#------------------------------------------------------------------------------
#$Date: 2016-03-22 21:44:41 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179024 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/22/4122289.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_4122289
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, C4 H6 N2, 6(F6 P)'
_chemical_formula_sum            'C70 H60 F36 N8 P6'
_chemical_formula_weight         1883.08
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2013-05-13
_audit_creation_method
;
  Olex2 1.2
  (compiled 2013.04.25 svn.r2679, GUI svn.r4466)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.0422(7)
_cell_length_b                   28.4947(14)
_cell_length_c                   21.5301(7)
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      27.303
_cell_measurement_theta_min      2.422
_cell_volume                     11068.8(8)
_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
;
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            183299
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.66
_diffrn_reflns_theta_min         0.71
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.192
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6505
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0874 before and 0.0658 after correction.
The Ratio of minimum to maximum transmission is 0.8725.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            '? light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_description       block
_exptl_crystal_F_000             3800
_exptl_crystal_size_max          0.434
_exptl_crystal_size_mid          0.343
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.00025(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.406
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         6811
_refine_ls_number_restraints     93
_refine_ls_restrained_S_all      1.799
_refine_ls_R_factor_all          0.1150
_refine_ls_R_factor_gt           0.0954
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3324
_refine_ls_wR_factor_ref         0.3527
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4642
_reflns_number_total             6811
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja5041557_si_003.cif
_cod_data_source_block           cmcm_2
_cod_database_code               4122289
#BEGIN Tags that were not found in dictionaries:
_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
 F25-F21A \\sim F25-F23A \\sim F25-F25A_$1 \\sim F25-F25A \\sim F21A-F22A \\sim F21A-F25A_$1 -
 F21A-F25A \\sim F22A-F23A \\sim F22A-F25A_$1 \\sim F22A-F25A \\sim F23A-F25A_$1 \\sim F23A-F25A -
 F25A_$1-F25A
 with sigma of 0.04
 P2A-F25 \\sim P2A-F21A \\sim P2A-F22A \\sim P2A-F23A \\sim P2A-F25A_$1 \\sim P2A-F25A
 with sigma of 0.02
3. Others
 Sof(F25A)=1-FVAR(1)
 Sof(F25)=Sof(P2A)=Sof(F21A)=Sof(F22A)=Sof(F23A)=0.5*(1-FVAR(2))
 Sof(P2)=Sof(F21)=Sof(F23)=0.5*FVAR(2)
 Sof(F22)=Sof(F24)=FVAR(1)
 Fixed Sof: H3A(0.5) H3B(0.5) H20A(0.5) H20B(0.5) H20C(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C16(H16A,H16B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C5(H5), C8(H8), C10(H10), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C19(H19)
4.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C)
;
_shelx_estimated_absorpt_t_max   0.943
_shelx_estimated_absorpt_t_min   0.921
_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           2013-3
#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+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, 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
C1 C -0.0660(2) 0.69714(11) 0.21815(17) 0.0696(8) Uani 1 1 d . . . . .
H1 H -0.1117 0.6973 0.1962 0.083 Uiso 1 1 calc R U . . .
C2 C 0.0000 0.69690(12) 0.1857(2) 0.0643(11) Uani 1 2 d S T P . .
C3 C 0.0000 0.69261(13) 0.1150(2) 0.0648(11) Uani 1 2 d S T P . .
H3A H -0.0445 0.7082 0.0977 0.078 Uiso 0.5 1 calc R U P . .
H3B H 0.0445 0.7082 0.0977 0.078 Uiso 0.5 1 calc R U P . .
C4 C -0.0640(2) 0.61894(11) 0.09209(18) 0.0715(9) Uani 1 1 d . . . . .
H4 H -0.1093 0.6359 0.0937 0.086 Uiso 1 1 calc R U . . .
C5 C -0.0654(2) 0.57102(10) 0.08368(18) 0.0704(9) Uani 1 1 d . . . . .
H5 H -0.1115 0.5553 0.0788 0.084 Uiso 1 1 calc R U . . .
C6 C 0.0000 0.54558(12) 0.08236(16) 0.0524(9) Uani 1 2 d S T P . .
C7 C 0.0000 0.49335(12) 0.07989(16) 0.0485(8) Uani 1 2 d S T P . .
C8 C 0.06604(16) 0.46879(9) 0.08021(12) 0.0505(6) Uani 1 1 d . . . . .
H8 H 0.1116 0.4855 0.0794 0.061 Uiso 1 1 calc R U . . .
C9 C 0.06666(16) 0.41988(9) 0.08176(12) 0.0518(6) Uani 1 1 d . . . . .
C10 C 0.0000 0.39581(13) 0.08295(17) 0.0530(9) Uani 1 2 d S T P . .
H10 H 0.0000 0.3625 0.0846 0.064 Uiso 1 2 calc R U P . .
C11 C 0.13757(17) 0.39342(9) 0.08510(12) 0.0533(7) Uani 1 1 d . . . . .
C12 C 0.20262(19) 0.41410(10) 0.10823(15) 0.0611(7) Uani 1 1 d . . . . .
H12 H 0.2029 0.4465 0.1189 0.073 Uiso 1 1 calc R U . . .
C13 C 0.26509(18) 0.38814(11) 0.11549(16) 0.0626(7) Uani 1 1 d . . . . .
H13 H 0.3087 0.4024 0.1315 0.075 Uiso 1 1 calc R U . . .
C14 C 0.20664(19) 0.32175(11) 0.07616(15) 0.0627(7) Uani 1 1 d . . . . .
H14 H 0.2087 0.2896 0.0647 0.075 Uiso 1 1 calc R U . . .
C15 C 0.14186(18) 0.34643(11) 0.06749(16) 0.0640(8) Uani 1 1 d . . . . .
H15 H 0.1000 0.3314 0.0495 0.077 Uiso 1 1 calc R U . . .
C16 C 0.33297(16) 0.31344(11) 0.11520(13) 0.0571(7) Uani 1 1 d . . . . .
H16A H 0.3779 0.3288 0.0984 0.068 Uiso 1 1 calc R U . . .
H16B H 0.3288 0.2818 0.0966 0.068 Uiso 1 1 calc R U . . .
C17 C 0.28606(19) 0.28494(11) 0.21785(14) 0.0648(8) Uani 1 1 d . . . . .
H17 H 0.2495 0.2675 0.1960 0.078 Uiso 1 1 calc R U . . .
C18 C 0.33812(17) 0.30974(10) 0.18551(13) 0.0561(7) Uani 1 1 d . . . . .
C19 C 0.3936(2) 0.33253(17) 0.21809(17) 0.0861(12) Uani 1 1 d . . . . .
H19 H 0.4319 0.3483 0.1962 0.103 Uiso 1 1 calc R U . . .
N1 N 0.0000 0.64203(11) 0.09800(17) 0.0597(9) Uani 1 2 d S T P . .
N2 N 0.26561(13) 0.34196(9) 0.09996(11) 0.0541(6) Uani 1 1 d . . . . .
C20 C 0.0000 0.1905(2) 0.0719(3) 0.0923(17) Uani 1 2 d S T P . .
H20A H -0.0255 0.1691 0.0434 0.138 Uiso 0.5 1 calc R U P A -1
H20B H -0.0257 0.1907 0.1120 0.138 Uiso 0.5 1 calc R U P A -1
H20C H 0.0512 0.1799 0.0778 0.138 Uiso 0.5 1 calc R U P A -1
C21 C 0.0000 0.23793(19) 0.0458(3) 0.0744(13) Uani 1 2 d S T P . .
N3 N 0.0000 0.27479(16) 0.0249(2) 0.0824(12) Uani 1 2 d S T P . .
P1 P 0.22683(5) 0.17271(3) 0.08909(5) 0.0705(4) Uani 1 1 d . . . . .
F11 F 0.29471(14) 0.20387(9) 0.06773(12) 0.0935(7) Uani 1 1 d . . . . .
F12 F 0.16027(14) 0.14059(8) 0.11160(13) 0.0935(7) Uani 1 1 d . . . . .
F13 F 0.18285(13) 0.18628(11) 0.02805(10) 0.0999(8) Uani 1 1 d . . . . .
F14 F 0.19028(13) 0.21613(8) 0.12282(11) 0.0873(7) Uani 1 1 d . . . . .
F15 F 0.27157(15) 0.15902(14) 0.14926(13) 0.1220(11) Uani 1 1 d . . . . .
F16 F 0.26365(15) 0.13013(8) 0.05169(16) 0.1026(8) Uani 1 1 d . . . . .
P2 P 0.0000 0.0906(3) 0.5679(3) 0.0699(13) Uani 0.576(10) 2 d S T P B 1
F21 F 0.0000 0.1439(3) 0.5914(5) 0.0693(18) Uani 0.576(10) 2 d S T P B 1
F22 F 0.0629(3) 0.0747(3) 0.6174(3) 0.0930(19) Uani 0.576(10) 1 d . . P B 1
F23 F 0.0000 0.0396(3) 0.5374(4) 0.101(3) Uani 0.576(10) 2 d S T P B 1
F24 F 0.0677(4) 0.10606(19) 0.5252(3) 0.124(3) Uani 0.576(10) 1 d . . P B 1
F25 F 0.0000 0.0857(4) 0.5065(4) 0.138(5) Uani 0.424(10) 2 d DS T P B 2
P2A P 0.0000 0.0821(4) 0.5786(5) 0.098(4) Uani 0.424(10) 2 d DS T P B 2
F21A F 0.0000 0.1362(5) 0.5782(9) 0.147(10) Uani 0.424(10) 2 d DS T P B 2
F22A F 0.0000 0.0841(6) 0.6501(6) 0.31(2) Uani 0.424(10) 2 d DS T P B 2
F23A F 0.0000 0.0291(5) 0.5740(8) 0.161(7) Uani 0.424(10) 2 d DS T P B 2
F25A F -0.0782(5) 0.0828(4) 0.5833(7) 0.270(14) Uani 0.424(10) 1 d D . P B 2
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'
F F 0.0171 0.0103 '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'
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
C1 C1 H1 119.8 10_556 .
C1 C1 C2 120.4(2) 10_556 .
C2 C1 H1 119.8 . .
C1 C2 C1 119.2(5) . 12
C1 C2 C3 120.3(2) . .
C1 C2 C3 120.3(2) 12 .
C2 C3 H3A 109.9 . .
C2 C3 H3B 109.9 . .
H3A C3 H3B 108.3 . .
N1 C3 C2 108.9(3) . .
N1 C3 H3A 109.9 . .
N1 C3 H3B 109.9 . .
C5 C4 H4 119.4 . .
N1 C4 H4 119.4 . .
N1 C4 C5 121.2(3) . .
C4 C5 H5 119.8 . .
C4 C5 C6 120.3(3) . .
C6 C5 H5 119.8 . .
C5 C6 C5 116.9(4) 12 .
C5 C6 C7 121.57(18) 12 .
C5 C6 C7 121.57(18) . .
C8 C7 C6 120.40(16) 12 .
C8 C7 C6 120.39(16) . .
C8 C7 C8 119.1(3) . 12
C7 C8 H8 119.6 . .
C7 C8 C9 120.9(3) . .
C9 C8 H8 119.6 . .
C8 C9 C11 121.0(2) . .
C10 C9 C8 119.3(3) . .
C10 C9 C11 119.7(2) . .
C9 C10 C9 120.6(3) . 12
C9 C10 H10 119.7 . .
C9 C10 H10 119.7 12 .
C12 C11 C9 121.6(2) . .
C15 C11 C9 121.5(3) . .
C15 C11 C12 116.9(3) . .
C11 C12 H12 119.8 . .
C13 C12 C11 120.4(3) . .
C13 C12 H12 119.8 . .
C12 C13 H13 119.8 . .
N2 C13 C12 120.4(3) . .
N2 C13 H13 119.8 . .
C15 C14 H14 119.5 . .
N2 C14 H14 119.5 . .
N2 C14 C15 121.1(3) . .
C11 C15 H15 120.0 . .
C14 C15 C11 120.1(3) . .
C14 C15 H15 120.0 . .
H16A C16 H16B 108.5 . .
C18 C16 H16A 110.2 . .
C18 C16 H16B 110.2 . .
N2 C16 H16A 110.2 . .
N2 C16 H16B 110.2 . .
N2 C16 C18 107.8(2) . .
C17 C17 H17 119.7 10_556 .
C18 C17 C17 120.65(18) . 10_556
C18 C17 H17 119.7 . .
C17 C18 C16 120.1(3) . .
C17 C18 C19 118.8(3) . .
C19 C18 C16 121.1(3) . .
C18 C19 H19 119.8 . .
C19 C19 C18 120.45(19) 10_556 .
C19 C19 H19 119.8 10_556 .
C4 N1 C3 120.08(19) 12 .
C4 N1 C3 120.07(19) . .
C4 N1 C4 119.7(4) . 12
C13 N2 C16 118.5(2) . .
C14 N2 C13 121.0(3) . .
C14 N2 C16 120.3(3) . .
H20A C20 H20B 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C21 C20 H20A 109.5 . .
C21 C20 H20B 109.5 . .
C21 C20 H20C 109.5 . .
N3 C21 C20 179.4(6) . .
F11 P1 F12 178.42(15) . .
F11 P1 F13 90.55(15) . .
F11 P1 F16 87.59(14) . .
F12 P1 F16 91.76(14) . .
F13 P1 F12 90.87(14) . .
F13 P1 F16 88.61(17) . .
F14 P1 F11 90.98(13) . .
F14 P1 F12 89.73(13) . .
F14 P1 F13 88.91(14) . .
F14 P1 F16 177.12(16) . .
F15 P1 F11 88.93(15) . .
F15 P1 F12 89.64(15) . .
F15 P1 F13 179.20(18) . .
F15 P1 F14 91.70(18) . .
F15 P1 F16 90.8(2) . .
F21 P2 F22 93.2(5) . 12
F21 P2 F22 93.2(5) . .
F22 P2 F22 88.9(5) . 12
F23 P2 F21 174.1(7) . .
F23 P2 F22 91.0(5) . 12
F23 P2 F22 91.0(5) . .
F24 P2 F21 85.4(4) . .
F24 P2 F21 85.4(4) 12 .
F24 P2 F22 174.0(5) 12 .
F24 P2 F22 85.4(4) . .
F24 P2 F22 85.4(4) 12 12
F24 P2 F22 174.0(5) . 12
F24 P2 F23 90.8(4) . .
F24 P2 F23 90.8(4) 12 .
F24 P2 F24 100.3(7) 12 .
F21A P2A F25 85.9(9) . .
F22A P2A F25 174.1(10) . .
F22A P2A F21A 88.1(10) . .
F23A P2A F25 90.1(9) . .
F23A P2A F21A 176.0(11) . .
F23A P2A F22A 95.9(9) . .
F25A P2A F25 94.1(7) . .
F25A P2A F25 94.1(7) 12 .
F25A P2A F21A 89.2(6) . .
F25A P2A F21A 89.2(6) 12 .
F25A P2A F22A 85.8(7) . .
F25A P2A F22A 85.8(7) 12 .
F25A P2A F23A 91.1(6) . .
F25A P2A F23A 91.1(6) 12 .
F25A P2A F25A 171.5(14) 12 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C1 1.371(7) 10_556
C1 H1 0.9500 .
C1 C2 1.381(5) .
C2 C1 1.381(5) 12
C2 C3 1.527(7) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C3 N1 1.487(5) .
C4 H4 0.9500 .
C4 C5 1.378(4) .
C4 N1 1.335(4) .
C5 H5 0.9500 .
C5 C6 1.386(4) .
C6 C5 1.386(4) 12
C6 C7 1.489(5) .
C7 C8 1.382(3) .
C7 C8 1.382(3) 12
C8 H8 0.9500 .
C8 C9 1.394(4) .
C9 C10 1.385(3) .
C9 C11 1.487(4) .
C10 C9 1.385(3) 12
C10 H10 0.9500 .
C11 C12 1.404(4) .
C11 C15 1.394(4) .
C12 H12 0.9500 .
C12 C13 1.357(4) .
C13 H13 0.9500 .
C13 N2 1.358(4) .
C14 H14 0.9500 .
C14 C15 1.377(4) .
C14 N2 1.314(4) .
C15 H15 0.9500 .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C16 C18 1.520(4) .
C16 N2 1.499(3) .
C17 C17 1.384(6) 10_556
C17 H17 0.9500 .
C17 C18 1.366(4) .
C18 C19 1.384(5) .
C19 C19 1.374(7) 10_556
C19 H19 0.9500 .
N1 C4 1.335(4) 12
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C20 C21 1.464(8) .
C21 N3 1.143(7) .
P1 F11 1.581(2) .
P1 F12 1.586(2) .
P1 F13 1.583(2) .
P1 F14 1.579(3) .
P1 F15 1.575(3) .
P1 F16 1.600(3) .
P2 F21 1.600(11) .
P2 F22 1.622(7) .
P2 F22 1.622(7) 12
P2 F23 1.593(10) .
P2 F24 1.591(7) .
P2 F24 1.591(7) 12
F25 P2A 1.554(12) .
P2A F21A 1.543(14) .
P2A F22A 1.542(12) .
P2A F23A 1.513(13) .
P2A F25A 1.414(10) .
P2A F25A 1.414(10) 12
#BEGIN Loops that were not found in dictionaries:
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
1 -0.065 -0.176 -0.973 4135.0 608.9
#END Loops that were not found in dictionaries
