#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:05:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180247 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/33/7113304.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_7113304
loop_
_publ_author_name
'Anssi Peuronen'
'Samu Forsblom'
'Manu Lahtinen'
_publ_section_title
;
 Sterically controlled self-assembly of tetrahedral M6L4 cages via
 cationic N-donor ligands
;
_journal_name_full               Chem.Commun.
_journal_page_first              5469
_journal_paper_doi               10.1039/C3CC49663E
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C144 H234 Cu6 N42, 24(F6 P), 32(C2 H3 N)'
_chemical_formula_sum            'C208 H330 Cu6 F144 N74 P24'
_chemical_formula_weight         7727.96
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           134
_space_group_name_Hall           '-P 4ac 2bc'
_space_group_name_H-M_alt        'P 42/n n m'
_symmetry_space_group_name_Hall  '-P 4ac 2bc'
_symmetry_space_group_name_H-M   'P 42/n n m :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2014-03-17
_audit_creation_method
;
Olex2 1.2
(compiled 2014.02.28 svn.r2899 for OlexSys, GUI svn.r4781)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   22.4999(5)
_cell_length_b                   22.4999(5)
_cell_length_c                   31.3098(12)
_cell_measurement_reflns_used    10342
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      74.7651
_cell_measurement_theta_min      3.1131
_cell_volume                     15850.4(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector_area_resol_mean 10.3953
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
  1 omega -108.00  -79.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.8676 -155.0000  140.0000 29

  2 omega  -49.00   33.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.8676   37.0000 -180.0000 82

  3 omega   50.00   80.00   1.0000  300.0000
omega____ theta____ kappa____ phi______ frames
    -      107.8188  -30.0000 -150.0000 30

  4 omega   43.00   75.00   1.0000  300.0000
omega____ theta____ kappa____ phi______ frames
    -      107.8188  -30.0000  -30.0000 32

  5 omega   35.00   99.00   1.0000  300.0000
omega____ theta____ kappa____ phi______ frames
    -      107.8188  -45.0000   30.0000 64

  6 omega   79.00  146.00   1.0000  300.0000
omega____ theta____ kappa____ phi______ frames
    -      107.8188  -15.0000    0.0000 67

  7 omega -118.00   -9.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.8676  -77.0000   60.0000 109

  8 omega -115.00  -14.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.8676  -57.0000 -180.0000 101
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0638019000
_diffrn_orient_matrix_UB_12      -0.0067384000
_diffrn_orient_matrix_UB_13      -0.0172644000
_diffrn_orient_matrix_UB_21      -0.0235487000
_diffrn_orient_matrix_UB_22      0.0382090000
_diffrn_orient_matrix_UB_23      0.0370696000
_diffrn_orient_matrix_UB_31      0.0083794000
_diffrn_orient_matrix_UB_32      0.0565026000
_diffrn_orient_matrix_UB_33      -0.0271991000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1033
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            45580
_diffrn_reflns_theta_full        66.986
_diffrn_reflns_theta_max         66.986
_diffrn_reflns_theta_min         3.116
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.894
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_correction_T_min  0.655
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_description       prism
_exptl_crystal_F_000             7852
_exptl_crystal_size_max          0.1531
_exptl_crystal_size_mid          0.0692
_exptl_crystal_size_min          0.054
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         7301
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1186
_refine_ls_R_factor_gt           0.0939
_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          0.2699
_refine_ls_wR_factor_ref         0.2989
_reflns_number_gt                4526
_reflns_number_total             7301
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c3cc49663e2.cif
_cod_data_source_block           Struct_1
_cod_original_cell_volume        15850.4(9)
_cod_database_code               7113304
#BEGIN Tags that were not found in dictionaries:
_shelxl_version_number           2013-4
_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. Uiso/Uaniso restraints and constraints
Uanis(N8A) \\sim Ueq, Uanis(C23A) \\sim Ueq, Uanis(C24A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(F4B) \\sim Ueq, Uanis(F3B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(F9B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N8B) \\sim Ueq, Uanis(C23B) \\sim Ueq, Uanis(C24B) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(F8B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(F8B)=Sof(F9B)=1-FVAR(1)
 Sof(F8A)=Sof(F9A)=FVAR(1)
 Fixed Sof: N6(0.5) N8A(0.125) N8B(0.125) H9A(0.5) H9B(0.5) H10A(0.5)
 H10B(0.5) H12A(0.5) H12B(0.5) C19(0.5) C20(0.5) H20A(0.5) H20B(0.5) H20C(0.5)
 H22A(0.5) H22B(0.5) H22C(0.5) C23A(0.125) C23B(0.125) C24A(0.125) H(0.125)
 HA(0.125) HB(0.125) C24B(0.125) HC(0.125) HD(0.125) HE(0.125) F3A(0.375)
 F3B(0.25) F4A(0.375) F4B(0.25) F5(0.375) H26A(0.5) H26B(0.5) H26C(0.5)
 F4C(0.375)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C12(H12A,H12B)
4.b Me refined with riding coordinates:
 C24A(H,HA,HB), C24B(HC,HD,HE), C26(H26A,H26B,H26C)
4.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C15(H15)
4.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C28(H28A,H28B,
 H28C)
;
_smtbx_masks_special_details
;
Olex2 solvent masking procedure was used to remove electron density
corresponding to 16 PF6- anions and (estimated) 40 MeCN solvent molecules in the 
unit cell (8 PF6- and 20 MeCN/formula unit). The masked PF6- anions could be 
identified from the electron density map but were too severely disordered for an
agreeable structure refinement. The  omitted atoms are included in the formula 
and calculations.
;
_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x, z+1/2'
'x, -y+1/2, -z+1/2'
'-x+1/2, -y+1/2, z'
'-y+1/2, -x+1/2, -z'
'y, x, -z'
'y, -x+1/2, z+1/2'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'y-1/2, -x, -z-1/2'
'-x, y-1/2, z-1/2'
'x-1/2, y-1/2, -z'
'y-1/2, x-1/2, z'
'-y, -x, z'
'-y, x-1/2, -z-1/2'
'x-1/2, -y, 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
Cu1 Cu 0.2500 0.40639(5) 0.7500 0.0660(4) Uani 1 2 d S T P . .
Cu2 Cu 0.2500 0.7500 0.51768(4) 0.0536(4) Uani 1 4 d S T P . .
N1 N 0.31784(16) 0.40531(19) 0.70493(11) 0.0593(9) Uani 1 1 d . . . . .
N2 N 0.40004(16) 0.40080(15) 0.64768(10) 0.0514(8) Uani 1 1 d . . . . .
N3 N 0.31448(13) 0.68552(13) 0.51646(16) 0.0512(11) Uani 1 2 d S T P B .
N4 N 0.39530(13) 0.60470(13) 0.51134(14) 0.0452(10) Uani 1 2 d S T P . .
N5 N 0.19286(19) 0.3702(2) 0.70724(14) 0.0760(12) Uani 1 1 d . . . . .
N6 N 0.2641(4) 0.4952(4) 0.7616(3) 0.067(2) Uani 0.5 1 d . . . A 1
N7 N 0.3091(2) 0.8091(2) 0.4927(3) 0.0784(18) Uani 1 2 d S T P B .
N8A N 0.2500 0.7500 0.579(2) 0.103(13) Uani 0.5 4 d S TU P B 1
N8B N 0.2500 0.7500 0.5840(14) 0.062(7) Uani 0.5 4 d S TU P B 2
C1 C 0.3319(3) 0.3431(2) 0.69481(16) 0.0705(13) Uani 1 1 d . . . . .
H1A H 0.2980 0.3245 0.6811 0.085 Uiso 1 1 calc R . . . .
H1B H 0.3403 0.3215 0.7210 0.085 Uiso 1 1 calc R . . . .
C2 C 0.3859(3) 0.3398(2) 0.66514(17) 0.0709(13) Uani 1 1 d . . . . .
H2A H 0.4199 0.3246 0.6808 0.085 Uiso 1 1 calc R . . . .
H2B H 0.3776 0.3127 0.6417 0.085 Uiso 1 1 calc R . . . .
C3 C 0.3716(3) 0.4364(3) 0.71963(15) 0.0751(14) Uani 1 1 d . . . . .
H3A H 0.3876 0.4160 0.7444 0.090 Uiso 1 1 calc R . . . .
H3B H 0.3611 0.4765 0.7282 0.090 Uiso 1 1 calc R . . . .
C4 C 0.4191(2) 0.4391(2) 0.68457(14) 0.0649(12) Uani 1 1 d . . . . .
H4A H 0.4243 0.4798 0.6751 0.078 Uiso 1 1 calc R . . . .
H4B H 0.4568 0.4250 0.6957 0.078 Uiso 1 1 calc R . . . .
C5 C 0.2997(2) 0.4363(3) 0.66493(16) 0.0741(14) Uani 1 1 d . . . . .
H5A H 0.2962 0.4786 0.6705 0.089 Uiso 1 1 calc R . . . .
H5B H 0.2610 0.4219 0.6560 0.089 Uiso 1 1 calc R . . . .
C6 C 0.3437(2) 0.4264(2) 0.62948(14) 0.0633(11) Uani 1 1 d . . . . .
H6A H 0.3272 0.3993 0.6085 0.076 Uiso 1 1 calc R . . . .
H6B H 0.3523 0.4638 0.6153 0.076 Uiso 1 1 calc R . . . .
C7 C 0.37053(18) 0.70545(19) 0.53728(15) 0.0556(10) Uani 1 1 d . . . . .
H7A H 0.3626 0.7155 0.5669 0.067 Uiso 1 1 calc R . . B .
H7B H 0.3850 0.7409 0.5230 0.067 Uiso 1 1 calc R . . . .
C8 C 0.4180(2) 0.6573(2) 0.53548(19) 0.0684(13) Uani 1 1 d . . . . .
H8A H 0.4533 0.6727 0.5216 0.082 Uiso 1 1 calc R . . . .
H8B H 0.4288 0.6454 0.5642 0.082 Uiso 1 1 calc R . . . .
C9 C 0.32801(18) 0.67199(18) 0.4704(2) 0.0628(16) Uani 1 2 d S T P . .
H9A H 0.3415 0.7079 0.4562 0.075 Uiso 0.5 1 calc R . . B .
H9B H 0.2921 0.6585 0.4562 0.075 Uiso 0.5 1 calc R . . . .
C10 C 0.3754(2) 0.6246(2) 0.4670(2) 0.089(3) Uani 1 2 d S T P B .
H10A H 0.4092 0.6401 0.4514 0.107 Uiso 0.5 1 calc R . . . .
H10B H 0.3599 0.5908 0.4514 0.107 Uiso 0.5 1 calc R . . . .
C11 C 0.4478(2) 0.39474(17) 0.61431(13) 0.0529(10) Uani 1 1 d . . . . .
H11A H 0.4808 0.3727 0.6265 0.063 Uiso 1 1 calc R . . . .
H11B H 0.4322 0.3717 0.5907 0.063 Uiso 1 1 calc R . . . .
C12 C 0.44169(16) 0.55831(16) 0.50458(17) 0.0474(12) Uani 1 2 d S T P . .
H12A H 0.4737 0.5755 0.4879 0.057 Uiso 0.5 1 calc R . . . .
H12B H 0.4245 0.5263 0.4879 0.057 Uiso 0.5 1 calc R . . . .
C13 C 0.52267(16) 0.47733(16) 0.61449(17) 0.0476(12) Uani 1 2 d S T P . .
H13 H 0.5412 0.4588 0.6375 0.057 Uiso 1 2 calc RS T P . .
C14 C 0.47067(18) 0.45295(16) 0.59735(12) 0.0464(9) Uani 1 1 d . . . . .
C15 C 0.44427(16) 0.48025(16) 0.56251(12) 0.0446(8) Uani 1 1 d . . . . .
H15 H 0.4103 0.4638 0.5505 0.053 Uiso 1 1 calc R . . . .
C16 C 0.46806(15) 0.53194(15) 0.54537(15) 0.0425(11) Uani 1 2 d S T P . .
C17 C 0.1569(3) 0.3586(3) 0.68245(19) 0.0787(15) Uani 1 1 d . . . . .
C18 C 0.1118(3) 0.3480(3) 0.6517(2) 0.0948(19) Uani 1 1 d . . . . .
H18A H 0.1249 0.3179 0.6321 0.142 Uiso 1 1 calc GR . . . .
H18B H 0.1036 0.3840 0.6363 0.142 Uiso 1 1 calc GR . . . .
H18C H 0.0763 0.3348 0.6658 0.142 Uiso 1 1 calc GR . . . .
C19 C 0.2788(7) 0.5385(8) 0.7758(4) 0.100(4) Uani 0.5 1 d . . . A 1
C20 C 0.3010(8) 0.5915(8) 0.7954(6) 0.137(7) Uani 0.5 1 d . . . A 1
H20A H 0.3378 0.6026 0.7822 0.205 Uiso 0.5 1 calc GR . . A 1
H20B H 0.3074 0.5844 0.8253 0.205 Uiso 0.5 1 calc GR . . A 1
H20C H 0.2726 0.6229 0.7919 0.205 Uiso 0.5 1 calc GR . . A 1
C21 C 0.3443(3) 0.8443(3) 0.4856(4) 0.090(3) Uani 1 2 d S T P . .
C22 C 0.3892(3) 0.8892(3) 0.4757(5) 0.124(5) Uani 1 2 d S T P B .
H22A H 0.3703 0.9272 0.4723 0.186 Uiso 0.5 1 calc GR . . C -1
H22B H 0.4092 0.8786 0.4498 0.186 Uiso 0.5 1 calc GR . . C -1
H22C H 0.4175 0.8913 0.4986 0.186 Uiso 0.5 1 calc GR . . C -1
C23A C 0.2500 0.7500 0.6218(12) 0.097(7) Uani 0.5 4 d S TU P B 1
C23B C 0.2795(10) 0.7795(10) 0.6100(12) 0.070(6) Uani 0.25 2 d S TU P B 2
C24A C 0.2500 0.7500 0.6693(16) 0.145(13) Uani 0.5 4 d S TU P B 1
H H 0.2792 0.7777 0.6796 0.217 Uiso 0.125 1 calc R . . B -1
HA H 0.2593 0.7109 0.6796 0.217 Uiso 0.125 1 calc R . . B -1
HB H 0.2114 0.7615 0.6796 0.217 Uiso 0.125 1 calc R . . B -1
C24B C 0.2852(17) 0.7852(17) 0.6530(17) 0.117(13) Uani 0.25 2 d S TU P B 2
HC H 0.3183 0.7618 0.6627 0.175 Uiso 0.125 1 calc R . . B -2
HD H 0.2495 0.7717 0.6667 0.175 Uiso 0.125 1 calc R . . B -2
HE H 0.2919 0.8262 0.6601 0.175 Uiso 0.125 1 calc R . . B -2
P1 P 0.37629(7) 0.62371(7) 0.67204(6) 0.0767(6) Uani 1 2 d S T P . .
F1 F 0.34058(19) 0.65942(19) 0.6388(2) 0.130(2) Uani 1 2 d S T P D .
F2 F 0.4131(3) 0.5869(3) 0.7063(3) 0.196(5) Uani 1 2 d S T P D .
F3A F 0.4132(3) 0.5868(3) 0.6393(3) 0.113(3) Uani 0.75 2 d S T P D 1
F3B F 0.4284(10) 0.6252(11) 0.6407(8) 0.115(6) Uani 0.25 1 d . U . D 2
F4A F 0.3365(7) 0.5676(8) 0.6629(7) 0.145(6) Uani 0.375 1 d . . . D 1
F4B F 0.3219(17) 0.6166(19) 0.6975(13) 0.178(12) Uani 0.25 1 d . U . D 3
F5 F 0.3397(5) 0.6603(5) 0.7075(4) 0.198(8) Uani 0.75 2 d S T P D 1
P3 P 0.23613(11) 0.53646(10) 0.39854(8) 0.1151(7) Uani 1 1 d . . . . .
F10 F 0.2172(3) 0.6044(3) 0.3961(2) 0.173(2) Uani 1 1 d . . . . .
F11 F 0.2356(5) 0.5317(5) 0.3474(2) 0.235(4) Uani 1 1 d . . . . .
F12 F 0.1668(3) 0.5187(3) 0.3986(2) 0.170(3) Uani 1 1 d . . . . .
F13 F 0.25293(19) 0.4685(2) 0.40077(17) 0.1226(16) Uani 1 1 d . . . . .
F14 F 0.2346(2) 0.5434(2) 0.44860(16) 0.1232(15) Uani 1 1 d . . . . .
F15 F 0.3015(3) 0.5562(2) 0.3965(3) 0.168(3) Uani 1 1 d . . . . .
P2 P 0.2500 0.2500 0.40406(8) 0.0886(7) Uani 1 2 d S T P . .
F6 F 0.2500 0.2500 0.3541(2) 0.168(4) Uani 1 2 d S T P E .
F7 F 0.2500 0.2500 0.4544(2) 0.126(2) Uani 1 2 d S T P E .
F8A F 0.2628(3) 0.3188(2) 0.4034(2) 0.131(3) Uani 0.876(11) 1 d . . . E 1
F8B F 0.3111(19) 0.287(2) 0.4138(13) 0.114(14) Uani 0.124(11) 1 d . U . E 2
F9A F 0.1807(2) 0.2617(3) 0.40137(19) 0.121(2) Uani 0.876(11) 1 d . . . E 1
F9B F 0.2025(18) 0.3083(19) 0.4237(11) 0.118(15) Uani 0.124(11) 1 d . U . E 2
N10 N 0.3390(3) 0.4434(3) 0.48774(18) 0.1016(17) Uani 1 1 d . . . . .
C27 C 0.2932(4) 0.4206(3) 0.49165(19) 0.0919(18) Uani 1 1 d . . . . .
C28 C 0.2357(4) 0.3937(5) 0.4939(3) 0.141(4) Uani 1 1 d . . . . .
H28A H 0.2370 0.3554 0.4804 0.211 Uiso 1 1 calc GR . . . .
H28B H 0.2074 0.4185 0.4794 0.211 Uiso 1 1 calc GR . . . .
H28C H 0.2243 0.3893 0.5232 0.211 Uiso 1 1 calc GR . . . .
N9 N 0.2500 0.4234(8) 0.2500 0.178(7) Uani 1 2 d S T P . .
C25 C 0.2500 0.4743(6) 0.2500 0.131(5) Uani 1 2 d S T P . .
C26 C 0.2500 0.5366(10) 0.2500 0.239(14) Uani 1 2 d S T P . .
H26A H 0.2175 0.5508 0.2330 0.359 Uiso 0.5 1 calc R . . F -1
H26B H 0.2868 0.5508 0.2383 0.359 Uiso 0.5 1 calc R . . F -1
H26C H 0.2458 0.5508 0.2787 0.359 Uiso 0.5 1 calc R . . F -1
F4C F 0.3338(11) 0.5802(8) 0.6898(6) 0.170(10) Uani 0.375 1 d . . . D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Cu Cu -1.9646 0.5888 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
4 2 20 0.0323 3.9998 1.9998 20.0010 -0.6140 0.7237 -0.3975
-4 -1 -20 0.0183 -3.9998 -0.9999 -20.0011 0.6072 -0.6854 0.4540
1 11 -13 0.0496 1.0001 10.9999 -13.0014 0.0865 -0.0852 0.9835
-1 -12 11 0.0558 -1.0001 -11.9999 11.0014 -0.0453 -0.0271 -0.9856
1 12 -11 0.0558 1.0001 11.9999 -11.0014 0.0453 0.0271 0.9856
-15 1 0 0.0312 -15.0003 1.0000 -0.0017 0.9503 0.3914 -0.0691
15 -1 0 0.0312 15.0003 -1.0000 0.0017 -0.9503 -0.3914 0.0691
-9 1 16 0.0418 -9.0004 0.9999 15.9995 0.2913 0.8432 -0.4541
-7 13 3 0.0764 -7.0003 12.9998 2.9981 0.3073 0.7727 0.5943
7 -12 -4 0.0641 7.0003 -11.9998 -3.9983 -0.2967 -0.7716 -0.5106
-10 -5 -13 0.0361 -10.0000 -4.9999 -13.0011 0.8962 -0.4375 -0.0127
13 1 8 0.0345 13.0002 1.0000 8.0016 -0.9743 0.0287 -0.0522
8 -2 -17 0.0177 8.0004 -1.9998 -16.9996 -0.2035 -0.8950 0.4164
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
N1 Cu1 N1 178.7(2) 8_556 .
N5 Cu1 N1 88.74(16) 8_556 .
N5 Cu1 N1 90.73(16) . .
N5 Cu1 N1 88.74(16) . 8_556
N5 Cu1 N1 90.73(16) 8_556 8_556
N5 Cu1 N5 132.6(3) . 8_556
N5 Cu1 N6 100.2(3) 8_556 .
N5 Cu1 N6 127.2(3) 8_556 8_556
N5 Cu1 N6 100.2(3) . 8_556
N5 Cu1 N6 127.2(3) . .
N6 Cu1 N1 91.0(3) . .
N6 Cu1 N1 90.3(3) . 8_556
N6 Cu1 N1 90.3(3) 8_556 .
N6 Cu1 N1 91.0(3) 8_556 8_556
N6 Cu1 N6 27.0(5) . 8_556
N3 Cu2 N3 177.9(3) . 4_565
N3 Cu2 N8B 91.07(14) . .
N3 Cu2 N8B 91.07(14) 4_565 .
N7 Cu2 N3 89.59(6) . 4_565
N7 Cu2 N3 89.59(6) . .
N7 Cu2 N3 89.59(6) 4_565 4_565
N7 Cu2 N3 89.59(6) 4_565 .
N7 Cu2 N7 134.9(5) . 4_565
N7 Cu2 N8B 112.5(2) 4_565 .
N7 Cu2 N8B 112.5(2) . .
N8A Cu2 N3 91.07(14) . .
N8A Cu2 N3 91.07(14) . 4_565
N8A Cu2 N7 112.5(2) . 4_565
N8A Cu2 N7 112.5(2) . .
C1 N1 Cu1 108.4(3) . .
C1 N1 C5 108.9(4) . .
C3 N1 Cu1 112.7(3) . .
C3 N1 C1 110.1(4) . .
C3 N1 C5 105.4(4) . .
C5 N1 Cu1 111.3(3) . .
C4 N2 C2 107.6(4) . .
C4 N2 C6 108.2(4) . .
C4 N2 C11 112.4(3) . .
C6 N2 C2 107.9(4) . .
C6 N2 C11 111.9(3) . .
C11 N2 C2 108.6(3) . .
C7 N3 Cu2 112.2(2) . .
C7 N3 Cu2 112.2(2) 14_665 .
C7 N3 C7 108.6(5) 14_665 .
C7 N3 C9 108.0(3) 14_665 .
C7 N3 C9 108.0(3) . .
C9 N3 Cu2 107.7(3) . .
C8 N4 C8 106.6(5) . 14_665
C8 N4 C10 109.2(3) . .
C8 N4 C10 109.2(3) 14_665 .
C12 N4 C8 112.7(3) . 14_665
C12 N4 C8 112.7(3) . .
C12 N4 C10 106.3(4) . .
C17 N5 Cu1 169.1(5) . .
C19 N6 Cu1 163.8(11) . .
C21 N7 Cu2 168.7(9) . .
C23A N8A Cu2 180.0 . .
C23B N8B Cu2 131(2) 4_565 .
C23B N8B Cu2 131(2) . .
N1 C1 H1A 109.6 . .
N1 C1 H1B 109.6 . .
N1 C1 C2 110.4(4) . .
H1A C1 H1B 108.1 . .
C2 C1 H1A 109.6 . .
C2 C1 H1B 109.6 . .
N2 C2 C1 110.0(4) . .
N2 C2 H2A 109.7 . .
N2 C2 H2B 109.7 . .
C1 C2 H2A 109.7 . .
C1 C2 H2B 109.7 . .
H2A C2 H2B 108.2 . .
N1 C3 H3A 109.3 . .
N1 C3 H3B 109.3 . .
N1 C3 C4 111.6(4) . .
H3A C3 H3B 108.0 . .
C4 C3 H3A 109.3 . .
C4 C3 H3B 109.3 . .
N2 C4 C3 109.2(4) . .
N2 C4 H4A 109.8 . .
N2 C4 H4B 109.8 . .
C3 C4 H4A 109.8 . .
C3 C4 H4B 109.8 . .
H4A C4 H4B 108.3 . .
N1 C5 H5A 109.3 . .
N1 C5 H5B 109.3 . .
N1 C5 C6 111.7(4) . .
H5A C5 H5B 107.9 . .
C6 C5 H5A 109.3 . .
C6 C5 H5B 109.3 . .
N2 C6 C5 109.4(4) . .
N2 C6 H6A 109.8 . .
N2 C6 H6B 109.8 . .
C5 C6 H6A 109.8 . .
C5 C6 H6B 109.8 . .
H6A C6 H6B 108.2 . .
N3 C7 H7A 109.4 . .
N3 C7 H7B 109.4 . .
N3 C7 C8 111.3(4) . .
H7A C7 H7B 108.0 . .
C8 C7 H7A 109.4 . .
C8 C7 H7B 109.4 . .
N4 C8 C7 110.0(4) . .
N4 C8 H8A 109.7 . .
N4 C8 H8B 109.7 . .
C7 C8 H8A 109.7 . .
C7 C8 H8B 109.7 . .
H8A C8 H8B 108.2 . .
N3 C9 H9A 109.5 . .
N3 C9 H9B 109.5 . .
N3 C9 C10 110.6(5) . .
H9A C9 H9B 108.1 . .
C10 C9 H9A 109.5 . .
C10 C9 H9B 109.5 . .
N4 C10 H10A 109.5 . .
N4 C10 H10B 109.5 . .
C9 C10 N4 110.5(5) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 108.1 . .
N2 C11 H11A 108.7 . .
N2 C11 H11B 108.7 . .
H11A C11 H11B 107.6 . .
C14 C11 N2 114.2(3) . .
C14 C11 H11A 108.7 . .
C14 C11 H11B 108.7 . .
N4 C12 H12A 108.5 . .
N4 C12 H12B 108.5 . .
N4 C12 C16 115.1(4) . .
H12A C12 H12B 107.5 . .
C16 C12 H12A 108.5 . .
C16 C12 H12B 108.5 . .
C14 C13 H13 119.7 14_665 .
C14 C13 H13 119.7 . .
C14 C13 C14 120.6(5) 14_665 .
C13 C14 C11 119.5(4) . .
C15 C14 C11 121.1(4) . .
C15 C14 C13 119.1(4) . .
C14 C15 H15 119.7 . .
C14 C15 C16 120.7(4) . .
C16 C15 H15 119.7 . .
C15 C16 C12 119.9(2) 14_665 .
C15 C16 C12 119.9(2) . .
C15 C16 C15 119.8(5) . 14_665
N5 C17 C18 176.7(7) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18B 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N6 C19 C20 175.9(19) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20B 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
N7 C21 C22 179.0(13) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22B 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
N8A C23A C24A 180.00(2) . .
N8B C23B C24B 139(4) . .
F1 P1 F2 180.0(6) . .
F1 P1 F3A 96.3(4) . .
F1 P1 F4A 90.0(8) . .
F1 P1 F4A 90.0(8) . 14_665
F1 P1 F5 86.1(7) . .
F2 P1 F5 93.9(7) . .
F3A P1 F2 83.7(5) . .
F3A P1 F4A 75.9(7) . .
F3A P1 F4A 75.9(7) . 14_665
F3A P1 F5 177.6(7) . .
F3B P1 F1 87.4(9) 14_665 .
F3B P1 F1 87.4(9) . .
F3B P1 F2 92.6(9) 14_665 .
F3B P1 F2 92.6(9) . .
F3B P1 F3B 68(2) 14_665 .
F4A P1 F2 90.0(8) . .
F4A P1 F2 90.0(8) 14_665 .
F4A P1 F4A 151.6(15) . 14_665
F4A P1 F5 104.2(7) . .
F4A P1 F5 104.2(7) 14_665 .
F4B P1 F1 89.4(16) 14_665 .
F4B P1 F1 89.4(16) . .
F4B P1 F2 90.6(17) 14_665 .
F4B P1 F2 90.6(17) . .
F4B P1 F4B 84(3) 14_665 .
F4C P1 F1 105.2(11) . .
F4C P1 F1 105.2(11) 14_665 .
F4C P1 F2 74.8(11) . .
F4C P1 F2 74.8(11) 14_665 .
F4C P1 F3B 73.7(11) . 14_665
F4C P1 F3B 73.7(11) 14_665 .
F4C P1 F3B 138.8(14) 14_665 14_665
F4C P1 F3B 138.8(14) . .
F4C P1 F4C 135.8(17) . 14_665
P1 F3B F3B 56.1(10) . 14_665
F10 P3 F11 90.8(5) . .
F10 P3 F12 88.9(4) . .
F11 P3 F12 88.7(5) . .
F13 P3 F10 178.3(4) . .
F13 P3 F11 88.9(5) . .
F13 P3 F12 89.5(3) . .
F14 P3 F10 87.0(3) . .
F14 P3 F11 177.6(5) . .
F14 P3 F12 90.1(3) . .
F14 P3 F13 93.2(3) . .
F15 P3 F10 88.6(4) . .
F15 P3 F11 89.1(5) . .
F15 P3 F12 176.7(5) . .
F15 P3 F13 93.0(3) . .
F15 P3 F14 92.0(4) . .
F6 P2 F7 180.0 . .
F6 P2 F8A 89.3(2) . .
F6 P2 F8A 89.3(2) . 4
F6 P2 F8B 100.8(13) . .
F6 P2 F8B 100.8(13) . 4
F6 P2 F9A 86.9(2) . 4
F6 P2 F9A 87.0(2) . .
F6 P2 F9B 109.9(10) . .
F6 P2 F9B 109.9(10) . 4
F7 P2 F8B 79.2(13) . 4
F7 P2 F8B 79.2(13) . .
F7 P2 F9A 93.1(2) . 4
F7 P2 F9A 93.0(2) . .
F7 P2 F9B 70.1(10) . 4
F7 P2 F9B 70.1(10) . .
F8A P2 F7 90.7(2) 4 .
F8A P2 F7 90.7(2) . .
F8A P2 F8A 178.6(5) 4 .
F8A P2 F9A 90.9(3) 4 4
F8A P2 F9A 89.0(3) 4 .
F8A P2 F9A 90.9(3) . .
F8A P2 F9A 89.0(3) . 4
F8B P2 F8B 158(3) 4 .
F8B P2 F9B 79(2) . 4
F8B P2 F9B 79(2) 4 .
F8B P2 F9B 94(2) . .
F8B P2 F9B 94(2) 4 4
F9A P2 F9A 173.9(5) . 4
F9B P2 F9B 140(2) 4 .
N10 C27 C28 176.4(8) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28B 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
N9 C25 C26 180.0 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26B 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 2.079(3) .
Cu1 N1 2.079(3) 8_556
Cu1 N5 2.027(5) 8_556
Cu1 N5 2.027(5) .
Cu1 N6 2.055(10) .
Cu1 N6 2.055(9) 8_556
Cu2 N3 2.052(4) .
Cu2 N3 2.052(4) 4_565
Cu2 N7 2.037(6) 4_565
Cu2 N7 2.037(6) .
Cu2 N8A 1.93(7) .
Cu2 N8B 2.08(4) .
N1 C1 1.471(7) .
N1 C3 1.470(6) .
N1 C5 1.491(6) .
N2 C2 1.512(6) .
N2 C4 1.503(6) .
N2 C6 1.504(6) .
N2 C11 1.505(5) .
N3 C7 1.489(5) .
N3 C7 1.489(5) 14_665
N3 C9 1.507(8) .
N4 C8 1.494(5) .
N4 C8 1.494(5) 14_665
N4 C10 1.526(8) .
N4 C12 1.491(6) .
N5 C17 1.151(7) .
N6 C19 1.120(17) .
N7 C21 1.142(10) .
N8A C23A 1.33(7) .
N8B C23B 1.24(5) .
N8B C23B 1.24(5) 4_565
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C1 C2 1.530(7) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C3 C4 1.534(7) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C5 C6 1.505(7) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C7 C8 1.523(5) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C9 C10 1.512(9) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C11 C14 1.504(5) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C12 C16 1.528(7) .
C13 H13 0.9300 .
C13 C14 1.399(5) 14_665
C13 C14 1.399(5) .
C14 C15 1.385(6) .
C15 H15 0.9300 .
C15 C16 1.388(5) .
C16 C15 1.388(5) 14_665
C17 C18 1.420(9) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 C20 1.43(2) .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 C22 1.461(13) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23A C24A 1.49(6) .
C23B C24B 1.36(6) .
P1 F1 1.541(6) .
P1 F2 1.587(9) .
P1 F3A 1.559(8) .
P1 F3B 1.53(2) 14_665
P1 F3B 1.53(2) .
P1 F4A 1.574(14) 14_665
P1 F4A 1.574(14) .
P1 F4B 1.47(3) 14_665
P1 F4B 1.47(3) .
P1 F5 1.610(12) .
P1 F4C 1.478(13) 14_665
P1 F4C 1.478(13) .
F3B F3B 1.71(4) 14_665
P3 F10 1.588(6) .
P3 F11 1.603(8) .
P3 F12 1.610(6) .
P3 F13 1.578(5) .
P3 F14 1.576(5) .
P3 F15 1.539(6) .
P2 F6 1.563(6) .
P2 F7 1.577(6) .
P2 F8A 1.575(5) .
P2 F8A 1.575(5) 4
P2 F8B 1.64(4) .
P2 F8B 1.64(4) 4
P2 F9A 1.583(5) .
P2 F9A 1.583(5) 4
P2 F9B 1.80(4) 4
P2 F9B 1.80(4) .
N10 C27 1.157(9) .
C27 C28 1.429(11) .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
N9 C25 1.144(19) .
C25 C26 1.40(2) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
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
Cu1 N1 C1 C2 -174.3(4) . .
Cu1 N1 C3 C4 -175.7(4) . .
Cu1 N1 C5 C6 -169.7(4) . .
Cu2 N3 C7 C8 -179.2(3) . .
Cu2 N3 C9 C10 180.000(1) . .
Cu2 N8B C23B C24B 180.000(11) . .
N1 C1 C2 N2 -12.2(6) . .
N1 C3 C4 N2 -8.6(6) . .
N1 C5 C6 N2 -13.7(6) . .
N2 C11 C14 C13 96.7(5) . .
N2 C11 C14 C15 -89.1(4) . .
N3 C7 C8 N4 2.7(6) . .
N3 C9 C10 N4 0.000(3) . .
N4 C12 C16 C15 93.6(4) . .
N4 C12 C16 C15 -93.6(4) . 14_665
C1 N1 C3 C4 63.2(6) . .
C1 N1 C5 C6 -50.3(6) . .
C2 N2 C4 C3 -53.1(5) . .
C2 N2 C6 C5 65.5(5) . .
C2 N2 C11 C14 -174.1(4) . .
C3 N1 C1 C2 -50.6(5) . .
C3 N1 C5 C6 67.8(6) . .
C4 N2 C2 C1 65.5(5) . .
C4 N2 C6 C5 -50.7(5) . .
C4 N2 C11 C14 -55.1(5) . .
C5 N1 C1 C2 64.5(5) . .
C5 N1 C3 C4 -54.1(6) . .
C6 N2 C2 C1 -51.0(5) . .
C6 N2 C4 C3 63.2(5) . .
C6 N2 C11 C14 66.9(5) . .
C7 N3 C7 C8 56.2(6) 14_665 .
C7 N3 C9 C10 -58.6(3) 14_665 .
C7 N3 C9 C10 58.6(3) . .
C8 N4 C8 C7 -61.6(6) 14_665 .
C8 N4 C10 C9 -58.1(3) . .
C8 N4 C10 C9 58.1(3) 14_665 .
C8 N4 C12 C16 -60.4(3) 14_665 .
C8 N4 C12 C16 60.4(3) . .
C9 N3 C7 C8 -60.7(5) . .
C10 N4 C8 C7 56.3(5) . .
C10 N4 C12 C16 180.000(1) . .
C11 N2 C2 C1 -172.5(4) . .
C11 N2 C4 C3 -172.7(4) . .
C11 N2 C6 C5 -175.1(4) . .
C11 C14 C15 C16 -175.8(3) . .
C12 N4 C8 C7 174.2(4) . .
C12 N4 C10 C9 180.000(2) . .
C13 C14 C15 C16 -1.6(6) . .
C14 C13 C14 C11 175.7(3) 14_665 .
C14 C13 C14 C15 1.4(7) 14_665 .
C14 C15 C16 C12 174.5(4) . .
C14 C15 C16 C15 1.8(7) . 14_665
F1 P1 F3B F3B -88.3(6) . 14_665
F2 P1 F3B F3B 91.7(6) . 14_665
F3A P1 F3B F3B 17(2) . 14_665
F4A P1 F3B F3B 0.8(9) . 14_665
F4A P1 F3B F3B 178.9(12) 14_665 14_665
F4B P1 F3B F3B -177.0(19) 14_665 14_665
F5 P1 F3B F3B -168(2) . 14_665
F4C P1 F3B F3B 22.0(17) . 14_665
F4C P1 F3B F3B 165.1(12) 14_665 14_665
#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
_smtbx_masks_void_content
1 -0.799 -0.921 0.073 4683.5 1902.5 '16 PF6-, 40 CH3CN'
2 0.250 0.250 0.750 22.4 0.0 ?
3 0.250 0.250 0.250 22.4 0.0 ?
4 0.750 0.750 0.250 22.4 0.0 ?
5 0.750 0.750 0.750 22.4 0.0 ?
#END Loops that were not found in dictionaries
