#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:31:49 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179635 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/99/4509919.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_4509919
loop_
_publ_author_name
'Wu, Xiang Xia'
'Wang, You You'
'Yang, Pan'
'Xu, Yao Yao'
'Huo, Jian Zhong'
'Ding, Bin'
'Wang, Ying'
'Wang, XiuGuang'
_publ_section_title
;
 Syntheses, Structural Variation, and Characterization of a Series of
 Crystalline Coordination Compounds with 4-Benzene-1,2,4-triazole:
 Polymorph, Incomplete Spin Transition, and Single Crystal-to-Single
 Crystal Transformation
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              477
_journal_paper_doi               10.1021/cg401141a
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C34 H28 Fe N14 S2'
_chemical_formula_weight         752.67
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 102.1560(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.2395(10)
_cell_length_b                   15.7632(10)
_cell_length_c                   13.9861(9)
_cell_measurement_reflns_used    3037
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.36
_cell_measurement_theta_min      2.57
_cell_volume                     3500.0(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17784
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    0.599
_exptl_absorpt_correction_T_max  0.9209
_exptl_absorpt_correction_T_min  0.8999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.187
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         6165
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0408
_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)+(0.0527P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.1090
_reflns_number_gt                3890
_reflns_number_total             6165
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg401141a_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4509919
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Fe1 Fe 0.5000 0.5000 0.5000 0.04469(16) Uani 1 2 d S
Fe2 Fe 0.0000 0.5000 0.5000 0.04548(16) Uani 1 2 d S
S1 S 0.44600(5) 0.49164(5) 0.82627(6) 0.0690(2) Uani 1 1 d .
S2 S 0.06304(5) 0.52242(5) 0.17868(6) 0.0633(2) Uani 1 1 d .
N1 N 0.28822(12) 0.34498(13) 0.34513(14) 0.0441(5) Uani 1 1 d .
N2 N 0.31813(16) 0.48090(14) 0.35046(17) 0.0621(7) Uani 1 1 d .
N3 N 0.38601(13) 0.43696(14) 0.40654(16) 0.0521(6) Uani 1 1 d .
N4 N 0.33875(14) 0.72382(13) 0.43707(15) 0.0474(6) Uani 1 1 d .
N5 N 0.47546(15) 0.70485(15) 0.46071(18) 0.0646(7) Uani 1 1 d .
N6 N 0.43773(14) 0.62752(13) 0.47266(16) 0.0522(6) Uani 1 1 d .
N7 N 0.12214(13) 0.42568(14) 0.53915(16) 0.0501(6) Uani 1 1 d .
N8 N 0.20251(14) 0.45858(14) 0.54913(18) 0.0604(7) Uani 1 1 d .
N9 N 0.21265(13) 0.32056(13) 0.56568(15) 0.0443(5) Uani 1 1 d .
N10 N 0.06524(14) 0.61903(13) 0.57482(16) 0.0545(6) Uani 1 1 d .
N11 N 0.03193(15) 0.69720(16) 0.5897(2) 0.0740(8) Uani 1 1 d .
N12 N 0.16928(13) 0.70487(12) 0.63514(15) 0.0464(5) Uani 1 1 d .
N13 N 0.45117(15) 0.48567(14) 0.6284(2) 0.0571(6) Uani 1 1 d .
N14 N 0.03357(14) 0.53140(15) 0.36805(18) 0.0556(6) Uani 1 1 d .
C1 C 0.26180(18) 0.42400(17) 0.3158(2) 0.0564(8) Uani 1 1 d .
H1 H 0.2097 0.4361 0.2758 0.068 Uiso 1 1 calc R
C2 C 0.36601(16) 0.35680(16) 0.40050(19) 0.0481(7) Uani 1 1 d .
H2 H 0.4009 0.3134 0.4305 0.058 Uiso 1 1 calc R
C3 C 0.24239(15) 0.26708(15) 0.32596(17) 0.0415(6) Uani 1 1 d .
C4 C 0.28500(16) 0.19176(16) 0.32355(18) 0.0482(7) Uani 1 1 d .
H4 H 0.3435 0.1914 0.3335 0.058 Uiso 1 1 calc R
C5 C 0.24025(18) 0.11681(17) 0.30623(19) 0.0543(7) Uani 1 1 d .
H5 H 0.2687 0.0657 0.3051 0.065 Uiso 1 1 calc R
C6 C 0.15379(18) 0.11758(18) 0.2907(2) 0.0592(8) Uani 1 1 d .
H6 H 0.1236 0.0672 0.2779 0.071 Uiso 1 1 calc R
C7 C 0.11237(17) 0.19243(18) 0.2942(2) 0.0597(8) Uani 1 1 d .
H7 H 0.0539 0.1925 0.2843 0.072 Uiso 1 1 calc R
C8 C 0.15551(16) 0.26787(17) 0.31200(19) 0.0517(7) Uani 1 1 d .
H8 H 0.1267 0.3185 0.3146 0.062 Uiso 1 1 calc R
C9 C 0.41502(18) 0.75947(18) 0.4403(2) 0.0623(8) Uani 1 1 d .
H9 H 0.4230 0.8167 0.4290 0.075 Uiso 1 1 calc R
C10 C 0.35719(18) 0.64161(16) 0.45789(19) 0.0519(7) Uani 1 1 d .
H10 H 0.3172 0.6001 0.4613 0.062 Uiso 1 1 calc R
C11 C 0.25687(17) 0.76216(16) 0.41544(18) 0.0475(7) Uani 1 1 d .
C12 C 0.18602(18) 0.71202(17) 0.3946(2) 0.0556(7) Uani 1 1 d .
H12 H 0.1912 0.6533 0.3935 0.067 Uiso 1 1 calc R
C13 C 0.10736(19) 0.7488(2) 0.3752(2) 0.0700(9) Uani 1 1 d .
H13 H 0.0596 0.7147 0.3628 0.084 Uiso 1 1 calc R
C14 C 0.0990(2) 0.8353(2) 0.3742(3) 0.0816(10) Uani 1 1 d .
H14 H 0.0458 0.8599 0.3607 0.098 Uiso 1 1 calc R
C15 C 0.1693(2) 0.8848(2) 0.3932(3) 0.0840(11) Uani 1 1 d .
H15 H 0.1636 0.9435 0.3917 0.101 Uiso 1 1 calc R
C16 C 0.2492(2) 0.84929(17) 0.4146(2) 0.0700(9) Uani 1 1 d .
H16 H 0.2968 0.8837 0.4282 0.084 Uiso 1 1 calc R
C17 C 0.13072(17) 0.34391(18) 0.54915(19) 0.0524(7) Uani 1 1 d .
H17 H 0.0861 0.3062 0.5454 0.063 Uiso 1 1 calc R
C18 C 0.25339(17) 0.39503(18) 0.5651(2) 0.0575(8) Uani 1 1 d .
H18 H 0.3116 0.3999 0.5751 0.069 Uiso 1 1 calc R
C19 C 0.24774(17) 0.23692(17) 0.57543(19) 0.0483(7) Uani 1 1 d .
C20 C 0.3339(2) 0.2273(2) 0.6032(2) 0.0681(9) Uani 1 1 d .
H20 H 0.3688 0.2744 0.6183 0.082 Uiso 1 1 calc R
C21 C 0.3672(2) 0.1466(2) 0.6081(3) 0.0875(11) Uani 1 1 d .
H21 H 0.4253 0.1395 0.6262 0.105 Uiso 1 1 calc R
C22 C 0.3171(3) 0.0774(2) 0.5871(3) 0.0955(13) Uani 1 1 d .
H22 H 0.3408 0.0235 0.5904 0.115 Uiso 1 1 calc R
C23 C 0.2311(3) 0.0871(2) 0.5610(3) 0.0861(11) Uani 1 1 d .
H23 H 0.1965 0.0397 0.5476 0.103 Uiso 1 1 calc R
C24 C 0.1960(2) 0.16782(18) 0.5545(2) 0.0653(8) Uani 1 1 d .
H24 H 0.1380 0.1748 0.5362 0.078 Uiso 1 1 calc R
C25 C 0.14624(18) 0.62576(16) 0.6025(2) 0.0578(8) Uani 1 1 d .
H25 H 0.1839 0.5817 0.6002 0.069 Uiso 1 1 calc R
C26 C 0.09504(19) 0.74575(19) 0.6251(2) 0.0697(9) Uani 1 1 d .
H26 H 0.0899 0.8023 0.6418 0.084 Uiso 1 1 calc R
C27 C 0.25381(16) 0.73650(15) 0.66366(17) 0.0437(6) Uani 1 1 d .
C28 C 0.26798(18) 0.82232(16) 0.6783(2) 0.0545(7) Uani 1 1 d .
H28 H 0.2230 0.8599 0.6725 0.065 Uiso 1 1 calc R
C29 C 0.3504(2) 0.85176(18) 0.7017(2) 0.0622(8) Uani 1 1 d .
H29 H 0.3605 0.9094 0.7128 0.075 Uiso 1 1 calc R
C30 C 0.4171(2) 0.79687(19) 0.7088(2) 0.0650(8) Uani 1 1 d .
H30 H 0.4720 0.8173 0.7221 0.078 Uiso 1 1 calc R
C31 C 0.40190(18) 0.71159(18) 0.6960(2) 0.0638(8) Uani 1 1 d .
H31 H 0.4469 0.6741 0.7018 0.077 Uiso 1 1 calc R
C32 C 0.32044(17) 0.68070(17) 0.6747(2) 0.0546(7) Uani 1 1 d .
H32 H 0.3107 0.6227 0.6678 0.065 Uiso 1 1 calc R
C33 C 0.44914(16) 0.48811(16) 0.7110(2) 0.0495(7) Uani 1 1 d .
C34 C 0.04618(15) 0.52748(15) 0.2898(2) 0.0449(7) 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 0.0033 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'
S S 0.1246 0.1234 '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'
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
N13 Fe1 N13 180.0 3_666 .
N13 Fe1 N6 90.24(8) 3_666 3_666
N13 Fe1 N6 89.76(8) . 3_666
N13 Fe1 N6 89.76(8) 3_666 .
N13 Fe1 N6 90.24(8) . .
N6 Fe1 N6 180.000(1) 3_666 .
N13 Fe1 N3 87.93(9) 3_666 .
N13 Fe1 N3 92.07(9) . .
N6 Fe1 N3 89.40(8) 3_666 .
N6 Fe1 N3 90.60(8) . .
N13 Fe1 N3 92.07(9) 3_666 3_666
N13 Fe1 N3 87.93(9) . 3_666
N6 Fe1 N3 90.60(8) 3_666 3_666
N6 Fe1 N3 89.40(8) . 3_666
N3 Fe1 N3 180.0 . 3_666
N14 Fe2 N14 180.00(11) . 3_566
N14 Fe2 N7 92.40(8) . 3_566
N14 Fe2 N7 87.60(8) 3_566 3_566
N14 Fe2 N7 87.60(8) . .
N14 Fe2 N7 92.40(8) 3_566 .
N7 Fe2 N7 180.0 3_566 .
N14 Fe2 N10 91.59(9) . .
N14 Fe2 N10 88.41(9) 3_566 .
N7 Fe2 N10 89.09(8) 3_566 .
N7 Fe2 N10 90.91(8) . .
N14 Fe2 N10 88.41(9) . 3_566
N14 Fe2 N10 91.59(9) 3_566 3_566
N7 Fe2 N10 90.91(8) 3_566 3_566
N7 Fe2 N10 89.09(8) . 3_566
N10 Fe2 N10 180.0 . 3_566
C2 N1 C1 104.2(2) . .
C2 N1 C3 127.8(2) . .
C1 N1 C3 127.9(2) . .
C1 N2 N3 106.1(2) . .
C2 N3 N2 106.8(2) . .
C2 N3 Fe1 128.81(18) . .
N2 N3 Fe1 124.13(16) . .
C10 N4 C9 103.4(2) . .
C10 N4 C11 127.2(2) . .
C9 N4 C11 129.4(2) . .
C9 N5 N6 106.1(2) . .
C10 N6 N5 106.6(2) . .
C10 N6 Fe1 125.58(18) . .
N5 N6 Fe1 127.67(17) . .
C17 N7 N8 106.4(2) . .
C17 N7 Fe2 127.29(19) . .
N8 N7 Fe2 126.06(16) . .
C18 N8 N7 106.4(2) . .
C18 N9 C17 103.2(2) . .
C18 N9 C19 128.1(2) . .
C17 N9 C19 128.6(2) . .
C25 N10 N11 106.7(2) . .
C25 N10 Fe2 123.05(19) . .
N11 N10 Fe2 129.87(17) . .
C26 N11 N10 106.4(2) . .
C26 N12 C25 103.2(2) . .
C26 N12 C27 130.1(2) . .
C25 N12 C27 126.4(2) . .
C33 N13 Fe1 158.5(2) . .
C34 N14 Fe2 162.5(2) . .
N2 C1 N1 111.7(2) . .
N2 C1 H1 124.2 . .
N1 C1 H1 124.2 . .
N3 C2 N1 111.2(2) . .
N3 C2 H2 124.4 . .
N1 C2 H2 124.4 . .
C4 C3 C8 120.5(2) . .
C4 C3 N1 120.0(2) . .
C8 C3 N1 119.6(2) . .
C3 C4 C5 119.5(2) . .
C3 C4 H4 120.2 . .
C5 C4 H4 120.2 . .
C6 C5 C4 120.1(3) . .
C6 C5 H5 119.9 . .
C4 C5 H5 119.9 . .
C7 C6 C5 119.8(3) . .
C7 C6 H6 120.1 . .
C5 C6 H6 120.1 . .
C6 C7 C8 121.2(3) . .
C6 C7 H7 119.4 . .
C8 C7 H7 119.4 . .
C7 C8 C3 118.9(3) . .
C7 C8 H8 120.6 . .
C3 C8 H8 120.6 . .
N5 C9 N4 112.2(2) . .
N5 C9 H9 123.9 . .
N4 C9 H9 123.9 . .
N6 C10 N4 111.7(3) . .
N6 C10 H10 124.2 . .
N4 C10 H10 124.2 . .
C12 C11 C16 120.0(3) . .
C12 C11 N4 120.0(2) . .
C16 C11 N4 120.0(3) . .
C11 C12 C13 120.0(3) . .
C11 C12 H12 120.0 . .
C13 C12 H12 120.0 . .
C14 C13 C12 120.5(3) . .
C14 C13 H13 119.8 . .
C12 C13 H13 119.8 . .
C15 C14 C13 119.4(3) . .
C15 C14 H14 120.3 . .
C13 C14 H14 120.3 . .
C14 C15 C16 121.2(3) . .
C14 C15 H15 119.4 . .
C16 C15 H15 119.4 . .
C11 C16 C15 118.9(3) . .
C11 C16 H16 120.6 . .
C15 C16 H16 120.6 . .
N7 C17 N9 111.5(2) . .
N7 C17 H17 124.2 . .
N9 C17 H17 124.2 . .
N8 C18 N9 112.4(2) . .
N8 C18 H18 123.8 . .
N9 C18 H18 123.8 . .
C24 C19 C20 120.9(3) . .
C24 C19 N9 119.9(2) . .
C20 C19 N9 119.2(3) . .
C19 C20 C21 118.7(3) . .
C19 C20 H20 120.7 . .
C21 C20 H20 120.7 . .
C22 C21 C20 121.3(4) . .
C22 C21 H21 119.3 . .
C20 C21 H21 119.3 . .
C21 C22 C23 119.9(4) . .
C21 C22 H22 120.1 . .
C23 C22 H22 120.1 . .
C22 C23 C24 119.9(4) . .
C22 C23 H23 120.1 . .
C24 C23 H23 120.1 . .
C19 C24 C23 119.3(3) . .
C19 C24 H24 120.3 . .
C23 C24 H24 120.3 . .
N10 C25 N12 111.6(2) . .
N10 C25 H25 124.2 . .
N12 C25 H25 124.2 . .
N11 C26 N12 112.1(2) . .
N11 C26 H26 123.9 . .
N12 C26 H26 123.9 . .
C32 C27 C28 120.4(3) . .
C32 C27 N12 119.5(2) . .
C28 C27 N12 120.1(2) . .
C27 C28 C29 119.0(3) . .
C27 C28 H28 120.5 . .
C29 C28 H28 120.5 . .
C30 C29 C28 120.8(3) . .
C30 C29 H29 119.6 . .
C28 C29 H29 119.6 . .
C31 C30 C29 119.4(3) . .
C31 C30 H30 120.3 . .
C29 C30 H30 120.3 . .
C30 C31 C32 120.7(3) . .
C30 C31 H31 119.6 . .
C32 C31 H31 119.6 . .
C27 C32 C31 119.5(2) . .
C27 C32 H32 120.2 . .
C31 C32 H32 120.2 . .
N13 C33 S1 179.8(3) . .
N14 C34 S2 179.4(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N13 2.123(3) 3_666
Fe1 N13 2.123(3) .
Fe1 N6 2.246(2) 3_666
Fe1 N6 2.246(2) .
Fe1 N3 2.259(2) .
Fe1 N3 2.259(2) 3_666
Fe2 N14 2.091(3) .
Fe2 N14 2.091(3) 3_566
Fe2 N7 2.269(2) 3_566
Fe2 N7 2.269(2) .
Fe2 N10 2.296(2) .
Fe2 N10 2.296(2) 3_566
S1 C33 1.625(3) .
S2 C34 1.635(3) .
N1 C2 1.348(3) .
N1 C1 1.353(3) .
N1 C3 1.432(3) .
N2 C1 1.300(3) .
N2 N3 1.395(3) .
N3 C2 1.303(3) .
N4 C10 1.348(3) .
N4 C9 1.352(3) .
N4 C11 1.434(3) .
N5 C9 1.292(3) .
N5 N6 1.390(3) .
N6 C10 1.300(3) .
N7 C17 1.301(3) .
N7 N8 1.384(3) .
N8 C18 1.288(3) .
N9 C18 1.348(3) .
N9 C17 1.353(3) .
N9 C19 1.431(3) .
N10 C25 1.295(3) .
N10 N11 1.379(3) .
N11 C26 1.291(3) .
N12 C26 1.348(3) .
N12 C25 1.353(3) .
N12 C27 1.436(3) .
N13 C33 1.163(3) .
N14 C34 1.157(3) .
C1 H1 0.9300 .
C2 H2 0.9300 .
C3 C4 1.378(3) .
C3 C8 1.383(3) .
C4 C5 1.381(3) .
C4 H4 0.9300 .
C5 C6 1.375(4) .
C5 H5 0.9300 .
C6 C7 1.364(4) .
C6 H6 0.9300 .
C7 C8 1.376(3) .
C7 H7 0.9300 .
C8 H8 0.9300 .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C12 1.376(4) .
C11 C16 1.379(4) .
C12 C13 1.377(4) .
C12 H12 0.9300 .
C13 C14 1.369(4) .
C13 H13 0.9300 .
C14 C15 1.363(4) .
C14 H14 0.9300 .
C15 C16 1.386(4) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C24 1.369(4) .
C19 C20 1.379(4) .
C20 C21 1.379(4) .
C20 H20 0.9300 .
C21 C22 1.356(5) .
C21 H21 0.9300 .
C22 C23 1.375(5) .
C22 H22 0.9300 .
C23 C24 1.390(4) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 C32 1.378(3) .
C27 C28 1.380(3) .
C28 C29 1.388(4) .
C28 H28 0.9300 .
C29 C30 1.374(4) .
C29 H29 0.9300 .
C30 C31 1.372(4) .
C30 H30 0.9300 .
C31 C32 1.382(4) .
C31 H31 0.9300 .
C32 H32 0.9300 .
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
C1 N2 N3 C2 0.8(3) .
C1 N2 N3 Fe1 -173.45(19) .
N13 Fe1 N3 C2 105.1(2) 3_666
N13 Fe1 N3 C2 -74.9(2) .
N6 Fe1 N3 C2 14.9(2) 3_666
N6 Fe1 N3 C2 -165.1(2) .
N3 Fe1 N3 C2 -179(18) 3_666
N13 Fe1 N3 N2 -81.9(2) 3_666
N13 Fe1 N3 N2 98.1(2) .
N6 Fe1 N3 N2 -172.2(2) 3_666
N6 Fe1 N3 N2 7.8(2) .
N3 Fe1 N3 N2 -6(18) 3_666
C9 N5 N6 C10 0.3(3) .
C9 N5 N6 Fe1 175.81(19) .
N13 Fe1 N6 C10 118.9(2) 3_666
N13 Fe1 N6 C10 -61.1(2) .
N6 Fe1 N6 C10 18(44) 3_666
N3 Fe1 N6 C10 30.9(2) .
N3 Fe1 N6 C10 -149.1(2) 3_666
N13 Fe1 N6 N5 -55.8(2) 3_666
N13 Fe1 N6 N5 124.2(2) .
N6 Fe1 N6 N5 -157(44) 3_666
N3 Fe1 N6 N5 -143.7(2) .
N3 Fe1 N6 N5 36.3(2) 3_666
N14 Fe2 N7 C17 -113.2(2) .
N14 Fe2 N7 C17 66.8(2) 3_566
N7 Fe2 N7 C17 -59(5) 3_566
N10 Fe2 N7 C17 155.3(2) .
N10 Fe2 N7 C17 -24.7(2) 3_566
N14 Fe2 N7 N8 61.1(2) .
N14 Fe2 N7 N8 -118.9(2) 3_566
N7 Fe2 N7 N8 116(5) 3_566
N10 Fe2 N7 N8 -30.5(2) .
N10 Fe2 N7 N8 149.5(2) 3_566
C17 N7 N8 C18 -0.5(3) .
Fe2 N7 N8 C18 -175.76(18) .
N14 Fe2 N10 C25 -75.6(2) .
N14 Fe2 N10 C25 104.4(2) 3_566
N7 Fe2 N10 C25 -168.0(2) 3_566
N7 Fe2 N10 C25 12.0(2) .
N10 Fe2 N10 C25 112(5) 3_566
N14 Fe2 N10 N11 96.6(2) .
N14 Fe2 N10 N11 -83.4(2) 3_566
N7 Fe2 N10 N11 4.2(2) 3_566
N7 Fe2 N10 N11 -175.8(2) .
N10 Fe2 N10 N11 -75(5) 3_566
C25 N10 N11 C26 0.1(3) .
Fe2 N10 N11 C26 -173.0(2) .
N13 Fe1 N13 C33 108(6) 3_666
N6 Fe1 N13 C33 85.4(6) 3_666
N6 Fe1 N13 C33 -94.6(6) .
N3 Fe1 N13 C33 174.7(6) .
N3 Fe1 N13 C33 -5.3(6) 3_666
N14 Fe2 N14 C34 -113(26) 3_566
N7 Fe2 N14 C34 -105.2(7) 3_566
N7 Fe2 N14 C34 74.8(7) .
N10 Fe2 N14 C34 165.6(7) .
N10 Fe2 N14 C34 -14.4(7) 3_566
N3 N2 C1 N1 -0.3(3) .
C2 N1 C1 N2 -0.4(3) .
C3 N1 C1 N2 176.7(2) .
N2 N3 C2 N1 -1.1(3) .
Fe1 N3 C2 N1 172.81(16) .
C1 N1 C2 N3 0.9(3) .
C3 N1 C2 N3 -176.1(2) .
C2 N1 C3 C4 -30.8(4) .
C1 N1 C3 C4 152.8(3) .
C2 N1 C3 C8 147.9(3) .
C1 N1 C3 C8 -28.6(4) .
C8 C3 C4 C5 0.5(4) .
N1 C3 C4 C5 179.2(2) .
C3 C4 C5 C6 0.5(4) .
C4 C5 C6 C7 -1.1(4) .
C5 C6 C7 C8 0.7(4) .
C6 C7 C8 C3 0.4(4) .
C4 C3 C8 C7 -1.0(4) .
N1 C3 C8 C7 -179.6(2) .
N6 N5 C9 N4 -0.4(3) .
C10 N4 C9 N5 0.3(3) .
C11 N4 C9 N5 -178.8(2) .
N5 N6 C10 N4 -0.2(3) .
Fe1 N6 C10 N4 -175.78(16) .
C9 N4 C10 N6 0.0(3) .
C11 N4 C10 N6 179.1(2) .
C10 N4 C11 C12 -13.4(4) .
C9 N4 C11 C12 165.5(3) .
C10 N4 C11 C16 167.2(3) .
C9 N4 C11 C16 -13.9(4) .
C16 C11 C12 C13 -1.6(4) .
N4 C11 C12 C13 179.0(2) .
C11 C12 C13 C14 1.6(5) .
C12 C13 C14 C15 -0.4(5) .
C13 C14 C15 C16 -0.8(6) .
C12 C11 C16 C15 0.4(5) .
N4 C11 C16 C15 179.8(3) .
C14 C15 C16 C11 0.8(5) .
N8 N7 C17 N9 0.3(3) .
Fe2 N7 C17 N9 175.41(15) .
C18 N9 C17 N7 0.1(3) .
C19 N9 C17 N7 -176.4(2) .
N7 N8 C18 N9 0.6(3) .
C17 N9 C18 N8 -0.5(3) .
C19 N9 C18 N8 176.1(2) .
C18 N9 C19 C24 -166.6(3) .
C17 N9 C19 C24 9.1(4) .
C18 N9 C19 C20 11.6(4) .
C17 N9 C19 C20 -172.7(3) .
C24 C19 C20 C21 1.0(5) .
N9 C19 C20 C21 -177.1(3) .
C19 C20 C21 C22 -0.6(5) .
C20 C21 C22 C23 -0.4(6) .
C21 C22 C23 C24 1.1(6) .
C20 C19 C24 C23 -0.3(4) .
N9 C19 C24 C23 177.8(3) .
C22 C23 C24 C19 -0.7(5) .
N11 N10 C25 N12 -0.2(3) .
Fe2 N10 C25 N12 173.56(17) .
C26 N12 C25 N10 0.1(3) .
C27 N12 C25 N10 -174.5(2) .
N10 N11 C26 N12 0.0(4) .
C25 N12 C26 N11 -0.1(4) .
C27 N12 C26 N11 174.3(3) .
C26 N12 C27 C32 175.9(3) .
C25 N12 C27 C32 -10.9(4) .
C26 N12 C27 C28 -5.2(4) .
C25 N12 C27 C28 168.0(3) .
C32 C27 C28 C29 1.6(4) .
N12 C27 C28 C29 -177.3(2) .
C27 C28 C29 C30 1.1(4) .
C28 C29 C30 C31 -2.4(4) .
C29 C30 C31 C32 1.0(5) .
C28 C27 C32 C31 -3.0(4) .
N12 C27 C32 C31 175.9(2) .
C30 C31 C32 C27 1.7(4) .
Fe1 N13 C33 S1 134(100) .
Fe2 N14 C34 S2 98(29) .
