#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/51/67/1516791.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_1516791
loop_
_publ_author_name
'Veliks, Janis'
'Tseng, Jui-Chang'
'Arias, Karla I.'
'Weisshar, Florian'
'Linden, Anthony'
'Siegel, Jay S.'
_publ_section_title
;
 Linear bilateral extended
 2,2′:6′,2′′-terpyridine ligands, their
 coordination complexes and heterometallic supramolecular networks
;
_journal_issue                   11
_journal_name_full               'Chem. Sci.'
_journal_page_first              4317
_journal_paper_doi               10.1039/C4SC01025F
_journal_volume                  5
_journal_year                    2014
_chemical_formula_moiety
'C60 H37 Cu Fe N11 O4 3+, 3(F6 P -), 4.5(C2 H3 N)'
_chemical_formula_sum            'C69 H50.5 Cu F18 Fe N15.5 O4 P3'
_chemical_formula_weight         1715.03
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                94.4451(12)
_cell_angle_beta                 91.6360(11)
_cell_angle_gamma                113.0082(14)
_cell_formula_units_Z            2
_cell_length_a                   14.9414(2)
_cell_length_b                   15.3956(2)
_cell_length_c                   18.3235(2)
_cell_measurement_reflns_used    20758
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      28.0550
_cell_measurement_theta_min      2.5360
_cell_volume                     3860.05(9)
_computing_cell_refinement
'CrysAlisPro, Version 1.171.37.31d (Agilent Technologies, 2014)'
_computing_data_collection
'CrysAlisPro, Version 1.171.37.31d (Agilent Technologies, 2014)'
_computing_data_reduction
'CrysAlisPro, Version 1.171.37.31d (Agilent Technologies, 2014)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL-2013 and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      160(2)
_diffrn_detector                 'Atlas CCD camera on \k goniostat'
_diffrn_detector_area_resol_mean 10.3801
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measurement_device_type
'Oxford Diffraction SuperNova, dual radiation diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.840
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            44801
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.840
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.351
_diffrn_reflns_theta_min         2.234
_exptl_absorpt_coefficient_mu    0.626
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82011
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
CrysAlisPro, Version 1.171.37.31d (Agilent Technologies, 2014)
;
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_description       prism
_exptl_crystal_F_000             1734
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_platon_squeeze_details          ' See _refine_special_details'
_refine_diff_density_max         1.015
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1028
_refine_ls_number_reflns         16211
_refine_ls_number_restraints     1021
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0643
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1266P)²+1.64P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1931
_refine_ls_wR_factor_ref         0.2069
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12223
_reflns_number_total             16211
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4sc01025f2.cif
_cod_data_source_block           L32FeCu
_cod_depositor_comments
;Adding full bibliography for 1516783--1516791.cif.

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geom & difmap' was changed to
'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               1516791
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 1.39329(3) 0.45815(3) 0.73001(2) 0.03413(13) Uani 1 1 d . . . . .
Fe1 Fe 0.80515(3) 0.13198(3) 0.19596(2) 0.02410(13) Uani 1 1 d . . . . .
O1 O 0.61549(16) -0.14828(15) -0.01652(11) 0.0311(5) Uani 1 1 d . . . . .
O2 O 1.05071(17) 0.29835(16) 0.43400(12) 0.0366(5) Uani 1 1 d . . . . .
O3 O 0.5061(2) 0.1303(2) 0.35398(15) 0.0516(7) Uani 1 1 d . . . . .
O4 O 1.08610(17) 0.26425(16) 0.00684(13) 0.0360(5) Uani 1 1 d . . . . .
N1 N 0.71919(18) 0.06537(18) 0.10808(13) 0.0270(5) Uani 1 1 d . . . . .
N2 N 0.78327(18) 0.23539(17) 0.16237(13) 0.0253(5) Uani 1 1 d . . . . .
N3 N 0.88598(19) 0.23171(17) 0.27223(14) 0.0275(5) Uani 1 1 d . . . . .
N4 N 0.4554(2) -0.41208(19) -0.21439(14) 0.0335(6) Uani 1 1 d . . . . .
N5 N 1.2895(2) 0.4425(2) 0.64977(16) 0.0388(7) Uani 1 1 d . . . . .
N6 N 0.69811(19) 0.08758(18) 0.26159(13) 0.0287(5) Uani 1 1 d . . . . .
N7 N 0.82488(18) 0.02622(17) 0.22597(13) 0.0259(5) Uani 1 1 d . . . . .
N8 N 0.92062(19) 0.14456(18) 0.14103(14) 0.0275(5) Uani 1 1 d . . . . .
N10 N 1.3134(2) 0.37333(19) -0.19250(15) 0.0328(6) Uani 1 1 d . . . . .
C1 C 0.6936(2) -0.0258(2) 0.08363(16) 0.0287(6) Uani 1 1 d . . . . .
H1 H 0.7106 -0.0668 0.1120 0.034 Uiso 1 1 calc R U . . .
C2 C 0.6423(2) -0.0591(2) 0.01696(16) 0.0277(6) Uani 1 1 d . . . . .
C3 C 0.5702(2) -0.1481(2) -0.08372(17) 0.0310(7) Uani 1 1 d . . . . .
C4 C 0.5672(2) -0.0632(2) -0.09203(18) 0.0335(7) Uani 1 1 d . . . . .
H4 H 0.5394 -0.0464 -0.1332 0.040 Uiso 1 1 calc R U . . .
C5 C 0.6139(2) -0.0031(2) -0.02663(17) 0.0293(6) Uani 1 1 d . . . . .
C6 C 0.6391(2) 0.0918(2) 0.00009(18) 0.0319(7) Uani 1 1 d . . . . .
H6 H 0.6209 0.1334 -0.0267 0.038 Uiso 1 1 calc R U . . .
C7 C 0.6913(2) 0.1222(2) 0.06683(16) 0.0269(6) Uani 1 1 d . . . . .
C8 C 0.7271(2) 0.2213(2) 0.09990(16) 0.0279(6) Uani 1 1 d . . . . .
C9 C 0.7102(3) 0.2958(2) 0.07399(19) 0.0360(7) Uani 1 1 d . . . . .
H9 H 0.6698 0.2863 0.0306 0.043 Uiso 1 1 calc R U . . .
C10 C 0.7536(3) 0.3850(2) 0.1127(2) 0.0414(8) Uani 1 1 d . . . . .
H10 H 0.7428 0.4370 0.0956 0.050 Uiso 1 1 calc R U . . .
C11 C 0.8122(3) 0.3985(2) 0.17567(19) 0.0374(8) Uani 1 1 d . . . . .
H11 H 0.8424 0.4594 0.2020 0.045 Uiso 1 1 calc R U . . .
C12 C 0.8260(2) 0.3210(2) 0.19965(17) 0.0284(6) Uani 1 1 d . . . . .
C13 C 0.8870(2) 0.3204(2) 0.26394(17) 0.0294(6) Uani 1 1 d . . . . .
C14 C 0.9407(2) 0.3998(2) 0.31010(17) 0.0321(7) Uani 1 1 d . . . . .
H14 H 0.9399 0.4599 0.3027 0.039 Uiso 1 1 calc R U . . .
C15 C 0.9966(2) 0.3888(2) 0.36837(18) 0.0326(7) Uani 1 1 d . . . . .
C16 C 1.0616(2) 0.4486(2) 0.42791(18) 0.0357(7) Uani 1 1 d . . . . .
H16 H 1.0799 0.5148 0.4390 0.043 Uiso 1 1 calc R U . . .
C17 C 1.0913(3) 0.3911(2) 0.46483(19) 0.0375(8) Uani 1 1 d . . . . .
C18 C 0.9928(2) 0.2983(2) 0.37523(18) 0.0336(7) Uani 1 1 d . . . . .
C19 C 0.9383(2) 0.2202(2) 0.32732(17) 0.0303(7) Uani 1 1 d . . . . .
H19 H 0.9384 0.1596 0.3338 0.036 Uiso 1 1 calc R U . . .
C20 C 0.5331(2) -0.2387(2) -0.12853(17) 0.0302(7) Uani 1 1 d . . . . .
C21 C 0.5161(3) -0.3223(2) -0.09797(19) 0.0425(9) Uani 1 1 d . . . . .
H21 H 0.5312 -0.3218 -0.0472 0.051 Uiso 1 1 calc R U . . .
C22 C 0.4768(3) -0.4072(3) -0.14229(19) 0.0422(8) Uani 1 1 d . . . . .
H22 H 0.4644 -0.4646 -0.1206 0.051 Uiso 1 1 calc R U . . .
C23 C 0.4744(3) -0.3305(2) -0.24345(19) 0.0388(8) Uani 1 1 d . . . . .
H23 H 0.4602 -0.3328 -0.2946 0.047 Uiso 1 1 calc R U . . .
C24 C 0.5134(2) -0.2435(2) -0.20367(18) 0.0361(7) Uani 1 1 d . . . . .
H24 H 0.5268 -0.1873 -0.2272 0.043 Uiso 1 1 calc R U . . .
C25 C 1.1580(3) 0.4085(2) 0.52871(19) 0.0378(8) Uani 1 1 d . . . . .
C26 C 1.1882(3) 0.3389(3) 0.5495(2) 0.0474(9) Uani 1 1 d . . . . .
H26 H 1.1637 0.2780 0.5229 0.057 Uiso 1 1 calc R U . . .
C27 C 1.2536(3) 0.3589(3) 0.6087(2) 0.0460(9) Uani 1 1 d . . . . .
H27 H 1.2747 0.3109 0.6213 0.055 Uiso 1 1 calc R U . . .
C28 C 1.2571(3) 0.5072(3) 0.6309(2) 0.0421(8) Uani 1 1 d . . . . .
H28 H 1.2805 0.5666 0.6597 0.051 Uiso 1 1 calc R U . . .
C29 C 1.1919(3) 0.4937(3) 0.5723(2) 0.0415(8) Uani 1 1 d . . . . .
H29 H 1.1705 0.5422 0.5620 0.050 Uiso 1 1 calc R U . . .
C30 C 0.6397(2) 0.1315(2) 0.28016(17) 0.0335(7) Uani 1 1 d . . . . .
H30 H 0.6471 0.1894 0.2611 0.040 Uiso 1 1 calc R U . . .
C31 C 0.5686(3) 0.0912(3) 0.3272(2) 0.0402(8) Uani 1 1 d . . . . .
C32 C 0.4495(3) 0.0670(3) 0.3995(2) 0.0504(10) Uani 1 1 d D . . . .
C33 C 0.4723(3) -0.0103(3) 0.4011(2) 0.0423(8) Uani 1 1 d . . . . .
H33 H 0.4416 -0.0639 0.4274 0.051 Uiso 1 1 calc R U . . .
C34 C 0.5518(3) 0.0057(2) 0.35508(19) 0.0367(7) Uani 1 1 d . . . . .
C35 C 0.6137(2) -0.0389(2) 0.33624(18) 0.0342(7) Uani 1 1 d . . . . .
H35 H 0.6063 -0.0974 0.3543 0.041 Uiso 1 1 calc R U . . .
C36 C 0.6862(2) 0.0042(2) 0.29054(17) 0.0299(7) Uani 1 1 d . . . . .
C37 C 0.7605(2) -0.0312(2) 0.26900(16) 0.0284(6) Uani 1 1 d . . . . .
C38 C 0.7697(3) -0.1134(2) 0.28789(19) 0.0372(7) Uani 1 1 d . . . . .
H38 H 0.7244 -0.1546 0.3179 0.045 Uiso 1 1 calc R U . . .
C39 C 0.8461(3) -0.1338(2) 0.2621(2) 0.0401(8) Uani 1 1 d . . . . .
H39 H 0.8544 -0.1886 0.2757 0.048 Uiso 1 1 calc R U . . .
C40 C 0.9102(3) -0.0756(2) 0.21703(19) 0.0374(7) Uani 1 1 d . . . . .
H40 H 0.9621 -0.0901 0.1987 0.045 Uiso 1 1 calc R U . . .
C41 C 0.8974(2) 0.0052(2) 0.19877(17) 0.0291(6) Uani 1 1 d . . . . .
C42 C 0.9547(2) 0.0742(2) 0.14925(17) 0.0297(6) Uani 1 1 d . . . . .
C43 C 1.0313(3) 0.0683(2) 0.11226(19) 0.0372(8) Uani 1 1 d . . . . .
H43 H 1.0536 0.0194 0.1193 0.045 Uiso 1 1 calc R U . . .
C44 C 1.0748(2) 0.1357(2) 0.06448(19) 0.0350(7) Uani 1 1 d . . . . .
C45 C 1.1505(3) 0.1542(3) 0.0145(2) 0.0404(8) Uani 1 1 d . . . . .
H45 H 1.1903 0.1195 0.0063 0.049 Uiso 1 1 calc R U . . .
C46 C 1.1540(2) 0.2307(2) -0.01882(19) 0.0345(7) Uani 1 1 d . . . . .
C47 C 1.0385(2) 0.2055(2) 0.05790(18) 0.0339(7) Uani 1 1 d . . . . .
C48 C 0.9632(2) 0.2113(2) 0.09630(18) 0.0317(7) Uani 1 1 d . . . . .
H48 H 0.9421 0.2614 0.0912 0.038 Uiso 1 1 calc R U . . .
C49 C 0.3872(5) 0.1016(6) 0.4440(4) 0.0569(13) Uani 0.678(7) 1 d D U P A 1
C50 C 0.4009(5) 0.1953(5) 0.4523(3) 0.0652(15) Uani 0.678(7) 1 d D U P A 1
H50 H 0.4520 0.2414 0.4295 0.078 Uiso 0.678(7) 1 calc R U P A 1
C51 C 0.3385(6) 0.2213(5) 0.4949(4) 0.0724(15) Uani 0.678(7) 1 d D U P A 1
H51 H 0.3490 0.2865 0.5005 0.087 Uiso 0.678(7) 1 calc R U P A 1
C52 C 0.2538(6) 0.0702(5) 0.5202(5) 0.0600(14) Uani 0.678(7) 1 d D U P A 1
H52 H 0.2025 0.0258 0.5441 0.072 Uiso 0.678(7) 1 calc R U P A 1
C53 C 0.3122(7) 0.0369(6) 0.4794(6) 0.0559(12) Uani 0.678(7) 1 d D U P A 1
H53 H 0.3014 -0.0283 0.4756 0.067 Uiso 0.678(7) 1 calc R U P A 1
N9 N 0.2654(5) 0.1617(5) 0.5282(4) 0.0661(13) Uani 0.678(7) 1 d D U P A 1
C49A C 0.3722(10) 0.0893(11) 0.4341(9) 0.0583(17) Uani 0.322(7) 1 d D U P A 2
C50A C 0.3573(9) 0.1693(10) 0.4213(7) 0.0651(17) Uani 0.322(7) 1 d D U P A 2
H50A H 0.3975 0.2131 0.3902 0.078 Uiso 0.322(7) 1 calc R U P A 2
C51A C 0.2820(10) 0.1849(9) 0.4547(8) 0.0687(18) Uani 0.322(7) 1 d D U P A 2
H51A H 0.2733 0.2413 0.4463 0.082 Uiso 0.322(7) 1 calc R U P A 2
C52A C 0.2389(11) 0.0496(9) 0.5109(9) 0.0619(17) Uani 0.322(7) 1 d D U P A 2
H52A H 0.1985 0.0079 0.5432 0.074 Uiso 0.322(7) 1 calc R U P A 2
C53A C 0.3120(14) 0.0277(11) 0.4806(12) 0.0566(16) Uani 0.322(7) 1 d D U P A 2
H53A H 0.3210 -0.0279 0.4912 0.068 Uiso 0.322(7) 1 calc R U P A 2
N9A N 0.2216(8) 0.1266(9) 0.4973(7) 0.0684(18) Uani 0.322(7) 1 d D U P A 2
C54 C 1.2098(2) 0.2808(2) -0.07760(18) 0.0333(7) Uani 1 1 d . . . . .
C55 C 1.1734(3) 0.3314(2) -0.1214(2) 0.0382(8) Uani 1 1 d . . . . .
H55 H 1.1129 0.3358 -0.1123 0.046 Uiso 1 1 calc R U . . .
C56 C 1.2264(3) 0.3744(2) -0.17748(19) 0.0363(7) Uani 1 1 d . . . . .
H56 H 1.2000 0.4071 -0.2078 0.044 Uiso 1 1 calc R U . . .
C57 C 1.3486(2) 0.3260(2) -0.14964(19) 0.0353(7) Uani 1 1 d . . . . .
H57 H 1.4104 0.3249 -0.1589 0.042 Uiso 1 1 calc R U . . .
C58 C 1.2997(2) 0.2788(2) -0.09270(19) 0.0349(7) Uani 1 1 d . . . . .
H58 H 1.3270 0.2453 -0.0641 0.042 Uiso 1 1 calc R U . . .
N11 N 1.4844(7) 0.4073(17) 0.693(2) 0.0723(17) Uani 0.497(9) 1 d D U P B 1
C59 C 1.5608(6) 0.4072(8) 0.6831(6) 0.0772(18) Uani 0.497(9) 1 d D U P B 1
C60 C 1.6493(7) 0.3911(10) 0.6629(7) 0.090(2) Uani 0.497(9) 1 d D U P B 1
H601 H 1.7070 0.4400 0.6896 0.135 Uiso 0.497(9) 1 calc R U P B 1
H602 H 1.6561 0.3943 0.6100 0.135 Uiso 0.497(9) 1 calc R U P B 1
H603 H 1.6431 0.3284 0.6756 0.135 Uiso 0.497(9) 1 calc R U P B 1
N11A N 1.4853(8) 0.4075(16) 0.693(2) 0.0723(17) Uani 0.503(9) 1 d D U P B 2
C59A C 1.5225(6) 0.3631(7) 0.6619(6) 0.0766(18) Uani 0.503(9) 1 d D U P B 2
C60A C 1.5861(9) 0.3193(9) 0.6277(7) 0.090(2) Uani 0.503(9) 1 d D U P B 2
H604 H 1.6187 0.3556 0.5876 0.135 Uiso 0.503(9) 1 calc R U P B 2
H605 H 1.5463 0.2538 0.6083 0.135 Uiso 0.503(9) 1 calc R U P B 2
H606 H 1.6351 0.3198 0.6646 0.135 Uiso 0.503(9) 1 calc R U P B 2
P1 P 0.44326(7) 0.79007(7) 0.16749(6) 0.0491(3) Uani 1 1 d D . . C 2
F1 F 0.41421(19) 0.68257(14) 0.17962(14) 0.0823(9) Uani 1 1 d D . . C 2
F2 F 0.55168(15) 0.81292(17) 0.19550(15) 0.0825(10) Uani 1 1 d D . . C 2
F3 F 0.46841(19) 0.76984(19) 0.08611(12) 0.0857(9) Uani 1 1 d D . . C 2
F4 F 0.47398(19) 0.89838(15) 0.15434(15) 0.0828(9) Uani 1 1 d D . . C 2
F5 F 0.4182(2) 0.8115(2) 0.24783(12) 0.0945(10) Uani 1 1 d D . . C 2
F6 F 0.33562(15) 0.7681(2) 0.13837(16) 0.0983(11) Uani 1 1 d D . . C 2
P2 P 0.75927(10) 0.24628(8) 0.49234(7) 0.0750(5) Uani 1 1 d D . . D 2
F7 F 0.7843(2) 0.16395(16) 0.45382(15) 0.1040(13) Uani 1 1 d D . . D 2
F8 F 0.7526(2) 0.28296(17) 0.41475(12) 0.0970(12) Uani 1 1 d D . . D 2
F9 F 0.64727(17) 0.18057(18) 0.48300(15) 0.0973(11) Uani 1 1 d D . . D 2
F10 F 0.7656(2) 0.2090(2) 0.56933(12) 0.1091(13) Uani 1 1 d D . . D 2
F11 F 0.87081(19) 0.3130(2) 0.50217(16) 0.1142(14) Uani 1 1 d D . . D 2
F12 F 0.7360(3) 0.32949(18) 0.53067(18) 0.1241(17) Uani 1 1 d D . . D 2
P3 P 1.0000 0.5000 0.0000 0.1007(9) Uani 1 2 d DS . P E 2
F13 F 0.9844(4) 0.4195(3) 0.0520(3) 0.145(2) Uani 1 1 d D . . E 2
F14 F 0.9466(3) 0.5472(3) 0.0520(3) 0.1358(19) Uani 1 1 d D . . E 2
F15 F 0.8979(3) 0.4363(3) -0.0411(3) 0.154(2) Uani 1 1 d D . . E 2
P4 P 0.7684(3) 0.6963(3) 0.7385(3) 0.1292(17) Uani 0.5 1 d D . P F 2
F16 F 0.7710(6) 0.6496(7) 0.6594(4) 0.212(6) Uani 0.5 1 d D . P F 2
F17 F 0.7658(7) 0.7431(8) 0.8177(4) 0.363(17) Uani 0.5 1 d D . P F 2
F18 F 0.6838(5) 0.6014(5) 0.7563(6) 0.251(9) Uani 0.5 1 d D . P F 2
F19 F 0.6906(5) 0.7324(7) 0.7084(6) 0.249(9) Uani 0.5 1 d D . P F 2
F20 F 0.8529(5) 0.7913(5) 0.7208(6) 0.232(7) Uani 0.5 1 d D . P F 2
F21 F 0.8464(5) 0.6602(8) 0.7685(6) 0.259(9) Uani 0.5 1 d D . P F 2
N12 N 0.1493(4) 0.9427(4) 0.0534(3) 0.0911(15) Uani 1 1 d . . . G 2
C61 C 0.1401(4) 0.8711(4) 0.0717(3) 0.0725(14) Uani 1 1 d . . . G 2
C62 C 0.1321(5) 0.7776(5) 0.0883(5) 0.115(3) Uani 1 1 d . . . G 2
H621 H 0.1419 0.7796 0.1378 0.138 Uiso 1 1 d R U . G 2
H622 H 0.1777 0.7617 0.0656 0.138 Uiso 1 1 d R U . G 2
H623 H 0.0716 0.7337 0.0735 0.138 Uiso 1 1 d R U . G 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N11 Cu1 N4 114.7(4) . 1_666
N11A Cu1 N4 114.5(4) . 1_666
N11 Cu1 N5 109.8(10) . .
N11A Cu1 N5 110.0(10) . .
N4 Cu1 N5 115.81(11) 1_666 .
N11 Cu1 N10 109.0(13) . 1_556
N11A Cu1 N10 109.1(12) . 1_556
N4 Cu1 N10 103.59(11) 1_666 1_556
N5 Cu1 N10 102.79(12) . 1_556
N7 Fe1 N2 177.80(10) . .
N7 Fe1 N6 81.29(11) . .
N2 Fe1 N6 99.25(11) . .
N7 Fe1 N3 100.92(10) . .
N2 Fe1 N3 81.22(10) . .
N6 Fe1 N3 90.96(11) . .
N7 Fe1 N1 96.48(10) . .
N2 Fe1 N1 81.38(10) . .
N6 Fe1 N1 92.74(10) . .
N3 Fe1 N1 162.57(11) . .
N7 Fe1 N8 81.30(11) . .
N2 Fe1 N8 98.18(11) . .
N6 Fe1 N8 162.56(11) . .
N3 Fe1 N8 91.29(11) . .
N1 Fe1 N8 90.27(10) . .
C2 O1 C3 105.4(2) . .
C18 O2 C17 105.4(2) . .
C32 O3 C31 104.9(3) . .
C47 O4 C46 105.7(2) . .
C1 N1 C7 119.1(3) . .
C1 N1 Fe1 126.0(2) . .
C7 N1 Fe1 114.67(19) . .
C12 N2 C8 121.7(3) . .
C12 N2 Fe1 119.3(2) . .
C8 N2 Fe1 118.9(2) . .
C19 N3 C13 119.7(3) . .
C19 N3 Fe1 125.9(2) . .
C13 N3 Fe1 114.4(2) . .
C23 N4 C22 117.2(3) . .
C23 N4 Cu1 125.0(2) . 1_444
C22 N4 Cu1 117.8(2) . 1_444
C28 N5 C27 116.3(3) . .
C28 N5 Cu1 127.5(2) . .
C27 N5 Cu1 116.1(2) . .
C30 N6 C36 119.4(3) . .
C30 N6 Fe1 125.9(2) . .
C36 N6 Fe1 114.7(2) . .
C41 N7 C37 121.6(3) . .
C41 N7 Fe1 119.3(2) . .
C37 N7 Fe1 118.9(2) . .
C48 N8 C42 119.9(3) . .
C48 N8 Fe1 125.5(2) . .
C42 N8 Fe1 114.5(2) . .
C57 N10 C56 116.9(3) . .
C57 N10 Cu1 123.5(2) . 1_554
C56 N10 Cu1 119.1(2) . 1_554
N1 C1 C2 119.0(3) . .
N1 C1 H1 120.5 . .
C2 C1 H1 120.5 . .
O1 C2 C1 125.7(3) . .
O1 C2 C5 111.0(3) . .
C1 C2 C5 123.3(3) . .
C4 C3 O1 111.6(3) . .
C4 C3 C20 133.6(3) . .
O1 C3 C20 114.7(3) . .
C3 C4 C5 106.5(3) . .
C3 C4 H4 126.7 . .
C5 C4 H4 126.7 . .
C2 C5 C6 117.4(3) . .
C2 C5 C4 105.4(3) . .
C6 C5 C4 137.1(3) . .
C7 C6 C5 117.1(3) . .
C7 C6 H6 121.4 . .
C5 C6 H6 121.4 . .
N1 C7 C6 124.0(3) . .
N1 C7 C8 112.9(3) . .
C6 C7 C8 123.1(3) . .
N2 C8 C9 120.1(3) . .
N2 C8 C7 112.0(3) . .
C9 C8 C7 127.9(3) . .
C8 C9 C10 118.6(3) . .
C8 C9 H9 120.7 . .
C10 C9 H9 120.7 . .
C11 C10 C9 120.6(3) . .
C11 C10 H10 119.7 . .
C9 C10 H10 119.7 . .
C10 C11 C12 118.5(3) . .
C10 C11 H11 120.8 . .
C12 C11 H11 120.8 . .
N2 C12 C11 120.5(3) . .
N2 C12 C13 112.3(3) . .
C11 C12 C13 127.2(3) . .
C14 C13 N3 123.5(3) . .
C14 C13 C12 123.7(3) . .
N3 C13 C12 112.8(3) . .
C13 C14 C15 117.4(3) . .
C13 C14 H14 121.3 . .
C15 C14 H14 121.3 . .
C18 C15 C14 117.3(3) . .
C18 C15 C16 105.8(3) . .
C14 C15 C16 136.9(3) . .
C17 C16 C15 105.7(3) . .
C17 C16 H16 127.1 . .
C15 C16 H16 127.1 . .
C16 C17 O2 112.3(3) . .
C16 C17 C25 132.6(3) . .
O2 C17 C25 115.1(3) . .
O2 C18 C19 125.7(3) . .
O2 C18 C15 110.8(3) . .
C19 C18 C15 123.5(3) . .
N3 C19 C18 118.6(3) . .
N3 C19 H19 120.7 . .
C18 C19 H19 120.7 . .
C21 C20 C24 117.9(3) . .
C21 C20 C3 121.2(3) . .
C24 C20 C3 120.9(3) . .
C20 C21 C22 119.2(3) . .
C20 C21 H21 120.4 . .
C22 C21 H21 120.4 . .
N4 C22 C21 122.9(3) . .
N4 C22 H22 118.5 . .
C21 C22 H22 118.5 . .
N4 C23 C24 123.6(3) . .
N4 C23 H23 118.2 . .
C24 C23 H23 118.2 . .
C23 C24 C20 119.1(3) . .
C23 C24 H24 120.4 . .
C20 C24 H24 120.4 . .
C29 C25 C26 117.2(3) . .
C29 C25 C17 121.7(3) . .
C26 C25 C17 121.1(3) . .
C27 C26 C25 119.5(3) . .
C27 C26 H26 120.3 . .
C25 C26 H26 120.3 . .
N5 C27 C26 123.6(3) . .
N5 C27 H27 118.2 . .
C26 C27 H27 118.2 . .
N5 C28 C29 124.2(3) . .
N5 C28 H28 117.9 . .
C29 C28 H28 117.9 . .
C28 C29 C25 119.2(3) . .
C28 C29 H29 120.4 . .
C25 C29 H29 120.4 . .
N6 C30 C31 118.6(3) . .
N6 C30 H30 120.7 . .
C31 C30 H30 120.7 . .
C30 C31 O3 125.1(3) . .
C30 C31 C34 123.7(3) . .
O3 C31 C34 111.2(3) . .
C33 C32 O3 112.1(3) . .
C33 C32 C49A 131.0(7) . .
O3 C32 C49A 116.8(6) . .
C33 C32 C49 132.8(4) . .
O3 C32 C49 114.4(4) . .
C32 C33 C34 106.0(3) . .
C32 C33 H33 127.0 . .
C34 C33 H33 127.0 . .
C31 C34 C35 117.4(3) . .
C31 C34 C33 105.7(3) . .
C35 C34 C33 136.9(3) . .
C36 C35 C34 117.9(3) . .
C36 C35 H35 121.1 . .
C34 C35 H35 121.1 . .
C35 C36 N6 123.0(3) . .
C35 C36 C37 124.4(3) . .
N6 C36 C37 112.6(3) . .
N7 C37 C38 120.0(3) . .
N7 C37 C36 112.3(3) . .
C38 C37 C36 127.7(3) . .
C39 C38 C37 118.7(3) . .
C39 C38 H38 120.7 . .
C37 C38 H38 120.7 . .
C40 C39 C38 120.8(3) . .
C40 C39 H39 119.6 . .
C38 C39 H39 119.6 . .
C39 C40 C41 118.6(3) . .
C39 C40 H40 120.7 . .
C41 C40 H40 120.7 . .
N7 C41 C40 120.3(3) . .
N7 C41 C42 112.4(3) . .
C40 C41 C42 127.3(3) . .
C43 C42 N8 122.9(3) . .
C43 C42 C41 124.5(3) . .
N8 C42 C41 112.6(3) . .
C42 C43 C44 117.9(3) . .
C42 C43 H43 121.1 . .
C44 C43 H43 121.1 . .
C43 C44 C47 117.5(3) . .
C43 C44 C45 136.6(3) . .
C47 C44 C45 105.9(3) . .
C46 C45 C44 106.3(3) . .
C46 C45 H45 126.8 . .
C44 C45 H45 126.8 . .
C45 C46 O4 111.6(3) . .
C45 C46 C54 133.7(3) . .
O4 C46 C54 114.7(3) . .
O4 C47 C48 125.6(3) . .
O4 C47 C44 110.6(3) . .
C48 C47 C44 123.8(3) . .
N8 C48 C47 118.0(3) . .
N8 C48 H48 121.0 . .
C47 C48 H48 121.0 . .
C50 C49 C53 118.6(4) . .
C50 C49 C32 122.5(6) . .
C53 C49 C32 118.8(6) . .
C49 C50 C51 118.5(5) . .
C49 C50 H50 120.7 . .
C51 C50 H50 120.7 . .
N9 C51 C50 124.5(6) . .
N9 C51 H51 117.7 . .
C50 C51 H51 117.7 . .
N9 C52 C53 123.9(5) . .
N9 C52 H52 118.0 . .
C53 C52 H52 118.0 . .
C52 C53 C49 118.2(5) . .
C52 C53 H53 120.9 . .
C49 C53 H53 120.9 . .
C51 N9 C52 116.2(5) . .
C50A C49A C53A 118.8(5) . .
C50A C49A C32 121.7(9) . .
C53A C49A C32 119.6(10) . .
C49A C50A C51A 118.5(6) . .
C49A C50A H50A 120.8 . .
C51A C50A H50A 120.8 . .
N9A C51A C50A 124.4(7) . .
N9A C51A H51A 117.8 . .
C50A C51A H51A 117.8 . .
N9A C52A C53A 123.8(5) . .
N9A C52A H52A 118.1 . .
C53A C52A H52A 118.1 . .
C52A C53A C49A 118.2(6) . .
C52A C53A H53A 120.9 . .
C49A C53A H53A 120.9 . .
C51A N9A C52A 116.3(6) . .
C58 C54 C55 117.9(3) . .
C58 C54 C46 121.5(3) . .
C55 C54 C46 120.6(3) . .
C56 C55 C54 118.6(3) . .
C56 C55 H55 120.7 . .
C54 C55 H55 120.7 . .
N10 C56 C55 124.1(3) . .
N10 C56 H56 117.9 . .
C55 C56 H56 117.9 . .
N10 C57 C58 123.2(3) . .
N10 C57 H57 118.4 . .
C58 C57 H57 118.4 . .
C57 C58 C54 119.2(3) . .
C57 C58 H58 120.4 . .
C54 C58 H58 120.4 . .
C59 N11 Cu1 155.5(10) . .
N11 C59 C60 169.8(8) . .
C59 C60 H601 109.5 . .
C59 C60 H602 109.5 . .
H601 C60 H602 109.5 . .
C59 C60 H603 109.5 . .
H601 C60 H603 109.5 . .
H602 C60 H603 109.5 . .
C59A N11A Cu1 165.3(12) . .
N11A C59A C60A 170.2(8) . .
C59A C60A H604 109.5 . .
C59A C60A H605 109.5 . .
H604 C60A H605 109.5 . .
C59A C60A H606 109.5 . .
H604 C60A H606 109.5 . .
H605 C60A H606 109.5 . .
F5 P1 F1 90.91(13) . .
F5 P1 F6 90.51(14) . .
F1 P1 F6 90.41(13) . .
F5 P1 F2 90.20(14) . .
F1 P1 F2 90.17(12) . .
F6 P1 F2 179.07(17) . .
F5 P1 F3 179.14(16) . .
F1 P1 F3 89.90(13) . .
F6 P1 F3 89.18(13) . .
F2 P1 F3 90.10(13) . .
F5 P1 F4 89.93(14) . .
F1 P1 F4 178.99(16) . .
F6 P1 F4 90.13(13) . .
F2 P1 F4 89.27(12) . .
F3 P1 F4 89.27(13) . .
F12 P2 F11 88.5(2) . .
F12 P2 F9 90.70(16) . .
F11 P2 F9 179.24(19) . .
F12 P2 F10 90.0(2) . .
F11 P2 F10 90.33(15) . .
F9 P2 F10 89.68(13) . .
F12 P2 F7 179.08(18) . .
F11 P2 F7 90.55(16) . .
F9 P2 F7 90.20(14) . .
F10 P2 F7 90.19(16) . .
F12 P2 F8 90.34(16) . .
F11 P2 F8 89.93(14) . .
F9 P2 F8 90.06(14) . .
F10 P2 F8 179.58(17) . .
F7 P2 F8 89.49(13) . .
F14 P3 F14 180.0 2_765 .
F14 P3 F13 88.6(2) 2_765 .
F14 P3 F13 91.4(2) . .
F14 P3 F13 91.4(2) 2_765 2_765
F14 P3 F13 88.6(2) . 2_765
F13 P3 F13 180.0 . 2_765
F14 P3 F15 88.8(3) 2_765 2_765
F14 P3 F15 91.2(3) . 2_765
F13 P3 F15 91.4(3) . 2_765
F13 P3 F15 88.6(3) 2_765 2_765
F14 P3 F15 91.2(3) 2_765 .
F14 P3 F15 88.8(3) . .
F13 P3 F15 88.6(3) . .
F13 P3 F15 91.4(3) 2_765 .
F15 P3 F15 180.0 2_765 .
F19 P4 F17 90.1(2) . .
F19 P4 F21 179.8(3) . .
F17 P4 F21 90.0(2) . .
F19 P4 F16 89.9(2) . .
F17 P4 F16 180.0(7) . .
F21 P4 F16 90.0(2) . .
F19 P4 F20 90.0(2) . .
F17 P4 F20 90.0(2) . .
F21 P4 F20 89.9(2) . .
F16 P4 F20 90.0(2) . .
F19 P4 F18 89.9(2) . .
F17 P4 F18 90.0(2) . .
F21 P4 F18 90.1(2) . .
F16 P4 F18 90.0(2) . .
F20 P4 F18 179.9(3) . .
N12 C61 C62 174.5(7) . .
C61 C62 H621 107.7 . .
C61 C62 H622 110.7 . .
H621 C62 H622 109.5 . .
C61 C62 H623 110.0 . .
H621 C62 H623 109.5 . .
H622 C62 H623 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N11 1.934(8) .
Cu1 N11A 1.944(7) .
Cu1 N4 2.018(3) 1_666
Cu1 N5 2.036(3) .
Cu1 N10 2.076(3) 1_556
Fe1 N7 1.883(2) .
Fe1 N2 1.889(2) .
Fe1 N6 1.963(3) .
Fe1 N3 1.972(2) .
Fe1 N1 1.973(2) .
Fe1 N8 1.974(3) .
O1 C2 1.359(4) .
O1 C3 1.388(4) .
O2 C18 1.362(4) .
O2 C17 1.380(4) .
O3 C32 1.373(4) .
O3 C31 1.377(4) .
O4 C47 1.366(4) .
O4 C46 1.385(4) .
N1 C1 1.338(4) .
N1 C7 1.371(4) .
N2 C12 1.338(4) .
N2 C8 1.351(4) .
N3 C19 1.324(4) .
N3 C13 1.380(4) .
N4 C23 1.332(4) .
N4 C22 1.340(4) .
N4 Cu1 2.018(3) 1_444
N5 C28 1.329(5) .
N5 C27 1.341(4) .
N6 C30 1.333(4) .
N6 C36 1.376(4) .
N7 C41 1.344(4) .
N7 C37 1.347(4) .
N8 C48 1.335(4) .
N8 C42 1.381(4) .
N10 C57 1.338(4) .
N10 C56 1.342(4) .
N10 Cu1 2.077(3) 1_554
C1 C2 1.373(4) .
C1 H1 0.9500 .
C2 C5 1.391(4) .
C3 C4 1.345(5) .
C3 C20 1.456(4) .
C4 C5 1.434(4) .
C4 H4 0.9500 .
C5 C6 1.403(4) .
C6 C7 1.377(4) .
C6 H6 0.9500 .
C7 C8 1.477(4) .
C8 C9 1.381(4) .
C9 C10 1.392(5) .
C9 H9 0.9500 .
C10 C11 1.380(5) .
C10 H10 0.9500 .
C11 C12 1.389(4) .
C11 H11 0.9500 .
C12 C13 1.471(4) .
C13 C14 1.375(4) .
C14 C15 1.397(4) .
C14 H14 0.9500 .
C15 C18 1.389(5) .
C15 C16 1.437(4) .
C16 C17 1.349(5) .
C16 H16 0.9500 .
C17 C25 1.453(5) .
C18 C19 1.381(4) .
C19 H19 0.9500 .
C20 C21 1.378(5) .
C20 C24 1.390(5) .
C21 C22 1.386(5) .
C21 H21 0.9500 .
C22 H22 0.9500 .
C23 C24 1.371(5) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 C29 1.381(5) .
C25 C26 1.390(5) .
C26 C27 1.371(5) .
C26 H26 0.9500 .
C27 H27 0.9500 .
C28 C29 1.375(5) .
C28 H28 0.9500 .
C29 H29 0.9500 .
C30 C31 1.370(5) .
C30 H30 0.9500 .
C31 C34 1.382(5) .
C32 C33 1.362(5) .
C32 C49A 1.473(7) .
C32 C49 1.476(6) .
C33 C34 1.430(5) .
C33 H33 0.9500 .
C34 C35 1.387(5) .
C35 C36 1.375(5) .
C35 H35 0.9500 .
C36 C37 1.467(4) .
C37 C38 1.393(4) .
C38 C39 1.383(5) .
C38 H38 0.9500 .
C39 C40 1.375(5) .
C39 H39 0.9500 .
C40 C41 1.394(4) .
C40 H40 0.9500 .
C41 C42 1.472(4) .
C42 C43 1.377(5) .
C43 C44 1.383(5) .
C43 H43 0.9500 .
C44 C47 1.390(5) .
C44 C45 1.431(5) .
C45 C46 1.352(5) .
C45 H45 0.9500 .
C46 C54 1.458(5) .
C47 C48 1.372(5) .
C48 H48 0.9500 .
C49 C50 1.371(8) .
C49 C53 1.392(6) .
C50 C51 1.387(8) .
C50 H50 0.9500 .
C51 N9 1.322(8) .
C51 H51 0.9500 .
C52 N9 1.346(7) .
C52 C53 1.381(6) .
C52 H52 0.9500 .
C53 H53 0.9500 .
C49A C50A 1.371(8) .
C49A C53A 1.391(7) .
C50A C51A 1.387(8) .
C50A H50A 0.9500 .
C51A N9A 1.322(8) .
C51A H51A 0.9500 .
C52A N9A 1.347(8) .
C52A C53A 1.382(7) .
C52A H52A 0.9500 .
C53A H53A 0.9500 .
C54 C58 1.390(5) .
C54 C55 1.396(5) .
C55 C56 1.365(5) .
C55 H55 0.9500 .
C56 H56 0.9500 .
C57 C58 1.377(5) .
C57 H57 0.9500 .
C58 H58 0.9500 .
N11 C59 1.1601(10) .
C59 C60 1.4901(10) .
C60 H601 0.9800 .
C60 H602 0.9800 .
C60 H603 0.9800 .
N11A C59A 1.1598(10) .
C59A C60A 1.4898(10) .
C60A H604 0.9800 .
C60A H605 0.9800 .
C60A H606 0.9800 .
P1 F5 1.572(2) .
P1 F1 1.574(2) .
P1 F6 1.576(2) .
P1 F2 1.578(2) .
P1 F3 1.585(2) .
P1 F4 1.587(2) .
P2 F12 1.574(3) .
P2 F11 1.575(2) .
P2 F9 1.577(2) .
P2 F10 1.578(2) .
P2 F7 1.579(2) .
P2 F8 1.585(2) .
P3 F14 1.569(3) 2_765
P3 F14 1.569(3) .
P3 F13 1.571(3) .
P3 F13 1.571(3) 2_765
P3 F15 1.584(3) 2_765
P3 F15 1.584(3) .
P4 F19 1.575(3) .
P4 F17 1.577(3) .
P4 F21 1.577(3) .
P4 F16 1.577(3) .
P4 F20 1.579(3) .
P4 F18 1.579(3) .
N12 C61 1.135(7) .
C61 C62 1.454(9) .
C62 H621 0.9100 .
C62 H622 0.9100 .
C62 H623 0.9100 .
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
N6 Fe1 N2 C12 89.4(2) .
N3 Fe1 N2 C12 -0.1(2) .
N1 Fe1 N2 C12 -179.2(2) .
N8 Fe1 N2 C12 -90.1(2) .
N6 Fe1 N2 C8 -92.6(2) .
N3 Fe1 N2 C8 177.9(2) .
N1 Fe1 N2 C8 -1.2(2) .
N8 Fe1 N2 C8 87.8(2) .
N6 Fe1 N7 C41 179.0(2) .
N3 Fe1 N7 C41 -91.7(2) .
N1 Fe1 N7 C41 87.2(2) .
N8 Fe1 N7 C41 -2.1(2) .
N6 Fe1 N7 C37 4.9(2) .
N3 Fe1 N7 C37 94.2(2) .
N1 Fe1 N7 C37 -86.9(2) .
N8 Fe1 N7 C37 -176.2(2) .
C7 N1 C1 C2 1.7(4) .
Fe1 N1 C1 C2 -172.5(2) .
C3 O1 C2 C1 -176.9(3) .
C3 O1 C2 C5 0.9(3) .
N1 C1 C2 O1 176.6(3) .
N1 C1 C2 C5 -1.0(5) .
C2 O1 C3 C4 -0.9(4) .
C2 O1 C3 C20 -178.5(3) .
O1 C3 C4 C5 0.5(4) .
C20 C3 C4 C5 177.5(4) .
O1 C2 C5 C6 -178.3(3) .
C1 C2 C5 C6 -0.4(5) .
O1 C2 C5 C4 -0.7(4) .
C1 C2 C5 C4 177.2(3) .
C3 C4 C5 C2 0.1(4) .
C3 C4 C5 C6 177.0(4) .
C2 C5 C6 C7 1.1(5) .
C4 C5 C6 C7 -175.6(4) .
C1 N1 C7 C6 -1.1(5) .
Fe1 N1 C7 C6 173.8(3) .
C1 N1 C7 C8 -178.5(3) .
Fe1 N1 C7 C8 -3.6(3) .
C5 C6 C7 N1 -0.3(5) .
C5 C6 C7 C8 176.8(3) .
C12 N2 C8 C9 -1.9(5) .
Fe1 N2 C8 C9 -179.8(2) .
C12 N2 C8 C7 177.5(3) .
Fe1 N2 C8 C7 -0.4(3) .
N1 C7 C8 N2 2.7(4) .
C6 C7 C8 N2 -174.8(3) .
N1 C7 C8 C9 -178.0(3) .
C6 C7 C8 C9 4.5(5) .
N2 C8 C9 C10 1.2(5) .
C7 C8 C9 C10 -178.0(3) .
C8 C9 C10 C11 -0.1(6) .
C9 C10 C11 C12 -0.5(6) .
C8 N2 C12 C11 1.3(5) .
Fe1 N2 C12 C11 179.2(2) .
C8 N2 C12 C13 -177.5(3) .
Fe1 N2 C12 C13 0.4(4) .
C10 C11 C12 N2 -0.1(5) .
C10 C11 C12 C13 178.5(3) .
C19 N3 C13 C14 0.5(5) .
Fe1 N3 C13 C14 -178.3(3) .
C19 N3 C13 C12 179.3(3) .
Fe1 N3 C13 C12 0.6(3) .
N2 C12 C13 C14 178.2(3) .
C11 C12 C13 C14 -0.5(5) .
N2 C12 C13 N3 -0.6(4) .
C11 C12 C13 N3 -179.3(3) .
N3 C13 C14 C15 -0.3(5) .
C12 C13 C14 C15 -179.0(3) .
C13 C14 C15 C18 -0.4(5) .
C13 C14 C15 C16 179.8(4) .
C18 C15 C16 C17 0.2(4) .
C14 C15 C16 C17 180.0(4) .
C15 C16 C17 O2 0.0(4) .
C15 C16 C17 C25 178.6(4) .
C18 O2 C17 C16 -0.2(4) .
C18 O2 C17 C25 -179.1(3) .
C17 O2 C18 C19 179.2(3) .
C17 O2 C18 C15 0.3(4) .
C14 C15 C18 O2 179.8(3) .
C16 C15 C18 O2 -0.3(4) .
C14 C15 C18 C19 0.9(5) .
C16 C15 C18 C19 -179.2(3) .
C13 N3 C19 C18 0.0(5) .
Fe1 N3 C19 C18 178.6(2) .
O2 C18 C19 N3 -179.5(3) .
C15 C18 C19 N3 -0.7(5) .
C4 C3 C20 C21 -157.2(4) .
O1 C3 C20 C21 19.8(5) .
C4 C3 C20 C24 22.7(6) .
O1 C3 C20 C24 -160.3(3) .
C24 C20 C21 C22 -2.6(6) .
C3 C20 C21 C22 177.3(3) .
C23 N4 C22 C21 0.6(6) .
Cu1 N4 C22 C21 -177.5(3) 1_444
C20 C21 C22 N4 1.0(6) .
C22 N4 C23 C24 -0.5(6) .
Cu1 N4 C23 C24 177.4(3) 1_444
N4 C23 C24 C20 -1.2(6) .
C21 C20 C24 C23 2.7(5) .
C3 C20 C24 C23 -177.2(3) .
C16 C17 C25 C29 12.0(7) .
O2 C17 C25 C29 -169.4(3) .
C16 C17 C25 C26 -169.7(4) .
O2 C17 C25 C26 8.9(5) .
C29 C25 C26 C27 -3.7(6) .
C17 C25 C26 C27 177.9(4) .
C28 N5 C27 C26 1.0(6) .
Cu1 N5 C27 C26 -175.6(3) .
C25 C26 C27 N5 1.6(7) .
C27 N5 C28 C29 -1.2(6) .
Cu1 N5 C28 C29 174.9(3) .
N5 C28 C29 C25 -1.1(6) .
C26 C25 C29 C28 3.5(6) .
C17 C25 C29 C28 -178.2(4) .
C36 N6 C30 C31 -0.6(5) .
Fe1 N6 C30 C31 -179.5(2) .
N6 C30 C31 O3 176.8(3) .
N6 C30 C31 C34 -2.1(6) .
C32 O3 C31 C30 -179.0(4) .
C32 O3 C31 C34 0.0(4) .
C31 O3 C32 C33 -1.3(5) .
C31 O3 C32 C49A -177.7(9) .
C31 O3 C32 C49 170.5(5) .
O3 C32 C33 C34 2.0(5) .
C49A C32 C33 C34 177.8(11) .
C49 C32 C33 C34 -167.8(6) .
C30 C31 C34 C35 2.9(6) .
O3 C31 C34 C35 -176.1(3) .
C30 C31 C34 C33 -179.8(3) .
O3 C31 C34 C33 1.2(4) .
C32 C33 C34 C31 -1.9(4) .
C32 C33 C34 C35 174.6(4) .
C31 C34 C35 C36 -0.9(5) .
C33 C34 C35 C36 -177.1(4) .
C34 C35 C36 N6 -1.7(5) .
C34 C35 C36 C37 176.4(3) .
C30 N6 C36 C35 2.5(5) .
Fe1 N6 C36 C35 -178.5(2) .
C30 N6 C36 C37 -175.8(3) .
Fe1 N6 C36 C37 3.2(3) .
C41 N7 C37 C38 1.7(4) .
Fe1 N7 C37 C38 175.6(2) .
C41 N7 C37 C36 -178.3(3) .
Fe1 N7 C37 C36 -4.3(3) .
C35 C36 C37 N7 -177.8(3) .
N6 C36 C37 N7 0.5(4) .
C35 C36 C37 C38 2.2(5) .
N6 C36 C37 C38 -179.5(3) .
N7 C37 C38 C39 0.5(5) .
C36 C37 C38 C39 -179.5(3) .
C37 C38 C39 C40 -1.8(5) .
C38 C39 C40 C41 0.9(5) .
C37 N7 C41 C40 -2.6(4) .
Fe1 N7 C41 C40 -176.5(2) .
C37 N7 C41 C42 176.1(3) .
Fe1 N7 C41 C42 2.1(3) .
C39 C40 C41 N7 1.2(5) .
C39 C40 C41 C42 -177.2(3) .
C48 N8 C42 C43 -0.8(5) .
Fe1 N8 C42 C43 176.5(3) .
C48 N8 C42 C41 -178.3(3) .
Fe1 N8 C42 C41 -0.9(3) .
N7 C41 C42 C43 -178.1(3) .
C40 C41 C42 C43 0.5(5) .
N7 C41 C42 N8 -0.7(4) .
C40 C41 C42 N8 177.8(3) .
N8 C42 C43 C44 -0.6(5) .
C41 C42 C43 C44 176.5(3) .
C42 C43 C44 C47 0.7(5) .
C42 C43 C44 C45 -176.9(4) .
C43 C44 C45 C46 177.0(4) .
C47 C44 C45 C46 -0.8(4) .
C44 C45 C46 O4 0.7(4) .
C44 C45 C46 C54 -175.5(4) .
C47 O4 C46 C45 -0.2(4) .
C47 O4 C46 C54 176.7(3) .
C46 O4 C47 C48 -178.4(3) .
C46 O4 C47 C44 -0.3(4) .
C43 C44 C47 O4 -177.6(3) .
C45 C44 C47 O4 0.7(4) .
C43 C44 C47 C48 0.5(5) .
C45 C44 C47 C48 178.8(3) .
C42 N8 C48 C47 2.0(5) .
Fe1 N8 C48 C47 -175.0(2) .
O4 C47 C48 N8 175.9(3) .
C44 C47 C48 N8 -1.9(5) .
C33 C32 C49 C50 155.2(6) .
O3 C32 C49 C50 -14.5(8) .
C49A C32 C49 C50 -120(4) .
C33 C32 C49 C53 -24.3(9) .
O3 C32 C49 C53 166.0(5) .
C49A C32 C49 C53 61(4) .
C53 C49 C50 C51 -0.9(5) .
C32 C49 C50 C51 179.6(7) .
C49 C50 C51 N9 -0.4(5) .
N9 C52 C53 C49 -0.3(11) .
C50 C49 C53 C52 1.2(9) .
C32 C49 C53 C52 -179.3(8) .
C50 C51 N9 C52 1.3(9) .
C53 C52 N9 C51 -0.9(11) .
C33 C32 C49A C50A -175.3(8) .
O3 C32 C49A C50A 0.3(16) .
C49 C32 C49A C50A 80(4) .
C33 C32 C49A C53A 4.1(14) .
O3 C32 C49A C53A 179.7(8) .
C49 C32 C49A C53A -100(4) .
C53A C49A C50A C51A -0.6(6) .
C32 C49A C50A C51A 178.8(15) .
C49A C50A C51A N9A -1.5(6) .
N9A C52A C53A C49A 0.9(16) .
C50A C49A C53A C52A 0.8(12) .
C32 C49A C53A C52A -178.6(16) .
C50A C51A N9A C52A 3.1(12) .
C53A C52A N9A C51A -2.8(16) .
C45 C46 C54 C58 -25.6(6) .
O4 C46 C54 C58 158.3(3) .
C45 C46 C54 C55 153.4(4) .
O4 C46 C54 C55 -22.7(5) .
C58 C54 C55 C56 1.4(5) .
C46 C54 C55 C56 -177.7(3) .
C57 N10 C56 C55 0.7(5) .
Cu1 N10 C56 C55 -171.3(3) 1_554
C54 C55 C56 N10 -1.7(5) .
C56 N10 C57 C58 0.7(5) .
Cu1 N10 C57 C58 172.2(3) 1_554
N10 C57 C58 C54 -0.9(5) .
C55 C54 C58 C57 -0.1(5) .
C46 C54 C58 C57 178.9(3) .
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 0.011 -0.011 0.489 754 133 ' '
2 0.500 0.500 0.500 108 26 ' '
