#------------------------------------------------------------------------------
#$Date: 2018-06-07 07:24:32 +0300 (Thu, 07 Jun 2018) $
#$Revision: 208159 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/94/2209430.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2209430
loop_
_publ_author_name
'Boyd, Peter D. W.'
'Hosseini, Ali'
_publ_section_title
;
 [4-(Ferrocene-1-carboxamido)pyridine](tetraphenylporphyrinato)zinc(II)
 toluene sesquisolvate
;
_journal_coeditor_code           BV2018
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1542
_journal_page_last               m1544
_journal_paper_doi               10.1107/S1600536806021490
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Fe Zn (C5 H5 ) (C44 H28 N4) (C10 H9 N2 O)], 1.5C7 H8'
_chemical_formula_moiety         'C60 H42 Fe N6 O Zn, 1.5C7 H8'
_chemical_formula_sum            'C70.5 H54 Fe N6 O Zn'
_chemical_formula_weight         1121.98
_chemical_name_systematic
;[4-(Ferrocene-1-carboxamido)pyridine](tetraphenylporphyrinato)zinc(II)
 toluene
1.5-solvate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        '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                82.0200(10)
_cell_angle_beta                 89.8650(10)
_cell_angle_gamma                73.0300(10)
_cell_formula_units_Z            2
_cell_length_a                   11.03370(10)
_cell_length_b                   11.26710(10)
_cell_length_c                   22.84060(10)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    87(2)
_cell_measurement_theta_max      26.6
_cell_measurement_theta_min      0.9
_cell_volume                     2687.37(4)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics
'MERCURY (Version 1.4.1; Bruno et al.,  2002)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al.,  1993)'
_diffrn_ambient_temperature      87(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       ω
_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  0.0701
_diffrn_reflns_av_sigmaI/netI    0.0900
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            26262
_diffrn_reflns_theta_full        26.60
_diffrn_reflns_theta_max         26.60
_diffrn_reflns_theta_min         0.90
_diffrn_standards_decay_%        2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.770
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_correction_T_min  0.823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lozenge
_exptl_crystal_F_000             1165
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.959
_refine_diff_density_min         -0.887
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     724
_refine_ls_number_reflns         11093
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0602
_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)+(0.0708P)²+1.5528P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1357
_refine_ls_wR_factor_ref         0.1520
_reflns_number_gt                8122
_reflns_number_total             11093
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bv2018.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-05-07

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (5
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (4 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Y' changed to 'y'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (5
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (4 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2687.45(4)
_cod_original_formula_sum        'C70.5 H54 Fe1 N6 O1 Zn1'
_cod_database_code               2209430
_cod_database_fobs_code          2209430
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Zn Zn1 0.23471(4) 0.36729(4) 0.283648(16) 0.01503(11) Uani d . 1
Fe Fe1 0.32687(6) 0.89344(5) -0.08047(2) 0.02838(15) Uani d . 1
O O1 0.5193(3) 0.6678(3) 0.04540(11) 0.0305(6) Uani d . 1
N N1 0.3656(3) 0.3975(3) 0.33973(12) 0.0162(6) Uani d . 1
N N2 0.3480(3) 0.1852(3) 0.28651(12) 0.0153(6) Uani d . 1
N N3 0.0855(3) 0.3110(3) 0.25381(12) 0.0157(6) Uani d . 1
N N4 0.1030(3) 0.5217(3) 0.30837(12) 0.0170(6) Uani d . 1
N N5 0.2831(3) 0.4346(3) 0.19768(12) 0.0174(6) Uani d . 1
N N6 0.3588(3) 0.5876(3) 0.02896(13) 0.0208(7) Uani d . 1
C C1 -0.0235(3) 0.5652(3) 0.29132(14) 0.0179(7) Uani d . 1
C C2 -0.0803(3) 0.6817(3) 0.31212(15) 0.0203(7) Uani d . 1
H H2 -0.1645 0.7302 0.3061 0.024 Uiso calc R 1
C C3 0.0114(3) 0.7082(3) 0.34218(15) 0.0210(7) Uani d . 1
H H3 0.0025 0.7784 0.3609 0.025 Uiso calc R 1
C C4 0.1255(3) 0.6073(3) 0.33974(15) 0.0178(7) Uani d . 1
C C5 0.2403(3) 0.5980(3) 0.36844(14) 0.0170(7) Uani d . 1
C C6 0.3492(3) 0.4956(3) 0.37032(14) 0.0155(7) Uani d . 1
C C7 0.4612(3) 0.4797(3) 0.40650(14) 0.0182(7) Uani d . 1
H H7 0.4734 0.5338 0.4316 0.022 Uiso calc R 1
C C8 0.5447(3) 0.3710(3) 0.39671(14) 0.0184(7) Uani d . 1
H H8 0.6260 0.3360 0.4138 0.022 Uiso calc R 1
C C9 0.4847(3) 0.3190(3) 0.35498(14) 0.0170(7) Uani d . 1
C C10 0.5367(3) 0.2017(3) 0.33733(14) 0.0166(7) Uani d . 1
C C11 0.4720(3) 0.1399(3) 0.30598(14) 0.0166(7) Uani d . 1
C C12 0.5257(3) 0.0173(3) 0.28966(14) 0.0175(7) Uani d . 1
H H12 0.6089 -0.0333 0.2973 0.021 Uiso calc R 1
C C13 0.4334(3) -0.0106(3) 0.26121(14) 0.0182(7) Uani d . 1
H H13 0.4403 -0.0848 0.2462 0.022 Uiso calc R 1
C C14 0.3220(3) 0.0952(3) 0.25833(14) 0.0170(7) Uani d . 1
C C15 0.2052(3) 0.1027(3) 0.23164(14) 0.0168(7) Uani d . 1
C C16 0.0967(3) 0.2050(3) 0.22967(14) 0.0170(7) Uani d . 1
C C17 -0.0229(3) 0.2147(3) 0.20061(14) 0.0182(7) Uani d . 1
H H17 -0.0404 0.1554 0.1802 0.022 Uiso calc R 1
C C18 -0.1040(3) 0.3255(3) 0.20865(14) 0.0184(7) Uani d . 1
H H18 -0.1883 0.3569 0.1952 0.022 Uiso calc R 1
C C19 -0.0360(3) 0.3865(3) 0.24199(14) 0.0161(7) Uani d . 1
C C20 -0.0878(3) 0.5035(3) 0.25982(14) 0.0170(7) Uani d . 1
C C21 -0.2253(3) 0.5657(3) 0.24667(14) 0.0162(7) Uani d . 1
C C22 -0.2700(3) 0.6356(3) 0.19220(15) 0.0220(8) Uani d . 1
H H22 -0.2132 0.6431 0.1628 0.026 Uiso calc R 1
C C23 -0.3972(4) 0.6938(4) 0.18101(17) 0.0261(8) Uani d . 1
H H23 -0.4261 0.7402 0.1442 0.031 Uiso calc R 1
C C24 -0.4823(3) 0.6837(3) 0.22448(16) 0.0229(8) Uani d . 1
H H24 -0.5685 0.7231 0.2170 0.027 Uiso calc R 1
C C25 -0.4392(3) 0.6153(3) 0.27880(16) 0.0217(8) Uani d . 1
H H25 -0.4961 0.6090 0.3083 0.026 Uiso calc R 1
C C26 -0.3116(3) 0.5561(3) 0.28960(15) 0.0201(7) Uani d . 1
H H26 -0.2831 0.5088 0.3263 0.024 Uiso calc R 1
C C27 0.2464(3) 0.7032(3) 0.39981(14) 0.0169(7) Uani d . 1
C C28 0.2873(3) 0.8007(3) 0.37103(15) 0.0198(7) Uani d . 1
H H28 0.3121 0.7989 0.3321 0.024 Uiso calc R 1
C C29 0.2918(3) 0.8994(3) 0.39896(16) 0.0225(8) Uani d . 1
H H29 0.3204 0.9632 0.3791 0.027 Uiso calc R 1
C C30 0.2541(3) 0.9045(3) 0.45616(15) 0.0201(7) Uani d . 1
H H30 0.2570 0.9717 0.4750 0.024 Uiso calc R 1
C C31 0.2120(3) 0.8094(3) 0.48549(15) 0.0212(8) Uani d . 1
H H31 0.1861 0.8125 0.5242 0.025 Uiso calc R 1
C C32 0.2083(3) 0.7098(3) 0.45750(15) 0.0213(7) Uani d . 1
H H32 0.1798 0.6460 0.4775 0.026 Uiso calc R 1
C C33 0.6727(3) 0.1371(3) 0.35474(14) 0.0171(7) Uani d . 1
C C34 0.7651(3) 0.1898(3) 0.33243(15) 0.0188(7) Uani d . 1
H H34 0.7416 0.2645 0.3063 0.023 Uiso calc R 1
C C35 0.8910(3) 0.1333(3) 0.34824(15) 0.0203(7) Uani d . 1
H H35 0.9522 0.1692 0.3326 0.024 Uiso calc R 1
C C36 0.9267(3) 0.0231(4) 0.38743(15) 0.0227(8) Uani d . 1
H H36 1.0116 -0.0147 0.3988 0.027 Uiso calc R 1
C C37 0.8354(3) -0.0307(3) 0.40969(15) 0.0215(8) Uani d . 1
H H37 0.8591 -0.1056 0.4357 0.026 Uiso calc R 1
C C38 0.7094(3) 0.0263(3) 0.39348(14) 0.0186(7) Uani d . 1
H H38 0.6485 -0.0102 0.4088 0.022 Uiso calc R 1
C C39 0.1947(3) -0.0058(3) 0.20437(14) 0.0183(7) Uani d . 1
C C40 0.2591(3) -0.0389(3) 0.15392(15) 0.0206(7) Uani d . 1
H H40 0.3104 0.0077 0.1368 0.025 Uiso calc R 1
C C41 0.2478(4) -0.1394(3) 0.12915(16) 0.0244(8) Uani d . 1
H H41 0.2923 -0.1612 0.0957 0.029 Uiso calc R 1
C C42 0.1704(4) -0.2088(3) 0.15367(16) 0.0246(8) Uani d . 1
H H42 0.1619 -0.2761 0.1364 0.030 Uiso calc R 1
C C43 0.1062(3) -0.1777(3) 0.20362(16) 0.0244(8) Uani d . 1
H H43 0.0545 -0.2243 0.2203 0.029 Uiso calc R 1
C C44 0.1184(3) -0.0774(3) 0.22897(15) 0.0210(7) Uani d . 1
H H44 0.0752 -0.0573 0.2629 0.025 Uiso calc R 1
C C45 0.2084(3) 0.4469(3) 0.14972(15) 0.0209(7) Uani d . 1
H H45 0.1350 0.4224 0.1546 0.025 Uiso calc R 1
C C46 0.2339(3) 0.4935(4) 0.09402(15) 0.0229(8) Uani d . 1
H H46 0.1799 0.4981 0.0620 0.028 Uiso calc R 1
C C47 0.3412(3) 0.5339(3) 0.08561(14) 0.0179(7) Uani d . 1
C C48 0.4212(3) 0.5185(3) 0.13444(15) 0.0194(7) Uani d . 1
H H48 0.4958 0.5411 0.1307 0.023 Uiso calc R 1
C C49 0.3888(3) 0.4697(3) 0.18814(15) 0.0191(7) Uani d . 1
H H49 0.4436 0.4600 0.2205 0.023 Uiso calc R 1
C C50 0.4409(3) 0.6565(3) 0.01160(15) 0.0219(8) Uani d . 1
C C51 0.4256(3) 0.7131(3) -0.05071(15) 0.0219(8) Uani d . 1
C C52 0.3320(4) 0.7194(4) -0.09485(15) 0.0242(8) Uani d . 1
H H52 0.2650 0.6850 -0.0897 0.029 Uiso calc R 1
C C53 0.3581(4) 0.7862(4) -0.14744(16) 0.0290(9) Uani d . 1
H H53 0.3119 0.8032 -0.1832 0.035 Uiso calc R 1
C C54 0.4668(4) 0.8233(4) -0.13664(16) 0.0323(9) Uani d . 1
H H54 0.5043 0.8691 -0.1641 0.039 Uiso calc R 1
C C55 0.5088(4) 0.7790(4) -0.07714(16) 0.0273(8) Uani d . 1
H H55 0.5784 0.7907 -0.0585 0.033 Uiso calc R 1
C C56 0.1873(4) 0.9686(4) -0.02585(19) 0.0367(10) Uani d . 1
H H56 0.1493 0.9240 0.0019 0.044 Uiso calc R 1
C C57 0.2957(5) 1.0060(4) -0.01597(19) 0.0400(11) Uani d . 1
H H57 0.3418 0.9901 0.0198 0.048 Uiso calc R 1
C C58 0.3225(6) 1.0704(4) -0.0683(2) 0.0524(13) Uani d . 1
H H58 0.3894 1.1048 -0.0736 0.063 Uiso calc R 1
C C59 0.2313(6) 1.0746(4) -0.1117(2) 0.0615(16) Uani d . 1
H H59 0.2271 1.1124 -0.1509 0.074 Uiso calc R 1
C C60 0.1469(5) 1.0115(4) -0.0857(2) 0.0485(13) Uani d . 1
H H60 0.0773 1.0002 -0.1046 0.058 Uiso calc R 1
C C61 0.9339(5) 0.6998(6) 0.5731(2) 0.0587(16) Uani d . 1
H H61A 0.9048 0.7482 0.6045 0.088 Uiso calc R 1
H H61B 0.9948 0.7317 0.5511 0.088 Uiso calc R 1
H H61C 0.9727 0.6137 0.5895 0.088 Uiso calc R 1
C C62 0.8235(5) 0.7089(4) 0.53264(18) 0.0364(10) Uani d . 1
C C63 0.8416(4) 0.6473(4) 0.48405(17) 0.0359(10) Uani d . 1
H H63 0.9222 0.5979 0.4768 0.043 Uiso calc R 1
C C64 0.7399(5) 0.6585(4) 0.44568(19) 0.0430(12) Uani d . 1
H H64 0.7530 0.6165 0.4129 0.052 Uiso calc R 1
C C65 0.6205(5) 0.7308(5) 0.4558(2) 0.0447(12) Uani d . 1
H H65 0.5528 0.7393 0.4298 0.054 Uiso calc R 1
C C66 0.6030(5) 0.7897(4) 0.5043(2) 0.0425(11) Uani d . 1
H H66 0.5219 0.8379 0.5118 0.051 Uiso calc R 1
C C67 0.7007(5) 0.7801(4) 0.5423(2) 0.0436(12) Uani d . 1
H H67 0.6857 0.8217 0.5752 0.052 Uiso calc R 1
C C68 0.9407(4) 0.4697(6) 0.04902(19) 0.0483(14) Uani d . 1
H H68 0.9000 0.4488 0.0829 0.058 Uiso calc R 1
C C69 1.0211(5) 0.3752(6) 0.0232(2) 0.0510(13) Uani d . 1
C C70 1.0443(10) 0.2559(9) 0.0441(4) 0.049(2) Uani d P 0.50
H H70A 1.1031 0.2065 0.0195 0.073 Uiso calc PR 0.50
H H70B 0.9667 0.2336 0.0444 0.073 Uiso calc PR 0.50
H H70C 1.0802 0.2404 0.0837 0.073 Uiso calc PR 0.50
C C71 0.9186(5) 0.5935(6) 0.0267(2) 0.0548(14) Uani d . 1
H H71 0.8635 0.6555 0.0449 0.066 Uiso calc R 1
H H6 0.312(5) 0.592(5) 0.003(2) 0.066 Uiso d . 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3460 0.8440 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2840 1.4300 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 Zn1 N4 . . 159.90(11) ?
N2 Zn1 N1 . . 88.74(11) ?
N4 Zn1 N1 . . 88.13(11) ?
N2 Zn1 N3 . . 88.14(11) ?
N4 Zn1 N3 . . 88.36(11) ?
N1 Zn1 N3 . . 160.91(10) ?
N2 Zn1 N5 . . 96.52(11) y
N4 Zn1 N5 . . 103.50(11) y
N1 Zn1 N5 . . 104.17(10) y
N3 Zn1 N5 . . 94.89(10) y
C52 Fe1 C51 . . 41.26(15) ?
C52 Fe1 C59 . . 138.9(2) ?
C51 Fe1 C59 . . 178.6(2) ?
C52 Fe1 C60 . . 112.17(19) ?
C51 Fe1 C60 . . 140.69(19) ?
C59 Fe1 C60 . . 40.6(2) ?
C52 Fe1 C57 . . 141.74(16) ?
C51 Fe1 C57 . . 113.31(17) ?
C59 Fe1 C57 . . 67.4(2) ?
C60 Fe1 C57 . . 67.8(2) ?
C52 Fe1 C58 . . 178.46(17) ?
C51 Fe1 C58 . . 139.55(19) ?
C59 Fe1 C58 . . 40.3(2) ?
C60 Fe1 C58 . . 67.9(2) ?
C57 Fe1 C58 . . 39.79(18) ?
C52 Fe1 C55 . . 68.86(15) ?
C51 Fe1 C55 . . 41.02(14) ?
C59 Fe1 C55 . . 137.7(2) ?
C60 Fe1 C55 . . 178.22(19) ?
C57 Fe1 C55 . . 112.39(18) ?
C58 Fe1 C55 . . 111.0(2) ?
C52 Fe1 C56 . . 113.47(17) ?
C51 Fe1 C56 . . 113.34(16) ?
C59 Fe1 C56 . . 68.0(2) ?
C60 Fe1 C56 . . 40.56(17) ?
C57 Fe1 C56 . . 40.34(18) ?
C58 Fe1 C56 . . 67.7(2) ?
C55 Fe1 C56 . . 140.67(16) ?
C52 Fe1 C53 . . 40.37(14) ?
C51 Fe1 C53 . . 68.55(15) ?
C59 Fe1 C53 . . 110.71(19) ?
C60 Fe1 C53 . . 111.54(18) ?
C57 Fe1 C53 . . 177.86(16) ?
C58 Fe1 C53 . . 138.09(17) ?
C55 Fe1 C53 . . 68.20(16) ?
C56 Fe1 C53 . . 140.38(17) ?
C52 Fe1 C54 . . 68.06(15) ?
C51 Fe1 C54 . . 68.33(15) ?
C59 Fe1 C54 . . 110.3(2) ?
C60 Fe1 C54 . . 138.40(18) ?
C57 Fe1 C54 . . 138.89(18) ?
C58 Fe1 C54 . . 110.77(19) ?
C55 Fe1 C54 . . 40.33(15) ?
C56 Fe1 C54 . . 178.25(17) ?
C53 Fe1 C54 . . 40.31(16) ?
C6 N1 C9 . . 106.7(3) ?
C6 N1 Zn1 . . 127.1(2) ?
C9 N1 Zn1 . . 126.2(2) ?
C11 N2 C14 . . 106.8(3) ?
C11 N2 Zn1 . . 126.0(2) ?
C14 N2 Zn1 . . 125.9(2) ?
C16 N3 C19 . . 107.3(3) ?
C16 N3 Zn1 . . 125.7(2) ?
C19 N3 Zn1 . . 125.3(2) ?
C4 N4 C1 . . 106.0(3) ?
C4 N4 Zn1 . . 127.1(2) ?
C1 N4 Zn1 . . 126.6(2) ?
C45 N5 C49 . . 115.8(3) ?
C45 N5 Zn1 . . 121.8(2) ?
C49 N5 Zn1 . . 122.4(2) ?
C50 N6 C47 . . 128.2(3) ?
C50 N6 H6 . . 110(4) ?
C47 N6 H6 . . 121(4) ?
N4 C1 C20 . . 125.2(3) ?
N4 C1 C2 . . 110.0(3) ?
C20 C1 C2 . . 124.8(3) ?
C3 C2 C1 . . 107.0(3) ?
C3 C2 H2 . . 126.5 ?
C1 C2 H2 . . 126.5 ?
C2 C3 C4 . . 106.8(3) ?
C2 C3 H3 . . 126.6 ?
C4 C3 H3 . . 126.6 ?
N4 C4 C5 . . 126.0(3) ?
N4 C4 C3 . . 110.2(3) ?
C5 C4 C3 . . 123.8(3) ?
C4 C5 C6 . . 124.4(3) ?
C4 C5 C27 . . 117.8(3) ?
C6 C5 C27 . . 117.8(3) ?
N1 C6 C5 . . 126.1(3) ?
N1 C6 C7 . . 110.2(3) ?
C5 C6 C7 . . 123.7(3) ?
C8 C7 C6 . . 106.4(3) ?
C8 C7 H7 . . 126.8 ?
C6 C7 H7 . . 126.8 ?
C7 C8 C9 . . 107.4(3) ?
C7 C8 H8 . . 126.3 ?
C9 C8 H8 . . 126.3 ?
N1 C9 C10 . . 125.7(3) ?
N1 C9 C8 . . 109.3(3) ?
C10 C9 C8 . . 124.7(3) ?
C11 C10 C9 . . 125.5(3) ?
C11 C10 C33 . . 117.9(3) ?
C9 C10 C33 . . 116.6(3) ?
N2 C11 C10 . . 125.6(3) ?
N2 C11 C12 . . 109.5(3) ?
C10 C11 C12 . . 125.0(3) ?
C13 C12 C11 . . 107.1(3) ?
C13 C12 H12 . . 126.4 ?
C11 C12 H12 . . 126.4 ?
C12 C13 C14 . . 107.4(3) ?
C12 C13 H13 . . 126.3 ?
C14 C13 H13 . . 126.3 ?
N2 C14 C15 . . 126.0(3) ?
N2 C14 C13 . . 109.2(3) ?
C15 C14 C13 . . 124.8(3) ?
C16 C15 C14 . . 124.6(3) ?
C16 C15 C39 . . 117.2(3) ?
C14 C15 C39 . . 118.2(3) ?
N3 C16 C15 . . 126.3(3) ?
N3 C16 C17 . . 109.0(3) ?
C15 C16 C17 . . 124.8(3) ?
C18 C17 C16 . . 107.2(3) ?
C18 C17 H17 . . 126.4 ?
C16 C17 H17 . . 126.4 ?
C17 C18 C19 . . 107.1(3) ?
C17 C18 H18 . . 126.4 ?
C19 C18 H18 . . 126.4 ?
N3 C19 C20 . . 126.0(3) ?
N3 C19 C18 . . 109.3(3) ?
C20 C19 C18 . . 124.7(3) ?
C1 C20 C19 . . 125.8(3) ?
C1 C20 C21 . . 116.7(3) ?
C19 C20 C21 . . 117.4(3) ?
C26 C21 C22 . . 118.5(3) ?
C26 C21 C20 . . 120.0(3) ?
C22 C21 C20 . . 121.6(3) ?
C23 C22 C21 . . 120.8(3) ?
C23 C22 H22 . . 119.6 ?
C21 C22 H22 . . 119.6 ?
C22 C23 C24 . . 120.0(3) ?
C22 C23 H23 . . 120.0 ?
C24 C23 H23 . . 120.0 ?
C25 C24 C23 . . 119.8(3) ?
C25 C24 H24 . . 120.1 ?
C23 C24 H24 . . 120.1 ?
C24 C25 C26 . . 120.0(3) ?
C24 C25 H25 . . 120.0 ?
C26 C25 H25 . . 120.0 ?
C25 C26 C21 . . 120.9(3) ?
C25 C26 H26 . . 119.5 ?
C21 C26 H26 . . 119.5 ?
C32 C27 C28 . . 118.0(3) ?
C32 C27 C5 . . 121.7(3) ?
C28 C27 C5 . . 120.3(3) ?
C29 C28 C27 . . 121.1(3) ?
C29 C28 H28 . . 119.5 ?
C27 C28 H28 . . 119.5 ?
C28 C29 C30 . . 120.3(3) ?
C28 C29 H29 . . 119.8 ?
C30 C29 H29 . . 119.8 ?
C29 C30 C31 . . 119.6(3) ?
C29 C30 H30 . . 120.2 ?
C31 C30 H30 . . 120.2 ?
C32 C31 C30 . . 120.0(3) ?
C32 C31 H31 . . 120.0 ?
C30 C31 H31 . . 120.0 ?
C31 C32 C27 . . 121.0(3) ?
C31 C32 H32 . . 119.5 ?
C27 C32 H32 . . 119.5 ?
C38 C33 C34 . . 118.7(3) ?
C38 C33 C10 . . 121.7(3) ?
C34 C33 C10 . . 119.6(3) ?
C35 C34 C33 . . 121.0(3) ?
C35 C34 H34 . . 119.5 ?
C33 C34 H34 . . 119.5 ?
C34 C35 C36 . . 119.9(3) ?
C34 C35 H35 . . 120.1 ?
C36 C35 H35 . . 120.1 ?
C35 C36 C37 . . 119.6(3) ?
C35 C36 H36 . . 120.2 ?
C37 C36 H36 . . 120.2 ?
C38 C37 C36 . . 120.1(3) ?
C38 C37 H37 . . 119.9 ?
C36 C37 H37 . . 119.9 ?
C37 C38 C33 . . 120.7(3) ?
C37 C38 H38 . . 119.7 ?
C33 C38 H38 . . 119.7 ?
C40 C39 C44 . . 118.2(3) ?
C40 C39 C15 . . 121.6(3) ?
C44 C39 C15 . . 120.2(3) ?
C41 C40 C39 . . 120.8(3) ?
C41 C40 H40 . . 119.6 ?
C39 C40 H40 . . 119.6 ?
C40 C41 C42 . . 120.4(3) ?
C40 C41 H41 . . 119.8 ?
C42 C41 H41 . . 119.8 ?
C43 C42 C41 . . 119.7(3) ?
C43 C42 H42 . . 120.1 ?
C41 C42 H42 . . 120.1 ?
C42 C43 C44 . . 120.0(3) ?
C42 C43 H43 . . 120.0 ?
C44 C43 H43 . . 120.0 ?
C43 C44 C39 . . 120.9(3) ?
C43 C44 H44 . . 119.5 ?
C39 C44 H44 . . 119.5 ?
N5 C45 C46 . . 123.7(3) ?
N5 C45 H45 . . 118.2 ?
C46 C45 H45 . . 118.2 ?
C45 C46 C47 . . 119.5(3) ?
C45 C46 H46 . . 120.2 ?
C47 C46 H46 . . 120.2 ?
C48 C47 N6 . . 125.2(3) ?
C48 C47 C46 . . 117.5(3) ?
N6 C47 C46 . . 117.3(3) ?
C49 C48 C47 . . 118.8(3) ?
C49 C48 H48 . . 120.6 ?
C47 C48 H48 . . 120.6 ?
N5 C49 C48 . . 124.7(3) ?
N5 C49 H49 . . 117.7 ?
C48 C49 H49 . . 117.7 ?
O1 C50 N6 . . 122.0(3) ?
O1 C50 C51 . . 123.3(3) ?
N6 C50 C51 . . 114.7(3) ?
C52 C51 C55 . . 107.3(3) ?
C52 C51 C50 . . 130.7(3) ?
C55 C51 C50 . . 122.0(3) ?
C52 C51 Fe1 . . 69.0(2) ?
C55 C51 Fe1 . . 70.0(2) ?
C50 C51 Fe1 . . 124.6(2) ?
C53 C52 C51 . . 108.4(3) ?
C53 C52 Fe1 . . 70.9(2) ?
C51 C52 Fe1 . . 69.7(2) ?
C53 C52 H52 . . 125.8 ?
C51 C52 H52 . . 125.8 ?
Fe1 C52 H52 . . 125.2 ?
C52 C53 C54 . . 108.1(3) ?
C52 C53 Fe1 . . 68.7(2) ?
C54 C53 Fe1 . . 70.1(2) ?
C52 C53 H53 . . 126.0 ?
C54 C53 H53 . . 126.0 ?
Fe1 C53 H53 . . 126.8 ?
C55 C54 C53 . . 108.5(3) ?
C55 C54 Fe1 . . 69.3(2) ?
C53 C54 Fe1 . . 69.6(2) ?
C55 C54 H54 . . 125.8 ?
C53 C54 H54 . . 125.8 ?
Fe1 C54 H54 . . 126.9 ?
C54 C55 C51 . . 107.8(3) ?
C54 C55 Fe1 . . 70.3(2) ?
C51 C55 Fe1 . . 69.0(2) ?
C54 C55 H55 . . 126.1 ?
C51 C55 H55 . . 126.1 ?
Fe1 C55 H55 . . 126.2 ?
C57 C56 C60 . . 107.4(4) ?
C57 C56 Fe1 . . 69.7(3) ?
C60 C56 Fe1 . . 69.5(3) ?
C57 C56 H56 . . 126.3 ?
C60 C56 H56 . . 126.3 ?
Fe1 C56 H56 . . 126.0 ?
C58 C57 C56 . . 108.8(4) ?
C58 C57 Fe1 . . 70.0(3) ?
C56 C57 Fe1 . . 69.9(2) ?
C58 C57 H57 . . 125.6 ?
C56 C57 H57 . . 125.6 ?
Fe1 C57 H57 . . 126.0 ?
C57 C58 C59 . . 108.3(5) ?
C57 C58 Fe1 . . 70.2(3) ?
C59 C58 Fe1 . . 69.7(3) ?
C57 C58 H58 . . 125.9 ?
C59 C58 H58 . . 125.9 ?
Fe1 C58 H58 . . 125.9 ?
C58 C59 C60 . . 108.0(4) ?
C58 C59 Fe1 . . 70.0(3) ?
C60 C59 Fe1 . . 69.8(3) ?
C58 C59 H59 . . 126.0 ?
C60 C59 H59 . . 126.0 ?
Fe1 C59 H59 . . 125.7 ?
C56 C60 C59 . . 107.5(5) ?
C56 C60 Fe1 . . 69.9(3) ?
C59 C60 Fe1 . . 69.6(3) ?
C56 C60 H60 . . 126.2 ?
C59 C60 H60 . . 126.2 ?
Fe1 C60 H60 . . 125.8 ?
C62 C61 H61A . . 109.5 ?
C62 C61 H61B . . 109.5 ?
H61A C61 H61B . . 109.5 ?
C62 C61 H61C . . 109.5 ?
H61A C61 H61C . . 109.5 ?
H61B C61 H61C . . 109.5 ?
C63 C62 C67 . . 117.8(4) ?
C63 C62 C61 . . 120.3(5) ?
C67 C62 C61 . . 121.9(4) ?
C62 C63 C64 . . 120.3(4) ?
C62 C63 H63 . . 119.9 ?
C64 C63 H63 . . 119.9 ?
C65 C64 C63 . . 120.6(4) ?
C65 C64 H64 . . 119.7 ?
C63 C64 H64 . . 119.7 ?
C66 C65 C64 . . 118.8(4) ?
C66 C65 H65 . . 120.6 ?
C64 C65 H65 . . 120.6 ?
C65 C66 C67 . . 121.5(5) ?
C65 C66 H66 . . 119.2 ?
C67 C66 H66 . . 119.2 ?
C66 C67 C62 . . 121.0(4) ?
C66 C67 H67 . . 119.5 ?
C62 C67 H67 . . 119.5 ?
C71 C68 C69 . . 122.3(5) ?
C71 C68 H68 . . 118.9 ?
C69 C68 H68 . . 118.9 ?
C70 C69 C68 . . 123.3(7) ?
C70 C69 C71 . 2_765 118.0(7) ?
C68 C69 C71 . 2_765 118.7(5) ?
C69 C70 H70A . . 109.5 ?
C69 C70 H70B . . 109.5 ?
H70A C70 H70B . . 109.5 ?
C69 C70 H70C . . 109.5 ?
H70A C70 H70C . . 109.5 ?
H70B C70 H70C . . 109.5 ?
C68 C71 C69 . 2_765 119.0(5) ?
C68 C71 H71 . . 120.5 ?
C69 C71 H71 2_765 . 120.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 N2 . 2.059(3) y
Zn1 N4 . 2.061(3) y
Zn1 N1 . 2.064(3) y
Zn1 N3 . 2.076(3) y
Zn1 N5 . 2.129(3) y
Fe1 C52 . 2.017(4) ?
Fe1 C51 . 2.026(4) ?
Fe1 C59 . 2.033(5) ?
Fe1 C60 . 2.036(5) ?
Fe1 C57 . 2.039(4) ?
Fe1 C58 . 2.037(5) ?
Fe1 C55 . 2.040(4) ?
Fe1 C56 . 2.041(4) ?
Fe1 C53 . 2.046(4) ?
Fe1 C54 . 2.053(4) ?
O1 C50 . 1.206(4) ?
N1 C6 . 1.356(4) ?
N1 C9 . 1.367(4) ?
N2 C11 . 1.364(4) ?
N2 C14 . 1.371(4) ?
N3 C16 . 1.358(4) ?
N3 C19 . 1.366(4) ?
N4 C4 . 1.356(4) ?
N4 C1 . 1.375(4) ?
N5 C45 . 1.340(4) ?
N5 C49 . 1.344(4) ?
N6 C50 . 1.381(4) ?
N6 C47 . 1.389(4) ?
N6 H6 . 0.78(5) ?
C1 C20 . 1.392(5) ?
C1 C2 . 1.425(5) ?
C2 C3 . 1.350(5) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.436(5) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.397(5) ?
C5 C6 . 1.398(5) ?
C5 C27 . 1.485(5) ?
C6 C7 . 1.441(5) ?
C7 C8 . 1.348(5) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.440(5) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.393(5) ?
C10 C11 . 1.393(5) ?
C10 C33 . 1.492(5) ?
C11 C12 . 1.436(5) ?
C12 C13 . 1.344(5) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.435(5) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.402(5) ?
C15 C16 . 1.393(5) ?
C15 C39 . 1.480(5) ?
C16 C17 . 1.447(5) ?
C17 C18 . 1.343(5) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.436(5) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.392(5) ?
C20 C21 . 1.485(5) ?
C21 C26 . 1.381(5) ?
C21 C22 . 1.384(5) ?
C22 C23 . 1.372(5) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.381(5) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.372(5) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.377(5) ?
C25 H25 . 0.9300 ?
C26 H26 . 0.9300 ?
C27 C32 . 1.388(5) ?
C27 C28 . 1.389(5) ?
C28 C29 . 1.369(5) ?
C28 H28 . 0.9300 ?
C29 C30 . 1.374(5) ?
C29 H29 . 0.9300 ?
C30 C31 . 1.379(5) ?
C30 H30 . 0.9300 ?
C31 C32 . 1.377(5) ?
C31 H31 . 0.9300 ?
C32 H32 . 0.9300 ?
C33 C38 . 1.381(5) ?
C33 C34 . 1.385(5) ?
C34 C35 . 1.374(5) ?
C34 H34 . 0.9300 ?
C35 C36 . 1.381(5) ?
C35 H35 . 0.9300 ?
C36 C37 . 1.381(5) ?
C36 H36 . 0.9300 ?
C37 C38 . 1.378(5) ?
C37 H37 . 0.9300 ?
C38 H38 . 0.9300 ?
C39 C40 . 1.390(5) ?
C39 C44 . 1.394(5) ?
C40 C41 . 1.371(5) ?
C40 H40 . 0.9300 ?
C41 C42 . 1.385(5) ?
C41 H41 . 0.9300 ?
C42 C43 . 1.374(5) ?
C42 H42 . 0.9300 ?
C43 C44 . 1.379(5) ?
C43 H43 . 0.9300 ?
C44 H44 . 0.9300 ?
C45 C46 . 1.369(5) ?
C45 H45 . 0.9300 ?
C46 C47 . 1.391(5) ?
C46 H46 . 0.9300 ?
C47 C48 . 1.384(5) ?
C48 C49 . 1.364(5) ?
C48 H48 . 0.9300 ?
C49 H49 . 0.9300 ?
C50 C51 . 1.465(5) ?
C51 C52 . 1.424(5) ?
C51 C55 . 1.425(5) ?
C52 C53 . 1.402(5) ?
C52 H52 . 0.9300 ?
C53 C54 . 1.412(6) ?
C53 H53 . 0.9300 ?
C54 C55 . 1.411(5) ?
C54 H54 . 0.9300 ?
C55 H55 . 0.9300 ?
C56 C57 . 1.407(6) ?
C56 C60 . 1.413(6) ?
C56 H56 . 0.9300 ?
C57 C58 . 1.387(6) ?
C57 H57 . 0.9300 ?
C58 C59 . 1.401(8) ?
C58 H58 . 0.9300 ?
C59 C60 . 1.412(8) ?
C59 H59 . 0.9300 ?
C60 H60 . 0.9300 ?
C61 C62 . 1.501(6) ?
C61 H61A . 0.9600 ?
C61 H61B . 0.9600 ?
C61 H61C . 0.9600 ?
C62 C63 . 1.373(6) ?
C62 C67 . 1.393(7) ?
C63 C64 . 1.391(6) ?
C63 H63 . 0.9300 ?
C64 C65 . 1.369(7) ?
C64 H64 . 0.9300 ?
C65 C66 . 1.355(7) ?
C65 H65 . 0.9300 ?
C66 C67 . 1.355(7) ?
C66 H66 . 0.9300 ?
C67 H67 . 0.9300 ?
C68 C71 . 1.367(8) ?
C68 C69 . 1.374(8) ?
C68 H68 . 0.9300 ?
C69 C70 . 1.312(11) ?
C69 C71 2_765 1.375(7) ?
C70 H70A . 0.9600 ?
C70 H70B . 0.9600 ?
C70 H70C . 0.9600 ?
C71 C69 2_765 1.375(7) ?
C71 H71 . 0.9300 ?
