#------------------------------------------------------------------------------
#$Date: 2016-09-10 02:23:22 +0300 (Sat, 10 Sep 2016) $
#$Revision: 186374 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/00/7040054.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_7040054
loop_
_publ_author_name
'Petzold, Holm'
'Djomgoue, Paul'
'Hörner, Gerald'
'Speck, J Matthäus'
'Rüffer, Tobias'
'Schaarschmidt, Dieter'
_publ_section_title
;
 (1)H NMR spectroscopic elucidation in solution of the kinetics and
 thermodynamics of spin crossover for an exceptionally robust Fe(2+)
 complex.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13798
_journal_page_last               13809
_journal_paper_doi               10.1039/c6dt01895e
_journal_volume                  45
_journal_year                    2016
_chemical_absolute_configuration rmad
_chemical_formula_moiety
'2(C32 H28 N6 Zn), 2(C32 H28 Fe N6), C4 H6 N2, 8(Cl O4)'
_chemical_formula_sum            'C132 H126 Cl8 Fe2 N26 O32 Zn2'
_chemical_formula_weight         3114.62
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'I 2y'
_space_group_name_H-M_alt        'I 1 2 1'
_symmetry_space_group_name_Hall  'I 2y'
_symmetry_space_group_name_H-M   'I 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-04-06 deposited with the CCDC.
2016-07-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.518(2)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   14.5861(3)
_cell_length_b                   13.0946(3)
_cell_length_c                   17.1156(3)
_cell_measurement_reflns_used    6481
_cell_measurement_temperature    110
_cell_measurement_theta_max      28.2430
_cell_measurement_theta_min      3.9920
_cell_volume                     3224.06(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'oxford gemini s'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14257
_diffrn_reflns_point_group_measured_fraction_full 0.917
_diffrn_reflns_point_group_measured_fraction_max 0.917
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         3.020
_exptl_absorpt_coefficient_mu    0.846
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1604
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details
;
 Flack x determined using 1941 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.021(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         5241
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0478P)²+2.3431P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0840
_reflns_Friedel_coverage         0.755
_reflns_Friedel_fraction_full    0.829
_reflns_Friedel_fraction_max     0.829
_reflns_number_gt                4802
_reflns_number_total             5241
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt01895e2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7040051--7040055.cif.'
_cod_database_code               7040054
_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'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
C1 C 0.4643(4) 0.3129(5) 0.4614(3) 0.0309(13) Uani 1 1 d . . . . .
H1A H 0.4019 0.3114 0.4757 0.037 Uiso 1 1 calc R U . . .
C2 C 0.4761(4) 0.2177(5) 0.4141(4) 0.0348(14) Uani 1 1 d . . . . .
H2A H 0.4297 0.2171 0.3664 0.042 Uiso 1 1 calc R U . . .
H2B H 0.5370 0.2183 0.3984 0.042 Uiso 1 1 calc R U . . .
C3 C 0.4660(5) 0.1229(5) 0.4618(4) 0.0455(16) Uani 1 1 d . . . . .
H3A H 0.4032 0.1191 0.4733 0.055 Uiso 1 1 calc R U . . .
H3B H 0.4766 0.0631 0.4309 0.055 Uiso 1 1 calc R U . . .
C4 C 0.3873(4) 0.4303(5) 0.3588(3) 0.0389(14) Uani 1 1 d . . . . .
H4A H 0.3576 0.3665 0.3402 0.047 Uiso 1 1 calc R U . . .
H4B H 0.4025 0.4671 0.3135 0.047 Uiso 1 1 calc R U . . .
C5 C 0.3220(4) 0.4932(5) 0.3991(4) 0.0387(14) Uani 1 1 d . . . . .
C6 C 0.2255(5) 0.5007(6) 0.3723(4) 0.054(2) Uani 1 1 d . . . . .
H6 H 0.1977 0.4652 0.3276 0.065 Uiso 1 1 calc R U . . .
C7 C 0.1729(5) 0.5619(6) 0.4140(4) 0.054(2) Uani 1 1 d . . . . .
H7 H 0.1093 0.5677 0.3966 0.065 Uiso 1 1 calc R U . . .
C8 C 0.2142(4) 0.6154(5) 0.4820(4) 0.0462(16) Uani 1 1 d . . . . .
C9 C 0.3096(4) 0.6053(5) 0.5027(4) 0.0355(14) Uani 1 1 d . . . . .
C10 C 0.1663(5) 0.6786(6) 0.5311(4) 0.055(2) Uani 1 1 d . . . . .
H10 H 0.1021 0.6856 0.5193 0.066 Uiso 1 1 calc R U . . .
C11 C 0.2147(5) 0.7282(6) 0.5947(4) 0.054(2) Uani 1 1 d . . . . .
H11 H 0.1826 0.7678 0.6263 0.065 Uiso 1 1 calc R U . . .
C12 C 0.3118(5) 0.7212(5) 0.6139(4) 0.0447(18) Uani 1 1 d . . . . .
C13 C 0.3614(4) 0.6592(5) 0.5688(3) 0.0354(14) Uani 1 1 d . . . . .
C14 C 0.3661(5) 0.7770(5) 0.6757(3) 0.0489(18) Uani 1 1 d . . . . .
H14 H 0.3375 0.8217 0.7064 0.059 Uiso 1 1 calc R U . . .
C15 C 0.4599(5) 0.7653(5) 0.6900(3) 0.0494(18) Uani 1 1 d . . . . .
H15 H 0.4959 0.8012 0.7309 0.059 Uiso 1 1 calc R U . . .
C16 C 0.5016(4) 0.6990(5) 0.6430(3) 0.0375(14) Uani 1 1 d . . . . .
H16 H 0.5657 0.6905 0.6540 0.045 Uiso 1 1 calc R U . . .
C17 C 0.9689(4) 1.2488(4) 0.4607(3) 0.0257(11) Uani 1 1 d . . . . .
H17 H 0.9044 1.2484 0.4702 0.031 Uiso 1 1 calc R U . . .
C18 C 0.9828(4) 1.3453(4) 0.4127(3) 0.0306(13) Uani 1 1 d . . . . .
H18A H 1.0455 1.3462 0.4007 0.037 Uiso 1 1 calc R U . . .
H18B H 0.9397 1.3446 0.3631 0.037 Uiso 1 1 calc R U . . .
C19 C 0.9666(4) 1.4413(5) 0.4601(3) 0.0312(13) Uani 1 1 d . . . . .
H19A H 0.9028 1.4426 0.4694 0.037 Uiso 1 1 calc R U . . .
H19B H 0.9770 1.5018 0.4301 0.037 Uiso 1 1 calc R U . . .
C20 C 0.9025(4) 1.1305(4) 0.3561(3) 0.0272(12) Uani 1 1 d . . . . .
H20A H 0.9209 1.0875 0.3153 0.033 Uiso 1 1 calc R U . . .
H20B H 0.8768 1.1933 0.3317 0.033 Uiso 1 1 calc R U . . .
C21 C 0.8313(4) 1.0769(5) 0.3947(3) 0.0272(12) Uani 1 1 d . . . . .
C22 C 0.7357(4) 1.0684(4) 0.3676(3) 0.0326(13) Uani 1 1 d . . . . .
H22 H 0.7085 1.1021 0.3217 0.039 Uiso 1 1 calc R U . . .
C23 C 0.6824(4) 1.0099(5) 0.4093(3) 0.0353(14) Uani 1 1 d . . . . .
H23 H 0.6189 1.0041 0.3913 0.042 Uiso 1 1 calc R U . . .
C24 C 0.7226(4) 0.9588(5) 0.4787(3) 0.0293(12) Uani 1 1 d . . . . .
C25 C 0.8180(3) 0.9723(4) 0.5013(3) 0.0242(11) Uani 1 1 d . . . . .
C26 C 0.6771(4) 0.8927(5) 0.5282(3) 0.0351(14) Uani 1 1 d . . . . .
H26 H 0.6131 0.8830 0.5162 0.042 Uiso 1 1 calc R U . . .
C27 C 0.7257(4) 0.8454(5) 0.5914(3) 0.0350(14) Uani 1 1 d . . . . .
H27 H 0.6938 0.8048 0.6226 0.042 Uiso 1 1 calc R U . . .
C28 C 0.8241(4) 0.8545(5) 0.6128(3) 0.0300(13) Uani 1 1 d . . . . .
C29 C 0.8699(4) 0.9192(4) 0.5668(3) 0.0236(11) Uani 1 1 d . . . . .
C30 C 0.8811(4) 0.8019(5) 0.6751(3) 0.0350(13) Uani 1 1 d . . . . .
H30 H 0.8550 0.7572 0.7075 0.042 Uiso 1 1 calc R U . . .
C31 C 0.9747(4) 0.8179(5) 0.6868(3) 0.0342(13) Uani 1 1 d . . . . .
H31 H 1.0127 0.7839 0.7276 0.041 Uiso 1 1 calc R U . . .
C32 C 1.0136(4) 0.8845(5) 0.6383(3) 0.0276(11) Uani 1 1 d . . . . .
H32 H 1.0777 0.8940 0.6484 0.033 Uiso 1 1 calc R U . . .
N1 N 0.4728(3) 0.4092(4) 0.4153(3) 0.0326(11) Uani 1 1 d . . . . .
H1 H 0.5251 0.4026 0.3863 0.039 Uiso 1 1 calc R U . . .
N1N N 0.087(2) 0.459(2) 0.1967(12) 0.083(10) Uani 0.25 1 d D U P A 1
C1N C 0.042(6) 0.487(9) 0.233(6) 0.25(3) Uani 0.25 1 d D U P A 1
C2N C -0.034(5) 0.539(8) 0.270(4) 0.23(3) Uani 0.25 1 d D U P A 1
H2N1 H -0.0323 0.5134 0.3230 0.349 Uiso 0.25 1 calc R U P A 1
H2N2 H -0.0935 0.5256 0.2392 0.349 Uiso 0.25 1 calc R U P A 1
H2N3 H -0.0229 0.6116 0.2725 0.349 Uiso 0.25 1 calc R U P A 1
N1N' N -0.0707(19) 0.610(3) 0.2961(17) 0.084(9) Uani 0.25 1 d D U P B 2
C1N' C -0.022(2) 0.563(2) 0.271(2) 0.077(12) Uani 0.25 1 d D U P B 2
C2N' C 0.040(2) 0.511(3) 0.225(2) 0.083(10) Uani 0.25 1 d D U P B 2
H2N4 H 0.0035 0.4791 0.1796 0.125 Uiso 0.25 1 calc R U P B 2
H2N5 H 0.0754 0.4600 0.2570 0.125 Uiso 0.25 1 calc R U P B 2
H2N6 H 0.0815 0.5598 0.2076 0.125 Uiso 0.25 1 calc R U P B 2
N2 N 0.3606(3) 0.5461(4) 0.4611(2) 0.0305(11) Uani 1 1 d . . . . .
N3 N 0.4532(3) 0.6468(4) 0.5825(2) 0.0315(11) Uani 1 1 d . . . . .
N4 N 0.9843(3) 1.1534(4) 0.4177(2) 0.0243(9) Uani 1 1 d . . . . .
H4 H 1.0404 1.1597 0.3934 0.029 Uiso 1 1 calc R U . . .
N5 N 0.8703(3) 1.0309(4) 0.4618(2) 0.0239(9) Uani 1 1 d . . . . .
N6 N 0.9649(3) 0.9355(3) 0.5784(2) 0.0249(10) Uani 1 1 d . . . . .
O1 O 0.7233(3) 0.1058(6) 0.6903(4) 0.099(2) Uani 1 1 d . . . . .
O2 O 0.7906(4) 0.1975(5) 0.5979(2) 0.0639(16) Uani 1 1 d . . . . .
O3 O 0.8845(3) 0.1084(4) 0.6978(2) 0.0439(11) Uani 1 1 d . . . . .
O4 O 0.8060(4) 0.2542(5) 0.7273(3) 0.0816(19) Uani 1 1 d . . . . .
O5 O 0.7800(3) 0.4586(5) 0.3130(3) 0.0673(16) Uani 1 1 d . . . . .
O6 O 0.7152(3) 0.3765(5) 0.4123(2) 0.0572(14) Uani 1 1 d . . . . .
O7 O 0.6937(3) 0.3089(4) 0.2829(3) 0.0553(12) Uani 1 1 d . . . . .
O8 O 0.6183(3) 0.4605(4) 0.3099(2) 0.0426(10) Uani 1 1 d . . . . .
Cl1 Cl 0.80065(9) 0.16587(13) 0.67938(7) 0.0364(4) Uani 1 1 d . . . . .
Cl2 Cl 0.70259(8) 0.40118(12) 0.32985(6) 0.0321(3) Uani 1 1 d . . . . .
Fe1 Fe 1.0000 1.03657(7) 0.5000 0.0206(2) Uani 1 2 d S T P . .
Zn1 Zn 0.5000 0.53404(5) 0.5000 0.0274(2) Uani 1 2 d S T P . .
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'
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'
Zn Zn 0.2839 1.4301 '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'
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
N1 C1 C2 112.6(4) . .
N1 C1 C1 110.3(4) . 2_656
C2 C1 C1 109.8(4) . 2_656
N1 C1 H1A 108.0 . .
C2 C1 H1A 108.0 . .
C1 C1 H1A 108.0 2_656 .
C3 C2 C1 111.1(5) . .
C3 C2 H2A 109.4 . .
C1 C2 H2A 109.4 . .
C3 C2 H2B 109.4 . .
C1 C2 H2B 109.4 . .
H2A C2 H2B 108.0 . .
C3 C3 C2 111.2(4) 2_656 .
C3 C3 H3A 109.4 2_656 .
C2 C3 H3A 109.4 . .
C3 C3 H3B 109.4 2_656 .
C2 C3 H3B 109.4 . .
H3A C3 H3B 108.0 . .
N1 C4 C5 109.4(4) . .
N1 C4 H4A 109.8 . .
C5 C4 H4A 109.8 . .
N1 C4 H4B 109.8 . .
C5 C4 H4B 109.8 . .
H4A C4 H4B 108.2 . .
N2 C5 C6 119.9(6) . .
N2 C5 C4 115.9(5) . .
C6 C5 C4 124.1(6) . .
C7 C6 C5 118.7(7) . .
C7 C6 H6 120.6 . .
C5 C6 H6 120.6 . .
C6 C7 C8 121.1(6) . .
C6 C7 H7 119.4 . .
C8 C7 H7 119.4 . .
C9 C8 C7 116.0(6) . .
C9 C8 C10 118.0(7) . .
C7 C8 C10 126.0(7) . .
N2 C9 C8 122.5(6) . .
N2 C9 C13 115.5(5) . .
C8 C9 C13 122.0(6) . .
C11 C10 C8 120.2(6) . .
C11 C10 H10 119.9 . .
C8 C10 H10 119.9 . .
C10 C11 C12 121.8(7) . .
C10 C11 H11 119.1 . .
C12 C11 H11 119.1 . .
C13 C12 C11 120.2(7) . .
C13 C12 C14 115.8(6) . .
C11 C12 C14 124.0(6) . .
N3 C13 C12 124.7(6) . .
N3 C13 C9 117.5(5) . .
C12 C13 C9 117.7(6) . .
C15 C14 C12 119.9(6) . .
C15 C14 H14 120.0 . .
C12 C14 H14 120.0 . .
C14 C15 C16 119.3(7) . .
C14 C15 H15 120.3 . .
C16 C15 H15 120.4 . .
N3 C16 C15 122.8(6) . .
N3 C16 H16 118.6 . .
C15 C16 H16 118.6 . .
N4 C17 C17 109.1(4) . 2_756
N4 C17 C18 112.4(4) . .
C17 C17 C18 111.5(4) 2_756 .
N4 C17 H17 107.9 . .
C17 C17 H17 107.9 2_756 .
C18 C17 H17 107.9 . .
C19 C18 C17 110.2(4) . .
C19 C18 H18A 109.6 . .
C17 C18 H18A 109.6 . .
C19 C18 H18B 109.6 . .
C17 C18 H18B 109.6 . .
H18A C18 H18B 108.1 . .
C18 C19 C19 109.7(4) . 2_756
C18 C19 H19A 109.7 . .
C19 C19 H19A 109.7 2_756 .
C18 C19 H19B 109.7 . .
C19 C19 H19B 109.7 2_756 .
H19A C19 H19B 108.2 . .
N4 C20 C21 108.5(4) . .
N4 C20 H20A 110.0 . .
C21 C20 H20A 110.0 . .
N4 C20 H20B 110.0 . .
C21 C20 H20B 110.0 . .
H20A C20 H20B 108.4 . .
N5 C21 C22 120.6(5) . .
N5 C21 C20 111.3(4) . .
C22 C21 C20 128.1(5) . .
C23 C22 C21 119.4(5) . .
C23 C22 H22 120.3 . .
C21 C22 H22 120.3 . .
C22 C23 C24 120.9(5) . .
C22 C23 H23 119.6 . .
C24 C23 H23 119.6 . .
C25 C24 C23 115.6(5) . .
C25 C24 C26 116.5(5) . .
C23 C24 C26 127.8(5) . .
N5 C25 C24 123.9(5) . .
N5 C25 C29 113.8(4) . .
C24 C25 C29 122.2(5) . .
C27 C26 C24 121.0(5) . .
C27 C26 H26 119.5 . .
C24 C26 H26 119.5 . .
C26 C27 C28 122.9(5) . .
C26 C27 H27 118.6 . .
C28 C27 H27 118.5 . .
C29 C28 C30 116.2(5) . .
C29 C28 C27 117.4(5) . .
C30 C28 C27 126.4(5) . .
N6 C29 C28 125.0(5) . .
N6 C29 C25 115.2(4) . .
C28 C29 C25 119.8(5) . .
C31 C30 C28 119.0(5) . .
C31 C30 H30 120.5 . .
C28 C30 H30 120.5 . .
C30 C31 C32 120.5(5) . .
C30 C31 H31 119.8 . .
C32 C31 H31 119.8 . .
N6 C32 C31 123.9(5) . .
N6 C32 H32 118.1 . .
C31 C32 H32 118.1 . .
C4 N1 C1 111.6(5) . .
C4 N1 Zn1 109.7(4) . .
C1 N1 Zn1 107.6(3) . .
C4 N1 H1 109.3 . .
C1 N1 H1 109.3 . .
Zn1 N1 H1 109.3 . .
N1N C1N C2N 168(10) . .
C1N C2N H2N1 112.3 . .
C1N C2N H2N2 111.9 . .
H2N1 C2N H2N2 106.5 . .
C1N C2N H2N3 112.4 . .
H2N1 C2N H2N3 106.6 . .
H2N2 C2N H2N3 106.7 . .
N1N' C1N' C2N' 169(3) . .
C1N' C2N' H2N4 109.7 . .
C1N' C2N' H2N5 109.7 . .
H2N4 C2N' H2N5 109.3 . .
C1N' C2N' H2N6 109.5 . .
H2N4 C2N' H2N6 109.3 . .
H2N5 C2N' H2N6 109.3 . .
C5 N2 C9 121.7(5) . .
C5 N2 Zn1 119.7(4) . .
C9 N2 Zn1 118.6(4) . .
C13 N3 C16 117.4(5) . .
C13 N3 Zn1 111.9(4) . .
C16 N3 Zn1 130.6(4) . .
C17 N4 C20 110.6(4) . .
C17 N4 Fe1 107.0(3) . .
C20 N4 Fe1 108.6(3) . .
C17 N4 H4 110.2 . .
C20 N4 H4 110.2 . .
Fe1 N4 H4 110.2 . .
C21 N5 C25 119.6(4) . .
C21 N5 Fe1 122.4(4) . .
C25 N5 Fe1 117.8(3) . .
C32 N6 C29 115.4(4) . .
C32 N6 Fe1 133.1(4) . .
C29 N6 Fe1 111.5(3) . .
O4 Cl1 O1 110.4(4) . .
O4 Cl1 O3 109.9(3) . .
O1 Cl1 O3 110.6(4) . .
O4 Cl1 O2 108.3(4) . .
O1 Cl1 O2 109.4(4) . .
O3 Cl1 O2 108.1(3) . .
O5 Cl2 O6 110.0(3) . .
O5 Cl2 O7 109.3(3) . .
O6 Cl2 O7 110.1(3) . .
O5 Cl2 O8 109.9(3) . .
O6 Cl2 O8 108.7(3) . .
O7 Cl2 O8 108.9(3) . .
N5 Fe1 N5 175.5(3) 2_756 .
N5 Fe1 N6 95.37(18) 2_756 .
N5 Fe1 N6 81.64(18) . .
N5 Fe1 N6 81.64(18) 2_756 2_756
N5 Fe1 N6 95.37(18) . 2_756
N6 Fe1 N6 97.6(2) . 2_756
N5 Fe1 N4 78.62(19) 2_756 2_756
N5 Fe1 N4 104.82(19) . 2_756
N6 Fe1 N4 92.54(16) . 2_756
N6 Fe1 N4 158.53(16) 2_756 2_756
N5 Fe1 N4 104.82(19) 2_756 .
N5 Fe1 N4 78.62(19) . .
N6 Fe1 N4 158.53(16) . .
N6 Fe1 N4 92.54(16) 2_756 .
N4 Fe1 N4 84.5(2) 2_756 .
N2 Zn1 N2 171.1(3) . 2_656
N2 Zn1 N1 109.77(19) . 2_656
N2 Zn1 N1 77.2(2) 2_656 2_656
N2 Zn1 N1 77.2(2) . .
N2 Zn1 N1 109.77(19) 2_656 .
N1 Zn1 N1 82.7(3) 2_656 .
N2 Zn1 N3 76.24(19) . .
N2 Zn1 N3 97.74(18) 2_656 .
N1 Zn1 N3 96.70(16) 2_656 .
N1 Zn1 N3 151.50(17) . .
N2 Zn1 N3 97.74(18) . 2_656
N2 Zn1 N3 76.24(19) 2_656 2_656
N1 Zn1 N3 151.50(17) 2_656 2_656
N1 Zn1 N3 96.69(16) . 2_656
N3 Zn1 N3 96.9(2) . 2_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.503(7) .
C1 C2 1.512(8) .
C1 C1 1.542(11) 2_656
C1 H1A 0.9800 .
C2 C3 1.506(9) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C3 1.505(13) 2_656
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 N1 1.471(8) .
C4 C5 1.510(8) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 N2 1.314(8) .
C5 C6 1.409(9) .
C6 C7 1.385(10) .
C6 H6 0.9300 .
C7 C8 1.406(10) .
C7 H7 0.9300 .
C8 C9 1.385(9) .
C8 C10 1.440(10) .
C9 N2 1.355(7) .
C9 C13 1.438(9) .
C10 C11 1.360(11) .
C10 H10 0.9300 .
C11 C12 1.402(10) .
C11 H11 0.9300 .
C12 C13 1.401(9) .
C12 C14 1.415(10) .
C13 N3 1.331(7) .
C14 C15 1.359(10) .
C14 H14 0.9300 .
C15 C16 1.390(8) .
C15 H15 0.9300 .
C16 N3 1.339(8) .
C16 H16 0.9300 .
C17 N4 1.485(7) .
C17 C17 1.493(10) 2_756
C17 C18 1.540(8) .
C17 H17 0.9800 .
C18 C19 1.536(8) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C19 1.542(11) 2_756
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 N4 1.486(7) .
C20 C21 1.494(7) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 N5 1.337(6) .
C21 C22 1.399(8) .
C22 C23 1.373(8) .
C22 H22 0.9300 .
C23 C24 1.405(8) .
C23 H23 0.9300 .
C24 C25 1.393(7) .
C24 C26 1.447(8) .
C25 N5 1.341(7) .
C25 C29 1.425(7) .
C26 C27 1.343(8) .
C26 H26 0.9300 .
C27 C28 1.426(8) .
C27 H27 0.9300 .
C28 C29 1.399(8) .
C28 C30 1.417(8) .
C29 N6 1.383(7) .
C30 C31 1.363(8) .
C30 H30 0.9300 .
C31 C32 1.390(8) .
C31 H31 0.9300 .
C32 N6 1.327(6) .
C32 H32 0.9300 .
N1 Zn1 2.178(5) .
N1 H1 0.9800 .
N1N C1N 1.04(3) .
C1N C2N 1.53(2) .
C2N H2N1 0.9882 .
C2N H2N2 0.9872 .
C2N H2N3 0.9884 .
N1N' C1N' 1.09(2) .
C1N' C2N' 1.46(2) .
C2N' H2N4 0.9618 .
C2N' H2N5 0.9618 .
C2N' H2N6 0.9618 .
N2 Zn1 2.038(4) .
N3 Zn1 2.227(5) .
N4 Fe1 2.067(4) .
N4 H4 0.9800 .
N5 Fe1 1.899(4) .
N6 Fe1 2.010(4) .
O1 Cl1 1.413(5) .
O2 Cl1 1.439(5) .
O3 Cl1 1.426(4) .
O4 Cl1 1.412(6) .
O5 Cl2 1.425(5) .
O6 Cl2 1.430(4) .
O7 Cl2 1.445(5) .
O8 Cl2 1.446(4) .
Fe1 N5 1.899(4) 2_756
Fe1 N6 2.010(4) 2_756
Fe1 N4 2.067(4) 2_756
Zn1 N2 2.038(4) 2_656
Zn1 N1 2.178(5) 2_656
Zn1 N3 2.227(5) 2_656
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 C1 C2 C3 -179.3(5) . .
C1 C1 C2 C3 57.4(7) 2_656 .
C1 C2 C3 C3 -56.6(8) . 2_656
N1 C4 C5 N2 23.0(7) . .
N1 C4 C5 C6 -159.6(6) . .
N2 C5 C6 C7 -2.0(9) . .
C4 C5 C6 C7 -179.3(6) . .
C5 C6 C7 C8 -0.4(10) . .
C6 C7 C8 C9 1.9(9) . .
C6 C7 C8 C10 -178.1(6) . .
C7 C8 C9 N2 -1.2(9) . .
C10 C8 C9 N2 178.8(5) . .
C7 C8 C9 C13 177.3(6) . .
C10 C8 C9 C13 -2.7(8) . .
C9 C8 C10 C11 1.3(9) . .
C7 C8 C10 C11 -178.6(7) . .
C8 C10 C11 C12 1.1(10) . .
C10 C11 C12 C13 -2.2(10) . .
C10 C11 C12 C14 175.1(6) . .
C11 C12 C13 N3 -179.5(5) . .
C14 C12 C13 N3 3.0(9) . .
C11 C12 C13 C9 0.9(9) . .
C14 C12 C13 C9 -176.7(5) . .
N2 C9 C13 N3 0.5(8) . .
C8 C9 C13 N3 -178.1(5) . .
N2 C9 C13 C12 -179.8(5) . .
C8 C9 C13 C12 1.6(8) . .
C13 C12 C14 C15 -2.6(9) . .
C11 C12 C14 C15 180.0(6) . .
C12 C14 C15 C16 0.7(9) . .
C14 C15 C16 N3 1.3(9) . .
N4 C17 C18 C19 -179.7(5) . .
C17 C17 C18 C19 -56.9(6) 2_756 .
C17 C18 C19 C19 57.9(6) . 2_756
N4 C20 C21 N5 -23.6(6) . .
N4 C20 C21 C22 158.7(6) . .
N5 C21 C22 C23 -1.8(9) . .
C20 C21 C22 C23 175.7(5) . .
C21 C22 C23 C24 0.1(9) . .
C22 C23 C24 C25 0.3(8) . .
C22 C23 C24 C26 -178.5(5) . .
C23 C24 C25 N5 0.9(8) . .
C26 C24 C25 N5 179.9(5) . .
C23 C24 C25 C29 -175.0(5) . .
C26 C24 C25 C29 3.9(8) . .
C25 C24 C26 C27 -1.7(8) . .
C23 C24 C26 C27 177.1(6) . .
C24 C26 C27 C28 -1.5(9) . .
C26 C27 C28 C29 2.5(9) . .
C26 C27 C28 C30 -175.5(6) . .
C30 C28 C29 N6 -0.6(8) . .
C27 C28 C29 N6 -178.8(5) . .
C30 C28 C29 C25 177.9(5) . .
C27 C28 C29 C25 -0.3(8) . .
N5 C25 C29 N6 -0.7(7) . .
C24 C25 C29 N6 175.7(4) . .
N5 C25 C29 C28 -179.3(5) . .
C24 C25 C29 C28 -3.0(8) . .
C29 C28 C30 C31 0.7(8) . .
C27 C28 C30 C31 178.7(5) . .
C28 C30 C31 C32 -0.1(9) . .
C30 C31 C32 N6 -0.6(9) . .
C5 C4 N1 C1 88.9(5) . .
C5 C4 N1 Zn1 -30.2(5) . .
C2 C1 N1 C4 78.0(6) . .
C1 C1 N1 C4 -159.0(5) 2_656 .
C2 C1 N1 Zn1 -161.6(4) . .
C1 C1 N1 Zn1 -38.6(6) 2_656 .
C6 C5 N2 C9 2.7(9) . .
C4 C5 N2 C9 -179.7(5) . .
C6 C5 N2 Zn1 179.5(4) . .
C4 C5 N2 Zn1 -2.9(7) . .
C8 C9 N2 C5 -1.1(9) . .
C13 C9 N2 C5 -179.7(5) . .
C8 C9 N2 Zn1 -177.9(4) . .
C13 C9 N2 Zn1 3.5(7) . .
C12 C13 N3 C16 -1.3(8) . .
C9 C13 N3 C16 178.4(5) . .
C12 C13 N3 Zn1 176.6(5) . .
C9 C13 N3 Zn1 -3.7(6) . .
C15 C16 N3 C13 -1.0(8) . .
C15 C16 N3 Zn1 -178.3(4) . .
C17 C17 N4 C20 158.1(5) 2_756 .
C18 C17 N4 C20 -77.7(5) . .
C17 C17 N4 Fe1 40.0(5) 2_756 .
C18 C17 N4 Fe1 164.2(4) . .
C21 C20 N4 C17 -82.9(5) . .
C21 C20 N4 Fe1 34.2(5) . .
C22 C21 N5 C25 3.0(8) . .
C20 C21 N5 C25 -174.9(5) . .
C22 C21 N5 Fe1 178.2(4) . .
C20 C21 N5 Fe1 0.4(7) . .
C24 C25 N5 C21 -2.6(8) . .
C29 C25 N5 C21 173.6(5) . .
C24 C25 N5 Fe1 -178.1(4) . .
C29 C25 N5 Fe1 -1.8(6) . .
C31 C32 N6 C29 0.7(8) . .
C31 C32 N6 Fe1 179.1(4) . .
C28 C29 N6 C32 -0.1(7) . .
C25 C29 N6 C32 -178.7(5) . .
C28 C29 N6 Fe1 -178.8(4) . .
C25 C29 N6 Fe1 2.6(6) . .
C21 N5 Fe1 N6 -172.7(5) . .
C25 N5 Fe1 N6 2.6(4) . .
C21 N5 Fe1 N6 -75.8(5) . 2_756
C25 N5 Fe1 N6 99.5(4) . 2_756
C21 N5 Fe1 N4 96.8(5) . 2_756
C25 N5 Fe1 N4 -87.8(4) . 2_756
C21 N5 Fe1 N4 15.7(5) . .
C25 N5 Fe1 N4 -168.9(5) . .
