#------------------------------------------------------------------------------
#$Date: 2022-10-12 04:29:51 +0300 (Wed, 12 Oct 2022) $
#$Revision: 278542 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/56/7245664.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_7245664
loop_
_publ_author_name
'Darii, Mariana'
'Mikosch, Annabel'
'van Leusen, Jan'
'Kravtsov, Victor Ch.'
'Dvornina, Elena G.'
'Clapco, Steliana T.'
'Ciloci, Alexandra'
'Kögerler, Paul'
'Baca, Svetlana G.'
_publ_section_title
;
 FeII/III and MnII complexes based on 2,4,6-tris(2-pyridyl)-triazine:
 synthesis, structures, magnetic and biological properties
;
_journal_issue                   45
_journal_name_full               'RSC Advances'
_journal_page_first              29034
_journal_page_last               29047
_journal_paper_doi               10.1039/D2RA04868J
_journal_volume                  12
_journal_year                    2022
_chemical_formula_sum            'C80 H123 Fe7 N7 O29'
_chemical_formula_weight         2037.80
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2021-09-09 deposited with the CCDC.	2022-10-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.01(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.887(18)
_cell_length_b                   12.069(9)
_cell_length_c                   35.14(2)
_cell_measurement_reflns_used    1332
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      15.27
_cell_measurement_theta_min      2.39
_cell_volume                     10038(12)
_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-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.848
_diffrn_measured_fraction_theta_max 1.000
_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  0.2388
_diffrn_reflns_av_unetI/netI     0.1989
_diffrn_reflns_Laue_measured_fraction_full 0.848
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            71446
_diffrn_reflns_point_group_measured_fraction_full 0.848
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         23.817
_diffrn_reflns_theta_min         1.219
_exptl_absorpt_coefficient_mu    1.056
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_description       plate
_exptl_crystal_F_000             4264
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.060
_exptl_transmission_factor_max   0.939
_exptl_transmission_factor_min   0.793
_refine_diff_density_max         0.729
_refine_diff_density_min         -1.062
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       0.00177(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1140
_refine_ls_number_reflns         15422
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1601
_refine_ls_R_factor_gt           0.0846
_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)+(0.0623P)²] 
 where P=(Fo²+2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1836
_refine_ls_wR_factor_ref         0.2276
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8095
_reflns_number_total             15422
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ra04868j2.cif
_cod_data_source_block           am287new
_cod_original_cell_volume        10036(12)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7245664
_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   0.801
_shelx_estimated_absorpt_t_max   0.939
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_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_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 0.75583(6) 0.24714(10) 0.89179(4) 0.0287(4) Uani 1 1 d . . . . .
Fe2 Fe 0.73368(5) 0.39012(9) 0.94932(4) 0.0252(3) Uani 1 1 d . . . . .
Fe3 Fe 0.63983(6) 0.39178(10) 0.85351(4) 0.0303(4) Uani 1 1 d . . . . .
Fe4 Fe 0.76097(5) 0.12568(9) 0.98314(4) 0.0265(3) Uani 1 1 d . . . . .
Fe5 Fe 0.71918(5) 0.10367(9) 1.05552(4) 0.0261(3) Uani 1 1 d . . . . .
Fe6 Fe 0.82358(5) -0.02060(10) 1.12800(4) 0.0290(4) Uani 1 1 d . . . . .
Fe7 Fe 0.80205(5) 0.24116(10) 1.13241(4) 0.0268(3) Uani 1 1 d . . . . .
C1 C 0.6440(4) 0.1514(7) 0.8432(3) 0.030(2) Uani 1 1 d . . . . .
C2 C 0.6222(4) 0.0620(7) 0.8119(3) 0.033(2) Uani 1 1 d . . . . .
C3 C 0.6336(5) 0.1073(9) 0.7740(3) 0.056(3) Uani 1 1 d . . . . .
H3A H 0.6086 0.1705 0.7636 0.084 Uiso 1 1 calc R U . . .
H3B H 0.6263 0.0490 0.7536 0.084 Uiso 1 1 calc R U . . .
H3C H 0.6731 0.1311 0.7807 0.084 Uiso 1 1 calc R U . . .
C4 C 0.5579(4) 0.0430(8) 0.8024(3) 0.050(3) Uani 1 1 d . . . . .
H4A H 0.5498 0.0186 0.8267 0.076 Uiso 1 1 calc R U . . .
H4B H 0.5454 -0.0141 0.7817 0.076 Uiso 1 1 calc R U . . .
H4C H 0.5377 0.1123 0.7928 0.076 Uiso 1 1 calc R U . . .
C5 C 0.6560(4) -0.0458(7) 0.8253(3) 0.046(3) Uani 1 1 d . . . . .
H5A H 0.6964 -0.0303 0.8314 0.069 Uiso 1 1 calc R U . . .
H5B H 0.6444 -0.1007 0.8038 0.069 Uiso 1 1 calc R U . . .
H5C H 0.6486 -0.0747 0.8493 0.069 Uiso 1 1 calc R U . . .
C6 C 0.7219(4) 0.3452(8) 0.8088(3) 0.032(2) Uani 1 1 d . . . . .
C7 C 0.7444(4) 0.3826(9) 0.7752(3) 0.048(3) Uani 1 1 d . . . . .
C8 C 0.7034(7) 0.3546(14) 0.7361(4) 0.140(7) Uani 1 1 d . U . . .
H8A H 0.6698 0.4014 0.7313 0.211 Uiso 1 1 calc R U . . .
H8B H 0.6925 0.2765 0.7360 0.211 Uiso 1 1 calc R U . . .
H8C H 0.7206 0.3672 0.7149 0.211 Uiso 1 1 calc R U . . .
C9 C 0.7996(6) 0.3228(12) 0.7768(5) 0.121(6) Uani 1 1 d . . . . .
H9A H 0.7947 0.2427 0.7789 0.181 Uiso 1 1 calc R U . . .
H9B H 0.8301 0.3485 0.8001 0.181 Uiso 1 1 calc R U . . .
H9C H 0.8093 0.3389 0.7524 0.181 Uiso 1 1 calc R U . . .
C10 C 0.7548(7) 0.5056(10) 0.7803(5) 0.122(6) Uani 1 1 d . . . . .
H10A H 0.7569 0.5375 0.7552 0.183 Uiso 1 1 calc R U . . .
H10B H 0.7905 0.5188 0.8015 0.183 Uiso 1 1 calc R U . . .
H10C H 0.7238 0.5404 0.7876 0.183 Uiso 1 1 calc R U . . .
C11 C 0.8165(4) 0.0292(7) 0.9246(3) 0.032(2) Uani 1 1 d . . . . .
C12 C 0.8558(4) -0.0604(7) 0.9177(3) 0.034(2) Uani 1 1 d . . . . .
C13 C 0.8238(5) -0.1151(8) 0.8778(3) 0.062(3) Uani 1 1 d . . . . .
H13A H 0.7914 -0.1563 0.8807 0.093 Uiso 1 1 calc R U . . .
H13B H 0.8491 -0.1661 0.8698 0.093 Uiso 1 1 calc R U . . .
H13C H 0.8105 -0.0579 0.8572 0.093 Uiso 1 1 calc R U . . .
C14 C 0.8717(4) -0.1446(8) 0.9510(3) 0.051(3) Uani 1 1 d . . . . .
H14A H 0.8866 -0.1064 0.9767 0.077 Uiso 1 1 calc R U . . .
H14B H 0.9007 -0.1945 0.9471 0.077 Uiso 1 1 calc R U . . .
H14C H 0.8382 -0.1876 0.9508 0.077 Uiso 1 1 calc R U . . .
C15 C 0.9100(4) -0.0044(8) 0.9144(3) 0.058(3) Uani 1 1 d . . . . .
H15A H 0.8999 0.0518 0.8932 0.088 Uiso 1 1 calc R U . . .
H15B H 0.9344 -0.0603 0.9079 0.088 Uiso 1 1 calc R U . . .
H15C H 0.9302 0.0309 0.9399 0.088 Uiso 1 1 calc R U . . .
C16 C 0.8427(4) 0.4127(7) 0.9305(3) 0.030(2) Uani 1 1 d . . . . .
C17 C 0.8988(4) 0.4737(7) 0.9334(3) 0.031(2) Uani 1 1 d . . . . .
C18 C 0.8846(4) 0.5490(9) 0.8957(3) 0.056(3) Uani 1 1 d . . . . .
H18A H 0.9177 0.5943 0.8965 0.084 Uiso 1 1 calc R U . . .
H18B H 0.8528 0.5975 0.8952 0.084 Uiso 1 1 calc R U . . .
H18C H 0.8745 0.5028 0.8716 0.084 Uiso 1 1 calc R U . . .
C19 C 0.9444(4) 0.3919(9) 0.9336(3) 0.061(3) Uani 1 1 d . . . . .
H19A H 0.9788 0.4319 0.9337 0.091 Uiso 1 1 calc R U . . .
H19B H 0.9318 0.3452 0.9096 0.091 Uiso 1 1 calc R U . . .
H19C H 0.9525 0.3453 0.9575 0.091 Uiso 1 1 calc R U . . .
C20 C 0.9170(4) 0.5445(7) 0.9714(3) 0.037(2) Uani 1 1 d . . . . .
H20A H 0.9272 0.4961 0.9949 0.055 Uiso 1 1 calc R U . . .
H20B H 0.8857 0.5928 0.9721 0.055 Uiso 1 1 calc R U . . .
H20C H 0.9496 0.5898 0.9714 0.055 Uiso 1 1 calc R U . . .
C21 C 0.6083(4) 0.4082(6) 0.9309(3) 0.024(2) Uani 1 1 d . . . . .
C22 C 0.5669(4) 0.4553(8) 0.9506(3) 0.037(2) Uani 1 1 d . . . . .
C23 C 0.5782(4) 0.4045(9) 0.9923(3) 0.056(3) Uani 1 1 d . . . . .
H23A H 0.5738 0.3239 0.9899 0.084 Uiso 1 1 calc R U . . .
H23B H 0.5513 0.4347 1.0048 0.084 Uiso 1 1 calc R U . . .
H23C H 0.6168 0.4225 1.0088 0.084 Uiso 1 1 calc R U . . .
C24 C 0.5787(4) 0.5800(7) 0.9554(3) 0.049(3) Uani 1 1 d . . . . .
H24A H 0.6173 0.5921 0.9731 0.073 Uiso 1 1 calc R U . . .
H24B H 0.5518 0.6147 0.9670 0.073 Uiso 1 1 calc R U . . .
H24C H 0.5746 0.6128 0.9292 0.073 Uiso 1 1 calc R U . . .
C25 C 0.5058(4) 0.4354(8) 0.9256(3) 0.045(3) Uani 1 1 d . . . . .
H25A H 0.4991 0.4679 0.8990 0.068 Uiso 1 1 calc R U . . .
H25B H 0.4805 0.4699 0.9387 0.068 Uiso 1 1 calc R U . . .
H25C H 0.4984 0.3555 0.9230 0.068 Uiso 1 1 calc R U . . .
C26 C 0.5813(4) 0.5459(7) 0.8180(3) 0.033(2) Uani 1 1 d . . . . .
C27 C 0.5460(4) 0.6473(7) 0.7983(3) 0.036(2) Uani 1 1 d . . . . .
C28 C 0.5483(4) 0.7322(7) 0.8314(3) 0.050(3) Uani 1 1 d . . . . .
H28A H 0.5872 0.7579 0.8434 0.075 Uiso 1 1 calc R U . . .
H28B H 0.5351 0.6973 0.8521 0.075 Uiso 1 1 calc R U . . .
H28C H 0.5239 0.7954 0.8200 0.075 Uiso 1 1 calc R U . . .
C29 C 0.4836(5) 0.6142(8) 0.7772(3) 0.063(3) Uani 1 1 d . . . . .
H29A H 0.4621 0.6799 0.7647 0.095 Uiso 1 1 calc R U . . .
H29B H 0.4672 0.5835 0.7969 0.095 Uiso 1 1 calc R U . . .
H29C H 0.4821 0.5585 0.7566 0.095 Uiso 1 1 calc R U . . .
C30 C 0.5732(4) 0.6927(8) 0.7679(3) 0.051(3) Uani 1 1 d . . . . .
H30A H 0.6133 0.7080 0.7814 0.076 Uiso 1 1 calc R U . . .
H30B H 0.5541 0.7613 0.7562 0.076 Uiso 1 1 calc R U . . .
H30C H 0.5697 0.6379 0.7467 0.076 Uiso 1 1 calc R U . . .
C31 C 0.6424(4) 0.0661(7) 0.9717(3) 0.0289(16) Uani 1 1 d . . . . .
C32 C 0.5847(4) 0.0269(7) 0.9472(3) 0.028(2) Uani 1 1 d . . . . .
C33 C 0.5586(5) 0.1201(10) 0.9176(4) 0.084(4) Uani 1 1 d . . . . .
H33A H 0.5551 0.1870 0.9324 0.125 Uiso 1 1 calc R U . . .
H33B H 0.5212 0.0973 0.9004 0.125 Uiso 1 1 calc R U . . .
H33C H 0.5830 0.1355 0.9010 0.125 Uiso 1 1 calc R U . . .
C34 C 0.5888(5) -0.0720(10) 0.9224(4) 0.092(4) Uani 1 1 d . U . . .
H34A H 0.6213 -0.0632 0.9124 0.139 Uiso 1 1 calc R U . . .
H34B H 0.5542 -0.0784 0.8997 0.139 Uiso 1 1 calc R U . . .
H34C H 0.5938 -0.1391 0.9388 0.139 Uiso 1 1 calc R U . . .
C35 C 0.5471(5) 0.0024(13) 0.9719(3) 0.111(6) Uani 1 1 d . . . . .
H35A H 0.5649 -0.0537 0.9920 0.167 Uiso 1 1 calc R U . . .
H35B H 0.5108 -0.0255 0.9546 0.167 Uiso 1 1 calc R U . . .
H35C H 0.5410 0.0703 0.9853 0.167 Uiso 1 1 calc R U . . .
C36 C 0.7062(4) -0.1109(7) 1.0970(3) 0.0289(16) Uani 1 1 d . . . . .
C37 C 0.6637(4) -0.1951(7) 1.1025(3) 0.030(2) Uani 1 1 d . . . . .
C38 C 0.6056(4) -0.1433(8) 1.0945(3) 0.045(3) Uani 1 1 d . . . . .
H38A H 0.6070 -0.0873 1.1149 0.068 Uiso 1 1 calc R U . . .
H38B H 0.5782 -0.2009 1.0953 0.068 Uiso 1 1 calc R U . . .
H38C H 0.5943 -0.1083 1.0680 0.068 Uiso 1 1 calc R U . . .
C39 C 0.6592(5) -0.2875(8) 1.0708(3) 0.056(3) Uani 1 1 d . . . . .
H39A H 0.6479 -0.2546 1.0440 0.084 Uiso 1 1 calc R U . . .
H39B H 0.6310 -0.3423 1.0724 0.084 Uiso 1 1 calc R U . . .
H39C H 0.6960 -0.3239 1.0759 0.084 Uiso 1 1 calc R U . . .
C40 C 0.6854(4) -0.2415(8) 1.1448(3) 0.048(3) Uani 1 1 d . . . . .
H40A H 0.7235 -0.2714 1.1495 0.072 Uiso 1 1 calc R U . . .
H40B H 0.6601 -0.3007 1.1479 0.072 Uiso 1 1 calc R U . . .
H40C H 0.6865 -0.1823 1.1641 0.072 Uiso 1 1 calc R U . . .
C41 C 0.8832(4) -0.1532(7) 1.1071(3) 0.034(2) Uani 1 1 d . . . . .
C42 C 0.9267(4) -0.2244(7) 1.0959(3) 0.036(2) Uani 1 1 d . . . . .
C43 C 0.8950(4) -0.2887(8) 1.0583(3) 0.056(3) Uani 1 1 d . . . . .
H43A H 0.9220 -0.3318 1.0491 0.083 Uiso 1 1 calc R U . . .
H43B H 0.8749 -0.2366 1.0373 0.083 Uiso 1 1 calc R U . . .
H43C H 0.8678 -0.3388 1.0643 0.083 Uiso 1 1 calc R U . . .
C44 C 0.9557(5) -0.3048(9) 1.1293(3) 0.071(4) Uani 1 1 d . . . . .
H44A H 0.9768 -0.2631 1.1532 0.107 Uiso 1 1 calc R U . . .
H44B H 0.9818 -0.3521 1.1207 0.107 Uiso 1 1 calc R U . . .
H44C H 0.9272 -0.3510 1.1356 0.107 Uiso 1 1 calc R U . . .
C45 C 0.9694(4) -0.1466(8) 1.0864(3) 0.059(3) Uani 1 1 d . . . . .
H45A H 0.9901 -0.1057 1.1106 0.088 Uiso 1 1 calc R U . . .
H45B H 0.9493 -0.0941 1.0655 0.088 Uiso 1 1 calc R U . . .
H45C H 0.9960 -0.1900 1.0769 0.088 Uiso 1 1 calc R U . . .
C46 C 0.8089(4) 0.0769(8) 1.1995(3) 0.030(2) Uani 1 1 d . . . . .
C47 C 0.7990(4) 0.0656(7) 1.2399(3) 0.035(2) Uani 1 1 d . . . . .
C48 C 0.7646(6) -0.0359(8) 1.2411(3) 0.077(4) Uani 1 1 d . . . . .
H48A H 0.7574 -0.0397 1.2670 0.116 Uiso 1 1 calc R U . . .
H48B H 0.7853 -0.1021 1.2376 0.116 Uiso 1 1 calc R U . . .
H48C H 0.7285 -0.0321 1.2196 0.116 Uiso 1 1 calc R U . . .
C49 C 0.7696(5) 0.1678(9) 1.2500(3) 0.063(4) Uani 1 1 d . . . . .
H49A H 0.7333 0.1786 1.2292 0.095 Uiso 1 1 calc R U . . .
H49B H 0.7935 0.2331 1.2512 0.095 Uiso 1 1 calc R U . . .
H49C H 0.7634 0.1571 1.2759 0.095 Uiso 1 1 calc R U . . .
C50 C 0.8582(5) 0.0539(12) 1.2708(3) 0.084(4) Uani 1 1 d . . . . .
H50A H 0.8549 0.0556 1.2979 0.126 Uiso 1 1 calc R U . . .
H50B H 0.8822 0.1153 1.2676 0.126 Uiso 1 1 calc R U . . .
H50C H 0.8750 -0.0166 1.2666 0.126 Uiso 1 1 calc R U . . .
C51 C 0.9179(4) 0.1563(8) 1.1564(3) 0.033(2) Uani 1 1 d . . . . .
C52 C 0.9787(4) 0.1773(7) 1.1801(3) 0.036(2) Uani 1 1 d . . . . .
C53 C 1.0156(4) 0.0764(8) 1.1796(3) 0.056(3) Uani 1 1 d . . . . .
H53A H 1.0229 0.0723 1.1538 0.083 Uiso 1 1 calc R U . . .
H53B H 0.9960 0.0090 1.1836 0.083 Uiso 1 1 calc R U . . .
H53C H 1.0515 0.0831 1.2012 0.083 Uiso 1 1 calc R U . . .
C54 C 0.9779(4) 0.1974(9) 1.2235(3) 0.054(3) Uani 1 1 d . . . . .
H54A H 1.0164 0.2130 1.2408 0.081 Uiso 1 1 calc R U . . .
H54B H 0.9635 0.1311 1.2332 0.081 Uiso 1 1 calc R U . . .
H54C H 0.9535 0.2606 1.2239 0.081 Uiso 1 1 calc R U . . .
C55 C 1.0015(4) 0.2788(8) 1.1653(3) 0.058(3) Uani 1 1 d . . . . .
H55A H 0.9972 0.2703 1.1368 0.087 Uiso 1 1 calc R U . . .
H55B H 1.0416 0.2878 1.1803 0.087 Uiso 1 1 calc R U . . .
H55C H 0.9805 0.3443 1.1692 0.087 Uiso 1 1 calc R U . . .
C56 C 0.6769(4) 0.2492(7) 1.1103(3) 0.033(2) Uani 1 1 d . . . . .
C57 C 0.6239(4) 0.2832(8) 1.1206(3) 0.037(3) Uani 1 1 d . . . . .
C58 C 0.5706(4) 0.2472(8) 1.0887(3) 0.051(3) Uani 1 1 d . . . . .
H58A H 0.5689 0.1661 1.0877 0.076 Uiso 1 1 calc R U . . .
H58B H 0.5707 0.2762 1.0627 0.076 Uiso 1 1 calc R U . . .
H58C H 0.5376 0.2759 1.0952 0.076 Uiso 1 1 calc R U . . .
C59 C 0.6265(5) 0.2381(11) 1.1612(3) 0.082(5) Uani 1 1 d . . . . .
H59A H 0.6239 0.1571 1.1599 0.122 Uiso 1 1 calc R U . . .
H59B H 0.5949 0.2680 1.1691 0.122 Uiso 1 1 calc R U . . .
H59C H 0.6622 0.2600 1.1809 0.122 Uiso 1 1 calc R U . . .
C60 C 0.6265(5) 0.4128(8) 1.1224(4) 0.072(4) Uani 1 1 d . . . . .
H60A H 0.5932 0.4414 1.1284 0.108 Uiso 1 1 calc R U . . .
H60B H 0.6272 0.4419 1.0965 0.108 Uiso 1 1 calc R U . . .
H60C H 0.6607 0.4363 1.1433 0.108 Uiso 1 1 calc R U . . .
C61 C 0.7103(4) 0.6414(7) 0.9282(3) 0.031(2) Uani 1 1 d . . . . .
H61 H 0.6985 0.6175 0.9011 0.037 Uiso 1 1 calc R U . . .
C62 C 0.7109(4) 0.7537(7) 0.9367(3) 0.036(2) Uani 1 1 d . . . . .
H62 H 0.6994 0.8063 0.9156 0.043 Uiso 1 1 calc R U . . .
C63 C 0.7282(4) 0.7885(7) 0.9758(3) 0.032(2) Uani 1 1 d . . . . .
H63 H 0.7283 0.8652 0.9820 0.038 Uiso 1 1 calc R U . . .
C64 C 0.7454(4) 0.7108(7) 1.0061(3) 0.028(2) Uani 1 1 d . . . . .
H64 H 0.7583 0.7332 1.0333 0.034 Uiso 1 1 calc R U . . .
C65 C 0.7435(4) 0.5992(7) 0.9959(3) 0.028(2) Uani 1 1 d . . . . .
C66 C 0.7630(4) 0.5092(7) 1.0263(3) 0.027(2) Uani 1 1 d . . . . .
C67 C 0.7893(3) 0.4554(7) 1.0909(3) 0.025(2) Uani 1 1 d . . . . .
C68 C 0.7821(4) 0.3174(6) 1.0408(2) 0.024(2) Uani 1 1 d . . . . .
C69 C 0.8075(4) 0.4864(7) 1.1333(2) 0.025(2) Uani 1 1 d . . . . .
C70 C 0.8164(4) 0.5970(7) 1.1458(3) 0.033(2) Uani 1 1 d . . . . .
H70 H 0.8072 0.6556 1.1269 0.040 Uiso 1 1 calc R U . . .
C71 C 0.8393(4) 0.6199(7) 1.1870(3) 0.034(2) Uani 1 1 d . . . . .
H71 H 0.8460 0.6941 1.1963 0.041 Uiso 1 1 calc R U . . .
C72 C 0.8516(4) 0.5328(7) 1.2135(3) 0.036(2) Uani 1 1 d . . . . .
H72 H 0.8677 0.5451 1.2414 0.043 Uiso 1 1 calc R U . . .
C73 C 0.8397(4) 0.4253(7) 1.1981(3) 0.031(2) Uani 1 1 d . . . . .
H73 H 0.8472 0.3650 1.2164 0.037 Uiso 1 1 calc R U . . .
C74 C 0.8413(4) 0.2810(7) 1.0400(2) 0.027(2) Uani 1 1 d . . . . .
C75 C 0.8898(4) 0.3446(7) 1.0578(2) 0.028(2) Uani 1 1 d . . . . .
H75 H 0.8871 0.4121 1.0710 0.034 Uiso 1 1 calc R U . . .
C76 C 0.9415(4) 0.3086(7) 1.0559(3) 0.037(2) Uani 1 1 d . . . . .
H76 H 0.9751 0.3494 1.0682 0.045 Uiso 1 1 calc R U . . .
C77 C 0.9430(4) 0.2109(8) 1.0357(3) 0.037(2) Uani 1 1 d . . . . .
H77 H 0.9780 0.1840 1.0339 0.045 Uiso 1 1 calc R U . . .
C78 C 0.8941(4) 0.1522(7) 1.0181(3) 0.035(2) Uani 1 1 d . . . . .
H78 H 0.8963 0.0847 1.0047 0.042 Uiso 1 1 calc R U . . .
C79 C 0.9379(5) 0.3172(10) 0.3113(3) 0.050(3) Uani 1 1 d . . . . .
C80 C 0.9745(4) 0.2250(8) 0.3293(3) 0.046(3) Uani 1 1 d . . . . .
H80A H 1.0113 0.2535 0.3457 0.069 Uiso 1 1 calc R U . . .
H80B H 0.9796 0.1770 0.3082 0.069 Uiso 1 1 calc R U . . .
H80C H 0.9573 0.1824 0.3463 0.069 Uiso 1 1 calc R U . . .
O1 O 0.7099(2) 0.3821(4) 0.89164(17) 0.0306(15) Uani 1 1 d . . . . .
O2 O 0.7573(2) 0.2410(4) 0.94777(16) 0.0249(14) Uani 1 1 d . . . . .
O3 O 0.7852(2) 0.1075(4) 1.10323(16) 0.0278(15) Uani 1 1 d . . . . .
O4 O 0.7588(2) 0.0131(4) 1.02493(16) 0.0236(14) Uani 1 1 d . . . . .
O5 O 0.7442(2) 0.2287(4) 1.02695(15) 0.0237(14) Uani 1 1 d . . . . .
O6 O 0.6913(3) 0.1425(5) 0.86800(18) 0.0342(16) Uani 1 1 d . . . . .
O7 O 0.6120(3) 0.2354(5) 0.84071(18) 0.0351(16) Uani 1 1 d . . . . .
O8 O 0.7530(3) 0.2794(5) 0.83473(18) 0.0393(17) Uani 1 1 d . . . . .
O9 O 0.6746(3) 0.3802(5) 0.80901(18) 0.0367(16) Uani 1 1 d . . . . .
O10 O 0.8043(2) 0.1068(5) 0.89978(18) 0.0317(15) Uani 1 1 d . . . . .
O11 O 0.8005(2) 0.0210(4) 0.95568(18) 0.0312(15) Uani 1 1 d . . . . .
O12 O 0.8300(2) 0.3329(4) 0.90623(17) 0.0297(15) Uani 1 1 d . . . . .
O13 O 0.8139(2) 0.4463(5) 0.95206(18) 0.0318(15) Uani 1 1 d . . . . .
O14 O 0.6551(2) 0.3747(4) 0.95303(17) 0.0284(15) Uani 1 1 d . . . . .
O15 O 0.5945(2) 0.4119(5) 0.89314(18) 0.0327(15) Uani 1 1 d . . . . .
O16 O 0.6303(3) 0.5603(5) 0.84325(18) 0.0365(16) Uani 1 1 d . . . . .
O17 O 0.5628(3) 0.4482(5) 0.80949(18) 0.0377(16) Uani 1 1 d . . . . .
O18 O 0.6809(2) 0.0749(4) 0.95567(17) 0.0255(14) Uani 1 1 d . . . . .
O19 O 0.6491(2) 0.0897(4) 1.00818(17) 0.0305(15) Uani 1 1 d . . . . .
O20 O 0.6853(2) -0.0238(4) 1.07733(17) 0.0324(15) Uani 1 1 d . . . . .
O21 O 0.7578(2) -0.1290(4) 1.11038(17) 0.0282(15) Uani 1 1 d . . . . .
O22 O 0.8755(3) -0.1644(5) 1.14047(19) 0.0335(16) Uani 1 1 d . . . . .
O23 O 0.8569(3) -0.0757(5) 1.08335(18) 0.0339(16) Uani 1 1 d . . . . .
O24 O 0.8084(3) -0.0110(5) 1.17978(17) 0.0354(16) Uani 1 1 d . . . . .
O25 O 0.8178(2) 0.1741(4) 1.18824(17) 0.0284(15) Uani 1 1 d . . . . .
O26 O 0.8996(2) 0.0551(5) 1.15304(18) 0.0342(16) Uani 1 1 d . . . . .
O27 O 0.8864(2) 0.2386(4) 1.14174(17) 0.0267(14) Uani 1 1 d . . . . .
O28 O 0.6711(2) 0.2049(5) 1.07710(18) 0.0303(15) Uani 1 1 d . . . . .
O29 O 0.7241(3) 0.2659(4) 1.13709(18) 0.0315(15) Uani 1 1 d . . . . .
N1 N 0.7262(3) 0.5657(5) 0.9577(2) 0.0231(17) Uani 1 1 d . . . . .
N2 N 0.7626(3) 0.4081(5) 1.0121(2) 0.0221(17) Uani 1 1 d . . . . .
N3 N 0.7881(3) 0.3476(5) 1.0825(2) 0.0246(17) Uani 1 1 d . . . . .
N4 N 0.7784(3) 0.5401(6) 1.0651(2) 0.0308(19) Uani 1 1 d . . . . .
N5 N 0.8187(3) 0.4036(5) 1.1598(2) 0.0262(18) Uani 1 1 d . . . . .
N6 N 0.8429(3) 0.1880(5) 1.0193(2) 0.0287(18) Uani 1 1 d . . . . .
N7 N 0.9090(4) 0.3911(8) 0.2989(3) 0.064(3) 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'
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'
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
O2 Fe1 O1 82.3(2) . . ?
O2 Fe1 O6 99.1(2) . . ?
O1 Fe1 O6 97.4(3) . . ?
O2 Fe1 O8 171.0(2) . . ?
O1 Fe1 O8 89.8(2) . . ?
O6 Fe1 O8 86.0(3) . . ?
O2 Fe1 O12 92.0(2) . . ?
O1 Fe1 O12 93.5(2) . . ?
O6 Fe1 O12 165.3(2) . . ?
O8 Fe1 O12 84.3(2) . . ?
O2 Fe1 O10 90.2(2) . . ?
O1 Fe1 O10 172.5(2) . . ?
O6 Fe1 O10 84.2(2) . . ?
O8 Fe1 O10 97.7(2) . . ?
O12 Fe1 O10 86.3(2) . . ?
O2 Fe1 Fe2 41.83(15) . . ?
O1 Fe1 Fe2 42.78(17) . . ?
O6 Fe1 Fe2 111.85(18) . . ?
O8 Fe1 Fe2 129.37(18) . . ?
O12 Fe1 Fe2 82.81(17) . . ?
O10 Fe1 Fe2 129.88(18) . . ?
O2 Fe2 O1 85.4(2) . . ?
O2 Fe2 O14 103.3(2) . . ?
O1 Fe2 O14 94.3(2) . . ?
O2 Fe2 O13 90.5(2) . . ?
O1 Fe2 O13 92.5(2) . . ?
O14 Fe2 O13 165.0(2) . . ?
O2 Fe2 N2 96.8(2) . . ?
O1 Fe2 N2 176.3(3) . . ?
O14 Fe2 N2 88.0(2) . . ?
O13 Fe2 N2 84.6(2) . . ?
O2 Fe2 N1 167.5(3) . . ?
O1 Fe2 N1 100.5(2) . . ?
O14 Fe2 N1 87.4(2) . . ?
O13 Fe2 N1 78.2(2) . . ?
N2 Fe2 N1 76.8(3) . . ?
O2 Fe2 Fe1 43.42(16) . . ?
O1 Fe2 Fe1 44.43(16) . . ?
O14 Fe2 Fe1 113.41(17) . . ?
O13 Fe2 Fe1 80.58(17) . . ?
N2 Fe2 Fe1 136.80(18) . . ?
N1 Fe2 Fe1 137.68(19) . . ?
O1 Fe3 O7 106.6(2) . . ?
O1 Fe3 O9 91.3(3) . . ?
O7 Fe3 O9 87.8(2) . . ?
O1 Fe3 O15 96.2(3) . . ?
O7 Fe3 O15 92.3(2) . . ?
O9 Fe3 O15 172.1(3) . . ?
O1 Fe3 O16 102.8(2) . . ?
O7 Fe3 O16 150.6(3) . . ?
O9 Fe3 O16 89.2(2) . . ?
O15 Fe3 O16 86.8(2) . . ?
O1 Fe3 O17 165.2(2) . . ?
O7 Fe3 O17 88.2(2) . . ?
O9 Fe3 O17 88.0(3) . . ?
O15 Fe3 O17 84.1(2) . . ?
O16 Fe3 O17 62.5(2) . . ?
O1 Fe3 C26 134.2(3) . . ?
O7 Fe3 C26 119.2(3) . . ?
O9 Fe3 C26 89.3(3) . . ?
O15 Fe3 C26 83.8(3) . . ?
O16 Fe3 C26 31.4(3) . . ?
O17 Fe3 C26 31.1(3) . . ?
O2 Fe4 O4 172.3(2) . . ?
O2 Fe4 O11 94.6(2) . . ?
O4 Fe4 O11 93.1(2) . . ?
O2 Fe4 O18 94.0(2) . . ?
O4 Fe4 O18 84.2(2) . . ?
O11 Fe4 O18 97.8(2) . . ?
O2 Fe4 O5 93.8(2) . . ?
O4 Fe4 O5 79.1(2) . . ?
O11 Fe4 O5 161.5(2) . . ?
O18 Fe4 O5 98.0(2) . . ?
O2 Fe4 N6 88.6(3) . . ?
O4 Fe4 N6 92.3(2) . . ?
O11 Fe4 N6 89.3(3) . . ?
O18 Fe4 N6 172.1(2) . . ?
O5 Fe4 N6 74.4(2) . . ?
O3 Fe5 O4 92.9(2) . . ?
O3 Fe5 O19 175.6(2) . . ?
O4 Fe5 O19 87.4(2) . . ?
O3 Fe5 O28 95.9(2) . . ?
O4 Fe5 O28 170.1(2) . . ?
O19 Fe5 O28 84.2(2) . . ?
O3 Fe5 O5 95.9(2) . . ?
O4 Fe5 O5 82.0(2) . . ?
O19 Fe5 O5 88.5(2) . . ?
O28 Fe5 O5 92.5(2) . . ?
O3 Fe5 O20 91.8(2) . . ?
O4 Fe5 O20 96.9(2) . . ?
O19 Fe5 O20 83.8(2) . . ?
O28 Fe5 O20 87.3(2) . . ?
O5 Fe5 O20 172.3(2) . . ?
O3 Fe6 O24 99.4(2) . . ?
O3 Fe6 O21 98.1(2) . . ?
O24 Fe6 O21 87.3(2) . . ?
O3 Fe6 O26 95.9(2) . . ?
O24 Fe6 O26 89.6(3) . . ?
O21 Fe6 O26 166.0(2) . . ?
O3 Fe6 O23 100.2(2) . . ?
O24 Fe6 O23 160.3(2) . . ?
O21 Fe6 O23 92.0(2) . . ?
O26 Fe6 O23 86.3(2) . . ?
O3 Fe6 O22 162.6(2) . . ?
O24 Fe6 O22 97.8(2) . . ?
O21 Fe6 O22 85.3(2) . . ?
O26 Fe6 O22 81.6(2) . . ?
O23 Fe6 O22 62.6(2) . . ?
O3 Fe6 C41 131.9(3) . . ?
O24 Fe6 C41 128.5(3) . . ?
O21 Fe6 C41 89.6(3) . . ?
O26 Fe6 C41 81.6(3) . . ?
O23 Fe6 C41 31.8(3) . . ?
O22 Fe6 C41 30.8(3) . . ?
O3 Fe7 O29 96.5(2) . . ?
O3 Fe7 O27 96.9(2) . . ?
O29 Fe7 O27 164.7(2) . . ?
O3 Fe7 O25 97.3(2) . . ?
O29 Fe7 O25 83.4(2) . . ?
O27 Fe7 O25 87.6(2) . . ?
O3 Fe7 N3 96.7(3) . . ?
O29 Fe7 N3 93.5(2) . . ?
O27 Fe7 N3 92.3(2) . . ?
O25 Fe7 N3 165.9(2) . . ?
O3 Fe7 N5 173.8(3) . . ?
O29 Fe7 N5 83.5(2) . . ?
O27 Fe7 N5 84.0(2) . . ?
O25 Fe7 N5 88.8(2) . . ?
N3 Fe7 N5 77.2(3) . . ?
O6 C1 O7 123.8(8) . . ?
O6 C1 C2 120.0(8) . . ?
O7 C1 C2 116.1(8) . . ?
C1 C2 C5 109.9(8) . . ?
C1 C2 C3 104.6(8) . . ?
C5 C2 C3 109.5(8) . . ?
C1 C2 C4 112.2(7) . . ?
C5 C2 C4 111.8(8) . . ?
C3 C2 C4 108.6(8) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O9 C6 O8 124.7(8) . . ?
O9 C6 C7 118.4(9) . . ?
O8 C6 C7 116.9(9) . . ?
C8 C7 C10 112.4(12) . . ?
C8 C7 C6 109.9(10) . . ?
C10 C7 C6 106.8(9) . . ?
C8 C7 C9 106.2(12) . . ?
C10 C7 C9 109.8(11) . . ?
C6 C7 C9 111.7(9) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O10 C11 O11 125.5(8) . . ?
O10 C11 C12 116.7(8) . . ?
O11 C11 C12 117.7(8) . . ?
C14 C12 C11 112.4(8) . . ?
C14 C12 C13 111.0(8) . . ?
C11 C12 C13 105.9(8) . . ?
C14 C12 C15 109.1(8) . . ?
C11 C12 C15 108.6(8) . . ?
C13 C12 C15 109.8(8) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O13 C16 O12 125.6(9) . . ?
O13 C16 C17 118.4(8) . . ?
O12 C16 C17 116.0(8) . . ?
C19 C17 C20 110.2(8) . . ?
C19 C17 C16 110.6(8) . . ?
C20 C17 C16 109.8(7) . . ?
C19 C17 C18 111.0(8) . . ?
C20 C17 C18 110.2(8) . . ?
C16 C17 C18 105.0(7) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O14 C21 O15 124.2(8) . . ?
O14 C21 C22 118.0(8) . . ?
O15 C21 C22 117.7(8) . . ?
C21 C22 C25 112.0(8) . . ?
C21 C22 C23 109.7(8) . . ?
C25 C22 C23 110.2(8) . . ?
C21 C22 C24 106.4(7) . . ?
C25 C22 C24 110.0(8) . . ?
C23 C22 C24 108.4(8) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O17 C26 O16 119.2(8) . . ?
O17 C26 C27 121.2(9) . . ?
O16 C26 C27 119.5(8) . . ?
O17 C26 Fe3 61.9(5) . . ?
O16 C26 Fe3 57.4(4) . . ?
C27 C26 Fe3 176.2(7) . . ?
C30 C27 C26 106.5(8) . . ?
C30 C27 C28 111.6(8) . . ?
C26 C27 C28 107.8(7) . . ?
C30 C27 C29 110.6(8) . . ?
C26 C27 C29 111.0(8) . . ?
C28 C27 C29 109.2(8) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O18 C31 O19 123.5(8) . . ?
O18 C31 C32 119.8(8) . . ?
O19 C31 C32 116.7(8) . . ?
C35 C32 C34 110.4(9) . . ?
C35 C32 C31 113.0(8) . . ?
C34 C32 C31 110.9(8) . . ?
C35 C32 C33 109.4(10) . . ?
C34 C32 C33 106.3(9) . . ?
C31 C32 C33 106.6(7) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O21 C36 O20 123.2(8) . . ?
O21 C36 C37 120.8(8) . . ?
O20 C36 C37 115.9(8) . . ?
C38 C37 C40 111.3(8) . . ?
C38 C37 C36 111.1(7) . . ?
C40 C37 C36 108.6(8) . . ?
C38 C37 C39 108.0(8) . . ?
C40 C37 C39 111.2(8) . . ?
C36 C37 C39 106.7(7) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O22 C41 O23 119.4(8) . . ?
O22 C41 C42 120.5(9) . . ?
O23 C41 C42 119.9(9) . . ?
O22 C41 Fe6 60.4(5) . . ?
O23 C41 Fe6 59.1(4) . . ?
C42 C41 Fe6 172.2(6) . . ?
C44 C42 C43 109.8(9) . . ?
C44 C42 C41 111.3(8) . . ?
C43 C42 C41 107.0(8) . . ?
C44 C42 C45 111.4(9) . . ?
C43 C42 C45 109.3(8) . . ?
C41 C42 C45 107.9(7) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O24 C46 O25 124.9(8) . . ?
O24 C46 C47 117.4(8) . . ?
O25 C46 C47 117.7(8) . . ?
C48 C47 C46 111.0(8) . . ?
C48 C47 C49 109.5(9) . . ?
C46 C47 C49 111.7(8) . . ?
C48 C47 C50 109.5(9) . . ?
C46 C47 C50 105.6(8) . . ?
C49 C47 C50 109.4(9) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O27 C51 O26 123.0(9) . . ?
O27 C51 C52 118.7(8) . . ?
O26 C51 C52 118.2(8) . . ?
C51 C52 C55 111.6(8) . . ?
C51 C52 C53 111.4(8) . . ?
C55 C52 C53 110.7(9) . . ?
C51 C52 C54 104.7(8) . . ?
C55 C52 C54 109.4(8) . . ?
C53 C52 C54 108.9(8) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O28 C56 O29 124.8(9) . . ?
O28 C56 C57 118.5(9) . . ?
O29 C56 C57 116.7(9) . . ?
C59 C57 C58 111.5(9) . . ?
C59 C57 C56 109.9(8) . . ?
C58 C57 C56 111.8(8) . . ?
C59 C57 C60 109.5(9) . . ?
C58 C57 C60 109.4(8) . . ?
C56 C57 C60 104.5(8) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N1 C61 C62 121.0(9) . . ?
N1 C61 H61 119.5 . . ?
C62 C61 H61 119.5 . . ?
C63 C62 C61 119.6(9) . . ?
C63 C62 H62 120.2 . . ?
C61 C62 H62 120.2 . . ?
C62 C63 C64 119.3(8) . . ?
C62 C63 H63 120.4 . . ?
C64 C63 H63 120.4 . . ?
C63 C64 C65 118.8(9) . . ?
C63 C64 H64 120.6 . . ?
C65 C64 H64 120.6 . . ?
N1 C65 C64 121.7(8) . . ?
N1 C65 C66 115.4(7) . . ?
C64 C65 C66 122.8(8) . . ?
N2 C66 N4 127.3(8) . . ?
N2 C66 C65 116.0(8) . . ?
N4 C66 C65 116.7(8) . . ?
N3 C67 N4 127.6(8) . . ?
N3 C67 C69 117.0(8) . . ?
N4 C67 C69 115.4(7) . . ?
O5 C68 N2 106.6(7) . . ?
O5 C68 N3 112.5(6) . . ?
N2 C68 N3 114.2(6) . . ?
O5 C68 C74 108.5(6) . . ?
N2 C68 C74 108.4(6) . . ?
N3 C68 C74 106.5(7) . . ?
N5 C69 C70 121.1(8) . . ?
N5 C69 C67 116.7(7) . . ?
C70 C69 C67 122.1(8) . . ?
C69 C70 C71 118.9(8) . . ?
C69 C70 H70 120.6 . . ?
C71 C70 H70 120.6 . . ?
C72 C71 C70 118.7(8) . . ?
C72 C71 H71 120.6 . . ?
C70 C71 H71 120.6 . . ?
C71 C72 C73 118.0(9) . . ?
C71 C72 H72 121.0 . . ?
C73 C72 H72 121.0 . . ?
N5 C73 C72 123.4(8) . . ?
N5 C73 H73 118.3 . . ?
C72 C73 H73 118.3 . . ?
N6 C74 C75 122.1(8) . . ?
N6 C74 C68 115.7(7) . . ?
C75 C74 C68 122.1(8) . . ?
C76 C75 C74 119.6(8) . . ?
C76 C75 H75 120.2 . . ?
C74 C75 H75 120.2 . . ?
C75 C76 C77 117.7(8) . . ?
C75 C76 H76 121.1 . . ?
C77 C76 H76 121.1 . . ?
C78 C77 C76 120.7(9) . . ?
C78 C77 H77 119.7 . . ?
C76 C77 H77 119.7 . . ?
N6 C78 C77 121.9(9) . . ?
N6 C78 H78 119.1 . . ?
C77 C78 H78 119.1 . . ?
N7 C79 C80 176.7(11) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
Fe3 O1 Fe2 132.4(3) . . ?
Fe3 O1 Fe1 117.9(3) . . ?
Fe2 O1 Fe1 92.8(2) . . ?
Fe4 O2 Fe2 130.2(3) . . ?
Fe4 O2 Fe1 133.3(3) . . ?
Fe2 O2 Fe1 94.8(2) . . ?
Fe6 O3 Fe7 117.0(3) . . ?
Fe6 O3 Fe5 123.3(3) . . ?
Fe7 O3 Fe5 118.3(3) . . ?
Fe5 O4 Fe4 98.8(2) . . ?
C68 O5 Fe5 132.4(5) . . ?
C68 O5 Fe4 115.8(5) . . ?
Fe5 O5 Fe4 94.8(2) . . ?
C1 O6 Fe1 134.7(6) . . ?
C1 O7 Fe3 124.5(6) . . ?
C6 O8 Fe1 131.0(6) . . ?
C6 O9 Fe3 131.2(6) . . ?
C11 O10 Fe1 136.1(6) . . ?
C11 O11 Fe4 133.4(6) . . ?
C16 O12 Fe1 125.0(6) . . ?
C16 O13 Fe2 125.7(6) . . ?
C21 O14 Fe2 131.9(6) . . ?
C21 O15 Fe3 132.7(6) . . ?
C26 O16 Fe3 91.2(5) . . ?
C26 O17 Fe3 87.0(5) . . ?
C31 O18 Fe4 126.0(6) . . ?
C31 O19 Fe5 131.4(6) . . ?
C36 O20 Fe5 133.4(6) . . ?
C36 O21 Fe6 129.9(5) . . ?
C41 O22 Fe6 88.8(5) . . ?
C41 O23 Fe6 89.1(5) . . ?
C46 O24 Fe6 125.7(6) . . ?
C46 O25 Fe7 131.3(6) . . ?
C51 O26 Fe6 135.5(6) . . ?
C51 O27 Fe7 123.8(6) . . ?
C56 O28 Fe5 134.4(6) . . ?
C56 O29 Fe7 127.3(6) . . ?
C65 N1 C61 119.6(7) . . ?
C65 N1 Fe2 114.8(5) . . ?
C61 N1 Fe2 125.3(6) . . ?
C66 N2 C68 117.9(7) . . ?
C66 N2 Fe2 116.9(6) . . ?
C68 N2 Fe2 125.1(5) . . ?
C67 N3 C68 116.8(7) . . ?
C67 N3 Fe7 115.0(6) . . ?
C68 N3 Fe7 128.0(5) . . ?
C67 N4 C66 114.1(7) . . ?
C73 N5 C69 119.8(7) . . ?
C73 N5 Fe7 126.7(6) . . ?
C69 N5 Fe7 113.5(6) . . ?
C74 N6 C78 117.9(8) . . ?
C74 N6 Fe4 115.2(6) . . ?
C78 N6 Fe4 126.2(6) . . ?
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
Fe1 O2 1.957(5) . ?
Fe1 O1 1.989(5) . ?
Fe1 O6 2.010(6) . ?
Fe1 O8 2.022(6) . ?
Fe1 O12 2.039(6) . ?
Fe1 O10 2.048(6) . ?
Fe1 Fe2 2.838(2) . ?
Fe2 O2 1.900(5) . ?
Fe2 O1 1.930(6) . ?
Fe2 O14 2.007(6) . ?
Fe2 O13 2.082(6) . ?
Fe2 N2 2.108(7) . ?
Fe2 N1 2.155(7) . ?
Fe3 O1 1.844(6) . ?
Fe3 O7 2.012(6) . ?
Fe3 O9 2.012(6) . ?
Fe3 O15 2.059(6) . ?
Fe3 O16 2.067(6) . ?
Fe3 O17 2.167(6) . ?
Fe3 C26 2.453(9) . ?
Fe4 O2 1.849(5) . ?
Fe4 O4 2.014(5) . ?
Fe4 O11 2.020(6) . ?
Fe4 O18 2.023(6) . ?
Fe4 O5 2.118(5) . ?
Fe4 N6 2.175(7) . ?
Fe5 O3 1.951(6) . ?
Fe5 O4 1.994(5) . ?
Fe5 O19 2.011(6) . ?
Fe5 O28 2.014(6) . ?
Fe5 O5 2.016(5) . ?
Fe5 O20 2.016(6) . ?
Fe6 O3 1.884(5) . ?
Fe6 O24 1.972(6) . ?
Fe6 O21 2.036(6) . ?
Fe6 O26 2.040(6) . ?
Fe6 O23 2.097(6) . ?
Fe6 O22 2.126(6) . ?
Fe6 C41 2.444(9) . ?
Fe7 O3 1.887(5) . ?
Fe7 O29 2.018(6) . ?
Fe7 O27 2.022(6) . ?
Fe7 O25 2.045(6) . ?
Fe7 N3 2.113(7) . ?
Fe7 N5 2.167(7) . ?
C1 O6 1.234(10) . ?
C1 O7 1.275(10) . ?
C1 C2 1.515(12) . ?
C2 C5 1.541(12) . ?
C2 C3 1.546(12) . ?
C2 C4 1.546(12) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 O9 1.254(11) . ?
C6 O8 1.275(11) . ?
C6 C7 1.522(13) . ?
C7 C8 1.476(17) . ?
C7 C10 1.508(15) . ?
C7 C9 1.539(15) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 O10 1.250(10) . ?
C11 O11 1.279(10) . ?
C11 C12 1.527(12) . ?
C12 C14 1.508(12) . ?
C12 C13 1.532(13) . ?
C12 C15 1.545(12) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 O13 1.260(10) . ?
C16 O12 1.261(10) . ?
C16 C17 1.553(12) . ?
C17 C19 1.504(12) . ?
C17 C20 1.530(12) . ?
C17 C18 1.556(12) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 O14 1.252(10) . ?
C21 O15 1.264(10) . ?
C21 C22 1.519(12) . ?
C22 C25 1.522(12) . ?
C22 C23 1.529(12) . ?
C22 C24 1.533(12) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 O17 1.268(10) . ?
C26 O16 1.280(10) . ?
C26 C27 1.539(12) . ?
C27 C30 1.530(13) . ?
C27 C28 1.541(12) . ?
C27 C29 1.552(13) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 O18 1.255(10) . ?
C31 O19 1.274(10) . ?
C31 C32 1.505(12) . ?
C32 C35 1.488(13) . ?
C32 C34 1.501(13) . ?
C32 C33 1.532(13) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 O21 1.244(10) . ?
C36 O20 1.277(10) . ?
C36 C37 1.521(12) . ?
C37 C38 1.518(12) . ?
C37 C40 1.521(12) . ?
C37 C39 1.557(12) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 O22 1.251(10) . ?
C41 O23 1.289(10) . ?
C41 C42 1.527(12) . ?
C42 C44 1.522(13) . ?
C42 C43 1.525(13) . ?
C42 C45 1.530(13) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 O24 1.265(10) . ?
C46 O25 1.279(10) . ?
C46 C47 1.521(12) . ?
C47 C48 1.503(12) . ?
C47 C49 1.528(12) . ?
C47 C50 1.543(14) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 O27 1.272(10) . ?
C51 O26 1.295(10) . ?
C51 C52 1.506(12) . ?
C52 C55 1.508(12) . ?
C52 C53 1.528(12) . ?
C52 C54 1.551(13) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 O28 1.251(10) . ?
C56 O29 1.274(10) . ?
C56 C57 1.528(12) . ?
C57 C59 1.510(13) . ?
C57 C58 1.511(12) . ?
C57 C60 1.567(13) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 N1 1.348(10) . ?
C61 C62 1.387(11) . ?
C61 H61 0.9500 . ?
C62 C63 1.373(12) . ?
C62 H62 0.9500 . ?
C63 C64 1.383(11) . ?
C63 H63 0.9500 . ?
C64 C65 1.391(11) . ?
C64 H64 0.9500 . ?
C65 N1 1.337(10) . ?
C65 C66 1.496(12) . ?
C66 N2 1.317(10) . ?
C66 N4 1.348(10) . ?
C67 N3 1.332(10) . ?
C67 N4 1.339(10) . ?
C67 C69 1.466(11) . ?
C68 O5 1.409(9) . ?
C68 N2 1.466(10) . ?
C68 N3 1.474(10) . ?
C68 C74 1.545(12) . ?
C69 N5 1.334(10) . ?
C69 C70 1.401(11) . ?
C70 C71 1.407(12) . ?
C70 H70 0.9500 . ?
C71 C72 1.375(12) . ?
C71 H71 0.9500 . ?
C72 C73 1.401(11) . ?
C72 H72 0.9500 . ?
C73 N5 1.312(10) . ?
C73 H73 0.9500 . ?
C74 N6 1.346(10) . ?
C74 C75 1.404(11) . ?
C75 C76 1.379(12) . ?
C75 H75 0.9500 . ?
C76 C77 1.383(12) . ?
C76 H76 0.9500 . ?
C77 C78 1.377(12) . ?
C77 H77 0.9500 . ?
C78 N6 1.360(10) . ?
C78 H78 0.9500 . ?
C79 N7 1.144(12) . ?
C79 C80 1.452(14) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
