#------------------------------------------------------------------------------
#$Date: 2023-11-30 09:26:40 +0200 (Thu, 30 Nov 2023) $
#$Revision: 287876 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/13/1551368.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_1551368
loop_
_publ_author_name
'Imogen A. Riddell'
'Maarten M. J. Smulders'
'Jack K. Clegg'
'Yana R. Hristova'
'Boris Breiner'
'John D. Thoburn'
'Jonathan R. Nitschke'
_publ_section_title
;
 Anion-induced reconstitution of a self-assembling system to express a
 chloride-binding Co10L15 pentagonal prism
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              751
_journal_page_last               756
_journal_paper_doi               10.1038/nchem.1407
_journal_volume                  4
_journal_year                    2012
_chemical_formula_moiety
'C156 H132 Co4 N24, 8(C O3 F3 S), 10(C2 H3 N)'
_chemical_formula_sum            'C188 H168 Co4 F24 N34 O24 S8'
_chemical_formula_weight         4235.76
_space_group_IT_number           190
_space_group_name_Hall           'P -6c -2c'
_space_group_name_H-M_alt        'P -6 2 c'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P -6c -2c'
_symmetry_space_group_name_H-M   'P -6 2 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            4
_cell_length_a                   24.7578(2)
_cell_length_b                   24.7578(2)
_cell_length_c                   41.4172(10)
_cell_measurement_reflns_used    9498
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      51.0625
_cell_measurement_theta_min      3.1984
_cell_volume                     21985.5(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics
;ORTEP-3 (Farrugia, 1997)
WINGX-32 (Farrugia, 1999) 
;
_computing_publication_material  'enCIFer 1.1 (CCDC, 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16.1183
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_sigmaI/netI    0.0526
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            33549
_diffrn_reflns_theta_full        51.12
_diffrn_reflns_theta_max         51.12
_diffrn_reflns_theta_min         3.57
_exptl_absorpt_coefficient_mu    3.775
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             8712
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         0.678
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.061(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         7676
_refine_ls_number_restraints     71
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.1226
_refine_ls_R_factor_gt           0.1027
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+10.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2835
_refine_ls_wR_factor_ref         0.3019
_reflns_number_gt                5692
_reflns_number_total             7676
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.1407-s6.cif
_cod_data_source_block           squeezed
_cod_original_cell_volume        21985.4(6)
_cod_original_sg_symbol_Hall     'P -6c 2c'
_cod_original_sg_symbol_H-M      P-62c
_cod_database_code               1551368
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, -z'
'y, x, z+1/2'
'-x, -x+y, z+1/2'
'x-y, -y, z+1/2'
'x, y, -z+1/2'
'-x+y, -x, -z+1/2'
'-y, x-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.0627(7) 0.8500(7) 0.3152(4) 0.1012(19) Uani 1 1 d . . .
H1A H 1.0485 0.8798 0.3111 0.152 Uiso 1 1 calc R . .
H1B H 1.0681 0.8337 0.2946 0.152 Uiso 1 1 calc R . .
H1C H 1.1025 0.8709 0.3267 0.152 Uiso 1 1 calc R . .
C2 C 1.0153(4) 0.7973(4) 0.3352(2) 0.1012(19) Uani 1 1 d G . .
C3 C 1.0179(4) 0.8077(3) 0.3683(2) 0.1012(19) Uani 1 1 d G . .
H3 H 1.0478 0.8470 0.3769 0.121 Uiso 1 1 calc R . .
C4 C 0.9768(5) 0.7604(4) 0.38878(19) 0.1012(19) Uani 1 1 d G . .
H4 H 0.9786 0.7675 0.4114 0.121 Uiso 1 1 calc R . .
C5 C 0.9331(4) 0.7029(4) 0.3762(2) 0.1012(19) Uani 1 1 d G . .
C6 C 0.9306(4) 0.6925(3) 0.3431(2) 0.1012(19) Uani 1 1 d G . .
H6 H 0.9007 0.6532 0.3345 0.121 Uiso 1 1 calc R . .
C7 C 0.9717(5) 0.7398(4) 0.32259(19) 0.1012(19) Uani 1 1 d G . .
H7 H 0.9699 0.7327 0.3000 0.121 Uiso 1 1 calc R . .
C8 C 0.9118(5) 0.6474(5) 0.4239(3) 0.059(3) Uani 1 1 d . . .
H8 H 0.9554 0.6683 0.4280 0.071 Uiso 1 1 calc R . .
C9 C 0.8665(5) 0.6037(4) 0.4473(3) 0.053(3) Uani 1 1 d . . .
C10 C 0.7637(5) 0.5410(5) 0.4617(3) 0.056(3) Uani 1 1 d . . .
H10 H 0.7208 0.5221 0.4561 0.067 Uiso 1 1 calc R . .
C11 C 0.7781(5) 0.5299(5) 0.4909(3) 0.053(3) Uani 1 1 d . . .
C12 C 0.8408(6) 0.5550(6) 0.4994(4) 0.079(4) Uani 1 1 d . . .
H12 H 0.8524 0.5466 0.5198 0.095 Uiso 1 1 calc R . .
C13 C 0.8863(6) 0.5935(5) 0.4765(3) 0.063(3) Uani 1 1 d . . .
H13 H 0.9295 0.6119 0.4812 0.076 Uiso 1 1 calc R . .
C14 C 0.7278(5) 0.4947(5) 0.5163(3) 0.061(3) Uani 1 1 d . . .
C15 C 0.7226(6) 0.4433(5) 0.5311(3) 0.066(3) Uani 1 1 d . . .
H15 H 0.7482 0.4271 0.5239 0.079 Uiso 1 1 calc R . .
C16 C 0.6453(6) 0.4360(6) 0.5657(3) 0.071(3) Uani 1 1 d . . .
C17 C 0.6479(7) 0.4891(7) 0.5525(4) 0.090(4) Uani 1 1 d . . .
H17 H 0.6242 0.5067 0.5606 0.108 Uiso 1 1 calc R . .
C18 C 0.6890(7) 0.5149(6) 0.5257(3) 0.081(4) Uani 1 1 d . . .
H18 H 0.6891 0.5479 0.5139 0.098 Uiso 1 1 calc R . .
C19 C 0.6096(6) 0.4091(6) 0.5925(3) 0.078(4) Uani 1 1 d D . .
H19 H 0.5853 0.4254 0.6013 0.094 Uiso 1 1 calc R . .
C20 C 0.5693(12) 0.3275(13) 0.6330(5) 0.321(9) Uani 1 1 d GU . .
C21 C 0.5110(13) 0.2749(14) 0.6285(4) 0.321(9) Uani 1 1 d GU . .
H21 H 0.4960 0.2610 0.6073 0.385 Uiso 1 1 calc R . .
C22 C 0.4748(10) 0.2429(12) 0.6551(5) 0.321(9) Uani 1 1 d GDU . .
H22 H 0.4349 0.2069 0.6520 0.385 Uiso 1 1 calc R . .
C23 C 0.4968(10) 0.2633(11) 0.6861(4) 0.321(9) Uani 1 1 d GDU . .
C24 C 0.5551(10) 0.3159(12) 0.6906(4) 0.321(9) Uani 1 1 d GDU . .
H24 H 0.5701 0.3298 0.7119 0.385 Uiso 1 1 calc R . .
C25 C 0.5913(9) 0.3479(11) 0.6641(6) 0.321(9) Uani 1 1 d GU . .
H25 H 0.6312 0.3838 0.6672 0.385 Uiso 1 1 calc R . .
C26 C 0.4504(14) 0.2383(15) 0.7147(5) 0.321(9) Uani 1 1 d DU . .
H26A H 0.4715 0.2588 0.7342 0.482 Uiso 1 1 d R . .
H26B H 0.4337 0.1942 0.7168 0.482 Uiso 1 1 d R . .
H26C H 0.4170 0.2466 0.7107 0.482 Uiso 1 1 d R . .
C27 C 0.6776(9) 0.7589(7) 0.2939(5) 0.126(3) Uani 1 1 d . . .
H27A H 0.6758 0.7843 0.3116 0.189 Uiso 1 1 calc R . .
H27B H 0.6353 0.7295 0.2865 0.189 Uiso 1 1 calc R . .
H27C H 0.7018 0.7862 0.2760 0.189 Uiso 1 1 calc R . .
C28 C 0.7100(5) 0.7218(4) 0.3062(3) 0.126(3) Uani 1 1 d G . .
C29 C 0.7664(5) 0.7470(3) 0.3226(3) 0.126(3) Uani 1 1 d G . .
H29 H 0.7898 0.7906 0.3265 0.151 Uiso 1 1 calc R . .
C30 C 0.7886(5) 0.7085(4) 0.3333(3) 0.126(3) Uani 1 1 d G . .
H30 H 0.8272 0.7257 0.3445 0.151 Uiso 1 1 calc R . .
C31 C 0.7543(5) 0.6447(4) 0.3275(3) 0.126(3) Uani 1 1 d G . .
C32 C 0.6979(5) 0.6194(3) 0.3111(3) 0.126(3) Uani 1 1 d G . .
H32 H 0.6744 0.5758 0.3072 0.151 Uiso 1 1 calc R . .
C33 C 0.6757(5) 0.6580(4) 0.3004(3) 0.126(3) Uani 1 1 d G . .
H33 H 0.6371 0.6407 0.2892 0.151 Uiso 1 1 calc R . .
C34 C 0.7710(5) 0.5599(5) 0.3248(3) 0.066(3) Uani 1 1 d . . .
H34 H 0.7556 0.5533 0.3033 0.079 Uiso 1 1 calc R . .
C35 C 0.7892(5) 0.5190(5) 0.3391(2) 0.048(3) Uani 1 1 d . . .
C36 C 0.8262(5) 0.4910(5) 0.3835(3) 0.060(3) Uani 1 1 d . . .
H36 H 0.8400 0.4976 0.4053 0.072 Uiso 1 1 calc R . .
C37 C 0.8268(5) 0.4425(5) 0.3654(3) 0.058(3) Uani 1 1 d . . .
C38 C 0.8064(6) 0.4299(5) 0.3353(3) 0.061(3) Uani 1 1 d . . .
H38 H 0.8043 0.3954 0.3242 0.073 Uiso 1 1 calc R . .
C39 C 0.7875(6) 0.4697(5) 0.3201(3) 0.071(3) Uani 1 1 d . . .
H39 H 0.7743 0.4637 0.2982 0.086 Uiso 1 1 calc R . .
C40 C 0.8564(5) 0.4089(5) 0.3825(3) 0.064(3) Uani 1 1 d . . .
C41 C 0.8228(6) 0.3433(5) 0.3819(3) 0.057(3) Uani 1 1 d . . .
H41 H 0.7818 0.3229 0.3732 0.069 Uiso 1 1 calc R . .
C42 C 0.9069(5) 0.3386(5) 0.4042(3) 0.057(3) Uani 1 1 d . . .
C43 C 0.9401(6) 0.4025(6) 0.4068(3) 0.069(3) Uani 1 1 d . . .
H43 H 0.9803 0.4223 0.4164 0.083 Uiso 1 1 calc R . .
C44 C 0.9149(5) 0.4387(5) 0.3952(3) 0.066(3) Uani 1 1 d . . .
H44 H 0.9383 0.4830 0.3962 0.080 Uiso 1 1 calc R . .
C45 C 0.9307(6) 0.2995(5) 0.4136(3) 0.063(3) Uani 1 1 d . . .
H45 H 0.9713 0.3179 0.4227 0.076 Uiso 1 1 calc R . .
C46 C 0.9306(5) 0.2063(5) 0.4180(3) 0.0693(13) Uani 1 1 d . . .
C47 C 0.8996(5) 0.1531(5) 0.4388(3) 0.0693(13) Uani 1 1 d . . .
H47 H 0.8595 0.1417 0.4472 0.083 Uiso 1 1 calc R . .
C48 C 0.9269(5) 0.1188(5) 0.4468(3) 0.0693(13) Uani 1 1 d . . .
H48 H 0.9051 0.0825 0.4598 0.083 Uiso 1 1 calc R . .
C49 C 0.9882(5) 0.1376(5) 0.4356(3) 0.0693(13) Uani 1 1 d . . .
C50 C 1.0166(5) 0.1905(5) 0.4156(3) 0.0693(13) Uani 1 1 d . . .
H50 H 1.0578 0.2045 0.4081 0.083 Uiso 1 1 calc R . .
C51 C 0.9876(5) 0.2221(5) 0.4066(3) 0.0693(13) Uani 1 1 d . . .
H51 H 1.0078 0.2560 0.3920 0.083 Uiso 1 1 calc R . .
C52 C 1.0191(5) 0.0996(5) 0.4440(3) 0.0693(13) Uani 1 1 d . . .
H52A H 1.0178 0.0750 0.4252 0.104 Uiso 1 1 calc R . .
H52B H 0.9969 0.0716 0.4620 0.104 Uiso 1 1 calc R . .
H52C H 1.0626 0.1278 0.4502 0.104 Uiso 1 1 calc R . .
C54 C 1.0457(6) 0.6295(7) 0.3910(6) 0.169(2) Uani 1 1 d D . .
C55 C 0.9025(15) 0.4190(11) 0.2500 0.164(3) Uani 1 2 d SD . .
C57 C 0.6667 0.3333 0.4060(10) 0.13(2) Uani 1 3 d SD . .
N1A N 0.6667 0.3333 0.3795(10) 0.182(17) Uani 1 3 d SD . .
C59 C 0.8631(9) 0.4340(7) 0.4754(4) 0.097(4) Uani 1 1 d . . .
C60 C 0.9280(6) 0.4672(7) 0.4865(4) 0.093(4) Uani 1 1 d . . .
H60A H 0.9409 0.4370 0.4924 0.140 Uiso 1 1 calc R . .
H60B H 0.9317 0.4927 0.5054 0.140 Uiso 1 1 calc R . .
H60C H 0.9550 0.4942 0.4692 0.140 Uiso 1 1 calc R . .
C61 C 1.0660(15) 0.8102(9) 0.4736(8) 0.132(4) Uani 0.50 1 d PD . .
C62 C 0.9670(6) 0.2823(5) 0.5015(3) 0.082(2) Uani 0.50 1 d PD . .
N1 N 0.8888(4) 0.6563(4) 0.3966(2) 0.062(3) Uani 1 1 d . . .
N2 N 0.8052(4) 0.5766(4) 0.4399(2) 0.054(2) Uani 1 1 d . . .
N3 N 0.6821(5) 0.4140(5) 0.5561(3) 0.075(3) Uani 1 1 d . . .
N4 N 0.6089(5) 0.3617(5) 0.6058(2) 0.076(3) Uani 1 1 d . . .
N5 N 0.7756(4) 0.6057(4) 0.3414(3) 0.060(2) Uani 1 1 d . . .
N6 N 0.8056(4) 0.5293(4) 0.3697(2) 0.058(2) Uani 1 1 d . . .
N7 N 0.8458(4) 0.3092(4) 0.3927(2) 0.055(2) Uani 1 1 d . . .
N8 N 0.8992(4) 0.2403(4) 0.4102(2) 0.051(2) Uani 1 1 d . . .
C58 C 0.6667 0.3333 0.4419(10) 0.175(18) Uani 1 3 d SD . .
H58A H 0.6514 0.2916 0.4497 0.262 Uiso 0.333 1 d PR . .
H58B H 0.6402 0.3486 0.4497 0.262 Uiso 0.333 1 d PR . .
H58C H 0.7084 0.3598 0.4497 0.262 Uiso 0.333 1 d PR . .
N2A N 0.8117(7) 0.4046(7) 0.4654(4) 0.113(4) Uani 1 1 d . . .
O1 O 0.9784(5) 0.3748(4) 0.5277(2) 0.090(2) Uani 1 1 d . . .
O2 O 0.9420(6) 0.3211(8) 0.4829(4) 0.090(2) Uani 0.50 1 d PD . .
O3 O 1.0235(6) 0.6113(7) 0.4521(4) 0.169(2) Uani 1 1 d D . .
O4 O 1.1190(5) 0.6451(6) 0.4329(4) 0.169(2) Uani 1 1 d D . .
O5 O 1.0456(6) 0.5406(5) 0.4219(4) 0.169(2) Uani 1 1 d D . .
O6 O 0.7909(10) 0.4054(9) 0.2500 0.164(3) Uani 1 2 d SD . .
O7 O 0.8115(7) 0.3433(8) 0.2207(4) 0.164(3) Uani 1 1 d . . .
O9 O 0.9702(7) 0.7385(5) 0.4755(3) 0.135(5) Uani 1 1 d . . .
O10 O 1.0000 0.8387(5) 0.5000 0.126(6) Uani 1 2 d S . .
F3 F 0.9850(6) 0.5956(6) 0.3808(4) 0.169(2) Uani 1 1 d D . .
F4 F 1.0821(6) 0.6302(6) 0.3662(4) 0.169(2) Uani 1 1 d D . .
F5 F 1.0605(5) 0.6905(6) 0.3905(4) 0.169(2) Uani 1 1 d D . .
F6 F 0.9323(9) 0.3853(9) 0.2500 0.164(3) Uani 1 2 d SD . .
F7 F 0.9222(6) 0.4553(6) 0.2231(3) 0.164(3) Uani 1 1 d D . .
F8 F 1.0794(9) 0.7633(10) 0.4641(5) 0.132(4) Uani 0.50 1 d PD . .
F9 F 1.0698(9) 0.8387(10) 0.4436(6) 0.132(4) Uani 0.50 1 d PD . .
F10 F 1.1279(8) 0.8511(9) 0.4835(5) 0.132(4) Uani 0.50 1 d PD . .
F1 F 0.9109(5) 0.2540(5) 0.4861(3) 0.082(2) Uani 0.50 1 d PD . .
F2 F 1.0022(7) 0.2633(7) 0.4854(3) 0.082(2) Uani 0.50 1 d PD . .
F11 F 0.9601(6) 0.2532(7) 0.5304(4) 0.082(2) Uani 0.50 1 d PD . .
S1 S 1.0000 0.3618(2) 0.5000 0.121(3) Uani 1 2 d SD . .
S2 S 1.0543(2) 0.60071(18) 0.42631(11) 0.1060(14) Uani 1 1 d D . .
S3 S 0.8146(4) 0.3643(5) 0.2500 0.133(3) Uani 1 2 d SD . .
S4 S 1.0000 0.7824(2) 0.5000 0.0994(18) Uani 1 2 d S . .
Co1 Co 0.79134(7) 0.59877(7) 0.39159(4) 0.0540(5) Uani 1 1 d . . .
Co2 Co 0.6667 0.3333 0.58275(8) 0.0719(9) Uani 1 3 d S . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 '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
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C3 C2 C7 120.0 . .
C3 C2 C1 116.3(9) . .
C7 C2 C1 123.7(9) . .
C2 C3 C4 120.0 . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C5 C4 C3 120.0 . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C4 C5 C6 120.0 . .
C4 C5 N1 120.1(7) . .
C6 C5 N1 119.8(7) . .
C7 C6 C5 120.0 . .
C7 C6 H6 120.0 . .
C5 C6 H6 120.0 . .
C6 C7 C2 120.0 . .
C6 C7 H7 120.0 . .
C2 C7 H7 120.0 . .
N1 C8 C9 116.7(10) . .
N1 C8 H8 121.6 . .
C9 C8 H8 121.6 . .
N2 C9 C13 121.6(10) . .
N2 C9 C8 118.0(10) . .
C13 C9 C8 120.3(10) . .
N2 C10 C11 124.1(11) . .
N2 C10 H10 118.0 . .
C11 C10 H10 118.0 . .
C10 C11 C12 119.4(11) . .
C10 C11 C14 121.1(10) . .
C12 C11 C14 119.3(11) . .
C11 C12 C13 117.7(12) . .
C11 C12 H12 121.1 . .
C13 C12 H12 121.1 . .
C9 C13 C12 118.3(11) . .
C9 C13 H13 120.8 . .
C12 C13 H13 120.8 . .
C18 C14 C15 117.8(12) . .
C18 C14 C11 121.3(10) . .
C15 C14 C11 120.8(10) . .
C14 C15 N3 122.4(11) . .
C14 C15 H15 118.8 . .
N3 C15 H15 118.8 . .
N3 C16 C19 116.9(11) . .
N3 C16 C17 123.0(13) . .
C19 C16 C17 119.6(13) . .
C16 C17 C18 114.5(13) . .
C16 C17 H17 122.8 . .
C18 C17 H17 122.8 . .
C14 C18 C17 123.0(12) . .
C14 C18 H18 118.5 . .
C17 C18 H18 118.5 . .
N4 C19 C16 120.1(11) . .
N4 C19 H19 119.9 . .
C16 C19 H19 119.9 . .
C21 C20 C25 120.0 . .
C21 C20 N4 121.5(19) . .
C25 C20 N4 118.5(19) . .
C22 C21 C20 120.0 . .
C22 C21 H21 120.0 . .
C20 C21 H21 120.0 . .
C23 C22 C21 120.0 . .
C23 C22 H22 120.0 . .
C21 C22 H22 120.0 . .
C22 C23 C24 120.0 . .
C22 C23 C26 119.0(6) . .
C24 C23 C26 119.2(6) . .
C23 C24 C25 120.0 . .
C23 C24 H24 120.0 . .
C25 C24 H24 120.0 . .
C24 C25 C20 120.0 . .
C24 C25 H25 120.0 . .
C20 C25 H25 120.0 . .
C23 C26 H26A 109.5 . .
C23 C26 H26B 109.7 . .
H26A C26 H26B 109.5 . .
C23 C26 H26C 109.3 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C28 C27 H27A 109.5 . .
C28 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C28 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C29 C28 C33 120.0 . .
C29 C28 C27 125.8(8) . .
C33 C28 C27 114.1(8) . .
C28 C29 C30 120.0 . .
C28 C29 H29 120.0 . .
C30 C29 H29 120.0 . .
C31 C30 C29 120.0 . .
C31 C30 H30 120.0 . .
C29 C30 H30 120.0 . .
C30 C31 C32 120.0 . .
C30 C31 N5 118.4(7) . .
C32 C31 N5 121.3(7) . .
C31 C32 C33 120.0 . .
C31 C32 H32 120.0 . .
C33 C32 H32 120.0 . .
C32 C33 C28 120.0 . .
C32 C33 H33 120.0 . .
C28 C33 H33 120.0 . .
N5 C34 C35 119.1(11) . .
N5 C34 H34 120.5 . .
C35 C34 H34 120.5 . .
N6 C35 C34 116.0(10) . .
N6 C35 C39 124.5(10) . .
C34 C35 C39 119.5(9) . .
N6 C36 C37 121.2(11) . .
N6 C36 H36 119.4 . .
C37 C36 H36 119.4 . .
C38 C37 C36 122.1(10) . .
C38 C37 C40 122.5(10) . .
C36 C37 C40 115.3(11) . .
C37 C38 C39 118.0(10) . .
C37 C38 H38 121.0 . .
C39 C38 H38 121.0 . .
C38 C39 C35 117.6(11) . .
C38 C39 H39 121.2 . .
C35 C39 H39 121.2 . .
C44 C40 C41 119.2(11) . .
C44 C40 C37 123.6(10) . .
C41 C40 C37 116.9(10) . .
N7 C41 C40 122.8(11) . .
N7 C41 H41 118.6 . .
C40 C41 H41 118.6 . .
C43 C42 N7 119.7(10) . .
C43 C42 C45 123.5(11) . .
N7 C42 C45 116.8(10) . .
C42 C43 C44 120.5(11) . .
C42 C43 H43 119.8 . .
C44 C43 H43 119.8 . .
C40 C44 C43 118.4(10) . .
C40 C44 H44 120.8 . .
C43 C44 H44 120.8 . .
N8 C45 C42 122.0(11) . .
N8 C45 H45 119.0 . .
C42 C45 H45 119.0 . .
C51 C46 C47 118.7(10) . .
C51 C46 N8 123.0(10) . .
C47 C46 N8 118.3(10) . .
C48 C47 C46 120.8(11) . .
C48 C47 H47 119.6 . .
C46 C47 H47 119.6 . .
C47 C48 C49 119.8(11) . .
C47 C48 H48 120.1 . .
C49 C48 H48 120.1 . .
C50 C49 C48 116.8(10) . .
C50 C49 C52 122.6(10) . .
C48 C49 C52 120.5(10) . .
C51 C50 C49 122.6(11) . .
C51 C50 H50 118.7 . .
C49 C50 H50 118.7 . .
C46 C51 C50 121.2(12) . .
C46 C51 H51 119.4 . .
C50 C51 H51 119.4 . .
C49 C52 H52A 109.5 . .
C49 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C49 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
F4 C54 F5 99.6(15) . .
F4 C54 F3 107.0(16) . .
F5 C54 F3 106.1(15) . .
F4 C54 S2 115.9(14) . .
F5 C54 S2 117.3(14) . .
F3 C54 S2 109.9(13) . .
F7 C55 F7 110(2) 10 .
F7 C55 F6 106.3(16) 10 .
F7 C55 F6 106.3(16) . .
F7 C55 S3 112.0(14) 10 .
F7 C55 S3 112.0(14) . .
F6 C55 S3 109.9(18) . .
N1A C57 C58 180.000(7) . .
N2A C59 C60 175.6(17) . .
C59 C60 H60A 109.5 . .
C59 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C59 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
F9 C61 F10 97(2) . .
F9 C61 F8 100(3) . .
F10 C61 F8 93(2) . .
F9 C61 S4 123(2) . .
F10 C61 S4 124(2) . .
F8 C61 S4 113(2) . .
F2 C62 F2 55.5(13) 5_766 .
F2 C62 F11 48.4(8) 5_766 .
F2 C62 F11 100.5(12) . .
F2 C62 F1 131.9(12) 5_766 .
F2 C62 F1 104.9(12) . .
F11 C62 F1 108.2(12) . .
F2 C62 C62 60.8(10) 5_766 5_766
F2 C62 C62 53.3(9) . 5_766
F11 C62 C62 100.8(13) . 5_766
F1 C62 C62 146.9(17) . 5_766
F2 C62 S1 117.4(11) 5_766 .
F2 C62 S1 111.1(10) . .
F11 C62 S1 120.2(11) . .
F1 C62 S1 110.6(8) . .
C62 C62 S1 65.5(4) 5_766 .
C8 N1 C5 115.0(10) . .
C8 N1 Co1 114.2(8) . .
C5 N1 Co1 130.8(8) . .
C10 N2 C9 118.8(10) . .
C10 N2 Co1 129.6(7) . .
C9 N2 Co1 111.6(7) . .
C16 N3 C15 118.8(11) . .
C16 N3 Co2 112.6(9) . .
C15 N3 Co2 128.6(8) . .
C19 N4 C20 124.0(14) . .
C19 N4 Co2 114.0(8) . .
C20 N4 Co2 121.9(13) . .
C34 N5 C31 118.7(10) . .
C34 N5 Co1 113.0(7) . .
C31 N5 Co1 126.1(8) . .
C35 N6 C36 116.2(10) . .
C35 N6 Co1 114.0(7) . .
C36 N6 Co1 129.6(8) . .
C41 N7 C42 119.1(9) . .
C41 N7 Co1 130.4(7) . 3_665
C42 N7 Co1 110.1(6) . 3_665
C45 N8 C46 116.7(9) . .
C45 N8 Co1 112.7(7) . 3_665
C46 N8 Co1 130.5(7) . 3_665
C57 C58 H58A 109.5 . .
C57 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C57 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
F11 F2 F2 132(2) 5_766 5_766
F11 F2 C62 71.4(11) 5_766 5_766
F2 F2 C62 66.9(11) 5_766 5_766
F11 F2 C62 123.3(16) 5_766 .
F2 F2 C62 57.6(10) 5_766 .
C62 F2 C62 65.9(14) 5_766 .
F2 F11 C62 60.2(10) 5_766 .
O1 S1 O1 129.2(8) 5_766 .
O1 S1 O2 88.1(9) 5_766 .
O1 S1 O2 101.8(8) . .
O1 S1 O2 101.8(8) 5_766 5_766
O1 S1 O2 88.1(9) . 5_766
O2 S1 O2 157.0(15) . 5_766
O1 S1 C62 124.1(6) 5_766 .
O1 S1 C62 102.7(6) . .
O2 S1 C62 59.0(8) . .
O2 S1 C62 98.8(9) 5_766 .
O1 S1 C62 102.7(6) 5_766 5_766
O1 S1 C62 124.1(6) . 5_766
O2 S1 C62 98.8(9) . 5_766
O2 S1 C62 59.0(8) 5_766 5_766
C62 S1 C62 49.0(8) . 5_766
O5 S2 O3 119.0(10) . .
O5 S2 O4 110.8(9) . .
O3 S2 O4 102.2(10) . .
O5 S2 C54 110.4(9) . .
O3 S2 C54 112.6(9) . .
O4 S2 C54 99.7(9) . .
O7 S3 O7 136.3(16) . 10
O7 S3 O6 109.0(7) . .
O7 S3 O6 109.0(7) 10 .
O7 S3 C55 95.9(8) . .
O7 S3 C55 95.9(8) 10 .
O6 S3 C55 103.2(12) . .
O10 S4 O9 120.9(5) . .
O10 S4 O9 120.9(5) . 5_766
O9 S4 O9 118.1(10) . 5_766
O10 S4 C61 94.1(7) . 5_766
O9 S4 C61 92.6(9) . 5_766
O9 S4 C61 83.2(9) 5_766 5_766
O10 S4 C61 94.1(7) . .
O9 S4 C61 83.2(8) . .
O9 S4 C61 92.6(9) 5_766 .
C61 S4 C61 171.8(13) 5_766 .
N1 Co1 N6 89.5(3) . .
N1 Co1 N5 103.6(4) . .
N6 Co1 N5 76.2(3) . .
N1 Co1 N8 100.8(3) . 2_655
N6 Co1 N8 169.3(3) . 2_655
N5 Co1 N8 98.6(3) . 2_655
N1 Co1 N2 78.8(4) . .
N6 Co1 N2 94.5(3) . .
N5 Co1 N2 170.3(3) . .
N8 Co1 N2 90.1(3) 2_655 .
N1 Co1 N7 172.9(4) . 2_655
N6 Co1 N7 91.7(3) . 2_655
N5 Co1 N7 83.5(3) . 2_655
N8 Co1 N7 78.3(3) 2_655 2_655
N2 Co1 N7 94.1(3) . 2_655
N4 Co2 N4 101.1(4) 2_655 3_665
N4 Co2 N4 101.1(4) 2_655 .
N4 Co2 N4 101.1(4) 3_665 .
N4 Co2 N3 87.3(4) 2_655 3_665
N4 Co2 N3 76.0(4) 3_665 3_665
N4 Co2 N3 171.5(4) . 3_665
N4 Co2 N3 76.0(4) 2_655 2_655
N4 Co2 N3 171.5(4) 3_665 2_655
N4 Co2 N3 87.3(4) . 2_655
N3 Co2 N3 95.8(4) 3_665 2_655
N4 Co2 N3 171.5(4) 2_655 .
N4 Co2 N3 87.3(4) 3_665 .
N4 Co2 N3 76.0(4) . .
N3 Co2 N3 95.8(4) 3_665 .
N3 Co2 N3 95.8(4) 2_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.494(15) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 C3 1.3900 .
C2 C7 1.3900 .
C3 C4 1.3900 .
C3 H3 0.9500 .
C4 C5 1.3900 .
C4 H4 0.9500 .
C5 C6 1.3900 .
C5 N1 1.409(11) .
C6 C7 1.3900 .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 N1 1.333(14) .
C8 C9 1.469(16) .
C8 H8 0.9500 .
C9 N2 1.353(13) .
C9 C13 1.374(16) .
C10 N2 1.319(13) .
C10 C11 1.329(14) .
C10 H10 0.9500 .
C11 C12 1.397(16) .
C11 C14 1.527(15) .
C12 C13 1.414(18) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 C18 1.340(17) .
C14 C15 1.362(15) .
C15 N3 1.368(15) .
C15 H15 0.9500 .
C16 N3 1.336(16) .
C16 C19 1.364(17) .
C16 C17 1.397(18) .
C17 C18 1.42(2) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 N4 1.290(14) .
C19 H19 0.9500 .
C20 C21 1.3900 .
C20 C25 1.3900 .
C20 N4 1.456(16) .
C21 C22 1.3900 .
C21 H21 0.9500 .
C22 C23 1.3900 .
C22 H22 0.9500 .
C23 C24 1.3900 .
C23 C26 1.547(7) .
C24 C25 1.3900 .
C24 H24 0.9500 .
C25 H25 0.9500 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 C28 1.575(15) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 C29 1.3900 .
C28 C33 1.3900 .
C29 C30 1.3900 .
C29 H29 0.9500 .
C30 C31 1.3900 .
C30 H30 0.9500 .
C31 C32 1.3900 .
C31 N5 1.431(10) .
C32 C33 1.3900 .
C32 H32 0.9500 .
C33 H33 0.9500 .
C34 N5 1.282(13) .
C34 C35 1.424(15) .
C34 H34 0.9500 .
C35 N6 1.317(13) .
C35 C39 1.436(16) .
C36 N6 1.403(14) .
C36 C37 1.420(16) .
C36 H36 0.9500 .
C37 C38 1.323(16) .
C37 C40 1.530(16) .
C38 C39 1.433(16) .
C38 H38 0.9500 .
C39 H39 0.9500 .
C40 C44 1.360(16) .
C40 C41 1.408(15) .
C41 N7 1.310(14) .
C41 H41 0.9500 .
C42 C43 1.373(16) .
C42 N7 1.395(13) .
C42 C45 1.416(16) .
C43 C44 1.409(16) .
C43 H43 0.9500 .
C44 H44 0.9500 .
C45 N8 1.278(13) .
C45 H45 0.9500 .
C46 C51 1.347(16) .
C46 C47 1.433(17) .
C46 N8 1.439(14) .
C47 C48 1.366(15) .
C47 H47 0.9500 .
C48 C49 1.425(16) .
C48 H48 0.9500 .
C49 C50 1.406(17) .
C49 C52 1.520(16) .
C50 C51 1.353(16) .
C50 H50 0.9500 .
C51 H51 0.9500 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C54 F4 1.359(12) .
C54 F5 1.365(12) .
C54 F3 1.372(12) .
C54 S2 1.69(2) .
C55 F7 1.359(12) 10
C55 F7 1.359(12) .
C55 F6 1.360(12) .
C55 S3 1.90(3) .
C57 N1A 1.097(10) .
C57 C58 1.490(10) .
C59 N2A 1.182(19) .
C59 C60 1.47(2) .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C61 F9 1.41(2) .
C61 F10 1.41(2) .
C61 F8 1.41(2) .
C61 S4 1.79(4) .
C62 F2 1.247(17) 5_766
C62 F2 1.358(11) .
C62 F11 1.361(10) .
C62 F1 1.362(10) .
C62 C62 1.42(2) 5_766
C62 S1 1.713(10) .
N1 Co1 2.111(10) .
N2 Co1 2.147(9) .
N3 Co2 2.144(11) .
N4 Co2 2.110(11) .
N5 Co1 2.136(10) .
N6 Co1 2.124(9) .
N7 Co1 2.176(9) 3_665
N8 Co1 2.143(8) 3_665
C58 H58A 0.9600 .
C58 H58B 0.9600 .
C58 H58C 0.9600 .
O1 S1 1.369(9) .
O2 S1 1.459(9) .
O3 S2 1.412(11) .
O4 S2 1.445(10) .
O5 S2 1.405(10) .
O6 S3 1.407(10) .
O7 S3 1.306(16) .
O9 S4 1.395(10) .
O10 S4 1.394(14) .
F2 F11 1.074(17) 5_766
F2 F2 1.22(3) 5_766
F2 C62 1.247(18) 5_766
F11 F2 1.074(17) 5_766
S1 O1 1.369(9) 5_766
S1 O2 1.459(10) 5_766
S1 C62 1.713(10) 5_766
S3 O7 1.306(16) 10
S4 O9 1.395(10) 5_766
S4 C61 1.79(4) 5_766
Co1 N8 2.143(8) 2_655
Co1 N7 2.176(9) 2_655
Co2 N4 2.110(11) 2_655
Co2 N4 2.110(12) 3_665
Co2 N3 2.144(11) 3_665
Co2 N3 2.144(11) 2_655
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C7 C2 C3 C4 0.0 . . . .
C1 C2 C3 C4 -178.0(11) . . . .
C2 C3 C4 C5 0.0 . . . .
C3 C4 C5 C6 0.0 . . . .
C3 C4 C5 N1 -175.9(11) . . . .
C4 C5 C6 C7 0.0 . . . .
N1 C5 C6 C7 175.9(11) . . . .
C5 C6 C7 C2 0.0 . . . .
C3 C2 C7 C6 0.0 . . . .
C1 C2 C7 C6 177.8(12) . . . .
N1 C8 C9 N2 -1.1(13) . . . .
N1 C8 C9 C13 -177.9(10) . . . .
N2 C10 C11 C12 -2.5(16) . . . .
N2 C10 C11 C14 172.5(9) . . . .
C10 C11 C12 C13 2.4(15) . . . .
C14 C11 C12 C13 -172.6(9) . . . .
N2 C9 C13 C12 -1.8(15) . . . .
C8 C9 C13 C12 174.9(9) . . . .
C11 C12 C13 C9 -0.4(16) . . . .
C10 C11 C14 C18 -57.1(16) . . . .
C12 C11 C14 C18 117.9(12) . . . .
C10 C11 C14 C15 125.9(12) . . . .
C12 C11 C14 C15 -59.2(14) . . . .
C18 C14 C15 N3 -3.5(17) . . . .
C11 C14 C15 N3 173.7(10) . . . .
N3 C16 C17 C18 5(2) . . . .
C19 C16 C17 C18 176.9(13) . . . .
C15 C14 C18 C17 6.8(19) . . . .
C11 C14 C18 C17 -170.4(12) . . . .
C16 C17 C18 C14 -8(2) . . . .
N3 C16 C19 N4 -5.1(19) . . . .
C17 C16 C19 N4 -177.0(13) . . . .
C25 C20 C21 C22 0.0 . . . .
N4 C20 C21 C22 179(2) . . . .
C20 C21 C22 C23 0.0 . . . .
C21 C22 C23 C24 0.0 . . . .
C21 C22 C23 C26 164(3) . . . .
C22 C23 C24 C25 0.0 . . . .
C26 C23 C24 C25 -164(3) . . . .
C23 C24 C25 C20 0.0 . . . .
C21 C20 C25 C24 0.0 . . . .
N4 C20 C25 C24 -179(2) . . . .
C33 C28 C29 C30 0.0 . . . .
C27 C28 C29 C30 177.4(16) . . . .
C28 C29 C30 C31 0.0 . . . .
C29 C30 C31 C32 0.0 . . . .
C29 C30 C31 N5 -174.2(13) . . . .
C30 C31 C32 C33 0.0 . . . .
N5 C31 C32 C33 174.1(13) . . . .
C31 C32 C33 C28 0.0 . . . .
C29 C28 C33 C32 0.0 . . . .
C27 C28 C33 C32 -177.6(14) . . . .
N5 C34 C35 N6 4.7(15) . . . .
N5 C34 C35 C39 -176.5(11) . . . .
N6 C36 C37 C38 -2.2(17) . . . .
N6 C36 C37 C40 174.2(9) . . . .
C36 C37 C38 C39 4.7(18) . . . .
C40 C37 C38 C39 -171.5(10) . . . .
C37 C38 C39 C35 -3.0(17) . . . .
N6 C35 C39 C38 -1.5(17) . . . .
C34 C35 C39 C38 179.8(10) . . . .
C38 C37 C40 C44 122.1(13) . . . .
C36 C37 C40 C44 -54.3(16) . . . .
C38 C37 C40 C41 -51.4(16) . . . .
C36 C37 C40 C41 132.2(11) . . . .
C44 C40 C41 N7 -0.9(18) . . . .
C37 C40 C41 N7 172.9(10) . . . .
N7 C42 C43 C44 -5.5(18) . . . .
C45 C42 C43 C44 176.1(12) . . . .
C41 C40 C44 C43 1.1(18) . . . .
C37 C40 C44 C43 -172.3(11) . . . .
C42 C43 C44 C40 2.1(19) . . . .
C43 C42 C45 N8 -178.2(12) . . . .
N7 C42 C45 N8 3.4(17) . . . .
C51 C46 C47 C48 -1(2) . . . .
N8 C46 C47 C48 179.5(12) . . . .
C46 C47 C48 C49 3.1(19) . . . .
C47 C48 C49 C50 -2.4(19) . . . .
C47 C48 C49 C52 -179.4(12) . . . .
C48 C49 C50 C51 -1(2) . . . .
C52 C49 C50 C51 176.0(12) . . . .
C47 C46 C51 C50 -3(2) . . . .
N8 C46 C51 C50 177.1(12) . . . .
C49 C50 C51 C46 4(2) . . . .
C9 C8 N1 C5 174.2(9) . . . .
C9 C8 N1 Co1 -5.0(11) . . . .
C4 C5 N1 C8 -46.6(12) . . . .
C6 C5 N1 C8 137.5(8) . . . .
C4 C5 N1 Co1 132.4(7) . . . .
C6 C5 N1 Co1 -43.5(12) . . . .
C11 C10 N2 C9 0.3(16) . . . .
C11 C10 N2 Co1 178.8(8) . . . .
C13 C9 N2 C10 1.9(15) . . . .
C8 C9 N2 C10 -174.9(9) . . . .
C13 C9 N2 Co1 -176.9(8) . . . .
C8 C9 N2 Co1 6.3(11) . . . .
C19 C16 N3 C15 -174.3(11) . . . .
C17 C16 N3 C15 -2.7(19) . . . .
C19 C16 N3 Co2 6.8(15) . . . .
C17 C16 N3 Co2 178.4(11) . . . .
C14 C15 N3 C16 1.4(17) . . . .
C14 C15 N3 Co2 -179.8(8) . . . .
C16 C19 N4 C20 -175.8(18) . . . .
C16 C19 N4 Co2 0.5(15) . . . .
C21 C20 N4 C19 93(2) . . . .
C25 C20 N4 C19 -88(2) . . . .
C21 C20 N4 Co2 -83(2) . . . .
C25 C20 N4 Co2 96.1(17) . . . .
C35 C34 N5 C31 -177.0(10) . . . .
C35 C34 N5 Co1 -12.9(13) . . . .
C30 C31 N5 C34 -141.4(10) . . . .
C32 C31 N5 C34 44.5(14) . . . .
C30 C31 N5 Co1 56.9(12) . . . .
C32 C31 N5 Co1 -117.3(8) . . . .
C34 C35 N6 C36 -177.3(9) . . . .
C39 C35 N6 C36 4.0(15) . . . .
C34 C35 N6 Co1 6.2(12) . . . .
C39 C35 N6 Co1 -172.5(9) . . . .
C37 C36 N6 C35 -2.3(14) . . . .
C37 C36 N6 Co1 173.6(7) . . . .
C40 C41 N7 C42 -2.5(16) . . . .
C40 C41 N7 Co1 -175.1(8) . . . 3_665
C43 C42 N7 C41 5.7(16) . . . .
C45 C42 N7 C41 -175.9(10) . . . .
C43 C42 N7 Co1 179.7(9) . . . 3_665
C45 C42 N7 Co1 -1.8(12) . . . 3_665
C42 C45 N8 C46 174.7(11) . . . .
C42 C45 N8 Co1 -2.9(14) . . . 3_665
C51 C46 N8 C45 -49.2(17) . . . .
C47 C46 N8 C45 130.7(12) . . . .
C51 C46 N8 Co1 127.9(11) . . . 3_665
C47 C46 N8 Co1 -52.2(16) . . . 3_665
F2 C62 F2 F11 -122(2) 5_766 . . 5_766
F11 C62 F2 F11 -140.4(14) . . . 5_766
F1 C62 F2 F11 107.4(19) . . . 5_766
C62 C62 F2 F11 -44.7(15) 5_766 . . 5_766
S1 C62 F2 F11 -12.2(19) . . . 5_766
F11 C62 F2 F2 -18.8(13) . . . 5_766
F1 C62 F2 F2 -131.0(15) . . . 5_766
C62 C62 F2 F2 76.9(14) 5_766 . . 5_766
S1 C62 F2 F2 109.5(13) . . . 5_766
F2 C62 F2 C62 -76.9(14) 5_766 . . 5_766
F11 C62 F2 C62 -95.7(14) . . . 5_766
F1 C62 F2 C62 152.0(13) . . . 5_766
S1 C62 F2 C62 32.5(8) . . . 5_766
F2 C62 F11 F2 20.8(14) . . . 5_766
F1 C62 F11 F2 130.4(13) . . . 5_766
C62 C62 F11 F2 -33.5(13) 5_766 . . 5_766
S1 C62 F11 F2 -101.3(16) . . . 5_766
F2 C62 S1 O1 109.1(13) 5_766 . . 5_766
F2 C62 S1 O1 48.0(13) . . . 5_766
F11 C62 S1 O1 164.7(11) . . . 5_766
F1 C62 S1 O1 -68.1(12) . . . 5_766
C62 C62 S1 O1 76.2(12) 5_766 . . 5_766
F2 C62 S1 O1 -91.7(14) 5_766 . . .
F2 C62 S1 O1 -152.8(10) . . . .
F11 C62 S1 O1 -36.0(13) . . . .
F1 C62 S1 O1 91.2(11) . . . .
C62 C62 S1 O1 -124.5(10) 5_766 . . .
F2 C62 S1 O2 172.1(17) 5_766 . . .
F2 C62 S1 O2 111.0(14) . . . .
F11 C62 S1 O2 -132.2(16) . . . .
F1 C62 S1 O2 -5.0(12) . . . .
C62 C62 S1 O2 139.3(15) 5_766 . . .
F2 C62 S1 O2 -1.6(15) 5_766 . . 5_766
F2 C62 S1 O2 -62.7(12) . . . 5_766
F11 C62 S1 O2 54.0(14) . . . 5_766
F1 C62 S1 O2 -178.8(12) . . . 5_766
C62 C62 S1 O2 -34.5(13) 5_766 . . 5_766
F2 C62 S1 C62 32.8(10) 5_766 . . 5_766
F2 C62 S1 C62 -28.3(8) . . . 5_766
F11 C62 S1 C62 88.5(14) . . . 5_766
F1 C62 S1 C62 -144.3(18) . . . 5_766
F4 C54 S2 O5 -54.7(13) . . . .
F5 C54 S2 O5 -172.0(11) . . . .
F3 C54 S2 O5 66.8(13) . . . .
F4 C54 S2 O3 169.7(11) . . . .
F5 C54 S2 O3 52.4(14) . . . .
F3 C54 S2 O3 -68.8(13) . . . .
F4 C54 S2 O4 62.0(13) . . . .
F5 C54 S2 O4 -55.3(13) . . . .
F3 C54 S2 O4 -176.5(12) . . . .
F7 C55 S3 O7 173.2(13) 10 . . .
F7 C55 S3 O7 48.9(14) . . . .
F6 C55 S3 O7 -68.9(8) . . . .
F7 C55 S3 O7 -48.9(14) 10 . . 10
F7 C55 S3 O7 -173.2(13) . . . 10
F6 C55 S3 O7 68.9(8) . . . 10
F7 C55 S3 O6 62.1(11) 10 . . .
F7 C55 S3 O6 -62.1(11) . . . .
F6 C55 S3 O6 180.0 . . . .
F9 C61 S4 O10 -52.5(17) . . . .
F10 C61 S4 O10 75.1(17) . . . .
F8 C61 S4 O10 -174.0(14) . . . .
F9 C61 S4 O9 68.1(17) . . . .
F10 C61 S4 O9 -164.3(19) . . . .
F8 C61 S4 O9 -53.3(15) . . . .
F9 C61 S4 O9 -173.8(17) . . . 5_766
F10 C61 S4 O9 -46.2(18) . . . 5_766
F8 C61 S4 O9 64.8(15) . . . 5_766
F9 C61 S4 C61 127.5(17) . . . 5_766
F10 C61 S4 C61 -104.9(17) . . . 5_766
F8 C61 S4 C61 6.0(14) . . . 5_766
C8 N1 Co1 N6 -88.4(8) . . . .
C5 N1 Co1 N6 92.7(10) . . . .
C8 N1 Co1 N5 -164.0(7) . . . .
C5 N1 Co1 N5 17.0(10) . . . .
C8 N1 Co1 N8 94.3(7) . . . 2_655
C5 N1 Co1 N8 -84.7(10) . . . 2_655
C8 N1 Co1 N2 6.3(7) . . . .
C5 N1 Co1 N2 -172.6(10) . . . .
C8 N1 Co1 N7 12(3) . . . 2_655
C5 N1 Co1 N7 -167(2) . . . 2_655
C35 N6 Co1 N1 -113.7(7) . . . .
C36 N6 Co1 N1 70.4(9) . . . .
C35 N6 Co1 N5 -9.6(7) . . . .
C36 N6 Co1 N5 174.5(9) . . . .
C35 N6 Co1 N8 52(2) . . . 2_655
C36 N6 Co1 N8 -123.9(19) . . . 2_655
C35 N6 Co1 N2 167.6(7) . . . .
C36 N6 Co1 N2 -8.3(9) . . . .
C35 N6 Co1 N7 73.3(7) . . . 2_655
C36 N6 Co1 N7 -102.6(9) . . . 2_655
C34 N5 Co1 N1 98.0(8) . . . .
C31 N5 Co1 N1 -99.4(9) . . . .
C34 N5 Co1 N6 11.9(7) . . . .
C31 N5 Co1 N6 174.5(9) . . . .
C34 N5 Co1 N8 -158.6(8) . . . 2_655
C31 N5 Co1 N8 4.0(9) . . . 2_655
C34 N5 Co1 N2 -5(2) . . . .
C31 N5 Co1 N2 157.4(17) . . . .
C34 N5 Co1 N7 -81.5(8) . . . 2_655
C31 N5 Co1 N7 81.1(9) . . . 2_655
C10 N2 Co1 N1 174.7(9) . . . .
C9 N2 Co1 N1 -6.7(6) . . . .
C10 N2 Co1 N6 -96.7(9) . . . .
C9 N2 Co1 N6 81.9(6) . . . .
C10 N2 Co1 N5 -80(2) . . . .
C9 N2 Co1 N5 99(2) . . . .
C10 N2 Co1 N8 73.7(9) . . . 2_655
C9 N2 Co1 N8 -107.7(7) . . . 2_655
C10 N2 Co1 N7 -4.6(9) . . . 2_655
C9 N2 Co1 N7 174.0(6) . . . 2_655
C19 N4 Co2 N4 -169.5(9) . . . 2_655
C20 N4 Co2 N4 7.0(16) . . . 2_655
C19 N4 Co2 N4 86.7(11) . . . 3_665
C20 N4 Co2 N4 -96.9(15) . . . 3_665
C19 N4 Co2 N3 17(3) . . . 3_665
C20 N4 Co2 N3 -166(3) . . . 3_665
C19 N4 Co2 N3 -94.3(9) . . . 2_655
C20 N4 Co2 N3 82.1(16) . . . 2_655
C19 N4 Co2 N3 2.3(9) . . . .
C20 N4 Co2 N3 178.8(16) . . . .
C16 N3 Co2 N4 66(3) . . . 2_655
C15 N3 Co2 N4 -113(3) . . . 2_655
C16 N3 Co2 N4 -107.0(9) . . . 3_665
C15 N3 Co2 N4 74.2(10) . . . 3_665
C16 N3 Co2 N4 -4.9(9) . . . .
C15 N3 Co2 N4 176.3(10) . . . .
C16 N3 Co2 N3 177.4(8) . . . 3_665
C15 N3 Co2 N3 -1.5(11) . . . 3_665
C16 N3 Co2 N3 80.9(11) . . . 2_655
C15 N3 Co2 N3 -97.9(7) . . . 2_655
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 7 0 ' '
2 0.000 -0.001 0.250 2947 668 ' '
3 0.000 0.000 0.500 7 0 ' '
4 0.000 0.000 0.750 2947 668 ' '
5 0.333 0.667 0.750 55 20 ' '
6 0.667 0.333 0.250 55 20 ' '
