#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:21:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179106 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/68/4306869.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_4306869
loop_
_publ_author_name
'Maurício Lanznaster'
'Mary Jane Heeg'
'Gordon T. Yee'
'Bruce R. McGarvey'
'Claudio N. Verani'
_publ_contact_author_address
;    Department of Chemistry
     Wayne State University
     Detroit, Michigan 48202
;
_publ_contact_author_email       cnverani@chem.wayne.edu
_publ_contact_author_name        '    Prof. Claudio N. Verani'
_publ_section_title
;
Design of Molecular Scaffolds Based on Unusual Geometries for Magnetic
Modulation of Spin-Diverse Complexes with Selective Redox Response
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              72
_journal_page_last               78
_journal_paper_doi               10.1021/ic060944a
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C60 H83 Cl2 Cu Fe N4 O6'
_chemical_formula_weight         1146.59
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.584(17)
_cell_angle_beta                 95.480(7)
_cell_angle_gamma                108.102(8)
_cell_formula_units_Z            2
_cell_length_a                   13.049(7)
_cell_length_b                   15.470(7)
_cell_length_c                   16.613(9)
_cell_measurement_reflns_used    808
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      19.3
_cell_measurement_theta_min      2.6
_cell_volume                     3158(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.840
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measurement_method       'SMART CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.076
_diffrn_reflns_av_sigmaI/netI    0.4144
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            16712
_diffrn_reflns_theta_full        28.40
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.699
_exptl_absorpt_correction_T_max  0.9592
_exptl_absorpt_correction_T_min  0.8963
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       0.0153(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.724
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     655
_refine_ls_number_reflns         13343
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.724
_refine_ls_R_factor_all          0.2747
_refine_ls_R_factor_gt           0.0773
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0924P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1667
_refine_ls_wR_factor_ref         0.2055
_reflns_number_gt                3572
_reflns_number_total             13343
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060944asi20060530_080711_1.cif
_cod_data_source_block           zast
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4306869
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.20965(8) 0.25006(7) 0.17519(6) 0.0343(3) Uani 1 1 d . . .
O1 O 0.2874(3) 0.1927(3) 0.1175(3) 0.0391(12) Uani 1 1 d . . .
C1 C 0.3280(5) 0.1249(5) 0.1395(4) 0.0396(19) Uani 1 1 d . . .
C2 C 0.3165(5) 0.0487(5) 0.0860(4) 0.0392(19) Uani 1 1 d . . .
C3 C 0.3560(6) -0.0169(5) 0.1176(5) 0.049(2) Uani 1 1 d . . .
H3 H 0.3478 -0.0697 0.0829 0.059 Uiso 1 1 calc R . .
C4 C 0.4064(6) -0.0118(5) 0.1951(5) 0.052(2) Uani 1 1 d . . .
C5 C 0.4229(5) 0.0673(5) 0.2436(4) 0.044(2) Uani 1 1 d . . .
H5 H 0.4619 0.0755 0.2955 0.053 Uiso 1 1 calc R . .
C6 C 0.3833(5) 0.1361(5) 0.2178(4) 0.0378(18) Uani 1 1 d . . .
C7 C 0.2652(6) 0.0394(5) -0.0009(4) 0.049(2) Uani 1 1 d . . .
C8 C 0.1420(6) 0.0301(6) -0.0041(5) 0.068(3) Uani 1 1 d . . .
H8A H 0.1078 -0.0155 0.0309 0.081 Uiso 1 1 calc R . .
H8B H 0.1071 0.0117 -0.0595 0.081 Uiso 1 1 calc R . .
H8C H 0.1347 0.0885 0.0143 0.081 Uiso 1 1 calc R . .
C9 C 0.2702(7) -0.0460(5) -0.0513(4) 0.070(3) Uani 1 1 d . . .
H9A H 0.3451 -0.0451 -0.0492 0.083 Uiso 1 1 calc R . .
H9B H 0.2409 -0.0463 -0.1072 0.083 Uiso 1 1 calc R . .
H9C H 0.2278 -0.1005 -0.0290 0.083 Uiso 1 1 calc R . .
C10 C 0.3226(6) 0.1232(5) -0.0431(4) 0.061(2) Uani 1 1 d . . .
H10A H 0.3159 0.1776 -0.0148 0.073 Uiso 1 1 calc R . .
H10B H 0.2895 0.1163 -0.0989 0.073 Uiso 1 1 calc R . .
H10C H 0.3989 0.1288 -0.0423 0.073 Uiso 1 1 calc R . .
C11 C 0.4447(6) -0.0891(6) 0.2330(5) 0.059(2) Uani 1 1 d . . .
C12 C 0.4096(8) -0.1751(6) 0.1727(6) 0.103(4) Uani 1 1 d . . .
H12A H 0.4504 -0.1635 0.1265 0.123 Uiso 1 1 calc R . .
H12B H 0.3326 -0.1911 0.1543 0.123 Uiso 1 1 calc R . .
H12C H 0.4235 -0.2252 0.1992 0.123 Uiso 1 1 calc R . .
C13 C 0.5680(6) -0.0571(6) 0.2484(5) 0.080(3) Uani 1 1 d . . .
H13A H 0.5920 -0.1042 0.2721 0.096 Uiso 1 1 calc R . .
H13B H 0.5928 -0.0017 0.2855 0.096 Uiso 1 1 calc R . .
H13C H 0.5978 -0.0447 0.1975 0.096 Uiso 1 1 calc R . .
C14 C 0.3951(8) -0.1091(7) 0.3129(5) 0.100(4) Uani 1 1 d . . .
H14A H 0.4246 -0.1514 0.3400 0.120 Uiso 1 1 calc R . .
H14B H 0.3168 -0.1359 0.3012 0.120 Uiso 1 1 calc R . .
H14C H 0.4124 -0.0526 0.3479 0.120 Uiso 1 1 calc R . .
C15 C 0.4029(5) 0.2226(5) 0.2690(4) 0.0361(18) Uani 1 1 d . . .
H15A H 0.4372 0.2740 0.2386 0.043 Uiso 1 1 calc R . .
H15B H 0.4533 0.2246 0.3173 0.043 Uiso 1 1 calc R . .
N1 N 0.2986(4) 0.2331(4) 0.2954(3) 0.0347(15) Uani 1 1 d . . .
C16 C 0.2283(5) 0.1517(5) 0.3273(4) 0.0367(18) Uani 1 1 d . . .
C17 C 0.2652(5) 0.1096(5) 0.3938(4) 0.0317(17) Uani 1 1 d . . .
C18 C 0.3720(6) 0.1406(5) 0.4355(4) 0.044(2) Uani 1 1 d . . .
H18 H 0.4240 0.1927 0.4210 0.053 Uiso 1 1 calc R . .
C19 C 0.3986(6) 0.0936(5) 0.4973(4) 0.052(2) Uani 1 1 d . . .
H19 H 0.4689 0.1145 0.5259 0.062 Uiso 1 1 calc R . .
C20 C 0.3222(6) 0.0148(6) 0.5186(5) 0.057(2) Uani 1 1 d . . .
H20 H 0.3434 -0.0188 0.5586 0.069 Uiso 1 1 calc R . .
N2 N 0.2196(4) -0.0132(4) 0.4825(3) 0.0462(17) Uani 1 1 d . . .
C21 C 0.1916(5) 0.0344(5) 0.4211(4) 0.0383(19) Uani 1 1 d . . .
C22 C 0.0824(5) 0.0011(5) 0.3864(4) 0.043(2) Uani 1 1 d . . .
N3 N 0.0166(5) -0.0758(4) 0.4142(3) 0.0424(16) Uani 1 1 d . . .
C23 C -0.0843(6) -0.1085(5) 0.3810(5) 0.053(2) Uani 1 1 d . . .
H23 H -0.1310 -0.1591 0.4019 0.063 Uiso 1 1 calc R . .
C24 C -0.1258(6) -0.0715(6) 0.3157(5) 0.058(2) Uani 1 1 d . . .
H24 H -0.1981 -0.0988 0.2920 0.070 Uiso 1 1 calc R . .
C25 C -0.0618(6) 0.0037(5) 0.2867(4) 0.051(2) Uani 1 1 d . . .
H25 H -0.0895 0.0277 0.2421 0.061 Uiso 1 1 calc R . .
C26 C 0.0468(5) 0.0467(5) 0.3227(4) 0.0335(18) Uani 1 1 d . . .
C27 C 0.1226(5) 0.1262(5) 0.2979(4) 0.0338(18) Uani 1 1 d . . .
N4 N 0.0918(4) 0.1766(4) 0.2381(3) 0.0368(15) Uani 1 1 d . . .
C28 C 0.0006(5) 0.1972(4) 0.2397(4) 0.0360(18) Uani 1 1 d . . .
H28 H -0.0378 0.1819 0.2846 0.043 Uiso 1 1 calc R . .
C29 C -0.0434(5) 0.2405(5) 0.1789(4) 0.0369(18) Uani 1 1 d . . .
C30 C -0.1393(5) 0.2618(5) 0.1932(4) 0.0416(19) Uani 1 1 d . . .
H30 H -0.1680 0.2489 0.2425 0.050 Uiso 1 1 calc R . .
C31 C -0.1909(5) 0.3005(5) 0.1370(4) 0.0379(18) Uani 1 1 d . . .
C32 C -0.1476(5) 0.3133(5) 0.0627(4) 0.042(2) Uani 1 1 d . . .
H32 H -0.1846 0.3359 0.0221 0.050 Uiso 1 1 calc R . .
C33 C -0.0549(5) 0.2950(5) 0.0452(4) 0.0339(17) Uani 1 1 d . . .
C34 C 0.0029(5) 0.2607(4) 0.1071(4) 0.0320(17) Uani 1 1 d . . .
O2 O 0.0946(3) 0.2473(3) 0.0939(3) 0.0358(12) Uani 1 1 d . . .
C35 C -0.2937(5) 0.3235(5) 0.1508(4) 0.0411(19) Uani 1 1 d . . .
C36 C -0.3179(6) 0.3173(5) 0.2390(4) 0.057(2) Uani 1 1 d . . .
H36A H -0.3768 0.3415 0.2471 0.068 Uiso 1 1 calc R . .
H36B H -0.2535 0.3525 0.2751 0.068 Uiso 1 1 calc R . .
H36C H -0.3387 0.2539 0.2507 0.068 Uiso 1 1 calc R . .
C37 C -0.2726(6) 0.4257(5) 0.1352(5) 0.065(3) Uani 1 1 d . . .
H37A H -0.2591 0.4334 0.0793 0.079 Uiso 1 1 calc R . .
H37B H -0.2099 0.4638 0.1714 0.079 Uiso 1 1 calc R . .
H37C H -0.3357 0.4433 0.1453 0.079 Uiso 1 1 calc R . .
C38 C -0.3894(6) 0.2622(5) 0.0932(5) 0.063(2) Uani 1 1 d . . .
H38A H -0.3785 0.2756 0.0378 0.076 Uiso 1 1 calc R . .
H38B H -0.4555 0.2730 0.1065 0.076 Uiso 1 1 calc R . .
H38C H -0.3955 0.1988 0.0986 0.076 Uiso 1 1 calc R . .
C39 C -0.0132(6) 0.3093(5) -0.0387(4) 0.043(2) Uani 1 1 d . . .
C40 C -0.0117(6) 0.2184(5) -0.0806(4) 0.055(2) Uani 1 1 d . . .
H40A H 0.0326 0.1925 -0.0456 0.066 Uiso 1 1 calc R . .
H40B H 0.0186 0.2291 -0.1316 0.066 Uiso 1 1 calc R . .
H40C H -0.0852 0.1763 -0.0911 0.066 Uiso 1 1 calc R . .
C41 C -0.0862(6) 0.3476(6) -0.0961(4) 0.062(2) Uani 1 1 d . . .
H41A H -0.1588 0.3038 -0.1065 0.074 Uiso 1 1 calc R . .
H41B H -0.0558 0.3583 -0.1470 0.074 Uiso 1 1 calc R . .
H41C H -0.0896 0.4046 -0.0706 0.074 Uiso 1 1 calc R . .
C42 C 0.1016(6) 0.3806(5) -0.0296(4) 0.063(2) Uani 1 1 d . . .
H42A H 0.0996 0.4378 -0.0035 0.075 Uiso 1 1 calc R . .
H42B H 0.1253 0.3902 -0.0829 0.075 Uiso 1 1 calc R . .
H42C H 0.1519 0.3584 0.0033 0.075 Uiso 1 1 calc R . .
C43 C 0.3183(5) 0.3194(5) 0.3502(4) 0.0373(18) Uani 1 1 d . . .
H43A H 0.2488 0.3299 0.3552 0.045 Uiso 1 1 calc R . .
H43B H 0.3488 0.3116 0.4045 0.045 Uiso 1 1 calc R . .
C44 C 0.3919(5) 0.3989(4) 0.3205(4) 0.0332(17) Uani 1 1 d . . .
C45 C 0.4906(5) 0.4502(5) 0.3666(4) 0.0372(18) Uani 1 1 d . . .
H45 H 0.5101 0.4324 0.4174 0.045 Uiso 1 1 calc R . .
C46 C 0.5597(6) 0.5266(5) 0.3383(4) 0.044(2) Uani 1 1 d . . .
C47 C 0.5295(5) 0.5517(5) 0.2640(4) 0.0390(18) Uani 1 1 d . . .
H47 H 0.5760 0.6042 0.2454 0.047 Uiso 1 1 calc R . .
C48 C 0.4329(6) 0.5031(5) 0.2149(4) 0.0391(19) Uani 1 1 d . . .
C49 C 0.3614(6) 0.4257(5) 0.2437(4) 0.0373(18) Uani 1 1 d . . .
O3 O 0.2674(3) 0.3760(3) 0.2020(3) 0.0390(12) Uani 1 1 d . . .
C50 C 0.6668(6) 0.5849(5) 0.3870(4) 0.048(2) Uani 1 1 d . . .
C51 C 0.7615(6) 0.6010(6) 0.3376(5) 0.078(3) Uani 1 1 d . . .
H51A H 0.7688 0.5427 0.3189 0.094 Uiso 1 1 calc R . .
H51B H 0.8277 0.6376 0.3711 0.094 Uiso 1 1 calc R . .
H51C H 0.7489 0.6329 0.2912 0.094 Uiso 1 1 calc R . .
C52 C 0.6952(6) 0.5426(5) 0.4642(4) 0.057(2) Uani 1 1 d . . .
H52A H 0.6335 0.5270 0.4949 0.068 Uiso 1 1 calc R . .
H52B H 0.7571 0.5863 0.4973 0.068 Uiso 1 1 calc R . .
H52C H 0.7130 0.4878 0.4490 0.068 Uiso 1 1 calc R . .
C53 C 0.6542(6) 0.6790(5) 0.4154(4) 0.056(2) Uani 1 1 d . . .
H53A H 0.6459 0.7115 0.3684 0.068 Uiso 1 1 calc R . .
H53B H 0.7182 0.7150 0.4515 0.068 Uiso 1 1 calc R . .
H53C H 0.5906 0.6689 0.4439 0.068 Uiso 1 1 calc R . .
C54 C 0.4057(5) 0.5316(5) 0.1307(4) 0.0381(18) Uani 1 1 d . . .
C55 C 0.4954(6) 0.6155(5) 0.1101(5) 0.064(2) Uani 1 1 d . . .
H55A H 0.5613 0.6000 0.1059 0.076 Uiso 1 1 calc R . .
H55B H 0.5090 0.6650 0.1526 0.076 Uiso 1 1 calc R . .
H55C H 0.4723 0.6344 0.0587 0.076 Uiso 1 1 calc R . .
C56 C 0.3945(5) 0.4547(5) 0.0650(4) 0.046(2) Uani 1 1 d . . .
H56A H 0.4645 0.4460 0.0620 0.055 Uiso 1 1 calc R . .
H56B H 0.3689 0.4706 0.0130 0.055 Uiso 1 1 calc R . .
H56C H 0.3429 0.3987 0.0780 0.055 Uiso 1 1 calc R . .
C57 C 0.2992(6) 0.5553(5) 0.1284(4) 0.054(2) Uani 1 1 d . . .
H57A H 0.2830 0.5747 0.0757 0.064 Uiso 1 1 calc R . .
H57B H 0.3073 0.6042 0.1704 0.064 Uiso 1 1 calc R . .
H57C H 0.2405 0.5018 0.1377 0.064 Uiso 1 1 calc R . .
Cu1 Cu 0.09668(7) -0.12513(7) 0.50235(5) 0.0460(3) Uani 1 1 d . . .
Cl1 Cl 0.19664(16) -0.15618(16) 0.60819(13) 0.0694(7) Uani 1 1 d . . .
Cl2 Cl -0.05800(15) -0.22272(14) 0.53253(11) 0.0551(6) Uani 1 1 d . . .
O4 O 0.1403(7) -0.2138(5) 0.4028(4) 0.081(2) Uani 1 1 d . . .
H04 H 0.185(6) -0.232(6) 0.412(5) 0.06(3) Uiso 1 1 d . . .
C58 C 0.0851(8) -0.2508(8) 0.3273(6) 0.126(5) Uani 1 1 d . . .
H58A H 0.0134 -0.2912 0.3335 0.151 Uiso 1 1 calc R . .
H58B H 0.1248 -0.2851 0.3000 0.151 Uiso 1 1 calc R . .
H58C H 0.0784 -0.2021 0.2952 0.151 Uiso 1 1 calc R . .
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'
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'
Cl Cl 0.1484 0.1585 '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'
Cu Cu 0.3201 1.2651 '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
_geom_angle_publ_flag
O1 Fe1 O3 118.4(2) . . ?
O1 Fe1 O2 101.1(2) . . ?
O3 Fe1 O2 99.21(19) . . ?
O1 Fe1 N4 120.1(2) . . ?
O3 Fe1 N4 118.7(2) . . ?
O2 Fe1 N4 86.28(19) . . ?
O1 Fe1 N1 91.28(19) . . ?
O3 Fe1 N1 87.5(2) . . ?
O2 Fe1 N1 160.73(18) . . ?
N4 Fe1 N1 74.7(2) . . ?
C1 O1 Fe1 128.5(4) . . ?
O1 C1 C2 121.5(6) . . ?
O1 C1 C6 117.1(7) . . ?
C2 C1 C6 121.3(7) . . ?
C3 C2 C1 115.5(7) . . ?
C3 C2 C7 122.7(7) . . ?
C1 C2 C7 121.9(7) . . ?
C4 C3 C2 125.8(8) . . ?
C5 C4 C3 116.5(7) . . ?
C5 C4 C11 117.6(7) . . ?
C3 C4 C11 125.8(7) . . ?
C4 C5 C6 121.7(7) . . ?
C5 C6 C1 119.0(7) . . ?
C5 C6 C15 122.0(7) . . ?
C1 C6 C15 119.0(7) . . ?
C2 C7 C10 110.2(6) . . ?
C2 C7 C9 113.0(7) . . ?
C10 C7 C9 107.8(6) . . ?
C2 C7 C8 110.6(6) . . ?
C10 C7 C8 109.0(7) . . ?
C9 C7 C8 106.1(6) . . ?
C13 C11 C12 107.5(7) . . ?
C13 C11 C14 110.7(7) . . ?
C12 C11 C14 111.0(8) . . ?
C13 C11 C4 109.1(7) . . ?
C12 C11 C4 109.9(7) . . ?
C14 C11 C4 108.6(7) . . ?
C6 C15 N1 112.2(5) . . ?
C16 N1 C43 112.9(5) . . ?
C16 N1 C15 114.4(5) . . ?
C43 N1 C15 112.6(5) . . ?
C16 N1 Fe1 107.1(4) . . ?
C43 N1 Fe1 107.0(4) . . ?
C15 N1 Fe1 101.9(4) . . ?
C27 C16 C17 120.9(6) . . ?
C27 C16 N1 115.5(6) . . ?
C17 C16 N1 122.9(6) . . ?
C21 C17 C18 117.0(6) . . ?
C21 C17 C16 118.6(6) . . ?
C18 C17 C16 124.4(6) . . ?
C19 C18 C17 119.2(7) . . ?
C18 C19 C20 120.9(7) . . ?
N2 C20 C19 120.7(7) . . ?
C20 N2 C21 118.7(6) . . ?
C20 N2 Cu1 127.5(5) . . ?
C21 N2 Cu1 113.6(4) . . ?
N2 C21 C17 123.2(6) . . ?
N2 C21 C22 115.3(6) . . ?
C17 C21 C22 121.5(6) . . ?
N3 C22 C21 117.7(6) . . ?
N3 C22 C26 123.4(6) . . ?
C21 C22 C26 118.8(6) . . ?
C23 N3 C22 118.2(6) . . ?
C23 N3 Cu1 129.2(5) . . ?
C22 N3 Cu1 112.6(4) . . ?
N3 C23 C24 122.9(7) . . ?
C25 C24 C23 119.8(7) . . ?
C24 C25 C26 120.7(7) . . ?
C25 C26 C22 114.8(6) . . ?
C25 C26 C27 126.2(6) . . ?
C22 C26 C27 118.9(6) . . ?
C16 C27 N4 117.4(6) . . ?
C16 C27 C26 120.6(6) . . ?
N4 C27 C26 121.9(5) . . ?
C28 N4 C27 120.1(6) . . ?
C28 N4 Fe1 119.7(4) . . ?
C27 N4 Fe1 117.2(4) . . ?
N4 C28 C29 125.0(6) . . ?
C34 C29 C28 122.3(6) . . ?
C34 C29 C30 120.5(6) . . ?
C28 C29 C30 117.1(6) . . ?
C31 C30 C29 122.0(6) . . ?
C30 C31 C32 116.3(6) . . ?
C30 C31 C35 122.9(6) . . ?
C32 C31 C35 120.8(6) . . ?
C33 C32 C31 124.7(6) . . ?
C32 C33 C34 118.3(6) . . ?
C32 C33 C39 121.7(6) . . ?
C34 C33 C39 120.1(6) . . ?
O2 C34 C29 122.4(6) . . ?
O2 C34 C33 119.7(6) . . ?
C29 C34 C33 117.9(6) . . ?
C34 O2 Fe1 125.8(4) . . ?
C38 C35 C31 110.3(6) . . ?
C38 C35 C36 110.7(6) . . ?
C31 C35 C36 112.3(6) . . ?
C38 C35 C37 110.4(6) . . ?
C31 C35 C37 107.3(6) . . ?
C36 C35 C37 105.7(7) . . ?
C40 C39 C42 110.1(6) . . ?
C40 C39 C33 110.5(6) . . ?
C42 C39 C33 110.6(6) . . ?
C40 C39 C41 107.8(6) . . ?
C42 C39 C41 105.9(6) . . ?
C33 C39 C41 111.9(6) . . ?
C44 C43 N1 112.7(5) . . ?
C45 C44 C49 119.9(6) . . ?
C45 C44 C43 121.4(6) . . ?
C49 C44 C43 118.7(6) . . ?
C46 C45 C44 121.0(6) . . ?
C47 C46 C45 118.6(7) . . ?
C47 C46 C50 118.9(7) . . ?
C45 C46 C50 122.6(7) . . ?
C46 C47 C48 123.3(7) . . ?
C47 C48 C49 118.5(6) . . ?
C47 C48 C54 121.1(6) . . ?
C49 C48 C54 120.3(6) . . ?
O3 C49 C48 123.0(6) . . ?
O3 C49 C44 118.3(6) . . ?
C48 C49 C44 118.7(6) . . ?
C49 O3 Fe1 130.3(4) . . ?
C51 C50 C46 112.4(6) . . ?
C51 C50 C52 107.7(6) . . ?
C46 C50 C52 112.7(6) . . ?
C51 C50 C53 109.1(6) . . ?
C46 C50 C53 107.7(6) . . ?
C52 C50 C53 107.0(6) . . ?
C56 C54 C48 110.4(6) . . ?
C56 C54 C55 106.5(6) . . ?
C48 C54 C55 112.1(6) . . ?
C56 C54 C57 110.2(6) . . ?
C48 C54 C57 109.5(6) . . ?
C55 C54 C57 108.2(6) . . ?
N2 Cu1 N3 80.6(2) . . ?
N2 Cu1 Cl2 165.87(19) . . ?
N3 Cu1 Cl2 92.32(17) . . ?
N2 Cu1 Cl1 92.64(16) . . ?
N3 Cu1 Cl1 170.82(18) . . ?
Cl2 Cu1 Cl1 92.94(8) . . ?
N2 Cu1 O4 91.4(3) . . ?
N3 Cu1 O4 89.2(3) . . ?
Cl2 Cu1 O4 100.7(2) . . ?
Cl1 Cu1 O4 97.2(2) . . ?
C58 O4 Cu1 129.7(7) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.837(4) . ?
Fe1 O3 1.865(4) . ?
Fe1 O2 1.910(4) . ?
Fe1 N4 2.029(5) . ?
Fe1 N1 2.284(5) . ?
O1 C1 1.368(8) . ?
C1 C2 1.392(9) . ?
C1 C6 1.399(9) . ?
C2 C3 1.383(9) . ?
C2 C7 1.510(9) . ?
C3 C4 1.375(10) . ?
C4 C5 1.368(10) . ?
C4 C11 1.576(10) . ?
C5 C6 1.392(9) . ?
C6 C15 1.477(9) . ?
C7 C10 1.531(9) . ?
C7 C9 1.542(9) . ?
C7 C8 1.565(9) . ?
C11 C13 1.519(10) . ?
C11 C12 1.532(10) . ?
C11 C14 1.539(10) . ?
C15 N1 1.522(7) . ?
N1 C16 1.471(7) . ?
N1 C43 1.506(8) . ?
C16 C27 1.344(8) . ?
C16 C17 1.436(8) . ?
C17 C21 1.391(8) . ?
C17 C18 1.419(8) . ?
C18 C19 1.373(9) . ?
C19 C20 1.403(9) . ?
C20 N2 1.339(8) . ?
N2 C21 1.381(8) . ?
N2 Cu1 2.032(6) . ?
C21 C22 1.405(8) . ?
C22 N3 1.368(8) . ?
C22 C26 1.428(8) . ?
N3 C23 1.306(8) . ?
N3 Cu1 2.040(5) . ?
C23 C24 1.399(9) . ?
C24 C25 1.351(9) . ?
C25 C26 1.418(8) . ?
C26 C27 1.431(8) . ?
C27 N4 1.403(8) . ?
N4 C28 1.326(8) . ?
C28 C29 1.419(8) . ?
C29 C34 1.397(8) . ?
C29 C30 1.426(9) . ?
C30 C31 1.372(8) . ?
C31 C32 1.406(9) . ?
C31 C35 1.524(9) . ?
C32 C33 1.378(9) . ?
C33 C34 1.440(8) . ?
C33 C39 1.549(9) . ?
C34 O2 1.312(7) . ?
C35 C38 1.515(9) . ?
C35 C36 1.530(9) . ?
C35 C37 1.562(9) . ?
C39 C40 1.535(9) . ?
C39 C42 1.547(9) . ?
C39 C41 1.554(9) . ?
C43 C44 1.453(8) . ?
C44 C45 1.406(8) . ?
C44 C49 1.426(8) . ?
C45 C46 1.386(9) . ?
C46 C47 1.375(9) . ?
C46 C50 1.527(9) . ?
C47 C48 1.399(8) . ?
C48 C49 1.414(9) . ?
C48 C54 1.533(9) . ?
C49 O3 1.326(7) . ?
C50 C51 1.514(9) . ?
C50 C52 1.541(9) . ?
C50 C53 1.564(10) . ?
C54 C56 1.526(9) . ?
C54 C55 1.536(9) . ?
C54 C57 1.540(9) . ?
Cu1 Cl2 2.236(2) . ?
Cu1 Cl1 2.254(2) . ?
Cu1 O4 2.307(7) . ?
O4 C58 1.378(11) . ?
