#------------------------------------------------------------------------------
#$Date: 2015-05-08 18:26:18 +0300 (Fri, 08 May 2015) $
#$Revision: 135743 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/01/7220172.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_7220172
loop_
_publ_author_name
'Wang, Haoze'
'Wei, Peifa'
'Yan, Xuzhou'
_publ_section_title
;
 [n]Pseudorotaxanes constructed by a bis(p-phenylene)-34-crown-10-based
 cryptand: different binding behaviors induced by minor structural changes
 of guests
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA06927K
_journal_year                    2015
_chemical_formula_moiety         'C37 H45 N O14, C14 H16 N2, 2(F6 P), C2 H3 N'
_chemical_formula_sum            'C53 H64 F12 N4 O14 P2'
_chemical_formula_weight         1271.02
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-05-07
_audit_creation_method
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_audit_update_record
;
2015-01-29 deposited with the CCDC.
2015-04-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.733(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   54.999(2)
_cell_length_b                   11.2922(4)
_cell_length_c                   19.9536(9)
_cell_measurement_reflns_used    7569
_cell_measurement_temperature    170.1
_cell_measurement_theta_max      29.4923
_cell_measurement_theta_min      3.0745
_cell_volume                     12248.7(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      170.1
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0075924000
_diffrn_orient_matrix_UB_12      -0.0170225000
_diffrn_orient_matrix_UB_13      0.0240808000
_diffrn_orient_matrix_UB_21      0.0066571000
_diffrn_orient_matrix_UB_22      0.0384363000
_diffrn_orient_matrix_UB_23      0.0242706000
_diffrn_orient_matrix_UB_31      -0.0082628000
_diffrn_orient_matrix_UB_32      0.0466522000
_diffrn_orient_matrix_UB_33      -0.0111842000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_limit_h_max       66
_diffrn_reflns_limit_h_min       -63
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23172
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.08
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.171
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             5280
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.438
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     832
_refine_ls_number_reflns         11014
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1116
_refine_ls_R_factor_gt           0.0884
_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)+(0.1672P)²+31.9460P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2631
_refine_ls_wR_factor_ref         0.2919
_reflns_number_gt                8007
_reflns_number_total             11014
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra06927k2.cif
_cod_data_source_block           140506_ljy_046_b_g10
_cod_original_cell_volume        12248.8(9)
_cod_database_code               7220172
_chemical_oxdiff_formula         'c10 h10 n2 O8 p1 F1'
_reflns_odcompleteness_completeness 97.44
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: P3(0.5) F13(0.5) F14(0.5) F15(0.5) F16(0.5) F17(0.5) F18(0.5)
 P2(0.5) F7(0.5) F8(0.5) F9(0.5) F10(0.5) F11(0.5) F12(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B),
 C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C28(H28A,H28B),
  C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,
 H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C9(H9), C11(H11), C12(H12), C23(H23), C24(H24),
 C26(H26), C38(H38), C39(H39), C41(H41), C42(H42), C44(H44), C45(H45), C47(H47),
  C48(H48), C49(H49), C50(H50)
3.c Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C)
;
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
O1 O 0.63881(6) 0.0050(3) 0.32948(14) 0.0522(8) Uani 1 d . . .
O2 O 0.62951(5) 0.0169(2) 0.43476(11) 0.0328(6) Uani 1 d . . .
O3 O 0.67679(5) -0.1298(3) 0.48769(14) 0.0454(7) Uani 1 d . . .
O4 O 0.70886(6) 0.0300(2) 0.44141(15) 0.0499(8) Uani 1 d . . .
O5 O 0.71218(5) 0.2767(2) 0.42737(13) 0.0394(6) Uani 1 d . . .
O6 O 0.69836(5) 0.4186(2) 0.53496(15) 0.0465(7) Uani 1 d . . .
O7 O 0.66494(5) 0.4445(2) 0.63081(13) 0.0411(6) Uani 1 d . . .
O8 O 0.61969(5) 0.3887(2) 0.53731(12) 0.0347(6) Uani 1 d . . .
O9 O 0.60644(9) 0.5386(3) 0.46866(17) 0.0781(12) Uani 1 d . . .
O10 O 0.60567(5) 0.2820(2) 0.81157(13) 0.0370(6) Uani 1 d . . .
O11 O 0.56885(5) 0.1343(3) 0.85240(15) 0.0520(8) Uani 1 d . . .
O12 O 0.55335(7) -0.1053(4) 0.8437(2) 0.0759(11) Uani 1 d . . .
O13 O 0.57284(7) -0.2437(3) 0.7423(2) 0.0690(11) Uani 1 d . . .
O14 O 0.61178(5) -0.2632(2) 0.65885(14) 0.0439(7) Uani 1 d . . .
N1 N 0.62679(6) 0.2529(3) 0.42866(14) 0.0320(7) Uani 1 d . . .
C1 C 0.62328(8) 0.3701(3) 0.42119(18) 0.0376(9) Uani 1 d . . .
C2 C 0.62550(9) 0.4309(4) 0.36194(19) 0.0468(10) Uani 1 d . . .
H2 H 0.6228 0.5140 0.3591 0.056 Uiso 1 calc . . R
C3 C 0.63163(9) 0.3692(4) 0.3075(2) 0.0482(11) Uani 1 d . . .
H3 H 0.6338 0.4089 0.2669 0.058 Uiso 1 calc . . R
C4 C 0.63451(8) 0.2483(4) 0.31351(19) 0.0411(9) Uani 1 d . . .
H4 H 0.6382 0.2026 0.2764 0.049 Uiso 1 calc . . R
C5 C 0.63196(6) 0.1941(3) 0.37427(16) 0.0302(8) Uani 1 d . . .
C6 C 0.63419(7) 0.0621(3) 0.37718(17) 0.0322(8) Uani 1 d . . .
C7 C 0.62851(8) -0.1134(3) 0.43720(19) 0.0378(9) Uani 1 d . . .
H7A H 0.6394 -0.1477 0.4071 0.045 Uiso 1 calc . . R
H7B H 0.6115 -0.1410 0.4214 0.045 Uiso 1 calc . . R
C8 C 0.63662(7) -0.1525(3) 0.50861(17) 0.0311(8) Uani 1 d . . .
C9 C 0.61961(7) -0.1842(3) 0.54990(18) 0.0326(8) Uani 1 d . . .
H9 H 0.6025 -0.1772 0.5336 0.039 Uiso 1 calc . . R
C10 C 0.62740(7) -0.2264(3) 0.61531(18) 0.0328(8) Uani 1 d . . .
C11 C 0.65238(7) -0.2343(3) 0.63886(18) 0.0340(8) Uani 1 d . . .
H11 H 0.6578 -0.2623 0.6835 0.041 Uiso 1 calc . . R
C12 C 0.66959(7) -0.2019(3) 0.59825(19) 0.0344(8) Uani 1 d . . .
H12 H 0.6867 -0.2070 0.6153 0.041 Uiso 1 calc . . R
C13 C 0.66186(7) -0.1620(3) 0.53252(18) 0.0328(8) Uani 1 d . . .
C14 C 0.70274(7) -0.1377(4) 0.5080(2) 0.0442(10) Uani 1 d . . .
H14A H 0.7076 -0.2209 0.5184 0.053 Uiso 1 calc . . R
H14B H 0.7078 -0.0892 0.5491 0.053 Uiso 1 calc . . R
C15 C 0.71469(9) -0.0929(4) 0.4504(3) 0.0530(11) Uani 1 d . . .
H15A H 0.7327 -0.1037 0.4607 0.064 Uiso 1 calc . . R
H15B H 0.7085 -0.1373 0.4085 0.064 Uiso 1 calc . . R
C16 C 0.71857(8) 0.0824(4) 0.3864(2) 0.0490(11) Uani 1 d . . .
H16A H 0.7155 0.0305 0.3460 0.059 Uiso 1 calc . . R
H16B H 0.7366 0.0934 0.3985 0.059 Uiso 1 calc . . R
C17 C 0.70633(8) 0.1989(4) 0.3714(2) 0.0467(10) Uani 1 d . . .
H17A H 0.7118 0.2341 0.3308 0.056 Uiso 1 calc . . R
H17B H 0.6883 0.1876 0.3616 0.056 Uiso 1 calc . . R
C18 C 0.69946(9) 0.3856(4) 0.4172(2) 0.0518(11) Uani 1 d . . .
H18A H 0.6815 0.3709 0.4112 0.062 Uiso 1 calc . . R
H18B H 0.7034 0.4238 0.3755 0.062 Uiso 1 calc . . R
C19 C 0.70650(9) 0.4660(4) 0.4760(2) 0.0529(11) Uani 1 d . . .
H19A H 0.7246 0.4757 0.4844 0.063 Uiso 1 calc . . R
H19B H 0.6990 0.5449 0.4657 0.063 Uiso 1 calc . . R
C20 C 0.70137(9) 0.4981(4) 0.5902(2) 0.0525(11) Uani 1 d . . .
H20A H 0.6928 0.5734 0.5765 0.063 Uiso 1 calc . . R
H20B H 0.7191 0.5157 0.6039 0.063 Uiso 1 calc . . R
C21 C 0.69107(7) 0.4452(4) 0.6490(2) 0.0446(10) Uani 1 d . . .
H21A H 0.6973 0.3635 0.6578 0.053 Uiso 1 calc . . R
H21B H 0.6959 0.4931 0.6904 0.053 Uiso 1 calc . . R
C22 C 0.65120(7) 0.4013(3) 0.67692(18) 0.0337(8) Uani 1 d . . .
C23 C 0.66071(7) 0.3513(3) 0.73948(19) 0.0367(8) Uani 1 d . . .
H23 H 0.6780 0.3448 0.7525 0.044 Uiso 1 calc . . R
C24 C 0.64501(7) 0.3111(3) 0.78252(18) 0.0344(8) Uani 1 d . . .
H24 H 0.6517 0.2768 0.8248 0.041 Uiso 1 calc . . R
C25 C 0.61982(7) 0.3201(3) 0.76493(18) 0.0317(8) Uani 1 d . . .
C26 C 0.61020(7) 0.3696(3) 0.70259(18) 0.0316(8) Uani 1 d . . .
H26 H 0.5929 0.3762 0.6902 0.038 Uiso 1 calc . . R
C27 C 0.62572(7) 0.4093(3) 0.65820(17) 0.0308(8) Uani 1 d . . .
C28 C 0.61511(8) 0.4652(3) 0.59293(18) 0.0380(9) Uani 1 d . . .
H28A H 0.5972 0.4767 0.5914 0.046 Uiso 1 calc . . R
H28B H 0.6228 0.5437 0.5887 0.046 Uiso 1 calc . . R
C29 C 0.61564(9) 0.4407(3) 0.4777(2) 0.0454(10) Uani 1 d . . .
C30 C 0.58007(7) 0.3078(4) 0.7980(2) 0.0434(9) Uani 1 d . . .
H30A H 0.5727 0.2715 0.7544 0.052 Uiso 1 calc . . R
H30B H 0.5775 0.3945 0.7946 0.052 Uiso 1 calc . . R
C31 C 0.56809(8) 0.2589(4) 0.8546(2) 0.0518(11) Uani 1 d . . .
H31A H 0.5768 0.2874 0.8987 0.062 Uiso 1 calc . . R
H31B H 0.5508 0.2861 0.8499 0.062 Uiso 1 calc . . R
C32 C 0.55561(10) 0.0799(5) 0.8995(2) 0.0649(14) Uani 1 d . . .
H32A H 0.5378 0.0916 0.8848 0.078 Uiso 1 calc . . R
H32B H 0.5601 0.1176 0.9445 0.078 Uiso 1 calc . . R
C33 C 0.56097(11) -0.0465(6) 0.9049(3) 0.0796(18) Uani 1 d . . .
H33A H 0.5789 -0.0579 0.9185 0.096 Uiso 1 calc . . R
H33B H 0.5525 -0.0812 0.9407 0.096 Uiso 1 calc . . R
C34 C 0.56032(14) -0.2317(7) 0.8495(4) 0.099(2) Uani 1 d . . .
H34A H 0.5778 -0.2388 0.8697 0.118 Uiso 1 calc . . R
H34B H 0.5503 -0.2725 0.8796 0.118 Uiso 1 calc . . R
C35 C 0.55661(15) -0.2856(6) 0.7854(4) 0.098(3) Uani 1 d . . .
H35A H 0.5395 -0.2711 0.7636 0.118 Uiso 1 calc . . R
H35B H 0.5588 -0.3722 0.7911 0.118 Uiso 1 calc . . R
C36 C 0.57238(10) -0.3179(4) 0.6854(3) 0.0676(15) Uani 1 d . . .
H36A H 0.5551 -0.3316 0.6644 0.081 Uiso 1 calc . . R
H36B H 0.5797 -0.3955 0.7000 0.081 Uiso 1 calc . . R
C37 C 0.58636(8) -0.2637(4) 0.6340(2) 0.0480(10) Uani 1 d . . .
H37A H 0.5833 -0.3096 0.5913 0.058 Uiso 1 calc . . R
H37B H 0.5806 -0.1816 0.6242 0.058 Uiso 1 calc . . R
N2 N 0.71014(5) 0.1382(3) 0.60663(16) 0.0352(7) Uani 1 d . . .
N3 N 0.54818(6) 0.0805(3) 0.67543(19) 0.0480(9) Uani 1 d . . .
C38 C 0.69037(7) 0.1604(3) 0.55884(19) 0.0357(8) Uani 1 d . . .
H38 H 0.6927 0.1875 0.5152 0.043 Uiso 1 calc . . R
C39 C 0.66716(7) 0.1442(3) 0.57333(18) 0.0326(8) Uani 1 d . . .
H39 H 0.6534 0.1607 0.5398 0.039 Uiso 1 calc . . R
C40 C 0.66354(7) 0.1034(3) 0.63678(17) 0.0297(7) Uani 1 d . . .
C41 C 0.68462(7) 0.0818(3) 0.68485(19) 0.0358(8) Uani 1 d . . .
H41 H 0.6829 0.0545 0.7289 0.043 Uiso 1 calc . . R
C42 C 0.70736(7) 0.0999(3) 0.66845(19) 0.0367(8) Uani 1 d . . .
H42 H 0.7215 0.0852 0.7012 0.044 Uiso 1 calc . . R
C43 C 0.73498(7) 0.1577(4) 0.5892(2) 0.0473(10) Uani 1 d . . .
H43A H 0.7433 0.0813 0.5869 0.071 Uiso 1 calc . . GR
H43B H 0.7445 0.2072 0.6240 0.071 Uiso 1 calc . . GR
H43C H 0.7336 0.1974 0.5451 0.071 Uiso 1 calc . . GR
C44 C 0.63932(7) 0.0853(3) 0.65595(18) 0.0323(8) Uani 1 d . . .
H44 H 0.6385 0.0540 0.6997 0.039 Uiso 1 calc . . R
C45 C 0.61823(7) 0.1099(3) 0.61600(19) 0.0335(8) Uani 1 d . . .
H45 H 0.6190 0.1387 0.5716 0.040 Uiso 1 calc . . R
C46 C 0.59406(7) 0.0949(3) 0.63671(19) 0.0339(8) Uani 1 d . . .
C47 C 0.59043(7) 0.0331(4) 0.6940(2) 0.0429(9) Uani 1 d . . .
H47 H 0.6040 -0.0048 0.7209 0.052 Uiso 1 calc . . R
C48 C 0.56730(8) 0.0259(4) 0.7126(2) 0.0471(10) Uani 1 d . . .
H48 H 0.5649 -0.0178 0.7518 0.056 Uiso 1 calc . . R
C49 C 0.55089(8) 0.1407(4) 0.6194(2) 0.0525(11) Uani 1 d . . .
H49 H 0.5371 0.1783 0.5936 0.063 Uiso 1 calc . . R
C50 C 0.57375(7) 0.1483(4) 0.5989(2) 0.0483(10) Uani 1 d . . .
H50 H 0.5756 0.1904 0.5587 0.058 Uiso 1 calc . . R
C51 C 0.52390(9) 0.0747(6) 0.6982(3) 0.0723(16) Uani 1 d . . .
H51A H 0.5233 0.0053 0.7274 0.108 Uiso 1 calc . . GR
H51B H 0.5110 0.0682 0.6587 0.108 Uiso 1 calc . . GR
H51C H 0.5213 0.1466 0.7236 0.108 Uiso 1 calc . . GR
P3 P 0.50968(6) 0.4330(3) 0.68412(18) 0.0776(9) Uani 0.50 d . 1 .
F13 F 0.5071(2) 0.5084(10) 0.6204(5) 0.150(4) Uani 0.50 d A 1 .
F14 F 0.50232(15) 0.3309(7) 0.6307(4) 0.106(3) Uani 0.50 d B 1 .
F15 F 0.5111(4) 0.3426(9) 0.7527(10) 0.216(12) Uani 0.50 d . 1 .
F16 F 0.5171(2) 0.5306(10) 0.7390(6) 0.163(5) Uani 0.50 d . 1 .
F17 F 0.48268(16) 0.4599(11) 0.6819(8) 0.175(6) Uani 0.50 d . 1 .
F18 F 0.53930(15) 0.4030(8) 0.6631(7) 0.148(4) Uani 0.50 d C 1 .
P1 P 0.74595(2) 0.30843(12) 0.80906(7) 0.0595(4) Uani 1 d . . .
F1 F 0.75325(10) 0.1779(4) 0.8103(4) 0.194(3) Uani 1 d . . .
F2 F 0.77388(6) 0.3498(4) 0.8118(2) 0.1064(14) Uani 1 d . . .
F3 F 0.73816(10) 0.4417(4) 0.8075(3) 0.1302(17) Uani 1 d . . .
F4 F 0.71838(6) 0.2680(4) 0.80509(19) 0.1012(13) Uani 1 d . . .
F5 F 0.74251(6) 0.3101(4) 0.72972(17) 0.0933(11) Uani 1 d . . .
F6 F 0.74849(11) 0.3086(7) 0.8883(2) 0.192(3) Uani 1 d . . .
P2 P 0.48762(5) 0.1613(3) 0.46141(14) 0.0611(7) Uani 0.50 d D 2 .
F7 F 0.48395(16) 0.1853(7) 0.3896(4) 0.106(3) Uani 0.50 d D 2 .
F8 F 0.46220(9) 0.1062(6) 0.4459(3) 0.0767(19) Uani 0.50 d D 2 .
F9 F 0.47395(18) 0.2780(9) 0.4766(4) 0.125(3) Uani 0.50 d D 2 .
F10 F 0.49277(11) 0.1313(9) 0.5418(3) 0.101(3) Uani 0.50 d D 2 .
F11 F 0.51273(13) 0.2214(8) 0.4681(4) 0.108(3) Uani 0.50 d D 2 .
F12 F 0.50211(14) 0.0420(8) 0.4486(4) 0.105(3) Uani 0.50 d D 2 .
N4 N 0.4484(3) 0.6449(11) 0.4985(7) 0.247(7) Uani 1 d E 1 .
C52 C 0.4598(3) 0.4207(12) 0.4997(7) 0.186(5) Uani 1 d E 1 .
H52A H 0.4574 0.3888 0.4535 0.279 Uiso 1 calc E 1 GR
H52B H 0.4489 0.3798 0.5266 0.279 Uiso 1 calc E 1 GR
H52C H 0.4770 0.4087 0.5205 0.279 Uiso 1 calc E 1 GR
C53 C 0.4542(2) 0.5471(9) 0.4975(6) 0.131(3) Uani 1 d E 1 .
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'
O O 0.0106 0.0060 '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
C6 O2 C7 115.4(3) . .
C13 O3 C14 118.5(3) . .
C16 O4 C15 113.5(3) . .
C18 O5 C17 112.2(3) . .
C20 O6 C19 113.0(3) . .
C22 O7 C21 118.0(3) . .
C29 O8 C28 113.5(3) . .
C25 O10 C30 117.0(3) . .
C31 O11 C32 113.1(4) . .
C33 O12 C34 110.6(5) . .
C36 O13 C35 110.8(5) . .
C10 O14 C37 117.4(3) . .
C5 N1 C1 116.3(3) . .
N1 C1 C2 123.5(4) . .
N1 C1 C29 119.6(3) . .
C2 C1 C29 116.8(3) . .
C1 C2 H2 120.4 . .
C3 C2 C1 119.1(4) . .
C3 C2 H2 120.4 . .
C2 C3 H3 120.9 . .
C2 C3 C4 118.2(4) . .
C4 C3 H3 120.9 . .
C3 C4 H4 120.4 . .
C3 C4 C5 119.2(4) . .
C5 C4 H4 120.4 . .
N1 C5 C4 123.6(3) . .
N1 C5 C6 119.3(3) . .
C4 C5 C6 117.1(3) . .
O1 C6 O2 124.9(3) . .
O1 C6 C5 121.8(3) . .
O2 C6 C5 113.2(3) . .
O2 C7 H7A 110.0 . .
O2 C7 H7B 110.0 . .
O2 C7 C8 108.6(3) . .
H7A C7 H7B 108.3 . .
C8 C7 H7A 110.0 . .
C8 C7 H7B 110.0 . .
C9 C8 C7 120.9(3) . .
C9 C8 C13 120.1(3) . .
C13 C8 C7 119.0(3) . .
C8 C9 H9 119.8 . .
C8 C9 C10 120.4(3) . .
C10 C9 H9 119.8 . .
O14 C10 C9 124.2(3) . .
O14 C10 C11 116.7(3) . .
C11 C10 C9 119.2(3) . .
C10 C11 H11 119.5 . .
C12 C11 C10 121.0(3) . .
C12 C11 H11 119.5 . .
C11 C12 H12 120.0 . .
C11 C12 C13 119.9(3) . .
C13 C12 H12 120.0 . .
O3 C13 C8 115.1(3) . .
O3 C13 C12 125.5(3) . .
C12 C13 C8 119.4(3) . .
O3 C14 H14A 110.2 . .
O3 C14 H14B 110.2 . .
O3 C14 C15 107.3(4) . .
H14A C14 H14B 108.5 . .
C15 C14 H14A 110.2 . .
C15 C14 H14B 110.2 . .
O4 C15 C14 108.0(3) . .
O4 C15 H15A 110.1 . .
O4 C15 H15B 110.1 . .
C14 C15 H15A 110.1 . .
C14 C15 H15B 110.1 . .
H15A C15 H15B 108.4 . .
O4 C16 H16A 110.1 . .
O4 C16 H16B 110.1 . .
O4 C16 C17 108.2(3) . .
H16A C16 H16B 108.4 . .
C17 C16 H16A 110.1 . .
C17 C16 H16B 110.1 . .
O5 C17 C16 110.4(3) . .
O5 C17 H17A 109.6 . .
O5 C17 H17B 109.6 . .
C16 C17 H17A 109.6 . .
C16 C17 H17B 109.6 . .
H17A C17 H17B 108.1 . .
O5 C18 H18A 109.5 . .
O5 C18 H18B 109.5 . .
O5 C18 C19 110.7(4) . .
H18A C18 H18B 108.1 . .
C19 C18 H18A 109.5 . .
C19 C18 H18B 109.5 . .
O6 C19 C18 110.2(4) . .
O6 C19 H19A 109.6 . .
O6 C19 H19B 109.6 . .
C18 C19 H19A 109.6 . .
C18 C19 H19B 109.6 . .
H19A C19 H19B 108.1 . .
O6 C20 H20A 109.7 . .
O6 C20 H20B 109.7 . .
O6 C20 C21 110.0(3) . .
H20A C20 H20B 108.2 . .
C21 C20 H20A 109.7 . .
C21 C20 H20B 109.7 . .
O7 C21 C20 106.7(4) . .
O7 C21 H21A 110.4 . .
O7 C21 H21B 110.4 . .
C20 C21 H21A 110.4 . .
C20 C21 H21B 110.4 . .
H21A C21 H21B 108.6 . .
O7 C22 C23 125.2(4) . .
O7 C22 C27 115.6(3) . .
C23 C22 C27 119.3(3) . .
C22 C23 H23 119.9 . .
C24 C23 C22 120.2(4) . .
C24 C23 H23 119.9 . .
C23 C24 H24 119.5 . .
C25 C24 C23 121.0(3) . .
C25 C24 H24 119.5 . .
O10 C25 C24 117.1(3) . .
O10 C25 C26 123.7(3) . .
C24 C25 C26 119.2(3) . .
C25 C26 H26 119.7 . .
C25 C26 C27 120.7(3) . .
C27 C26 H26 119.7 . .
C22 C27 C28 120.4(3) . .
C26 C27 C22 119.7(3) . .
C26 C27 C28 119.8(3) . .
O8 C28 C27 109.0(3) . .
O8 C28 H28A 109.9 . .
O8 C28 H28B 109.9 . .
C27 C28 H28A 109.9 . .
C27 C28 H28B 109.9 . .
H28A C28 H28B 108.3 . .
O8 C29 C1 114.6(3) . .
O9 C29 O8 123.3(4) . .
O9 C29 C1 122.0(4) . .
O10 C30 H30A 110.0 . .
O10 C30 H30B 110.0 . .
O10 C30 C31 108.4(3) . .
H30A C30 H30B 108.4 . .
C31 C30 H30A 110.0 . .
C31 C30 H30B 110.0 . .
O11 C31 C30 109.0(3) . .
O11 C31 H31A 109.9 . .
O11 C31 H31B 109.9 . .
C30 C31 H31A 109.9 . .
C30 C31 H31B 109.9 . .
H31A C31 H31B 108.3 . .
O11 C32 H32A 109.5 . .
O11 C32 H32B 109.5 . .
O11 C32 C33 110.8(4) . .
H32A C32 H32B 108.1 . .
C33 C32 H32A 109.5 . .
C33 C32 H32B 109.5 . .
O12 C33 C32 111.7(5) . .
O12 C33 H33A 109.3 . .
O12 C33 H33B 109.3 . .
C32 C33 H33A 109.3 . .
C32 C33 H33B 109.3 . .
H33A C33 H33B 107.9 . .
O12 C34 H34A 109.6 . .
O12 C34 H34B 109.6 . .
H34A C34 H34B 108.1 . .
C35 C34 O12 110.4(6) . .
C35 C34 H34A 109.6 . .
C35 C34 H34B 109.6 . .
O13 C35 H35A 109.0 . .
O13 C35 H35B 109.0 . .
C34 C35 O13 113.1(7) . .
C34 C35 H35A 109.0 . .
C34 C35 H35B 109.0 . .
H35A C35 H35B 107.8 . .
O13 C36 H36A 109.4 . .
O13 C36 H36B 109.4 . .
O13 C36 C37 111.0(4) . .
H36A C36 H36B 108.0 . .
C37 C36 H36A 109.4 . .
C37 C36 H36B 109.4 . .
O14 C37 C36 110.2(4) . .
O14 C37 H37A 109.6 . .
O14 C37 H37B 109.6 . .
C36 C37 H37A 109.6 . .
C36 C37 H37B 109.6 . .
H37A C37 H37B 108.1 . .
C38 N2 C43 118.6(3) . .
C42 N2 C38 121.1(3) . .
C42 N2 C43 120.3(3) . .
C48 N3 C51 118.6(4) . .
C49 N3 C48 121.3(4) . .
C49 N3 C51 120.1(4) . .
N2 C38 H38 119.9 . .
N2 C38 C39 120.2(3) . .
C39 C38 H38 119.9 . .
C38 C39 H39 119.8 . .
C38 C39 C40 120.4(3) . .
C40 C39 H39 119.8 . .
C39 C40 C41 117.4(3) . .
C39 C40 C44 123.3(3) . .
C41 C40 C44 119.2(3) . .
C40 C41 H41 119.9 . .
C42 C41 C40 120.2(4) . .
C42 C41 H41 119.9 . .
N2 C42 C41 120.7(3) . .
N2 C42 H42 119.7 . .
C41 C42 H42 119.7 . .
N2 C43 H43A 109.5 . .
N2 C43 H43B 109.5 . .
N2 C43 H43C 109.5 . .
H43A C43 H43B 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C40 C44 H44 117.9 . .
C45 C44 C40 124.2(3) . .
C45 C44 H44 117.9 . .
C44 C45 H45 118.2 . .
C44 C45 C46 123.6(3) . .
C46 C45 H45 118.2 . .
C47 C46 C45 123.0(3) . .
C47 C46 C50 117.7(4) . .
C50 C46 C45 119.2(4) . .
C46 C47 H47 119.8 . .
C46 C47 C48 120.5(4) . .
C48 C47 H47 119.8 . .
N3 C48 C47 120.1(4) . .
N3 C48 H48 120.0 . .
C47 C48 H48 120.0 . .
N3 C49 H49 120.0 . .
N3 C49 C50 120.1(4) . .
C50 C49 H49 120.0 . .
C46 C50 H50 119.8 . .
C49 C50 C46 120.3(4) . .
C49 C50 H50 119.8 . .
N3 C51 H51A 109.5 . .
N3 C51 H51B 109.5 . .
N3 C51 H51C 109.5 . .
H51A C51 H51B 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
F13 P3 F14 82.1(6) . .
F13 P3 F15 142.1(6) . 2_656
F13 P3 F15 176.2(7) . .
F13 P3 F16 100.0(7) . .
F13 P3 F18 83.1(6) . .
F14 P3 F15 94.6(6) . .
F14 P3 F15 86.7(5) . 2_656
F14 P3 F18 81.5(5) . .
F15 P3 F15 35.3(10) . 2_656
F15 P3 F18 98.2(9) . .
F16 P3 F14 177.9(6) . .
F16 P3 F15 91.7(6) . 2_656
F16 P3 F15 83.3(7) . .
F16 P3 F18 98.6(6) . .
F17 P3 F13 84.1(8) . .
F17 P3 F14 88.7(5) . .
F17 P3 F15 94.0(10) . .
F17 P3 F15 59.4(7) . 2_656
F17 P3 F16 91.7(7) . .
F17 P3 F18 164.8(8) . .
F18 P3 F15 130.8(6) . 2_656
P3 F15 P3 103.2(7) . 2_656
F15 F15 P3 54.3(17) 2_656 2_656
F15 F15 P3 90.3(11) 2_656 .
P3 F16 F17 105.9(8) . 2_656
P3 F17 F16 101.0(8) . 2_656
F1 P1 F2 91.9(3) . .
F1 P1 F3 179.4(3) . .
F1 P1 F4 88.3(3) . .
F1 P1 F5 91.1(4) . .
F1 P1 F6 90.1(4) . .
F3 P1 F2 88.8(2) . .
F3 P1 F4 91.1(3) . .
F3 P1 F5 88.7(3) . .
F3 P1 F6 90.1(4) . .
F4 P1 F2 179.1(2) . .
F5 P1 F2 89.9(2) . .
F5 P1 F4 89.15(19) . .
F5 P1 F6 178.1(3) . .
F6 P1 F2 91.5(3) . .
F6 P1 F4 89.4(2) . .
F7 P2 F8 83.6(5) . .
F7 P2 F9 92.0(5) . .
F7 P2 F10 177.6(5) . .
F7 P2 F11 89.5(5) . .
F7 P2 F12 89.8(4) . .
F8 P2 F9 86.0(5) . .
F8 P2 F10 97.7(4) . .
F8 P2 F11 173.1(4) . .
F8 P2 F12 95.0(4) . .
F9 P2 F10 90.0(5) . .
F9 P2 F12 178.0(5) . .
F11 P2 F9 93.6(5) . .
F11 P2 F10 89.2(4) . .
F11 P2 F12 85.6(5) . .
F12 P2 F10 88.1(5) . .
N4 C53 C52 174.8(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C6 1.208(4) .
O2 C6 1.318(4) .
O2 C7 1.474(4) .
O3 C13 1.353(4) .
O3 C14 1.426(5) .
O4 C15 1.430(5) .
O4 C16 1.421(5) .
O5 C17 1.419(5) .
O5 C18 1.414(5) .
O6 C19 1.425(5) .
O6 C20 1.413(5) .
O7 C21 1.428(5) .
O7 C22 1.366(4) .
O8 C28 1.458(4) .
O8 C29 1.314(5) .
O9 C29 1.218(5) .
O10 C25 1.370(4) .
O10 C30 1.423(5) .
O11 C31 1.409(6) .
O11 C32 1.413(5) .
O12 C33 1.398(7) .
O12 C34 1.478(8) .
O13 C35 1.412(6) .
O13 C36 1.409(7) .
O14 C10 1.376(4) .
O14 C37 1.410(5) .
N1 C1 1.343(5) .
N1 C5 1.339(4) .
C1 C2 1.388(5) .
C1 C29 1.493(6) .
C2 H2 0.9500 .
C2 C3 1.374(6) .
C3 H3 0.9500 .
C3 C4 1.378(6) .
C4 H4 0.9500 .
C4 C5 1.384(5) .
C5 C6 1.496(5) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C7 C8 1.494(5) .
C8 C9 1.384(5) .
C8 C13 1.402(5) .
C9 H9 0.9500 .
C9 C10 1.394(5) .
C10 C11 1.386(5) .
C11 H11 0.9500 .
C11 C12 1.385(5) .
C12 H12 0.9500 .
C12 C13 1.391(5) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C14 C15 1.496(6) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C16 C17 1.488(7) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C18 C19 1.487(7) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C20 C21 1.502(6) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.397(5) .
C22 C27 1.398(5) .
C23 H23 0.9500 .
C23 C24 1.384(5) .
C24 H24 0.9500 .
C24 C25 1.380(5) .
C25 C26 1.392(5) .
C26 H26 0.9500 .
C26 C27 1.395(5) .
C27 C28 1.485(5) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C30 C31 1.498(6) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C32 C33 1.458(9) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C34 C35 1.403(11) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C36 C37 1.501(6) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
N2 C38 1.357(5) .
N2 C42 1.338(5) .
N2 C43 1.477(5) .
N3 C48 1.342(6) .
N3 C49 1.336(6) .
N3 C51 1.476(6) .
C38 H38 0.9500 .
C38 C39 1.363(5) .
C39 H39 0.9500 .
C39 C40 1.389(5) .
C40 C41 1.409(5) .
C40 C44 1.455(5) .
C41 H41 0.9500 .
C41 C42 1.356(5) .
C42 H42 0.9500 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44 0.9500 .
C44 C45 1.333(5) .
C45 H45 0.9500 .
C45 C46 1.461(5) .
C46 C47 1.380(5) .
C46 C50 1.388(6) .
C47 H47 0.9500 .
C47 C48 1.381(6) .
C48 H48 0.9500 .
C49 H49 0.9500 .
C49 C50 1.383(6) .
C50 H50 0.9500 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
P3 F13 1.520(9) .
P3 F14 1.581(8) .
P3 F15 1.700(18) .
P3 F15 2.09(3) 2_656
P3 F16 1.564(10) .
P3 F17 1.509(9) .
P3 F18 1.776(11) .
F15 P3 2.09(3) 2_656
F15 F15 1.21(4) 2_656
F16 F17 1.767(16) 2_656
F17 F16 1.767(16) 2_656
P1 F1 1.526(5) .
P1 F2 1.599(4) .
P1 F3 1.564(4) .
P1 F4 1.574(3) .
P1 F5 1.566(4) .
P1 F6 1.567(5) .
P2 F7 1.442(9) .
P2 F8 1.519(6) .
P2 F9 1.570(9) .
P2 F10 1.622(7) .
P2 F11 1.526(8) .
P2 F12 1.606(8) .
N4 C53 1.150(13) .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C52 C53 1.460(15) .
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
O2 C7 C8 C9 100.3(4) . .
O2 C7 C8 C13 -82.6(4) . .
O3 C14 C15 O4 65.0(4) . .
O4 C16 C17 O5 63.9(4) . .
O5 C18 C19 O6 -66.0(5) . .
O6 C20 C21 O7 -70.9(4) . .
O7 C22 C23 C24 179.5(3) . .
O7 C22 C27 C26 -178.8(3) . .
O7 C22 C27 C28 -1.8(5) . .
O10 C25 C26 C27 178.3(3) . .
O10 C30 C31 O11 -68.1(4) . .
O11 C32 C33 O12 -63.3(6) . .
O12 C34 C35 O13 67.7(7) . .
O13 C36 C37 O14 69.6(5) . .
O14 C10 C11 C12 178.5(3) . .
N1 C1 C2 C3 0.0(7) . .
N1 C1 C29 O8 18.6(6) . .
N1 C1 C29 O9 -161.5(5) . .
N1 C5 C6 O1 180.0(4) . .
N1 C5 C6 O2 2.9(5) . .
C1 N1 C5 C4 2.1(5) . .
C1 N1 C5 C6 -175.3(3) . .
C1 C2 C3 C4 2.2(7) . .
C2 C1 C29 O8 -163.6(4) . .
C2 C1 C29 O9 16.3(7) . .
C2 C3 C4 C5 -2.1(7) . .
C3 C4 C5 N1 -0.1(6) . .
C3 C4 C5 C6 177.5(4) . .
C4 C5 C6 O1 2.3(5) . .
C4 C5 C6 O2 -174.7(3) . .
C5 N1 C1 C2 -2.1(6) . .
C5 N1 C1 C29 175.5(4) . .
C6 O2 C7 C8 149.8(3) . .
C7 O2 C6 O1 -4.0(5) . .
C7 O2 C6 C5 172.9(3) . .
C7 C8 C9 C10 176.7(3) . .
C7 C8 C13 O3 2.2(5) . .
C7 C8 C13 C12 -178.0(3) . .
C8 C9 C10 O14 -177.9(3) . .
C8 C9 C10 C11 1.1(5) . .
C9 C8 C13 O3 179.3(3) . .
C9 C8 C13 C12 -0.9(5) . .
C9 C10 C11 C12 -0.6(5) . .
C10 O14 C37 C36 174.1(3) . .
C10 C11 C12 C13 -0.7(5) . .
C11 C12 C13 O3 -178.8(3) . .
C11 C12 C13 C8 1.4(5) . .
C13 O3 C14 C15 -177.9(3) . .
C13 C8 C9 C10 -0.4(5) . .
C14 O3 C13 C8 -179.6(3) . .
C14 O3 C13 C12 0.7(5) . .
C15 O4 C16 C17 166.0(4) . .
C16 O4 C15 C14 -178.1(4) . .
C17 O5 C18 C19 -178.5(3) . .
C18 O5 C17 C16 -175.6(3) . .
C19 O6 C20 C21 176.6(4) . .
C20 O6 C19 C18 -171.6(4) . .
C21 O7 C22 C23 -3.7(5) . .
C21 O7 C22 C27 176.3(3) . .
C22 O7 C21 C20 -179.2(3) . .
C22 C23 C24 C25 -0.4(5) . .
C22 C27 C28 O8 69.8(4) . .
C23 C22 C27 C26 1.2(5) . .
C23 C22 C27 C28 178.2(3) . .
C23 C24 C25 O10 -177.7(3) . .
C23 C24 C25 C26 0.6(5) . .
C24 C25 C26 C27 0.1(5) . .
C25 O10 C30 C31 180.0(3) . .
C25 C26 C27 C22 -1.0(5) . .
C25 C26 C27 C28 -178.1(3) . .
C26 C27 C28 O8 -113.3(4) . .
C27 C22 C23 C24 -0.5(5) . .
C28 O8 C29 O9 -7.5(6) . .
C28 O8 C29 C1 172.4(3) . .
C29 O8 C28 C27 -166.7(3) . .
C29 C1 C2 C3 -177.7(4) . .
C30 O10 C25 C24 170.7(3) . .
C30 O10 C25 C26 -7.6(5) . .
C31 O11 C32 C33 -168.6(4) . .
C32 O11 C31 C30 -173.5(4) . .
C33 O12 C34 C35 -169.6(5) . .
C34 O12 C33 C32 176.6(4) . .
C35 O13 C36 C37 170.8(5) . .
C36 O13 C35 C34 166.5(5) . .
C37 O14 C10 C9 3.4(5) . .
C37 O14 C10 C11 -175.6(3) . .
N2 C38 C39 C40 -0.7(5) . .
N3 C49 C50 C46 -0.8(7) . .
C38 N2 C42 C41 0.3(5) . .
C38 C39 C40 C41 0.9(5) . .
C38 C39 C40 C44 179.3(3) . .
C39 C40 C41 C42 -0.5(5) . .
C39 C40 C44 C45 -2.6(5) . .
C40 C41 C42 N2 -0.1(6) . .
C40 C44 C45 C46 -177.9(3) . .
C41 C40 C44 C45 175.7(3) . .
C42 N2 C38 C39 0.1(5) . .
C43 N2 C38 C39 -179.6(3) . .
C43 N2 C42 C41 180.0(4) . .
C44 C40 C41 C42 -179.0(3) . .
C44 C45 C46 C47 -12.9(6) . .
C44 C45 C46 C50 164.7(4) . .
C45 C46 C47 C48 177.3(4) . .
C45 C46 C50 C49 -176.6(4) . .
C46 C47 C48 N3 -0.9(6) . .
C47 C46 C50 C49 1.1(6) . .
C48 N3 C49 C50 -0.5(7) . .
C49 N3 C48 C47 1.3(7) . .
C50 C46 C47 C48 -0.3(6) . .
C51 N3 C48 C47 -177.7(4) . .
C51 N3 C49 C50 178.6(5) . .
F13 P3 F15 P3 -102(15) . 2_656
F13 P3 F15 F15 -49(16) . 2_656
F13 P3 F16 F17 173.3(7) . 2_656
F13 P3 F17 F16 -120.9(9) . 2_656
F14 P3 F15 P3 -131.0(6) . 2_656
F14 P3 F15 F15 -77.7(13) . 2_656
F14 P3 F16 F17 -11(17) . 2_656
F14 P3 F17 F16 156.9(8) . 2_656
F15 P3 F15 P3 -53.3(15) 2_656 2_656
F15 P3 F16 F17 -4.9(10) . 2_656
F15 P3 F16 F17 29.6(8) 2_656 2_656
F15 P3 F17 F16 69.9(9) 2_656 2_656
F15 P3 F17 F16 62.4(9) . 2_656
F16 P3 F15 P3 49.2(6) . 2_656
F16 P3 F15 F15 102.5(14) . 2_656
F16 P3 F17 F16 -21.1(8) . 2_656
F17 P3 F15 P3 -42.0(6) . 2_656
F17 P3 F15 F15 11.3(13) . 2_656
F17 P3 F16 F17 89.0(9) . 2_656
F18 P3 F15 P3 147.0(6) . 2_656
F18 P3 F15 F15 -159.8(12) . 2_656
F18 P3 F16 F17 -102.2(8) . 2_656
F18 P3 F17 F16 -153.8(18) . 2_656
