 F43' 1.40(2) . ?
P40 F42' 1.485(13) . ?
P40 F42 1.528(4) . ?
P40 F45 1.558(4) . ?
P40 F41 1.568(3) . ?
P40 F44' 1.57(2) . ?
P40 F46 1.570(3) . ?
P40 F44 1.589(4) . ?
P40 F43 1.641(4) . ?
P40 F45' 1.65(2) . ?
N80 C81 1.120(5) . ?
C81 C82 1.429(7) . ?
N83 C84 1.138(7) . ?
C84 C85 1.430(7) . ?
N86 C87 1.131(6) . ?
C87 C88 1.426(6) . ?
N89 C90 1.111(7) . ?
C90 C91 1.421(8) . ?
N92 C93 1.136(7) . ?
C93 C94 1.470(9) . ?
