#------------------------------------------------------------------------------
#$Date: 2017-07-11 15:10:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/12/4301281.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_4301281
loop_
_publ_author_name
'Nabanita Sadhukhan'
'Jitendra K. Bera'
_publ_contact_author_address
;
Department of Chemistry
IIT Kanpur 208016 INDIA
;
_publ_contact_author_email       ' jbera@iitk.ac.in '
_publ_contact_author_fax         ' +91 512 259 7436'
_publ_contact_author_name        ' Jitendra K. Bera '
_publ_contact_author_phone       ' +91 512 259 7336'
_publ_section_title
;
Mixed-Metal Assemblies Involving Ferrocene-Naphthyridine Hybrids
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              978
_journal_page_last               990
_journal_paper_doi               10.1021/ic801586d
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C72 H56 Cd Fe4 N8, 2(B F4), 2(C H2 Cl2)'
_chemical_formula_sum            'C74 H60 B2 Cd Cl4 F8 Fe4 N8'
_chemical_formula_weight         1712.52
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9587(10)
_cell_length_b                   25.393(2)
_cell_length_c                   22.5542(19)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.09
_cell_volume                     6849.0(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP
_computing_publication_material  ciftab
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '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  0.0445
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            43036
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    1.362
_exptl_absorpt_correction_T_max  0.7723
_exptl_absorpt_correction_T_min  0.7270
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3448
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.889
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         8483
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0431P)²+4.7721P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0914
_reflns_number_gt                6993
_reflns_number_total             8483
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801586d_si_002_4.cif
_cod_data_source_block           compound4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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

The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constrained' was replaced with
the value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        6848.9(10)
_cod_database_code               4301281
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.0000 0.158003(9) 0.7500 0.01382(7) Uani 1 2 d S . .
Fe1 Fe 0.17821(3) 0.349439(13) 0.869476(14) 0.01586(8) Uani 1 1 d . . .
Fe2 Fe 0.29722(3) 0.031492(15) 0.613434(15) 0.01885(9) Uani 1 1 d . . .
N3 N 0.01206(16) 0.07307(8) 0.68290(8) 0.0165(4) Uani 1 1 d . . .
C19 C -0.2493(2) 0.13472(10) 0.67953(10) 0.0187(5) Uani 1 1 d . . .
H19 H -0.2805 0.1665 0.6943 0.022 Uiso 1 1 calc R . .
C26 C 0.0624(2) 0.02945(10) 0.66473(10) 0.0192(5) Uani 1 1 d . . .
C24 C -0.1039(2) -0.00318(10) 0.61696(11) 0.0241(5) Uani 1 1 d . . .
H24 H -0.1419 -0.0290 0.5941 0.029 Uiso 1 1 calc R . .
N4 N -0.14260(16) 0.12453(8) 0.69056(8) 0.0160(4) Uani 1 1 d . . .
N2 N 0.18208(17) 0.24682(8) 0.74838(8) 0.0170(4) Uani 1 1 d . . .
C1 C 0.0647(2) 0.19297(10) 0.61862(10) 0.0190(5) Uani 1 1 d . . .
H1 H 0.0142 0.1654 0.6090 0.023 Uiso 1 1 calc R . .
C5 C 0.16244(19) 0.24051(9) 0.68949(10) 0.0155(5) Uani 1 1 d . . .
C10 C 0.3415(2) 0.33062(10) 0.85630(11) 0.0220(5) Uani 1 1 d . . .
H10 H 0.3959 0.3518 0.8370 0.026 Uiso 1 1 calc R . .
C15 C 0.1543(2) 0.42449(9) 0.83861(11) 0.0191(5) Uani 1 1 d . . .
H15 H 0.2103 0.4478 0.8242 0.023 Uiso 1 1 calc R . .
C3 C 0.1833(2) 0.26244(10) 0.58518(11) 0.0201(5) Uani 1 1 d . . .
H3 H 0.2141 0.2834 0.5544 0.024 Uiso 1 1 calc R . .
C23 C -0.09798(19) 0.07923(9) 0.66922(10) 0.0161(5) Uani 1 1 d . . .
C22 C -0.1609(2) 0.04280(10) 0.63602(10) 0.0188(5) Uani 1 1 d . . .
C28 C 0.2565(2) 0.06589(12) 0.69197(10) 0.0239(5) Uani 1 1 d . . .
H28 H 0.2366 0.1017 0.6977 0.029 Uiso 1 1 calc R . .
C33 C 0.3053(2) 0.08928(11) 0.55036(11) 0.0250(6) Uani 1 1 d . . .
H33 H 0.3004 0.1261 0.5571 0.030 Uiso 1 1 calc R . .
C9 C 0.2686(2) 0.29302(10) 0.82831(11) 0.0192(5) Uani 1 1 d . . .
C2 C 0.1101(2) 0.22269(10) 0.57232(10) 0.0212(5) Uani 1 1 d . . .
H2 H 0.0902 0.2154 0.5324 0.025 Uiso 1 1 calc R . .
C16 C 0.1178(2) 0.42046(10) 0.89852(11) 0.0220(5) Uani 1 1 d . . .
H16 H 0.1452 0.4403 0.9311 0.026 Uiso 1 1 calc R . .
C27 C 0.1814(2) 0.02373(10) 0.67833(11) 0.0221(5) Uani 1 1 d . . .
C12 C 0.2313(2) 0.29306(10) 0.92874(11) 0.0239(5) Uani 1 1 d . . .
H12 H 0.1996 0.2849 0.9663 0.029 Uiso 1 1 calc R . .
C31 C 0.2474(2) -0.02342(11) 0.67311(12) 0.0287(6) Uani 1 1 d . . .
H31 H 0.2200 -0.0576 0.6640 0.034 Uiso 1 1 calc R . .
N1 N 0.08863(16) 0.20143(8) 0.67543(8) 0.0157(4) Uani 1 1 d . . .
C34 C 0.4048(2) 0.05917(11) 0.55048(11) 0.0260(6) Uani 1 1 d . . .
H34 H 0.4782 0.0721 0.5572 0.031 Uiso 1 1 calc R . .
C14 C 0.0932(2) 0.38803(10) 0.80443(11) 0.0196(5) Uani 1 1 d . . .
H14 H 0.1013 0.3823 0.7630 0.023 Uiso 1 1 calc R . .
C13 C 0.2008(2) 0.26985(10) 0.87381(11) 0.0219(5) Uani 1 1 d . . .
H13 H 0.1452 0.2436 0.8682 0.026 Uiso 1 1 calc R . .
C11 C 0.3171(2) 0.33035(11) 0.91817(11) 0.0254(6) Uani 1 1 d . . .
H11 H 0.3524 0.3516 0.9474 0.030 Uiso 1 1 calc R . .
C4 C 0.21240(19) 0.27189(9) 0.64490(10) 0.0172(5) Uani 1 1 d . . .
C7 C 0.3077(2) 0.31767(10) 0.72278(11) 0.0218(5) Uani 1 1 d . . .
H7 H 0.3587 0.3438 0.7361 0.026 Uiso 1 1 calc R . .
C20 C -0.3177(2) 0.10068(10) 0.64708(11) 0.0230(5) Uani 1 1 d . . .
H20 H -0.3940 0.1092 0.6404 0.028 Uiso 1 1 calc R . .
C21 C -0.2734(2) 0.05491(10) 0.62494(11) 0.0227(5) Uani 1 1 d . . .
H21 H -0.3185 0.0316 0.6023 0.027 Uiso 1 1 calc R . .
C35 C 0.3751(2) 0.00598(11) 0.53870(11) 0.0274(6) Uani 1 1 d . . .
H35 H 0.4252 -0.0230 0.5363 0.033 Uiso 1 1 calc R . .
C6 C 0.2876(2) 0.31170(10) 0.66367(11) 0.0209(5) Uani 1 1 d . . .
H6 H 0.3233 0.3339 0.6355 0.025 Uiso 1 1 calc R . .
C32 C 0.2147(2) 0.05529(11) 0.53857(11) 0.0259(6) Uani 1 1 d . . .
H32 H 0.1383 0.0652 0.5361 0.031 Uiso 1 1 calc R . .
C8 C 0.2523(2) 0.28462(9) 0.76452(10) 0.0183(5) Uani 1 1 d . . .
C17 C 0.0332(2) 0.38147(11) 0.90075(12) 0.0252(6) Uani 1 1 d . . .
H17 H -0.0062 0.3706 0.9352 0.030 Uiso 1 1 calc R . .
C36 C 0.2577(2) 0.00378(12) 0.53112(11) 0.0280(6) Uani 1 1 d . . .
H36 H 0.2152 -0.0269 0.5225 0.034 Uiso 1 1 calc R . .
C18 C 0.0174(2) 0.36138(11) 0.84251(12) 0.0248(6) Uani 1 1 d . . .
H18 H -0.0345 0.3349 0.8311 0.030 Uiso 1 1 calc R . .
C25 C 0.0050(2) -0.01003(10) 0.63155(12) 0.0249(6) Uani 1 1 d . . .
H25 H 0.0432 -0.0411 0.6197 0.030 Uiso 1 1 calc R . .
C30 C 0.3602(2) -0.00991(13) 0.68386(12) 0.0324(7) Uani 1 1 d . . .
H30 H 0.4216 -0.0336 0.6834 0.039 Uiso 1 1 calc R . .
C29 C 0.3664(2) 0.04465(13) 0.69541(11) 0.0304(6) Uani 1 1 d . . .
H29 H 0.4326 0.0639 0.7040 0.036 Uiso 1 1 calc R . .
Cl1B Cl 0.56713(13) 0.19071(10) 0.55440(11) 0.0227(6) Uiso 0.531(9) 1 d PD A 1
Cl2 Cl 0.45452(9) 0.19410(4) 0.66988(4) 0.0609(3) Uani 1 1 d . A .
C1S C 0.4824(3) 0.22541(13) 0.60256(14) 0.0428(8) Uani 1 1 d D . .
H1S1 H 0.4104 0.2326 0.5825 0.051 Uiso 1 1 calc R A 1
H1S2 H 0.5181 0.2598 0.6110 0.051 Uiso 1 1 calc R A 1
Cl1A Cl 0.5262(9) 0.18742(11) 0.54703(12) 0.0865(19) Uani 0.469(9) 1 d PD A 2
F1 F 0.40400(14) 0.30914(6) 0.51096(8) 0.0354(4) Uani 1 1 d . . .
F2 F 0.44315(16) 0.38836(7) 0.46833(7) 0.0412(4) Uani 1 1 d . . .
F3 F 0.42733(17) 0.38156(7) 0.56780(7) 0.0439(5) Uani 1 1 d . . .
F4 F 0.27303(15) 0.37336(7) 0.51105(10) 0.0481(5) Uani 1 1 d . . .
B1 B 0.3861(2) 0.36346(11) 0.51353(12) 0.0172(5) 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'
N N 0.0061 0.0033 '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'
Cd Cd -0.8075 1.2024 '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'
F F 0.0171 0.0103 '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
_geom_angle_publ_flag
N1 Cd1 N1 121.97(10) 4_556 . ?
N1 Cd1 N4 105.15(7) 4_556 . ?
N1 Cd1 N4 95.31(7) . . ?
N1 Cd1 N4 95.31(7) 4_556 4_556 ?
N1 Cd1 N4 105.15(7) . 4_556 ?
N4 Cd1 N4 137.21(10) . 4_556 ?
N1 Cd1 N3 147.81(6) 4_556 . ?
N1 Cd1 N3 86.94(6) . . ?
N4 Cd1 N3 53.97(6) . . ?
N4 Cd1 N3 89.53(6) 4_556 . ?
N1 Cd1 N3 86.94(6) 4_556 4_556 ?
N1 Cd1 N3 147.81(6) . 4_556 ?
N4 Cd1 N3 89.53(6) . 4_556 ?
N4 Cd1 N3 53.97(6) 4_556 4_556 ?
N3 Cd1 N3 70.36(8) . 4_556 ?
C9 Fe1 C10 41.57(10) . . ?
C9 Fe1 C14 106.10(10) . . ?
C10 Fe1 C14 119.18(10) . . ?
C9 Fe1 C18 118.22(11) . . ?
C10 Fe1 C18 153.81(11) . . ?
C14 Fe1 C18 40.79(10) . . ?
C9 Fe1 C17 153.61(11) . . ?
C10 Fe1 C17 163.87(11) . . ?
C14 Fe1 C17 68.48(10) . . ?
C18 Fe1 C17 40.78(11) . . ?
C9 Fe1 C13 41.36(10) . . ?
C10 Fe1 C13 69.34(11) . . ?
C14 Fe1 C13 125.24(10) . . ?
C18 Fe1 C13 106.62(11) . . ?
C17 Fe1 C13 119.35(11) . . ?
C9 Fe1 C15 125.31(10) . . ?
C10 Fe1 C15 107.64(10) . . ?
C14 Fe1 C15 40.36(10) . . ?
C18 Fe1 C15 68.22(10) . . ?
C17 Fe1 C15 68.18(10) . . ?
C13 Fe1 C15 162.86(10) . . ?
C9 Fe1 C11 69.20(10) . . ?
C10 Fe1 C11 40.89(10) . . ?
C14 Fe1 C11 154.77(11) . . ?
C18 Fe1 C11 163.55(11) . . ?
C17 Fe1 C11 126.69(11) . . ?
C13 Fe1 C11 68.47(11) . . ?
C15 Fe1 C11 121.01(11) . . ?
C9 Fe1 C16 163.53(10) . . ?
C10 Fe1 C16 126.31(11) . . ?
C14 Fe1 C16 68.35(10) . . ?
C18 Fe1 C16 68.43(11) . . ?
C17 Fe1 C16 40.52(11) . . ?
C13 Fe1 C16 154.44(10) . . ?
C15 Fe1 C16 40.65(10) . . ?
C11 Fe1 C16 108.80(10) . . ?
C9 Fe1 C12 68.91(10) . . ?
C10 Fe1 C12 68.59(11) . . ?
C14 Fe1 C12 163.02(10) . . ?
C18 Fe1 C12 126.01(11) . . ?
C17 Fe1 C12 108.35(11) . . ?
C13 Fe1 C12 40.52(10) . . ?
C15 Fe1 C12 155.54(10) . . ?
C11 Fe1 C12 40.31(11) . . ?
C16 Fe1 C12 120.85(10) . . ?
C27 Fe2 C31 41.60(10) . . ?
C27 Fe2 C35 151.91(12) . . ?
C31 Fe2 C35 117.78(11) . . ?
C27 Fe2 C28 41.29(11) . . ?
C31 Fe2 C28 69.32(12) . . ?
C35 Fe2 C28 165.71(11) . . ?
C27 Fe2 C36 117.74(11) . . ?
C31 Fe2 C36 107.38(12) . . ?
C35 Fe2 C36 40.67(11) . . ?
C28 Fe2 C36 152.22(11) . . ?
C27 Fe2 C34 165.39(11) . . ?
C31 Fe2 C34 152.11(11) . . ?
C35 Fe2 C34 40.86(11) . . ?
C28 Fe2 C34 127.50(11) . . ?
C36 Fe2 C34 68.40(11) . . ?
C27 Fe2 C33 127.21(10) . . ?
C31 Fe2 C33 165.63(11) . . ?
C35 Fe2 C33 68.29(11) . . ?
C28 Fe2 C33 107.99(11) . . ?
C36 Fe2 C33 68.02(11) . . ?
C34 Fe2 C33 40.49(11) . . ?
C27 Fe2 C32 107.18(10) . . ?
C31 Fe2 C32 127.53(12) . . ?
C35 Fe2 C32 68.32(11) . . ?
C28 Fe2 C32 118.45(11) . . ?
C36 Fe2 C32 40.51(11) . . ?
C34 Fe2 C32 68.18(10) . . ?
C33 Fe2 C32 40.32(11) . . ?
C27 Fe2 C30 68.95(10) . . ?
C31 Fe2 C30 40.54(12) . . ?
C35 Fe2 C30 108.14(11) . . ?
C28 Fe2 C30 68.47(11) . . ?
C36 Fe2 C30 127.85(12) . . ?
C34 Fe2 C30 118.99(11) . . ?
C33 Fe2 C30 152.87(12) . . ?
C32 Fe2 C30 165.56(13) . . ?
C27 Fe2 C29 68.94(11) . . ?
C31 Fe2 C29 68.43(12) . . ?
C35 Fe2 C29 127.91(11) . . ?
C28 Fe2 C29 40.73(10) . . ?
C36 Fe2 C29 165.63(12) . . ?
C34 Fe2 C29 108.45(11) . . ?
C33 Fe2 C29 119.36(12) . . ?
C32 Fe2 C29 152.77(12) . . ?
C30 Fe2 C29 40.27(12) . . ?
C26 N3 C23 117.7(2) . . ?
C26 N3 Cd1 152.27(16) . . ?
C23 N3 Cd1 89.03(14) . . ?
N4 C19 C20 122.8(2) . . ?
N3 C26 C25 122.1(2) . . ?
N3 C26 C27 117.4(2) . . ?
C25 C26 C27 120.5(2) . . ?
C25 C24 C22 119.6(2) . . ?
C19 N4 C23 118.5(2) . . ?
C19 N4 Cd1 137.85(17) . . ?
C23 N4 Cd1 103.04(14) . . ?
C8 N2 C5 117.6(2) . . ?
N1 C1 C2 123.3(2) . . ?
N2 C5 N1 115.1(2) . . ?
N2 C5 C4 123.7(2) . . ?
N1 C5 C4 121.1(2) . . ?
C11 C10 C9 107.6(2) . . ?
C11 C10 Fe1 70.21(14) . . ?
C9 C10 Fe1 68.81(14) . . ?
C14 C15 C16 108.2(2) . . ?
C14 C15 Fe1 69.33(14) . . ?
C16 C15 Fe1 69.73(14) . . ?
C2 C3 C4 119.1(2) . . ?
N4 C23 N3 113.4(2) . . ?
N4 C23 C22 122.4(2) . . ?
N3 C23 C22 124.2(2) . . ?
C21 C22 C23 117.6(2) . . ?
C21 C22 C24 126.0(2) . . ?
C23 C22 C24 116.4(2) . . ?
C29 C28 C27 108.0(3) . . ?
C29 C28 Fe2 70.34(15) . . ?
C27 C28 Fe2 69.01(14) . . ?
C32 C33 C34 108.4(2) . . ?
C32 C33 Fe2 69.87(15) . . ?
C34 C33 Fe2 69.56(15) . . ?
C13 C9 C10 107.5(2) . . ?
C13 C9 C8 124.5(2) . . ?
C10 C9 C8 127.4(2) . . ?
C13 C9 Fe1 70.09(14) . . ?
C10 C9 Fe1 69.62(14) . . ?
C8 C9 Fe1 118.84(17) . . ?
C3 C2 C1 119.3(2) . . ?
C17 C16 C15 107.6(2) . . ?
C17 C16 Fe1 69.40(15) . . ?
C15 C16 Fe1 69.63(14) . . ?
C28 C27 C31 107.2(2) . . ?
C28 C27 C26 125.6(2) . . ?
C31 C27 C26 126.8(3) . . ?
C28 C27 Fe2 69.70(14) . . ?
C31 C27 Fe2 69.29(14) . . ?
C26 C27 Fe2 120.28(17) . . ?
C11 C12 C13 108.5(2) . . ?
C11 C12 Fe1 69.46(14) . . ?
C13 C12 Fe1 69.07(14) . . ?
C30 C31 C27 107.9(3) . . ?
C30 C31 Fe2 70.52(16) . . ?
C27 C31 Fe2 69.10(14) . . ?
C1 N1 C5 118.7(2) . . ?
C1 N1 Cd1 122.26(16) . . ?
C5 N1 Cd1 118.82(15) . . ?
C33 C34 C35 107.6(2) . . ?
C33 C34 Fe2 69.94(14) . . ?
C35 C34 Fe2 69.22(14) . . ?
C15 C14 C18 108.3(2) . . ?
C15 C14 Fe1 70.31(13) . . ?
C18 C14 Fe1 69.74(14) . . ?
C12 C13 C9 107.9(2) . . ?
C12 C13 Fe1 70.42(14) . . ?
C9 C13 Fe1 68.55(14) . . ?
C12 C11 C10 108.4(2) . . ?
C12 C11 Fe1 70.23(14) . . ?
C10 C11 Fe1 68.90(14) . . ?
C3 C4 C5 118.6(2) . . ?
C3 C4 C6 124.2(2) . . ?
C5 C4 C6 117.2(2) . . ?
C6 C7 C8 119.9(2) . . ?
C21 C20 C19 119.3(2) . . ?
C20 C21 C22 119.4(2) . . ?
C36 C35 C34 108.0(2) . . ?
C36 C35 Fe2 70.02(14) . . ?
C34 C35 Fe2 69.92(14) . . ?
C7 C6 C4 118.9(2) . . ?
C33 C32 C36 108.0(2) . . ?
C33 C32 Fe2 69.81(15) . . ?
C36 C32 Fe2 69.52(15) . . ?
N2 C8 C7 122.7(2) . . ?
N2 C8 C9 117.3(2) . . ?
C7 C8 C9 120.0(2) . . ?
C16 C17 C18 108.2(2) . . ?
C16 C17 Fe1 70.08(14) . . ?
C18 C17 Fe1 69.55(14) . . ?
C32 C36 C35 108.0(2) . . ?
C32 C36 Fe2 69.97(15) . . ?
C35 C36 Fe2 69.31(15) . . ?
C14 C18 C17 107.6(2) . . ?
C14 C18 Fe1 69.47(13) . . ?
C17 C18 Fe1 69.67(14) . . ?
C24 C25 C26 120.0(2) . . ?
C29 C30 C31 108.7(2) . . ?
C29 C30 Fe2 70.05(15) . . ?
C31 C30 Fe2 68.95(15) . . ?
C30 C29 C28 108.2(3) . . ?
C30 C29 Fe2 69.68(16) . . ?
C28 C29 Fe2 68.92(14) . . ?
Cl1A C1S Cl1B 17.6(3) . . ?
Cl1A C1S Cl2 116.8(2) . . ?
Cl1B C1S Cl2 115.2(2) . . ?
F4 B1 F2 111.8(2) . . ?
F4 B1 F1 109.2(2) . . ?
F2 B1 F1 110.2(2) . . ?
F4 B1 F3 108.8(2) . . ?
F2 B1 F3 108.8(2) . . ?
F1 B1 F3 107.9(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N1 2.2734(19) 4_556 ?
Cd1 N1 2.2734(19) . ?
Cd1 N4 2.3297(19) . ?
Cd1 N4 2.3297(19) 4_556 ?
Cd1 N3 2.639(2) . ?
Cd1 N3 2.639(2) 4_556 ?
Fe1 C9 2.021(2) . ?
Fe1 C10 2.032(2) . ?
Fe1 C14 2.036(2) . ?
Fe1 C18 2.040(2) . ?
Fe1 C17 2.041(3) . ?
Fe1 C13 2.041(3) . ?
Fe1 C15 2.049(2) . ?
Fe1 C11 2.049(2) . ?
Fe1 C16 2.050(2) . ?
Fe1 C12 2.059(2) . ?
Fe2 C27 2.025(2) . ?
Fe2 C31 2.027(3) . ?
Fe2 C35 2.032(2) . ?
Fe2 C28 2.034(2) . ?
Fe2 C36 2.041(3) . ?
Fe2 C34 2.041(2) . ?
Fe2 C33 2.046(3) . ?
Fe2 C32 2.047(2) . ?
Fe2 C30 2.048(3) . ?
Fe2 C29 2.053(3) . ?
N3 C26 1.325(3) . ?
N3 C23 1.361(3) . ?
C19 N4 1.325(3) . ?
C19 C20 1.397(3) . ?
C26 C25 1.427(4) . ?
C26 C27 1.463(3) . ?
C24 C25 1.354(4) . ?
C24 C22 1.419(4) . ?
N4 C23 1.356(3) . ?
N2 C8 1.326(3) . ?
N2 C5 1.358(3) . ?
C1 N1 1.330(3) . ?
C1 C2 1.398(3) . ?
C5 N1 1.365(3) . ?
C5 C4 1.416(3) . ?
C10 C11 1.426(4) . ?
C10 C9 1.438(3) . ?
C15 C14 1.409(3) . ?
C15 C16 1.424(3) . ?
C3 C2 1.367(3) . ?
C3 C4 1.412(3) . ?
C23 C22 1.408(3) . ?
C22 C21 1.402(3) . ?
C28 C29 1.422(4) . ?
C28 C27 1.431(4) . ?
C33 C32 1.410(4) . ?
C33 C34 1.414(4) . ?
C9 C13 1.435(4) . ?
C9 C8 1.468(3) . ?
C16 C17 1.417(4) . ?
C27 C31 1.439(4) . ?
C12 C11 1.416(4) . ?
C12 C13 1.420(3) . ?
C31 C30 1.412(4) . ?
C34 C35 1.422(4) . ?
C14 C18 1.420(4) . ?
C4 C6 1.417(3) . ?
C7 C6 1.363(4) . ?
C7 C8 1.425(3) . ?
C20 C21 1.371(4) . ?
C35 C36 1.415(4) . ?
C32 C36 1.415(4) . ?
C17 C18 1.422(4) . ?
C30 C29 1.412(4) . ?
Cl1B C1S 1.727(4) . ?
Cl2 C1S 1.746(3) . ?
C1S Cl1A 1.665(5) . ?
F1 B1 1.397(3) . ?
F2 B1 1.380(3) . ?
F3 B1 1.397(3) . ?
F4 B1 1.376(3) . ?
