#------------------------------------------------------------------------------
#$Date: 2021-06-18 07:15:08 +0300 (Fri, 18 Jun 2021) $
#$Revision: 266555 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/30/7243082.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_7243082
loop_
_publ_author_name
'Balamurugan, Mani'
'Suresh, Eringathodi'
'Palaniandavar, Mallayan'
_publ_section_title
;
 μ-Oxo-bridged diiron(iii) complexes of tripodal 4N ligands as catalysts
 for alkane hydroxylation reaction using m-CPBA as an oxidant: substrate
 vs. self hydroxylation
;
_journal_issue                   35
_journal_name_full               'RSC Advances'
_journal_page_first              21514
_journal_page_last               21526
_journal_paper_doi               10.1039/D1RA03135J
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         C28H63Cl4Fe2N12O
_chemical_formula_sum            'C28 H63 Cl4 Fe2 N12 O'
_chemical_formula_weight         837.40
_chemical_name_common            MPMB5
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_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
_audit_update_record
;
2021-04-21 deposited with the CCDC.	2021-05-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 116.3110(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.8072(5)
_cell_length_b                   15.7838(5)
_cell_length_c                   17.8744(5)
_cell_measurement_reflns_used    9936
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.79
_cell_measurement_theta_min      2.58
_cell_volume                     4503.4(2)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    ORTEP
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker Smart 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  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            69066
_diffrn_reflns_theta_full        29.62
_diffrn_reflns_theta_max         29.62
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.917
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_meas      1.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Blocks
_exptl_crystal_F_000             1772
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.22
_refine_diff_density_max         6.089
_refine_diff_density_min         -1.372
_refine_diff_density_rms         0.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.467
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         12463
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.467
_refine_ls_R_factor_all          0.1379
_refine_ls_R_factor_gt           0.1073
_refine_ls_shift/su_max          1.509
_refine_ls_shift/su_mean         0.088
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3411
_refine_ls_wR_factor_ref         0.3744
_reflns_number_gt                8536
_reflns_number_total             12463
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1ra03135j2.cif
_cod_data_source_block           mpmb_1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7243082
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl3 Cl 0.5269(3) 0.2198(3) 1.0839(2) 0.1291(12) Uani 1 1 d . . .
O3W O 0.7558(5) 0.5636(7) 1.2220(6) 0.125(3) Uani 1 1 d . . .
O4 O 0.5012(5) 0.6010(8) 0.8864(6) 0.139(3) Uani 1 1 d . . .
O2W O 0.3904(6) 0.4884(6) 0.7557(7) 0.118(3) Uiso 1 1 d . . .
O1W O 0.8435(6) 0.3308(7) 0.5464(7) 0.148(4) Uani 1 1 d . . .
Cl8 Cl 0.6819(10) 0.0039(6) 0.9621(11) 0.381(8) Uani 1 1 d . . .
O4W O 0.3436(6) 0.0633(7) 0.8263(7) 0.127(3) Uiso 1 1 d . . .
H1W3 H 0.808(4) 0.518(3) 1.261(3) 0.027(12) Uiso 1 1 d . . .
H2W3 H 0.776(3) 0.619(3) 1.243(2) 0.000(8) Uiso 1 1 d . . .
H2W2 H 0.367(3) 0.505(3) 0.707(4) 0.026(12) Uiso 1 1 d . . .
H2W1 H 0.885(5) 0.415(6) 0.564(5) 0.09(3) Uiso 1 1 d . . .
H2W4 H 0.357(4) 0.040(4) 0.868(5) 0.048(18) Uiso 1 1 d . . .
H1W4 H 0.289(7) 0.134(8) 0.843(7) 0.13(4) Uiso 1 1 d . . .
H3W2 H 0.406(5) 0.542(6) 0.796(6) 0.08(3) Uiso 1 1 d . . .
H3W1 H 0.944(5) 0.299(5) 0.537(4) 0.041(18) Uiso 1 1 d . . .
Fe1 Fe 0.86030(4) 0.23597(4) 0.85833(4) 0.0298(2) Uani 1 1 d . . .
Fe2 Fe 0.73916(4) 0.33516(4) 0.94418(4) 0.0326(2) Uani 1 1 d . . .
Cl1 Cl 0.99705(8) 0.24912(8) 0.97477(9) 0.0441(3) Uani 1 1 d . . .
Cl2 Cl 0.66819(9) 0.42240(9) 0.82404(8) 0.0469(3) Uani 1 1 d . . .
O1 O 0.7965(2) 0.2693(2) 0.9072(2) 0.0371(8) Uani 1 1 d . . .
N1 N 0.8706(3) 0.1042(3) 0.8762(3) 0.0396(9) Uani 1 1 d . . .
N3 N 0.9273(3) 0.1874(2) 0.7779(3) 0.0367(9) Uani 1 1 d . . .
N4 N 0.8884(3) 0.3444(2) 0.8081(3) 0.0350(9) Uani 1 1 d . . .
N10 N 0.8151(3) 0.4417(3) 0.9991(3) 0.0402(9) Uani 1 1 d . . .
N6 N 0.7507(3) 0.2107(3) 0.7315(3) 0.0409(9) Uani 1 1 d . . .
N5 N 0.9662(3) 0.4141(3) 0.7622(3) 0.0453(11) Uani 1 1 d . . .
N9 N 0.6680(3) 0.4108(3) 1.0052(3) 0.0411(10) Uani 1 1 d . . .
C10 C 0.8684(4) 0.4300(3) 0.8035(4) 0.0416(11) Uani 1 1 d . . .
H10 H 0.8284 0.4538 0.8173 0.050 Uiso 1 1 calc R . .
N2 N 0.9358(3) -0.0155(3) 0.8858(3) 0.0445(11) Uani 1 1 d . . .
C4 C 0.9254(3) 0.0650(3) 0.8584(3) 0.0400(11) Uani 1 1 d . . .
N7 N 0.6269(3) 0.2676(3) 0.9152(3) 0.0480(11) Uani 1 1 d . . .
N11 N 0.8268(3) 0.5758(3) 1.0333(3) 0.0484(11) Uani 1 1 d . . .
C21 C 0.7785(3) 0.5061(3) 1.0163(3) 0.0400(11) Uani 1 1 d . . .
C9 C 0.9165(4) 0.4723(3) 0.7756(4) 0.0481(13) Uani 1 1 d . . .
H9 H 0.9161 0.5305 0.7670 0.058 Uiso 1 1 calc R . .
C6 C 0.9864(4) 0.2534(3) 0.7806(4) 0.0441(12) Uani 1 1 d . . .
H6A H 0.9968 0.2496 0.7319 0.053 Uiso 1 1 calc R . .
H6B H 1.0392 0.2469 0.8301 0.053 Uiso 1 1 calc R . .
C18 C 0.5650(4) 0.3121(4) 0.9172(4) 0.0501(13) Uani 1 1 d . . .
C7 C 0.9464(3) 0.3380(3) 0.7822(3) 0.0366(10) Uani 1 1 d . . .
N12 N 0.7985(3) 0.2812(4) 1.0752(3) 0.0519(12) Uani 1 1 d . . .
C2 C 0.8847(4) -0.0278(3) 0.9226(4) 0.0517(14) Uani 1 1 d . . .
H2 H 0.8789 -0.0777 0.9472 0.062 Uiso 1 1 calc R . .
C13 C 0.7172(4) 0.2879(4) 0.6771(4) 0.0513(14) Uani 1 1 d . . .
H13A H 0.7615 0.3144 0.6689 0.077 Uiso 1 1 calc R . .
H13B H 0.6955 0.3271 0.7037 0.077 Uiso 1 1 calc R . .
H13C H 0.6732 0.2713 0.6240 0.077 Uiso 1 1 calc R . .
C24 C 0.8918(4) 0.4716(4) 1.0063(4) 0.0496(13) Uani 1 1 d . . .
H24 H 0.9318 0.4398 0.9987 0.060 Uiso 1 1 calc R . .
C12 C 0.7795(4) 0.1482(4) 0.6881(4) 0.0513(14) Uani 1 1 d . . .
H12A H 0.7383 0.1438 0.6302 0.062 Uiso 1 1 calc R . .
H12B H 0.7848 0.0930 0.7139 0.062 Uiso 1 1 calc R . .
C3 C 0.9934(4) -0.0774(3) 0.8777(4) 0.0563(16) Uani 1 1 d . . .
H3A H 0.9904 -0.1296 0.9037 0.084 Uiso 1 1 calc R . .
H3B H 1.0496 -0.0558 0.9045 0.084 Uiso 1 1 calc R . .
H3C H 0.9779 -0.0871 0.8197 0.084 Uiso 1 1 calc R . .
N8 N 0.4935(3) 0.2659(4) 0.8859(4) 0.0583(14) Uani 1 1 d . . .
C1 C 0.8436(4) 0.0461(3) 0.9171(4) 0.0456(12) Uani 1 1 d . . .
H1 H 0.8043 0.0559 0.9373 0.055 Uiso 1 1 calc R . .
C20 C 0.6937(4) 0.5007(4) 1.0131(4) 0.0481(13) Uani 1 1 d . . .
H20A H 0.6947 0.5247 1.0635 0.058 Uiso 1 1 calc R . .
H20B H 0.6539 0.5327 0.9657 0.058 Uiso 1 1 calc R . .
C14 C 0.6805(4) 0.1742(5) 0.7424(4) 0.0584(16) Uani 1 1 d . . .
H14A H 0.6613 0.2142 0.7706 0.088 Uiso 1 1 calc R . .
H14B H 0.6985 0.1233 0.7750 0.088 Uiso 1 1 calc R . .
H14C H 0.6356 0.1611 0.6888 0.088 Uiso 1 1 calc R . .
C11 C 0.8622(4) 0.1740(4) 0.6922(4) 0.0491(13) Uani 1 1 d . . .
H11A H 0.8548 0.2259 0.6606 0.059 Uiso 1 1 calc R . .
H11B H 0.8808 0.1304 0.6659 0.059 Uiso 1 1 calc R . .
C23 C 0.8977(4) 0.5552(4) 1.0264(4) 0.0559(15) Uani 1 1 d . . .
H23 H 0.9417 0.5914 1.0340 0.067 Uiso 1 1 calc R . .
C16 C 0.5106(5) 0.1899(5) 0.8640(5) 0.0642(18) Uani 1 1 d . . .
H16 H 0.4730 0.1455 0.8413 0.077 Uiso 1 1 calc R . .
C5 C 0.9714(4) 0.1077(3) 0.8181(4) 0.0475(13) Uani 1 1 d . . .
H5A H 0.9748 0.0706 0.7764 0.057 Uiso 1 1 calc R . .
H5B H 1.0279 0.1205 0.8594 0.057 Uiso 1 1 calc R . .
C25 C 0.6907(4) 0.3696(4) 1.0882(4) 0.0532(15) Uani 1 1 d . . .
H25A H 0.6825 0.4099 1.1249 0.064 Uiso 1 1 calc R . .
H25B H 0.6537 0.3219 1.0806 0.064 Uiso 1 1 calc R . .
C19 C 0.5773(4) 0.3988(4) 0.9513(5) 0.0556(15) Uani 1 1 d . . .
H19A H 0.5577 0.4399 0.9062 0.067 Uiso 1 1 calc R . .
H19B H 0.5460 0.4067 0.9834 0.067 Uiso 1 1 calc R . .
C8 C 1.0288(5) 0.4330(4) 0.7317(6) 0.068(2) Uani 1 1 d . . .
H8A H 1.0281 0.4925 0.7204 0.102 Uiso 1 1 calc R . .
H8B H 1.0157 0.4016 0.6814 0.102 Uiso 1 1 calc R . .
H8C H 1.0834 0.4171 0.7733 0.102 Uiso 1 1 calc R . .
C26 C 0.7787(5) 0.3397(5) 1.1280(4) 0.0644(18) Uani 1 1 d . . .
H26A H 0.8157 0.3884 1.1412 0.077 Uiso 1 1 calc R . .
H26B H 0.7895 0.3116 1.1800 0.077 Uiso 1 1 calc R . .
C22 C 0.8041(6) 0.6600(4) 1.0507(5) 0.0628(18) Uani 1 1 d . . .
H22A H 0.8489 0.6989 1.0602 0.094 Uiso 1 1 calc R . .
H22B H 0.7945 0.6576 1.0994 0.094 Uiso 1 1 calc R . .
H22C H 0.7541 0.6788 1.0039 0.094 Uiso 1 1 calc R . .
C15 C 0.5939(5) 0.1894(4) 0.8813(4) 0.0586(16) Uani 1 1 d . . .
H15 H 0.6228 0.1447 0.8720 0.070 Uiso 1 1 calc R . .
C17 C 0.4127(4) 0.2934(7) 0.8805(6) 0.079(2) Uani 1 1 d . . .
H17A H 0.3725 0.2485 0.8576 0.118 Uiso 1 1 calc R . .
H17B H 0.3936 0.3423 0.8450 0.118 Uiso 1 1 calc R . .
H17C H 0.4190 0.3075 0.9352 0.118 Uiso 1 1 calc R . .
C28 C 0.7709(7) 0.1930(5) 1.0780(6) 0.087(3) Uani 1 1 d . . .
H28A H 0.7851 0.1577 1.0424 0.131 Uiso 1 1 calc R . .
H28B H 0.7113 0.1921 1.0592 0.131 Uiso 1 1 calc R . .
H28C H 0.7984 0.1722 1.1343 0.131 Uiso 1 1 calc R . .
C27 C 0.8910(5) 0.2794(6) 1.1099(5) 0.078(2) Uani 1 1 d . . .
H27A H 0.9112 0.3351 1.1070 0.116 Uiso 1 1 calc R . .
H27B H 0.9071 0.2407 1.0780 0.116 Uiso 1 1 calc R . .
H27C H 0.9147 0.2611 1.1670 0.116 Uiso 1 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'
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
_geom_angle_publ_flag
H1W3 O3W H2W3 106(4) . . ?
H2W2 O2W H3W2 109(6) . . ?
O1 Fe1 N4 107.04(16) . . ?
O1 Fe1 N1 104.37(17) . . ?
N4 Fe1 N1 148.57(17) . . ?
O1 Fe1 N6 95.06(17) . . ?
N4 Fe1 N6 88.78(17) . . ?
N1 Fe1 N6 87.47(17) . . ?
O1 Fe1 N3 172.24(17) . . ?
N4 Fe1 N3 73.92(15) . . ?
N1 Fe1 N3 74.82(16) . . ?
N6 Fe1 N3 77.22(16) . . ?
O1 Fe1 Cl1 99.78(13) . . ?
N4 Fe1 Cl1 87.58(13) . . ?
N1 Fe1 Cl1 88.14(13) . . ?
N6 Fe1 Cl1 165.15(13) . . ?
N3 Fe1 Cl1 87.93(12) . . ?
O1 Fe2 N7 104.49(19) . . ?
O1 Fe2 N10 106.50(17) . . ?
N7 Fe2 N10 148.97(19) . . ?
O1 Fe2 N12 94.76(18) . . ?
N7 Fe2 N12 91.2(2) . . ?
N10 Fe2 N12 84.8(2) . . ?
O1 Fe2 N9 173.48(16) . . ?
N7 Fe2 N9 73.88(19) . . ?
N10 Fe2 N9 75.15(16) . . ?
N12 Fe2 N9 79.04(17) . . ?
O1 Fe2 Cl2 99.52(13) . . ?
N7 Fe2 Cl2 90.24(15) . . ?
N10 Fe2 Cl2 86.17(14) . . ?
N12 Fe2 Cl2 164.80(15) . . ?
N9 Fe2 Cl2 86.84(12) . . ?
Fe2 O1 Fe1 161.1(2) . . ?
C4 N1 C1 106.6(5) . . ?
C4 N1 Fe1 117.1(3) . . ?
C1 N1 Fe1 135.1(4) . . ?
C6 N3 C11 111.1(5) . . ?
C6 N3 C5 111.6(4) . . ?
C11 N3 C5 112.6(4) . . ?
C6 N3 Fe1 107.3(3) . . ?
C11 N3 Fe1 107.6(3) . . ?
C5 N3 Fe1 106.2(3) . . ?
C7 N4 C10 106.1(4) . . ?
C7 N4 Fe1 117.7(3) . . ?
C10 N4 Fe1 135.7(3) . . ?
C21 N10 C24 106.5(5) . . ?
C21 N10 Fe2 116.3(3) . . ?
C24 N10 Fe2 135.4(4) . . ?
C14 N6 C12 108.8(5) . . ?
C14 N6 C13 106.7(5) . . ?
C12 N6 C13 109.3(5) . . ?
C14 N6 Fe1 110.0(4) . . ?
C12 N6 Fe1 107.2(3) . . ?
C13 N6 Fe1 114.8(4) . . ?
C7 N5 C9 106.8(4) . . ?
C7 N5 C8 127.6(5) . . ?
C9 N5 C8 125.6(5) . . ?
C20 N9 C19 112.7(5) . . ?
C20 N9 C25 112.6(5) . . ?
C19 N9 C25 109.1(5) . . ?
C20 N9 Fe2 109.0(3) . . ?
C19 N9 Fe2 106.9(4) . . ?
C25 N9 Fe2 106.0(3) . . ?
C9 C10 N4 108.4(5) . . ?
C9 C10 H10 125.8 . . ?
N4 C10 H10 125.8 . . ?
C4 N2 C2 107.4(5) . . ?
C4 N2 C3 125.7(5) . . ?
C2 N2 C3 126.9(5) . . ?
N1 C4 N2 110.9(5) . . ?
N1 C4 C5 122.6(4) . . ?
N2 C4 C5 126.4(5) . . ?
C18 N7 C15 106.7(5) . . ?
C18 N7 Fe2 115.8(4) . . ?
C15 N7 Fe2 136.7(5) . . ?
C21 N11 C23 108.0(5) . . ?
C21 N11 C22 125.7(6) . . ?
C23 N11 C22 126.2(5) . . ?
N10 C21 N11 110.6(5) . . ?
N10 C21 C20 123.2(5) . . ?
N11 C21 C20 126.2(5) . . ?
C10 C9 N5 107.3(5) . . ?
C10 C9 H9 126.3 . . ?
N5 C9 H9 126.4 . . ?
N3 C6 C7 106.9(4) . . ?
N3 C6 H6A 110.3 . . ?
C7 C6 H6A 110.4 . . ?
N3 C6 H6B 110.3 . . ?
C7 C6 H6B 110.4 . . ?
H6A C6 H6B 108.6 . . ?
N7 C18 N8 110.3(6) . . ?
N7 C18 C19 122.1(5) . . ?
N8 C18 C19 127.6(6) . . ?
N4 C7 N5 111.4(4) . . ?
N4 C7 C6 121.6(4) . . ?
N5 C7 C6 126.9(5) . . ?
C26 N12 C27 106.4(6) . . ?
C26 N12 C28 113.0(6) . . ?
C27 N12 C28 106.9(7) . . ?
C26 N12 Fe2 107.0(4) . . ?
C27 N12 Fe2 111.2(4) . . ?
C28 N12 Fe2 112.2(5) . . ?
C1 C2 N2 107.4(5) . . ?
C1 C2 H2 126.3 . . ?
N2 C2 H2 126.3 . . ?
N6 C13 H13A 109.4 . . ?
N6 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N6 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C23 C24 N10 108.1(5) . . ?
C23 C24 H24 126.0 . . ?
N10 C24 H24 126.0 . . ?
N6 C12 C11 110.8(5) . . ?
N6 C12 H12A 109.5 . . ?
C11 C12 H12A 109.5 . . ?
N6 C12 H12B 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N2 C3 H3C 109.4 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C18 N8 C16 108.0(6) . . ?
C18 N8 C17 125.7(7) . . ?
C16 N8 C17 126.2(7) . . ?
C2 C1 N1 107.7(5) . . ?
C2 C1 H1 126.1 . . ?
N1 C1 H1 126.1 . . ?
N9 C20 C21 108.9(4) . . ?
N9 C20 H20A 109.9 . . ?
C21 C20 H20A 109.9 . . ?
N9 C20 H20B 109.9 . . ?
C21 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
N6 C14 H14A 109.4 . . ?
N6 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N6 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C11 N3 113.2(5) . . ?
C12 C11 H11A 108.9 . . ?
N3 C11 H11A 108.9 . . ?
C12 C11 H11B 109.0 . . ?
N3 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
N11 C23 C24 106.8(5) . . ?
N11 C23 H23 126.6 . . ?
C24 C23 H23 126.6 . . ?
N8 C16 C15 107.6(6) . . ?
N8 C16 H16 126.2 . . ?
C15 C16 H16 126.2 . . ?
C4 C5 N3 109.6(4) . . ?
C4 C5 H5A 109.7 . . ?
N3 C5 H5A 109.7 . . ?
C4 C5 H5B 109.8 . . ?
N3 C5 H5B 109.8 . . ?
H5A C5 H5B 108.2 . . ?
C26 C25 N9 112.1(5) . . ?
C26 C25 H25A 109.1 . . ?
N9 C25 H25A 109.2 . . ?
C26 C25 H25B 109.3 . . ?
N9 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
N9 C19 C18 107.9(5) . . ?
N9 C19 H19A 110.2 . . ?
C18 C19 H19A 110.1 . . ?
N9 C19 H19B 110.1 . . ?
C18 C19 H19B 110.1 . . ?
H19A C19 H19B 108.5 . . ?
N5 C8 H8A 109.4 . . ?
N5 C8 H8B 109.6 . . ?
H8A C8 H8B 109.5 . . ?
N5 C8 H8C 109.4 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N12 C26 C25 113.3(6) . . ?
N12 C26 H26A 108.9 . . ?
C25 C26 H26A 109.0 . . ?
N12 C26 H26B 108.8 . . ?
C25 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
N11 C22 H22A 109.4 . . ?
N11 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N11 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C16 C15 N7 107.4(6) . . ?
C16 C15 H15 126.3 . . ?
N7 C15 H15 126.2 . . ?
N8 C17 H17A 109.4 . . ?
N8 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N8 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N12 C28 H28A 109.6 . . ?
N12 C28 H28B 109.4 . . ?
H28A C28 H28B 109.5 . . ?
N12 C28 H28C 109.4 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N12 C27 H27A 109.5 . . ?
N12 C27 H27B 109.4 . . ?
H27A C27 H27B 109.5 . . ?
N12 C27 H27C 109.6 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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
O3W H1W3 1.14(6) . ?
O3W H2W3 0.96(4) . ?
O2W H2W2 0.82(5) . ?
O2W H3W2 1.06(9) . ?
O1W H2W1 1.48(9) . ?
O4W H2W4 0.76(7) . ?
Fe1 O1 1.791(4) . ?
Fe1 N4 2.095(4) . ?
Fe1 N1 2.099(4) . ?
Fe1 N6 2.277(4) . ?
Fe1 N3 2.367(4) . ?
Fe1 Cl1 2.4108(15) . ?
Fe2 O1 1.778(3) . ?
Fe2 N7 2.118(5) . ?
Fe2 N10 2.109(4) . ?
Fe2 N12 2.266(5) . ?
Fe2 N9 2.335(4) . ?
Fe2 Cl2 2.3871(15) . ?
N1 C4 1.309(7) . ?
N1 C1 1.386(7) . ?
N3 C6 1.464(7) . ?
N3 C11 1.471(8) . ?
N3 C5 1.489(6) . ?
N4 C7 1.308(6) . ?
N4 C10 1.389(6) . ?
N10 C21 1.315(7) . ?
N10 C24 1.395(7) . ?
N6 C14 1.466(7) . ?
N6 C12 1.479(7) . ?
N6 C13 1.508(7) . ?
N5 C7 1.343(6) . ?
N5 C9 1.368(7) . ?
N5 C8 1.474(7) . ?
N9 C20 1.479(7) . ?
N9 C19 1.480(8) . ?
N9 C25 1.501(7) . ?
C10 C9 1.345(8) . ?
C10 H10 0.9300 . ?
N2 C4 1.344(6) . ?
N2 C2 1.353(8) . ?
N2 C3 1.468(7) . ?
C4 C5 1.472(8) . ?
N7 C18 1.320(8) . ?
N7 C15 1.386(8) . ?
N11 C21 1.346(7) . ?
N11 C23 1.361(8) . ?
N11 C22 1.461(8) . ?
C21 C20 1.489(8) . ?
C9 H9 0.9300 . ?
C6 C7 1.520(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C18 N8 1.355(8) . ?
C18 C19 1.475(10) . ?
N12 C26 1.470(9) . ?
N12 C27 1.482(10) . ?
N12 C28 1.485(10) . ?
C2 C1 1.358(9) . ?
C2 H2 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C24 C23 1.359(9) . ?
C24 H24 0.9300 . ?
C12 C11 1.498(9) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
N8 C16 1.338(10) . ?
N8 C17 1.464(9) . ?
C1 H1 0.9300 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C23 H23 0.9300 . ?
C16 C15 1.374(10) . ?
C16 H16 0.9300 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C25 C26 1.482(10) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C15 H15 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
