#------------------------------------------------------------------------------
#$Date: 2016-03-22 13:50:58 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178980 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/03/4120369.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_4120369
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, 4(F6 P), 2(C2 H3 N)'
_chemical_formula_sum            'C64 H54 F24 N6 P4'
_chemical_formula_weight         1487.01
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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
_audit_creation_date             2012-08-30
_audit_creation_method
;
  Olex2 1.2
  (compiled May  9 2012 12:37:22, GUI svn.r4230)
;
_cell_angle_alpha                90
_cell_angle_beta                 108.579(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   20.2776(8)
_cell_length_b                   12.0433(5)
_cell_length_c                   14.5105(7)
_cell_measurement_reflns_used    1946
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      62.268
_cell_measurement_theta_min      4.332
_cell_volume                     3358.9(3)
_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
;
XLMP, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_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 0.915
_diffrn_measured_fraction_theta_max 0.973
_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_Laue_measured_fraction_full 0.915
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5570
_diffrn_reflns_point_group_measured_fraction_full 0.915
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         65.105
_diffrn_reflns_theta_min         2.299
_diffrn_source                   microsource
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.042
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.582718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2008/4 (Bruker,2010) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.0721 before and 0.0501 after correction.
 The Ratio of minimum to maximum transmission not present.
 The λ/2 correction factor is Not present
 
For component 2:
 wR2(int) was 0.0777 before and 0.0535 after correction.
 The Ratio of minimum to maximum transmission is 0.77.
 The λ/2 correction factor is Not present
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_description       block
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.177
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.043
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         5570
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0653P)²+0.3527P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1205
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4166
_reflns_number_total             5570
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja4052763_si_002.cif
_cod_data_source_block           n2110
_cod_database_code               4120369
#BEGIN Tags that were not found in dictionaries:
_diffrn_reflns_sigmai/neti       0.0489
_refinement_special_details
;
?

 The crystal under investigation was found to be non-merohedrally twinned. 
 The orientation matrices for the two components were identified using the 
 program Cell_Now (Sheldrick, 2005), and the data were processed using both 
 orientation matrices with SAINT, The exact twin matrix identified 
 by the integration program was found to be 
    -0.99975 -0.00027  0.00057
     0.00013 -1.00000 -0.00012
     0.89137 -0.00018  0.99975
 The second domain is rotated from first domain by 180 ° about the reciprocal 
 lattice c axis (non-standard setting). The absorption correction was carried
 out using TWINABS V2008/4 (Sheldrick, 2008) to create an hklf5 file which was
 used in all refinements; the structure was solved using direct methods with
 only the non-overlapping reflections of component 1. The twin fraction refined
 to a value of 0.4162(15).
;
_shelx_estimated_absorpt_t_max   0.917
_shelx_estimated_absorpt_t_min   0.714
_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           2012-4
#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, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags
N009 N 0.44107(11) 0.88229(19) 0.7243(2) 0.0274(5) Uani 1 1 d D
N034 N 0.25375(11) 0.45257(19) 0.6362(2) 0.0273(6) Uani 1 1 d D
C1 C 0.22275(16) 0.4670(3) 0.5405(2) 0.0305(8) Uani 1 1 d D
H1 H 0.2441 0.4398 0.4955 0.037 Uiso 1 1 calc RD
C2 C 0.15966(15) 0.5214(3) 0.5075(2) 0.0319(8) Uani 1 1 d D
H2 H 0.1375 0.5305 0.4396 0.038 Uiso 1 1 calc RD
C3 C 0.12833(14) 0.5629(2) 0.5723(2) 0.0297(7) Uani 1 1 d D
C4 C 0.16289(16) 0.5473(3) 0.6715(2) 0.0337(8) Uani 1 1 d D
H4 H 0.1432 0.5749 0.7181 0.040 Uiso 1 1 calc RD
C5 C 0.22538(16) 0.4920(3) 0.7014(3) 0.0329(8) Uani 1 1 d D
H5 H 0.2487 0.4815 0.7688 0.040 Uiso 1 1 calc RD
C6 C 0.06111(14) 0.6233(3) 0.5383(2) 0.0303(8) Uani 1 1 d D
C7 C 0.04174(16) 0.6803(3) 0.4498(3) 0.0351(8) Uani 1 1 d D
H7 H 0.0715 0.6800 0.4108 0.042 Uiso 1 1 calc RD
C8 C -0.02094(16) 0.7374(3) 0.4188(3) 0.0355(8) Uani 1 1 d D
H8 H -0.0334 0.7763 0.3587 0.043 Uiso 1 1 calc RD
C9 C -0.06573(15) 0.7388(3) 0.4738(2) 0.0325(8) Uani 1 1 d D
C10 C -0.04579(15) 0.6832(3) 0.5626(3) 0.0356(8) Uani 1 1 d D
H10 H -0.0753 0.6849 0.6020 0.043 Uiso 1 1 calc RD
C11 C 0.01657(15) 0.6255(3) 0.5942(3) 0.0329(7) Uani 1 1 d D
H11 H 0.0290 0.5870 0.6545 0.039 Uiso 1 1 calc RD
C12 C 0.13328(15) 1.2010(3) 0.5599(2) 0.0336(8) Uani 1 1 d D
C13 C 0.15907(16) 1.1438(3) 0.4951(3) 0.0398(8) Uani 1 1 d D
H13 H 0.1337 1.1450 0.4276 0.048 Uiso 1 1 calc RD
C14 C 0.22114(16) 1.0851(3) 0.5276(3) 0.0387(8) Uani 1 1 d D
H14 H 0.2376 1.0462 0.4822 0.046 Uiso 1 1 calc RD
C15 C 0.25971(14) 1.0827(3) 0.6268(3) 0.0318(8) Uani 1 1 d D
C16 C 0.23462(15) 1.1413(3) 0.6908(3) 0.0343(8) Uani 1 1 d D
H16 H 0.2605 1.1414 0.7581 0.041 Uiso 1 1 calc RD
C17 C 0.17255(15) 1.1997(3) 0.6586(3) 0.0334(7) Uani 1 1 d D
H17 H 0.1565 1.2392 0.7040 0.040 Uiso 1 1 calc RD
C18 C 0.32444(14) 1.0161(2) 0.6617(3) 0.0293(7) Uani 1 1 d D
C19 C 0.36281(15) 0.9881(3) 0.6001(2) 0.0310(8) Uani 1 1 d D
H19 H 0.3493 1.0161 0.5355 0.037 Uiso 1 1 calc RD
C20 C 0.41990(15) 0.9203(3) 0.6329(2) 0.0307(8) Uani 1 1 d D
H20 H 0.4448 0.9001 0.5900 0.037 Uiso 1 1 calc RD
C21 C 0.40650(17) 0.9104(3) 0.7867(2) 0.0326(8) Uani 1 1 d D
H21 H 0.4227 0.8842 0.8518 0.039 Uiso 1 1 calc RD
C22 C 0.34844(15) 0.9763(3) 0.7571(2) 0.0310(8) Uani 1 1 d D
H22 H 0.3245 0.9950 0.8015 0.037 Uiso 1 1 calc RD
C23 C 0.49673(14) 0.7960(2) 0.7544(3) 0.0300(7) Uani 1 1 d D
H23A H 0.5237 0.8047 0.8241 0.036 Uiso 1 1 calc RD
H23B H 0.5290 0.8035 0.7159 0.036 Uiso 1 1 calc RD
C24 C 0.46173(13) 0.6842(2) 0.7367(3) 0.0279(6) Uani 1 1 d D
C25 C 0.44280(15) 0.6331(3) 0.8104(2) 0.0307(8) Uani 1 1 d D
H25 H 0.4587 0.6623 0.8746 0.037 Uiso 1 1 calc RD
C26 C 0.40049(16) 0.5392(3) 0.7904(2) 0.0307(8) Uani 1 1 d D
H26 H 0.3870 0.5051 0.8407 0.037 Uiso 1 1 calc RD
C27 C 0.37803(13) 0.4956(2) 0.6971(3) 0.0266(6) Uani 1 1 d D
C28 C 0.39975(15) 0.5432(3) 0.6247(2) 0.0297(8) Uani 1 1 d D
H28 H 0.3860 0.5116 0.5614 0.036 Uiso 1 1 calc RD
C29 C 0.44165(16) 0.6369(3) 0.6449(2) 0.0309(8) Uani 1 1 d D
H29 H 0.4567 0.6690 0.5952 0.037 Uiso 1 1 calc RD
C30 C 0.32496(13) 0.4027(2) 0.6714(3) 0.0293(7) Uani 1 1 d D
H30A H 0.3327 0.3553 0.6200 0.035 Uiso 1 1 calc RD
H30B H 0.3298 0.3560 0.7292 0.035 Uiso 1 1 calc RD
P2 P 0.38809(4) 0.25561(7) 0.44653(7) 0.0286(2) Uani 1 1 d D
F7 F 0.44816(9) 0.34367(15) 0.49508(14) 0.0363(5) Uani 1 1 d D
F8 F 0.38527(10) 0.22250(15) 0.55200(14) 0.0340(4) Uani 1 1 d D
F9 F 0.32783(9) 0.16743(15) 0.39815(14) 0.0370(5) Uani 1 1 d D
F10 F 0.39035(9) 0.28896(16) 0.34089(14) 0.0336(4) Uani 1 1 d D
F11 F 0.44568(9) 0.16213(15) 0.45421(14) 0.0376(5) Uani 1 1 d D
F12 F 0.32990(9) 0.34953(15) 0.43783(14) 0.0359(5) Uani 1 1 d D
P1 P 0.26206(4) 0.74912(9) 0.39585(9) 0.0391(2) Uani 1 1 d D
F1 F 0.26384(12) 0.88210(17) 0.39680(16) 0.0536(6) Uani 1 1 d D
F2 F 0.34490(10) 0.7455(2) 0.43483(19) 0.0649(6) Uani 1 1 d D
F3 F 0.25955(14) 0.61640(18) 0.39360(19) 0.0679(7) Uani 1 1 d D
F4 F 0.17881(10) 0.7530(2) 0.35540(19) 0.0608(6) Uani 1 1 d D
F5 F 0.26389(11) 0.75058(17) 0.28665(16) 0.0434(5) Uani 1 1 d D
F6 F 0.25983(14) 0.74826(19) 0.50436(18) 0.0572(7) Uani 1 1 d D
N1S N 0.0653(2) 1.0153(3) 0.7536(3) 0.0725(11) Uani 1 1 d D
C1S C 0.0879(2) 0.9629(4) 0.7058(3) 0.0536(10) Uani 1 1 d D
C2S C 0.1176(2) 0.8969(3) 0.6466(3) 0.0513(10) Uani 1 1 d D
H2SA H 0.1589 0.8583 0.6882 0.077 Uiso 1 1 calc RD
H2SB H 0.1308 0.9451 0.6010 0.077 Uiso 1 1 calc RD
H2SC H 0.0833 0.8423 0.6102 0.077 Uiso 1 1 calc RD
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_3
C20 N009 C21 120.4(2) .
C20 N009 C23 120.1(3) .
C21 N009 C23 118.9(3) .
C1 N034 C5 121.3(2) .
C1 N034 C30 119.2(3) .
C5 N034 C30 119.1(3) .
N034 C1 H1 120.1 .
N034 C1 C2 119.8(3) .
C2 C1 H1 120.1 .
C1 C2 H2 119.6 .
C1 C2 C3 120.7(3) .
C3 C2 H2 119.6 .
C2 C3 C4 117.5(3) .
C2 C3 C6 121.5(3) .
C4 C3 C6 121.0(3) .
C3 C4 H4 120.0 .
C5 C4 C3 120.0(3) .
C5 C4 H4 120.0 .
N034 C5 C4 120.5(3) .
N034 C5 H5 119.7 .
C4 C5 H5 119.7 .
C7 C6 C3 120.4(3) .
C11 C6 C3 120.8(3) .
C11 C6 C7 118.8(3) .
C6 C7 H7 119.9 .
C8 C7 C6 120.1(3) .
C8 C7 H7 119.9 .
C7 C8 H8 119.4 .
C9 C8 C7 121.3(3) .
C9 C8 H8 119.4 .
C8 C9 C10 118.4(3) .
C8 C9 C12 121.3(3) 3_576
C10 C9 C12 120.3(3) 3_576
C9 C10 H10 119.6 .
C11 C10 C9 120.8(3) .
C11 C10 H10 119.6 .
C6 C11 H11 119.7 .
C10 C11 C6 120.6(3) .
C10 C11 H11 119.7 .
C13 C12 C9 121.5(3) 3_576
C13 C12 C17 118.1(3) .
C17 C12 C9 120.4(3) 3_576
C12 C13 H13 119.5 .
C14 C13 C12 121.1(3) .
C14 C13 H13 119.5 .
C13 C14 H14 119.7 .
C13 C14 C15 120.5(3) .
C15 C14 H14 119.7 .
C14 C15 C18 120.3(3) .
C16 C15 C14 118.3(3) .
C16 C15 C18 121.4(3) .
C15 C16 H16 119.3 .
C15 C16 C17 121.3(3) .
C17 C16 H16 119.3 .
C12 C17 H17 119.7 .
C16 C17 C12 120.7(3) .
C16 C17 H17 119.7 .
C19 C18 C15 121.6(3) .
C22 C18 C15 121.0(3) .
C22 C18 C19 117.4(3) .
C18 C19 H19 120.0 .
C20 C19 C18 120.0(3) .
C20 C19 H19 120.0 .
N009 C20 C19 121.1(3) .
N009 C20 H20 119.4 .
C19 C20 H20 119.4 .
N009 C21 H21 119.6 .
N009 C21 C22 120.8(3) .
C22 C21 H21 119.6 .
C18 C22 H22 119.9 .
C21 C22 C18 120.2(3) .
C21 C22 H22 119.9 .
N009 C23 H23A 110.2 .
N009 C23 H23B 110.2 .
N009 C23 C24 107.5(2) .
H23A C23 H23B 108.5 .
C24 C23 H23A 110.2 .
C24 C23 H23B 110.2 .
C25 C24 C23 119.7(3) .
C29 C24 C23 120.6(3) .
C29 C24 C25 119.3(3) .
C24 C25 H25 120.0 .
C24 C25 C26 120.1(3) .
C26 C25 H25 120.0 .
C25 C26 H26 120.0 .
C27 C26 C25 120.0(3) .
C27 C26 H26 120.0 .
C26 C27 C30 120.5(3) .
C28 C27 C26 119.9(3) .
C28 C27 C30 119.4(3) .
C27 C28 H28 120.0 .
C27 C28 C29 119.9(3) .
C29 C28 H28 120.0 .
C24 C29 C28 120.6(3) .
C24 C29 H29 119.7 .
C28 C29 H29 119.7 .
N034 C30 C27 108.7(2) .
N034 C30 H30A 109.9 .
N034 C30 H30B 109.9 .
C27 C30 H30A 109.9 .
C27 C30 H30B 109.9 .
H30A C30 H30B 108.3 .
F7 P2 F8 89.90(11) .
F7 P2 F9 179.84(13) .
F7 P2 F10 90.30(11) .
F7 P2 F11 89.96(9) .
F7 P2 F12 90.28(10) .
F8 P2 F9 89.96(11) .
F8 P2 F11 90.33(11) .
F8 P2 F12 90.09(10) .
F9 P2 F12 89.65(9) .
F10 P2 F8 179.61(10) .
F10 P2 F9 89.84(11) .
F10 P2 F11 90.01(10) .
F10 P2 F12 89.57(11) .
F11 P2 F9 90.11(10) .
F11 P2 F12 179.52(12) .
F2 P1 F1 90.35(14) .
F2 P1 F3 90.16(15) .
F2 P1 F4 179.33(16) .
F2 P1 F5 89.85(14) .
F3 P1 F1 179.29(17) .
F3 P1 F4 89.91(14) .
F4 P1 F1 89.57(13) .
F5 P1 F1 89.42(12) .
F5 P1 F3 90.08(12) .
F5 P1 F4 89.49(13) .
F6 P1 F1 90.32(12) .
F6 P1 F2 90.44(15) .
F6 P1 F3 90.18(13) .
F6 P1 F4 90.23(15) .
F6 P1 F5 179.62(13) .
N1S C1S C2S 179.0(5) .
C1S C2S H2SA 109.5 .
C1S C2S H2SB 109.5 .
C1S C2S H2SC 109.5 .
H2SA C2S H2SB 109.5 .
H2SA C2S H2SC 109.5 .
H2SB C2S H2SC 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N009 C20 1.338(4) .
N009 C21 1.353(4) .
N009 C23 1.494(3) .
N034 C1 1.341(4) .
N034 C5 1.341(4) .
N034 C30 1.496(3) .
C1 H1 0.9500 .
C1 C2 1.380(4) .
C2 H2 0.9500 .
C2 C3 1.386(4) .
C3 C4 1.397(5) .
C3 C6 1.484(4) .
C4 H4 0.9500 .
C4 C5 1.374(4) .
C5 H5 0.9500 .
C6 C7 1.397(5) .
C6 C11 1.393(4) .
C7 H7 0.9500 .
C7 C8 1.388(4) .
C8 H8 0.9500 .
C8 C9 1.387(5) .
C9 C10 1.393(5) .
C9 C12 1.487(4) 3_576
C10 H10 0.9500 .
C10 C11 1.387(4) .
C11 H11 0.9500 .
C12 C9 1.488(4) 3_576
C12 C13 1.396(5) .
C12 C17 1.399(5) .
C13 H13 0.9500 .
C13 C14 1.389(4) .
C14 H14 0.9500 .
C14 C15 1.403(5) .
C15 C16 1.386(5) .
C15 C18 1.483(4) .
C16 H16 0.9500 .
C16 C17 1.387(4) .
C17 H17 0.9500 .
C18 C19 1.400(4) .
C18 C22 1.397(4) .
C19 H19 0.9500 .
C19 C20 1.372(4) .
C20 H20 0.9500 .
C21 H21 0.9500 .
C21 C22 1.370(4) .
C22 H22 0.9500 .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C23 C24 1.506(4) .
C24 C25 1.389(5) .
C24 C29 1.386(5) .
C25 H25 0.9500 .
C25 C26 1.393(4) .
C26 H26 0.9500 .
C26 C27 1.387(5) .
C27 C28 1.385(4) .
C27 C30 1.514(4) .
C28 H28 0.9500 .
C28 C29 1.387(4) .
C29 H29 0.9500 .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
P2 F7 1.5993(18) .
P2 F8 1.600(2) .
P2 F9 1.6021(19) .
P2 F10 1.599(2) .
P2 F11 1.6003(18) .
P2 F12 1.6101(18) .
P1 F1 1.602(2) .
P1 F2 1.593(2) .
P1 F3 1.599(2) .
P1 F4 1.602(2) .
P1 F5 1.597(2) .
P1 F6 1.589(2) .
N1S C1S 1.135(5) .
C1S C2S 1.436(6) .
C2S H2SA 0.9800 .
C2S H2SB 0.9800 .
C2S H2SC 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_4
N009 C21 C22 C18 -0.5(5) . .
N009 C23 C24 C25 -91.1(3) . .
N009 C23 C24 C29 82.2(3) . .
N034 C1 C2 C3 0.9(5) . .
C1 N034 C5 C4 0.9(5) . .
C1 N034 C30 C27 94.5(3) . .
C1 C2 C3 C4 -0.1(5) . .
C1 C2 C3 C6 179.0(3) . .
C2 C3 C4 C5 -0.3(5) . .
C2 C3 C6 C7 -27.0(4) . .
C2 C3 C6 C11 153.8(3) . .
C3 C4 C5 N034 0.0(5) . .
C3 C6 C7 C8 -179.4(3) . .
C3 C6 C11 C10 179.2(3) . .
C4 C3 C6 C7 152.1(3) . .
C4 C3 C6 C11 -27.2(4) . .
C5 N034 C1 C2 -1.3(4) . .
C5 N034 C30 C27 -78.8(4) . .
C6 C3 C4 C5 -179.4(3) . .
C6 C7 C8 C9 -0.4(5) . .
C7 C6 C11 C10 -0.1(5) . .
C7 C8 C9 C10 1.3(5) . .
C7 C8 C9 C12 -179.3(3) . 3_576
C8 C9 C10 C11 -1.6(5) . .
C9 C10 C11 C6 1.0(5) . .
C9 C12 C13 C14 -178.0(3) 3_576 .
C9 C12 C17 C16 178.2(3) 3_576 .
C11 C6 C7 C8 -0.2(5) . .
C12 C9 C10 C11 179.0(3) 3_576 .
C12 C13 C14 C15 -0.5(5) . .
C13 C12 C17 C16 -1.2(5) . .
C13 C14 C15 C16 -0.7(5) . .
C13 C14 C15 C18 177.4(3) . .
C14 C15 C16 C17 0.9(5) . .
C14 C15 C18 C19 23.8(4) . .
C14 C15 C18 C22 -154.5(3) . .
C15 C16 C17 C12 0.0(5) . .
C15 C18 C19 C20 -175.7(3) . .
C15 C18 C22 C21 176.9(3) . .
C16 C15 C18 C19 -158.1(3) . .
C16 C15 C18 C22 23.6(4) . .
C17 C12 C13 C14 1.4(5) . .
C18 C15 C16 C17 -177.2(3) . .
C18 C19 C20 N009 -1.8(5) . .
C19 C18 C22 C21 -1.5(4) . .
C20 N009 C21 C22 1.4(4) . .
C20 N009 C23 C24 -90.1(3) . .
C21 N009 C20 C19 -0.3(4) . .
C21 N009 C23 C24 81.4(4) . .
C22 C18 C19 C20 2.6(4) . .
C23 N009 C20 C19 171.2(3) . .
C23 N009 C21 C22 -170.1(3) . .
C23 C24 C25 C26 169.4(3) . .
C23 C24 C29 C28 -169.6(3) . .
C24 C25 C26 C27 0.9(4) . .
C25 C24 C29 C28 3.7(4) . .
C25 C26 C27 C28 2.3(4) . .
C25 C26 C27 C30 -172.3(3) . .
C26 C27 C28 C29 -2.5(4) . .
C26 C27 C30 N034 90.0(3) . .
C27 C28 C29 C24 -0.5(4) . .
C28 C27 C30 N034 -84.7(3) . .
C29 C24 C25 C26 -3.9(4) . .
C30 N034 C1 C2 -174.5(3) . .
C30 N034 C5 C4 174.0(3) . .
C30 C27 C28 C29 172.1(3) . .
