#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:12:35 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180293 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/07/7150749.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_7150749
loop_
_publ_author_name
'Olson, Mark A.'
'Braunschweig, Adam B.'
'Ikeda, Taichi'
'Fang, Lei'
'Trabolsi, Ali'
'Slawin, Alexandra M. Z.'
'Khan, Saeed I.'
'Stoddart, J. Fraser'
_publ_section_title
;
 Thermodynamic forecasting of mechanically interlocked switches
;
_journal_issue                   21
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_page_first              4391
_journal_page_last               4405
_journal_paper_doi               10.1039/B911874H
_journal_volume                  7
_journal_year                    2009
_chemical_formula_moiety         'C37 H34 N4, C18 H24 O6, 4(F6 P), 6(C2 H3 N)'
_chemical_formula_sum            'C67 H76 F24 N10 O6 P4'
_chemical_formula_weight         1697.26
_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                 116.2620(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.8934(9)
_cell_length_b                   23.2237(16)
_cell_length_c                   13.0531(9)
_cell_measurement_reflns_used    5582
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.23
_cell_measurement_theta_min      2.40
_cell_volume                     3776.9(4)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_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      120(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            23938
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.216
_exptl_absorpt_correction_T_max  0.9787
_exptl_absorpt_correction_T_min  0.9010
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Bruker)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.766
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         9064
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1083
_refine_ls_R_factor_gt           0.0596
_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)+(0.0587P)²+3.4004P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1323
_refine_ls_wR_factor_ref         0.1538
_reflns_number_gt                5614
_reflns_number_total             9064
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B911874H.txt
_cod_data_source_block           stod2704smnew
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7150749
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 0.35000(7) 0.25255(4) 0.10486(7) 0.0453(2) Uani 1 1 d . . .
F1 F 0.33066(17) 0.22394(9) 0.2040(2) 0.0719(7) Uani 1 1 d . . .
F2 F 0.3710(2) 0.28217(10) 0.0071(2) 0.0938(8) Uani 1 1 d . . .
F3 F 0.3495(3) 0.31367(9) 0.1569(2) 0.1003(9) Uani 1 1 d . . .
F4 F 0.35411(19) 0.19125(9) 0.0544(2) 0.0763(7) Uani 1 1 d . . .
F5 F 0.47589(16) 0.24760(11) 0.18088(19) 0.0804(7) Uani 1 1 d . . .
F6 F 0.22532(19) 0.25729(14) 0.0297(2) 0.1075(10) Uani 1 1 d . . .
P2 P 0.14036(6) 0.59063(3) 0.47493(6) 0.03209(18) Uani 1 1 d . . .
F7 F 0.0948(6) 0.6408(2) 0.5167(7) 0.079(2) Uani 0.44 1 d P A 1
F8 F 0.2039(12) 0.5373(5) 0.4554(12) 0.079(2) Uani 0.34 1 d P A 1
F9 F 0.0900(3) 0.54669(13) 0.5335(4) 0.0572(7) Uani 0.64 1 d P A 1
F10 F 0.1951(3) 0.63283(15) 0.4240(3) 0.0572(7) Uani 0.64 1 d P A 1
F11 F 0.2419(4) 0.5988(2) 0.6017(3) 0.1065(13) Uani 0.60 1 d P A 1
F12 F 0.0465(4) 0.5804(2) 0.3640(4) 0.1065(13) Uani 0.60 1 d P A 1
F13 F 0.0422(5) 0.5471(3) 0.4277(9) 0.0868(18) Uani 0.36 1 d P A 2
F14 F 0.2323(5) 0.6350(3) 0.5045(9) 0.0868(18) Uani 0.36 1 d P A 2
F15 F 0.1200(6) 0.5935(3) 0.3414(4) 0.0871(15) Uani 0.40 1 d P A 2
F16 F 0.1503(6) 0.5876(4) 0.5931(4) 0.0871(15) Uani 0.40 1 d P A 2
F17 F 0.0567(4) 0.6420(2) 0.4517(5) 0.0717(16) Uani 0.56 1 d P A 2
F18 F 0.2197(5) 0.5406(3) 0.4887(5) 0.0717(16) Uani 0.66 1 d P A 2
O1 O 0.33922(13) 0.59501(7) -0.05787(14) 0.0254(4) Uani 1 1 d . . .
O2 O 0.25862(14) 0.69239(8) 0.02054(15) 0.0303(4) Uani 1 1 d . . .
O3 O 0.23823(16) 0.70121(9) 0.23505(17) 0.0392(5) Uani 1 1 d . . .
H3A H 0.1777 0.6925 0.2303 0.059 Uiso 1 1 calc R . .
N1 N 0.85538(16) 0.56528(9) 0.15593(18) 0.0284(5) Uani 1 1 d . . .
N2 N 0.42302(16) 0.57290(9) 0.29486(17) 0.0261(5) Uani 1 1 d . . .
C1 C 0.9355(2) 0.55790(13) 0.1088(2) 0.0347(6) Uani 1 1 d . . .
H1A H 0.9983 0.5359 0.1634 0.042 Uiso 1 1 calc R . .
H1B H 0.9606 0.5960 0.0966 0.042 Uiso 1 1 calc R . .
C2 C 0.7924(2) 0.61225(11) 0.1290(2) 0.0321(6) Uani 1 1 d . . .
H2 H 0.8035 0.6423 0.0859 0.039 Uiso 1 1 calc R . .
C3 C 0.7119(2) 0.61748(11) 0.1628(2) 0.0295(6) Uani 1 1 d . . .
H3 H 0.6693 0.6514 0.1450 0.035 Uiso 1 1 calc R . .
C4 C 0.69295(19) 0.57292(10) 0.2234(2) 0.0235(5) Uani 1 1 d . . .
C5 C 0.7607(2) 0.52529(12) 0.2504(2) 0.0288(6) Uani 1 1 d . . .
H5 H 0.7510 0.4944 0.2927 0.035 Uiso 1 1 calc R . .
C6 C 0.8409(2) 0.52253(12) 0.2168(2) 0.0330(6) Uani 1 1 d . . .
H6 H 0.8869 0.4899 0.2368 0.040 Uiso 1 1 calc R . .
C7 C 0.60121(18) 0.57515(10) 0.25305(19) 0.0231(5) Uani 1 1 d . . .
C8 C 0.52187(19) 0.61698(11) 0.2087(2) 0.0248(5) Uani 1 1 d . . .
H8 H 0.5287 0.6471 0.1631 0.030 Uiso 1 1 calc R . .
C9 C 0.4336(2) 0.61521(11) 0.2303(2) 0.0270(5) Uani 1 1 d . . .
H9 H 0.3798 0.6440 0.1994 0.032 Uiso 1 1 calc R . .
C10 C 0.4992(2) 0.53265(12) 0.3410(2) 0.0300(6) Uani 1 1 d . . .
H10 H 0.4911 0.5034 0.3874 0.036 Uiso 1 1 calc R . .
C11 C 0.5885(2) 0.53304(11) 0.3222(2) 0.0280(6) Uani 1 1 d . . .
H11 H 0.6423 0.5045 0.3565 0.034 Uiso 1 1 calc R . .
C12 C 0.3201(2) 0.56774(13) 0.3056(2) 0.0317(6) Uani 1 1 d . . .
H12A H 0.2918 0.6065 0.3087 0.038 Uiso 1 1 calc R . .
H12B H 0.3329 0.5470 0.3768 0.038 Uiso 1 1 calc R . .
C13 C 0.2403(2) 0.53512(12) 0.2033(2) 0.0284(6) Uani 1 1 d . . .
C14 C 0.18268(19) 0.56420(11) 0.1012(2) 0.0275(5) Uani 1 1 d . . .
H14 H 0.1849 0.6051 0.0994 0.033 Uiso 1 1 calc R . .
C15 C 0.12208(19) 0.53394(11) 0.0022(2) 0.0276(6) Uani 1 1 d . . .
H15 H 0.0829 0.5541 -0.0673 0.033 Uiso 1 1 calc R . .
C16 C 0.11807(19) 0.47425(12) 0.0036(2) 0.0290(6) Uani 1 1 d . . .
C17 C 0.1698(2) 0.44496(12) 0.1071(2) 0.0328(6) Uani 1 1 d . . .
H17 H 0.1636 0.4043 0.1096 0.039 Uiso 0.75 1 calc PR B 2
C19A C 0.2739(12) 0.4387(7) 0.3103(14) 0.070(4) Uani 0.25 1 d P C 2
H19D H 0.3235 0.4103 0.3046 0.105 Uiso 0.25 1 calc PR C 2
H19E H 0.2145 0.4186 0.3164 0.105 Uiso 0.25 1 calc PR C 2
H19F H 0.3120 0.4626 0.3782 0.105 Uiso 0.25 1 calc PR C 2
N3A N 0.5252(15) 0.4032(8) 0.4370(15) 0.062(4) Uani 0.25 1 d P D 2
C29A C 0.5410(15) 0.3574(16) 0.448(3) 0.041(6) Uani 0.25 1 d P D 2
C30A C 0.566(3) 0.3012(16) 0.467(3) 0.105(14) Uani 0.25 1 d P D 2
H30D H 0.5024 0.2792 0.4565 0.158 Uiso 0.25 1 calc PR D 2
H30E H 0.6221 0.2961 0.5457 0.158 Uiso 0.25 1 calc PR D 2
H30F H 0.5932 0.2874 0.4137 0.158 Uiso 0.25 1 calc PR D 2
C18 C 0.2308(2) 0.47562(12) 0.2069(2) 0.0334(6) Uani 1 1 d . C .
H18 H 0.2660 0.4558 0.2776 0.040 Uiso 0.75 1 calc PR E 1
N3 N 0.4667(4) 0.4069(3) 0.4299(5) 0.0490(12) Uani 0.75 1 d P F 1
C29 C 0.5004(5) 0.3608(6) 0.4392(9) 0.0409(19) Uani 0.75 1 d P F 1
C30 C 0.5449(9) 0.3014(5) 0.4546(7) 0.048(2) Uani 0.75 1 d P F 1
H30A H 0.5104 0.2772 0.4904 0.072 Uiso 0.75 1 calc PR F 1
H30B H 0.6224 0.3025 0.5035 0.072 Uiso 0.75 1 calc PR F 1
H30C H 0.5311 0.2852 0.3799 0.072 Uiso 0.75 1 calc PR F 1
C19 C 0.1558(8) 0.3833(4) 0.1217(9) 0.025(2) Uani 0.25 1 d P G 1
H19A H 0.2197 0.3685 0.1867 0.037 Uiso 0.25 1 calc PR G 1
H19B H 0.1455 0.3626 0.0522 0.037 Uiso 0.25 1 calc PR G 1
H19C H 0.0928 0.3778 0.1358 0.037 Uiso 0.25 1 calc PR G 1
C20 C 0.42803(19) 0.44039(11) 0.1112(2) 0.0254(5) Uani 1 1 d . . .
H20 H 0.3888 0.4252 0.1489 0.031 Uiso 1 1 calc R . .
C21 C 0.39653(18) 0.49113(10) 0.0542(2) 0.0222(5) Uani 1 1 d . . .
H21 H 0.3355 0.5107 0.0518 0.027 Uiso 1 1 calc R . .
C22 C 0.45472(18) 0.51485(10) -0.00169(19) 0.0200(5) Uani 1 1 d . . .
C23 C 0.42584(18) 0.56836(10) -0.0613(2) 0.0218(5) Uani 1 1 d . . .
C24 C 0.48243(19) 0.59037(11) -0.1159(2) 0.0253(5) Uani 1 1 d . . .
H24 H 0.4617 0.6258 -0.1563 0.030 Uiso 1 1 calc R . .
C25 C 0.3087(2) 0.64943(11) -0.1153(2) 0.0306(6) Uani 1 1 d . . .
H25B H 0.2850 0.6441 -0.1982 0.037 Uiso 1 1 calc R . .
H25A H 0.3709 0.6760 -0.0858 0.037 Uiso 1 1 calc R . .
C26 C 0.2190(2) 0.67440(12) -0.0951(2) 0.0303(6) Uani 1 1 d . . .
H26B H 0.1874 0.7077 -0.1465 0.036 Uiso 1 1 calc R . .
H26A H 0.1621 0.6451 -0.1123 0.036 Uiso 1 1 calc R . .
C27 C 0.1821(2) 0.72756(12) 0.0358(2) 0.0346(6) Uani 1 1 d . . .
H27B H 0.1151 0.7055 0.0156 0.042 Uiso 1 1 calc R . .
H27A H 0.1647 0.7615 -0.0152 0.042 Uiso 1 1 calc R . .
C28 C 0.2268(2) 0.74693(12) 0.1575(2) 0.0378(7) Uani 1 1 d . . .
H28B H 0.2979 0.7648 0.1794 0.045 Uiso 1 1 calc R . .
H28A H 0.1790 0.7767 0.1643 0.045 Uiso 1 1 calc R . .
N4 N 0.0165(2) 0.40602(14) 0.2668(2) 0.0601(8) Uani 1 1 d . . .
C31 C 0.0693(2) 0.40158(13) 0.3613(3) 0.0413(7) Uani 1 1 d . . .
C32 C 0.1363(3) 0.39740(17) 0.4828(3) 0.0581(9) Uani 1 1 d . . .
H32A H 0.2118 0.3954 0.4975 0.087 Uiso 1 1 calc R . .
H32B H 0.1174 0.3626 0.5124 0.087 Uiso 1 1 calc R . .
H32C H 0.1252 0.4313 0.5209 0.087 Uiso 1 1 calc R . .
N5 N 1.0128(2) 0.70968(14) 0.1933(3) 0.0618(8) Uani 1 1 d . . .
C33 C 0.9588(3) 0.73095(17) 0.2260(3) 0.0554(9) Uani 1 1 d . . .
C34 C 0.8884(4) 0.7577(2) 0.2680(4) 0.0866(14) Uani 1 1 d . . .
H34A H 0.8159 0.7611 0.2053 0.130 Uiso 1 1 calc R . .
H34B H 0.9156 0.7961 0.2979 0.130 Uiso 1 1 calc R . .
H34C H 0.8862 0.7340 0.3289 0.130 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 0.0033 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'
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'
F F 0.0171 0.0103 '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
_geom_angle_publ_flag
F6 P1 F3 89.57(18) . . ?
F6 P1 F4 92.06(15) . . ?
F3 P1 F4 178.36(16) . . ?
F6 P1 F1 90.07(15) . . ?
F3 P1 F1 89.46(14) . . ?
F4 P1 F1 90.78(13) . . ?
F6 P1 F2 90.64(16) . . ?
F3 P1 F2 89.64(14) . . ?
F4 P1 F2 90.09(14) . . ?
F1 P1 F2 178.85(16) . . ?
F6 P1 F5 179.86(18) . . ?
F3 P1 F5 90.54(16) . . ?
F4 P1 F5 87.84(14) . . ?
F1 P1 F5 89.84(12) . . ?
F2 P1 F5 89.45(15) . . ?
F12 P2 F16 130.2(4) . . ?
F12 P2 F7 98.4(4) . . ?
F16 P2 F7 62.1(3) . . ?
F12 P2 F14 128.6(4) . . ?
F16 P2 F14 94.9(5) . . ?
F7 P2 F14 80.3(4) . . ?
F12 P2 F18 105.4(4) . . ?
F16 P2 F18 96.3(3) . . ?
F7 P2 F18 155.1(4) . . ?
F14 P2 F18 90.2(4) . . ?
F12 P2 F10 94.0(3) . . ?
F16 P2 F10 129.2(4) . . ?
F7 P2 F10 91.7(2) . . ?
F18 P2 F10 93.7(3) . . ?
F16 P2 F13 92.4(5) . . ?
F7 P2 F13 101.7(4) . . ?
F14 P2 F13 172.5(5) . . ?
F18 P2 F13 90.7(4) . . ?
F10 P2 F13 137.1(4) . . ?
F12 P2 F17 71.5(3) . . ?
F16 P2 F17 87.6(3) . . ?
F14 P2 F17 90.1(3) . . ?
F18 P2 F17 176.1(3) . . ?
F10 P2 F17 84.3(2) . . ?
F13 P2 F17 88.5(3) . . ?
F12 P2 F8 91.7(6) . . ?
F16 P2 F8 108.9(6) . . ?
F7 P2 F8 169.5(5) . . ?
F14 P2 F8 95.8(5) . . ?
F10 P2 F8 90.6(4) . . ?
F13 P2 F8 83.4(5) . . ?
F17 P2 F8 161.9(6) . . ?
F12 P2 F9 89.0(2) . . ?
F7 P2 F9 88.8(2) . . ?
F14 P2 F9 141.8(4) . . ?
F18 P2 F9 84.7(3) . . ?
F10 P2 F9 176.9(2) . . ?
F17 P2 F9 97.5(2) . . ?
F8 P2 F9 88.4(4) . . ?
F16 P2 F15 175.9(4) . . ?
F7 P2 F15 116.2(4) . . ?
F14 P2 F15 88.5(5) . . ?
F18 P2 F15 86.1(3) . . ?
F10 P2 F15 53.7(3) . . ?
F13 P2 F15 84.2(5) . . ?
F17 P2 F15 90.0(3) . . ?
F8 P2 F15 73.2(5) . . ?
F9 P2 F15 128.6(3) . . ?
F12 P2 F11 176.4(3) . . ?
F16 P2 F11 46.9(3) . . ?
F7 P2 F11 82.0(4) . . ?
F14 P2 F11 55.0(4) . . ?
F18 P2 F11 73.8(3) . . ?
F10 P2 F11 89.6(2) . . ?
F13 P2 F11 132.2(4) . . ?
F17 P2 F11 109.5(3) . . ?
F8 P2 F11 87.8(6) . . ?
F9 P2 F11 87.4(2) . . ?
F15 P2 F11 137.2(3) . . ?
C23 O1 C25 116.19(18) . . ?
C26 O2 C27 110.79(19) . . ?
C28 O3 H3A 109.5 . . ?
C6 N1 C2 120.3(2) . . ?
C6 N1 C1 119.4(2) . . ?
C2 N1 C1 120.0(2) . . ?
C10 N2 C9 120.6(2) . . ?
C10 N2 C12 119.9(2) . . ?
C9 N2 C12 119.3(2) . . ?
N1 C1 C16 108.5(2) . 3_665 ?
N1 C1 H1A 110.0 . . ?
C16 C1 H1A 110.0 3_665 . ?
N1 C1 H1B 110.0 . . ?
C16 C1 H1B 110.0 3_665 . ?
H1A C1 H1B 108.4 . . ?
N1 C2 C3 121.0(2) . . ?
N1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
C2 C3 C4 119.9(2) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 117.2(2) . . ?
C5 C4 C7 121.5(2) . . ?
C3 C4 C7 121.3(2) . . ?
C6 C5 C4 120.7(2) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
N1 C6 C5 120.8(2) . . ?
N1 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C8 C7 C11 117.1(2) . . ?
C8 C7 C4 121.9(2) . . ?
C11 C7 C4 120.8(2) . . ?
C9 C8 C7 120.6(2) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
N2 C9 C8 120.3(2) . . ?
N2 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
N2 C10 C11 120.9(2) . . ?
N2 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C7 120.4(2) . . ?
C10 C11 H11 119.8 . . ?
C7 C11 H11 119.8 . . ?
N2 C12 C13 108.28(19) . . ?
N2 C12 H12A 110.0 . . ?
C13 C12 H12A 110.0 . . ?
N2 C12 H12B 110.0 . . ?
C13 C12 H12B 110.0 . . ?
H12A C12 H12B 108.4 . . ?
C14 C13 C18 119.5(2) . . ?
C14 C13 C12 119.4(2) . . ?
C18 C13 C12 120.8(2) . . ?
C15 C14 C13 120.3(2) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 120.5(2) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C17 119.6(2) . . ?
C15 C16 C1 119.0(2) . 3_665 ?
C17 C16 C1 121.3(2) . 3_665 ?
C18 C17 C16 119.7(3) . . ?
C18 C17 C19 115.9(5) . . ?
C16 C17 C19 124.0(5) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C18 C19A H19D 109.5 . . ?
C18 C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C18 C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
N3A C29A C30A 176(3) . . ?
C29A C30A H30D 109.5 . . ?
C29A C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
C29A C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C13 C18 C17 120.2(3) . . ?
C13 C18 C19A 126.8(7) . . ?
C17 C18 C19A 112.8(7) . . ?
C13 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
N3 C29 C30 178.4(10) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C24 121.8(2) . 3_665 ?
C21 C20 H20 119.1 . . ?
C24 C20 H20 119.1 3_665 . ?
C20 C21 C22 120.0(2) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C22 C22 C21 119.7(3) 3_665 . ?
C22 C22 C23 118.2(3) 3_665 . ?
C21 C22 C23 122.2(2) . . ?
O1 C23 C24 124.1(2) . . ?
O1 C23 C22 114.5(2) . . ?
C24 C23 C22 121.4(2) . . ?
C23 C24 C20 119.0(2) . 3_665 ?
C23 C24 H24 120.5 . . ?
C20 C24 H24 120.5 3_665 . ?
O1 C25 C26 109.0(2) . . ?
O1 C25 H25B 109.9 . . ?
C26 C25 H25B 109.9 . . ?
O1 C25 H25A 109.9 . . ?
C26 C25 H25A 109.9 . . ?
H25B C25 H25A 108.3 . . ?
O2 C26 C25 109.8(2) . . ?
O2 C26 H26B 109.7 . . ?
C25 C26 H26B 109.7 . . ?
O2 C26 H26A 109.7 . . ?
C25 C26 H26A 109.7 . . ?
H26B C26 H26A 108.2 . . ?
O2 C27 C28 109.6(2) . . ?
O2 C27 H27B 109.7 . . ?
C28 C27 H27B 109.7 . . ?
O2 C27 H27A 109.7 . . ?
C28 C27 H27A 109.7 . . ?
H27B C27 H27A 108.2 . . ?
O3 C28 C27 113.1(2) . . ?
O3 C28 H28B 109.0 . . ?
C27 C28 H28B 109.0 . . ?
O3 C28 H28A 109.0 . . ?
C27 C28 H28A 109.0 . . ?
H28B C28 H28A 107.8 . . ?
N4 C31 C32 178.6(4) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N5 C33 C34 179.3(4) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
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 F6 1.572(2) . ?
P1 F3 1.575(2) . ?
P1 F4 1.580(2) . ?
P1 F1 1.580(2) . ?
P1 F2 1.586(2) . ?
P1 F5 1.588(2) . ?
P2 F12 1.477(4) . ?
P2 F16 1.488(5) . ?
P2 F7 1.537(5) . ?
P2 F14 1.551(6) . ?
P2 F18 1.556(6) . ?
P2 F10 1.558(3) . ?
P2 F13 1.587(5) . ?
P2 F17 1.599(5) . ?
P2 F8 1.605(12) . ?
P2 F9 1.609(3) . ?
P2 F15 1.639(5) . ?
P2 F11 1.642(4) . ?
O1 C23 1.371(3) . ?
O1 C25 1.435(3) . ?
O2 C26 1.422(3) . ?
O2 C27 1.423(3) . ?
O3 C28 1.426(3) . ?
O3 H3A 0.8400 . ?
N1 C6 1.341(3) . ?
N1 C2 1.344(3) . ?
N1 C1 1.500(3) . ?
N2 C10 1.339(3) . ?
N2 C9 1.345(3) . ?
N2 C12 1.502(3) . ?
C1 C16 1.516(4) 3_665 ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.378(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.396(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(3) . ?
C4 C7 1.488(3) . ?
C5 C6 1.368(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.389(3) . ?
C7 C11 1.394(3) . ?
C8 C9 1.375(3) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.368(4) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.509(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.389(4) . ?
C13 C18 1.391(4) . ?
C14 C15 1.382(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.395(4) . ?
C16 C1 1.516(4) 3_665 ?
C17 C18 1.395(4) . ?
C17 C19 1.468(9) . ?
C17 H17 0.9500 . ?
C19A C18 1.484(16) . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
N3A C29A 1.08(4) . ?
C29A C30A 1.35(6) . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C18 H18 0.9500 . ?
N3 C29 1.152(14) . ?
C29 C30 1.489(16) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.359(3) . ?
C20 C24 1.412(3) 3_665 ?
C20 H20 0.9500 . ?
C21 C22 1.418(3) . ?
C21 H21 0.9500 . ?
C22 C22 1.418(4) 3_665 ?
C22 C23 1.426(3) . ?
C23 C24 1.373(3) . ?
C24 C20 1.412(3) 3_665 ?
C24 H24 0.9500 . ?
C25 C26 1.500(4) . ?
C25 H25B 0.9900 . ?
C25 H25A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 H26A 0.9900 . ?
C27 C28 1.497(4) . ?
C27 H27B 0.9900 . ?
C27 H27A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 H28A 0.9900 . ?
N4 C31 1.127(4) . ?
C31 C32 1.443(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
N5 C33 1.128(5) . ?
C33 C34 1.455(6) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 N1 C1 C16 84.1(3) . . . 3_665 ?
C2 N1 C1 C16 -90.2(3) . . . 3_665 ?
C6 N1 C2 C3 -0.1(4) . . . . ?
C1 N1 C2 C3 174.1(2) . . . . ?
N1 C2 C3 C4 -1.8(4) . . . . ?
C2 C3 C4 C5 2.3(4) . . . . ?
C2 C3 C4 C7 -175.0(2) . . . . ?
C3 C4 C5 C6 -1.0(4) . . . . ?
C7 C4 C5 C6 176.3(2) . . . . ?
C2 N1 C6 C5 1.4(4) . . . . ?
C1 N1 C6 C5 -172.9(2) . . . . ?
C4 C5 C6 N1 -0.8(4) . . . . ?
C5 C4 C7 C8 -167.8(2) . . . . ?
C3 C4 C7 C8 9.3(3) . . . . ?
C5 C4 C7 C11 8.6(3) . . . . ?
C3 C4 C7 C11 -174.2(2) . . . . ?
C11 C7 C8 C9 -1.9(3) . . . . ?
C4 C7 C8 C9 174.7(2) . . . . ?
C10 N2 C9 C8 1.4(4) . . . . ?
C12 N2 C9 C8 -172.7(2) . . . . ?
C7 C8 C9 N2 0.1(4) . . . . ?
C9 N2 C10 C11 -1.0(4) . . . . ?
C12 N2 C10 C11 173.0(2) . . . . ?
N2 C10 C11 C7 -0.9(4) . . . . ?
C8 C7 C11 C10 2.3(4) . . . . ?
C4 C7 C11 C10 -174.4(2) . . . . ?
C10 N2 C12 C13 -91.1(3) . . . . ?
C9 N2 C12 C13 83.0(3) . . . . ?
N2 C12 C13 C14 -82.1(3) . . . . ?
N2 C12 C13 C18 92.2(3) . . . . ?
C18 C13 C14 C15 -4.4(4) . . . . ?
C12 C13 C14 C15 169.9(2) . . . . ?
C13 C14 C15 C16 0.0(4) . . . . ?
C14 C15 C16 C17 4.3(4) . . . . ?
C14 C15 C16 C1 -171.1(2) . . . 3_665 ?
C15 C16 C17 C18 -4.2(4) . . . . ?
C1 C16 C17 C18 171.1(2) 3_665 . . . ?
C15 C16 C17 C19 169.1(5) . . . . ?
C1 C16 C17 C19 -15.6(6) 3_665 . . . ?
C14 C13 C18 C17 4.5(4) . . . . ?
C12 C13 C18 C17 -169.7(2) . . . . ?
C14 C13 C18 C19A -171.0(8) . . . . ?
C12 C13 C18 C19A 14.8(9) . . . . ?
C16 C17 C18 C13 -0.2(4) . . . . ?
C19 C17 C18 C13 -174.0(5) . . . . ?
C16 C17 C18 C19A 175.9(7) . . . . ?
C19 C17 C18 C19A 2.1(8) . . . . ?
C24 C20 C21 C22 -0.6(4) 3_665 . . . ?
C20 C21 C22 C22 0.4(4) . . . 3_665 ?
C20 C21 C22 C23 -179.1(2) . . . . ?
C25 O1 C23 C24 -0.4(3) . . . . ?
C25 O1 C23 C22 179.0(2) . . . . ?
C22 C22 C23 O1 -178.3(2) 3_665 . . . ?
C21 C22 C23 O1 1.2(3) . . . . ?
C22 C22 C23 C24 1.2(4) 3_665 . . . ?
C21 C22 C23 C24 -179.3(2) . . . . ?
O1 C23 C24 C20 178.5(2) . . . 3_665 ?
C22 C23 C24 C20 -1.0(4) . . . 3_665 ?
C23 O1 C25 C26 -175.5(2) . . . . ?
C27 O2 C26 C25 166.9(2) . . . . ?
O1 C25 C26 O2 70.8(3) . . . . ?
C26 O2 C27 C28 -178.7(2) . . . . ?
O2 C27 C28 O3 -68.7(3) . . . . ?
