#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:11:52 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180172 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/68/7106803.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_7106803
loop_
_publ_author_name
'Xuzhou Yan'
'Mingming Zhang'
'Peifa Wei'
'Bo Zheng'
'Xiaodong Chi'
'Xiaofan Ji'
'Feihe Huang'
_publ_section_title
;
 pH-responsive Assembly and Disassembly of a Supramolecular Cryptand-based
 Pseudorotaxane Driven by p-p Stacking Interactions
;
_journal_name_full               Chem.Commun.
_journal_page_first              9840
_journal_paper_doi               10.1039/c1cc13472h
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C42 H50 N2 O14, C12 H12 N2, 2(F6 P)'
_chemical_formula_sum            'C54 H62 F12 N4 O14 P2'
_chemical_formula_weight         1281.02
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 100.794(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8701(3)
_cell_length_b                   22.6954(6)
_cell_length_c                   22.8977(6)
_cell_measurement_reflns_used    13753
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.5546
_cell_measurement_theta_min      3.8922
_cell_volume                     5548.9(3)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis PRO'
_computing_data_reduction        'CrysAlis PRO'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  OLEX2
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            31682
_diffrn_reflns_theta_full        66.66
_diffrn_reflns_theta_max         66.66
_diffrn_reflns_theta_min         3.90
_exptl_absorpt_coefficient_mu    1.700
_exptl_absorpt_correction_T_max  0.7495
_exptl_absorpt_correction_T_min  0.6476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2656
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.969
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         9701
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0724P)²+2.6672P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1224
_refine_ls_wR_factor_ref         0.1325
_reflns_number_gt                8046
_reflns_number_total             9701
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc13472h.txt
_cod_data_source_block           110331_xz_229a
_cod_original_cell_volume        5549.0(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7106803
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.78636(5) 0.20700(3) 0.51788(3) 0.02552(15) Uani 1 1 d . . .
P2 P 0.25403(5) 0.21090(2) 0.44340(3) 0.02287(15) Uani 1 1 d . . .
F1 F 0.81256(17) 0.18253(9) 0.58381(7) 0.0511(5) Uani 1 1 d . . .
F2 F 0.65470(16) 0.23167(9) 0.52639(12) 0.0722(7) Uani 1 1 d . . .
F3 F 0.7595(2) 0.23113(9) 0.45107(8) 0.0670(6) Uani 1 1 d . . .
F4 F 0.91673(14) 0.18224(8) 0.50871(8) 0.0490(4) Uani 1 1 d . . .
F5 F 0.85060(15) 0.26805(7) 0.54081(8) 0.0456(4) Uani 1 1 d . . .
F6 F 0.72030(13) 0.14576(6) 0.49486(6) 0.0313(3) Uani 1 1 d . . .
F7 F 0.39647(13) 0.21718(7) 0.47804(7) 0.0377(4) Uani 1 1 d . . .
F8 F 0.30085(15) 0.22062(8) 0.38139(7) 0.0423(4) Uani 1 1 d . . .
F9 F 0.27618(16) 0.14173(6) 0.43807(7) 0.0392(4) Uani 1 1 d . . .
F10 F 0.21053(15) 0.20114(7) 0.50535(7) 0.0393(4) Uani 1 1 d . . .
F11 F 0.23598(14) 0.28003(6) 0.44885(8) 0.0406(4) Uani 1 1 d . . .
F12 F 0.11475(14) 0.20400(7) 0.40812(8) 0.0405(4) Uani 1 1 d . . .
O1 O 0.9725(2) 0.03787(10) 0.05869(10) 0.0517(5) Uani 1 1 d . . .
O2 O 0.8685(2) 0.03290(8) 0.13332(9) 0.0442(5) Uani 1 1 d . . .
O3 O 0.89697(15) 0.07105(7) 0.34200(7) 0.0260(4) Uani 1 1 d . . .
O4 O 0.78519(14) 0.00657(7) 0.41922(7) 0.0246(3) Uani 1 1 d . . .
O5 O 0.55402(14) -0.04478(7) 0.42858(7) 0.0235(3) Uani 1 1 d . . .
O6 O 0.31662(14) -0.00164(7) 0.36379(7) 0.0229(3) Uani 1 1 d . . .
O7 O 0.21246(14) 0.05956(7) 0.25763(7) 0.0222(3) Uani 1 1 d . . .
O8 O 0.14613(14) 0.25641(6) 0.18758(7) 0.0222(3) Uani 1 1 d . . .
O9 O 0.21652(14) 0.37346(7) 0.20100(7) 0.0222(3) Uani 1 1 d . . .
O10 O 0.43529(15) 0.43238(7) 0.24893(8) 0.0284(4) Uani 1 1 d . . .
O11 O 0.66339(15) 0.36944(7) 0.25177(8) 0.0318(4) Uani 1 1 d . . .
O12 O 0.79322(16) 0.26104(7) 0.26012(7) 0.0274(4) Uani 1 1 d . . .
O13 O 0.46992(16) 0.07085(7) 0.08416(8) 0.0303(4) Uani 1 1 d . . .
O14 O 0.27283(15) 0.04148(7) 0.04717(7) 0.0244(3) Uani 1 1 d . . .
N1 N 0.9059(2) -0.08225(10) 0.14632(11) 0.0388(5) Uani 1 1 d . . .
N2 N 0.3427(2) -0.06910(9) 0.03221(10) 0.0310(5) Uani 1 1 d . . .
N3 N 0.45808(16) 0.25238(8) 0.22416(8) 0.0196(4) Uani 1 1 d . . .
N4 N 0.52941(16) 0.18519(8) 0.32842(8) 0.0214(4) Uani 1 1 d . . .
C1 C 0.9307(3) -0.13965(13) 0.15380(16) 0.0495(8) Uani 1 1 d . . .
H1 H 0.8916 -0.1605 0.1801 0.059 Uiso 1 1 calc R . .
C2 C 1.0122(3) -0.16994(14) 0.12412(17) 0.0543(9) Uani 1 1 d . . .
H2 H 1.0259 -0.2101 0.1303 0.065 Uiso 1 1 calc R . .
C3 C 1.0716(3) -0.13967(16) 0.08588(15) 0.0549(9) Uani 1 1 d . . .
H3 H 1.1282 -0.1586 0.0664 0.066 Uiso 1 1 calc R . .
C4 C 1.0458(3) -0.08052(15) 0.07676(13) 0.0459(7) Uani 1 1 d . . .
H4 H 1.0834 -0.0589 0.0504 0.055 Uiso 1 1 calc R . .
C5 C 0.9630(2) -0.05419(12) 0.10763(11) 0.0314(6) Uani 1 1 d . . .
C6 C 0.9358(2) 0.00976(12) 0.09658(11) 0.0295(5) Uani 1 1 d . . .
C7 C 0.8478(3) 0.09553(12) 0.12909(13) 0.0428(7) Uani 1 1 d . . .
H7A H 0.7685 0.1037 0.1030 0.051 Uiso 1 1 calc R . .
H7B H 0.9139 0.1142 0.1126 0.051 Uiso 1 1 calc R . .
C8 C 0.8463(2) 0.11972(11) 0.18984(11) 0.0278(5) Uani 1 1 d . . .
C9 C 0.8698(2) 0.08470(10) 0.23973(11) 0.0270(5) Uani 1 1 d . . .
H9 H 0.8858 0.0447 0.2363 0.032 Uiso 1 1 calc R . .
C10 C 0.86948(19) 0.10935(10) 0.29543(10) 0.0224(5) Uani 1 1 d . . .
C11 C 0.8443(2) 0.16852(10) 0.30138(10) 0.0222(5) Uani 1 1 d . . .
H11 H 0.8436 0.1848 0.3386 0.027 Uiso 1 1 calc R . .
C12 C 0.8200(2) 0.20322(10) 0.25016(11) 0.0231(5) Uani 1 1 d . . .
C13 C 0.8212(2) 0.17984(11) 0.19436(11) 0.0258(5) Uani 1 1 d . . .
H13 H 0.8055 0.2036 0.1607 0.031 Uiso 1 1 calc R . .
C14 C 0.8919(2) 0.09278(10) 0.40042(10) 0.0245(5) Uani 1 1 d . . .
H14A H 0.8156 0.1152 0.3998 0.029 Uiso 1 1 calc R . .
H14B H 0.9630 0.1182 0.4146 0.029 Uiso 1 1 calc R . .
C15 C 0.8946(2) 0.04003(10) 0.43984(11) 0.0249(5) Uani 1 1 d . . .
H15A H 0.9686 0.0165 0.4385 0.030 Uiso 1 1 calc R . .
H15B H 0.8969 0.0523 0.4806 0.030 Uiso 1 1 calc R . .
C16 C 0.7772(2) -0.04435(10) 0.45395(10) 0.0227(5) Uani 1 1 d . . .
H16A H 0.7718 -0.0331 0.4943 0.027 Uiso 1 1 calc R . .
H16B H 0.8515 -0.0684 0.4554 0.027 Uiso 1 1 calc R . .
C17 C 0.6632(2) -0.07850(10) 0.42663(10) 0.0224(5) Uani 1 1 d . . .
H17A H 0.6670 -0.0880 0.3857 0.027 Uiso 1 1 calc R . .
H17B H 0.6600 -0.1151 0.4481 0.027 Uiso 1 1 calc R . .
C18 C 0.4448(2) -0.07974(10) 0.41097(11) 0.0245(5) Uani 1 1 d . . .
H18A H 0.4460 -0.1127 0.4380 0.029 Uiso 1 1 calc R . .
H18B H 0.4429 -0.0953 0.3713 0.029 Uiso 1 1 calc R . .
C19 C 0.3307(2) -0.04278(11) 0.41157(11) 0.0262(5) Uani 1 1 d . . .
H19A H 0.2572 -0.0678 0.4074 0.031 Uiso 1 1 calc R . .
H19B H 0.3392 -0.0219 0.4491 0.031 Uiso 1 1 calc R . .
C20 C 0.19804(19) 0.02692(10) 0.35508(10) 0.0212(4) Uani 1 1 d . . .
H20A H 0.1798 0.0393 0.3931 0.025 Uiso 1 1 calc R . .
H20B H 0.1331 -0.0003 0.3370 0.025 Uiso 1 1 calc R . .
C21 C 0.1992(2) 0.07953(10) 0.31559(9) 0.0196(4) Uani 1 1 d . . .
H21A H 0.1218 0.1015 0.3130 0.023 Uiso 1 1 calc R . .
H21B H 0.2684 0.1053 0.3319 0.023 Uiso 1 1 calc R . .
C22 C 0.20472(19) 0.10149(10) 0.21426(10) 0.0193(4) Uani 1 1 d . . .
C23 C 0.18020(19) 0.16049(10) 0.22275(10) 0.0199(4) Uani 1 1 d . . .
H23 H 0.1711 0.1742 0.2600 0.024 Uiso 1 1 calc R . .
C24 C 0.16936(19) 0.19897(9) 0.17444(10) 0.0194(4) Uani 1 1 d . . .
C25 C 0.18439(19) 0.17954(9) 0.11873(10) 0.0195(4) Uani 1 1 d . . .
H25 H 0.1756 0.2055 0.0868 0.023 Uiso 1 1 calc R . .
C26 C 0.21304(19) 0.12002(10) 0.11164(10) 0.0203(4) Uani 1 1 d . . .
C27 C 0.2228(2) 0.08116(10) 0.15853(10) 0.0211(4) Uani 1 1 d . . .
H27 H 0.2412 0.0417 0.1533 0.025 Uiso 1 1 calc R . .
C28 C 0.1187(2) 0.29681(9) 0.13873(10) 0.0213(4) Uani 1 1 d . . .
H28A H 0.0430 0.2849 0.1118 0.026 Uiso 1 1 calc R . .
H28B H 0.1870 0.2976 0.1169 0.026 Uiso 1 1 calc R . .
C29 C 0.1015(2) 0.35643(10) 0.16429(10) 0.0228(5) Uani 1 1 d . . .
H29A H 0.0778 0.3848 0.1325 0.027 Uiso 1 1 calc R . .
H29B H 0.0356 0.3550 0.1876 0.027 Uiso 1 1 calc R . .
C30 C 0.2125(2) 0.43240(10) 0.22245(11) 0.0240(5) Uani 1 1 d . . .
H30A H 0.1355 0.4389 0.2371 0.029 Uiso 1 1 calc R . .
H30B H 0.2158 0.4603 0.1907 0.029 Uiso 1 1 calc R . .
C31 C 0.3233(2) 0.44071(11) 0.27170(11) 0.0275(5) Uani 1 1 d . . .
H31A H 0.3220 0.4801 0.2881 0.033 Uiso 1 1 calc R . .
H31B H 0.3199 0.4125 0.3032 0.033 Uiso 1 1 calc R . .
C32 C 0.5421(2) 0.43736(11) 0.29562(12) 0.0324(6) Uani 1 1 d . . .
H32A H 0.5377 0.4078 0.3258 0.039 Uiso 1 1 calc R . .
H32B H 0.5430 0.4759 0.3140 0.039 Uiso 1 1 calc R . .
C33 C 0.6582(2) 0.42903(11) 0.27146(12) 0.0325(6) Uani 1 1 d . . .
H33A H 0.6587 0.4558 0.2385 0.039 Uiso 1 1 calc R . .
H33B H 0.7308 0.4375 0.3020 0.039 Uiso 1 1 calc R . .
C34 C 0.7769(2) 0.36124(11) 0.23127(12) 0.0307(5) Uani 1 1 d . . .
H34A H 0.8471 0.3692 0.2632 0.037 Uiso 1 1 calc R . .
H34B H 0.7811 0.3885 0.1991 0.037 Uiso 1 1 calc R . .
C35 C 0.7848(2) 0.29992(10) 0.21015(11) 0.0267(5) Uani 1 1 d . . .
H35A H 0.7110 0.2906 0.1807 0.032 Uiso 1 1 calc R . .
H35B H 0.8579 0.2954 0.1920 0.032 Uiso 1 1 calc R . .
C36 C 0.2279(2) 0.10114(10) 0.05026(10) 0.0258(5) Uani 1 1 d . . .
H36A H 0.1476 0.1047 0.0237 0.031 Uiso 1 1 calc R . .
H36B H 0.2858 0.1278 0.0362 0.031 Uiso 1 1 calc R . .
C37 C 0.3964(2) 0.03295(10) 0.06401(10) 0.0223(5) Uani 1 1 d . . .
C38 C 0.4331(2) -0.02978(10) 0.05534(9) 0.0221(5) Uani 1 1 d . . .
C39 C 0.5566(2) -0.04379(10) 0.07204(9) 0.0228(5) Uani 1 1 d . . .
H39 H 0.6154 -0.0153 0.0874 0.027 Uiso 1 1 calc R . .
C40 C 0.5915(2) -0.10110(12) 0.06557(11) 0.0314(5) Uani 1 1 d . . .
H40 H 0.6751 -0.1120 0.0766 0.038 Uiso 1 1 calc R . .
C41 C 0.5027(2) -0.14287(11) 0.04259(11) 0.0293(5) Uani 1 1 d . . .
H41 H 0.5257 -0.1819 0.0384 0.035 Uiso 1 1 calc R . .
C42 C 0.3794(2) -0.12552(11) 0.02611(11) 0.0301(5) Uani 1 1 d . . .
H42 H 0.3197 -0.1534 0.0103 0.036 Uiso 1 1 calc R . .
C43 C 0.5440(2) 0.15362(11) 0.37932(11) 0.0253(5) Uani 1 1 d . . .
H43 H 0.5512 0.1730 0.4156 0.030 Uiso 1 1 calc R . .
C44 C 0.5483(2) 0.09311(11) 0.37784(11) 0.0279(5) Uani 1 1 d . . .
H44 H 0.5594 0.0715 0.4130 0.033 Uiso 1 1 calc R . .
C45 C 0.5362(2) 0.06475(10) 0.32383(12) 0.0282(5) Uani 1 1 d . . .
H45 H 0.5402 0.0239 0.3222 0.034 Uiso 1 1 calc R . .
C46 C 0.5179(2) 0.09766(10) 0.27195(11) 0.0248(5) Uani 1 1 d . . .
H46 H 0.5075 0.0787 0.2353 0.030 Uiso 1 1 calc R . .
C47 C 0.51490(19) 0.15843(10) 0.27429(10) 0.0201(4) Uani 1 1 d . . .
C48 C 0.49687(18) 0.19570(10) 0.22063(10) 0.0197(4) Uani 1 1 d . . .
C49 C 0.5165(2) 0.17470(10) 0.16648(10) 0.0241(5) Uani 1 1 d . . .
H49 H 0.5442 0.1363 0.1633 0.029 Uiso 1 1 calc R . .
C50 C 0.4949(2) 0.21093(11) 0.11699(11) 0.0262(5) Uani 1 1 d . . .
H50 H 0.5064 0.1966 0.0803 0.031 Uiso 1 1 calc R . .
C51 C 0.4562(2) 0.26827(11) 0.12208(11) 0.0261(5) Uani 1 1 d . . .
H51 H 0.4423 0.2930 0.0891 0.031 Uiso 1 1 calc R . .
C52 C 0.4385(2) 0.28841(10) 0.17664(11) 0.0230(5) Uani 1 1 d . . .
H52 H 0.4129 0.3271 0.1807 0.028 Uiso 1 1 calc R . .
C53 C 0.4336(2) 0.27431(10) 0.28193(10) 0.0227(5) Uani 1 1 d . . .
H53A H 0.3517 0.2613 0.2877 0.027 Uiso 1 1 calc R . .
H53B H 0.4351 0.3170 0.2825 0.027 Uiso 1 1 calc R . .
C54 C 0.5336(2) 0.25043(10) 0.33083(10) 0.0240(5) Uani 1 1 d . . .
H54A H 0.6153 0.2643 0.3256 0.029 Uiso 1 1 calc R . .
H54B H 0.5192 0.2640 0.3692 0.029 Uiso 1 1 calc 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'
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'
O O 0.0492 0.0322 '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
F4 P1 F2 179.38(12) . . ?
F4 P1 F1 89.79(11) . . ?
F2 P1 F1 90.68(13) . . ?
F4 P1 F5 90.26(9) . . ?
F2 P1 F5 90.14(10) . . ?
F1 P1 F5 90.07(10) . . ?
F4 P1 F3 90.14(12) . . ?
F2 P1 F3 89.38(14) . . ?
F1 P1 F3 179.49(10) . . ?
F5 P1 F3 90.44(10) . . ?
F4 P1 F6 90.32(9) . . ?
F2 P1 F6 89.29(9) . . ?
F1 P1 F6 89.94(8) . . ?
F5 P1 F6 179.42(10) . . ?
F3 P1 F6 89.55(9) . . ?
F12 P2 F11 90.99(8) . . ?
F12 P2 F10 91.47(9) . . ?
F11 P2 F10 90.33(9) . . ?
F12 P2 F9 90.42(9) . . ?
F11 P2 F9 178.43(9) . . ?
F10 P2 F9 90.32(8) . . ?
F12 P2 F7 178.75(10) . . ?
F11 P2 F7 89.73(8) . . ?
F10 P2 F7 89.55(9) . . ?
F9 P2 F7 88.85(9) . . ?
F12 P2 F8 89.63(9) . . ?
F11 P2 F8 89.88(9) . . ?
F10 P2 F8 178.87(9) . . ?
F9 P2 F8 89.44(9) . . ?
F7 P2 F8 89.35(9) . . ?
C6 O2 C7 116.6(2) . . ?
C10 O3 C14 117.90(17) . . ?
C16 O4 C15 112.76(17) . . ?
C17 O5 C18 110.40(17) . . ?
C20 O6 C19 111.75(16) . . ?
C22 O7 C21 116.68(16) . . ?
C24 O8 C28 117.15(17) . . ?
C29 O9 C30 112.17(16) . . ?
C31 O10 C32 110.28(18) . . ?
C34 O11 C33 108.52(18) . . ?
C12 O12 C35 116.08(19) . . ?
C37 O14 C36 116.80(18) . . ?
C5 N1 C1 116.3(3) . . ?
C42 N2 C38 117.1(2) . . ?
C52 N3 C48 122.03(19) . . ?
C52 N3 C53 119.31(18) . . ?
C48 N3 C53 118.65(18) . . ?
C43 N4 C47 121.5(2) . . ?
C43 N4 C54 119.98(19) . . ?
C47 N4 C54 118.47(18) . . ?
N1 C1 C2 123.4(3) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C3 C2 C1 118.9(3) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 118.6(3) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C3 C4 C5 118.5(3) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 124.2(3) . . ?
N1 C5 C6 118.4(2) . . ?
C4 C5 C6 117.5(3) . . ?
O1 C6 O2 123.1(3) . . ?
O1 C6 C5 123.8(2) . . ?
O2 C6 C5 113.2(2) . . ?
O2 C7 C8 109.1(2) . . ?
O2 C7 H7A 109.9 . . ?
C8 C7 H7A 109.9 . . ?
O2 C7 H7B 109.9 . . ?
C8 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
C9 C8 C13 120.7(2) . . ?
C9 C8 C7 121.8(2) . . ?
C13 C8 C7 117.5(2) . . ?
C8 C9 C10 119.8(2) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
O3 C10 C11 124.1(2) . . ?
O3 C10 C9 115.0(2) . . ?
C11 C10 C9 121.0(2) . . ?
C10 C11 C12 118.3(2) . . ?
C10 C11 H11 120.8 . . ?
C12 C11 H11 120.8 . . ?
O12 C12 C13 123.9(2) . . ?
O12 C12 C11 114.3(2) . . ?
C13 C12 C11 121.7(2) . . ?
C12 C13 C8 118.5(2) . . ?
C12 C13 H13 120.8 . . ?
C8 C13 H13 120.8 . . ?
O3 C14 C15 106.69(18) . . ?
O3 C14 H14A 110.4 . . ?
C15 C14 H14A 110.4 . . ?
O3 C14 H14B 110.4 . . ?
C15 C14 H14B 110.4 . . ?
H14A C14 H14B 108.6 . . ?
O4 C15 C14 107.91(18) . . ?
O4 C15 H15A 110.1 . . ?
C14 C15 H15A 110.1 . . ?
O4 C15 H15B 110.1 . . ?
C14 C15 H15B 110.1 . . ?
H15A C15 H15B 108.4 . . ?
O4 C16 C17 108.74(18) . . ?
O4 C16 H16A 109.9 . . ?
C17 C16 H16A 109.9 . . ?
O4 C16 H16B 109.9 . . ?
C17 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
O5 C17 C16 109.85(18) . . ?
O5 C17 H17A 109.7 . . ?
C16 C17 H17A 109.7 . . ?
O5 C17 H17B 109.7 . . ?
C16 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
O5 C18 C19 109.47(19) . . ?
O5 C18 H18A 109.8 . . ?
C19 C18 H18A 109.8 . . ?
O5 C18 H18B 109.8 . . ?
C19 C18 H18B 109.8 . . ?
H18A C18 H18B 108.2 . . ?
O6 C19 C18 109.27(18) . . ?
O6 C19 H19A 109.8 . . ?
C18 C19 H19A 109.8 . . ?
O6 C19 H19B 109.8 . . ?
C18 C19 H19B 109.8 . . ?
H19A C19 H19B 108.3 . . ?
O6 C20 C21 109.73(17) . . ?
O6 C20 H20A 109.7 . . ?
C21 C20 H20A 109.7 . . ?
O6 C20 H20B 109.7 . . ?
C21 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
O7 C21 C20 108.66(17) . . ?
O7 C21 H21A 110.0 . . ?
C20 C21 H21A 110.0 . . ?
O7 C21 H21B 110.0 . . ?
C20 C21 H21B 110.0 . . ?
H21A C21 H21B 108.3 . . ?
O7 C22 C23 123.9(2) . . ?
O7 C22 C27 115.55(19) . . ?
C23 C22 C27 120.5(2) . . ?
C22 C23 C24 118.9(2) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 H23 120.6 . . ?
O8 C24 C25 124.2(2) . . ?
O8 C24 C23 114.33(19) . . ?
C25 C24 C23 121.5(2) . . ?
C24 C25 C26 118.6(2) . . ?
C24 C25 H25 120.7 . . ?
C26 C25 H25 120.7 . . ?
C27 C26 C25 120.8(2) . . ?
C27 C26 C36 122.6(2) . . ?
C25 C26 C36 116.54(19) . . ?
C26 C27 C22 119.6(2) . . ?
C26 C27 H27 120.2 . . ?
C22 C27 H27 120.2 . . ?
O8 C28 C29 107.18(18) . . ?
O8 C28 H28A 110.3 . . ?
C29 C28 H28A 110.3 . . ?
O8 C28 H28B 110.3 . . ?
C29 C28 H28B 110.3 . . ?
H28A C28 H28B 108.5 . . ?
O9 C29 C28 108.40(17) . . ?
O9 C29 H29A 110.0 . . ?
C28 C29 H29A 110.0 . . ?
O9 C29 H29B 110.0 . . ?
C28 C29 H29B 110.0 . . ?
H29A C29 H29B 108.4 . . ?
O9 C30 C31 107.73(18) . . ?
O9 C30 H30A 110.2 . . ?
C31 C30 H30A 110.2 . . ?
O9 C30 H30B 110.2 . . ?
C31 C30 H30B 110.2 . . ?
H30A C30 H30B 108.5 . . ?
O10 C31 C30 109.22(19) . . ?
O10 C31 H31A 109.8 . . ?
C30 C31 H31A 109.8 . . ?
O10 C31 H31B 109.8 . . ?
C30 C31 H31B 109.8 . . ?
H31A C31 H31B 108.3 . . ?
O10 C32 C33 109.9(2) . . ?
O10 C32 H32A 109.7 . . ?
C33 C32 H32A 109.7 . . ?
O10 C32 H32B 109.7 . . ?
C33 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
O11 C33 C32 108.9(2) . . ?
O11 C33 H33A 109.9 . . ?
C32 C33 H33A 109.9 . . ?
O11 C33 H33B 109.9 . . ?
C32 C33 H33B 109.9 . . ?
H33A C33 H33B 108.3 . . ?
O11 C34 C35 109.85(19) . . ?
O11 C34 H34A 109.7 . . ?
C35 C34 H34A 109.7 . . ?
O11 C34 H34B 109.7 . . ?
C35 C34 H34B 109.7 . . ?
H34A C34 H34B 108.2 . . ?
O12 C35 C34 108.5(2) . . ?
O12 C35 H35A 110.0 . . ?
C34 C35 H35A 110.0 . . ?
O12 C35 H35B 110.0 . . ?
C34 C35 H35B 110.0 . . ?
H35A C35 H35B 108.4 . . ?
O14 C36 C26 114.10(18) . . ?
O14 C36 H36A 108.7 . . ?
C26 C36 H36A 108.7 . . ?
O14 C36 H36B 108.7 . . ?
C26 C36 H36B 108.7 . . ?
H36A C36 H36B 107.6 . . ?
O13 C37 O14 124.3(2) . . ?
O13 C37 C38 123.6(2) . . ?
O14 C37 C38 112.04(19) . . ?
N2 C38 C39 123.9(2) . . ?
N2 C38 C37 118.9(2) . . ?
C39 C38 C37 117.1(2) . . ?
C38 C39 C40 118.0(2) . . ?
C38 C39 H39 121.0 . . ?
C40 C39 H39 121.0 . . ?
C39 C40 C41 120.2(2) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C42 C41 C40 118.8(2) . . ?
C42 C41 H41 120.6 . . ?
C40 C41 H41 120.6 . . ?
N2 C42 C41 122.1(2) . . ?
N2 C42 H42 119.0 . . ?
C41 C42 H42 119.0 . . ?
N4 C43 C44 120.5(2) . . ?
N4 C43 H43 119.8 . . ?
C44 C43 H43 119.8 . . ?
C43 C44 C45 119.4(2) . . ?
C43 C44 H44 120.3 . . ?
C45 C44 H44 120.3 . . ?
C44 C45 C46 119.5(2) . . ?
C44 C45 H45 120.3 . . ?
C46 C45 H45 120.3 . . ?
C47 C46 C45 120.4(2) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
N4 C47 C46 118.7(2) . . ?
N4 C47 C48 118.49(19) . . ?
C46 C47 C48 122.8(2) . . ?
N3 C48 C49 118.7(2) . . ?
N3 C48 C47 119.16(19) . . ?
C49 C48 C47 122.1(2) . . ?
C48 C49 C50 119.9(2) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C51 C50 C49 119.9(2) . . ?
C51 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C52 C51 C50 119.1(2) . . ?
C52 C51 H51 120.5 . . ?
C50 C51 H51 120.5 . . ?
N3 C52 C51 120.3(2) . . ?
N3 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
N3 C53 C54 108.49(17) . . ?
N3 C53 H53A 110.0 . . ?
C54 C53 H53A 110.0 . . ?
N3 C53 H53B 110.0 . . ?
C54 C53 H53B 110.0 . . ?
H53A C53 H53B 108.4 . . ?
N4 C54 C53 108.57(18) . . ?
N4 C54 H54A 110.0 . . ?
C53 C54 H54A 110.0 . . ?
N4 C54 H54B 110.0 . . ?
C53 C54 H54B 110.0 . . ?
H54A C54 H54B 108.4 . . ?
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
P1 F4 1.5747(17) . ?
P1 F2 1.5825(18) . ?
P1 F1 1.5835(17) . ?
P1 F5 1.5955(16) . ?
P1 F3 1.5994(18) . ?
P1 F6 1.6074(15) . ?
P2 F12 1.5847(15) . ?
P2 F11 1.5890(15) . ?
P2 F10 1.5923(15) . ?
P2 F9 1.5961(15) . ?
P2 F7 1.6084(15) . ?
P2 F8 1.6108(16) . ?
O1 C6 1.204(3) . ?
O2 C6 1.323(3) . ?
O2 C7 1.439(3) . ?
O3 C10 1.365(3) . ?
O3 C14 1.436(3) . ?
O4 C16 1.414(3) . ?
O4 C15 1.416(3) . ?
O5 C17 1.420(3) . ?
O5 C18 1.422(3) . ?
O6 C20 1.423(3) . ?
O6 C19 1.425(3) . ?
O7 C22 1.367(3) . ?
O7 C21 1.435(3) . ?
O8 C24 1.372(3) . ?
O8 C28 1.434(3) . ?
O9 C29 1.423(3) . ?
O9 C30 1.428(3) . ?
O10 C31 1.424(3) . ?
O10 C32 1.428(3) . ?
O11 C34 1.412(3) . ?
O11 C33 1.430(3) . ?
O12 C12 1.373(3) . ?
O12 C35 1.434(3) . ?
O13 C37 1.205(3) . ?
O14 C37 1.341(3) . ?
O14 C36 1.446(3) . ?
N1 C5 1.334(4) . ?
N1 C1 1.335(4) . ?
N2 C42 1.356(3) . ?
N2 C38 1.359(3) . ?
N3 C52 1.346(3) . ?
N3 C48 1.361(3) . ?
N3 C53 1.483(3) . ?
N4 C43 1.352(3) . ?
N4 C47 1.363(3) . ?
N4 C54 1.482(3) . ?
C1 C2 1.395(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.366(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.379(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.381(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.493(4) . ?
C7 C8 1.498(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.376(4) . ?
C8 C13 1.399(3) . ?
C9 C10 1.393(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.382(3) . ?
C11 C12 1.396(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.386(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.496(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.496(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.499(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.499(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.386(3) . ?
C22 C27 1.405(3) . ?
C23 C24 1.397(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.388(3) . ?
C25 C26 1.402(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.378(3) . ?
C26 C36 1.507(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.500(3) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.500(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.482(4) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.481(3) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.502(3) . ?
C38 C39 1.363(3) . ?
C39 C40 1.371(4) . ?
C39 H39 0.9300 . ?
C40 C41 1.385(4) . ?
C40 H40 0.9300 . ?
C41 C42 1.379(4) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.375(3) . ?
C43 H43 0.9300 . ?
C44 C45 1.378(4) . ?
C44 H44 0.9300 . ?
C45 C46 1.386(4) . ?
C45 H45 0.9300 . ?
C46 C47 1.381(3) . ?
C46 H46 0.9300 . ?
C47 C48 1.474(3) . ?
C48 C49 1.382(3) . ?
C49 C50 1.384(3) . ?
C49 H49 0.9300 . ?
C50 C51 1.379(4) . ?
C50 H50 0.9300 . ?
C51 C52 1.377(3) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C53 C54 1.508(3) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
