#------------------------------------------------------------------------------
#$Date: 2018-11-07 01:38:06 +0200 (Wed, 07 Nov 2018) $
#$Revision: 211812 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/01/1550196.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_1550196
loop_
_publ_author_name
'Alexandropoulos, Dimitris I.'
'Vignesh, Kuduva R.'
'Stamatatos, Theocharis'
'Dunbar, Kim R.'
_publ_section_title
;
 Rare “Janus”-Faced {FeII7} Single-Molecule Magnet
 Exhibiting Intramolecular Ferromagnetic Interactions
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C8SC04384A
_journal_year                    2019
_chemical_formula_moiety         'C24 H36 Fe7 N48, 4(C2 H3 N), 2(Cl O4)'
_chemical_formula_sum            'C32 H48 Cl2 Fe7 N52 O8'
_chemical_formula_weight         1751.07
_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   geom
_audit_creation_date             2017-02-20
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2018-06-21 deposited with the CCDC.
2018-11-05 downloaded from the CCDC.
;
_cell_angle_alpha                93.108(2)
_cell_angle_beta                 94.573(2)
_cell_angle_gamma                98.460(2)
_cell_formula_units_Z            1
_cell_length_a                   11.4046(7)
_cell_length_b                   12.5476(8)
_cell_length_c                   13.4127(9)
_cell_measurement_reflns_used    8206
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.741
_cell_measurement_theta_min      2.471
_cell_volume                     1888.2(2)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15101
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.773
_diffrn_reflns_theta_min         2.627
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.454
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0985 before and 0.0482 after correction.
The Ratio of minimum to maximum transmission is 0.6956.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_description       block
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.733
_exptl_crystal_size_mid          0.333
_exptl_crystal_size_min          0.255
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.085
_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     505
_refine_ls_number_reflns         6891
_refine_ls_number_restraints     260
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0227P)²+3.5724P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0925
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5294
_reflns_number_total             6891
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8sc04384a2.cif
_cod_data_source_block           da429_2_0m_a
_cod_database_code               1550196
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl1-O1 \\sim Cl1-O2 \\sim Cl1-O3 \\sim Cl1-O4 \\sim Cl1A-O1A \\sim Cl1A-O2A
\\sim Cl1A-O3A \\sim Cl1A-O4A
 with sigma of 0.02
 O1-O2 \\sim O2-O3 \\sim O3-O4 \\sim O4-O1 \\sim O1A-O2A \\sim O2A-O3A \\sim
O3A-O4A \\sim O4A-O1A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Cl1 \\sim O1 \\sim O2 \\sim O3 \\sim O3 \\sim O4 \\sim Cl1A \\sim O1A \\sim O2A
\\sim O3A \\sim O4A: within 2A with sigma of 0.04 and sigma for terminal atoms
of 0.08
Uanis(Cl1) = Uanis(Cl1A)
4. Rigid body (RIGU) restrains
 Cl1, O1, O2, O3, O3, O4, Cl1A, O1A, O2A, O3A, O4A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Cl1A)=Sof(O1A)=Sof(O2A)=Sof(O3A)=Sof(O4A)=1-FVAR(1)
 Sof(Cl1)=Sof(O1)=Sof(O2)=Sof(O3)=Sof(O4)=FVAR(1)
6.a Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C10(H10A,
 H10B,H10C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
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
Fe1 Fe 0.70850(4) 0.21105(3) 0.58006(3) 0.01645(12) Uani 1 1 d . . . . .
Fe2 Fe 0.52468(4) 0.09657(3) 0.73868(3) 0.01667(12) Uani 1 1 d . . . . .
Fe3 Fe 0.68090(4) 0.11613(3) 0.33949(3) 0.01696(12) Uani 1 1 d . . . . .
Fe4 Fe 0.5000 0.0000 0.5000 0.01156(13) Uani 1 2 d S T P . .
N1 N 0.7070(2) 0.1420(2) 0.71987(19) 0.0208(6) Uani 1 1 d . . . . .
N2 N 0.7883(3) 0.1049(2) 0.7618(2) 0.0228(6) Uani 1 1 d . . . . .
N3 N 0.8647(3) 0.0712(3) 0.8032(2) 0.0393(8) Uani 1 1 d . . . . .
N4 N 0.5142(2) -0.06074(19) 0.64962(17) 0.0133(5) Uani 1 1 d . . . . .
N5 N 0.5791(2) -0.1243(2) 0.67928(18) 0.0172(6) Uani 1 1 d . . . . .
N6 N 0.6377(3) -0.1830(2) 0.7095(2) 0.0311(7) Uani 1 1 d . . . . .
N7 N 0.6919(2) 0.05131(19) 0.49224(17) 0.0137(5) Uani 1 1 d . . . . .
N8 N 0.7654(2) -0.0084(2) 0.51089(19) 0.0189(6) Uani 1 1 d . . . . .
N9 N 0.8343(3) -0.0635(3) 0.5281(2) 0.0358(8) Uani 1 1 d . . . . .
N10 N 0.5110(2) 0.15499(19) 0.58383(17) 0.0133(5) Uani 1 1 d . . . . .
N11 N 0.4500(2) 0.2257(2) 0.56753(18) 0.0172(6) Uani 1 1 d . . . . .
N12 N 0.3955(3) 0.2938(2) 0.5546(2) 0.0283(7) Uani 1 1 d . . . . .
N13 N 0.6818(2) 0.2578(2) 0.43105(19) 0.0203(6) Uani 1 1 d . . . . .
N14 N 0.6805(3) 0.3493(2) 0.4066(2) 0.0255(6) Uani 1 1 d . . . . .
N15 N 0.6798(4) 0.4354(2) 0.3833(2) 0.0433(9) Uani 1 1 d . . . . .
N16 N 0.3403(2) 0.0399(2) 0.73455(19) 0.0205(6) Uani 1 1 d . . . . .
N17 N 0.2625(3) 0.0937(2) 0.7507(2) 0.0253(6) Uani 1 1 d . . . . .
N18 N 0.1904(3) 0.1438(3) 0.7684(3) 0.0419(8) Uani 1 1 d . . . . .
N19 N 0.8970(3) 0.2451(2) 0.5875(2) 0.0245(6) Uani 1 1 d . . . . .
N20 N 0.6924(3) 0.3707(2) 0.6346(2) 0.0224(6) Uani 1 1 d . . . . .
N21 N 0.4912(3) 0.2493(2) 0.79842(19) 0.0236(6) Uani 1 1 d . . . . .
N22 N 0.5786(3) 0.0280(2) 0.8760(2) 0.0238(6) Uani 1 1 d . . . . .
N23 N 0.8658(3) 0.1418(2) 0.3195(2) 0.0257(6) Uani 1 1 d . . . . .
N24 N 0.6417(3) 0.1984(2) 0.2074(2) 0.0262(7) Uani 1 1 d . . . . .
C1 C 0.9959(3) 0.2740(3) 0.5872(3) 0.0276(8) Uani 1 1 d . . . . .
C2 C 1.1237(3) 0.3101(3) 0.5873(3) 0.0420(10) Uani 1 1 d . . . . .
H2A H 1.1573 0.2626 0.5406 0.063 Uiso 1 1 calc GR . . . .
H2B H 1.1621 0.3078 0.6550 0.063 Uiso 1 1 calc GR . . . .
H2C H 1.1373 0.3843 0.5665 0.063 Uiso 1 1 calc GR . . . .
C3 C 0.6774(3) 0.4579(3) 0.6435(2) 0.0220(7) Uani 1 1 d . . . . .
C4 C 0.6580(4) 0.5702(3) 0.6542(3) 0.0333(9) Uani 1 1 d . . . . .
H4A H 0.6941 0.6101 0.6007 0.050 Uiso 1 1 calc GR . . . .
H4B H 0.6946 0.6028 0.7195 0.050 Uiso 1 1 calc GR . . . .
H4C H 0.5724 0.5732 0.6496 0.050 Uiso 1 1 calc GR . . . .
C5 C 0.4531(3) 0.3273(3) 0.8055(2) 0.0258(8) Uani 1 1 d . . . . .
C6 C 0.4030(5) 0.4271(3) 0.8136(3) 0.0492(12) Uani 1 1 d . . . . .
H6A H 0.3855 0.4510 0.7464 0.074 Uiso 1 1 calc GR . . . .
H6B H 0.4603 0.4828 0.8526 0.074 Uiso 1 1 calc GR . . . .
H6C H 0.3295 0.4148 0.8472 0.074 Uiso 1 1 calc GR . . . .
C7 C 0.6340(3) -0.0129(3) 0.9320(3) 0.0289(8) Uani 1 1 d . . . . .
C8 C 0.7052(4) -0.0644(4) 1.0053(3) 0.0524(12) Uani 1 1 d . . . . .
H8A H 0.7256 -0.1309 0.9741 0.079 Uiso 1 1 calc GR . . . .
H8B H 0.6594 -0.0817 1.0626 0.079 Uiso 1 1 calc GR . . . .
H8C H 0.7783 -0.0150 1.0283 0.079 Uiso 1 1 calc GR . . . .
C9 C 0.9572(3) 0.1555(3) 0.2910(3) 0.0273(8) Uani 1 1 d . . . . .
C10 C 1.0745(4) 0.1757(3) 0.2543(4) 0.0464(11) Uani 1 1 d . . . . .
H10A H 1.0758 0.2318 0.2061 0.070 Uiso 1 1 calc GR . . . .
H10B H 1.0923 0.1091 0.2213 0.070 Uiso 1 1 calc GR . . . .
H10C H 1.1342 0.1998 0.3106 0.070 Uiso 1 1 calc GR . . . .
C11 C 0.6204(3) 0.2400(3) 0.1370(3) 0.0288(8) Uani 1 1 d . . . . .
C12 C 0.5928(5) 0.2920(3) 0.0455(3) 0.0514(13) Uani 1 1 d . . . . .
H12A H 0.5892 0.2401 -0.0123 0.077 Uiso 1 1 calc GR . . . .
H12B H 0.6549 0.3535 0.0391 0.077 Uiso 1 1 calc GR . . . .
H12C H 0.5158 0.3174 0.0481 0.077 Uiso 1 1 calc GR . . . .
N25 N 0.8581(5) 0.1963(4) 0.0427(3) 0.0767(14) Uani 1 1 d . . . . .
C13 C 0.8922(5) 0.2503(4) -0.0180(4) 0.0622(14) Uani 1 1 d . . . . .
C14 C 0.9368(5) 0.3195(4) -0.0967(4) 0.0707(16) Uani 1 1 d . . . . .
H14A H 0.9913 0.2832 -0.1346 0.106 Uiso 1 1 calc GR . . . .
H14B H 0.9790 0.3884 -0.0656 0.106 Uiso 1 1 calc GR . . . .
H14C H 0.8696 0.3328 -0.1422 0.106 Uiso 1 1 calc GR . . . .
N26 N 1.0456(4) 0.4263(4) 1.3849(3) 0.0644(12) Uani 1 1 d . . . . .
C15 C 0.9873(4) 0.4318(3) 1.3138(3) 0.0413(10) Uani 1 1 d . . . . .
C16 C 0.9112(5) 0.4348(4) 1.2244(3) 0.0581(13) Uani 1 1 d . . . . .
H16A H 0.9594 0.4583 1.1700 0.087 Uiso 1 1 calc GR . . . .
H16B H 0.8554 0.4856 1.2360 0.087 Uiso 1 1 calc GR . . . .
H16C H 0.8668 0.3626 1.2059 0.087 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.7551(9) 0.5780(8) 0.9446(8) 0.0377(4) Uani 0.506(12) 1 d D U . A 1
O1 O 0.7933(17) 0.5135(11) 1.0232(11) 0.042(3) Uani 0.506(12) 1 d D U . A 1
O2 O 0.6420(7) 0.5273(9) 0.9002(6) 0.069(3) Uani 0.506(12) 1 d D U . A 1
O3 O 0.8388(9) 0.5878(9) 0.8707(9) 0.057(3) Uani 0.506(12) 1 d D U . A 1
O4 O 0.7440(12) 0.6808(6) 0.9877(6) 0.078(3) Uani 0.506(12) 1 d D U . A 1
Cl1A Cl 0.7551(9) 0.5708(8) 0.9413(8) 0.0377(4) Uani 0.494(12) 1 d D U . A 2
O1A O 0.8021(19) 0.5386(13) 1.0352(12) 0.049(3) Uani 0.494(12) 1 d D U . A 2
O2A O 0.7046(9) 0.4768(5) 0.8780(5) 0.057(3) Uani 0.494(12) 1 d D U . A 2
O3A O 0.8489(10) 0.6317(10) 0.8952(11) 0.080(4) Uani 0.494(12) 1 d D U . A 2
O4A O 0.6647(8) 0.6338(8) 0.9564(6) 0.067(3) Uani 0.494(12) 1 d D U . A 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'
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'
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'
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 Fe1 N7 93.91(9) . .
N1 Fe1 N10 79.56(10) . .
N1 Fe1 N13 169.13(10) . .
N1 Fe1 N19 93.92(11) . .
N1 Fe1 N20 96.63(10) . .
N7 Fe1 N10 80.44(9) . .
N13 Fe1 N7 78.81(9) . .
N13 Fe1 N10 91.19(10) . .
N13 Fe1 N20 89.30(10) . .
N19 Fe1 N7 95.96(10) . .
N19 Fe1 N10 172.26(10) . .
N19 Fe1 N13 94.85(11) . .
N19 Fe1 N20 93.02(11) . .
N20 Fe1 N7 165.64(10) . .
N20 Fe1 N10 91.89(10) . .
N1 Fe2 N4 93.08(10) . .
N1 Fe2 N10 80.01(10) . .
N1 Fe2 N16 171.06(10) . .
N1 Fe2 N21 97.62(11) . .
N1 Fe2 N22 87.82(10) . .
N4 Fe2 N10 80.67(8) . .
N16 Fe2 N4 79.67(10) . .
N16 Fe2 N10 93.56(9) . .
N16 Fe2 N21 88.50(11) . .
N16 Fe2 N22 97.62(10) . .
N21 Fe2 N4 164.25(10) . .
N21 Fe2 N10 89.80(9) . .
N21 Fe2 N22 99.60(10) . .
N22 Fe2 N4 92.31(10) . .
N22 Fe2 N10 165.54(11) . .
N7 Fe3 N4 81.14(9) . 2_656
N13 Fe3 N4 92.98(10) . 2_656
N13 Fe3 N7 79.22(9) . .
N13 Fe3 N16 169.76(10) . 2_656
N13 Fe3 N23 96.26(11) . .
N13 Fe3 N24 91.04(11) . .
N16 Fe3 N4 79.22(10) 2_656 2_656
N16 Fe3 N7 92.92(9) 2_656 .
N16 Fe3 N23 91.33(11) 2_656 .
N16 Fe3 N24 95.66(11) 2_656 .
N23 Fe3 N4 170.47(10) . 2_656
N23 Fe3 N7 98.31(10) . .
N23 Fe3 N24 91.27(11) . .
N24 Fe3 N4 90.86(10) . 2_656
N24 Fe3 N7 166.98(11) . .
N4 Fe4 N4 180.0 . 2_656
N4 Fe4 N7 83.57(9) . 2_656
N4 Fe4 N7 96.43(9) 2_656 2_656
N4 Fe4 N7 83.57(9) 2_656 .
N4 Fe4 N7 96.43(9) . .
N7 Fe4 N7 180.0 2_656 .
N10 Fe4 N4 83.21(9) 2_656 2_656
N10 Fe4 N4 96.79(9) 2_656 .
N10 Fe4 N4 96.79(9) . 2_656
N10 Fe4 N4 83.21(9) . .
N10 Fe4 N7 96.57(9) 2_656 .
N10 Fe4 N7 96.57(9) . 2_656
N10 Fe4 N7 83.43(9) 2_656 2_656
N10 Fe4 N7 83.43(9) . .
N10 Fe4 N10 180.0 . 2_656
Fe1 N1 Fe2 104.53(11) . .
N2 N1 Fe1 125.8(2) . .
N2 N1 Fe2 125.6(2) . .
N3 N2 N1 178.5(4) . .
Fe2 N4 Fe3 96.47(10) . 2_656
Fe4 N4 Fe2 97.99(9) . .
Fe4 N4 Fe3 97.78(9) . 2_656
N5 N4 Fe2 117.77(19) . .
N5 N4 Fe3 114.34(18) . 2_656
N5 N4 Fe4 126.8(2) . .
N6 N5 N4 177.9(3) . .
Fe1 N7 Fe3 96.60(9) . .
Fe4 N7 Fe1 97.99(10) . .
Fe4 N7 Fe3 97.51(9) . .
N8 N7 Fe1 119.10(19) . .
N8 N7 Fe3 118.11(19) . .
N8 N7 Fe4 122.27(19) . .
N9 N8 N7 179.6(3) . .
Fe2 N10 Fe1 95.60(9) . .
Fe4 N10 Fe1 98.13(10) . .
Fe4 N10 Fe2 98.13(9) . .
N11 N10 Fe1 113.51(18) . .
N11 N10 Fe2 118.28(19) . .
N11 N10 Fe4 127.21(19) . .
N12 N11 N10 177.8(3) . .
Fe3 N13 Fe1 104.94(11) . .
N14 N13 Fe1 125.9(2) . .
N14 N13 Fe3 128.7(2) . .
N15 N14 N13 179.7(4) . .
Fe2 N16 Fe3 104.39(12) . 2_656
N17 N16 Fe2 126.5(2) . .
N17 N16 Fe3 127.3(2) . 2_656
N18 N17 N16 178.2(3) . .
C1 N19 Fe1 172.3(3) . .
C3 N20 Fe1 165.9(3) . .
C5 N21 Fe2 160.5(3) . .
C7 N22 Fe2 159.7(3) . .
C9 N23 Fe3 167.4(3) . .
C11 N24 Fe3 178.8(3) . .
N19 C1 C2 179.3(4) . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2B 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
N20 C3 C4 179.7(4) . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4B 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
N21 C5 C6 179.2(4) . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6B 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
N22 C7 C8 179.2(4) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8B 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N23 C9 C10 178.7(4) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10B 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
N24 C11 C12 179.1(4) . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12B 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
N25 C13 C14 179.6(7) . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14B 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
N26 C15 C16 177.9(5) . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16B 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
O2 Cl1 O1 108.4(9) . .
O2 Cl1 O3 110.0(8) . .
O3 Cl1 O1 110.5(13) . .
O4 Cl1 O1 108.5(8) . .
O4 Cl1 O2 109.0(9) . .
O4 Cl1 O3 110.4(8) . .
O1A Cl1A O2A 109.6(9) . .
O3A Cl1A O1A 108.8(14) . .
O3A Cl1A O2A 110.1(8) . .
O4A Cl1A O1A 110.2(10) . .
O4A Cl1A O2A 108.3(9) . .
O4A Cl1A O3A 109.9(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N1 2.108(3) .
Fe1 N7 2.244(2) .
Fe1 N10 2.264(3) .
Fe1 N13 2.124(3) .
Fe1 N19 2.123(3) .
Fe1 N20 2.134(3) .
Fe2 N1 2.112(3) .
Fe2 N4 2.234(2) .
Fe2 N10 2.241(2) .
Fe2 N16 2.114(3) .
Fe2 N21 2.136(3) .
Fe2 N22 2.158(3) .
Fe3 N4 2.250(3) 2_656
Fe3 N7 2.246(2) .
Fe3 N13 2.103(3) .
Fe3 N16 2.119(3) 2_656
Fe3 N23 2.126(3) .
Fe3 N24 2.148(3) .
Fe4 N4 2.187(2) .
Fe4 N4 2.187(2) 2_656
Fe4 N7 2.200(2) .
Fe4 N7 2.200(2) 2_656
Fe4 N10 2.175(2) 2_656
Fe4 N10 2.175(2) .
N1 N2 1.211(4) .
N2 N3 1.141(4) .
N4 Fe3 2.250(2) 2_656
N4 N5 1.226(4) .
N5 N6 1.135(4) .
N7 N8 1.225(4) .
N8 N9 1.139(4) .
N10 N11 1.224(4) .
N11 N12 1.141(4) .
N13 N14 1.213(4) .
N14 N15 1.141(4) .
N16 Fe3 2.118(3) 2_656
N16 N17 1.217(4) .
N17 N18 1.138(4) .
N19 C1 1.133(4) .
N20 C3 1.134(4) .
N21 C5 1.130(4) .
N22 C7 1.134(4) .
N23 C9 1.132(4) .
N24 C11 1.130(4) .
C1 C2 1.460(5) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 C4 1.459(5) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 C6 1.453(5) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 C8 1.463(5) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 C10 1.454(5) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C12 1.455(5) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
N25 C13 1.143(6) .
C13 C14 1.477(7) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
N26 C15 1.130(6) .
C15 C16 1.428(6) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
Cl1 O1 1.442(10) .
Cl1 O2 1.421(10) .
Cl1 O3 1.428(10) .
Cl1 O4 1.411(10) .
Cl1A O1A 1.431(10) .
Cl1A O2A 1.434(10) .
Cl1A O3A 1.424(10) .
Cl1A O4A 1.409(10) .
