#------------------------------------------------------------------------------
#$Date: 2020-10-06 14:15:04 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257980 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/06/7240680.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_7240680
loop_
_publ_author_name
'Taniya, Seikh'
'Khanra, Somnath'
'Ta, Sabyasachi'
'Chatterjee, Sudeshna'
'Salam, Noor'
'Das, Debasis'
_publ_section_title
;
 Exploring a new dinuclear Fe(iii) complex for the fixation of atmospheric
 CO2 and optical recognition of nano-molar levels of Zn2+ ions
;
_journal_issue                   37
_journal_name_full               'RSC Advances'
_journal_page_first              22284
_journal_page_last               22290
_journal_paper_doi               10.1039/D0RA01698E
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C54 H54 Fe2 N6 O12'
_chemical_formula_sum            'C54 H54 Fe2 N6 O12'
_chemical_formula_weight         1089.73
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-09-06 deposited with the CCDC.	2020-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                104.859(3)
_cell_angle_beta                 104.285(3)
_cell_angle_gamma                117.418(3)
_cell_formula_units_Z            2
_cell_length_a                   14.8885(7)
_cell_length_b                   15.0825(6)
_cell_length_c                   15.1336(6)
_cell_measurement_reflns_used    9457
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.161
_cell_measurement_theta_min      3.371
_cell_volume                     2639.0(2)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0742
_diffrn_reflns_av_unetI/netI     0.1007
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21012
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.161
_diffrn_reflns_theta_max         25.161
_diffrn_reflns_theta_min         3.371
_exptl_absorpt_coefficient_mu    0.617
_exptl_crystal_colour            BLACK
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1134
_refine_diff_density_max         1.121
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     672
_refine_ls_number_reflns         9457
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1708
_refine_ls_R_factor_gt           0.0773
_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)+(0.0445P)²+13.1387P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1602
_refine_ls_wR_factor_ref         0.2255
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4584
_reflns_number_total             9457
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ra01698e2.cif
_cod_data_source_block           ST11
_cod_depositor_comments          'Adding full bibliography for 7240680.cif.'
_cod_database_code               7240680
_shelx_shelxl_version_number     2017/1
_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.
;
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
Fe01 Fe 0.71679(9) 0.67988(8) 0.45261(7) 0.0471(3) Uani 1 1 d . . . . .
N1 N 0.5881(5) 0.6119(4) 0.2223(4) 0.0491(15) Uani 1 1 d . . . . .
O1 O 0.2767(6) 0.8055(6) 0.3004(6) 0.0846(18) Uani 1 1 d . . . . .
C1 C 0.486(2) 0.9744(18) 0.1190(16) 0.229(9) Uani 1 1 d . . . . .
H1A H 0.418258 0.942592 0.064769 0.275 Uiso 1 1 calc R U . . .
H1B H 0.515940 1.040937 0.173182 0.275 Uiso 1 1 calc R U . . .
Fe02 Fe 0.48353(9) 0.66631(9) 0.25368(8) 0.0511(3) Uani 1 1 d . . . . .
N2 N 0.6300(5) 0.5748(5) 0.2892(4) 0.0475(14) Uani 1 1 d . . . . .
O2 O 0.1498(6) 0.3829(6) -0.0123(5) 0.092(2) Uani 1 1 d . . . . .
C2 C 0.1415(19) 0.469(2) -0.1189(14) 0.248(11) Uani 1 1 d . . . . .
H2A H 0.094653 0.393250 -0.168965 0.371 Uiso 1 1 calc R U . . .
H2B H 0.215083 0.502006 -0.116873 0.371 Uiso 1 1 calc R U . . .
H2C H 0.110509 0.508771 -0.135866 0.371 Uiso 1 1 calc R U . . .
O003 O 0.6832(4) 0.5452(4) 0.4637(3) 0.0503(12) Uani 1 1 d . . . . .
N3 N 0.5614(5) 0.6520(4) 0.4505(4) 0.0440(14) Uani 1 1 d . . . . .
O3 O 1.0440(5) 0.7129(5) 0.4599(5) 0.0798(17) Uani 1 1 d . . . . .
C3 C 0.1877(16) 0.7748(16) 0.1318(13) 0.211(9) Uani 1 1 d . . . . .
H3A H 0.252620 0.831565 0.130606 0.316 Uiso 1 1 calc R U . . .
H3B H 0.149368 0.805379 0.155250 0.316 Uiso 1 1 calc R U . . .
H3C H 0.138642 0.716160 0.064864 0.316 Uiso 1 1 calc R U . . .
O004 O 0.8559(4) 0.7166(4) 0.4476(4) 0.0576(13) Uani 1 1 d . . . . .
N4 N 0.4687(5) 0.5888(4) 0.3543(4) 0.0457(14) Uani 1 1 d . . . . .
O4 O 0.7472(5) 0.4435(5) 0.5547(4) 0.0755(17) Uani 1 1 d . . . . .
C4 C 0.2208(10) 0.7324(10) 0.1978(11) 0.121(4) Uani 1 1 d . . . . .
H4A H 0.154748 0.665401 0.187429 0.145 Uiso 1 1 calc R U . . .
H4AB H 0.269144 0.712459 0.179516 0.145 Uiso 1 1 calc R U . . .
O005 O 0.4257(4) 0.7440(4) 0.3107(4) 0.0583(13) Uani 1 1 d . . . . .
C5 C 0.5443(7) 0.6928(6) 0.5268(5) 0.0507(18) Uani 1 1 d . . . . .
H5 H 0.471332 0.670782 0.515115 0.061 Uiso 1 1 calc R U . . .
O5 O 0.4821(6) 0.8199(6) 0.0279(5) 0.0859(19) Uani 1 1 d . . . . .
O007 O 0.7796(4) 0.7792(4) 0.5915(4) 0.0566(13) Uani 1 1 d . . . . .
O008 O 0.5080(5) 0.7296(4) 0.1605(4) 0.0607(14) Uani 1 1 d . . . . .
O009 O 0.3479(4) 0.5301(4) 0.1568(4) 0.0629(14) Uani 1 1 d . . . . .
O00B O 0.9293(5) 0.9315(4) 0.7720(4) 0.0712(16) Uani 1 1 d . . . . .
N00F N 0.6455(5) 0.8141(5) 0.3728(4) 0.0465(14) Uani 1 1 d . . . . .
N00J N 0.7382(5) 0.8066(5) 0.3998(4) 0.0500(15) Uani 1 1 d . . . . .
C00M C 0.7416(7) 0.8113(6) 0.6534(5) 0.0523(19) Uani 1 1 d . . . . .
C00N C 0.6292(7) 0.7686(6) 0.6266(5) 0.0543(19) Uani 1 1 d . . . . .
C00O C 0.6700(7) 0.4399(6) 0.3063(5) 0.0548(19) Uani 1 1 d . . . . .
C00P C 0.6257(6) 0.6211(6) 0.1544(5) 0.0520(19) Uani 1 1 d . . . . .
H00P H 0.672507 0.596997 0.150382 0.062 Uiso 1 1 calc R U . . .
C00Q C 0.3804(6) 0.5011(6) 0.3414(5) 0.0476(17) Uani 1 1 d . . . . .
H00Q H 0.382829 0.481759 0.395147 0.057 Uiso 1 1 calc R U . . .
C00R C 0.5465(6) 0.7191(6) 0.0929(5) 0.0533(19) Uani 1 1 d . . . . .
C00S C 0.6023(7) 0.6652(6) 0.0844(5) 0.0526(19) Uani 1 1 d . . . . .
C00T C 0.5797(7) 0.9339(6) 0.3879(6) 0.0562(19) Uani 1 1 d . . . . .
C00U C 0.6313(6) 0.4893(6) 0.2509(6) 0.0545(19) Uani 1 1 d . . . . .
H00U H 0.604894 0.456230 0.181067 0.065 Uiso 1 1 calc R U . . .
C00V C 0.6956(6) 0.4709(6) 0.4113(5) 0.0490(18) Uani 1 1 d . . . . .
C00W C 0.7299(6) 0.4134(6) 0.4558(6) 0.056(2) Uani 1 1 d . . . . .
C00X C 0.8194(6) 0.8619(6) 0.3779(5) 0.0509(18) Uani 1 1 d . . . . .
H00X H 0.815869 0.911253 0.353166 0.061 Uiso 1 1 calc R U . . .
C00Y C 0.2788(6) 0.4310(6) 0.2506(5) 0.0503(18) Uani 1 1 d . . . . .
C00Z C 0.5930(7) 0.8064(7) 0.6991(6) 0.063(2) Uani 1 1 d . . . . .
H00Z H 0.517466 0.777155 0.681569 0.076 Uiso 1 1 calc R U . . .
C010 C 0.8204(7) 0.8949(6) 0.7543(6) 0.061(2) Uani 1 1 d . . . . .
C011 C 0.6630(7) 0.9114(6) 0.4065(6) 0.057(2) Uani 1 1 d . . . . .
H011 H 0.736595 0.971490 0.446225 0.069 Uiso 1 1 calc R U . . .
C012 C 0.6838(7) 0.3582(7) 0.2525(7) 0.069(2) Uani 1 1 d . . . . .
H012 H 0.668126 0.338983 0.184501 0.083 Uiso 1 1 calc R U . . .
C013 C 0.6717(10) 0.8860(8) 0.7942(7) 0.075(3) Uani 1 1 d . . . . .
H013 H 0.648638 0.909840 0.841671 0.090 Uiso 1 1 calc R U . . .
C014 C 0.2656(7) 0.4491(6) 0.1622(5) 0.0540(19) Uani 1 1 d . . . . .
C015 C 0.9128(6) 0.8554(6) 0.3875(5) 0.0529(18) Uani 1 1 d . . . . .
C016 C 0.1877(7) 0.3411(6) 0.2510(6) 0.067(2) Uani 1 1 d . . . . .
H016 H 0.195393 0.329474 0.309155 0.080 Uiso 1 1 calc R U . . .
C017 C 1.0216(7) 0.7785(6) 0.4266(6) 0.059(2) Uani 1 1 d . . . . .
C018 C 0.9278(6) 0.7833(6) 0.4232(5) 0.0509(18) Uani 1 1 d . . . . .
C019 C 0.4625(7) 0.8491(7) 0.3425(6) 0.058(2) Uani 1 1 d . . . . .
C01A C 0.5356(7) 0.7678(7) 0.0248(6) 0.065(2) Uani 1 1 d . . . . .
C01B C 0.6419(7) 0.6560(6) 0.0095(6) 0.066(2) Uani 1 1 d . . . . .
H01B H 0.677990 0.619634 0.004853 0.079 Uiso 1 1 calc R U . . .
C01C C 0.6148(8) 1.0461(7) 0.4224(7) 0.072(2) Uani 1 1 d . . . . .
H01C H 0.690776 1.101473 0.452179 0.087 Uiso 1 1 calc R U . . .
C01D C 0.7434(7) 0.3369(7) 0.4025(7) 0.069(2) Uani 1 1 d . . . . .
H01D H 0.769052 0.302697 0.434412 0.083 Uiso 1 1 calc R U . . .
C01E C 0.7194(8) 0.3087(7) 0.2999(7) 0.075(3) Uani 1 1 d . . . . .
H01E H 0.728212 0.255294 0.264427 0.089 Uiso 1 1 calc R U . . .
C01F C 0.9910(8) 0.9212(7) 0.3568(7) 0.074(2) Uani 1 1 d . . . . .
H01F H 0.983632 0.971794 0.336801 0.089 Uiso 1 1 calc R U . . .
C01G C 0.3887(8) 0.8825(8) 0.3346(6) 0.066(2) Uani 1 1 d . . . . .
C01H C 0.5759(8) 0.7566(7) -0.0475(6) 0.071(2) Uani 1 1 d . . . . .
H01H H 0.568061 0.788047 -0.091865 0.086 Uiso 1 1 calc R U . . .
C01I C 0.7828(10) 0.9313(7) 0.8213(6) 0.077(3) Uani 1 1 d . . . . .
H01I H 0.834310 0.987512 0.885688 0.092 Uiso 1 1 calc R U . . .
C01J C 1.0922(7) 0.8392(7) 0.3906(6) 0.069(2) Uani 1 1 d . . . . .
H01J H 1.150817 0.832287 0.389154 0.083 Uiso 1 1 calc R U . . .
C01K C 0.6271(8) 0.7007(7) -0.0567(6) 0.072(2) Uani 1 1 d . . . . .
H01K H 0.651519 0.693366 -0.107378 0.086 Uiso 1 1 calc R U . . .
C01L C 0.1632(8) 0.3744(7) 0.0782(6) 0.069(2) Uani 1 1 d . . . . .
C01M C 0.5394(9) 1.0748(8) 0.4127(7) 0.083(3) Uani 1 1 d . . . . .
H01M H 0.563520 1.148746 0.435047 0.100 Uiso 1 1 calc R U . . .
C01N C 0.0894(8) 0.2717(7) 0.1679(7) 0.083(3) Uani 1 1 d . . . . .
H01N H 0.030394 0.212173 0.168878 0.099 Uiso 1 1 calc R U . . .
C01O C 1.0771(8) 0.9110(8) 0.3563(7) 0.079(3) Uani 1 1 d . . . . .
H01O H 1.126143 0.952053 0.332924 0.095 Uiso 1 1 calc R U . . .
C01P C 0.4261(9) 0.9918(9) 0.3690(7) 0.080(3) Uani 1 1 d . . . . .
H01P H 0.374513 1.011004 0.363119 0.096 Uiso 1 1 calc R U . . .
C01Q C 0.0758(8) 0.2888(8) 0.0810(7) 0.082(3) Uani 1 1 d . . . . .
H01Q H 0.007273 0.241910 0.024605 0.098 Uiso 1 1 calc R U . . .
C01R C 1.0246(9) 0.6955(11) 0.5450(10) 0.107(4) Uani 1 1 d . . . . .
H01A H 0.944798 0.654175 0.526167 0.128 Uiso 1 1 calc R U . . .
H01G H 1.051388 0.651424 0.561074 0.128 Uiso 1 1 calc R U . . .
C01S C 0.7981(10) 0.4063(9) 0.6151(7) 0.092(3) Uani 1 1 d . . . . .
H01L H 0.775245 0.332465 0.573283 0.110 Uiso 1 1 calc R U . . .
H01R H 0.772055 0.402387 0.667626 0.110 Uiso 1 1 calc R U . . .
C01U C 1.0130(9) 1.0152(8) 0.8714(7) 0.099(4) Uani 1 1 d . . . . .
H01S H 0.996736 0.990577 0.922121 0.119 Uiso 1 1 calc R U . . .
H01T H 1.015650 1.082938 0.884004 0.119 Uiso 1 1 calc R U . . .
C01V C 0.1483(12) 0.4721(13) -0.0160(9) 0.135(5) Uani 1 1 d . . . . .
H01U H 0.215645 0.540363 0.037306 0.162 Uiso 1 1 calc R U . . .
H01V H 0.084158 0.467828 -0.007588 0.162 Uiso 1 1 calc R U . . .
C01W C 1.1225(10) 1.0342(11) 0.8746(9) 0.130(5) Uani 1 1 d . . . . .
H01W H 1.112966 0.964195 0.845527 0.195 Uiso 1 1 calc R U . . .
H01X H 1.177525 1.074843 0.943498 0.195 Uiso 1 1 calc R U . . .
H01Y H 1.146697 1.075583 0.836993 0.195 Uiso 1 1 calc R U . . .
C01X C 1.0795(14) 0.7980(13) 0.6337(10) 0.144(5) Uani 1 1 d . . . . .
H01Z H 1.150841 0.850453 0.638271 0.216 Uiso 1 1 calc R U . . .
H010 H 1.089847 0.784467 0.692870 0.216 Uiso 1 1 calc R U . . .
H014 H 1.034090 0.827248 0.628977 0.216 Uiso 1 1 calc R U . . .
C01Y C 0.9181(11) 0.4785(10) 0.6608(10) 0.136(5) Uani 1 1 d . . . . .
H015 H 0.944490 0.478861 0.609002 0.204 Uiso 1 1 calc R U . . .
H017 H 0.948970 0.452662 0.703168 0.204 Uiso 1 1 calc R U . . .
H018 H 0.940966 0.552165 0.700825 0.204 Uiso 1 1 calc R U . . .
C01Z C 0.5414(18) 0.9234(14) 0.1190(11) 0.172(8) Uani 1 1 d . . . . .
H019 H 0.551172 0.908024 0.177787 0.206 Uiso 1 1 calc R U . . .
H020 H 0.615008 0.973010 0.124029 0.206 Uiso 1 1 calc R U . . .
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'
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
_geom_angle_publ_flag
O004 Fe01 O007 96.1(2) . . ?
O004 Fe01 O003 94.2(2) . . ?
O007 Fe01 O003 100.8(2) . . ?
O004 Fe01 N3 173.2(2) . . ?
O007 Fe01 N3 84.9(2) . . ?
O003 Fe01 N3 92.3(2) . . ?
O004 Fe01 N00J 83.9(2) . . ?
O007 Fe01 N00J 93.6(2) . . ?
O003 Fe01 N00J 165.5(2) . . ?
N3 Fe01 N00J 89.3(2) . . ?
O004 Fe01 N2 89.5(2) . . ?
O007 Fe01 N2 171.9(2) . . ?
O003 Fe01 N2 84.5(2) . . ?
N3 Fe01 N2 88.9(2) . . ?
N00J Fe01 N2 81.2(2) . . ?
C00P N1 N2 116.8(6) . . ?
C00P N1 Fe02 125.4(5) . . ?
N2 N1 Fe02 117.4(4) . . ?
C01G O1 C4 115.5(8) . . ?
C01Z C1 H1A 120.0 . . ?
C01Z C1 H1B 120.0 . . ?
H1A C1 H1B 120.0 . . ?
O009 Fe02 O005 100.2(2) . . ?
O009 Fe02 O008 95.5(2) . . ?
O005 Fe02 O008 96.2(2) . . ?
O009 Fe02 N4 84.9(2) . . ?
O005 Fe02 N4 90.5(2) . . ?
O008 Fe02 N4 173.0(2) . . ?
O009 Fe02 N1 94.0(2) . . ?
O005 Fe02 N1 165.4(2) . . ?
O008 Fe02 N1 85.7(2) . . ?
N4 Fe02 N1 87.3(2) . . ?
O009 Fe02 N00F 174.0(2) . . ?
O005 Fe02 N00F 83.0(2) . . ?
O008 Fe02 N00F 89.0(2) . . ?
N4 Fe02 N00F 90.1(2) . . ?
N1 Fe02 N00F 82.5(2) . . ?
C00U N2 N1 118.1(6) . . ?
C00U N2 Fe01 121.4(5) . . ?
N1 N2 Fe01 119.6(4) . . ?
C01V O2 C01L 116.3(8) . . ?
C01V C2 H2A 109.5 . . ?
C01V C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C01V C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C00V O003 Fe01 126.4(4) . . ?
C5 N3 N4 116.3(6) . . ?
C5 N3 Fe01 127.2(5) . . ?
N4 N3 Fe01 116.3(4) . . ?
C017 O3 C01R 121.1(7) . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C018 O004 Fe01 138.3(5) . . ?
C00Q N4 N3 118.1(5) . . ?
C00Q N4 Fe02 126.6(5) . . ?
N3 N4 Fe02 114.6(4) . . ?
C00W O4 C01S 120.5(7) . . ?
O1 C4 C3 114.6(12) . . ?
O1 C4 H4A 108.6 . . ?
C3 C4 H4A 108.6 . . ?
O1 C4 H4AB 108.6 . . ?
C3 C4 H4AB 108.6 . . ?
H4A C4 H4AB 107.6 . . ?
C019 O005 Fe02 130.5(5) . . ?
N3 C5 C00N 124.8(7) . . ?
N3 C5 H5 117.6 . . ?
C00N C5 H5 117.6 . . ?
C01A O5 C01Z 114.0(9) . . ?
C00M O007 Fe01 136.1(5) . . ?
C00R O008 Fe02 135.1(5) . . ?
C014 O009 Fe02 134.5(5) . . ?
C010 O00B C01U 116.3(7) . . ?
C011 N00F N00J 118.0(6) . . ?
C011 N00F Fe02 122.4(5) . . ?
N00J N00F Fe02 118.6(4) . . ?
C00X N00J N00F 118.4(6) . . ?
C00X N00J Fe01 126.0(5) . . ?
N00F N00J Fe01 114.8(4) . . ?
O007 C00M C00N 123.3(7) . . ?
O007 C00M C010 118.4(8) . . ?
C00N C00M C010 118.3(7) . . ?
C00M C00N C5 123.5(7) . . ?
C00M C00N C00Z 120.4(7) . . ?
C5 C00N C00Z 115.9(8) . . ?
C012 C00O C00V 120.2(7) . . ?
C012 C00O C00U 117.2(7) . . ?
C00V C00O C00U 122.6(7) . . ?
N1 C00P C00S 126.5(7) . . ?
N1 C00P H00P 116.8 . . ?
C00S C00P H00P 116.8 . . ?
N4 C00Q C00Y 125.0(6) . . ?
N4 C00Q H00Q 117.5 . . ?
C00Y C00Q H00Q 117.5 . . ?
O008 C00R C00S 123.8(6) . . ?
O008 C00R C01A 118.7(8) . . ?
C00S C00R C01A 117.4(7) . . ?
C01B C00S C00R 121.4(7) . . ?
C01B C00S C00P 116.8(7) . . ?
C00R C00S C00P 121.8(7) . . ?
C011 C00T C01C 117.9(8) . . ?
C011 C00T C019 123.0(7) . . ?
C01C C00T C019 118.9(8) . . ?
N2 C00U C00O 125.9(7) . . ?
N2 C00U H00U 117.0 . . ?
C00O C00U H00U 117.0 . . ?
O003 C00V C00W 120.9(7) . . ?
O003 C00V C00O 122.3(6) . . ?
C00W C00V C00O 116.7(7) . . ?
C01D C00W O4 125.4(7) . . ?
C01D C00W C00V 121.3(8) . . ?
O4 C00W C00V 113.3(7) . . ?
N00J C00X C015 127.0(7) . . ?
N00J C00X H00X 116.5 . . ?
C015 C00X H00X 116.5 . . ?
C016 C00Y C014 119.2(7) . . ?
C016 C00Y C00Q 117.7(7) . . ?
C014 C00Y C00Q 123.1(7) . . ?
C013 C00Z C00N 118.8(8) . . ?
C013 C00Z H00Z 120.6 . . ?
C00N C00Z H00Z 120.6 . . ?
O00B C010 C01I 127.1(8) . . ?
O00B C010 C00M 113.1(7) . . ?
C01I C010 C00M 119.7(9) . . ?
N00F C011 C00T 125.5(8) . . ?
N00F C011 H011 117.2 . . ?
C00T C011 H011 117.2 . . ?
C01E C012 C00O 120.1(8) . . ?
C01E C012 H012 120.0 . . ?
C00O C012 H012 120.0 . . ?
C01I C013 C00Z 121.8(9) . . ?
C01I C013 H013 119.1 . . ?
C00Z C013 H013 119.1 . . ?
O009 C014 C01L 120.3(7) . . ?
O009 C014 C00Y 121.9(7) . . ?
C01L C014 C00Y 117.7(7) . . ?
C018 C015 C01F 119.7(8) . . ?
C018 C015 C00X 122.2(7) . . ?
C01F C015 C00X 118.1(7) . . ?
C01N C016 C00Y 120.7(8) . . ?
C01N C016 H016 119.7 . . ?
C00Y C016 H016 119.7 . . ?
O3 C017 C01J 116.7(8) . . ?
O3 C017 C018 123.4(7) . . ?
C01J C017 C018 119.9(7) . . ?
O004 C018 C015 122.6(7) . . ?
O004 C018 C017 118.7(7) . . ?
C015 C018 C017 118.6(7) . . ?
O005 C019 C01G 121.1(8) . . ?
O005 C019 C00T 121.3(7) . . ?
C01G C019 C00T 117.6(8) . . ?
O5 C01A C01H 120.3(7) . . ?
O5 C01A C00R 120.7(8) . . ?
C01H C01A C00R 119.0(8) . . ?
C01K C01B C00S 119.8(8) . . ?
C01K C01B H01B 120.1 . . ?
C00S C01B H01B 120.1 . . ?
C01M C01C C00T 121.4(9) . . ?
C01M C01C H01C 119.3 . . ?
C00T C01C H01C 119.3 . . ?
C00W C01D C01E 121.1(7) . . ?
C00W C01D H01D 119.5 . . ?
C01E C01D H01D 119.5 . . ?
C012 C01E C01D 120.5(8) . . ?
C012 C01E H01E 119.7 . . ?
C01D C01E H01E 119.7 . . ?
C01O C01F C015 120.4(8) . . ?
C01O C01F H01F 119.8 . . ?
C015 C01F H01F 119.8 . . ?
C01P C01G O1 118.3(8) . . ?
C01P C01G C019 121.6(9) . . ?
O1 C01G C019 119.8(8) . . ?
C01K C01H C01A 122.7(8) . . ?
C01K C01H H01H 118.6 . . ?
C01A C01H H01H 118.6 . . ?
C013 C01I C010 121.0(9) . . ?
C013 C01I H01I 119.5 . . ?
C010 C01I H01I 119.5 . . ?
C017 C01J C01O 120.9(8) . . ?
C017 C01J H01J 119.5 . . ?
C01O C01J H01J 119.5 . . ?
C01B C01K C01H 119.6(8) . . ?
C01B C01K H01K 120.2 . . ?
C01H C01K H01K 120.2 . . ?
C01Q C01L O2 118.4(8) . . ?
C01Q C01L C014 121.8(8) . . ?
O2 C01L C014 119.7(8) . . ?
C01C C01M C01P 119.0(9) . . ?
C01C C01M H01M 120.5 . . ?
C01P C01M H01M 120.5 . . ?
C016 C01N C01Q 120.4(8) . . ?
C016 C01N H01N 119.8 . . ?
C01Q C01N H01N 119.8 . . ?
C01F C01O C01J 120.4(8) . . ?
C01F C01O H01O 119.8 . . ?
C01J C01O H01O 119.8 . . ?
C01G C01P C01M 121.4(9) . . ?
C01G C01P H01P 119.3 . . ?
C01M C01P H01P 119.3 . . ?
C01L C01Q C01N 120.0(8) . . ?
C01L C01Q H01Q 120.0 . . ?
C01N C01Q H01Q 120.0 . . ?
C01X C01R O3 112.7(10) . . ?
C01X C01R H01A 109.0 . . ?
O3 C01R H01A 109.0 . . ?
C01X C01R H01G 109.0 . . ?
O3 C01R H01G 109.0 . . ?
H01A C01R H01G 107.8 . . ?
O4 C01S C01Y 112.0(9) . . ?
O4 C01S H01L 109.2 . . ?
C01Y C01S H01L 109.2 . . ?
O4 C01S H01R 109.2 . . ?
C01Y C01S H01R 109.2 . . ?
H01L C01S H01R 107.9 . . ?
O00B C01U C01W 106.3(9) . . ?
O00B C01U H01S 110.5 . . ?
C01W C01U H01S 110.5 . . ?
O00B C01U H01T 110.5 . . ?
C01W C01U H01T 110.5 . . ?
H01S C01U H01T 108.7 . . ?
O2 C01V C2 107.0(13) . . ?
O2 C01V H01U 110.3 . . ?
C2 C01V H01U 110.3 . . ?
O2 C01V H01V 110.3 . . ?
C2 C01V H01V 110.3 . . ?
H01U C01V H01V 108.6 . . ?
C01U C01W H01W 109.5 . . ?
C01U C01W H01X 109.5 . . ?
H01W C01W H01X 109.5 . . ?
C01U C01W H01Y 109.5 . . ?
H01W C01W H01Y 109.5 . . ?
H01X C01W H01Y 109.5 . . ?
C01R C01X H01Z 109.5 . . ?
C01R C01X H010 109.5 . . ?
H01Z C01X H010 109.5 . . ?
C01R C01X H014 109.5 . . ?
H01Z C01X H014 109.5 . . ?
H010 C01X H014 109.5 . . ?
C01S C01Y H015 109.5 . . ?
C01S C01Y H017 109.5 . . ?
H015 C01Y H017 109.5 . . ?
C01S C01Y H018 109.5 . . ?
H015 C01Y H018 109.5 . . ?
H017 C01Y H018 109.5 . . ?
C1 C01Z O5 112.5(17) . . ?
C1 C01Z H019 109.1 . . ?
O5 C01Z H019 109.1 . . ?
C1 C01Z H020 109.1 . . ?
O5 C01Z H020 109.1 . . ?
H019 C01Z H020 107.8 . . ?
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
Fe01 O004 1.909(5) . ?
Fe01 O007 1.913(5) . ?
Fe01 O003 1.920(4) . ?
Fe01 N3 2.142(6) . ?
Fe01 N00J 2.178(5) . ?
Fe01 N2 2.197(6) . ?
N1 C00P 1.294(9) . ?
N1 N2 1.423(7) . ?
N1 Fe02 2.160(6) . ?
O1 C01G 1.371(10) . ?
O1 C4 1.400(13) . ?
C1 C01Z 1.36(2) . ?
C1 H1A 0.9300 . ?
C1 H1B 0.9300 . ?
Fe02 O009 1.903(5) . ?
Fe02 O005 1.906(5) . ?
Fe02 O008 1.911(5) . ?
Fe02 N4 2.138(5) . ?
Fe02 N00F 2.208(6) . ?
N2 C00U 1.284(9) . ?
O2 C01V 1.371(14) . ?
O2 C01L 1.383(10) . ?
C2 C01V 1.521(17) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
O003 C00V 1.312(8) . ?
N3 C5 1.304(8) . ?
N3 N4 1.421(7) . ?
O3 C017 1.350(9) . ?
O3 C01R 1.448(12) . ?
C3 C4 1.423(16) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
O004 C018 1.299(8) . ?
N4 C00Q 1.287(8) . ?
O4 C00W 1.365(9) . ?
O4 C01S 1.426(9) . ?
C4 H4A 0.9700 . ?
C4 H4AB 0.9700 . ?
O005 C019 1.314(9) . ?
C5 C00N 1.425(10) . ?
C5 H5 0.9300 . ?
O5 C01A 1.352(10) . ?
O5 C01Z 1.463(16) . ?
O007 C00M 1.310(9) . ?
O008 C00R 1.301(9) . ?
O009 C014 1.312(9) . ?
O00B C010 1.376(10) . ?
O00B C01U 1.436(10) . ?
N00F C011 1.296(9) . ?
N00F N00J 1.406(8) . ?
N00J C00X 1.295(9) . ?
C00M C00N 1.384(11) . ?
C00M C010 1.437(10) . ?
C00N C00Z 1.440(11) . ?
C00O C012 1.423(10) . ?
C00O C00V 1.431(10) . ?
C00O C00U 1.437(10) . ?
C00P C00S 1.441(9) . ?
C00P H00P 0.9300 . ?
C00Q C00Y 1.432(9) . ?
C00Q H00Q 0.9300 . ?
C00R C00S 1.410(11) . ?
C00R C01A 1.430(10) . ?
C00S C01B 1.405(11) . ?
C00T C011 1.412(10) . ?
C00T C01C 1.418(10) . ?
C00T C019 1.434(11) . ?
C00U H00U 0.9300 . ?
C00V C00W 1.416(9) . ?
C00W C01D 1.356(11) . ?
C00X C015 1.413(10) . ?
C00X H00X 0.9300 . ?
C00Y C016 1.412(10) . ?
C00Y C014 1.419(10) . ?
C00Z C013 1.369(11) . ?
C00Z H00Z 0.9300 . ?
C010 C01I 1.385(12) . ?
C011 H011 0.9300 . ?
C012 C01E 1.343(10) . ?
C012 H012 0.9300 . ?
C013 C01I 1.362(13) . ?
C013 H013 0.9300 . ?
C014 C01L 1.392(10) . ?
C015 C018 1.411(10) . ?
C015 C01F 1.413(11) . ?
C016 C01N 1.351(11) . ?
C016 H016 0.9300 . ?
C017 C01J 1.375(11) . ?
C017 C018 1.421(11) . ?
C019 C01G 1.397(11) . ?
C01A C01H 1.382(12) . ?
C01B C01K 1.372(10) . ?
C01B H01B 0.9300 . ?
C01C C01M 1.367(12) . ?
C01C H01C 0.9300 . ?
C01D C01E 1.401(11) . ?
C01D H01D 0.9300 . ?
C01E H01E 0.9300 . ?
C01F C01O 1.361(12) . ?
C01F H01F 0.9300 . ?
C01G C01P 1.368(12) . ?
C01H C01K 1.376(12) . ?
C01H H01H 0.9300 . ?
C01I H01I 0.9300 . ?
C01J C01O 1.396(11) . ?
C01J H01J 0.9300 . ?
C01K H01K 0.9300 . ?
C01L C01Q 1.367(12) . ?
C01M C01P 1.389(13) . ?
C01M H01M 0.9300 . ?
C01N C01Q 1.388(12) . ?
C01N H01N 0.9300 . ?
C01O H01O 0.9300 . ?
C01P H01P 0.9300 . ?
C01Q H01Q 0.9300 . ?
C01R C01X 1.447(15) . ?
C01R H01A 0.9700 . ?
C01R H01G 0.9700 . ?
C01S C01Y 1.439(15) . ?
C01S H01L 0.9700 . ?
C01S H01R 0.9700 . ?
C01U C01W 1.504(16) . ?
C01U H01S 0.9700 . ?
C01U H01T 0.9700 . ?
C01V H01U 0.9700 . ?
C01V H01V 0.9700 . ?
C01W H01W 0.9600 . ?
C01W H01X 0.9600 . ?
C01W H01Y 0.9600 . ?
C01X H01Z 0.9600 . ?
C01X H010 0.9600 . ?
C01X H014 0.9600 . ?
C01Y H015 0.9600 . ?
C01Y H017 0.9600 . ?
C01Y H018 0.9600 . ?
C01Z H019 0.9700 . ?
C01Z H020 0.9700 . ?
