#------------------------------------------------------------------------------
#$Date: 2016-03-22 13:50:58 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178980 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/03/4120376.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_4120376
loop_
_publ_author_name
'Michal Juríček'
'Jonathan C. Barnes'
'Edward J. Dale'
'Wei-Guang Liu'
'Nathan L. Strutt'
'Carson J. Bruns'
'Nicolaas A. Vermeulen'
'Kala C. Ghooray'
'Amy A. Sarjeant'
'Charlotte L. Stern'
'Youssry Y. Botros'
'William A. Goddard'
'J. Fraser Stoddart'
_publ_section_title
;
 Ex2Box: Interdependent Modes of Binding in a Two-Nanometer-Long Synthetic
 Receptor
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12736
_journal_page_last               12746
_journal_paper_doi               10.1021/ja4052763
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C60 H48 N4, C10 H6 N2 O4, 4(F6 P)'
_chemical_formula_sum            'C70 H54 F24 N6 O4 P4'
_chemical_formula_weight         1623.07
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_H-M_alt        'C m c a'
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2013-02-01
_audit_creation_method
;
  Olex2 1.2
  (compiled Dec  5 2012 16:17:34, GUI svn.r4385)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9134(6)
_cell_length_b                   38.0668(17)
_cell_length_c                   12.1063(5)
_cell_measurement_reflns_used    1831
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      58.99
_cell_measurement_theta_min      6.98
_cell_volume                     6872.8(5)
_computing_cell_refinement       'SAINT V7.23A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2.1-4 (Bruker, 2007)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Beta test 
;
_computing_structure_solution
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Quazar optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 0.931
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13018
_diffrn_reflns_point_group_measured_fraction_full 0.931
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         64.756
_diffrn_reflns_theta_min         4.328
_diffrn_source                   microsource
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.098
_exptl_absorpt_correction_T_max  0.7525
_exptl_absorpt_correction_T_min  0.6372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0561 before and 0.0442 after correction.
The Ratio of minimum to maximum transmission is 0.8468.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_description       plate
_exptl_crystal_F_000             3296
_exptl_crystal_size_max          0.185
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.011
_refine_diff_density_max         0.222
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         3017
_refine_ls_number_restraints     235
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0529P)²+6.5525P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1151
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2058
_reflns_number_total             3017
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja4052763_si_009.cif
_cod_data_source_block           n2413
_cod_database_code               4120376
#BEGIN Tags that were not found in dictionaries:
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  H23 of C23, H24 of C24, H25 of C25, H28 of C28, H29 of C29, H30 of C30, H1
  of C1, H2 of C2, H10 of C10, H5 of C5, {H15A,H15B} of C15, H17 of C17, H13 of
  C13, H14 of C14, H9 of C9, H6 of C6, {H20A,H20B} of C20, H18 of C18
2. Restrained distances
 C28-C27 - C29-C28 - C30-C29 - C30-C21 - C22-C21 - C27-C22 - C23-C22 - C24-C23
 - C25-C24 - C26-C25
 with sigma of 0.01
 N4-C26 - N3-C21
 with sigma of 0.01
 O4-N4 - O3-N4 - O1-N3 - O2-N3
 with sigma of 0.01
 C21-C28 - C29-C22 - C27-C30 - C23-C26 - C25-C22 - C27-C24
 with sigma of 0.01
 O4-O3 - O1-O2
 with sigma of 0.01
3. Rigid bond restraints
 C28, C22, C21, C23, C27, C30, N3, C24, C26, C29, O1, O2, C25, N4, O4, O3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C28 - C22 - C21 - C23 - C27 - C30 - N3 - C24 - C26 - C29 - O1 - O2 - C25 - N4 
- O4 - O3: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O1) - Ueq, Uanis(O2) - Ueq, Uanis(O3) - Ueq, Uanis(O4) - Ueq: with sigma 
of 0.01 and sigma for terminal atoms of 0.02
5. others
 Fixed Sof: H15A(0.5) H15B(0.5) H20A(0.5) H20B(0.5) O1(0.25) O2(0.25) O3(0.25)
 O4(0.25) N3(0.25) N4(0.25) C21(0.25) C22(0.25) C23(0.25) H23(0.25) C24(0.25)
 H24(0.25) C25(0.25) H25(0.25) C26(0.25) C27(0.25) C28(0.25) H28(0.25)
 C29(0.25) H29(0.25) C30(0.25) H30(0.25)
6.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C20(H20A,H20B)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C9(H9), C10(H10), C13(H13), C14(H14),
 C17(H17), C18(H18), C23(H23), C24(H24), C25(H25), C28(H28), C29(H29), C30(H30)
;
_shelx_estimated_absorpt_t_max   0.977
_shelx_estimated_absorpt_t_min   0.698
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2012-9
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'x+1/2, -y, z-1/2'
'-x+1/2, y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.5000 0.62594(7) -0.0518(2) 0.0276(7) Uani 1 2 d S T P . .
N2 N 0.5000 0.27790(7) 0.6295(2) 0.0286(7) Uani 1 2 d S T P . .
C1 C 0.42280(19) 0.61093(7) -0.0242(3) 0.0463(8) Uani 1 1 d . . . . .
H1 H 0.3679 0.6220 -0.0436 0.056 Uiso 1 1 calc R U . . .
C2 C 0.4214(2) 0.57959(8) 0.0321(3) 0.0499(8) Uani 1 1 d . . . . .
H2 H 0.3655 0.5691 0.0506 0.060 Uiso 1 1 calc R U . . .
C3 C 0.5000 0.56313(9) 0.0622(3) 0.0309(9) Uani 1 2 d S T P . .
C4 C 0.5000 0.52911(9) 0.1218(3) 0.0341(9) Uani 1 2 d S T P . .
C5 C 0.4220(2) 0.51268(8) 0.1504(3) 0.0671(11) Uani 1 1 d . . . . .
H5 H 0.3663 0.5234 0.1326 0.080 Uiso 1 1 calc R U . . .
C6 C 0.4222(2) 0.48063(8) 0.2048(3) 0.0672(11) Uani 1 1 d . . . . .
H6 H 0.3665 0.4700 0.2230 0.081 Uiso 1 1 calc R U . . .
C7 C 0.5000 0.46384(9) 0.2332(3) 0.0338(9) Uani 1 2 d S T P . .
C8 C 0.5000 0.42972(9) 0.2929(3) 0.0332(9) Uani 1 2 d S T P . .
C9 C 0.4213(2) 0.41316(7) 0.3233(3) 0.0491(8) Uani 1 1 d . . . . .
H9 H 0.3657 0.4230 0.3010 0.059 Uiso 1 1 calc R U . . .
C10 C 0.42108(19) 0.38268(7) 0.3852(3) 0.0475(8) Uani 1 1 d . . . . .
H10 H 0.3656 0.3722 0.4051 0.057 Uiso 1 1 calc R U . . .
C11 C 0.5000 0.36722(9) 0.4184(3) 0.0299(8) Uani 1 2 d S T P . .
C12 C 0.5000 0.33542(9) 0.4895(3) 0.0275(8) Uani 1 2 d S T P . .
C13 C 0.5788(2) 0.32002(8) 0.5259(2) 0.0466(8) Uani 1 1 d . . . . .
H13 H 0.6348 0.3293 0.5025 0.056 Uiso 1 1 calc R U . . .
C14 C 0.5771(2) 0.29163(8) 0.5950(3) 0.0484(8) Uani 1 1 d . . . . .
H14 H 0.6320 0.2815 0.6188 0.058 Uiso 1 1 calc R U . . .
C15 C 0.5000 0.25025(9) 0.7166(3) 0.0331(9) Uani 1 2 d S T P . .
H15A H 0.5539 0.2352 0.7093 0.040 Uiso 0.5 1 calc R U P . .
H15B H 0.4461 0.2352 0.7093 0.040 Uiso 0.5 1 calc R U P . .
C16 C 0.5000 0.26853(9) 0.8274(3) 0.0288(8) Uani 1 2 d S T P . .
C17 C 0.57988(19) 0.27846(7) 0.8755(2) 0.0371(7) Uani 1 1 d . . . . .
H17 H 0.6351 0.2706 0.8449 0.045 Uiso 1 1 calc R U . . .
C18 C 0.57998(19) 0.29989(7) 0.9685(2) 0.0368(7) Uani 1 1 d . . . . .
H18 H 0.6352 0.3066 1.0013 0.044 Uiso 1 1 calc R U . . .
C19 C 0.5000 0.31138(9) 1.0135(3) 0.0256(8) Uani 1 2 d S T P . .
C20 C 0.5000 0.33843(8) 1.1044(3) 0.0295(8) Uani 1 2 d S T P . .
H20A H 0.4461 0.3356 1.1513 0.035 Uiso 0.5 1 calc R U P . .
H20B H 0.5539 0.3356 1.1513 0.035 Uiso 0.5 1 calc R U P . .
O1 O 0.261(2) 0.4813(6) 0.466(2) 0.056(6) Uani 0.25 1 d D U P A -1
O2 O 0.2484(17) 0.5322(5) 0.558(2) 0.051(4) Uani 0.25 1 d D U P A -1
O3 O 0.7464(19) 0.4584(5) 0.463(2) 0.080(6) Uani 0.25 1 d D U P A -1
O4 O 0.734(2) 0.5152(7) 0.509(3) 0.064(6) Uani 0.25 1 d D U P A -1
N3 N 0.2914(12) 0.5084(6) 0.511(3) 0.044(4) Uani 0.25 1 d D U P A -1
N4 N 0.7049(13) 0.4843(6) 0.501(3) 0.052(4) Uani 0.25 1 d D U P A -1
C21 C 0.3847(12) 0.5196(8) 0.490(3) 0.038(3) Uani 0.25 1 d D U P A -1
C22 C 0.456(2) 0.4960(10) 0.507(5) 0.034(3) Uani 0.25 1 d D U P A -1
C23 C 0.4264(11) 0.4654(7) 0.562(2) 0.043(4) Uani 0.25 1 d D U P A -1
H23 H 0.3651 0.4602 0.5765 0.051 Uiso 0.25 1 calc R U P A -1
C24 C 0.4973(12) 0.4434(8) 0.595(3) 0.047(4) Uani 0.25 1 d D U P A -1
H24 H 0.4811 0.4220 0.6297 0.056 Uiso 0.25 1 calc R U P A -1
C25 C 0.5895(14) 0.4494(9) 0.581(3) 0.045(4) Uani 0.25 1 d D U P A -1
H25 H 0.6347 0.4339 0.6069 0.054 Uiso 0.25 1 calc R U P A -1
C26 C 0.6079(13) 0.4808(9) 0.524(3) 0.040(3) Uani 0.25 1 d D U P A -1
C27 C 0.545(2) 0.5051(7) 0.480(3) 0.031(3) Uani 0.25 1 d D U P A -1
C28 C 0.5586(9) 0.5367(6) 0.4200(19) 0.025(3) Uani 0.25 1 d D U P A -1
H28 H 0.6176 0.5426 0.3968 0.030 Uiso 0.25 1 calc R U P A -1
C29 C 0.4876(11) 0.5595(7) 0.394(3) 0.033(4) Uani 0.25 1 d D U P A -1
H29 H 0.4970 0.5797 0.3489 0.040 Uiso 0.25 1 calc R U P A -1
C30 C 0.4024(11) 0.5515(8) 0.436(2) 0.036(3) Uani 0.25 1 d D U P A -1
H30 H 0.3554 0.5682 0.4283 0.043 Uiso 0.25 1 calc R U P A -1
P1 P 0.2500 0.30595(2) 0.2500 0.0318(2) Uani 1 2 d S T P . .
F1 F 0.27184(10) 0.33579(4) 0.16033(13) 0.0404(4) Uani 1 1 d . . . . .
F2 F 0.35261(10) 0.30610(4) 0.28786(12) 0.0398(4) Uani 1 1 d . . . . .
F3 F 0.22799(11) 0.27619(4) 0.33918(14) 0.0464(4) Uani 1 1 d . . . . .
P2 P 0.2500 0.37463(3) 0.7500 0.0550(3) Uani 1 2 d S T P . .
F4 F 0.2500 0.41661(8) 0.7500 0.0839(9) Uani 1 2 d S T P . .
F5 F 0.2500 0.33274(8) 0.7500 0.0844(10) Uani 1 2 d S T P . .
F6 F 0.35649(13) 0.37464(6) 0.75032(17) 0.0719(6) Uani 1 1 d . . . . .
F7 F 0.25084(14) 0.37474(6) 0.61784(16) 0.0763(6) 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
C1 N1 C1 120.2(3) . 12_655
C1 N1 C20 119.75(16) . 9_666
C1 N1 C20 119.75(16) 12_655 9_666
C14 N2 C14 119.6(3) 12_655 .
C14 N2 C15 119.98(16) 12_655 .
C14 N2 C15 119.98(16) . .
N1 C1 H1 119.6 . .
N1 C1 C2 120.8(3) . .
C2 C1 H1 119.6 . .
C1 C2 H2 119.6 . .
C1 C2 C3 120.8(3) . .
C3 C2 H2 119.6 . .
C2 C3 C2 116.6(4) . 12_655
C2 C3 C4 121.71(18) . .
C2 C3 C4 121.71(18) 12_655 .
C5 C4 C3 121.56(19) . .
C5 C4 C3 121.56(19) 12_655 .
C5 C4 C5 116.9(4) . 12_655
C4 C5 H5 119.3 . .
C4 C5 C6 121.4(3) . .
C6 C5 H5 119.3 . .
C5 C6 H6 118.9 . .
C7 C6 C5 122.2(3) . .
C7 C6 H6 118.9 . .
C6 C7 C6 115.9(4) 12_655 .
C6 C7 C8 122.02(19) 12_655 .
C6 C7 C8 122.02(19) . .
C9 C8 C7 121.85(18) 12_655 .
C9 C8 C7 121.85(18) . .
C9 C8 C9 116.3(4) 12_655 .
C8 C9 H9 119.0 . .
C10 C9 C8 121.9(3) . .
C10 C9 H9 119.0 . .
C9 C10 H10 119.5 . .
C11 C10 C9 121.1(3) . .
C11 C10 H10 119.5 . .
C10 C11 C10 117.6(4) 12_655 .
C10 C11 C12 121.20(18) 12_655 .
C10 C11 C12 121.20(18) . .
C13 C12 C11 121.95(17) . .
C13 C12 C11 121.94(17) 12_655 .
C13 C12 C13 116.1(3) . 12_655
C12 C13 H13 119.5 . .
C14 C13 C12 120.9(3) . .
C14 C13 H13 119.5 . .
N2 C14 C13 121.2(3) . .
N2 C14 H14 119.4 . .
C13 C14 H14 119.4 . .
N2 C15 H15A 110.2 . .
N2 C15 H15B 110.2 . .
N2 C15 C16 107.6(3) . .
H15A C15 H15B 108.5 . .
C16 C15 H15A 110.2 . .
C16 C15 H15B 110.2 . .
C17 C16 C15 120.07(17) . .
C17 C16 C15 120.07(17) 12_655 .
C17 C16 C17 119.5(3) 12_655 .
C16 C17 H17 119.9 . .
C16 C17 C18 120.2(3) . .
C18 C17 H17 119.9 . .
C17 C18 H18 119.9 . .
C19 C18 C17 120.2(3) . .
C19 C18 H18 119.9 . .
C18 C19 C18 119.3(3) . 12_655
C18 C19 C20 120.26(16) . .
C18 C19 C20 120.26(16) 12_655 .
N1 C20 C19 108.0(3) 9_666 .
N1 C20 H20A 110.1 9_666 .
N1 C20 H20B 110.1 9_666 .
C19 C20 H20A 110.1 . .
C19 C20 H20B 110.1 . .
H20A C20 H20B 108.4 . .
O1 N3 C21 120(2) . .
O2 N3 O1 127.6(14) . .
O2 N3 C21 111(2) . .
O3 N4 O4 126.8(14) . .
O3 N4 C26 119(2) . .
O4 N4 C26 114(2) . .
C22 C21 N3 120(3) . .
C30 C21 N3 120.5(18) . .
C30 C21 C22 118.6(16) . .
C21 C22 C23 111(3) . .
C21 C22 C27 121.3(16) . .
C27 C22 C23 127.3(15) . .
C22 C23 H23 123.6 . .
C24 C23 C22 112.8(16) . .
C24 C23 H23 123.6 . .
C23 C24 H24 116.3 . .
C23 C24 C25 127.4(16) . .
C25 C24 H24 116.3 . .
C24 C25 H25 123.6 . .
C24 C25 C26 112.9(16) . .
C26 C25 H25 123.6 . .
C25 C26 N4 111.0(16) . .
C25 C26 C27 127.4(17) . .
C27 C26 N4 121(2) . .
C22 C27 C26 112.1(16) . .
C22 C27 C28 117.6(14) . .
C28 C27 C26 130(3) . .
C27 C28 H28 119.0 . .
C29 C28 C27 122.0(15) . .
C29 C28 H28 119.0 . .
C28 C29 H29 121.2 . .
C30 C29 C28 117.6(15) . .
C30 C29 H29 121.2 . .
C21 C30 C29 121.9(16) . .
C21 C30 H30 119.1 . .
C29 C30 H30 119.1 . .
F1 P1 F1 89.88(12) . 7_545
F2 P1 F1 89.83(8) 7_545 7_545
F2 P1 F1 89.87(8) . 7_545
F2 P1 F1 89.84(8) . .
F2 P1 F1 89.87(8) 7_545 .
F2 P1 F2 179.59(13) 7_545 .
F2 P1 F3 90.31(8) . .
F2 P1 F3 89.98(8) 7_545 .
F2 P1 F3 89.98(8) . 7_545
F2 P1 F3 90.31(8) 7_545 7_545
F3 P1 F1 179.84(10) . .
F3 P1 F1 90.17(8) 7_545 .
F3 P1 F1 179.84(10) 7_545 7_545
F3 P1 F1 90.18(8) . 7_545
F3 P1 F3 89.77(13) 7_545 .
F4 P2 F7 89.84(10) . .
F4 P2 F7 89.84(10) . 7_546
F5 P2 F4 180.0 . .
F5 P2 F7 90.16(10) . 7_546
F5 P2 F7 90.16(10) . .
F6 P2 F4 89.98(9) 7_546 .
F6 P2 F4 89.98(9) . .
F6 P2 F5 90.02(9) 7_546 .
F6 P2 F5 90.02(9) . .
F6 P2 F6 179.96(19) . 7_546
F6 P2 F7 89.69(10) . .
F6 P2 F7 90.31(10) . 7_546
F6 P2 F7 90.31(10) 7_546 .
F6 P2 F7 89.69(10) 7_546 7_546
F7 P2 F7 179.7(2) 7_546 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C1 1.328(3) .
N1 C1 1.328(3) 12_655
N1 C20 1.498(4) 9_666
N2 C14 1.330(3) 12_655
N2 C14 1.330(3) .
N2 C15 1.490(4) .
C1 H1 0.9500 .
C1 C2 1.374(4) .
C2 H2 0.9500 .
C2 C3 1.378(3) .
C3 C2 1.378(3) 12_655
C3 C4 1.482(5) .
C4 C5 1.366(4) 12_655
C4 C5 1.366(4) .
C5 H5 0.9500 .
C5 C6 1.387(4) .
C6 H6 0.9500 .
C6 C7 1.369(4) .
C7 C6 1.369(4) 12_655
C7 C8 1.486(5) .
C8 C9 1.382(3) 12_655
C8 C9 1.382(3) .
C9 H9 0.9500 .
C9 C10 1.381(4) .
C10 H10 0.9500 .
C10 C11 1.376(3) .
C11 C10 1.376(3) 12_655
C11 C12 1.485(5) .
C12 C13 1.385(3) .
C12 C13 1.385(3) 12_655
C13 H13 0.9500 .
C13 C14 1.367(4) .
C14 H14 0.9500 .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C15 C16 1.511(5) .
C16 C17 1.379(3) 12_655
C16 C17 1.379(3) .
C17 H17 0.9500 .
C17 C18 1.391(4) .
C18 H18 0.9500 .
C18 C19 1.382(3) .
C19 C18 1.382(3) 12_655
C19 C20 1.507(5) .
C20 N1 1.499(4) 9_666
C20 H20A 0.9900 .
C20 H20B 0.9900 .
O1 N3 1.252(10) .
O2 N3 1.247(10) .
O3 N4 1.251(11) .
O4 N4 1.256(10) .
N3 C21 1.478(14) .
N4 C26 1.480(14) .
C21 C22 1.406(8) .
C21 C30 1.404(7) .
C22 C23 1.417(8) .
C22 C27 1.409(7) .
C23 H23 0.9500 .
C23 C24 1.404(8) .
C24 H24 0.9500 .
C24 C25 1.404(8) .
C25 H25 0.9500 .
C25 C26 1.407(8) .
C26 C27 1.421(16) .
C27 C28 1.419(7) .
C28 H28 0.9500 .
C28 C29 1.407(7) .
C29 H29 0.9500 .
C29 C30 1.405(8) .
C30 H30 0.9500 .
P1 F1 1.6045(16) .
P1 F1 1.6045(16) 7_545
P1 F2 1.5975(15) .
P1 F2 1.5974(15) 7_545
P1 F3 1.5992(16) .
P1 F3 1.5991(16) 7_545
P2 F4 1.598(3) .
P2 F5 1.595(3) .
P2 F6 1.5881(19) 7_546
P2 F6 1.5881(19) .
P2 F7 1.600(2) 7_546
P2 F7 1.600(2) .
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 0.6(5) . .
N2 C15 C16 C17 -86.8(3) . .
N2 C15 C16 C17 86.8(3) . 12_655
C1 N1 C1 C2 -0.7(6) 12_655 .
C1 C2 C3 C2 -0.5(6) . 12_655
C1 C2 C3 C4 -179.3(3) . .
C2 C3 C4 C5 -179.3(4) 12_655 .
C2 C3 C4 C5 -0.6(5) . .
C2 C3 C4 C5 0.6(5) 12_655 12_655
C2 C3 C4 C5 179.3(4) . 12_655
C3 C4 C5 C6 179.1(3) . .
C4 C5 C6 C7 0.3(6) . .
C5 C4 C5 C6 -0.7(7) 12_655 .
C5 C6 C7 C6 0.1(7) . 12_655
C5 C6 C7 C8 179.2(4) . .
C6 C7 C8 C9 -178.8(4) . 12_655
C6 C7 C8 C9 0.2(6) 12_655 12_655
C6 C7 C8 C9 -0.2(6) . .
C6 C7 C8 C9 178.8(4) 12_655 .
C7 C8 C9 C10 -175.6(3) . .
C8 C9 C10 C11 -0.6(5) . .
C9 C8 C9 C10 3.0(6) 12_655 .
C9 C10 C11 C10 -1.8(6) . 12_655
C9 C10 C11 C12 177.0(3) . .
C10 C11 C12 C13 0.4(5) 12_655 .
C10 C11 C12 C13 -178.5(3) . .
C10 C11 C12 C13 178.5(3) 12_655 12_655
C10 C11 C12 C13 -0.4(5) . 12_655
C11 C12 C13 C14 177.2(3) . .
C12 C13 C14 N2 0.0(5) . .
C13 C12 C13 C14 -1.0(6) 12_655 .
C14 N2 C14 C13 1.1(6) 12_655 .
C14 N2 C15 C16 86.3(3) . .
C14 N2 C15 C16 -86.3(3) 12_655 .
C15 N2 C14 C13 -171.5(3) . .
C15 C16 C17 C18 170.2(3) . .
C16 C17 C18 C19 0.0(4) . .
C17 C16 C17 C18 -3.4(5) 12_655 .
C17 C18 C19 C18 3.3(5) . 12_655
C17 C18 C19 C20 -171.6(3) . .
C18 C19 C20 N1 87.5(3) . 9_666
C18 C19 C20 N1 -87.5(3) 12_655 9_666
C20 N1 C1 C2 -174.7(3) 9_666 .
O1 N3 C21 C22 -54(5) . .
O1 N3 C21 C30 116(4) . .
O2 N3 C21 C22 139(4) . .
O2 N3 C21 C30 -52(4) . .
O3 N4 C26 C25 46(4) . .
O3 N4 C26 C27 -127(4) . .
O4 N4 C26 C25 -143(3) . .
O4 N4 C26 C27 44(5) . .
N3 C21 C22 C23 -11(7) . .
N3 C21 C22 C27 175(3) . .
N3 C21 C30 C29 -166(3) . .
N4 C26 C27 C22 177(3) . .
N4 C26 C27 C28 -6(6) . .
C21 C22 C23 C24 -172(4) . .
C21 C22 C27 C26 168(6) . .
C21 C22 C27 C28 -9(4) . .
C22 C21 C30 C29 3(5) . .
C22 C23 C24 C25 2(5) . .
C22 C27 C28 C29 4(3) . .
C23 C22 C27 C26 -5(5) . .
C23 C22 C27 C28 178(6) . .
C23 C24 C25 C26 -3(5) . .
C24 C25 C26 N4 -174(3) . .
C24 C25 C26 C27 -1(5) . .
C25 C26 C27 C22 5(4) . .
C25 C26 C27 C28 -178(3) . .
C26 C27 C28 C29 -173(4) . .
C27 C22 C23 C24 2(6) . .
C27 C28 C29 C30 5(4) . .
C28 C29 C30 C21 -9(5) . .
C30 C21 C22 C23 180(3) . .
C30 C21 C22 C27 6(6) . .
