#------------------------------------------------------------------------------
#$Date: 2016-11-08 21:52:29 +0200 (Tue, 08 Nov 2016) $
#$Revision: 188175 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/07/7040723.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_7040723
loop_
_publ_author_name
'Zheng, Chunyang'
'Xu, Juping'
'Wang, Feng'
'Tao, Jun'
'Li, Dongfeng'
_publ_section_title
;
 Spin crossover and reversible single-crystal to single-crystal
 transformation behaviour in two cyanide-bridged mixed-valence {FeFe}
 clusters.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17254
_journal_page_last               17263
_journal_paper_doi               10.1039/c6dt03436e
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C62 H60 B2 Fe4 N26, 2(Cl O4), C H4 O '
_chemical_formula_sum            'C63 H64 B2 Cl2 Fe4 N26 O9'
_chemical_formula_weight         1645.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-09-02 deposited with the CCDC.
2016-09-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.315(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.858(3)
_cell_length_b                   17.264(4)
_cell_length_c                   16.783(4)
_cell_measurement_reflns_used    5263
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.71
_cell_measurement_theta_min      2.56
_cell_volume                     3515.8(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0918
_diffrn_reflns_av_unetI/netI     0.0750
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26447
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.678
_exptl_absorpt_coefficient_mu    0.961
_exptl_absorpt_correction_T_max  0.9535
_exptl_absorpt_correction_T_min  0.9100
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.926
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         6184
_refine_ls_number_restraints     182
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_gt           0.0636
_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)+(0.0827P)²+10.5120P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1522
_refine_ls_wR_factor_ref         0.1782
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4541
_reflns_number_total             6184
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt03436e2.cif
_cod_data_source_block           3_MeOH-100K
_cod_depositor_comments
'Adding full bibliography for 7040715--7040730.cif.'
_cod_original_cell_volume        3515.9(13)
_cod_database_code               7040723
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.910
_shelx_estimated_absorpt_t_max   0.954
loop_
_space_group_symop_operation_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_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 0.25961(6) 0.57781(4) 0.92889(4) 0.0200(2) Uani 1 1 d . . . . .
Fe2 Fe 0.37590(5) 0.31776(4) 1.04028(4) 0.0181(2) Uani 1 1 d . . . . .
B1 B 0.1246(6) 0.5703(5) 0.7351(5) 0.0444(19) Uani 1 1 d . . . . .
N1 N 0.3332(4) 0.4257(2) 1.0250(3) 0.0229(9) Uani 1 1 d . . . . .
N2 N 0.4880(3) 0.6526(2) 0.9783(2) 0.0206(9) Uani 1 1 d . . . . .
N3 N 0.2066(4) 0.6525(3) 1.0774(3) 0.0333(11) Uani 1 1 d . . . . .
N4 N 0.3040(4) 0.5268(2) 0.8395(3) 0.0297(11) Uani 1 1 d . . . . .
N5 N 0.2368(4) 0.5287(3) 0.7574(3) 0.0445(14) Uani 1 1 d . . . . .
N6 N 0.2022(3) 0.6667(2) 0.8536(2) 0.0226(9) Uani 1 1 d . . . . .
N7 N 0.1496(4) 0.6550(3) 0.7695(3) 0.0340(11) Uani 1 1 d . . . . .
N8 N 0.1126(4) 0.5315(2) 0.8771(3) 0.0302(11) Uani 1 1 d . . . . .
N9 N 0.0646(4) 0.5321(3) 0.7924(3) 0.0405(13) Uani 1 1 d . . . . .
N10 N 0.4609(4) 0.3184(3) 1.1630(3) 0.0335(12) Uani 1 1 d . . . . .
N11 N 0.4173(3) 0.2061(2) 1.0529(3) 0.0280(10) Uani 1 1 d . . . . .
N12 N 0.2382(3) 0.2833(2) 1.0573(2) 0.0210(9) Uani 1 1 d . . . . .
N13 N 0.3004(3) 0.2892(2) 0.9199(2) 0.0201(9) Uani 1 1 d . . . . .
C1 C 0.3088(4) 0.4865(3) 0.9970(3) 0.0252(11) Uani 1 1 d . . . . .
C2 C 0.4026(4) 0.6249(3) 0.9686(3) 0.0215(11) Uani 1 1 d . . . . .
C3 C 0.2250(4) 0.6244(3) 1.0212(3) 0.0219(11) Uani 1 1 d . . . . .
C4 C 0.3937(5) 0.4858(3) 0.8427(4) 0.0408(15) Uani 1 1 d . . . . .
H4 H 0.4540 0.4755 0.8925 0.049 Uiso 1 1 calc R U . . .
C5 C 0.3854(6) 0.4605(5) 0.7624(5) 0.070(3) Uani 1 1 d . . . . .
H5 H 0.4373 0.4304 0.7467 0.084 Uiso 1 1 calc R U . . .
C6 C 0.2869(6) 0.4881(5) 0.7109(5) 0.069(2) Uani 1 1 d . U . . .
H6 H 0.2577 0.4802 0.6516 0.083 Uiso 1 1 calc R U . . .
C7 C 0.2039(4) 0.7425(3) 0.8671(3) 0.0241(11) Uani 1 1 d . . . . .
H7 H 0.2350 0.7667 0.9206 0.029 Uiso 1 1 calc R U . . .
C8 C 0.1533(5) 0.7813(4) 0.7914(4) 0.0395(15) Uani 1 1 d . . . . .
H8 H 0.1435 0.8356 0.7830 0.047 Uiso 1 1 calc R U . . .
C9 C 0.1208(5) 0.7237(4) 0.7315(4) 0.0462(17) Uani 1 1 d . . . . .
H9 H 0.0839 0.7314 0.6729 0.055 Uiso 1 1 calc R U . . .
C10 C 0.0433(5) 0.4947(3) 0.9091(4) 0.0399(16) Uani 1 1 d . . . . .
H10 H 0.0570 0.4857 0.9675 0.048 Uiso 1 1 calc R U . . .
C11 C -0.0507(6) 0.4719(4) 0.8452(5) 0.064(2) Uani 1 1 d . . . . .
H11 H -0.1128 0.4452 0.8503 0.076 Uiso 1 1 calc R U . . .
C12 C -0.0343(6) 0.4964(4) 0.7731(5) 0.061(2) Uani 1 1 d . . . . .
H12 H -0.0847 0.4894 0.7176 0.074 Uiso 1 1 calc R U . . .
C13 C 0.0561(6) 0.5663(6) 0.6377(4) 0.074(3) Uani 1 1 d . . . . .
H13A H 0.0972 0.5921 0.6054 0.111 Uiso 1 1 calc R U . . .
H13B H -0.0150 0.5923 0.6272 0.111 Uiso 1 1 calc R U . . .
H13C H 0.0435 0.5120 0.6201 0.111 Uiso 1 1 calc R U . . .
C14 C 0.4611(6) 0.3727(5) 1.2199(4) 0.054(2) Uani 1 1 d . . . . .
H14 H 0.4132 0.4161 1.2036 0.065 Uiso 1 1 calc R U . . .
C15 C 0.5330(7) 0.3655(6) 1.3045(4) 0.071(3) Uani 1 1 d . U . . .
H15 H 0.5348 0.4048 1.3446 0.085 Uiso 1 1 calc R U . . .
C16 C 0.5986(7) 0.3029(7) 1.3277(5) 0.081(3) Uani 1 1 d . U . . .
H16 H 0.6450 0.2974 1.3847 0.097 Uiso 1 1 calc R U . . .
C17 C 0.5990(6) 0.2469(6) 1.2696(5) 0.071(2) Uani 1 1 d . U . . .
H17 H 0.6458 0.2030 1.2854 0.085 Uiso 1 1 calc R U . . .
C18 C 0.5292(5) 0.2564(5) 1.1878(4) 0.050(2) Uani 1 1 d . . . . .
C19 C 0.5276(4) 0.2009(4) 1.1194(4) 0.0408(16) Uani 1 1 d . . . . .
H19A H 0.5861 0.2142 1.0954 0.049 Uiso 1 1 calc R U . . .
H19B H 0.5407 0.1475 1.1421 0.049 Uiso 1 1 calc R U . . .
C20 C 0.3346(4) 0.1618(3) 1.0801(5) 0.0411(16) Uani 1 1 d . . . . .
H20A H 0.3655 0.1510 1.1414 0.049 Uiso 1 1 calc R U . . .
H20B H 0.3194 0.1116 1.0501 0.049 Uiso 1 1 calc R U . . .
C21 C 0.2285(4) 0.2062(3) 1.0620(4) 0.0287(12) Uani 1 1 d . . . . .
C22 C 0.1285(5) 0.1704(3) 1.0540(5) 0.0431(16) Uani 1 1 d . . . . .
H22 H 0.1231 0.1156 1.0550 0.052 Uiso 1 1 calc R U . . .
C23 C 0.0374(4) 0.2165(4) 1.0445(4) 0.0424(16) Uani 1 1 d . . . . .
H23 H -0.0320 0.1938 1.0388 0.051 Uiso 1 1 calc R U . . .
C24 C 0.0486(4) 0.2958(3) 1.0434(4) 0.0325(13) Uani 1 1 d . . . . .
H24 H -0.0125 0.3286 1.0388 0.039 Uiso 1 1 calc R U . . .
C25 C 0.1493(4) 0.3270(3) 1.0491(3) 0.0267(11) Uani 1 1 d . . . . .
H25 H 0.1560 0.3817 1.0471 0.032 Uiso 1 1 calc R U . . .
C26 C 0.4191(5) 0.1802(3) 0.9687(4) 0.0355(14) Uani 1 1 d . . . . .
H26A H 0.4134 0.1230 0.9646 0.043 Uiso 1 1 calc R U . . .
H26B H 0.4891 0.1960 0.9609 0.043 Uiso 1 1 calc R U . . .
C27 C 0.3239(4) 0.2165(3) 0.9023(4) 0.0277(12) Uani 1 1 d . . . . .
C28 C 0.2641(5) 0.1799(4) 0.8282(4) 0.0466(17) Uani 1 1 d . . . . .
H28 H 0.2804 0.1280 0.8177 0.056 Uiso 1 1 calc R U . . .
C29 C 0.1797(5) 0.2202(4) 0.7689(4) 0.0509(19) Uani 1 1 d . . . . .
H29 H 0.1383 0.1963 0.7172 0.061 Uiso 1 1 calc R U . . .
C30 C 0.1567(5) 0.2947(4) 0.7859(4) 0.0407(15) Uani 1 1 d . . . . .
H30 H 0.0997 0.3232 0.7461 0.049 Uiso 1 1 calc R U . . .
C31 C 0.2189(4) 0.3279(3) 0.8629(3) 0.0245(11) Uani 1 1 d . . . . .
H31 H 0.2029 0.3793 0.8752 0.029 Uiso 1 1 calc R U . . .
Cl1 Cl 0.2457(3) 0.55236(17) 0.45474(19) 0.0196(6) Uani 0.5 1 d . U P A 1
O1 O 0.1437(6) 0.5928(4) 0.4177(5) 0.0371(18) Uani 0.5 1 d . U P A 1
O2 O 0.2452(7) 0.4839(5) 0.4047(5) 0.0399(19) Uani 0.5 1 d . U P A 1
O3 O 0.2564(8) 0.5280(5) 0.5379(5) 0.046(2) Uani 0.5 1 d . U P A 1
O4 O 0.3355(7) 0.6021(5) 0.4563(6) 0.045(2) Uani 0.5 1 d . U P A 1
Cl1' Cl 0.3010(3) 0.53902(19) 0.4655(2) 0.0344(8) Uani 0.5 1 d . U P B 2
O1' O 0.2226(7) 0.4851(5) 0.4752(6) 0.047(2) Uani 0.5 1 d . U P B 2
O2' O 0.2907(8) 0.5418(5) 0.3783(5) 0.048(2) Uani 0.5 1 d . U P B 2
O3' O 0.4067(8) 0.5148(5) 0.5160(6) 0.062(3) Uani 0.5 1 d . U P B 2
O4' O 0.2817(9) 0.6146(5) 0.4938(6) 0.054(2) Uani 0.5 1 d . U P B 2
C1S C 0.3219(9) 0.5370(6) 0.2439(7) 0.034(3) Uani 0.5 1 d . . P C 1
H1SA H 0.2867 0.5835 0.2567 0.051 Uiso 0.5 1 calc R U P C 1
H1SB H 0.2689 0.4942 0.2303 0.051 Uiso 0.5 1 calc R U P C 1
H1SC H 0.3465 0.5472 0.1955 0.051 Uiso 0.5 1 calc R U P C 1
O1S O 0.4135(6) 0.5169(5) 0.3147(5) 0.0351(18) Uani 0.5 1 d . . P C 1
H1S H 0.3968 0.5285 0.3664 0.053 Uiso 0.5 1 d R U P C 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
B B 0.0013 0.0007 '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'
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
C2 Fe1 C3 89.6(2) . .
C2 Fe1 C1 93.0(2) . .
C3 Fe1 C1 89.0(2) . .
C2 Fe1 N6 90.34(18) . .
C3 Fe1 N6 93.05(19) . .
C1 Fe1 N6 176.13(19) . .
C2 Fe1 N8 174.5(2) . .
C3 Fe1 N8 94.67(19) . .
C1 Fe1 N8 90.5(2) . .
N6 Fe1 N8 86.08(18) . .
C2 Fe1 N4 88.16(19) . .
C3 Fe1 N4 176.2(2) . .
C1 Fe1 N4 88.0(2) . .
N6 Fe1 N4 90.06(19) . .
N8 Fe1 N4 87.70(18) . .
N1 Fe2 N2 87.50(17) . 3_667
N1 Fe2 N12 94.62(17) . .
N2 Fe2 N12 177.61(17) 3_667 .
N1 Fe2 N10 99.6(2) . .
N2 Fe2 N10 87.11(17) 3_667 .
N12 Fe2 N10 93.62(17) . .
N1 Fe2 N13 94.72(17) . .
N2 Fe2 N13 93.73(17) 3_667 .
N12 Fe2 N13 85.01(17) . .
N10 Fe2 N13 165.7(2) . .
N1 Fe2 N11 178.49(19) . .
N2 Fe2 N11 92.77(17) 3_667 .
N12 Fe2 N11 85.08(17) . .
N10 Fe2 N11 81.9(2) . .
N13 Fe2 N11 83.78(18) . .
N5 B1 N9 105.4(6) . .
N5 B1 N7 106.5(5) . .
N9 B1 N7 104.4(5) . .
N5 B1 C13 112.8(5) . .
N9 B1 C13 113.5(5) . .
N7 B1 C13 113.5(7) . .
C1 N1 Fe2 163.6(4) . .
C2 N2 Fe2 161.2(4) . 3_667
C4 N4 N5 107.6(5) . .
C4 N4 Fe1 131.7(4) . .
N5 N4 Fe1 120.7(4) . .
C6 N5 N4 107.8(6) . .
C6 N5 B1 133.1(6) . .
N4 N5 B1 119.1(4) . .
C7 N6 N7 107.3(4) . .
C7 N6 Fe1 132.6(3) . .
N7 N6 Fe1 120.1(3) . .
C9 N7 N6 109.0(5) . .
C9 N7 B1 131.3(5) . .
N6 N7 B1 119.5(5) . .
C10 N8 N9 107.0(5) . .
C10 N8 Fe1 133.1(5) . .
N9 N8 Fe1 119.9(3) . .
N8 N9 C12 108.4(5) . .
N8 N9 B1 120.3(4) . .
C12 N9 B1 131.3(6) . .
C14 N10 C18 119.1(6) . .
C14 N10 Fe2 127.9(5) . .
C18 N10 Fe2 113.0(4) . .
C19 N11 C26 112.6(4) . .
C19 N11 C20 109.6(4) . .
C26 N11 C20 111.8(5) . .
C19 N11 Fe2 107.0(4) . .
C26 N11 Fe2 106.1(3) . .
C20 N11 Fe2 109.5(3) . .
C25 N12 C21 118.2(4) . .
C25 N12 Fe2 126.2(3) . .
C21 N12 Fe2 114.4(3) . .
C31 N13 C27 119.1(4) . .
C31 N13 Fe2 127.2(3) . .
C27 N13 Fe2 112.6(3) . .
N1 C1 Fe1 168.6(4) . .
N2 C2 Fe1 168.4(4) . .
N3 C3 Fe1 178.6(5) . .
N4 C4 C5 109.8(6) . .
N4 C4 H4 125.1 . .
C5 C4 H4 125.1 . .
C6 C5 C4 105.3(6) . .
C6 C5 H5 127.4 . .
C4 C5 H5 127.4 . .
N5 C6 C5 109.5(6) . .
N5 C6 H6 125.3 . .
C5 C6 H6 125.3 . .
N6 C7 C8 110.0(5) . .
N6 C7 H7 125.0 . .
C8 C7 H7 125.0 . .
C9 C8 C7 104.8(6) . .
C9 C8 H8 127.6 . .
C7 C8 H8 127.6 . .
N7 C9 C8 108.9(5) . .
N7 C9 H9 125.6 . .
C8 C9 H9 125.6 . .
N8 C10 C11 110.5(6) . .
N8 C10 H10 124.7 . .
C11 C10 H10 124.7 . .
C12 C11 C10 104.3(5) . .
C12 C11 H11 127.8 . .
C10 C11 H11 127.8 . .
N9 C12 C11 109.8(7) . .
N9 C12 H12 125.1 . .
C11 C12 H12 125.1 . .
B1 C13 H13A 109.5 . .
B1 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
B1 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
N10 C14 C15 120.0(8) . .
N10 C14 H14 120.0 . .
C15 C14 H14 120.0 . .
C16 C15 C14 119.8(8) . .
C16 C15 H15 120.1 . .
C14 C15 H15 120.1 . .
C15 C16 C17 120.6(8) . .
C15 C16 H16 119.7 . .
C17 C16 H16 119.7 . .
C16 C17 C18 118.0(9) . .
C16 C17 H17 121.0 . .
C18 C17 H17 121.0 . .
N10 C18 C17 122.6(8) . .
N10 C18 C19 115.3(5) . .
C17 C18 C19 122.0(7) . .
N11 C19 C18 107.8(5) . .
N11 C19 H19A 110.1 . .
C18 C19 H19A 110.1 . .
N11 C19 H19B 110.1 . .
C18 C19 H19B 110.1 . .
H19A C19 H19B 108.5 . .
N11 C20 C21 111.5(4) . .
N11 C20 H20A 109.3 . .
C21 C20 H20A 109.3 . .
N11 C20 H20B 109.3 . .
C21 C20 H20B 109.3 . .
H20A C20 H20B 108.0 . .
N12 C21 C22 122.4(5) . .
N12 C21 C20 114.9(4) . .
C22 C21 C20 122.6(5) . .
C23 C22 C21 118.4(5) . .
C23 C22 H22 120.8 . .
C21 C22 H22 120.8 . .
C24 C23 C22 119.1(5) . .
C24 C23 H23 120.5 . .
C22 C23 H23 120.5 . .
C23 C24 C25 119.2(5) . .
C23 C24 H24 120.4 . .
C25 C24 H24 120.4 . .
N12 C25 C24 122.6(5) . .
N12 C25 H25 118.7 . .
C24 C25 H25 118.7 . .
N11 C26 C27 108.4(4) . .
N11 C26 H26A 110.0 . .
C27 C26 H26A 110.0 . .
N11 C26 H26B 110.0 . .
C27 C26 H26B 110.0 . .
H26A C26 H26B 108.4 . .
N13 C27 C28 121.7(5) . .
N13 C27 C26 114.5(5) . .
C28 C27 C26 123.8(5) . .
C27 C28 C29 119.1(6) . .
C27 C28 H28 120.5 . .
C29 C28 H28 120.5 . .
C30 C29 C28 119.4(5) . .
C30 C29 H29 120.3 . .
C28 C29 H29 120.3 . .
C29 C30 C31 118.8(6) . .
C29 C30 H30 120.6 . .
C31 C30 H30 120.6 . .
N13 C31 C30 121.9(5) . .
N13 C31 H31 119.0 . .
C30 C31 H31 119.0 . .
O3 Cl1 O4 110.1(6) . .
O3 Cl1 O1 110.3(5) . .
O4 Cl1 O1 109.4(5) . .
O3 Cl1 O2 108.0(5) . .
O4 Cl1 O2 110.4(6) . .
O1 Cl1 O2 108.6(5) . .
O3' Cl1' O1' 108.5(6) . .
O3' Cl1' O2' 111.8(7) . .
O1' Cl1' O2' 108.1(5) . .
O3' Cl1' O4' 108.0(6) . .
O1' Cl1' O4' 110.5(7) . .
O2' Cl1' O4' 109.9(6) . .
O1S C1S H1SA 109.5 . .
O1S C1S H1SB 109.5 . .
H1SA C1S H1SB 109.5 . .
O1S C1S H1SC 109.5 . .
H1SA C1S H1SC 109.5 . .
H1SB C1S H1SC 109.5 . .
C1S O1S H1S 109.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C2 1.917(5) .
Fe1 C3 1.924(5) .
Fe1 C1 1.927(5) .
Fe1 N6 1.970(4) .
Fe1 N8 1.970(5) .
Fe1 N4 1.979(4) .
Fe2 N1 1.935(4) .
Fe2 N2 1.945(4) 3_667
Fe2 N12 1.977(4) .
Fe2 N10 1.987(4) .
Fe2 N13 1.992(4) .
Fe2 N11 1.993(4) .
B1 N5 1.543(10) .
B1 N9 1.563(8) .
B1 N7 1.566(9) .
B1 C13 1.582(10) .
N1 C1 1.151(6) .
N2 C2 1.159(6) .
N2 Fe2 1.945(4) 3_667
N3 C3 1.152(6) .
N4 C4 1.340(7) .
N4 N5 1.362(7) .
N5 C6 1.359(8) .
N6 C7 1.327(6) .
N6 N7 1.363(6) .
N7 C9 1.340(8) .
N8 C10 1.342(7) .
N8 N9 1.350(7) .
N9 C12 1.353(7) .
N10 C14 1.337(9) .
N10 C18 1.360(9) .
N11 C19 1.489(7) .
N11 C26 1.489(8) .
N11 C20 1.500(6) .
N12 C25 1.338(7) .
N12 C21 1.341(7) .
N13 C31 1.340(6) .
N13 C27 1.348(7) .
C4 C5 1.387(9) .
C4 H4 0.9500 .
C5 C6 1.361(12) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C8 1.392(8) .
C7 H7 0.9500 .
C8 C9 1.378(10) .
C8 H8 0.9500 .
C9 H9 0.9500 .
C10 C11 1.382(10) .
C10 H10 0.9500 .
C11 C12 1.362(11) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C15 1.421(10) .
C14 H14 0.9500 .
C15 C16 1.347(13) .
C15 H15 0.9500 .
C16 C17 1.374(14) .
C16 H16 0.9500 .
C17 C18 1.379(9) .
C17 H17 0.9500 .
C18 C19 1.491(10) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C21 1.505(7) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.392(7) .
C22 C23 1.382(8) .
C22 H22 0.9500 .
C23 C24 1.377(8) .
C23 H23 0.9500 .
C24 C25 1.377(7) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C26 C27 1.494(8) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.380(8) .
C28 C29 1.392(10) .
C28 H28 0.9500 .
C29 C30 1.370(10) .
C29 H29 0.9500 .
C30 C31 1.398(8) .
C30 H30 0.9500 .
C31 H31 0.9500 .
Cl1 O3 1.421(8) .
Cl1 O4 1.433(9) .
Cl1 O1 1.433(8) .
Cl1 O2 1.449(8) .
Cl1' O3' 1.407(10) .
Cl1' O1' 1.420(9) .
Cl1' O2' 1.427(9) .
Cl1' O4' 1.439(10) .
C1S O1S 1.412(13) .
C1S H1SA 0.9800 .
C1S H1SB 0.9800 .
C1S H1SC 0.9800 .
O1S H1S 0.9799 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1S H1S O4 0.98 2.30 3.223(13) 156.2 .
O1S H1S O2 0.98 2.37 3.073(12) 127.9 .
O1S H1S Cl1 0.98 2.84 3.729(8) 151.7 .
C31 H31 N1 0.95 2.64 3.125(7) 112.0 .
C28 H28 O2 0.95 2.55 3.149(10) 121.2 4_566
C26 H26A O3' 0.99 2.54 3.474(11) 156.7 4_566
C25 H25 N1 0.95 2.54 3.047(7) 113.4 .
C24 H24 N3 0.95 2.63 3.357(7) 133.7 3_567
C20 H20B O3' 0.99 2.60 3.460(12) 145.1 4_566
C20 H20B O1' 0.99 2.21 3.151(11) 158.6 4_566
C20 H20B Cl1' 0.99 2.93 3.919(7) 173.7 4_566
C20 H20B O3 0.99 2.53 3.432(10) 151.6 4_566
C19 H19B O1S 0.99 2.38 3.365(10) 172.6 2_646
C19 H19A O4 0.99 2.47 3.016(11) 114.5 2_646
C17 H17 N3 0.95 2.60 3.355(9) 136.3 2_647
C15 H15 O1S 0.95 2.43 3.065(14) 123.9 1_556
C15 H15 O3' 0.95 2.61 3.521(13) 161.4 3_667
C14 H14 O1S 0.95 2.55 3.124(11) 119.0 1_556
C12 H12 O2 0.95 2.43 3.320(12) 156.7 3_566
C12 H12 O1 0.95 2.57 3.409(10) 147.4 3_566
C11 H11 N3 0.95 2.60 3.471(8) 153.1 3_567
C8 H8 O1 0.95 2.58 3.067(11) 112.4 4_576
C7 H7 O4' 0.95 2.36 3.194(10) 145.9 4_576
C7 H7 O4 0.95 2.58 3.260(10) 129.0 4_576
C6 H6 O3 0.95 2.07 2.881(11) 141.9 .
C5 H5 O1S 0.95 2.62 3.275(9) 126.3 3_666
O1S H1S O4 0.98 2.30 3.223(13) 156.2 .
O1S H1S O2 0.98 2.37 3.073(12) 127.9 .
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
C4 N4 N5 C6 0.1(6) .
Fe1 N4 N5 C6 -178.8(4) .
C4 N4 N5 B1 178.1(5) .
Fe1 N4 N5 B1 -0.8(6) .
N9 B1 N5 C6 122.5(7) .
N7 B1 N5 C6 -126.9(7) .
C13 B1 N5 C6 -1.9(10) .
N9 B1 N5 N4 -54.9(6) .
N7 B1 N5 N4 55.7(7) .
C13 B1 N5 N4 -179.3(5) .
C7 N6 N7 C9 0.9(5) .
Fe1 N6 N7 C9 -178.5(3) .
C7 N6 N7 B1 -174.3(4) .
Fe1 N6 N7 B1 6.3(6) .
N5 B1 N7 C9 126.7(6) .
N9 B1 N7 C9 -122.1(6) .
C13 B1 N7 C9 2.0(8) .
N5 B1 N7 N6 -59.4(6) .
N9 B1 N7 N6 51.9(7) .
C13 B1 N7 N6 176.0(5) .
C10 N8 N9 C12 0.6(6) .
Fe1 N8 N9 C12 179.3(4) .
C10 N8 N9 B1 -179.5(5) .
Fe1 N8 N9 B1 -0.7(7) .
N5 B1 N9 N8 56.5(6) .
N7 B1 N9 N8 -55.5(7) .
C13 B1 N9 N8 -179.6(6) .
N5 B1 N9 C12 -123.5(7) .
N7 B1 N9 C12 124.5(7) .
C13 B1 N9 C12 0.4(11) .
Fe2 N1 C1 Fe1 22(3) .
Fe2 N2 C2 Fe1 -20(3) 3_667
N5 N4 C4 C5 0.0(7) .
Fe1 N4 C4 C5 178.7(4) .
N4 C4 C5 C6 0.0(8) .
N4 N5 C6 C5 -0.1(8) .
B1 N5 C6 C5 -177.7(7) .
C4 C5 C6 N5 0.1(9) .
N7 N6 C7 C8 -0.7(6) .
Fe1 N6 C7 C8 178.6(4) .
N6 C7 C8 C9 0.2(6) .
N6 N7 C9 C8 -0.8(6) .
B1 N7 C9 C8 173.6(5) .
C7 C8 C9 N7 0.4(6) .
N9 N8 C10 C11 -0.6(7) .
Fe1 N8 C10 C11 -179.1(4) .
N8 C10 C11 C12 0.3(8) .
N8 N9 C12 C11 -0.4(8) .
B1 N9 C12 C11 179.7(7) .
C10 C11 C12 N9 0.0(8) .
C18 N10 C14 C15 0.7(8) .
Fe2 N10 C14 C15 -175.9(4) .
N10 C14 C15 C16 -1.8(9) .
C14 C15 C16 C17 1.9(11) .
C15 C16 C17 C18 -0.9(11) .
C14 N10 C18 C17 0.3(8) .
Fe2 N10 C18 C17 177.4(5) .
C14 N10 C18 C19 -177.0(5) .
Fe2 N10 C18 C19 0.1(6) .
C16 C17 C18 N10 -0.2(9) .
C16 C17 C18 C19 176.9(6) .
C26 N11 C19 C18 156.4(4) .
C20 N11 C19 C18 -78.5(6) .
Fe2 N11 C19 C18 40.2(5) .
N10 C18 C19 N11 -27.0(6) .
C17 C18 C19 N11 155.7(5) .
C19 N11 C20 C21 136.3(6) .
C26 N11 C20 C21 -98.2(6) .
Fe2 N11 C20 C21 19.1(6) .
C25 N12 C21 C22 3.6(8) .
Fe2 N12 C21 C22 -164.5(5) .
C25 N12 C21 C20 -174.0(5) .
Fe2 N12 C21 C20 17.8(6) .
N11 C20 C21 N12 -24.6(8) .
N11 C20 C21 C22 157.7(6) .
N12 C21 C22 C23 -2.9(10) .
C20 C21 C22 C23 174.6(6) .
C21 C22 C23 C24 -0.1(10) .
C22 C23 C24 C25 2.1(9) .
C21 N12 C25 C24 -1.5(8) .
Fe2 N12 C25 C24 165.1(4) .
C23 C24 C25 N12 -1.3(8) .
C19 N11 C26 C27 -156.9(4) .
C20 N11 C26 C27 79.2(5) .
Fe2 N11 C26 C27 -40.1(5) .
C31 N13 C27 C28 -1.9(8) .
Fe2 N13 C27 C28 166.9(5) .
C31 N13 C27 C26 177.6(5) .
Fe2 N13 C27 C26 -13.6(6) .
N11 C26 C27 N13 36.5(6) .
N11 C26 C27 C28 -144.0(6) .
N13 C27 C28 C29 2.1(9) .
C26 C27 C28 C29 -177.4(6) .
C27 C28 C29 C30 -0.9(10) .
C28 C29 C30 C31 -0.4(10) .
C27 N13 C31 C30 0.6(8) .
Fe2 N13 C31 C30 -166.3(4) .
C29 C30 C31 N13 0.5(9) .
