#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:48:43 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178964 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/93/4119350.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_4119350
loop_
_publ_author_name
'Imogen A. Riddell'
'Yana R. Hristova'
'Jack K. Clegg'
'Christopher S. Wood'
'Boris Breiner'
'Jonathan R. Nitschke'
_publ_section_title
;
 Five Discrete Multinuclear Metal-Organic Assemblies from One Ligand:
 Deciphering the Effects of Different Templates
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2723
_journal_page_last               2733
_journal_paper_doi               10.1021/ja311285b
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety
;
C144 H108 Fe4 N24, 4(Cl O4), 4(C2 S2 N O4 F6), 10(C2 H3 N), 10(C6 H14 O)
;
_chemical_formula_sum            'C232 H278 Cl4 F24 Fe4 N38 O42 S8'
_chemical_formula_weight         5348.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.230(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.8277(5)
_cell_length_b                   37.9763(16)
_cell_length_c                   22.2878(5)
_cell_measurement_reflns_used    6832
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      51.0121
_cell_measurement_theta_min      2.9163
_cell_volume                     22645.3(12)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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     1.54184
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_av_sigmaI/netI    0.0922
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25910
_diffrn_reflns_theta_full        51.07
_diffrn_reflns_theta_max         51.07
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    4.014
_exptl_absorpt_correction_T_max  0.714
_exptl_absorpt_correction_T_min  0.124
_exptl_absorpt_correction_type   analytical
_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)
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            purple
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_description       plate
_exptl_crystal_F_000             10512
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
;
_refine_diff_density_max         0.945
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         12078
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1309
_refine_ls_R_factor_gt           0.1003
_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)+(0.1804P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2694
_refine_ls_wR_factor_ref         0.2956
_reflns_number_gt                6706
_reflns_number_total             12078
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja311285b_si_001_01.cif
_cod_data_source_block           FeClO4
_cod_database_code               4119350
loop_
_symmetry_equiv_pos_as_xyz
'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, -y, -z'
'x, -y, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.7753(2) 0.38225(19) 0.2193(3) 0.143(2) Uani 1 1 d G
C2 C 0.8152(3) 0.4017(2) 0.2452(3) 0.143(2) Uani 1 1 d G
H2 H 0.8185 0.4052 0.2875 0.171 Uiso 1 1 calc R
C3 C 0.8502(2) 0.41608(19) 0.2092(3) 0.143(2) Uani 1 1 d G
H3 H 0.8774 0.4294 0.2270 0.171 Uiso 1 1 calc R
C4 C 0.8453(2) 0.41099(19) 0.1473(3) 0.143(2) Uani 1 1 d G
H4 H 0.8692 0.4208 0.1227 0.171 Uiso 1 1 calc R
C5 C 0.8055(3) 0.3915(2) 0.1214(3) 0.143(2) Uani 1 1 d G
H5 H 0.8021 0.3881 0.0791 0.171 Uiso 1 1 calc R
C6 C 0.7705(2) 0.37716(19) 0.1573(3) 0.143(2) Uani 1 1 d G
H6 H 0.7432 0.3639 0.1396 0.171 Uiso 1 1 calc R
C7 C 0.7430(2) 0.3358(2) 0.2715(3) 0.066(2) Uani 1 1 d .
H7 H 0.7706 0.3216 0.2622 0.079 Uiso 1 1 calc R
C8 C 0.7019(3) 0.3232(2) 0.3078(3) 0.072(2) Uani 1 1 d .
C9 C 0.6314(2) 0.3391(2) 0.3546(3) 0.062(2) Uani 1 1 d .
H9 H 0.6079 0.3565 0.3642 0.075 Uiso 1 1 calc R
C10 C 0.6295(3) 0.3058(3) 0.3800(3) 0.072(2) Uani 1 1 d .
C11 C 0.6640(3) 0.2807(2) 0.3647(3) 0.077(2) Uani 1 1 d .
H11 H 0.6609 0.2573 0.3793 0.093 Uiso 1 1 calc R
C12 C 0.7012(3) 0.2880(2) 0.3305(4) 0.080(2) Uani 1 1 d .
H12 H 0.7257 0.2711 0.3217 0.096 Uiso 1 1 calc R
C13 C 0.5918(3) 0.2979(3) 0.4250(3) 0.068(2) Uani 1 1 d .
C14 C 0.5660(3) 0.2689(3) 0.4200(3) 0.073(2) Uani 1 1 d .
H14 H 0.5689 0.2550 0.3850 0.088 Uiso 1 1 calc R
C15 C 0.5316(3) 0.2785(3) 0.5108(3) 0.080(3) Uani 1 1 d .
C16 C 0.5539(3) 0.3102(3) 0.5159(3) 0.094(3) Uani 1 1 d .
H16 H 0.5478 0.3257 0.5481 0.112 Uiso 1 1 calc R
C17 C 0.5870(3) 0.3199(3) 0.4717(4) 0.103(3) Uani 1 1 d .
H17 H 0.6053 0.3414 0.4749 0.124 Uiso 1 1 calc R
C18 C 0.4976(3) 0.2602(3) 0.5532(3) 0.093(3) Uani 1 1 d .
H18 H 0.4901 0.2713 0.5897 0.112 Uiso 1 1 calc R
C19 C 0.44971(15) 0.21678(17) 0.58301(19) 0.0950(13) Uani 1 1 d G
C20 C 0.39864(16) 0.21324(17) 0.56874(17) 0.0950(13) Uani 1 1 d G
H20 H 0.3840 0.2226 0.5320 0.114 Uiso 1 1 calc R
C21 C 0.36905(12) 0.19605(17) 0.60819(19) 0.0950(13) Uani 1 1 d G
H21 H 0.3341 0.1936 0.5984 0.114 Uiso 1 1 calc R
C22 C 0.39053(15) 0.18241(16) 0.66191(18) 0.0950(13) Uani 1 1 d G
H22 H 0.3703 0.1707 0.6889 0.114 Uiso 1 1 calc R
C23 C 0.44160(15) 0.18596(17) 0.67618(16) 0.0950(13) Uani 1 1 d G
H23 H 0.4563 0.1766 0.7129 0.114 Uiso 1 1 calc R
C24 C 0.47119(12) 0.20314(18) 0.63673(19) 0.0950(13) Uani 1 1 d G
H24 H 0.5061 0.2056 0.6465 0.114 Uiso 1 1 calc R
C25 C 0.6973(4) 0.46445(18) 0.2318(4) 0.170(2) Uani 1 1 d G
C26 C 0.6638(3) 0.4864(3) 0.2584(4) 0.170(2) Uani 1 1 d G
H26 H 0.6315 0.4780 0.2659 0.204 Uiso 1 1 calc R
C27 C 0.6776(3) 0.5206(2) 0.2741(4) 0.170(2) Uani 1 1 d G
H27 H 0.6547 0.5356 0.2923 0.204 Uiso 1 1 calc R
C28 C 0.7248(4) 0.53295(18) 0.2633(4) 0.170(2) Uani 1 1 d G
H28 H 0.7343 0.5564 0.2740 0.204 Uiso 1 1 calc R
C29 C 0.7583(3) 0.5110(3) 0.2366(4) 0.170(2) Uani 1 1 d G
H29 H 0.7907 0.5194 0.2292 0.204 Uiso 1 1 calc R
C30 C 0.7446(3) 0.4768(2) 0.2209(4) 0.170(2) Uani 1 1 d G
H30 H 0.7675 0.4618 0.2027 0.204 Uiso 1 1 calc R
C31 C 0.6615(3) 0.4239(3) 0.1603(4) 0.078(2) Uani 1 1 d .
H31 H 0.6600 0.4420 0.1308 0.093 Uiso 1 1 calc R
C32 C 0.6454(3) 0.3902(2) 0.1455(3) 0.070(2) Uani 1 1 d .
C33 C 0.6348(2) 0.3328(2) 0.1874(3) 0.067(2) Uani 1 1 d .
H33 H 0.6361 0.3173 0.2208 0.080 Uiso 1 1 calc R
C34 C 0.6217(2) 0.3207(2) 0.1292(3) 0.0607(18) Uani 1 1 d .
C35 C 0.6207(3) 0.3403(3) 0.0807(3) 0.074(2) Uani 1 1 d .
H35 H 0.6143 0.3304 0.0417 0.089 Uiso 1 1 calc R
C36 C 0.6298(3) 0.3778(3) 0.0893(3) 0.082(2) Uani 1 1 d .
H36 H 0.6249 0.3936 0.0563 0.099 Uiso 1 1 calc R
C37 C 0.6150(2) 0.2818(2) 0.1209(3) 0.066(2) Uani 1 1 d .
C38 C 0.5714(2) 0.2680(3) 0.0899(3) 0.062(2) Uani 1 1 d .
H38 H 0.5452 0.2841 0.0786 0.074 Uiso 1 1 calc R
C39 C 0.6008(2) 0.2115(3) 0.0917(3) 0.070(2) Uani 1 1 d .
C40 C 0.6439(3) 0.2214(2) 0.1283(3) 0.069(2) Uani 1 1 d .
H40 H 0.6678 0.2045 0.1431 0.083 Uiso 1 1 calc R
C41 C 0.6497(3) 0.2568(3) 0.1417(3) 0.077(2) Uani 1 1 d .
H41 H 0.6785 0.2641 0.1660 0.093 Uiso 1 1 calc R
C42 C 0.5909(3) 0.1766(2) 0.0711(3) 0.067(2) Uani 1 1 d .
H42 H 0.6141 0.1580 0.0793 0.080 Uiso 1 1 calc R
C43 C 0.5369(2) 0.13688(16) 0.0178(3) 0.085(2) Uani 1 1 d G
C44 C 0.5528(2) 0.1269(2) -0.0377(3) 0.110(3) Uani 1 1 d G
H44 H 0.5737 0.1421 -0.0585 0.132 Uiso 1 1 calc R
C45 C 0.5382(3) 0.0946(2) -0.0626(3) 0.119(4) Uani 1 1 d G
H45 H 0.5491 0.0878 -0.1005 0.143 Uiso 1 1 calc R
C46 C 0.5077(3) 0.07233(17) -0.0320(4) 0.136(5) Uani 1 1 d G
H46 H 0.4977 0.0503 -0.0491 0.163 Uiso 1 1 calc R
C47 C 0.4918(3) 0.08232(18) 0.0234(4) 0.156(5) Uani 1 1 d G
H47 H 0.4709 0.0671 0.0443 0.187 Uiso 1 1 calc R
C48 C 0.5064(2) 0.1146(2) 0.0483(2) 0.116(3) Uani 1 1 d G
H48 H 0.4955 0.1214 0.0862 0.139 Uiso 1 1 calc R
C49 C 0.74423(15) 0.41715(18) 0.3733(3) 0.1162(17) Uani 1 1 d G
C50 C 0.7714(2) 0.44833(15) 0.3737(3) 0.1162(17) Uani 1 1 d G
H50 H 0.7570 0.4688 0.3552 0.139 Uiso 1 1 calc R
C51 C 0.81958(19) 0.44950(15) 0.4012(3) 0.1162(17) Uani 1 1 d G
H51 H 0.8381 0.4708 0.4014 0.139 Uiso 1 1 calc R
C52 C 0.84062(15) 0.41948(18) 0.4282(3) 0.1162(17) Uani 1 1 d G
H52 H 0.8736 0.4203 0.4470 0.139 Uiso 1 1 calc R
C53 C 0.8135(2) 0.38830(15) 0.4278(3) 0.1162(17) Uani 1 1 d G
H53 H 0.8279 0.3678 0.4463 0.139 Uiso 1 1 calc R
C54 C 0.76527(19) 0.38713(15) 0.4003(3) 0.109(3) Uani 1 1 d G
H54 H 0.7467 0.3658 0.4001 0.131 Uiso 1 1 calc R
C55 C 0.6602(3) 0.4317(2) 0.3733(4) 0.087(2) Uani 1 1 d .
H55 H 0.6667 0.4429 0.4112 0.104 Uiso 1 1 calc R
C56 C 0.6105(3) 0.4305(3) 0.3418(4) 0.093(3) Uani 1 1 d .
C57 C 0.5648(3) 0.4097(2) 0.2558(3) 0.073(2) Uani 1 1 d .
H57 H 0.5624 0.3965 0.2194 0.088 Uiso 1 1 calc R
C58 C 0.5244(3) 0.4274(3) 0.2721(4) 0.089(3) Uani 1 1 d .
C59 C 0.5256(3) 0.4466(3) 0.3240(4) 0.103(3) Uani 1 1 d .
H59 H 0.4961 0.4566 0.3380 0.124 Uiso 1 1 calc R
C60 C 0.5699(3) 0.4507(3) 0.3538(5) 0.122(4) Uani 1 1 d .
H60 H 0.5736 0.4681 0.3843 0.146 Uiso 1 1 calc R
C61 C 0.5782(2) 0.18711(19) 0.55325(17) 0.1232(18) Uani 1 1 d G
C62 C 0.56975(19) 0.15767(17) 0.5882(2) 0.1232(18) Uani 1 1 d G
H62 H 0.5506 0.1385 0.5714 0.148 Uiso 1 1 calc R
C63 C 0.5893(2) 0.15622(16) 0.6476(2) 0.1232(18) Uani 1 1 d G
H63 H 0.5835 0.1361 0.6715 0.148 Uiso 1 1 calc R
C64 C 0.6172(2) 0.18421(19) 0.67221(17) 0.1232(18) Uani 1 1 d G
H64 H 0.6306 0.1832 0.7129 0.148 Uiso 1 1 calc R
C65 C 0.62571(19) 0.21364(16) 0.6373(2) 0.1232(18) Uani 1 1 d G
H65 H 0.6448 0.2328 0.6541 0.148 Uiso 1 1 calc R
C66 C 0.6062(2) 0.21509(17) 0.5778(2) 0.1232(18) Uani 1 1 d G
H66 H 0.6120 0.2352 0.5540 0.148 Uiso 1 1 calc R
C67 C 0.5847(3) 0.1789(3) 0.4535(3) 0.100(3) Uani 1 1 d .
H67 H 0.6175 0.1702 0.4632 0.120 Uiso 1 1 calc R
C68 C 0.5643(3) 0.1810(2) 0.3906(3) 0.081(2) Uani 1 1 d .
C69 C 0.4949(3) 0.1977(2) 0.3302(3) 0.073(2) Uani 1 1 d .
H69 H 0.4623 0.2076 0.3265 0.088 Uiso 1 1 calc R
C70 C 0.5147(3) 0.1859(3) 0.2799(3) 0.088(3) Uani 1 1 d .
C71 C 0.5647(4) 0.1734(3) 0.2846(4) 0.106(3) Uani 1 1 d .
H71 H 0.5811 0.1677 0.2495 0.127 Uiso 1 1 calc R
C72 C 0.5887(3) 0.1698(3) 0.3400(3) 0.109(3) Uani 1 1 d .
H72 H 0.6213 0.1599 0.3447 0.130 Uiso 1 1 calc R
N1 N 0.73714(19) 0.36763(18) 0.2545(2) 0.0639(16) Uani 1 1 d .
N2 N 0.6665(2) 0.34697(18) 0.3166(3) 0.0731(18) Uani 1 1 d .
N3 N 0.53471(18) 0.25701(17) 0.4621(2) 0.0677(17) Uani 1 1 d .
N4 N 0.4807(2) 0.2321(2) 0.5404(2) 0.0661(17) Uani 1 1 d .
N5 N 0.6786(2) 0.43042(18) 0.2151(3) 0.0806(18) Uani 1 1 d .
N6 N 0.64582(19) 0.3685(2) 0.1948(3) 0.0735(18) Uani 1 1 d .
N7 N 0.56402(19) 0.23457(19) 0.0754(2) 0.0582(15) Uani 1 1 d .
N8 N 0.54766(18) 0.17137(17) 0.0398(2) 0.0609(16) Uani 1 1 d .
N9 N 0.6956(2) 0.41587(19) 0.3446(3) 0.0821(19) Uani 1 1 d .
N10 N 0.6092(2) 0.41024(16) 0.2902(3) 0.0690(16) Uani 1 1 d .
N11 N 0.55885(19) 0.18843(19) 0.4927(2) 0.0743(19) Uani 1 1 d .
N12 N 0.5192(2) 0.19611(16) 0.3854(2) 0.0617(15) Uani 1 1 d .
Cl1 Cl 0.47916(18) 0.28925(15) 0.2476(2) 0.1287(15) Uani 0.50 1 d PD
O1 O 0.4391(4) 0.2669(3) 0.2350(5) 0.1287(15) Uani 0.50 1 d PD
O2 O 0.4616(4) 0.3229(3) 0.2391(4) 0.1287(15) Uani 0.50 1 d PD
O3 O 0.4958(2) 0.28312(18) 0.3014(2) 0.1287(15) Uani 1 1 d D
Fe1 Fe 0.67359(4) 0.39055(3) 0.27016(5) 0.0682(4) Uani 1 1 d .
Fe2 Fe 0.49605(4) 0.21299(3) 0.46270(4) 0.0676(4) Uani 1 1 d .
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 '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'
F F 0.0727 0.0534 '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
11 -5 -11 0.1643 11.0001 -4.9986 -11.0001 -0.9099 0.2179 -0.2776
-11 5 11 0.6062 -11.0001 4.9986 11.0001 0.9099 -0.2179 0.2776
17 1 0 0.1879 17.0000 1.0008 -0.0001 -0.7508 0.1864 0.6009
-17 -1 0 0.1879 -17.0000 -1.0008 0.0001 0.7508 -0.1864 -0.6009
-3 -24 0 0.0332 -2.9997 -23.9997 -0.0001 0.2151 0.8976 -0.3541
3 24 0 0.0332 2.9997 23.9997 0.0001 -0.2151 -0.8976 0.3541
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 C6 120.0 . .
C2 C1 N1 122.1(5) . .
C6 C1 N1 117.8(6) . .
C1 C2 C3 120.0 . .
C1 C2 H2 120.0 . .
C3 C2 H2 120.0 . .
C4 C3 C2 120.0 . .
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
C3 C4 C5 120.0 . .
C3 C4 H4 120.0 . .
C5 C4 H4 120.0 . .
C6 C5 C4 120.0 . .
C6 C5 H5 120.0 . .
C4 C5 H5 120.0 . .
C5 C6 C1 120.0 . .
C5 C6 H6 120.0 . .
C1 C6 H6 120.0 . .
N1 C7 C8 112.6(7) . .
N1 C7 H7 123.7 . .
C8 C7 H7 123.7 . .
N2 C8 C12 123.5(7) . .
N2 C8 C7 115.2(7) . .
C12 C8 C7 121.3(8) . .
N2 C9 C10 120.6(7) . .
N2 C9 H9 119.7 . .
C10 C9 H9 119.7 . .
C9 C10 C11 118.7(7) . .
C9 C10 C13 120.0(8) . .
C11 C10 C13 121.2(8) . .
C12 C11 C10 122.6(8) . .
C12 C11 H11 118.7 . .
C10 C11 H11 118.7 . .
C11 C12 C8 115.3(8) . .
C11 C12 H12 122.3 . .
C8 C12 H12 122.3 . .
C14 C13 C17 120.6(7) . .
C14 C13 C10 119.4(7) . .
C17 C13 C10 119.8(8) . .
C13 C14 N3 124.5(7) . .
C13 C14 H14 117.8 . .
N3 C14 H14 117.8 . .
C16 C15 N3 123.4(7) . .
C16 C15 C18 129.5(7) . .
N3 C15 C18 107.1(8) . .
C15 C16 C17 117.9(8) . .
C15 C16 H16 121.0 . .
C17 C16 H16 121.0 . .
C13 C17 C16 118.3(9) . .
C13 C17 H17 120.8 . .
C16 C17 H17 120.8 . .
N4 C18 C15 119.7(8) . .
N4 C18 H18 120.2 . .
C15 C18 H18 120.2 . .
C20 C19 C24 120.0 . .
C20 C19 N4 119.9(4) . .
C24 C19 N4 119.9(4) . .
C19 C20 C21 120.0 . .
C19 C20 H20 120.0 . .
C21 C20 H20 120.0 . .
C20 C21 C22 120.0 . .
C20 C21 H21 120.0 . .
C22 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 H23 120.0 . .
C24 C23 H23 120.0 . .
C23 C24 C19 120.0 . .
C23 C24 H24 120.0 . .
C19 C24 H24 120.0 . .
C26 C25 C30 120.0 . .
C26 C25 N5 115.4(8) . .
C30 C25 N5 124.5(8) . .
C25 C26 C27 120.0 . .
C25 C26 H26 120.0 . .
C27 C26 H26 120.0 . .
C26 C27 C28 120.0 . .
C26 C27 H27 120.0 . .
C28 C27 H27 120.0 . .
C29 C28 C27 120.0 . .
C29 C28 H28 120.0 . .
C27 C28 H28 120.0 . .
C28 C29 C30 120.0 . .
C28 C29 H29 120.0 . .
C30 C29 H29 120.0 . .
C29 C30 C25 120.0 . .
C29 C30 H30 120.0 . .
C25 C30 H30 120.0 . .
N5 C31 C32 119.0(8) . .
N5 C31 H31 120.5 . .
C32 C31 H31 120.5 . .
N6 C32 C36 120.5(9) . .
N6 C32 C31 112.3(7) . .
C36 C32 C31 127.2(8) . .
N6 C33 C34 117.8(7) . .
N6 C33 H33 121.1 . .
C34 C33 H33 121.1 . .
C35 C34 C33 124.6(8) . .
C35 C34 C37 117.6(6) . .
C33 C34 C37 117.3(7) . .
C34 C35 C36 117.0(7) . .
C34 C35 H35 121.5 . .
C36 C35 H35 121.5 . .
C32 C36 C35 119.5(7) . .
C32 C36 H36 120.3 . .
C35 C36 H36 120.3 . .
C41 C37 C38 114.8(8) . .
C41 C37 C34 124.3(7) . .
C38 C37 C34 120.9(7) . .
N7 C38 C37 125.3(7) . .
N7 C38 H38 117.3 . .
C37 C38 H38 117.3 . .
N7 C39 C40 122.2(8) . .
N7 C39 C42 113.7(6) . .
C40 C39 C42 124.0(7) . .
C41 C40 C39 117.2(7) . .
C41 C40 H40 121.4 . .
C39 C40 H40 121.4 . .
C40 C41 C37 122.1(7) . .
C40 C41 H41 118.9 . .
C37 C41 H41 118.9 . .
N8 C42 C39 116.5(7) . .
N8 C42 H42 121.8 . .
C39 C42 H42 121.8 . .
C44 C43 C48 120.0 . .
C44 C43 N8 119.4(5) . .
C48 C43 N8 120.3(5) . .
C45 C44 C43 120.0 . .
C45 C44 H44 120.0 . .
C43 C44 H44 120.0 . .
C46 C45 C44 120.0 . .
C46 C45 H45 120.0 . .
C44 C45 H45 120.0 . .
C45 C46 C47 120.0 . .
C45 C46 H46 120.0 . .
C47 C46 H46 120.0 . .
C48 C47 C46 120.0 . .
C48 C47 H47 120.0 . .
C46 C47 H47 120.0 . .
C47 C48 C43 120.0 . .
C47 C48 H48 120.0 . .
C43 C48 H48 120.0 . .
C50 C49 C54 120.0 . .
C50 C49 N9 119.9(5) . .
C54 C49 N9 120.1(5) . .
C49 C50 C51 120.0 . .
C49 C50 H50 120.0 . .
C51 C50 H50 120.0 . .
C52 C51 C50 120.0 . .
C52 C51 H51 120.0 . .
C50 C51 H51 120.0 . .
C51 C52 C53 120.0 . .
C51 C52 H52 120.0 . .
C53 C52 H52 120.0 . .
C52 C53 C54 120.0 . .
C52 C53 H53 120.0 . .
C54 C53 H53 120.0 . .
C53 C54 C49 120.0 . .
C53 C54 H54 120.0 . .
C49 C54 H54 120.0 . .
N9 C55 C56 114.5(7) . .
N9 C55 H55 122.7 . .
C56 C55 H55 122.7 . .
C60 C56 N10 120.0(7) . .
C60 C56 C55 126.8(9) . .
N10 C56 C55 112.5(8) . .
C58 C57 N10 121.6(7) . .
C58 C57 H57 119.2 . .
N10 C57 H57 119.2 . .
C57 C58 C59 121.8(8) . .
C57 C58 C58 118.5(9) . 2_655
C59 C58 C58 119.6(8) . 2_655
C60 C59 C58 116.8(8) . .
C60 C59 H59 121.6 . .
C58 C59 H59 121.6 . .
C59 C60 C56 122.1(8) . .
C59 C60 H60 118.9 . .
C56 C60 H60 118.9 . .
C62 C61 C66 120.0 . .
C62 C61 N11 120.0(5) . .
C66 C61 N11 120.0(5) . .
C61 C62 C63 120.0 . .
C61 C62 H62 120.0 . .
C63 C62 H62 120.0 . .
C62 C63 C64 120.0 . .
C62 C63 H63 120.0 . .
C64 C63 H63 120.0 . .
C65 C64 C63 120.0 . .
C65 C64 H64 120.0 . .
C63 C64 H64 120.0 . .
C64 C65 C66 120.0 . .
C64 C65 H65 120.0 . .
C66 C65 H65 120.0 . .
C65 C66 C61 120.0 . .
C65 C66 H66 120.0 . .
C61 C66 H66 120.0 . .
N11 C67 C68 118.6(7) . .
N11 C67 H67 120.7 . .
C68 C67 H67 120.7 . .
N12 C68 C72 122.1(6) . .
N12 C68 C67 112.2(7) . .
C72 C68 C67 125.7(7) . .
N12 C69 C70 123.3(7) . .
N12 C69 H69 118.4 . .
C70 C69 H69 118.4 . .
C69 C70 C71 118.5(7) . .
C69 C70 C70 121.8(8) . 2_655
C71 C70 C70 119.8(8) . 2_655
C72 C71 C70 118.9(8) . .
C72 C71 H71 120.6 . .
C70 C71 H71 120.6 . .
C71 C72 C68 118.6(8) . .
C71 C72 H72 120.7 . .
C68 C72 H72 120.7 . .
C7 N1 C1 116.7(6) . .
C7 N1 Fe1 117.2(5) . .
C1 N1 Fe1 125.7(5) . .
C8 N2 C9 118.7(7) . .
C8 N2 Fe1 113.1(5) . .
C9 N2 Fe1 128.2(6) . .
C15 N3 C14 114.8(7) . .
C15 N3 Fe2 116.1(5) . .
C14 N3 Fe2 129.0(6) . .
C18 N4 C19 115.9(7) . .
C18 N4 Fe2 116.5(5) . .
C19 N4 Fe2 127.5(5) . .
C31 N5 C25 120.9(8) . .
C31 N5 Fe1 113.9(6) . .
C25 N5 Fe1 125.1(6) . .
C32 N6 C33 119.9(7) . .
C32 N6 Fe1 114.0(6) . .
C33 N6 Fe1 125.2(5) . .
C38 N7 C39 117.7(6) . .
C38 N7 Fe2 128.0(5) . 2_655
C39 N7 Fe2 114.2(6) . 2_655
C42 N8 C43 117.9(6) . .
C42 N8 Fe2 113.1(5) . 2_655
C43 N8 Fe2 128.7(4) . 2_655
C55 N9 C49 115.9(7) . .
C55 N9 Fe1 116.5(5) . .
C49 N9 Fe1 127.4(5) . .
C57 N10 C56 116.3(6) . .
C57 N10 Fe1 127.5(5) . .
C56 N10 Fe1 115.7(5) . .
C67 N11 C61 119.3(6) . .
C67 N11 Fe2 114.4(5) . .
C61 N11 Fe2 125.3(4) . .
C68 N12 C69 118.1(6) . .
C68 N12 Fe2 113.8(4) . .
C69 N12 Fe2 128.1(5) . .
Cl1 Cl1 O3 68.2(4) 2_655 .
Cl1 Cl1 O3 61.4(5) 2_655 2_655
O3 Cl1 O3 125.0(4) . 2_655
Cl1 Cl1 O2 110.2(5) 2_655 .
O3 Cl1 O2 113.3(5) . .
O3 Cl1 O2 103.7(5) 2_655 .
Cl1 Cl1 O1 141.1(6) 2_655 .
O3 Cl1 O1 107.0(5) . .
O3 Cl1 O1 99.0(7) 2_655 .
O2 Cl1 O1 107.0(6) . .
Cl1 Cl1 O2 39.0(3) 2_655 2_655
O3 Cl1 O2 76.2(4) . 2_655
O3 Cl1 O2 78.3(4) 2_655 2_655
O2 Cl1 O2 72.1(8) . 2_655
O1 Cl1 O2 176.7(6) . 2_655
Cl1 O2 Cl1 30.8(3) . 2_655
Cl1 O3 Cl1 50.4(4) . 2_655
N5 Fe1 N10 87.2(2) . .
N5 Fe1 N1 97.5(3) . .
N10 Fe1 N1 175.3(3) . .
N5 Fe1 N9 96.9(3) . .
N10 Fe1 N9 80.6(3) . .
N1 Fe1 N9 99.0(3) . .
N5 Fe1 N2 172.9(3) . .
N10 Fe1 N2 94.5(3) . .
N1 Fe1 N2 80.8(3) . .
N9 Fe1 N2 90.1(3) . .
N5 Fe1 N6 80.4(3) . .
N10 Fe1 N6 94.1(2) . .
N1 Fe1 N6 86.5(2) . .
N9 Fe1 N6 174.2(3) . .
N2 Fe1 N6 92.6(3) . .
N7 Fe2 N4 90.5(2) 2_655 .
N7 Fe2 N8 81.5(3) 2_655 2_655
N4 Fe2 N8 99.2(2) . 2_655
N7 Fe2 N3 93.4(3) 2_655 .
N4 Fe2 N3 80.5(3) . .
N8 Fe2 N3 174.9(2) 2_655 .
N7 Fe2 N12 93.4(2) 2_655 .
N4 Fe2 N12 173.5(2) . .
N8 Fe2 N12 86.5(2) 2_655 .
N3 Fe2 N12 94.0(2) . .
N7 Fe2 N11 173.5(2) 2_655 .
N4 Fe2 N11 96.0(2) . .
N8 Fe2 N11 96.9(3) 2_655 .
N3 Fe2 N11 88.1(2) . .
N12 Fe2 N11 80.2(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.3900 .
C1 C6 1.3900 .
C1 N1 1.447(7) .
C2 C3 1.3900 .
C2 H2 0.9500 .
C3 C4 1.3900 .
C3 H3 0.9500 .
C4 C5 1.3900 .
C4 H4 0.9500 .
C5 C6 1.3900 .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 N1 1.274(9) .
C7 C8 1.494(10) .
C7 H7 0.9500 .
C8 N2 1.336(9) .
C8 C12 1.429(10) .
C9 N2 1.344(8) .
C9 C10 1.388(10) .
C9 H9 0.9500 .
C10 C11 1.391(11) .
C10 C13 1.504(10) .
C11 C12 1.331(10) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C14 1.302(10) .
C13 C17 1.348(11) .
C14 N3 1.380(9) .
C14 H14 0.9500 .
C15 C16 1.346(11) .
C15 N3 1.366(9) .
C15 C18 1.529(12) .
C16 C17 1.424(11) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 N4 1.186(10) .
C18 H18 0.9500 .
C19 C20 1.3900 .
C19 C24 1.3900 .
C19 N4 1.431(6) .
C20 C21 1.3900 .
C20 H20 0.9500 .
C21 C22 1.3900 .
C21 H21 0.9500 .
C22 C23 1.3900 .
C22 H22 0.9500 .
C23 C24 1.3900 .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 C26 1.3900 .
C25 C30 1.3900 .
C25 N5 1.426(9) .
C26 C27 1.3900 .
C26 H26 0.9500 .
C27 C28 1.3900 .
C27 H27 0.9500 .
C28 C29 1.3900 .
C28 H28 0.9500 .
C29 C30 1.3900 .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 N5 1.296(9) .
C31 C32 1.381(11) .
C31 H31 0.9500 .
C32 N6 1.373(9) .
C32 C36 1.375(11) .
C33 N6 1.395(9) .
C33 C34 1.396(9) .
C33 H33 0.9500 .
C34 C35 1.310(10) .
C34 C37 1.497(10) .
C35 C36 1.456(11) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 C41 1.388(10) .
C37 C38 1.417(9) .
C38 N7 1.322(9) .
C38 H38 0.9500 .
C39 N7 1.349(9) .
C39 C40 1.417(10) .
C39 C42 1.422(10) .
C40 C41 1.382(10) .
C40 H40 0.9500 .
C41 H41 0.9500 .
C42 N8 1.322(8) .
C42 H42 0.9500 .
C43 C44 1.3900 .
C43 C48 1.3900 .
C43 N8 1.421(8) .
C44 C45 1.3900 .
C44 H44 0.9500 .
C45 C46 1.3900 .
C45 H45 0.9500 .
C46 C47 1.3900 .
C46 H46 0.9500 .
C47 C48 1.3900 .
C47 H47 0.9500 .
C48 H48 0.9500 .
C49 C50 1.3900 .
C49 C54 1.3900 .
C49 N9 1.412(7) .
C50 C51 1.3900 .
C50 H50 0.9500 .
C51 C52 1.3900 .
C51 H51 0.9500 .
C52 C53 1.3900 .
C52 H52 0.9500 .
C53 C54 1.3900 .
C53 H53 0.9500 .
C54 H54 0.9500 .
C55 N9 1.326(9) .
C55 C56 1.461(11) .
C55 H55 0.9500 .
C56 C60 1.374(12) .
C56 N10 1.382(10) .
C57 C58 1.349(10) .
C57 N10 1.368(8) .
C57 H57 0.9500 .
C58 C59 1.365(11) .
C58 C58 1.580(16) 2_655
C59 C60 1.326(11) .
C59 H59 0.9500 .
C60 H60 0.9500 .
C61 C62 1.3900 .
C61 C66 1.3900 .
C61 N11 1.411(6) .
C62 C63 1.3900 .
C62 H62 0.9500 .
C63 C64 1.3900 .
C63 H63 0.9500 .
C64 C65 1.3900 .
C64 H64 0.9500 .
C65 C66 1.3900 .
C65 H65 0.9500 .
C66 H66 0.9500 .
C67 N11 1.210(9) .
C67 C68 1.469(10) .
C67 H67 0.9500 .
C68 N12 1.337(9) .
C68 C72 1.410(10) .
C69 N12 1.350(8) .
C69 C70 1.351(10) .
C69 H69 0.9500 .
C70 C71 1.419(11) .
C70 C70 1.499(13) 2_655
C71 C72 1.358(11) .
C71 H71 0.9500 .
C72 H72 0.9500 .
N1 Fe1 1.969(6) .
N2 Fe1 1.969(6) .
N3 Fe2 1.968(6) .
N4 Fe2 1.950(6) .
N5 Fe1 1.960(7) .
N6 Fe1 1.973(6) .
N7 Fe2 1.946(6) 2_655
N8 Fe2 1.966(6) 2_655
N9 Fe1 1.969(7) .
N10 Fe1 1.964(6) .
N11 Fe2 1.997(6) .
N12 Fe2 1.981(5) .
Cl1 Cl1 1.115(9) 2_655
Cl1 O3 1.270(7) .
Cl1 O3 1.343(7) 2_655
Cl1 O2 1.369(8) .
Cl1 O1 1.382(8) .
Cl1 O2 2.043(11) 2_655
O2 Cl1 2.043(11) 2_655
O3 Cl1 1.343(7) 2_655
Fe2 N7 1.946(6) 2_655
Fe2 N8 1.966(6) 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_4
C6 C1 C2 C3 0.0 . .
N1 C1 C2 C3 -178.1(7) . .
C1 C2 C3 C4 0.0 . .
C2 C3 C4 C5 0.0 . .
C3 C4 C5 C6 0.0 . .
C4 C5 C6 C1 0.0 . .
C2 C1 C6 C5 0.0 . .
N1 C1 C6 C5 178.2(6) . .
N1 C7 C8 N2 -0.5(9) . .
N1 C7 C8 C12 179.2(7) . .
N2 C9 C10 C11 -0.8(9) . .
N2 C9 C10 C13 176.8(6) . .
C9 C10 C11 C12 5.3(11) . .
C13 C10 C11 C12 -172.2(7) . .
C10 C11 C12 C8 -3.1(11) . .
N2 C8 C12 C11 -3.8(11) . .
C7 C8 C12 C11 176.6(7) . .
C9 C10 C13 C14 134.3(8) . .
C11 C10 C13 C14 -48.2(9) . .
C9 C10 C13 C17 -49.2(9) . .
C11 C10 C13 C17 128.3(9) . .
C17 C13 C14 N3 -4.1(12) . .
C10 C13 C14 N3 172.4(6) . .
N3 C15 C16 C17 -7.5(13) . .
C18 C15 C16 C17 175.4(8) . .
C14 C13 C17 C16 1.3(12) . .
C10 C13 C17 C16 -175.1(8) . .
C15 C16 C17 C13 4.2(13) . .
C16 C15 C18 N4 178.9(9) . .
N3 C15 C18 N4 1.4(11) . .
C24 C19 C20 C21 0.0 . .
N4 C19 C20 C21 175.3(6) . .
C19 C20 C21 C22 0.0 . .
C20 C21 C22 C23 0.0 . .
C21 C22 C23 C24 0.0 . .
C22 C23 C24 C19 0.0 . .
C20 C19 C24 C23 0.0 . .
N4 C19 C24 C23 -175.3(6) . .
C30 C25 C26 C27 0.0 . .
N5 C25 C26 C27 -177.3(8) . .
C25 C26 C27 C28 0.0 . .
C26 C27 C28 C29 0.0 . .
C27 C28 C29 C30 0.0 . .
C28 C29 C30 C25 0.0 . .
C26 C25 C30 C29 0.0 . .
N5 C25 C30 C29 177.1(9) . .
N5 C31 C32 N6 5.9(10) . .
N5 C31 C32 C36 -174.8(7) . .
N6 C33 C34 C35 2.4(10) . .
N6 C33 C34 C37 174.0(6) . .
C33 C34 C35 C36 -5.4(11) . .
C37 C34 C35 C36 -177.0(6) . .
N6 C32 C36 C35 -9.2(11) . .
C31 C32 C36 C35 171.6(7) . .
C34 C35 C36 C32 8.7(11) . .
C35 C34 C37 C41 120.9(7) . .
C33 C34 C37 C41 -51.3(9) . .
C35 C34 C37 C38 -58.5(9) . .
C33 C34 C37 C38 129.3(6) . .
C41 C37 C38 N7 -6.3(9) . .
C34 C37 C38 N7 173.2(6) . .
N7 C39 C40 C41 -6.8(10) . .
C42 C39 C40 C41 176.2(7) . .
C39 C40 C41 C37 0.5(11) . .
C38 C37 C41 C40 5.5(10) . .
C34 C37 C41 C40 -174.0(7) . .
N7 C39 C42 N8 -0.7(9) . .
C40 C39 C42 N8 176.5(6) . .
C48 C43 C44 C45 0.0 . .
N8 C43 C44 C45 -173.4(5) . .
C43 C44 C45 C46 0.0 . .
C44 C45 C46 C47 0.0 . .
C45 C46 C47 C48 0.0 . .
C46 C47 C48 C43 0.0 . .
C44 C43 C48 C47 0.0 . .
N8 C43 C48 C47 173.4(5) . .
C54 C49 C50 C51 0.0 . .
N9 C49 C50 C51 -179.1(6) . .
C49 C50 C51 C52 0.0 . .
C50 C51 C52 C53 0.0 . .
C51 C52 C53 C54 0.0 . .
C52 C53 C54 C49 0.0 . .
C50 C49 C54 C53 0.0 . .
N9 C49 C54 C53 179.1(6) . .
N9 C55 C56 C60 -164.8(10) . .
N9 C55 C56 N10 5.4(11) . .
N10 C57 C58 C59 -0.4(13) . .
N10 C57 C58 C58 176.2(6) . 2_655
C57 C58 C59 C60 8.2(15) . .
C58 C58 C59 C60 -168.4(9) 2_655 .
C58 C59 C60 C56 -14.5(17) . .
N10 C56 C60 C59 13.2(16) . .
C55 C56 C60 C59 -177.3(10) . .
C66 C61 C62 C63 0.0 . .
N11 C61 C62 C63 179.3(5) . .
C61 C62 C63 C64 0.0 . .
C62 C63 C64 C65 0.0 . .
C63 C64 C65 C66 0.0 . .
C64 C65 C66 C61 0.0 . .
C62 C61 C66 C65 0.0 . .
N11 C61 C66 C65 -179.3(5) . .
N11 C67 C68 N12 4.4(13) . .
N11 C67 C68 C72 -177.5(10) . .
N12 C69 C70 C71 -4.4(14) . .
N12 C69 C70 C70 176.0(6) . 2_655
C69 C70 C71 C72 7.9(15) . .
C70 C70 C71 C72 -172.5(8) 2_655 .
C70 C71 C72 C68 -4.7(15) . .
N12 C68 C72 C71 -2.3(15) . .
C67 C68 C72 C71 179.7(10) . .
C8 C7 N1 C1 179.7(6) . .
C8 C7 N1 Fe1 -7.2(8) . .
C2 C1 N1 C7 -95.1(7) . .
C6 C1 N1 C7 86.7(7) . .
C2 C1 N1 Fe1 92.5(6) . .
C6 C1 N1 Fe1 -85.7(6) . .
C12 C8 N2 C9 8.2(10) . .
C7 C8 N2 C9 -172.1(6) . .
C12 C8 N2 Fe1 -172.0(6) . .
C7 C8 N2 Fe1 7.7(7) . .
C10 C9 N2 C8 -5.7(9) . .
C10 C9 N2 Fe1 174.5(5) . .
C16 C15 N3 C14 5.0(10) . .
C18 C15 N3 C14 -177.4(6) . .
C16 C15 N3 Fe2 -176.9(7) . .
C18 C15 N3 Fe2 0.8(7) . .
C13 C14 N3 C15 1.0(10) . .
C13 C14 N3 Fe2 -176.8(6) . .
C15 C18 N4 C19 179.3(6) . .
C15 C18 N4 Fe2 -2.9(11) . .
C20 C19 N4 C18 110.8(7) . .
C24 C19 N4 C18 -73.8(8) . .
C20 C19 N4 Fe2 -66.6(7) . .
C24 C19 N4 Fe2 108.8(5) . .
C32 C31 N5 C25 177.7(8) . .
C32 C31 N5 Fe1 -4.5(9) . .
C26 C25 N5 C31 97.5(8) . .
C30 C25 N5 C31 -79.7(9) . .
C26 C25 N5 Fe1 -80.1(7) . .
C30 C25 N5 Fe1 102.8(7) . .
C36 C32 N6 C33 6.1(10) . .
C31 C32 N6 C33 -174.6(6) . .
C36 C32 N6 Fe1 176.3(6) . .
C31 C32 N6 Fe1 -4.3(8) . .
C34 C33 N6 C32 -2.5(9) . .
C34 C33 N6 Fe1 -171.5(5) . .
C37 C38 N7 C39 0.5(9) . .
C37 C38 N7 Fe2 175.9(4) . 2_655
C40 C39 N7 C38 6.3(9) . .
C42 C39 N7 C38 -176.4(6) . .
C40 C39 N7 Fe2 -169.7(5) . 2_655
C42 C39 N7 Fe2 7.5(7) . 2_655
C39 C42 N8 C43 179.1(6) . .
C39 C42 N8 Fe2 -6.4(7) . 2_655
C44 C43 N8 C42 -87.3(6) . .
C48 C43 N8 C42 99.3(6) . .
C44 C43 N8 Fe2 99.2(5) . 2_655
C48 C43 N8 Fe2 -74.3(6) . 2_655
C56 C55 N9 C49 178.8(7) . .
C56 C55 N9 Fe1 -5.4(10) . .
C50 C49 N9 C55 -74.1(8) . .
C54 C49 N9 C55 106.9(7) . .
C50 C49 N9 Fe1 110.6(6) . .
C54 C49 N9 Fe1 -68.4(7) . .
C58 C57 N10 C56 -1.4(11) . .
C58 C57 N10 Fe1 -172.9(6) . .
C60 C56 N10 C57 -4.7(12) . .
C55 C56 N10 C57 -175.6(7) . .
C60 C56 N10 Fe1 167.9(8) . .
C55 C56 N10 Fe1 -3.0(9) . .
C68 C67 N11 C61 -179.0(8) . .
C68 C67 N11 Fe2 -9.6(12) . .
C62 C61 N11 C67 -93.3(8) . .
C66 C61 N11 C67 86.0(9) . .
C62 C61 N11 Fe2 98.5(6) . .
C66 C61 N11 Fe2 -82.2(6) . .
C72 C68 N12 C69 5.9(12) . .
C67 C68 N12 C69 -175.9(7) . .
C72 C68 N12 Fe2 -175.1(7) . .
C67 C68 N12 Fe2 3.1(9) . .
C70 C69 N12 C68 -2.4(12) . .
C70 C69 N12 Fe2 178.7(7) . .
O3 Cl1 O2 Cl1 74.2(6) . 2_655
O3 Cl1 O2 Cl1 -64.2(6) 2_655 2_655
O1 Cl1 O2 Cl1 -168.2(11) . 2_655
O2 Cl1 O2 Cl1 8.5(7) 2_655 2_655
O3 Cl1 O3 Cl1 24.5(7) 2_655 2_655
O2 Cl1 O3 Cl1 -103.4(6) . 2_655
O1 Cl1 O3 Cl1 138.9(6) . 2_655
O2 Cl1 O3 Cl1 -40.2(3) 2_655 2_655
C31 N5 Fe1 N10 -93.2(5) . .
C25 N5 Fe1 N10 84.5(7) . .
C31 N5 Fe1 N1 86.6(5) . .
C25 N5 Fe1 N1 -95.7(7) . .
C31 N5 Fe1 N9 -173.4(5) . .
C25 N5 Fe1 N9 4.4(7) . .
C31 N5 Fe1 N2 11(2) . .
C25 N5 Fe1 N2 -171.3(18) . .
C31 N5 Fe1 N6 1.5(5) . .
C25 N5 Fe1 N6 179.2(7) . .
C57 N10 Fe1 N5 74.4(6) . .
C56 N10 Fe1 N5 -97.2(6) . .
C57 N10 Fe1 N1 -103(3) . .
C56 N10 Fe1 N1 85(3) . .
C57 N10 Fe1 N9 171.9(6) . .
C56 N10 Fe1 N9 0.3(6) . .
C57 N10 Fe1 N2 -98.7(6) . .
C56 N10 Fe1 N2 89.6(6) . .
C57 N10 Fe1 N6 -5.8(6) . .
C56 N10 Fe1 N6 -177.4(6) . .
C7 N1 Fe1 N5 -164.0(5) . .
C1 N1 Fe1 N5 8.4(6) . .
C7 N1 Fe1 N10 14(3) . .
C1 N1 Fe1 N10 -174(3) . .
C7 N1 Fe1 N9 97.7(5) . .
C1 N1 Fe1 N9 -89.9(6) . .
C7 N1 Fe1 N2 9.1(5) . .
C1 N1 Fe1 N2 -178.5(6) . .
C7 N1 Fe1 N6 -84.2(5) . .
C1 N1 Fe1 N6 88.2(6) . .
C55 N9 Fe1 N5 88.9(6) . .
C49 N9 Fe1 N5 -95.9(6) . .
C55 N9 Fe1 N10 2.9(6) . .
C49 N9 Fe1 N10 178.2(6) . .
C55 N9 Fe1 N1 -172.4(6) . .
C49 N9 Fe1 N1 2.9(7) . .
C55 N9 Fe1 N2 -91.6(6) . .
C49 N9 Fe1 N2 83.6(6) . .
C55 N9 Fe1 N6 27(3) . .
C49 N9 Fe1 N6 -158(2) . .
C8 N2 Fe1 N5 68(2) . .
C9 N2 Fe1 N5 -112(2) . .
C8 N2 Fe1 N10 171.6(5) . .
C9 N2 Fe1 N10 -8.6(6) . .
C8 N2 Fe1 N1 -8.8(5) . .
C9 N2 Fe1 N1 171.0(6) . .
C8 N2 Fe1 N9 -107.8(5) . .
C9 N2 Fe1 N9 71.9(6) . .
C8 N2 Fe1 N6 77.3(5) . .
C9 N2 Fe1 N6 -103.0(6) . .
C32 N6 Fe1 N5 1.7(5) . .
C33 N6 Fe1 N5 171.3(5) . .
C32 N6 Fe1 N10 88.1(5) . .
C33 N6 Fe1 N10 -102.2(5) . .
C32 N6 Fe1 N1 -96.5(5) . .
C33 N6 Fe1 N1 73.1(5) . .
C32 N6 Fe1 N9 64(3) . .
C33 N6 Fe1 N9 -126(3) . .
C32 N6 Fe1 N2 -177.2(5) . .
C33 N6 Fe1 N2 -7.5(5) . .
C18 N4 Fe2 N7 -90.8(7) . 2_655
C19 N4 Fe2 N7 86.6(5) . 2_655
C18 N4 Fe2 N8 -172.3(7) . 2_655
C19 N4 Fe2 N8 5.1(6) . 2_655
C18 N4 Fe2 N3 2.6(7) . .
C19 N4 Fe2 N3 180.0(5) . .
C18 N4 Fe2 N12 36(3) . .
C19 N4 Fe2 N12 -147(2) . .
C18 N4 Fe2 N11 89.6(7) . .
C19 N4 Fe2 N11 -93.0(5) . .
C15 N3 Fe2 N7 88.2(5) . 2_655
C14 N3 Fe2 N7 -94.0(5) . 2_655
C15 N3 Fe2 N4 -1.7(5) . .
C14 N3 Fe2 N4 176.1(6) . .
C15 N3 Fe2 N8 86(3) . 2_655
C14 N3 Fe2 N8 -96(3) . 2_655
C15 N3 Fe2 N12 -178.2(5) . .
C14 N3 Fe2 N12 -0.3(6) . .
C15 N3 Fe2 N11 -98.2(5) . .
C14 N3 Fe2 N11 79.7(5) . .
C68 N12 Fe2 N7 175.0(6) . 2_655
C69 N12 Fe2 N7 -6.1(6) . 2_655
C68 N12 Fe2 N4 49(3) . .
C69 N12 Fe2 N4 -132(2) . .
C68 N12 Fe2 N8 -103.7(6) . 2_655
C69 N12 Fe2 N8 75.2(6) . 2_655
C68 N12 Fe2 N3 81.4(5) . .
C69 N12 Fe2 N3 -99.7(6) . .
C68 N12 Fe2 N11 -6.0(5) . .
C69 N12 Fe2 N11 172.9(7) . .
C67 N11 Fe2 N7 18(3) . 2_655
C61 N11 Fe2 N7 -174(2) . 2_655
C67 N11 Fe2 N4 -166.1(7) . .
C61 N11 Fe2 N4 2.6(6) . .
C67 N11 Fe2 N8 93.8(7) . 2_655
C61 N11 Fe2 N8 -97.5(6) . 2_655
C67 N11 Fe2 N3 -85.8(7) . .
C61 N11 Fe2 N3 82.9(6) . .
C67 N11 Fe2 N12 8.6(7) . .
C61 N11 Fe2 N12 177.3(6) . .
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 -0.009 -0.003 0.000 12750 4505 ' '
