#------------------------------------------------------------------------------
#$Date: 2016-02-18 16:37:37 +0100 (jue 18 de feb de 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/58/1515863.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_1515863
loop_
_publ_author_name
'Sue, Chi-Hau'
'Basu, Subhadeep'
'Fahrenbach, Albert C.'
'Shveyd, Alexander K.'
'Dey, Sanjeev K.'
'Botros, Youssry Y.'
'Stoddart, J. Fraser'
_publ_section_title
;
 Enabling tetracationic cyclophane production by trading templates
;
_journal_issue                   1
_journal_name_full               'Chemical Science'
_journal_page_first              119
_journal_paper_doi               10.1039/c0sc00176g
_journal_volume                  1
_journal_year                    2010
_chemical_formula_moiety
'C36 H32 N4, C18 H26 N2 O4, 4(F6 P), 6(C2 H3 N)'
_chemical_formula_sum            'C66 H76 F24 N12 O4 P4'
_chemical_formula_weight         1681.27
_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                 116.740(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.8458(15)
_cell_length_b                   22.974(3)
_cell_length_c                   13.2064(15)
_cell_measurement_reflns_used    4661
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.85
_cell_measurement_theta_min      3.57
_cell_volume                     3751.6(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            25415
_diffrn_reflns_theta_full        67.09
_diffrn_reflns_theta_max         67.09
_diffrn_reflns_theta_min         3.85
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.959
_exptl_absorpt_correction_T_max  0.7529
_exptl_absorpt_correction_T_min  0.6580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Bruker'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.007
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         6425
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0498
_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)+(0.0579P)²+4.4592P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1224
_refine_ls_wR_factor_ref         0.1370
_reflns_number_gt                5276
_reflns_number_total             6425
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0sc00176g.txt
_cod_data_source_block           n0313_a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        3751.7(7)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1515863
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
H1N H 0.194(3) 0.4152(14) 0.520(3) 0.028(8) Uiso 1 1 d . . .
C1 C 0.0848(2) 0.43327(11) 0.5653(2) 0.0193(5) Uani 1 1 d . . .
C2 C 0.04738(19) 0.48621(11) 0.5026(2) 0.0169(5) Uani 1 1 d . . .
C3 C 0.1014(2) 0.51235(11) 0.4448(2) 0.0198(5) Uani 1 1 d . . .
H3 H 0.1651 0.4949 0.4485 0.024 Uiso 1 1 calc R . .
C4 C 0.0623(2) 0.56251(12) 0.3839(2) 0.0223(6) Uani 1 1 d . . .
H4 H 0.0990 0.5792 0.3451 0.027 Uiso 1 1 calc R . .
C5 C -0.0305(2) 0.58956(12) 0.3777(2) 0.0228(6) Uani 1 1 d . . .
H5 H -0.0566 0.6240 0.3340 0.027 Uiso 1 1 calc R . .
C6 C 0.6552(2) 0.47389(12) 0.2827(2) 0.0254(6) Uani 1 1 d . . .
H6 H 0.6060 0.5056 0.2612 0.031 Uiso 1 1 calc R . .
C7 C 0.7146(2) 0.38514(12) 0.3773(2) 0.0247(6) Uani 1 1 d . . .
H7 H 0.7072 0.3549 0.4225 0.030 Uiso 1 1 calc R . .
C8 C 0.7348(2) 0.47244(12) 0.2488(2) 0.0239(6) Uani 1 1 d . . .
H8 H 0.7403 0.5032 0.2035 0.029 Uiso 1 1 calc R . .
C9 C 0.7952(2) 0.38215(12) 0.3440(2) 0.0223(6) Uani 1 1 d . . .
H9 H 0.8424 0.3495 0.3651 0.027 Uiso 1 1 calc R . .
C10 C 0.8082(2) 0.42655(12) 0.2796(2) 0.0195(5) Uani 1 1 d . . .
C11 C 0.8991(2) 0.42617(11) 0.2488(2) 0.0191(5) Uani 1 1 d . . .
C12 C 0.9094(2) 0.47019(12) 0.1815(2) 0.0240(6) Uani 1 1 d . . .
H12 H 0.8550 0.4992 0.1502 0.029 Uiso 1 1 calc R . .
C13 C 0.9797(2) 0.38374(12) 0.2888(2) 0.0214(5) Uani 1 1 d . . .
H13 H 0.9747 0.3524 0.3331 0.026 Uiso 1 1 calc R . .
C14 C 0.9977(2) 0.47173(13) 0.1604(2) 0.0268(6) Uani 1 1 d . . .
H14 H 1.0043 0.5022 0.1153 0.032 Uiso 1 1 calc R . .
C15 C 1.0661(2) 0.38690(12) 0.2646(2) 0.0231(6) Uani 1 1 d . . .
H15 H 1.1203 0.3576 0.2921 0.028 Uiso 1 1 calc R . .
C18 C 0.2083(2) 0.34973(13) 0.6228(2) 0.0293(6) Uani 1 1 d . . .
H18A H 0.1449 0.3235 0.5926 0.035 Uiso 1 1 calc R . .
H18B H 0.2336 0.3536 0.7055 0.035 Uiso 1 1 calc R . .
C19 C 0.2962(2) 0.32344(13) 0.6017(2) 0.0303(6) Uani 1 1 d . . .
H19A H 0.3576 0.3510 0.6252 0.036 Uiso 1 1 calc R . .
H19B H 0.3227 0.2873 0.6466 0.036 Uiso 1 1 calc R . .
C27 C 0.4263(2) 0.59378(13) 0.1415(3) 0.0305(7) Uani 1 1 d . . .
C28 C 0.3648(3) 0.60036(16) 0.0198(3) 0.0406(8) Uani 1 1 d . . .
H28A H 0.3760 0.5662 -0.0181 0.061 Uiso 1 1 calc R . .
H28B H 0.3890 0.6354 -0.0047 0.061 Uiso 1 1 calc R . .
H28C H 0.2878 0.6040 -0.0003 0.061 Uiso 1 1 calc R . .
C29 C 0.3298(3) 0.27560(14) 0.4640(3) 0.0334(7) Uani 1 1 d . . .
H29A H 0.3493 0.2409 0.5138 0.040 Uiso 1 1 calc R . .
H29B H 0.3966 0.2981 0.4821 0.040 Uiso 1 1 calc R . .
C30 C 0.2797(3) 0.25702(13) 0.3424(3) 0.0335(7) Uani 1 1 d . . .
H30A H 0.3260 0.2269 0.3326 0.040 Uiso 1 1 calc R . .
H30B H 0.2084 0.2392 0.3228 0.040 Uiso 1 1 calc R . .
C31 C 1.3179(2) 0.44069(13) 0.3941(2) 0.0231(6) Uani 1 1 d . . .
H31 H 1.3179 0.3993 0.3942 0.028 Uiso 1 1 calc R . .
C32 C 1.3790(2) 0.47093(12) 0.4937(2) 0.0230(6) Uani 1 1 d . . .
H32 H 1.4208 0.4502 0.5618 0.028 Uiso 1 1 calc R . .
C33 C 1.3792(2) 0.53141(12) 0.4941(2) 0.0231(6) Uani 1 1 d . . .
C34 C 1.3231(2) 0.56161(13) 0.3929(2) 0.0258(6) Uani 1 1 d . . .
H34 H 1.3264 0.6029 0.3920 0.031 Uiso 1 1 calc R . .
C35 C 1.2620(2) 0.53122(13) 0.2929(2) 0.0256(6) Uani 1 1 d . . .
H35 H 1.2239 0.5519 0.2238 0.031 Uiso 1 1 calc R . .
C36 C 1.2566(2) 0.47094(12) 0.2937(2) 0.0226(6) Uani 1 1 d . . .
C37 C 1.1772(2) 0.43824(14) 0.1911(2) 0.0271(6) Uani 1 1 d . . .
H37A H 1.1624 0.4603 0.1213 0.033 Uiso 1 1 calc R . .
H37B H 1.2071 0.3997 0.1866 0.033 Uiso 1 1 calc R . .
C38 C 0.5666(2) 0.43647(13) 0.3944(2) 0.0281(6) Uani 1 1 d . . .
H38A H 0.5431 0.3975 0.4064 0.034 Uiso 1 1 calc R . .
H38B H 0.5020 0.4582 0.3409 0.034 Uiso 1 1 calc R . .
C39 C 0.0467(3) 0.29871(15) 0.9650(3) 0.0415(8) Uani 1 1 d . . .
H39A H 0.1177 0.2980 1.0313 0.062 Uiso 1 1 calc R . .
H39B H 0.0542 0.2867 0.8976 0.062 Uiso 1 1 calc R . .
H39C H -0.0023 0.2719 0.9770 0.062 Uiso 1 1 calc R . .
C40 C 0.0026(3) 0.35758(15) 0.9485(2) 0.0356(7) Uani 1 1 d . . .
C41 C 0.5492(3) 0.26509(15) 0.2794(3) 0.0401(8) Uani 1 1 d . . .
C42 C 0.6230(3) 0.23528(19) 0.2462(4) 0.0625(12) Uani 1 1 d . . .
H42A H 0.5971 0.1955 0.2220 0.094 Uiso 1 1 calc R . .
H42B H 0.6952 0.2339 0.3107 0.094 Uiso 1 1 calc R . .
H42C H 0.6264 0.2563 0.1833 0.094 Uiso 1 1 calc R . .
F1 F 0.8674(2) 0.21465(10) 0.0187(2) 0.0642(7) Uani 1 1 d . . .
F2 F 0.97514(15) 0.25177(10) 0.19039(18) 0.0528(5) Uani 1 1 d . . .
F3 F 0.84968(19) 0.30740(9) 0.06133(19) 0.0581(6) Uani 1 1 d . . .
F4 F 0.83042(17) 0.27707(9) 0.21344(18) 0.0517(6) Uani 1 1 d . . .
F5 F 0.8477(2) 0.18521(9) 0.1705(2) 0.0755(8) Uani 1 1 d . . .
F6 F 0.72136(18) 0.24055(14) 0.0410(2) 0.0790(8) Uani 1 1 d . . .
F7 F 0.72317(19) 0.54057(10) 0.9821(2) 0.0658(7) Uani 1 1 d . A .
F8 F 0.5543(6) 0.6405(4) 0.9454(8) 0.075(3) Uani 0.483(7) 1 d PDU A 1
F9 F 0.7415(7) 0.5982(4) 1.1012(5) 0.104(3) Uani 0.483(7) 1 d PDU A 1
F10 F 0.5909(4) 0.54564(19) 1.0259(6) 0.0505(18) Uani 0.483(7) 1 d PDU A 1
F11 F 0.5585(8) 0.5793(4) 0.8590(5) 0.166(5) Uani 0.483(7) 1 d PDU A 1
F12 F 0.6978(6) 0.6367(3) 0.9279(6) 0.0513(18) Uani 0.483(7) 1 d PDU A 1
F8' F 0.5771(10) 0.6421(3) 0.9846(14) 0.161(6) Uani 0.517(7) 1 d PDU A 2
F9' F 0.6580(6) 0.5892(2) 1.0922(4) 0.071(2) Uani 0.517(7) 1 d PDU A 2
F10' F 0.5471(4) 0.54525(19) 0.9318(7) 0.068(2) Uani 0.517(7) 1 d PDU A 2
F11' F 0.6189(4) 0.5947(3) 0.8380(3) 0.0606(19) Uani 0.517(7) 1 d PDU A 2
F12' F 0.7326(5) 0.6382(3) 0.9966(8) 0.080(2) Uani 0.517(7) 1 d PDU A 2
N1 N 0.17604(18) 0.40644(10) 0.5702(2) 0.0235(5) Uani 1 1 d . . .
N2 N 1.07481(17) 0.43084(10) 0.20260(18) 0.0225(5) Uani 1 1 d . . .
N3 N 0.64591(17) 0.43062(10) 0.34646(18) 0.0236(5) Uani 1 1 d . . .
N4 N 0.4919(2) 0.28848(14) 0.3050(3) 0.0447(7) Uani 1 1 d . . .
N5 N 0.4741(2) 0.58759(13) 0.2368(2) 0.0415(7) Uani 1 1 d . . .
N6 N -0.0307(2) 0.40373(13) 0.9378(2) 0.0430(7) Uani 1 1 d . . .
O1 O 0.25507(16) 0.31060(9) 0.48364(16) 0.0291(4) Uani 1 1 d . . .
O2 O 0.26564(19) 0.30392(10) 0.26619(18) 0.0347(5) Uani 1 1 d . . .
H2O H 0.323(3) 0.3098(16) 0.269(3) 0.041(11) Uiso 1 1 d . . .
P1 P 0.84802(6) 0.24619(3) 0.11533(7) 0.0302(2) Uani 1 1 d . . .
P2 P 0.64168(6) 0.59176(3) 0.97088(6) 0.02646(19) 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'
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
N1 C1 C5 121.0(2) . 3_566
N1 C1 C2 119.4(2) . .
C5 C1 C2 119.5(2) 3_566 .
C3 C2 C2 118.7(3) . 3_566
C3 C2 C1 122.0(2) . .
C2 C2 C1 119.3(3) 3_566 .
C4 C3 C2 120.5(2) . .
C4 C3 H3 119.8 . .
C2 C3 H3 119.8 . .
C3 C4 C5 121.2(2) . .
C3 C4 H4 119.4 . .
C5 C4 H4 119.4 . .
C1 C5 C4 120.7(2) 3_566 .
C1 C5 H5 119.6 3_566 .
C4 C5 H5 119.6 . .
N3 C6 C8 120.4(3) . .
N3 C6 H6 119.8 . .
C8 C6 H6 119.8 . .
N3 C7 C9 120.4(3) . .
N3 C7 H7 119.8 . .
C9 C7 H7 119.8 . .
C6 C8 C10 120.9(3) . .
C6 C8 H8 119.6 . .
C10 C8 H8 119.6 . .
C7 C9 C10 120.4(3) . .
C7 C9 H9 119.8 . .
C10 C9 H9 119.8 . .
C9 C10 C8 117.2(2) . .
C9 C10 C11 121.4(2) . .
C8 C10 C11 121.4(2) . .
C13 C11 C12 117.0(2) . .
C13 C11 C10 122.2(2) . .
C12 C11 C10 120.8(2) . .
C14 C12 C11 120.3(3) . .
C14 C12 H12 119.9 . .
C11 C12 H12 119.9 . .
C15 C13 C11 120.5(3) . .
C15 C13 H13 119.7 . .
C11 C13 H13 119.7 . .
N2 C14 C12 120.9(3) . .
N2 C14 H14 119.5 . .
C12 C14 H14 119.5 . .
N2 C15 C13 120.6(3) . .
N2 C15 H15 119.7 . .
C13 C15 H15 119.7 . .
N1 C18 C19 112.0(2) . .
N1 C18 H18A 109.2 . .
C19 C18 H18A 109.2 . .
N1 C18 H18B 109.2 . .
C19 C18 H18B 109.2 . .
H18A C18 H18B 107.9 . .
O1 C19 C18 109.2(2) . .
O1 C19 H19A 109.8 . .
C18 C19 H19A 109.8 . .
O1 C19 H19B 109.8 . .
C18 C19 H19B 109.8 . .
H19A C19 H19B 108.3 . .
N5 C27 C28 178.8(4) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
O1 C29 C30 109.4(2) . .
O1 C29 H29A 109.8 . .
C30 C29 H29A 109.8 . .
O1 C29 H29B 109.8 . .
C30 C29 H29B 109.8 . .
H29A C29 H29B 108.2 . .
O2 C30 C29 113.1(3) . .
O2 C30 H30A 109.0 . .
C29 C30 H30A 109.0 . .
O2 C30 H30B 109.0 . .
C29 C30 H30B 109.0 . .
H30A C30 H30B 107.8 . .
C32 C31 C36 120.1(3) . .
C32 C31 H31 119.9 . .
C36 C31 H31 119.9 . .
C31 C32 C33 120.2(3) . .
C31 C32 H32 119.9 . .
C33 C32 H32 119.9 . .
C32 C33 C34 119.7(2) . .
C32 C33 C38 119.5(3) . 3_766
C34 C33 C38 120.7(3) . 3_766
C33 C34 C35 119.9(3) . .
C33 C34 H34 120.0 . .
C35 C34 H34 120.0 . .
C36 C35 C34 120.3(3) . .
C36 C35 H35 119.8 . .
C34 C35 H35 119.8 . .
C35 C36 C31 119.5(3) . .
C35 C36 C37 120.7(2) . .
C31 C36 C37 119.5(3) . .
N2 C37 C36 107.8(2) . .
N2 C37 H37A 110.1 . .
C36 C37 H37A 110.1 . .
N2 C37 H37B 110.1 . .
C36 C37 H37B 110.1 . .
H37A C37 H37B 108.5 . .
N3 C38 C33 108.5(2) . 3_766
N3 C38 H38A 110.0 . .
C33 C38 H38A 110.0 3_766 .
N3 C38 H38B 110.0 . .
C33 C38 H38B 110.0 3_766 .
H38A C38 H38B 108.4 . .
C40 C39 H39A 109.5 . .
C40 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C40 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
N6 C40 C39 178.6(4) . .
N4 C41 C42 179.7(4) . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C1 N1 C18 120.1(2) . .
C1 N1 H1N 117(2) . .
C18 N1 H1N 118(2) . .
C15 N2 C14 120.6(2) . .
C15 N2 C37 119.7(2) . .
C14 N2 C37 119.4(2) . .
C6 N3 C7 120.7(2) . .
C6 N3 C38 119.4(2) . .
C7 N3 C38 119.5(2) . .
C29 O1 C19 110.5(2) . .
C30 O2 H2O 106(3) . .
F5 P1 F3 179.32(17) . .
F5 P1 F6 88.92(17) . .
F3 P1 F6 91.72(15) . .
F5 P1 F4 89.22(13) . .
F3 P1 F4 90.53(12) . .
F6 P1 F4 90.49(13) . .
F5 P1 F2 90.92(15) . .
F3 P1 F2 88.44(13) . .
F6 P1 F2 179.76(16) . .
F4 P1 F2 89.34(12) . .
F5 P1 F1 90.17(13) . .
F3 P1 F1 90.08(13) . .
F6 P1 F1 90.30(14) . .
F4 P1 F1 178.99(15) . .
F2 P1 F1 89.87(13) . .
F11 P2 F9' 138.6(5) . .
F11 P2 F8' 91.8(8) . .
F9' P2 F8' 73.8(6) . .
F11 P2 F12 93.4(4) . .
F9' P2 F12 123.6(4) . .
F8' P2 F12 87.4(4) . .
F11 P2 F12' 123.6(4) . .
F9' P2 F12' 94.3(4) . .
F8' P2 F12' 85.1(4) . .
F12 P2 F12' 30.3(3) . .
F11 P2 F8 74.7(6) . .
F9' P2 F8 89.4(4) . .
F8' P2 F8 17.5(8) . .
F12 P2 F8 84.9(4) . .
F12' P2 F8 91.6(4) . .
F11 P2 F10' 50.8(4) . .
F9' P2 F10' 91.5(4) . .
F8' P2 F10' 96.2(4) . .
F12 P2 F10' 144.0(4) . .
F12' P2 F10' 174.2(4) . .
F8 P2 F10' 88.1(4) . .
F11 P2 F7 98.9(6) . .
F9' P2 F7 96.3(2) . .
F8' P2 F7 169.0(6) . .
F12 P2 F7 94.3(2) . .
F12' P2 F7 90.9(3) . .
F8 P2 F7 173.6(4) . .
F10' P2 F7 88.82(19) . .
F11 P2 F10 91.3(4) . .
F9' P2 F10 52.1(3) . .
F8' P2 F10 92.7(4) . .
F12 P2 F10 175.4(3) . .
F12' P2 F10 145.1(4) . .
F8 P2 F10 96.6(4) . .
F10' P2 F10 40.6(2) . .
F7 P2 F10 84.69(18) . .
F11 P2 F11' 39.4(4) . .
F9' P2 F11' 177.8(3) . .
F8' P2 F11' 104.8(6) . .
F12 P2 F11' 57.7(3) . .
F12' P2 F11' 87.3(4) . .
F8 P2 F11' 89.0(4) . .
F10' P2 F11' 87.0(3) . .
F7 P2 F11' 85.20(18) . .
F10 P2 F11' 126.6(3) . .
F11 P2 F9 173.5(5) . .
F9' P2 F9 41.3(3) . .
F8' P2 F9 93.9(7) . .
F12 P2 F9 90.0(4) . .
F12' P2 F9 60.1(4) . .
F8 P2 F9 111.1(5) . .
F10' P2 F9 125.3(4) . .
F7 P2 F9 75.2(4) . .
F10 P2 F9 85.4(3) . .
F11' P2 F9 140.9(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.381(3) .
C1 C5 1.384(4) 3_566
C1 C2 1.431(4) .
C2 C3 1.419(4) .
C2 C2 1.431(5) 3_566
C3 C4 1.370(4) .
C3 H3 0.9500 .
C4 C5 1.397(4) .
C4 H4 0.9500 .
C5 C1 1.384(4) 3_566
C5 H5 0.9500 .
C6 N3 1.346(4) .
C6 C8 1.365(4) .
C6 H6 0.9500 .
C7 N3 1.346(4) .
C7 C9 1.374(4) .
C7 H7 0.9500 .
C8 C10 1.391(4) .
C8 H8 0.9500 .
C9 C10 1.391(4) .
C9 H9 0.9500 .
C10 C11 1.487(4) .
C11 C13 1.394(4) .
C11 C12 1.395(4) .
C12 C14 1.371(4) .
C12 H12 0.9500 .
C13 C15 1.373(4) .
C13 H13 0.9500 .
C14 N2 1.341(4) .
C14 H14 0.9500 .
C15 N2 1.339(4) .
C15 H15 0.9500 .
C18 N1 1.449(4) .
C18 C19 1.493(4) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 O1 1.429(3) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C27 N5 1.137(4) .
C27 C28 1.450(4) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 O1 1.423(3) .
C29 C30 1.496(4) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 O2 1.427(4) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.389(4) .
C31 C36 1.396(4) .
C31 H31 0.9500 .
C32 C33 1.389(4) .
C32 H32 0.9500 .
C33 C34 1.392(4) .
C33 C38 1.510(4) 3_766
C34 C35 1.394(4) .
C34 H34 0.9500 .
C35 C36 1.387(4) .
C35 H35 0.9500 .
C36 C37 1.506(4) .
C37 N2 1.501(3) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 N3 1.500(3) .
C38 C33 1.510(4) 3_766
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C40 1.459(5) .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 N6 1.140(4) .
C41 N4 1.129(4) .
C41 C42 1.453(5) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
F1 P1 1.592(2) .
F2 P1 1.590(2) .
F3 P1 1.582(2) .
F4 P1 1.5892(19) .
F5 P1 1.580(2) .
F6 P1 1.583(2) .
F7 P2 1.590(2) .
F8 P2 1.569(6) .
F9 P2 1.659(6) .
F10 P2 1.614(4) .
F11 P2 1.435(5) .
F12 P2 1.546(5) .
F8' P2 1.521(7) .
F9' P2 1.514(4) .
F10' P2 1.586(4) .
F11' P2 1.639(4) .
F12' P2 1.566(6) .
N1 H1N 0.83(3) .
O2 H2O 0.79(4) .
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 -0.1(4) . .
C5 C1 C2 C3 178.5(2) 3_566 .
N1 C1 C2 C2 179.8(3) . 3_566
C5 C1 C2 C2 -1.6(4) 3_566 3_566
C2 C2 C3 C4 -1.1(4) 3_566 .
C1 C2 C3 C4 178.9(2) . .
C2 C3 C4 C5 0.7(4) . .
C3 C4 C5 C1 0.9(4) . 3_566
N3 C6 C8 C10 -0.3(4) . .
N3 C7 C9 C10 1.2(4) . .
C7 C9 C10 C8 -1.7(4) . .
C7 C9 C10 C11 176.0(2) . .
C6 C8 C10 C9 1.2(4) . .
C6 C8 C10 C11 -176.4(2) . .
C9 C10 C11 C13 -4.3(4) . .
C8 C10 C11 C13 173.2(2) . .
C9 C10 C11 C12 178.2(2) . .
C8 C10 C11 C12 -4.3(4) . .
C13 C11 C12 C14 -2.3(4) . .
C10 C11 C12 C14 175.3(2) . .
C12 C11 C13 C15 1.8(4) . .
C10 C11 C13 C15 -175.8(2) . .
C11 C12 C14 N2 0.8(4) . .
C11 C13 C15 N2 0.2(4) . .
N1 C18 C19 O1 -66.7(3) . .
O1 C29 C30 O2 69.2(3) . .
C36 C31 C32 C33 0.1(4) . .
C31 C32 C33 C34 -3.8(4) . .
C31 C32 C33 C38 171.6(2) . 3_766
C32 C33 C34 C35 3.7(4) . .
C38 C33 C34 C35 -171.7(2) 3_766 .
C33 C34 C35 C36 0.2(4) . .
C34 C35 C36 C31 -3.8(4) . .
C34 C35 C36 C37 169.9(2) . .
C32 C31 C36 C35 3.7(4) . .
C32 C31 C36 C37 -170.2(2) . .
C35 C36 C37 N2 -91.0(3) . .
C31 C36 C37 N2 82.8(3) . .
C5 C1 N1 C18 8.1(4) 3_566 .
C2 C1 N1 C18 -173.3(2) . .
C19 C18 N1 C1 169.8(2) . .
C13 C15 N2 C14 -1.8(4) . .
C13 C15 N2 C37 171.2(2) . .
C12 C14 N2 C15 1.3(4) . .
C12 C14 N2 C37 -171.8(2) . .
C36 C37 N2 C15 -83.4(3) . .
C36 C37 N2 C14 89.8(3) . .
C8 C6 N3 C7 -0.3(4) . .
C8 C6 N3 C38 172.7(2) . .
C9 C7 N3 C6 -0.1(4) . .
C9 C7 N3 C38 -173.1(2) . .
C33 C38 N3 C6 -86.3(3) 3_766 .
C33 C38 N3 C7 86.8(3) 3_766 .
C30 C29 O1 C19 173.5(2) . .
C18 C19 O1 C29 -168.8(2) . .
