#------------------------------------------------------------------------------
#$Date: 2016-03-25 08:49:35 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179709 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/12/7001293.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_7001293
loop_
_publ_author_name
'Visvaganesan, Kusalendiran'
'Suresh, Eringathodi'
'Palaniandavar, Mallayan'
_publ_section_title
;
 Highly selective hydroxylation of alkanes catalyzed by
 (μ-oxo)bis(μ-carboxylato)-bridged diiron(iii) complexes: involvement
 of mononuclear iron(iii) species in catalysis
;
_journal_issue                   19
_journal_name_full               'Dalton Transactions'
_journal_page_first              3814
_journal_page_last               3823
_journal_paper_doi               10.1039/b901508f
_journal_year                    2009
_chemical_formula_sum            'C46 H52 Cl2 Fe2 N6 O13'
_chemical_formula_weight         1079.54
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 103.900(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.2855(17)
_cell_length_b                   19.283(3)
_cell_length_c                   21.682(3)
_cell_measurement_temperature    293(2)
_cell_volume                     4986.1(12)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.905
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device_type  'BRUKER SAMRT APEX CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA-PHI SCAN'
_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  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0749
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            29731
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.757
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            BROWN
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATES
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     626
_refine_ls_number_reflns         11534
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1241
_refine_ls_R_factor_gt           0.0667
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0881P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1523
_refine_ls_wR_factor_ref         0.1778
_reflns_number_gt                6587
_reflns_number_total             11534
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b901508f.txt
_cod_data_source_block           12mpkvm
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0881P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0881P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4986.2(12)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7001293
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O7 O 0.0864(5) 0.2309(2) 1.0022(2) 0.168(2) Uani 1 d . . .
Fe1 Fe 0.39665(4) 0.07299(3) 0.19516(2) 0.04419(16) Uani 1 d . . .
Fe2 Fe 0.57141(4) 0.00513(3) 0.30544(2) 0.04489(17) Uani 1 d . . .
Cl1 Cl 0.00931(12) 0.20245(8) 0.94965(7) 0.0890(4) Uani 1 d . . .
O3 O 0.5191(2) -0.07898(13) 0.25128(12) 0.0532(6) Uani 1 d . . .
C33 C 0.4601(3) -0.0786(2) 0.19451(17) 0.0466(9) Uani 1 d . . .
O1 O 0.4504(2) 0.05929(13) 0.27877(11) 0.0498(6) Uani 1 d . . .
O4 O 0.66007(19) 0.03879(14) 0.24250(11) 0.0495(6) Uani 1 d . . .
O2 O 0.4221(2) -0.02377(13) 0.16433(11) 0.0524(6) Uani 1 d . . .
N2 N 0.3121(2) 0.10442(16) 0.09325(13) 0.0445(7) Uani 1 d . . .
N6 N 0.5126(2) -0.04076(17) 0.38118(13) 0.0495(8) Uani 1 d . . .
O5 O 0.54067(19) 0.10649(13) 0.17447(11) 0.0501(6) Uani 1 d . . .
N5 N 0.7162(2) -0.06663(16) 0.35480(14) 0.0489(7) Uani 1 d . . .
N4 N 0.6768(3) 0.07321(17) 0.36932(14) 0.0500(8) Uani 1 d . . .
N1 N 0.3423(2) 0.17662(16) 0.20344(14) 0.0507(8) Uani 1 d . . .
C40 C 0.6385(3) 0.08521(19) 0.20043(16) 0.0430(8) Uani 1 d . . .
C41 C 0.7343(3) 0.11700(19) 0.18001(16) 0.0445(8) Uani 1 d . . .
N3 N 0.2291(2) 0.03600(17) 0.18411(15) 0.0500(8) Uani 1 d . . .
C8 C 0.1581(3) 0.0423(2) 0.12736(18) 0.0495(9) Uani 1 d . . .
C34 C 0.4343(3) -0.1460(2) 0.16199(17) 0.0488(9) Uani 1 d . . .
C21 C 0.7700(3) 0.0483(2) 0.40722(17) 0.0504(9) Uani 1 d . . .
C6 C 0.3349(3) 0.1799(2) 0.09185(17) 0.0530(10) Uani 1 d . . .
H6A H 0.2876 0.2002 0.0538 0.064 Uiso 1 calc R . .
H6B H 0.4125 0.1872 0.0907 0.064 Uiso 1 calc R . .
C46 C 0.8424(3) 0.1084(2) 0.2165(2) 0.0641(11) Uani 1 d . . .
H46 H 0.8547 0.0833 0.2542 0.077 Uiso 1 calc R . .
C13 C 0.3591(3) 0.0646(2) 0.04690(16) 0.0561(10) Uani 1 d . . .
H13A H 0.3390 0.0162 0.0498 0.067 Uiso 1 calc R . .
H13B H 0.4402 0.0675 0.0602 0.067 Uiso 1 calc R . .
C42 C 0.7183(3) 0.1544(2) 0.12445(18) 0.0573(10) Uani 1 d . . .
H42 H 0.6460 0.1607 0.0994 0.069 Uiso 1 calc R . .
C5 C 0.3124(3) 0.2140(2) 0.14925(19) 0.0565(10) Uani 1 d . . .
C23 C 0.6574(3) -0.1241(2) 0.37910(19) 0.0565(10) Uani 1 d . . .
H23A H 0.7113 -0.1507 0.4102 0.068 Uiso 1 calc R . .
H23B H 0.6238 -0.1548 0.3443 0.068 Uiso 1 calc R . .
C35 C 0.3457(3) -0.1524(2) 0.10888(19) 0.0629(11) Uani 1 d . . .
H35 H 0.3018 -0.1139 0.0936 0.075 Uiso 1 calc R . .
C28 C 0.4268(3) -0.0172(2) 0.40285(19) 0.0590(11) Uani 1 d . . .
H28 H 0.3882 0.0217 0.3839 0.071 Uiso 1 calc R . .
C39 C 0.4989(4) -0.2039(2) 0.1833(2) 0.0693(12) Uani 1 d . . .
H39 H 0.5582 -0.2011 0.2191 0.083 Uiso 1 calc R . .
C29 C 0.7789(3) -0.0933(2) 0.30825(19) 0.0558(10) Uani 1 d . . .
H29A H 0.8337 -0.0585 0.3042 0.067 Uiso 1 calc R . .
H29B H 0.7260 -0.0970 0.2672 0.067 Uiso 1 calc R . .
C43 C 0.8077(4) 0.1824(3) 0.1056(2) 0.0736(13) Uani 1 d . . .
H43 H 0.7956 0.2070 0.0677 0.088 Uiso 1 calc R . .
C24 C 0.5686(3) -0.0972(2) 0.40895(18) 0.0550(10) Uani 1 d . . .
C4 C 0.2651(4) 0.2783(3) 0.1482(2) 0.0821(15) Uani 1 d . . .
H4 H 0.2448 0.3033 0.1105 0.099 Uiso 1 calc R . .
O6 O -0.0556(3) 0.2561(2) 0.91688(18) 0.1171(14) Uani 1 d . . .
C1 C 0.3266(4) 0.2048(2) 0.2575(2) 0.0687(12) Uani 1 d . . .
H1 H 0.3484 0.1797 0.2951 0.082 Uiso 1 calc R . .
C44 C 0.9140(4) 0.1746(3) 0.1420(3) 0.0798(14) Uani 1 d . . .
H44 H 0.9742 0.1946 0.1295 0.096 Uiso 1 calc R . .
C30 C 0.8401(4) -0.1628(2) 0.3218(2) 0.0732(13) Uani 1 d . . .
H30 H 0.7843 -0.1983 0.3245 0.088 Uiso 1 calc R . .
C17 C 0.6581(4) 0.1420(2) 0.3685(2) 0.0668(12) Uani 1 d . . .
H17 H 0.5924 0.1594 0.3424 0.080 Uiso 1 calc R . .
C25 C 0.5392(4) -0.1302(2) 0.4591(2) 0.0693(12) Uani 1 d . . .
H25 H 0.5788 -0.1688 0.4780 0.083 Uiso 1 calc R . .
C26 C 0.4508(4) -0.1050(3) 0.4806(2) 0.0782(14) Uani 1 d . . .
H26 H 0.4301 -0.1264 0.5145 0.094 Uiso 1 calc R . .
C19 C 0.8273(4) 0.1601(3) 0.4449(3) 0.0897(16) Uani 1 d . . .
H19 H 0.8776 0.1896 0.4714 0.108 Uiso 1 calc R . .
C20 C 0.8476(4) 0.0915(3) 0.4460(2) 0.0747(13) Uani 1 d . . .
H20 H 0.9124 0.0733 0.4724 0.090 Uiso 1 calc R . .
C14 C 0.3235(4) 0.0862(3) -0.02348(19) 0.0720(13) Uani 1 d . . .
H14 H 0.2518 0.1108 -0.0305 0.086 Uiso 1 calc R . .
C22 C 0.7900(4) -0.0281(2) 0.4089(2) 0.0652(11) Uani 1 d . . .
H22A H 0.7781 -0.0464 0.4485 0.078 Uiso 1 calc R . .
H22B H 0.8677 -0.0365 0.4086 0.078 Uiso 1 calc R . .
C3 C 0.2479(5) 0.3058(3) 0.2042(3) 0.1035(19) Uani 1 d . . .
H3 H 0.2146 0.3491 0.2042 0.124 Uiso 1 calc R . .
C12 C 0.2010(4) -0.0039(2) 0.2278(2) 0.0699(12) Uani 1 d . . .
H12 H 0.2512 -0.0087 0.2672 0.084 Uiso 1 calc R . .
C9 C 0.0573(4) 0.0081(3) 0.1122(2) 0.0737(13) Uani 1 d . . .
H9 H 0.0089 0.0128 0.0722 0.088 Uiso 1 calc R . .
C27 C 0.3931(4) -0.0484(3) 0.4523(2) 0.0704(13) Uani 1 d . . .
H27 H 0.3322 -0.0313 0.4661 0.084 Uiso 1 calc R . .
C18 C 0.7321(4) 0.1867(3) 0.4046(2) 0.0828(14) Uani 1 d . . .
H18 H 0.7189 0.2343 0.4022 0.099 Uiso 1 calc R . .
C31 C 0.8871(5) -0.1798(3) 0.2644(3) 0.111(2) Uani 1 d . . .
H31A H 0.9455 -0.1475 0.2623 0.167 Uiso 1 calc R . .
H31B H 0.8282 -0.1764 0.2263 0.167 Uiso 1 calc R . .
H31C H 0.9169 -0.2260 0.2685 0.167 Uiso 1 calc R . .
C15 C 0.4074(6) 0.1333(4) -0.0422(3) 0.129(2) Uani 1 d . . .
H15A H 0.4767 0.1088 -0.0386 0.193 Uiso 1 calc R . .
H15B H 0.4201 0.1729 -0.0146 0.193 Uiso 1 calc R . .
H15C H 0.3791 0.1483 -0.0853 0.193 Uiso 1 calc R . .
C2 C 0.2802(4) 0.2687(3) 0.2592(2) 0.0923(17) Uani 1 d . . .
H2 H 0.2707 0.2868 0.2973 0.111 Uiso 1 calc R . .
C11 C 0.1005(5) -0.0381(3) 0.2166(3) 0.0938(17) Uani 1 d . . .
H11 H 0.0809 -0.0640 0.2485 0.113 Uiso 1 calc R . .
C10 C 0.0297(5) -0.0334(3) 0.1578(3) 0.0990(18) Uani 1 d . . .
H10 H -0.0372 -0.0582 0.1485 0.119 Uiso 1 calc R . .
C45 C 0.9314(4) 0.1367(3) 0.1976(2) 0.0794(14) Uani 1 d . . .
H45 H 1.0038 0.1303 0.2222 0.095 Uiso 1 calc R . .
C36 C 0.3225(5) -0.2146(3) 0.0789(2) 0.0898(16) Uani 1 d . . .
H36 H 0.2623 -0.2185 0.0437 0.108 Uiso 1 calc R . .
C32 C 0.9317(4) -0.1657(3) 0.3832(3) 0.0991(18) Uani 1 d . . .
H32A H 0.9668 -0.2105 0.3872 0.149 Uiso 1 calc R . .
H32B H 0.8992 -0.1579 0.4187 0.149 Uiso 1 calc R . .
H32C H 0.9866 -0.1305 0.3824 0.149 Uiso 1 calc R . .
O9 O -0.0530(4) 0.1493(3) 0.9682(3) 0.1487(18) Uani 1 d . . .
C38 C 0.4751(5) -0.2658(3) 0.1511(3) 0.0939(17) Uani 1 d . . .
H38 H 0.5202 -0.3043 0.1646 0.113 Uiso 1 calc R . .
O8 O 0.0736(4) 0.1719(3) 0.9131(3) 0.180(3) Uani 1 d . . .
Cl2 Cl 0.39000(11) 0.52702(8) 0.11845(7) 0.0855(4) Uani 1 d . . .
O10 O 0.3592(3) 0.4572(2) 0.1286(2) 0.1223(14) Uani 1 d . . .
O12 O 0.4971(3) 0.5430(3) 0.1542(2) 0.1321(16) Uani 1 d . . .
O11 O 0.3834(5) 0.5407(4) 0.0566(2) 0.183(3) Uani 1 d . . .
O13 O 0.3139(4) 0.5701(3) 0.1403(3) 0.162(2) Uani 1 d . . .
C7 C 0.1889(3) 0.0928(2) 0.08184(19) 0.0612(11) Uani 1 d . . .
H7A H 0.1607 0.0758 0.0389 0.073 Uiso 1 calc R . .
H7B H 0.1525 0.1368 0.0853 0.073 Uiso 1 calc R . .
C37 C 0.3869(6) -0.2714(3) 0.1002(3) 0.0991(18) Uani 1 d . . .
H37 H 0.3703 -0.3138 0.0798 0.119 Uiso 1 calc R . .
C16 C 0.3069(6) 0.0221(3) -0.0653(3) 0.131(3) Uani 1 d . . .
H16A H 0.2823 0.0357 -0.1090 0.196 Uiso 1 calc R . .
H16B H 0.2514 -0.0073 -0.0542 0.196 Uiso 1 calc R . .
H16C H 0.3765 -0.0027 -0.0590 0.196 Uiso 1 calc R . .
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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 '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
O1 Fe1 O2 98.57(11) . . ?
O1 Fe1 O5 98.13(10) . . ?
O2 Fe1 O5 90.48(11) . . ?
O1 Fe1 N1 95.73(12) . . ?
O2 Fe1 N1 165.12(10) . . ?
O5 Fe1 N1 91.58(11) . . ?
O1 Fe1 N3 100.07(11) . . ?
O2 Fe1 N3 82.93(11) . . ?
O5 Fe1 N3 161.37(11) . . ?
N1 Fe1 N3 90.54(12) . . ?
O1 Fe1 N2 170.90(11) . . ?
O2 Fe1 N2 89.75(10) . . ?
O5 Fe1 N2 85.41(10) . . ?
N1 Fe1 N2 75.73(11) . . ?
N3 Fe1 N2 77.18(11) . . ?
O1 Fe2 O3 99.04(11) . . ?
O1 Fe2 O4 97.65(10) . . ?
O3 Fe2 O4 90.74(11) . . ?
O1 Fe2 N4 100.35(12) . . ?
O3 Fe2 N4 160.45(11) . . ?
O4 Fe2 N4 84.23(11) . . ?
O1 Fe2 N6 94.69(11) . . ?
O3 Fe2 N6 89.73(11) . . ?
O4 Fe2 N6 167.42(10) . . ?
N4 Fe2 N6 91.18(12) . . ?
O1 Fe2 N5 170.47(11) . . ?
O3 Fe2 N5 83.67(10) . . ?
O4 Fe2 N5 91.43(10) . . ?
N4 Fe2 N5 77.61(12) . . ?
N6 Fe2 N5 76.13(11) . . ?
O8 Cl1 O6 111.2(4) . . ?
O8 Cl1 O9 106.4(4) . . ?
O6 Cl1 O9 113.9(3) . . ?
O8 Cl1 O7 105.3(4) . . ?
O6 Cl1 O7 108.4(3) . . ?
O9 Cl1 O7 111.2(4) . . ?
C33 O3 Fe2 126.0(2) . . ?
O3 C33 O2 123.8(4) . . ?
O3 C33 C34 117.8(3) . . ?
O2 C33 C34 118.4(3) . . ?
Fe1 O1 Fe2 119.11(13) . . ?
C40 O4 Fe2 130.9(2) . . ?
C33 O2 Fe1 131.4(2) . . ?
C6 N2 C13 112.7(3) . . ?
C6 N2 C7 109.5(3) . . ?
C13 N2 C7 110.7(3) . . ?
C6 N2 Fe1 103.6(2) . . ?
C13 N2 Fe1 110.8(2) . . ?
C7 N2 Fe1 109.2(2) . . ?
C28 N6 C24 118.6(3) . . ?
C28 N6 Fe2 124.9(3) . . ?
C24 N6 Fe2 116.5(2) . . ?
C40 O5 Fe1 125.6(2) . . ?
C23 N5 C22 110.3(3) . . ?
C23 N5 C29 110.7(3) . . ?
C22 N5 C29 112.7(3) . . ?
C23 N5 Fe2 103.0(2) . . ?
C22 N5 Fe2 108.7(2) . . ?
C29 N5 Fe2 110.9(2) . . ?
C21 N4 C17 118.9(4) . . ?
C21 N4 Fe2 118.8(3) . . ?
C17 N4 Fe2 121.9(3) . . ?
C1 N1 C5 118.4(4) . . ?
C1 N1 Fe1 124.5(3) . . ?
C5 N1 Fe1 116.9(2) . . ?
O4 C40 O5 124.3(3) . . ?
O4 C40 C41 117.7(3) . . ?
O5 C40 C41 118.0(3) . . ?
C42 C41 C46 118.6(4) . . ?
C42 C41 C40 121.3(3) . . ?
C46 C41 C40 120.0(3) . . ?
C12 N3 C8 119.2(3) . . ?
C12 N3 Fe1 121.4(3) . . ?
C8 N3 Fe1 118.2(2) . . ?
N3 C8 C9 122.1(4) . . ?
N3 C8 C7 117.0(3) . . ?
C9 C8 C7 120.7(4) . . ?
C39 C34 C35 118.5(4) . . ?
C39 C34 C33 120.7(4) . . ?
C35 C34 C33 120.8(4) . . ?
N4 C21 C20 121.5(4) . . ?
N4 C21 C22 119.0(3) . . ?
C20 C21 C22 119.5(4) . . ?
N2 C6 C5 110.0(3) . . ?
N2 C6 H6A 109.7 . . ?
C5 C6 H6A 109.7 . . ?
N2 C6 H6B 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C45 C46 C41 120.4(4) . . ?
C45 C46 H46 119.8 . . ?
C41 C46 H46 119.8 . . ?
N2 C13 C14 117.8(3) . . ?
N2 C13 H13A 107.9 . . ?
C14 C13 H13A 107.9 . . ?
N2 C13 H13B 107.9 . . ?
C14 C13 H13B 107.9 . . ?
H13A C13 H13B 107.2 . . ?
C43 C42 C41 120.7(4) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
N1 C5 C4 121.6(4) . . ?
N1 C5 C6 115.1(3) . . ?
C4 C5 C6 123.4(4) . . ?
N5 C23 C24 111.4(3) . . ?
N5 C23 H23A 109.4 . . ?
C24 C23 H23A 109.4 . . ?
N5 C23 H23B 109.4 . . ?
C24 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C36 C35 C34 120.5(4) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
N6 C28 C27 122.5(4) . . ?
N6 C28 H28 118.7 . . ?
C27 C28 H28 118.7 . . ?
C38 C39 C34 119.7(4) . . ?
C38 C39 H39 120.2 . . ?
C34 C39 H39 120.2 . . ?
N5 C29 C30 118.6(3) . . ?
N5 C29 H29A 107.7 . . ?
C30 C29 H29A 107.7 . . ?
N5 C29 H29B 107.7 . . ?
C30 C29 H29B 107.7 . . ?
H29A C29 H29B 107.1 . . ?
C44 C43 C42 120.6(4) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
N6 C24 C25 121.4(4) . . ?
N6 C24 C23 115.8(3) . . ?
C25 C24 C23 122.7(4) . . ?
C5 C4 C3 119.1(5) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
N1 C1 C2 122.5(4) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C43 C44 C45 119.3(4) . . ?
C43 C44 H44 120.3 . . ?
C45 C44 H44 120.3 . . ?
C32 C30 C31 111.1(4) . . ?
C32 C30 C29 115.2(4) . . ?
C31 C30 C29 107.1(4) . . ?
C32 C30 H30 107.7 . . ?
C31 C30 H30 107.7 . . ?
C29 C30 H30 107.7 . . ?
N4 C17 C18 122.1(4) . . ?
N4 C17 H17 119.0 . . ?
C18 C17 H17 119.0 . . ?
C26 C25 C24 118.9(4) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
C27 C26 C25 120.0(4) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C20 C19 C18 120.2(5) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 118.9(4) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 H20 120.6 . . ?
C15 C14 C16 109.6(5) . . ?
C15 C14 C13 112.4(4) . . ?
C16 C14 C13 109.7(4) . . ?
C15 C14 H14 108.4 . . ?
C16 C14 H14 108.4 . . ?
C13 C14 H14 108.4 . . ?
C21 C22 N5 113.9(3) . . ?
C21 C22 H22A 108.8 . . ?
N5 C22 H22A 108.8 . . ?
C21 C22 H22B 108.8 . . ?
N5 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
C2 C3 C4 119.4(5) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
N3 C12 C11 122.0(5) . . ?
N3 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C8 C9 C10 118.1(5) . . ?
C8 C9 H9 121.0 . . ?
C10 C9 H9 121.0 . . ?
C26 C27 C28 118.6(4) . . ?
C26 C27 H27 120.7 . . ?
C28 C27 H27 120.7 . . ?
C17 C18 C19 118.4(5) . . ?
C17 C18 H18 120.8 . . ?
C19 C18 H18 120.8 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C1 C2 C3 119.0(5) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C10 C11 C12 118.7(5) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 H11 120.7 . . ?
C11 C10 C9 119.9(5) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C46 C45 C44 120.3(4) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C35 C36 C37 120.5(5) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C37 C38 C39 120.9(5) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 H38 119.6 . . ?
O11 Cl2 O12 109.5(3) . . ?
O11 Cl2 O13 109.4(4) . . ?
O12 Cl2 O13 107.2(3) . . ?
O11 Cl2 O10 112.4(3) . . ?
O12 Cl2 O10 111.9(3) . . ?
O13 Cl2 O10 106.3(3) . . ?
N2 C7 C8 113.3(3) . . ?
N2 C7 H7A 108.9 . . ?
C8 C7 H7A 108.9 . . ?
N2 C7 H7B 108.9 . . ?
C8 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C38 C37 C36 119.9(5) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
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
O7 Cl1 1.405(4) . ?
Fe1 O1 1.794(2) . ?
Fe1 O2 2.031(3) . ?
Fe1 O5 2.032(2) . ?
Fe1 N1 2.128(3) . ?
Fe1 N3 2.137(3) . ?
Fe1 N2 2.286(3) . ?
Fe2 O1 1.795(2) . ?
Fe2 O3 2.015(3) . ?
Fe2 O4 2.046(2) . ?
Fe2 N4 2.111(3) . ?
Fe2 N6 2.138(3) . ?
Fe2 N5 2.305(3) . ?
Cl1 O8 1.378(5) . ?
Cl1 O6 1.392(4) . ?
Cl1 O9 1.396(5) . ?
O3 C33 1.269(4) . ?
C33 O2 1.272(4) . ?
C33 C34 1.475(5) . ?
O4 C40 1.260(4) . ?
N2 C6 1.483(5) . ?
N2 C13 1.488(4) . ?
N2 C7 1.490(5) . ?
N6 C28 1.333(5) . ?
N6 C24 1.350(5) . ?
O5 C40 1.267(4) . ?
N5 C23 1.487(5) . ?
N5 C22 1.496(5) . ?
N5 C29 1.500(5) . ?
N4 C21 1.328(4) . ?
N4 C17 1.345(5) . ?
N1 C1 1.347(5) . ?
N1 C5 1.352(5) . ?
C40 C41 1.485(5) . ?
C41 C42 1.377(5) . ?
C41 C46 1.383(5) . ?
N3 C12 1.329(5) . ?
N3 C8 1.332(5) . ?
C8 C9 1.371(5) . ?
C8 C7 1.499(5) . ?
C34 C39 1.385(6) . ?
C34 C35 1.387(5) . ?
C21 C20 1.388(6) . ?
C21 C22 1.492(6) . ?
C6 C5 1.492(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C46 C45 1.370(6) . ?
C46 H46 0.9300 . ?
C13 C14 1.540(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C42 C43 1.371(6) . ?
C42 H42 0.9300 . ?
C5 C4 1.367(6) . ?
C23 C24 1.489(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C35 C36 1.362(7) . ?
C35 H35 0.9300 . ?
C28 C27 1.377(6) . ?
C28 H28 0.9300 . ?
C39 C38 1.377(6) . ?
C39 H39 0.9300 . ?
C29 C30 1.530(6) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C43 C44 1.361(6) . ?
C43 H43 0.9300 . ?
C24 C25 1.381(5) . ?
C4 C3 1.386(7) . ?
C4 H4 0.9300 . ?
C1 C2 1.362(6) . ?
C1 H1 0.9300 . ?
C44 C45 1.382(7) . ?
C44 H44 0.9300 . ?
C30 C32 1.523(6) . ?
C30 C31 1.528(7) . ?
C30 H30 0.9800 . ?
C17 C18 1.357(6) . ?
C17 H17 0.9300 . ?
C25 C26 1.370(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.363(7) . ?
C26 H26 0.9300 . ?
C19 C20 1.344(6) . ?
C19 C18 1.382(6) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C14 C15 1.501(7) . ?
C14 C16 1.517(7) . ?
C14 H14 0.9800 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C3 C2 1.367(7) . ?
C3 H3 0.9300 . ?
C12 C11 1.369(6) . ?
C12 H12 0.9300 . ?
C9 C10 1.376(7) . ?
C9 H9 0.9300 . ?
C27 H27 0.9300 . ?
C18 H18 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C2 H2 0.9300 . ?
C11 C10 1.363(7) . ?
C11 H11 0.9300 . ?
C10 H10 0.9300 . ?
C45 H45 0.9300 . ?
C36 C37 1.364(8) . ?
C36 H36 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C38 C37 1.352(7) . ?
C38 H38 0.9300 . ?
Cl2 O11 1.350(5) . ?
Cl2 O12 1.392(4) . ?
Cl2 O13 1.414(5) . ?
Cl2 O10 1.431(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C37 H37 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
