#------------------------------------------------------------------------------
#$Date: 2016-03-22 21:44:41 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179024 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/22/4122287.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_4122287
loop_
_publ_author_name
'Dale, Edward J.'
'Vermeulen, Nicolaas A.'
'Thomas, Andy A.'
'Barnes, Jonathan C.'
'Juríček, Michal'
'Blackburn, Anthea K.'
'Strutt, Nathan L.'
'Sarjeant, Amy A.'
'Stern, Charlotte L.'
'Denmark, Scott E.'
'Stoddart, J. Fraser'
_publ_section_title
;
 ExCage
;
_journal_issue                   30
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10669
_journal_paper_doi               10.1021/ja5041557
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C66 H54 N6, C18 H12, 6(F6 P), 10(C2 H3 N)'
_chemical_formula_sum            'C104 H96 F36 N16 P6'
_chemical_formula_weight         2439.78
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2013-06-10
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.1424(6)
_cell_length_b                   28.4624(9)
_cell_length_c                   21.3281(6)
_cell_measurement_reflns_used    9723
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.41
_cell_measurement_theta_min      3.11
_cell_volume                     11013.3(6)
_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, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXD, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'MX optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            45546
_diffrn_reflns_point_group_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.151
_diffrn_reflns_theta_min         2.888
_diffrn_source                   microsource
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.939
_exptl_absorpt_correction_T_max  0.7529
_exptl_absorpt_correction_T_min  0.6511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0468 before and 0.0389 after correction.
The Ratio of minimum to maximum transmission is 0.8648.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_description       block
_exptl_crystal_F_000             4984
_exptl_crystal_size_max          0.279
_exptl_crystal_size_mid          0.243
_exptl_crystal_size_min          0.106
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.50(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     900
_refine_ls_number_reflns         9812
_refine_ls_number_restraints     352
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0456
_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)+(0.0899P)²+7.1774P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1232
_refine_ls_wR_factor_ref         0.1251
_reflns_Friedel_coverage         0.907
_reflns_Friedel_fraction_full    0.934
_reflns_Friedel_fraction_max     0.943
_reflns_number_gt                9615
_reflns_number_total             9812
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja5041557_si_002.cif
_cod_data_source_block           n2802a
_cod_database_code               4122287
#BEGIN Tags that were not found in dictionaries:
_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.
;
_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. Restrained distances
 C46-C41 \\sim C42-C41 \\sim C43-C42 \\sim C44-C43 \\sim C45-C44 \\sim C46-C45
 \\sim C47-C46 \\sim C48-C47
 \\sim C49-C48 \\sim C50-C49 \\sim C50-C45 \\sim C51-C50 \\sim C52-C51 \\sim 
 C53-C52 \\sim C54-C53 \\sim C54-
 C49 \\sim C55-C54 \\sim C56-C55 \\sim C57-C56 \\sim C58-C57 \\sim C58-C53
 with sigma of 0.02
 C41-C43 \\sim C42-C44 \\sim C45-C47 \\sim C46-C48 \\sim C49-C51 \\sim C50-C52
 \\sim C53-C55 \\sim C54-C58
 \\sim C58-C56 \\sim C57-C53
 with sigma of 0.02
 C41-C44 \\sim C42-C45 \\sim C43-C46 \\sim C47-C50 \\sim C49-C52 \\sim C51-C54 
 \\sim C53-C56 \\sim C55-C58
 \\sim C48-C45 \\sim C57-C54
 with sigma of 0.02
3. Rigid bond restraints
 C51, C57, C58, C56, C53, C55, C54, C52, C49, C48, C50, C47, C45, C46, C44,
 C41, C43, C42
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Others
 Sof(N7S)=Sof(C13S)=Sof(C14S)=Sof(H14A)=Sof(H14B)=Sof(H14C)=1-FVAR(1)
 Sof(N6S)=Sof(C11S)=Sof(C12S)=Sof(H12A)=Sof(H12B)=Sof(H12C)=FVAR(1)
 Fixed Sof: H13A(0.5) H13B(0.5) H18A(0.5) H18B(0.5) C41(0.5) H41(0.5) C42(0.5)
 H42(0.5) C43(0.5) H43(0.5) C44(0.5) H44(0.5) C45(0.5) C46(0.5) C47(0.5)
 H47(0.5) C48(0.5) H48(0.5) C49(0.5) C50(0.5) C51(0.5) H51(0.5) C52(0.5)
 H52(0.5) C53(0.5) C54(0.5) C55(0.5) H55(0.5) C56(0.5) H56(0.5) C57(0.5)
 H57(0.5) C58(0.5) H58(0.5) H2SA(0.5) H2SB(0.5) H2SC(0.5) H4SA(0.5) H4SB(0.5)
 H4SC(0.5) N3S(0.5) C5S(0.5) C6S(0.5) H6SA(0.5) H6SB(0.5) H6SC(0.5) H8SB(0.5)
 H8SC(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C18(H18A,H18B), C31(H31A,H31B), C38(H38A,H38B)
5.b Me refined with riding coordinates:
 C6S(H6SA,H6SB,H6SC), C8S(H8SA,H8SB,H8SC)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C11(H11), C12(H12), C15(H15),
 C16(H16), C19(H19), C20(H20), C23(H23), C25(H25), C27(H27), C28(H28), C29(H29),
  C30(H30), C33(H33), C34(H34), C36(H36), C37(H37), C41(H41), C42(H42),
 C43(H43), C44(H44), C47(H47), C48(H48), C51(H51), C52(H52), C55(H55), C56(H56),
  C57(H57), C58(H58)
5.d Idealised Me refined as rotating group:
 C2S(H2SA,H2SB,H2SC), C4S(H4SA,H4SB,H4SC), C10S(H10A,H10B,H10C), C12S(H12A,
 H12B,H12C), C14S(H14A,H14B,H14C), C18S(H18C,H18D,H18E)
;
_shelx_estimated_absorpt_t_max   0.821
_shelx_estimated_absorpt_t_min   0.614
_shelxl_version_number           2012-9
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'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_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 0.76688(16) 0.65037(11) 0.45932(14) 0.0254(6) Uani 1 1 d . . . . .
N2 N 0.5000 0.35022(15) 0.4635(2) 0.0278(9) Uani 1 2 d S T P . .
N3 N 0.5000 0.36491(15) 0.7719(2) 0.0320(10) Uani 1 2 d S T P . .
N4 N 0.76590(17) 0.66567(11) 0.75903(15) 0.0266(6) Uani 1 1 d . . . . .
C1 C 0.7057(2) 0.67121(13) 0.43704(18) 0.0289(7) Uani 1 1 d . . . . .
H1 H 0.7073 0.7031 0.4241 0.035 Uiso 1 1 calc R U . . .
C2 C 0.6405(2) 0.64622(13) 0.43297(18) 0.0292(7) Uani 1 1 d . . . . .
H2 H 0.5974 0.6612 0.4174 0.035 Uiso 1 1 calc R U . . .
C3 C 0.6375(2) 0.59933(12) 0.45146(17) 0.0268(7) Uani 1 1 d . . . . .
C4 C 0.7031(2) 0.57889(13) 0.47266(19) 0.0294(7) Uani 1 1 d . . . . .
H4 H 0.7036 0.5468 0.4848 0.035 Uiso 1 1 calc R U . . .
C5 C 0.7662(2) 0.60466(13) 0.47604(19) 0.0300(8) Uani 1 1 d . . . . .
H5 H 0.8103 0.5903 0.4904 0.036 Uiso 1 1 calc R U . . .
C6 C 0.56690(18) 0.57331(13) 0.44946(17) 0.0245(7) Uani 1 1 d . . . . .
C7 C 0.5000 0.59718(17) 0.4514(2) 0.0246(10) Uani 1 2 d S T P . .
H7 H 0.5000 0.6305 0.4541 0.030 Uiso 1 2 calc R U P . .
C8 C 0.56637(19) 0.52405(13) 0.44761(17) 0.0261(7) Uani 1 1 d . . . . .
H8 H 0.6117 0.5074 0.4471 0.031 Uiso 1 1 calc R U . . .
C9 C 0.5000 0.49913(17) 0.4465(2) 0.0236(9) Uani 1 2 d S T P . .
C10 C 0.5000 0.44670(17) 0.4477(2) 0.0257(10) Uani 1 2 d S T P . .
C11 C 0.5654(2) 0.42078(13) 0.4491(2) 0.0321(8) Uani 1 1 d . . . . .
H11 H 0.6112 0.4364 0.4439 0.038 Uiso 1 1 calc R U . . .
C12 C 0.5641(2) 0.37306(14) 0.4580(2) 0.0338(8) Uani 1 1 d . . . . .
H12 H 0.6092 0.3561 0.4602 0.041 Uiso 1 1 calc R U . . .
C13 C 0.5000 0.30015(18) 0.4855(3) 0.0328(12) Uani 1 2 d S T P . .
H13A H 0.5442 0.2837 0.4695 0.039 Uiso 0.5 1 calc R U P . .
H13B H 0.4558 0.2837 0.4695 0.039 Uiso 0.5 1 calc R U P . .
C14 C 0.5000 0.29944(16) 0.5560(3) 0.0323(12) Uani 1 2 d S T P . .
C15 C 0.4343(2) 0.30067(13) 0.5892(2) 0.0348(8) Uani 1 1 d . . . . .
H15 H 0.3888 0.2991 0.5672 0.042 Uiso 1 1 calc R U . . .
C16 C 0.5660(2) 0.30417(13) 0.6535(2) 0.0352(9) Uani 1 1 d . . . . .
H16 H 0.6114 0.3048 0.6756 0.042 Uiso 1 1 calc R U . . .
C17 C 0.5000 0.30683(16) 0.6863(3) 0.0329(12) Uani 1 2 d S T P . .
C18 C 0.5000 0.31368(18) 0.7563(3) 0.0361(13) Uani 1 2 d S T P . .
H18A H 0.4558 0.2986 0.7746 0.043 Uiso 0.5 1 calc R U P . .
H18B H 0.5442 0.2986 0.7746 0.043 Uiso 0.5 1 calc R U P . .
C19 C 0.4361(3) 0.38864(15) 0.7767(2) 0.0393(9) Uani 1 1 d . . . . .
H19 H 0.3910 0.3717 0.7754 0.047 Uiso 1 1 calc R U . . .
C20 C 0.4343(2) 0.43662(14) 0.7834(2) 0.0383(9) Uani 1 1 d . . . . .
H20 H 0.3883 0.4523 0.7872 0.046 Uiso 1 1 calc R U . . .
C21 C 0.5000 0.46268(18) 0.7845(2) 0.0264(10) Uani 1 2 d S T P . .
C22 C 0.5000 0.51495(17) 0.7850(2) 0.0243(10) Uani 1 2 d S T P . .
C23 C 0.5664(2) 0.53969(13) 0.78350(17) 0.0270(7) Uani 1 1 d . . . . .
H23 H 0.6118 0.5231 0.7846 0.032 Uiso 1 1 calc R U . . .
C24 C 0.5665(2) 0.58892(12) 0.78034(16) 0.0250(7) Uani 1 1 d . . . . .
C25 C 0.5000 0.61282(17) 0.7786(2) 0.0255(10) Uani 1 2 d S T P . .
H25 H 0.5000 0.6461 0.7761 0.031 Uiso 1 2 calc R U P . .
C26 C 0.6370(2) 0.61484(12) 0.77592(16) 0.0253(7) Uani 1 1 d . . . . .
C27 C 0.7014(2) 0.59318(13) 0.75391(19) 0.0297(8) Uani 1 1 d . . . . .
H27 H 0.7013 0.5606 0.7444 0.036 Uiso 1 1 calc R U . . .
C28 C 0.7645(2) 0.61911(14) 0.7460(2) 0.0309(8) Uani 1 1 d . . . . .
H28 H 0.8079 0.6041 0.7312 0.037 Uiso 1 1 calc R U . . .
C29 C 0.7050(2) 0.68743(13) 0.78245(17) 0.0272(7) Uani 1 1 d . . . . .
H29 H 0.7067 0.7199 0.7926 0.033 Uiso 1 1 calc R U . . .
C30 C 0.6414(2) 0.66255(13) 0.79144(17) 0.0277(7) Uani 1 1 d . . . . .
H30 H 0.5994 0.6779 0.8085 0.033 Uiso 1 1 calc R U . . .
C31 C 0.8329(2) 0.69369(13) 0.74217(18) 0.0293(7) Uani 1 1 d . . . . .
H31A H 0.8773 0.6794 0.7612 0.035 Uiso 1 1 calc R U . . .
H31B H 0.8281 0.7262 0.7581 0.035 Uiso 1 1 calc R U . . .
C32 C 0.8398(2) 0.69403(13) 0.67144(17) 0.0273(7) Uani 1 1 d . . . . .
C33 C 0.7887(2) 0.71856(13) 0.63595(19) 0.0299(8) Uani 1 1 d . . . . .
H33 H 0.7532 0.7378 0.6562 0.036 Uiso 1 1 calc R U . . .
C34 C 0.7892(2) 0.71522(13) 0.57127(19) 0.0311(8) Uani 1 1 d . . . . .
H34 H 0.7540 0.7323 0.5473 0.037 Uiso 1 1 calc R U . . .
C35 C 0.84082(19) 0.68699(12) 0.54098(18) 0.0256(7) Uani 1 1 d . . . . .
C36 C 0.8932(3) 0.66461(18) 0.5764(2) 0.0452(11) Uani 1 1 d . . . . .
H36 H 0.9303 0.6465 0.5563 0.054 Uiso 1 1 calc R U . . .
C37 C 0.8927(3) 0.66810(19) 0.6415(2) 0.0462(11) Uani 1 1 d . . . . .
H37 H 0.9294 0.6523 0.6653 0.055 Uiso 1 1 calc R U . . .
C38 C 0.8351(2) 0.67889(13) 0.47101(19) 0.0295(8) Uani 1 1 d . . . . .
H38A H 0.8320 0.7093 0.4487 0.035 Uiso 1 1 calc R U . . .
H38B H 0.8791 0.6618 0.4557 0.035 Uiso 1 1 calc R U . . .
C41 C 0.5675(11) 0.4619(6) 0.620(2) 0.055(4) Uani 0.5 1 d D U P A -1
H41 H 0.6165 0.4503 0.6236 0.066 Uiso 0.5 1 calc R U P A -1
C42 C 0.5082(13) 0.4305(3) 0.6180(4) 0.054(3) Uani 0.5 1 d D U P A -1
H42 H 0.5165 0.3976 0.6190 0.065 Uiso 0.5 1 calc R U P A -1
C43 C 0.4360(10) 0.4486(5) 0.614(2) 0.050(5) Uani 0.5 1 d D U P A -1
H43 H 0.3955 0.4277 0.6103 0.060 Uiso 0.5 1 calc R U P A -1
C44 C 0.4236(7) 0.4967(5) 0.6155(10) 0.047(3) Uani 0.5 1 d D U P A -1
H44 H 0.3746 0.5085 0.6161 0.057 Uiso 0.5 1 calc R U P A -1
C45 C 0.4831(4) 0.5280(3) 0.6162(5) 0.044(3) Uani 0.5 1 d D U P A -1
C46 C 0.5548(7) 0.5110(5) 0.6179(10) 0.052(4) Uani 0.5 1 d D U P A -1
C47 C 0.6177(5) 0.5401(4) 0.6171(3) 0.046(2) Uani 0.5 1 d D U P A -1
H47 H 0.6657 0.5268 0.6187 0.055 Uiso 0.5 1 calc R U P A -1
C48 C 0.6082(8) 0.5887(5) 0.614(2) 0.059(5) Uani 0.5 1 d D U P A -1
H48 H 0.6496 0.6091 0.6112 0.071 Uiso 0.5 1 calc R U P A -1
C49 C 0.5335(5) 0.6076(4) 0.6147(4) 0.0437(19) Uani 0.5 1 d D U P A -1
C50 C 0.4731(5) 0.5775(4) 0.6154(4) 0.045(2) Uani 0.5 1 d D U P A -1
C51 C 0.4002(6) 0.5964(5) 0.6154(19) 0.049(4) Uani 0.5 1 d D U P A -1
H51 H 0.3587 0.5761 0.6157 0.059 Uiso 0.5 1 calc R U P A -1
C52 C 0.3902(5) 0.6453(4) 0.6151(5) 0.055(2) Uani 0.5 1 d D U P A -1
H52 H 0.3417 0.6579 0.6151 0.066 Uiso 0.5 1 calc R U P A -1
C53 C 0.4510(6) 0.6760(4) 0.6147(6) 0.053(3) Uani 0.5 1 d D U P A -1
C54 C 0.5234(5) 0.6577(3) 0.6154(6) 0.047(3) Uani 0.5 1 d D U P A -1
C55 C 0.5836(6) 0.6900(5) 0.6166(7) 0.058(3) Uani 0.5 1 d D U P A -1
H55 H 0.6327 0.6785 0.6160 0.070 Uiso 0.5 1 calc R U P A -1
C56 C 0.5707(11) 0.7387(5) 0.619(2) 0.073(5) Uani 0.5 1 d D U P A -1
H56 H 0.6112 0.7598 0.6203 0.088 Uiso 0.5 1 calc R U P A -1
C57 C 0.4986(13) 0.7563(3) 0.6183(6) 0.083(4) Uani 0.5 1 d D U P A -1
H57 H 0.4900 0.7892 0.6197 0.100 Uiso 0.5 1 calc R U P A -1
C58 C 0.4390(10) 0.7246(6) 0.616(2) 0.070(5) Uani 0.5 1 d D U P A -1
H58 H 0.3900 0.7363 0.6149 0.084 Uiso 0.5 1 calc R U P A -1
P1 P 0.77120(6) 0.33481(4) 0.76882(5) 0.0357(3) Uani 1 1 d . . . . .
F1 F 0.7994(2) 0.29118(10) 0.72841(14) 0.0605(8) Uani 1 1 d . . . . .
F2 F 0.72205(18) 0.35301(15) 0.71235(16) 0.0704(10) Uani 1 1 d . . . . .
F3 F 0.74322(18) 0.37723(9) 0.81125(16) 0.0578(7) Uani 1 1 d . . . . .
F4 F 0.81852(17) 0.31577(11) 0.82656(13) 0.0551(7) Uani 1 1 d . . . . .
F5 F 0.83840(16) 0.36523(9) 0.74410(13) 0.0484(6) Uani 1 1 d . . . . .
F6 F 0.70162(17) 0.30421(10) 0.79313(14) 0.0514(7) Uani 1 1 d . . . . .
P2 P 0.77592(5) 0.32214(3) 0.44775(5) 0.0307(2) Uani 1 1 d . . . . .
F7 F 0.81773(14) 0.27989(9) 0.48244(12) 0.0410(6) Uani 1 1 d . . . . .
F8 F 0.82119(15) 0.31091(10) 0.38571(12) 0.0448(6) Uani 1 1 d . . . . .
F9 F 0.73380(14) 0.36390(9) 0.41246(13) 0.0429(6) Uani 1 1 d . . . . .
F10 F 0.72905(14) 0.33223(11) 0.51009(13) 0.0478(6) Uani 1 1 d . . . . .
F11 F 0.83861(13) 0.35762(9) 0.47043(12) 0.0404(5) Uani 1 1 d . . . . .
F12 F 0.71222(15) 0.28652(9) 0.42566(13) 0.0452(6) Uani 1 1 d . . . . .
P3 P 1.0000 0.60197(5) 0.79949(7) 0.0356(3) Uani 1 2 d S T P . .
F13 F 1.0000 0.55018(16) 0.8272(2) 0.0637(12) Uani 1 2 d S T P . .
F14 F 1.0000 0.65384(13) 0.77102(19) 0.0448(8) Uani 1 2 d S T P . .
F15 F 0.93669(19) 0.61799(12) 0.84678(17) 0.0655(8) Uani 1 1 d . . . . .
F16 F 0.93743(15) 0.58710(10) 0.75095(15) 0.0530(7) Uani 1 1 d . . . . .
P4 P 1.0000 0.57769(6) 0.42991(8) 0.0398(4) Uani 1 2 d S T P . .
F17 F 1.0000 0.52546(18) 0.4078(4) 0.091(2) Uani 1 2 d S T P . .
F18 F 1.0000 0.63189(16) 0.4522(3) 0.0669(13) Uani 1 2 d S T P . .
F19 F 0.93773(17) 0.56613(15) 0.48012(19) 0.0740(10) Uani 1 1 d . . . . .
F20 F 0.9362(3) 0.59118(15) 0.38239(19) 0.0962(15) Uani 1 1 d . . . . .
N1S N 0.5000 0.7345(2) 0.8397(3) 0.0451(12) Uani 1 2 d S T P . .
C1S C 0.5000 0.7707(2) 0.8163(3) 0.0386(13) Uani 1 2 d S T P . .
C2S C 0.5000 0.8164(3) 0.7862(4) 0.0552(18) Uani 1 2 d S T P . .
H2SA H 0.5509 0.8274 0.7812 0.083 Uiso 0.5 1 calc R U P B -1
H2SB H 0.4726 0.8388 0.8122 0.083 Uiso 0.5 1 calc R U P B -1
H2SC H 0.4765 0.8140 0.7450 0.083 Uiso 0.5 1 calc R U P B -1
N2S N 0.5000 0.71722(19) 0.3994(3) 0.0427(12) Uani 1 2 d S T P . .
C3S C 0.5000 0.7534(2) 0.4212(3) 0.0367(13) Uani 1 2 d S T P . .
C4S C 0.5000 0.8000(2) 0.4501(4) 0.0461(14) Uani 1 2 d S T P . .
H4SA H 0.5309 0.7995 0.4878 0.069 Uiso 0.5 1 calc R U P C -1
H4SB H 0.4495 0.8087 0.4616 0.069 Uiso 0.5 1 calc R U P C -1
H4SC H 0.5196 0.8230 0.4203 0.069 Uiso 0.5 1 calc R U P C -1
N3S N 0.8254(8) 0.5527(5) 0.6148(6) 0.082(3) Uani 0.5 1 d . . P D 2
C5S C 0.8878(10) 0.5456(5) 0.6159(6) 0.074(4) Uani 0.5 1 d . . P D 2
C6S C 0.9688(8) 0.5377(6) 0.6188(6) 0.090(5) Uani 0.5 1 d . . P D 2
H6SA H 0.9888 0.5359 0.5762 0.135 Uiso 0.5 1 calc R U P D 2
H6SB H 0.9788 0.5082 0.6410 0.135 Uiso 0.5 1 calc R U P D 2
H6SC H 0.9922 0.5638 0.6413 0.135 Uiso 0.5 1 calc R U P D 2
N4S N 1.0000 0.4137(5) 0.6088(7) 0.123(4) Uani 1 2 d S T P . .
C7S C 1.0000 0.4175(4) 0.5546(5) 0.074(3) Uani 1 2 d S T P . .
C8S C 1.0000 0.4212(3) 0.4899(4) 0.067(2) Uani 1 2 d S T P . .
H8SA H 1.0000 0.3897 0.4713 0.100 Uiso 0.5 1 calc R U P E -1
H8SB H 1.0441 0.4383 0.4763 0.100 Uiso 0.5 1 calc R U P E -1
H8SC H 0.9559 0.4383 0.4763 0.100 Uiso 0.5 1 calc R U P E -1
N5S N 0.7116(3) 0.4987(3) 0.3578(4) 0.102(3) Uani 1 1 d . . . . .
C9S C 0.7663(3) 0.4856(2) 0.3748(4) 0.072(2) Uani 1 1 d . . . . .
C10S C 0.8380(3) 0.4677(2) 0.3986(5) 0.092(3) Uani 1 1 d . . . . .
H10A H 0.8578 0.4445 0.3692 0.138 Uiso 1 1 calc R U . . .
H10B H 0.8306 0.4529 0.4397 0.138 Uiso 1 1 calc R U . . .
H10C H 0.8727 0.4938 0.4028 0.138 Uiso 1 1 calc R U . . .
N6S N 0.8105(8) 0.5146(4) 0.6912(6) 0.084(4) Uani 0.492(11) 1 d . . P F 1
C11S C 0.8529(6) 0.4926(4) 0.7164(5) 0.050(3) Uani 0.492(11) 1 d . . P F 1
C12S C 0.9083(10) 0.4647(5) 0.7473(6) 0.058(3) Uani 0.492(11) 1 d . . P F 1
H12A H 0.9325 0.4443 0.7166 0.088 Uiso 0.492(11) 1 calc R U P F 1
H12B H 0.8852 0.4455 0.7799 0.088 Uiso 0.492(11) 1 calc R U P F 1
H12C H 0.9450 0.4855 0.7665 0.088 Uiso 0.492(11) 1 calc R U P F 1
N7S N 0.7343(5) 0.4791(3) 0.7202(6) 0.063(3) Uani 0.508(11) 1 d . . P F 2
C13S C 0.7950(6) 0.4741(3) 0.7373(5) 0.050(3) Uani 0.508(11) 1 d . . P F 2
C14S C 0.8678(9) 0.4678(5) 0.7563(9) 0.069(4) Uani 0.508(11) 1 d . . P F 2
H14A H 0.8919 0.4450 0.7287 0.104 Uiso 0.508(11) 1 calc R U P F 2
H14B H 0.8687 0.4562 0.7996 0.104 Uiso 0.508(11) 1 calc R U P F 2
H14C H 0.8940 0.4979 0.7541 0.104 Uiso 0.508(11) 1 calc R U P F 2
N8S N 0.7249(3) 0.46412(17) 0.5203(3) 0.0668(13) Uani 1 1 d . . . . .
C17S C 0.7571(3) 0.44118(18) 0.5561(2) 0.0498(11) Uani 1 1 d . . . . .
C18S C 0.7968(4) 0.4126(2) 0.5997(3) 0.0645(15) Uani 1 1 d . . . . .
H18C H 0.7936 0.3796 0.5869 0.097 Uiso 1 1 calc R U . . .
H18D H 0.7756 0.4163 0.6416 0.097 Uiso 1 1 calc R U . . .
H18E H 0.8486 0.4223 0.6004 0.097 Uiso 1 1 calc R U . . .
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_1
_geom_angle_site_symmetry_3
C1 N1 C5 120.8(3) . .
C1 N1 C38 120.0(3) . .
C5 N1 C38 119.0(3) . .
C12 N2 C12 120.8(5) . 3_655
C12 N2 C13 119.3(2) . .
C12 N2 C13 119.3(2) 3_655 .
C19 N3 C18 120.4(2) . .
C19 N3 C18 120.4(2) 3_655 .
C19 N3 C19 119.0(5) . 3_655
C28 N4 C29 120.3(3) . .
C28 N4 C31 119.2(3) . .
C29 N4 C31 120.3(3) . .
N1 C1 H1 120.0 . .
N1 C1 C2 120.1(3) . .
C2 C1 H1 120.0 . .
C1 C2 H2 119.7 . .
C1 C2 C3 120.6(3) . .
C3 C2 H2 119.7 . .
C2 C3 C4 117.2(3) . .
C2 C3 C6 120.3(3) . .
C4 C3 C6 122.5(3) . .
C3 C4 H4 119.7 . .
C5 C4 C3 120.5(3) . .
C5 C4 H4 119.7 . .
N1 C5 C4 120.9(3) . .
N1 C5 H5 119.6 . .
C4 C5 H5 119.6 . .
C7 C6 C3 120.6(3) . .
C7 C6 C8 118.9(3) . .
C8 C6 C3 120.5(3) . .
C6 C7 C6 121.4(5) . 3_655
C6 C7 H7 119.3 3_655 .
C6 C7 H7 119.3 . .
C6 C8 H8 119.5 . .
C9 C8 C6 120.9(3) . .
C9 C8 H8 119.5 . .
C8 C9 C8 119.0(4) 3_655 .
C8 C9 C10 120.5(2) 3_655 .
C8 C9 C10 120.5(2) . .
C11 C10 C9 121.9(2) . .
C11 C10 C9 121.9(2) 3_655 .
C11 C10 C11 116.2(5) . 3_655
C10 C11 H11 119.6 . .
C12 C11 C10 120.8(3) . .
C12 C11 H11 119.6 . .
N2 C12 C11 120.5(3) . .
N2 C12 H12 119.8 . .
C11 C12 H12 119.8 . .
N2 C13 H13A 109.9 . .
N2 C13 H13B 109.9 . .
N2 C13 C14 109.0(4) . .
H13A C13 H13B 108.3 . .
C14 C13 H13A 109.9 . .
C14 C13 H13B 109.9 . .
C15 C14 C13 120.6(3) 3_655 .
C15 C14 C13 120.6(3) . .
C15 C14 C15 118.6(5) . 3_655
C14 C15 H15 119.6 . .
C16 C15 C14 120.9(4) 3_655 .
C16 C15 H15 119.6 3_655 .
C15 C16 H16 119.9 3_655 .
C15 C16 C17 120.3(4) 3_655 .
C17 C16 H16 119.9 . .
C16 C17 C16 119.1(5) . 3_655
C16 C17 C18 120.4(3) 3_655 .
C16 C17 C18 120.4(3) . .
N3 C18 C17 110.3(4) . .
N3 C18 H18A 109.6 . .
N3 C18 H18B 109.6 . .
C17 C18 H18A 109.6 . .
C17 C18 H18B 109.6 . .
H18A C18 H18B 108.1 . .
N3 C19 H19 119.1 . .
N3 C19 C20 121.8(4) . .
C20 C19 H19 119.1 . .
C19 C20 H20 119.8 . .
C19 C20 C21 120.5(4) . .
C21 C20 H20 119.8 . .
C20 C21 C20 116.2(5) 3_655 .
C20 C21 C22 121.9(2) 3_655 .
C20 C21 C22 121.9(2) . .
C23 C22 C21 120.3(2) 3_655 .
C23 C22 C21 120.3(2) . .
C23 C22 C23 119.4(4) 3_655 .
C22 C23 H23 119.8 . .
C22 C23 C24 120.4(3) . .
C24 C23 H23 119.8 . .
C23 C24 C26 120.2(3) . .
C25 C24 C23 119.4(3) . .
C25 C24 C26 120.4(3) . .
C24 C25 C24 121.1(5) . 3_655
C24 C25 H25 119.5 . .
C24 C25 H25 119.5 3_655 .
C27 C26 C24 121.5(3) . .
C30 C26 C24 121.2(3) . .
C30 C26 C27 117.3(3) . .
C26 C27 H27 120.0 . .
C28 C27 C26 120.0(3) . .
C28 C27 H27 120.0 . .
N4 C28 C27 121.1(3) . .
N4 C28 H28 119.4 . .
C27 C28 H28 119.4 . .
N4 C29 H29 120.0 . .
N4 C29 C30 120.1(3) . .
C30 C29 H29 120.0 . .
C26 C30 H30 119.4 . .
C29 C30 C26 121.1(3) . .
C29 C30 H30 119.4 . .
N4 C31 H31A 110.1 . .
N4 C31 H31B 110.1 . .
N4 C31 C32 108.1(3) . .
H31A C31 H31B 108.4 . .
C32 C31 H31A 110.1 . .
C32 C31 H31B 110.1 . .
C33 C32 C31 119.5(3) . .
C37 C32 C31 121.3(4) . .
C37 C32 C33 119.1(4) . .
C32 C33 H33 119.8 . .
C34 C33 C32 120.4(4) . .
C34 C33 H33 119.8 . .
C33 C34 H34 119.8 . .
C33 C34 C35 120.4(4) . .
C35 C34 H34 119.8 . .
C34 C35 C38 119.9(3) . .
C36 C35 C34 118.6(4) . .
C36 C35 C38 121.3(4) . .
C35 C36 H36 119.6 . .
C35 C36 C37 120.8(4) . .
C37 C36 H36 119.6 . .
C32 C37 C36 120.6(4) . .
C32 C37 H37 119.7 . .
C36 C37 H37 119.7 . .
N1 C38 C35 107.6(3) . .
N1 C38 H38A 110.2 . .
N1 C38 H38B 110.2 . .
C35 C38 H38A 110.2 . .
C35 C38 H38B 110.2 . .
H38A C38 H38B 108.5 . .
C42 C41 H41 119.9 . .
C42 C41 C46 120.1(11) . .
C46 C41 H41 119.9 . .
C41 C42 H42 120.5 . .
C41 C42 C43 118.9(9) . .
C43 C42 H42 120.5 . .
C42 C43 H43 119.7 . .
C44 C43 C42 120.6(10) . .
C44 C43 H43 119.7 . .
C43 C44 H44 119.9 . .
C43 C44 C45 120.2(10) . .
C45 C44 H44 119.9 . .
C44 C45 C50 122.1(8) . .
C46 C45 C44 120.1(9) . .
C46 C45 C50 117.8(8) . .
C45 C46 C41 119.9(10) . .
C45 C46 C47 123.5(10) . .
C47 C46 C41 116.6(12) . .
C46 C47 H47 120.5 . .
C48 C47 C46 118.9(9) . .
C48 C47 H47 120.5 . .
C47 C48 H48 120.7 . .
C47 C48 C49 118.6(11) . .
C49 C48 H48 120.7 . .
C50 C49 C48 120.4(9) . .
C50 C49 C54 120.6(8) . .
C54 C49 C48 118.9(9) . .
C45 C50 C51 119.5(9) . .
C49 C50 C45 120.6(7) . .
C49 C50 C51 119.9(9) . .
C50 C51 H51 120.2 . .
C52 C51 C50 119.5(10) . .
C52 C51 H51 120.2 . .
C51 C52 H52 119.5 . .
C51 C52 C53 120.9(9) . .
C53 C52 H52 119.5 . .
C52 C53 C54 120.0(9) . .
C58 C53 C52 119.3(11) . .
C58 C53 C54 120.6(9) . .
C53 C54 C49 118.9(8) . .
C53 C54 C55 118.3(9) . .
C55 C54 C49 122.8(9) . .
C54 C55 H55 119.7 . .
C56 C55 C54 120.5(10) . .
C56 C55 H55 119.7 . .
C55 C56 H56 119.7 . .
C57 C56 C55 120.5(11) . .
C57 C56 H56 119.7 . .
C56 C57 H57 120.4 . .
C56 C57 C58 119.1(10) . .
C58 C57 H57 120.4 . .
C53 C58 C57 120.9(10) . .
C53 C58 H58 119.5 . .
C57 C58 H58 119.5 . .
F1 P1 F6 90.27(17) . .
F2 P1 F1 91.4(2) . .
F2 P1 F3 90.3(2) . .
F2 P1 F4 178.27(18) . .
F2 P1 F6 88.88(17) . .
F3 P1 F1 178.02(18) . .
F3 P1 F4 89.45(18) . .
F3 P1 F6 88.70(16) . .
F4 P1 F1 88.85(18) . .
F4 P1 F6 89.41(16) . .
F5 P1 F1 89.92(16) . .
F5 P1 F2 90.08(17) . .
F5 P1 F3 91.14(16) . .
F5 P1 F4 91.63(16) . .
F5 P1 F6 178.95(18) . .
F7 P2 F10 90.14(15) . .
F7 P2 F12 90.13(14) . .
F8 P2 F7 89.36(15) . .
F8 P2 F9 90.26(15) . .
F8 P2 F10 178.50(17) . .
F8 P2 F11 90.65(14) . .
F8 P2 F12 90.03(15) . .
F9 P2 F7 179.29(16) . .
F9 P2 F10 90.22(16) . .
F9 P2 F12 89.28(14) . .
F10 P2 F12 88.55(15) . .
F11 P2 F7 89.86(14) . .
F11 P2 F9 90.74(14) . .
F11 P2 F10 90.76(15) . .
F11 P2 F12 179.31(17) . .
F13 P3 F14 179.5(3) . .
F13 P3 F15 91.72(19) . 3_755
F13 P3 F15 91.72(19) . .
F13 P3 F16 89.73(18) . 3_755
F13 P3 F16 89.73(18) . .
F15 P3 F14 88.64(18) 3_755 .
F15 P3 F14 88.64(18) . .
F15 P3 F15 92.1(3) 3_755 .
F16 P3 F14 89.91(16) 3_755 .
F16 P3 F14 89.91(16) . .
F16 P3 F15 88.49(18) . .
F16 P3 F15 178.4(2) 3_755 .
F16 P3 F15 88.50(18) 3_755 3_755
F16 P3 F15 178.4(2) . 3_755
F16 P3 F16 90.9(2) . 3_755
F17 P4 F18 179.5(4) . .
F17 P4 F19 90.4(3) . 3_755
F17 P4 F19 90.4(3) . .
F17 P4 F20 92.2(3) . .
F17 P4 F20 92.2(3) . 3_755
F19 P4 F18 90.0(2) . .
F19 P4 F18 90.0(2) 3_755 .
F19 P4 F19 90.5(3) 3_755 .
F20 P4 F18 87.5(2) . .
F20 P4 F18 87.5(2) 3_755 .
F20 P4 F19 87.8(2) . .
F20 P4 F19 177.0(3) . 3_755
F20 P4 F19 87.8(2) 3_755 3_755
F20 P4 F19 177.0(3) 3_755 .
F20 P4 F20 93.7(4) 3_755 .
N1S C1S C2S 179.6(8) . .
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 . .
N2S C3S C4S 179.4(7) . .
C3S C4S H4SA 109.5 . .
C3S C4S H4SB 109.5 . .
C3S C4S H4SC 109.5 . .
H4SA C4S H4SB 109.5 . .
H4SA C4S H4SC 109.5 . .
H4SB C4S H4SC 109.5 . .
N3S C5S C6S 178.1(17) . .
C5S C6S H6SA 109.5 . .
C5S C6S H6SB 109.5 . .
C5S C6S H6SC 109.5 . .
H6SA C6S H6SB 109.5 . .
H6SA C6S H6SC 109.5 . .
H6SB C6S H6SC 109.5 . .
N4S C7S C8S 179.0(13) . .
C7S C8S H8SA 109.5 . .
C7S C8S H8SB 109.5 . .
C7S C8S H8SC 109.5 . .
H8SA C8S H8SB 109.5 . .
H8SA C8S H8SC 109.5 . .
H8SB C8S H8SC 109.5 . .
N5S C9S C10S 178.7(10) . .
C9S C10S H10A 109.5 . .
C9S C10S H10B 109.5 . .
C9S C10S H10C 109.5 . .
H10A C10S H10B 109.5 . .
H10A C10S H10C 109.5 . .
H10B C10S H10C 109.5 . .
N6S C11S C12S 178.6(15) . .
C11S C12S H12A 109.5 . .
C11S C12S H12B 109.5 . .
C11S C12S H12C 109.5 . .
H12A C12S H12B 109.5 . .
H12A C12S H12C 109.5 . .
H12B C12S H12C 109.5 . .
N7S C13S C14S 178.8(13) . .
C13S C14S H14A 109.5 . .
C13S C14S H14B 109.5 . .
C13S C14S H14C 109.5 . .
H14A C14S H14B 109.5 . .
H14A C14S H14C 109.5 . .
H14B C14S H14C 109.5 . .
N8S C17S C18S 179.4(6) . .
C17S C18S H18C 109.5 . .
C17S C18S H18D 109.5 . .
C17S C18S H18E 109.5 . .
H18C C18S H18D 109.5 . .
H18C C18S H18E 109.5 . .
H18D C18S H18E 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C1 1.345(5) .
N1 C5 1.349(5) .
N1 C38 1.501(4) .
N2 C12 1.338(4) .
N2 C12 1.338(4) 3_655
N2 C13 1.501(7) .
N3 C18 1.496(6) .
N3 C19 1.346(5) .
N3 C19 1.346(5) 3_655
N4 C28 1.354(5) .
N4 C29 1.361(5) .
N4 C31 1.498(5) .
C1 H1 0.9500 .
C1 C2 1.383(5) .
C2 H2 0.9500 .
C2 C3 1.393(5) .
C3 C4 1.400(5) .
C3 C6 1.480(5) .
C4 H4 0.9500 .
C4 C5 1.361(6) .
C5 H5 0.9500 .
C6 C7 1.392(4) .
C6 C8 1.403(5) .
C7 C6 1.392(4) 3_655
C7 H7 0.9500 .
C8 H8 0.9500 .
C8 C9 1.398(4) .
C9 C8 1.398(4) 3_655
C9 C10 1.493(7) .
C10 C11 1.397(4) .
C10 C11 1.397(4) 3_655
C11 H11 0.9500 .
C11 C12 1.372(6) .
C12 H12 0.9500 .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C13 C14 1.504(8) .
C14 C15 1.387(5) 3_655
C14 C15 1.387(5) .
C15 H15 0.9500 .
C15 C16 1.376(6) 3_655
C16 C15 1.376(6) 3_655
C16 H16 0.9500 .
C16 C17 1.388(5) .
C17 C16 1.388(5) 3_655
C17 C18 1.504(8) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 H19 0.9500 .
C19 C20 1.373(6) .
C20 H20 0.9500 .
C20 C21 1.404(5) .
C21 C20 1.404(5) 3_655
C21 C22 1.488(7) .
C22 C23 1.396(4) .
C22 C23 1.396(4) 3_655
C23 H23 0.9500 .
C23 C24 1.403(5) .
C24 C25 1.386(4) .
C24 C26 1.479(5) .
C25 C24 1.386(4) 3_655
C25 H25 0.9500 .
C26 C27 1.402(5) .
C26 C30 1.400(5) .
C27 H27 0.9500 .
C27 C28 1.373(6) .
C28 H28 0.9500 .
C29 H29 0.9500 .
C29 C30 1.368(5) .
C30 H30 0.9500 .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C31 C32 1.514(5) .
C32 C33 1.386(6) .
C32 C37 1.369(6) .
C33 H33 0.9500 .
C33 C34 1.383(6) .
C34 H34 0.9500 .
C34 C35 1.394(5) .
C35 C36 1.371(6) .
C35 C38 1.513(5) .
C36 H36 0.9500 .
C36 C37 1.392(6) .
C37 H37 0.9500 .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C41 H41 0.9500 .
C41 C42 1.399(16) .
C41 C46 1.416(16) .
C42 H42 0.9500 .
C42 C43 1.410(16) .
C43 H43 0.9500 .
C43 C44 1.389(14) .
C44 H44 0.9500 .
C44 C45 1.398(13) .
C45 C46 1.387(14) .
C45 C50 1.422(12) .
C46 C47 1.410(13) .
C47 H47 0.9500 .
C47 C48 1.398(15) .
C48 H48 0.9500 .
C48 C49 1.458(14) .
C49 C50 1.390(10) .
C49 C54 1.438(12) .
C50 C51 1.428(12) .
C51 H51 0.9500 .
C51 C52 1.403(14) .
C52 H52 0.9500 .
C52 C53 1.407(13) .
C53 C54 1.412(13) .
C53 C58 1.401(14) .
C54 C55 1.428(12) .
C55 H55 0.9500 .
C55 C56 1.407(15) .
C56 H56 0.9500 .
C56 C57 1.401(17) .
C57 H57 0.9500 .
C57 C58 1.410(15) .
C58 H58 0.9500 .
P1 F1 1.596(3) .
P1 F2 1.586(3) .
P1 F3 1.592(3) .
P1 F4 1.596(3) .
P1 F5 1.586(3) .
P1 F6 1.619(3) .
P2 F7 1.603(3) .
P2 F8 1.590(3) .
P2 F9 1.601(3) .
P2 F10 1.604(3) .
P2 F11 1.596(2) .
P2 F12 1.608(3) .
P3 F13 1.588(4) .
P3 F14 1.596(4) .
P3 F15 1.595(3) 3_755
P3 F15 1.595(3) .
P3 F16 1.594(3) .
P3 F16 1.594(3) 3_755
P4 F17 1.560(5) .
P4 F18 1.614(4) .
P4 F19 1.591(4) 3_755
P4 F19 1.591(3) .
P4 F20 1.585(4) 3_755
P4 F20 1.585(4) .
N1S C1S 1.145(9) .
C1S C2S 1.451(10) .
C2S H2SA 0.9800 .
C2S H2SB 0.9800 .
C2S H2SC 0.9800 .
N2S C3S 1.130(8) .
C3S C4S 1.463(9) .
C4S H4SA 0.9800 .
C4S H4SB 0.9800 .
C4S H4SC 0.9800 .
N3S C5S 1.151(19) .
C5S C6S 1.49(2) .
C6S H6SA 0.9800 .
C6S H6SB 0.9800 .
C6S H6SC 0.9800 .
N4S C7S 1.161(17) .
C7S C8S 1.384(15) .
C8S H8SA 0.9800 .
C8S H8SB 0.9800 .
C8S H8SC 0.9800 .
N5S C9S 1.121(9) .
C9S C10S 1.486(10) .
C10S H10A 0.9800 .
C10S H10B 0.9800 .
C10S H10C 0.9800 .
N6S C11S 1.128(17) .
C11S C12S 1.44(2) .
C12S H12A 0.9800 .
C12S H12B 0.9800 .
C12S H12C 0.9800 .
N7S C13S 1.168(15) .
C13S C14S 1.39(2) .
C14S H14A 0.9800 .
C14S H14B 0.9800 .
C14S H14C 0.9800 .
N8S C17S 1.163(7) .
C17S C18S 1.430(8) .
C18S H18C 0.9800 .
C18S H18D 0.9800 .
C18S H18E 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
N1 C1 C2 C3 -0.4(6) . .
N2 C13 C14 C15 87.9(4) . .
N2 C13 C14 C15 -87.9(4) . 3_655
N3 C19 C20 C21 0.9(7) . .
N4 C29 C30 C26 -1.1(6) . .
N4 C31 C32 C33 69.0(4) . .
N4 C31 C32 C37 -106.7(4) . .
C1 N1 C5 C4 -2.1(6) . .
C1 N1 C38 C35 103.0(4) . .
C1 C2 C3 C4 -1.4(6) . .
C1 C2 C3 C6 177.5(3) . .
C2 C3 C4 C5 1.4(6) . .
C2 C3 C6 C7 -23.1(6) . .
C2 C3 C6 C8 158.9(4) . .
C3 C4 C5 N1 0.2(6) . .
C3 C6 C7 C6 179.9(3) . 3_655
C3 C6 C8 C9 179.2(4) . .
C4 C3 C6 C7 155.6(4) . .
C4 C3 C6 C8 -22.3(5) . .
C5 N1 C1 C2 2.1(6) . .
C5 N1 C38 C35 -71.8(4) . .
C6 C3 C4 C5 -177.4(3) . .
C6 C8 C9 C8 -0.4(7) . 3_655
C6 C8 C9 C10 -177.0(4) . .
C7 C6 C8 C9 1.2(6) . .
C8 C6 C7 C6 -2.1(7) . 3_655
C8 C9 C10 C11 0.9(7) 3_655 3_655
C8 C9 C10 C11 -0.9(7) . .
C8 C9 C10 C11 177.5(4) . 3_655
C8 C9 C10 C11 -177.5(4) 3_655 .
C9 C10 C11 C12 171.9(4) . .
C10 C11 C12 N2 2.1(7) . .
C11 C10 C11 C12 -6.5(8) 3_655 .
C12 N2 C12 C11 2.8(8) 3_655 .
C12 N2 C13 C14 -85.5(4) 3_655 .
C12 N2 C13 C14 85.5(4) . .
C13 N2 C12 C11 -168.1(4) . .
C13 C14 C15 C16 -174.3(4) . 3_655
C15 C14 C15 C16 1.6(7) 3_655 3_655
C15 C16 C17 C16 2.3(7) 3_655 3_655
C15 C16 C17 C18 -176.2(4) 3_655 .
C16 C17 C18 N3 89.3(4) . .
C16 C17 C18 N3 -89.3(4) 3_655 .
C18 N3 C19 C20 -171.9(5) . .
C19 N3 C18 C17 87.5(4) . .
C19 N3 C18 C17 -87.5(4) 3_655 .
C19 N3 C19 C20 3.1(9) 3_655 .
C19 C20 C21 C20 -4.7(8) . 3_655
C19 C20 C21 C22 173.6(4) . .
C20 C21 C22 C23 -177.4(4) . .
C20 C21 C22 C23 0.8(7) 3_655 .
C20 C21 C22 C23 -0.8(7) . 3_655
C20 C21 C22 C23 177.4(4) 3_655 3_655
C21 C22 C23 C24 176.3(4) . .
C22 C23 C24 C25 -0.1(6) . .
C22 C23 C24 C26 -177.3(3) . .
C23 C22 C23 C24 -0.2(7) 3_655 .
C23 C24 C25 C24 0.5(7) . 3_655
C23 C24 C26 C27 21.8(5) . .
C23 C24 C26 C30 -160.5(3) . .
C24 C26 C27 C28 175.2(3) . .
C24 C26 C30 C29 -174.6(3) . .
C25 C24 C26 C27 -155.3(4) . .
C25 C24 C26 C30 22.4(5) . .
C26 C24 C25 C24 177.6(3) . 3_655
C26 C27 C28 N4 -0.2(6) . .
C27 C26 C30 C29 3.2(5) . .
C28 N4 C29 C30 -1.7(5) . .
C28 N4 C31 C32 65.3(4) . .
C29 N4 C28 C27 2.4(6) . .
C29 N4 C31 C32 -109.5(4) . .
C30 C26 C27 C28 -2.5(6) . .
C31 N4 C28 C27 -172.4(4) . .
C31 N4 C29 C30 173.0(3) . .
C31 C32 C33 C34 -172.9(4) . .
C31 C32 C37 C36 172.8(5) . .
C32 C33 C34 C35 0.3(6) . .
C33 C32 C37 C36 -2.9(7) . .
C33 C34 C35 C36 -3.2(6) . .
C33 C34 C35 C38 172.6(3) . .
C34 C35 C36 C37 3.1(7) . .
C34 C35 C38 N1 -67.4(4) . .
C35 C36 C37 C32 -0.1(9) . .
C36 C35 C38 N1 108.3(4) . .
C37 C32 C33 C34 2.8(6) . .
C38 N1 C1 C2 -172.7(3) . .
C38 N1 C5 C4 172.8(4) . .
C38 C35 C36 C37 -172.6(5) . .
C41 C42 C43 C44 -3(3) . .
C41 C46 C47 C48 179(3) . .
C42 C41 C46 C45 3(5) . .
C42 C41 C46 C47 -177(3) . .
C42 C43 C44 C45 5(5) . .
C43 C44 C45 C46 -3(3) . .
C43 C44 C45 C50 178(2) . .
C44 C45 C46 C41 -1(3) . .
C44 C45 C46 C47 178(2) . .
C44 C45 C50 C49 -178.6(16) . .
C44 C45 C50 C51 1(3) . .
C45 C46 C47 C48 0(3) . .
C45 C50 C51 C52 180(2) . .
C46 C41 C42 C43 -1(3) . .
C46 C45 C50 C49 1.8(15) . .
C46 C45 C50 C51 -178(2) . .
C46 C47 C48 C49 3(4) . .
C47 C48 C49 C50 -3(4) . .
C47 C48 C49 C54 176(2) . .
C48 C49 C50 C45 1(2) . .
C48 C49 C50 C51 -179.2(8) . .
C48 C49 C54 C53 179(2) . .
C48 C49 C54 C55 -1(3) . .
C49 C50 C51 C52 0(4) . .
C49 C54 C55 C56 -179(2) . .
C50 C45 C46 C41 178(2) . .
C50 C45 C46 C47 -2(2) . .
C50 C49 C54 C53 -2.1(17) . .
C50 C49 C54 C55 178.1(13) . .
C50 C51 C52 C53 0(4) . .
C51 C52 C53 C54 -1(3) . .
C51 C52 C53 C58 -178(3) . .
C52 C53 C54 C49 2(2) . .
C52 C53 C54 C55 -178.4(13) . .
C52 C53 C58 C57 177(2) . .
C53 C54 C55 C56 2(3) . .
C54 C49 C50 C45 -178.6(10) . .
C54 C49 C50 C51 1(2) . .
C54 C53 C58 C57 -1(4) . .
C54 C55 C56 C57 -1(5) . .
C55 C56 C57 C58 0(3) . .
C56 C57 C58 C53 1(3) . .
C58 C53 C54 C49 179(2) . .
C58 C53 C54 C55 -1(3) . .
