#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:24:52 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179109 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/71/4307135.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_4307135
loop_
_publ_author_name
'Ayuk M. Ako'
'Oliver Waldmann'
'Valeriu Mereacre'
'Frederik Klöwer'
'Ian J. Hewitt'
'Christopher E. Anson'
'Hans U. Güdel'
'Annie K. Powell'
_publ_contact_author
; 
'Annie K. Powell'
;
_publ_contact_author_email       powell@aoc.uni-karlsruhe.de
_publ_contact_author_phone       '+44 721 608 2135'
_publ_section_title
;
Odd-Numbered FeIII Complexes: Synthesis, Molecular Structure, Reactivity,
and Magnetic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              756
_journal_page_last               766
_journal_paper_doi               10.1021/ic061650s
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C69.5 H138 Cl Fe7 N3 O30'
_chemical_formula_weight         1922.23
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 115.078(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   63.351(3)
_cell_length_b                   10.4329(5)
_cell_length_c                   31.4090(16)
_cell_measurement_reflns_used    15332
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.91
_cell_measurement_theta_min      2.23
_cell_volume                     18802.4(16)
_computing_cell_refinement       'SMART-NT 5.6 (Bruker AXS Inc., 2000)'
_computing_data_collection       'SMART-NT 5.6 (Bruker AXS Inc., 2000)'
_computing_data_reduction        'SAINT+ 6.0 (Bruker AXS Inc., 2000)'
_computing_molecular_graphics    'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_computing_publication_material  'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_computing_structure_refinement  'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_computing_structure_solution    'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'Bruker SMART Apex'
_diffrn_measurement_method       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0676
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -83
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            46786
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    1.150
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker AXS Inc., 2000)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8120
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.078
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1044
_refine_ls_number_reflns         21285
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0317P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0822
_reflns_number_gt                14323
_reflns_number_total             21285
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061650ssi20060831_091622_2.cif
_cod_data_source_block           188cx
_cod_original_cell_volume        18802.3(16)
_cod_database_code               4307135
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Fe1 Fe 0.128590(6) 0.02464(3) 0.497538(12) 0.01608(8) Uani 1 1 d . . .
Fe2 Fe 0.148751(6) 0.05751(3) 0.428192(12) 0.01664(8) Uani 1 1 d . . .
Fe3 Fe 0.101832(6) 0.22606(3) 0.397004(12) 0.01713(8) Uani 1 1 d . . .
Fe4 Fe 0.077359(6) 0.04977(3) 0.463955(12) 0.01791(8) Uani 1 1 d . . .
Fe5 Fe 0.103696(6) 0.22230(3) 0.556922(12) 0.01809(8) Uani 1 1 d . . .
Fe6 Fe 0.159095(6) 0.05976(3) 0.598927(12) 0.01790(8) Uani 1 1 d . . .
Fe7 Fe 0.178261(6) 0.22945(3) 0.536661(12) 0.01735(8) Uani 1 1 d . . .
O1 O 0.12597(3) 0.13588(14) 0.44340(5) 0.0168(4) Uani 1 1 d . . .
O2 O 0.10464(3) 0.13160(15) 0.50686(5) 0.0171(4) Uani 1 1 d . . .
O3 O 0.15410(3) 0.13836(15) 0.54150(5) 0.0171(4) Uani 1 1 d . . .
N1 N 0.17642(4) -0.08075(18) 0.43102(7) 0.0181(5) Uani 1 1 d . . .
C1 C 0.16821(4) -0.2054(2) 0.44132(8) 0.0204(6) Uani 1 1 d . . .
H1A H 0.1811 -0.2683 0.4519 0.024 Uiso 1 1 calc R . .
H1B H 0.1554 -0.2390 0.4124 0.024 Uiso 1 1 calc R . .
C2 C 0.15963(4) -0.1881(2) 0.47939(9) 0.0214(6) Uani 1 1 d . . .
H2A H 0.1509 -0.2650 0.4812 0.026 Uiso 1 1 calc R . .
H2B H 0.1730 -0.1756 0.5103 0.026 Uiso 1 1 calc R . .
O4 O 0.14502(3) -0.07969(15) 0.46766(5) 0.0178(4) Uani 1 1 d . . .
C3 C 0.19824(4) -0.0358(2) 0.47026(8) 0.0208(6) Uani 1 1 d . . .
H3A H 0.2118 -0.0602 0.4642 0.025 Uiso 1 1 calc R . .
H3B H 0.2000 -0.0769 0.5000 0.025 Uiso 1 1 calc R . .
C4 C 0.19746(4) 0.1078(2) 0.47468(9) 0.0209(6) Uani 1 1 d . . .
H4A H 0.2113 0.1378 0.5025 0.025 Uiso 1 1 calc R . .
H4B H 0.1974 0.1498 0.4464 0.025 Uiso 1 1 calc R . .
O5 O 0.17664(3) 0.13950(15) 0.47958(5) 0.0189(4) Uani 1 1 d . . .
C5 C 0.17881(5) -0.0850(2) 0.38576(9) 0.0225(6) Uani 1 1 d . . .
H5A H 0.1854 -0.0021 0.3817 0.027 Uiso 1 1 calc R . .
H5B H 0.1630 -0.0928 0.3598 0.027 Uiso 1 1 calc R . .
C6 C 0.19387(5) -0.1921(2) 0.38068(9) 0.0256(6) Uani 1 1 d . . .
H6A H 0.1863 -0.2755 0.3802 0.031 Uiso 1 1 calc R . .
H6B H 0.2092 -0.1914 0.4083 0.031 Uiso 1 1 calc R . .
C7 C 0.19772(5) -0.1795(3) 0.33608(10) 0.0353(7) Uani 1 1 d . . .
H7A H 0.2055 -0.0965 0.3369 0.042 Uiso 1 1 calc R . .
H7B H 0.2084 -0.2484 0.3358 0.042 Uiso 1 1 calc R . .
C8 C 0.17551(6) -0.1869(3) 0.29077(10) 0.0477(9) Uani 1 1 d . . .
H8A H 0.1793 -0.1774 0.2638 0.072 Uiso 1 1 calc R . .
H8B H 0.1649 -0.1181 0.2903 0.072 Uiso 1 1 calc R . .
H8C H 0.1680 -0.2701 0.2890 0.072 Uiso 1 1 calc R . .
N2 N 0.05465(4) -0.09098(19) 0.41047(7) 0.0200(5) Uani 1 1 d . . .
C9 C 0.06749(4) -0.2145(2) 0.42548(9) 0.0226(6) Uani 1 1 d . . .
H9A H 0.0613 -0.2771 0.3994 0.027 Uiso 1 1 calc R . .
H9B H 0.0652 -0.2500 0.4524 0.027 Uiso 1 1 calc R . .
C10 C 0.09333(4) -0.1932(2) 0.43952(9) 0.0225(6) Uani 1 1 d . . .
H10A H 0.1023 -0.2695 0.4563 0.027 Uiso 1 1 calc R . .
H10B H 0.0962 -0.1788 0.4112 0.027 Uiso 1 1 calc R . .
O6 O 0.10036(3) -0.08483(15) 0.46913(5) 0.0181(4) Uani 1 1 d . . .
C11 C 0.05362(5) -0.0453(2) 0.36486(8) 0.0236(6) Uani 1 1 d . . .
H11A H 0.0387 -0.0720 0.3390 0.028 Uiso 1 1 calc R . .
H11B H 0.0665 -0.0838 0.3593 0.028 Uiso 1 1 calc R . .
C12 C 0.05560(4) 0.0986(2) 0.36558(8) 0.0230(6) Uani 1 1 d . . .
H12A H 0.0563 0.1293 0.3364 0.028 Uiso 1 1 calc R . .
H12B H 0.0419 0.1380 0.3678 0.028 Uiso 1 1 calc R . .
O7 O 0.07644(3) 0.13344(15) 0.40555(5) 0.0191(4) Uani 1 1 d . . .
C13 C 0.03120(4) -0.0991(2) 0.41017(9) 0.0233(6) Uani 1 1 d . . .
H13A H 0.0234 -0.0149 0.4001 0.028 Uiso 1 1 calc R . .
H13B H 0.0332 -0.1140 0.4428 0.028 Uiso 1 1 calc R . .
C14 C 0.01488(5) -0.2024(2) 0.37883(9) 0.0268(6) Uani 1 1 d . . .
H14A H 0.0129 -0.1902 0.3461 0.032 Uiso 1 1 calc R . .
H14B H 0.0219 -0.2878 0.3895 0.032 Uiso 1 1 calc R . .
C15 C -0.00878(5) -0.1972(3) 0.38010(10) 0.0369(7) Uani 1 1 d . . .
H15A H -0.0068 -0.2170 0.4124 0.044 Uiso 1 1 calc R . .
H15B H -0.0150 -0.1091 0.3724 0.044 Uiso 1 1 calc R . .
C16 C -0.02623(5) -0.2900(3) 0.34612(11) 0.0489(9) Uani 1 1 d . . .
H16A H -0.0411 -0.2822 0.3484 0.073 Uiso 1 1 calc R . .
H16B H -0.0204 -0.3778 0.3540 0.073 Uiso 1 1 calc R . .
H16C H -0.0285 -0.2700 0.3140 0.073 Uiso 1 1 calc R . .
N3 N 0.15595(4) -0.07717(19) 0.65076(7) 0.0209(5) Uani 1 1 d . . .
C17 C 0.15161(5) -0.2029(2) 0.62594(8) 0.0228(6) Uani 1 1 d . . .
H17A H 0.1453 -0.2648 0.6415 0.027 Uiso 1 1 calc R . .
H17B H 0.1664 -0.2377 0.6273 0.027 Uiso 1 1 calc R . .
C18 C 0.13423(5) -0.1853(2) 0.57478(8) 0.0231(6) Uani 1 1 d . . .
H18A H 0.1337 -0.2636 0.5565 0.028 Uiso 1 1 calc R . .
H18B H 0.1184 -0.1693 0.5729 0.028 Uiso 1 1 calc R . .
O8 O 0.14157(3) -0.08002(15) 0.55640(5) 0.0186(4) Uani 1 1 d . . .
C19 C 0.13554(5) -0.0336(2) 0.65881(9) 0.0249(6) Uani 1 1 d . . .
H19A H 0.1380 -0.0545 0.6913 0.030 Uiso 1 1 calc R . .
H19B H 0.1213 -0.0784 0.6369 0.030 Uiso 1 1 calc R . .
C20 C 0.13248(5) 0.1093(2) 0.65104(8) 0.0246(6) Uani 1 1 d . . .
H20A H 0.1179 0.1374 0.6525 0.030 Uiso 1 1 calc R . .
H20B H 0.1457 0.1552 0.6757 0.030 Uiso 1 1 calc R . .
O9 O 0.13164(3) 0.13747(15) 0.60588(5) 0.0195(4) Uani 1 1 d . . .
C21 C 0.17796(5) -0.0775(2) 0.69490(8) 0.0261(6) Uani 1 1 d . B .
H21A H 0.1902 -0.0190 0.6993 0.031 Uiso 1 1 calc R . .
C22 C 0.18012(5) -0.1740(3) 0.73242(9) 0.0359(7) Uani 1 1 d . . .
H22A H 0.1769 -0.2613 0.7189 0.043 Uiso 0.65 1 calc PR A 1
H22B H 0.1688 -0.1541 0.7456 0.043 Uiso 0.65 1 calc PR A 1
H22C H 0.1653 -0.1745 0.7348 0.043 Uiso 0.35 1 d PR A 2
H22D H 0.1817 -0.2574 0.7205 0.043 Uiso 0.35 1 d PR A 2
C23A C 0.20619(10) -0.1662(6) 0.77290(17) 0.0361(13) Uani 0.65 1 d P B 1
H23A H 0.2170 -0.2036 0.7610 0.043 Uiso 0.65 1 calc PR B 1
H23B H 0.2105 -0.0752 0.7806 0.043 Uiso 0.65 1 calc PR B 1
C24A C 0.20890(9) -0.2360(5) 0.81685(15) 0.0467(14) Uani 0.65 1 d P B 1
H24A H 0.2250 -0.2272 0.8407 0.070 Uiso 0.65 1 calc PR B 1
H24B H 0.2053 -0.3270 0.8097 0.070 Uiso 0.65 1 calc PR B 1
H24C H 0.1982 -0.1994 0.8288 0.070 Uiso 0.65 1 calc PR B 1
C23B C 0.19765(17) -0.1644(11) 0.7777(4) 0.029(3) Uiso 0.35 1 d P B 2
H23C H 0.1985 -0.2460 0.7944 0.034 Uiso 0.35 1 calc PR B 2
H23D H 0.1935 -0.0959 0.7946 0.034 Uiso 0.35 1 calc PR B 2
C24B C 0.22133(18) -0.1357(9) 0.7797(3) 0.046(3) Uiso 0.35 1 d P B 2
H24D H 0.2327 -0.1277 0.8126 0.069 Uiso 0.35 1 calc PR B 2
H24E H 0.2207 -0.0552 0.7632 0.069 Uiso 0.35 1 calc PR B 2
H24F H 0.2260 -0.2054 0.7647 0.069 Uiso 0.35 1 calc PR B 2
O10 O 0.12707(3) -0.03345(15) 0.36745(5) 0.0202(4) Uani 1 1 d . . .
O11 O 0.09798(3) 0.11049(15) 0.34154(5) 0.0213(4) Uani 1 1 d . . .
C25 C 0.10866(4) 0.0139(2) 0.33628(8) 0.0191(6) Uani 1 1 d . . .
C26 C 0.09878(5) -0.0483(2) 0.28740(8) 0.0235(6) Uani 1 1 d . . .
C27 C 0.10467(6) -0.1907(3) 0.29193(10) 0.0480(9) Uani 1 1 d . . .
H27A H 0.0969 -0.2333 0.3091 0.072 Uiso 1 1 calc R . .
H27B H 0.1216 -0.2017 0.3091 0.072 Uiso 1 1 calc R . .
H27C H 0.0994 -0.2285 0.2605 0.072 Uiso 1 1 calc R . .
C28 C 0.07267(5) -0.0291(3) 0.26178(10) 0.0405(8) Uani 1 1 d . . .
H28A H 0.0650 -0.0726 0.2790 0.061 Uiso 1 1 calc R . .
H28B H 0.0671 -0.0649 0.2300 0.061 Uiso 1 1 calc R . .
H28C H 0.0691 0.0628 0.2598 0.061 Uiso 1 1 calc R . .
C29 C 0.11103(6) 0.0185(3) 0.26054(10) 0.0428(8) Uani 1 1 d . . .
H29A H 0.1054 -0.0175 0.2288 0.064 Uiso 1 1 calc R . .
H29B H 0.1279 0.0051 0.2772 0.064 Uiso 1 1 calc R . .
H29C H 0.1076 0.1105 0.2585 0.064 Uiso 1 1 calc R . .
O12 O 0.15239(3) 0.18887(15) 0.38394(6) 0.0218(4) Uani 1 1 d . . .
O13 O 0.12581(3) 0.33272(16) 0.38251(6) 0.0235(4) Uani 1 1 d . . .
C30 C 0.14278(4) 0.2987(2) 0.37465(8) 0.0197(6) Uani 1 1 d . . .
C31 C 0.15291(5) 0.3950(2) 0.35124(9) 0.0227(6) Uani 1 1 d . . .
C32 C 0.14909(5) 0.3388(3) 0.30347(9) 0.0365(7) Uani 1 1 d . . .
H32A H 0.1573 0.2568 0.3082 0.055 Uiso 1 1 calc R . .
H32B H 0.1551 0.3984 0.2872 0.055 Uiso 1 1 calc R . .
H32C H 0.1324 0.3251 0.2845 0.055 Uiso 1 1 calc R . .
C33 C 0.14026(5) 0.5234(2) 0.34385(11) 0.0367(7) Uani 1 1 d . . .
H33A H 0.1427 0.5594 0.3744 0.055 Uiso 1 1 calc R . .
H33B H 0.1236 0.5105 0.3247 0.055 Uiso 1 1 calc R . .
H33C H 0.1464 0.5827 0.3277 0.055 Uiso 1 1 calc R . .
C34 C 0.17876(5) 0.4127(3) 0.38223(10) 0.0363(7) Uani 1 1 d . . .
H34A H 0.1808 0.4490 0.4125 0.054 Uiso 1 1 calc R . .
H34B H 0.1855 0.4710 0.3668 0.054 Uiso 1 1 calc R . .
H34C H 0.1866 0.3295 0.3874 0.054 Uiso 1 1 calc R . .
O14 O 0.06883(3) -0.04228(15) 0.51180(6) 0.0228(4) Uani 1 1 d . . .
O15 O 0.08215(3) 0.10057(16) 0.57083(6) 0.0231(4) Uani 1 1 d . . .
C35 C 0.07012(4) 0.0032(2) 0.55003(9) 0.0214(6) Uani 1 1 d . . .
C36 C 0.05523(5) -0.0602(2) 0.57165(9) 0.0256(6) Uani 1 1 d . . .
C37 C 0.03131(5) 0.0042(3) 0.54787(10) 0.0398(8) Uani 1 1 d . . .
H37A H 0.0329 0.0960 0.5551 0.060 Uiso 1 1 calc R . .
H37B H 0.0207 -0.0343 0.5595 0.060 Uiso 1 1 calc R . .
H37C H 0.0251 -0.0079 0.5138 0.060 Uiso 1 1 calc R . .
C38 C 0.05273(5) -0.2031(3) 0.56043(10) 0.0373(8) Uani 1 1 d . . .
H38A H 0.0680 -0.2444 0.5756 0.056 Uiso 1 1 calc R . .
H38B H 0.0465 -0.2152 0.5263 0.056 Uiso 1 1 calc R . .
H38C H 0.0421 -0.2415 0.5721 0.056 Uiso 1 1 calc R . .
C39 C 0.06553(5) -0.0379(3) 0.62473(9) 0.0354(7) Uani 1 1 d . . .
H39A H 0.0669 0.0544 0.6311 0.053 Uiso 1 1 calc R . .
H39B H 0.0810 -0.0778 0.6396 0.053 Uiso 1 1 calc R . .
H39C H 0.0553 -0.0760 0.6375 0.053 Uiso 1 1 calc R . .
O16 O 0.05228(3) 0.17620(16) 0.46031(6) 0.0238(4) Uani 1 1 d . . .
O17 O 0.07405(3) 0.32289(16) 0.51238(6) 0.0242(4) Uani 1 1 d . . .
C40 C 0.05547(4) 0.2861(2) 0.47964(9) 0.0216(6) Uani 1 1 d . C .
C41 C 0.03470(5) 0.3782(2) 0.46085(10) 0.0284(6) Uani 1 1 d . . .
C42A C 0.04018(10) 0.5039(5) 0.48635(19) 0.0426(14) Uiso 0.65 1 d P C 1
H42A H 0.0259 0.5411 0.4857 0.064 Uiso 0.65 1 calc PR C 1
H42B H 0.0469 0.5625 0.4710 0.064 Uiso 0.65 1 calc PR C 1
H42C H 0.0514 0.4902 0.5190 0.064 Uiso 0.65 1 calc PR C 1
C43A C 0.01394(10) 0.3162(5) 0.4621(2) 0.0563(15) Uiso 0.65 1 d P C 1
H43A H 0.0038 0.2840 0.4308 0.084 Uiso 0.65 1 calc PR C 1
H43B H 0.0054 0.3789 0.4720 0.084 Uiso 0.65 1 calc PR C 1
H43C H 0.0189 0.2447 0.4845 0.084 Uiso 0.65 1 calc PR C 1
C44A C 0.02956(10) 0.4061(5) 0.40813(17) 0.0497(14) Uiso 0.65 1 d P C 1
H44A H 0.0442 0.4272 0.4060 0.075 Uiso 0.65 1 calc PR C 1
H44B H 0.0187 0.4784 0.3965 0.075 Uiso 0.65 1 calc PR C 1
H44C H 0.0226 0.3300 0.3890 0.075 Uiso 0.65 1 calc PR C 1
C42B C 0.02093(16) 0.3419(9) 0.4948(3) 0.043(2) Uiso 0.35 1 d P C 2
H42D H 0.0324 0.3353 0.5277 0.065 Uiso 0.35 1 calc PR C 2
H42E H 0.0128 0.2600 0.4846 0.065 Uiso 0.35 1 calc PR C 2
H42F H 0.0096 0.4094 0.4919 0.065 Uiso 0.35 1 calc PR C 2
C43B C 0.04337(18) 0.5129(9) 0.4704(3) 0.038(2) Uiso 0.35 1 d P C 2
H43D H 0.0455 0.5377 0.5021 0.057 Uiso 0.35 1 calc PR C 2
H43E H 0.0320 0.5702 0.4473 0.057 Uiso 0.35 1 calc PR C 2
H43F H 0.0583 0.5192 0.4682 0.057 Uiso 0.35 1 calc PR C 2
C44B C 0.01834(17) 0.3518(9) 0.4128(3) 0.047(2) Uiso 0.35 1 d P C 2
H44D H 0.0255 0.3736 0.3915 0.071 Uiso 0.35 1 calc PR C 2
H44E H 0.0042 0.4034 0.4049 0.071 Uiso 0.35 1 calc PR C 2
H44F H 0.0142 0.2606 0.4096 0.071 Uiso 0.35 1 calc PR C 2
O18 O 0.19026(3) -0.02971(15) 0.61192(6) 0.0218(4) Uani 1 1 d . . .
O19 O 0.20492(3) 0.11327(16) 0.57830(6) 0.0242(4) Uani 1 1 d . . .
C45 C 0.20661(5) 0.0178(2) 0.60445(9) 0.0226(6) Uani 1 1 d . . .
C46 C 0.23112(5) -0.0383(3) 0.63098(10) 0.0320(7) Uani 1 1 d . . .
C47 C 0.24503(5) -0.0303(3) 0.60162(11) 0.0416(8) Uani 1 1 d . . .
H47A H 0.2378 -0.0853 0.5739 0.062 Uiso 1 1 calc R . .
H47B H 0.2610 -0.0590 0.6205 0.062 Uiso 1 1 calc R . .
H47C H 0.2452 0.0585 0.5916 0.062 Uiso 1 1 calc R . .
C48 C 0.24256(6) 0.0485(3) 0.67481(11) 0.0578(10) Uani 1 1 d . . .
H48A H 0.2336 0.0432 0.6937 0.087 Uiso 1 1 calc R . .
H48B H 0.2427 0.1374 0.6648 0.087 Uiso 1 1 calc R . .
H48C H 0.2586 0.0199 0.6936 0.087 Uiso 1 1 calc R . .
C49 C 0.22996(6) -0.1752(3) 0.64627(13) 0.0571(10) Uani 1 1 d . . .
H49A H 0.2227 -0.2299 0.6185 0.086 Uiso 1 1 calc R . .
H49B H 0.2207 -0.1778 0.6646 0.086 Uiso 1 1 calc R . .
H49C H 0.2458 -0.2061 0.6657 0.086 Uiso 1 1 calc R . .
O20 O 0.17950(3) 0.19250(16) 0.64547(5) 0.0228(4) Uani 1 1 d . . .
O21 O 0.18359(3) 0.33607(16) 0.59657(6) 0.0248(4) Uani 1 1 d . . .
C50 C 0.18545(4) 0.3007(2) 0.63643(9) 0.0221(6) Uani 1 1 d . D .
C51 C 0.19549(5) 0.3966(2) 0.67727(9) 0.0301(7) Uani 1 1 d D . .
C52A C 0.20518(8) 0.5136(3) 0.66384(13) 0.0460(10) Uani 0.86 1 d P D 1
H52A H 0.2179 0.4883 0.6556 0.069 Uiso 0.86 1 calc PR D 1
H52B H 0.2111 0.5734 0.6904 0.069 Uiso 0.86 1 calc PR D 1
H52C H 0.1928 0.5554 0.6368 0.069 Uiso 0.86 1 calc PR D 1
C53A C 0.17482(7) 0.4367(3) 0.68934(13) 0.0428(10) Uani 0.86 1 d P D 1
H53A H 0.1804 0.4987 0.7152 0.064 Uiso 0.86 1 calc PR D 1
H53B H 0.1687 0.3607 0.6988 0.064 Uiso 0.86 1 calc PR D 1
H53C H 0.1624 0.4756 0.6616 0.064 Uiso 0.86 1 calc PR D 1
C54A C 0.21385(7) 0.3270(3) 0.71966(12) 0.0498(11) Uani 0.86 1 d P D 1
H54A H 0.2269 0.3016 0.7125 0.075 Uiso 0.86 1 calc PR D 1
H54B H 0.2069 0.2506 0.7266 0.075 Uiso 0.86 1 calc PR D 1
H54C H 0.2195 0.3843 0.7470 0.075 Uiso 0.86 1 calc PR D 1
C52B C 0.2222(3) 0.400(2) 0.6867(8) 0.060(7) Uiso 0.14 1 d PD D 2
H52D H 0.2235 0.4219 0.6576 0.090 Uiso 0.14 1 calc PR D 2
H52E H 0.2292 0.3152 0.6975 0.090 Uiso 0.14 1 calc PR D 2
H52F H 0.2304 0.4639 0.7108 0.090 Uiso 0.14 1 calc PR D 2
C53B C 0.1940(4) 0.373(2) 0.7193(7) 0.060(7) Uiso 0.14 1 d PD D 2
H53D H 0.2002 0.2878 0.7308 0.089 Uiso 0.14 1 calc PR D 2
H53E H 0.1777 0.3781 0.7143 0.089 Uiso 0.14 1 calc PR D 2
H53F H 0.2031 0.4377 0.7425 0.089 Uiso 0.14 1 calc PR D 2
C54B C 0.1879(5) 0.5278(19) 0.6569(9) 0.076(10) Uiso 0.14 1 d PD D 2
H54D H 0.1894 0.5348 0.6271 0.114 Uiso 0.14 1 calc PR D 2
H54E H 0.1978 0.5925 0.6789 0.114 Uiso 0.14 1 calc PR D 2
H54F H 0.1717 0.5418 0.6513 0.114 Uiso 0.14 1 calc PR D 2
O22 O 0.07763(3) 0.33474(16) 0.34638(5) 0.0221(4) Uani 1 1 d . . .
O23 O 0.07466(4) 0.51879(19) 0.37880(7) 0.0513(7) Uani 1 1 d . . .
C55 C 0.06945(5) 0.4471(2) 0.34442(9) 0.0263(6) Uani 1 1 d . . .
C56 C 0.05211(5) 0.4904(3) 0.29557(9) 0.0288(7) Uani 1 1 d . . .
C57 C 0.06542(6) 0.4977(3) 0.26456(10) 0.0418(8) Uani 1 1 d . . .
H57A H 0.0719 0.4133 0.2634 0.063 Uiso 1 1 calc R . .
H57B H 0.0781 0.5604 0.2778 0.063 Uiso 1 1 calc R . .
H57C H 0.0547 0.5241 0.2327 0.063 Uiso 1 1 calc R . .
C58 C 0.04173(6) 0.6201(3) 0.29769(11) 0.0583(11) Uani 1 1 d . . .
H58A H 0.0332 0.6137 0.3173 0.087 Uiso 1 1 calc R . .
H58B H 0.0311 0.6468 0.2659 0.087 Uiso 1 1 calc R . .
H58C H 0.0543 0.6833 0.3113 0.087 Uiso 1 1 calc R . .
C59 C 0.03299(5) 0.3907(3) 0.27556(11) 0.0505(9) Uani 1 1 d . . .
H59A H 0.0245 0.3853 0.2953 0.076 Uiso 1 1 calc R . .
H59B H 0.0399 0.3071 0.2749 0.076 Uiso 1 1 calc R . .
H59C H 0.0222 0.4152 0.2436 0.076 Uiso 1 1 calc R . .
O24 O 0.10210(3) 0.33635(15) 0.60758(6) 0.0219(4) Uani 1 1 d . . .
O25 O 0.11859(4) 0.52331(17) 0.60501(7) 0.0346(5) Uani 1 1 d . . .
C60 C 0.10804(5) 0.4519(2) 0.62067(9) 0.0227(6) Uani 1 1 d . . .
C61 C 0.10096(5) 0.4981(2) 0.65914(9) 0.0262(6) Uani 1 1 d . . .
C62 C 0.10848(5) 0.6376(2) 0.67260(9) 0.0313(7) Uani 1 1 d . . .
H62A H 0.1037 0.6653 0.6971 0.047 Uiso 1 1 calc R . .
H62B H 0.1011 0.6925 0.6449 0.047 Uiso 1 1 calc R . .
H62C H 0.1255 0.6441 0.6845 0.047 Uiso 1 1 calc R . .
C63 C 0.07451(6) 0.4882(3) 0.64027(12) 0.0468(9) Uani 1 1 d . . .
H63A H 0.0697 0.3990 0.6318 0.070 Uiso 1 1 calc R . .
H63B H 0.0672 0.5425 0.6124 0.070 Uiso 1 1 calc R . .
H63C H 0.0696 0.5166 0.6645 0.070 Uiso 1 1 calc R . .
C64 C 0.11244(6) 0.4131(3) 0.70216(10) 0.0462(9) Uani 1 1 d . . .
H64A H 0.1074 0.3242 0.6937 0.069 Uiso 1 1 calc R . .
H64B H 0.1079 0.4418 0.7268 0.069 Uiso 1 1 calc R . .
H64C H 0.1294 0.4186 0.7138 0.069 Uiso 1 1 calc R . .
O26 O 0.20410(3) 0.34090(15) 0.53508(6) 0.0213(4) Uani 1 1 d . . .
O27 O 0.18832(3) 0.52540(17) 0.50089(7) 0.0333(5) Uani 1 1 d . . .
C65 C 0.20534(4) 0.4535(2) 0.52101(8) 0.0204(6) Uani 1 1 d . E .
C66 C 0.22981(5) 0.4973(2) 0.52942(9) 0.0255(6) Uani 1 1 d . . .
C67A C 0.24561(9) 0.4841(5) 0.58158(17) 0.0485(14) Uiso 0.65 1 d P E 1
H67A H 0.2405 0.5437 0.5995 0.073 Uiso 0.65 1 calc PR E 1
H67B H 0.2617 0.5040 0.5872 0.073 Uiso 0.65 1 calc PR E 1
H67C H 0.2448 0.3961 0.5917 0.073 Uiso 0.65 1 calc PR E 1
C68A C 0.23011(9) 0.6313(5) 0.51232(18) 0.0442(13) Uiso 0.65 1 d P E 1
H68A H 0.2251 0.6913 0.5302 0.066 Uiso 0.65 1 calc PR E 1
H68B H 0.2195 0.6370 0.4789 0.066 Uiso 0.65 1 calc PR E 1
H68C H 0.2460 0.6532 0.5168 0.066 Uiso 0.65 1 calc PR E 1
C69A C 0.23788(10) 0.4052(5) 0.50069(18) 0.0504(14) Uiso 0.65 1 d P E 1
H69A H 0.2325 0.3181 0.5025 0.076 Uiso 0.65 1 calc PR E 1
H69B H 0.2549 0.4061 0.5135 0.076 Uiso 0.65 1 calc PR E 1
H69C H 0.2313 0.4330 0.4678 0.076 Uiso 0.65 1 calc PR E 1
C67B C 0.24965(14) 0.4236(8) 0.5673(3) 0.032(2) Uiso 0.35 1 d P E 2
H67D H 0.2519 0.4546 0.5983 0.048 Uiso 0.35 1 calc PR E 2
H67E H 0.2640 0.4367 0.5632 0.048 Uiso 0.35 1 calc PR E 2
H67F H 0.2458 0.3321 0.5646 0.048 Uiso 0.35 1 calc PR E 2
C68B C 0.23232(19) 0.6398(9) 0.5417(4) 0.057(3) Uiso 0.35 1 d P E 2
H68D H 0.2243 0.6591 0.5616 0.085 Uiso 0.35 1 calc PR E 2
H68E H 0.2254 0.6905 0.5127 0.085 Uiso 0.35 1 calc PR E 2
H68F H 0.2489 0.6614 0.5586 0.085 Uiso 0.35 1 calc PR E 2
C69B C 0.2320(2) 0.4836(11) 0.4835(4) 0.071(3) Uiso 0.35 1 d P E 2
H69D H 0.2243 0.5560 0.4629 0.106 Uiso 0.35 1 calc PR E 2
H69E H 0.2246 0.4033 0.4682 0.106 Uiso 0.35 1 calc PR E 2
H69F H 0.2485 0.4825 0.4897 0.106 Uiso 0.35 1 calc PR E 2
O28 O 0.10444(3) 0.37570(17) 0.44262(6) 0.0222(4) Uani 1 1 d D . .
H281 H 0.0941(5) 0.432(2) 0.4238(9) 0.033 Uiso 1 1 d D . .
H282 H 0.1042(5) 0.372(3) 0.4663(8) 0.033 Uiso 1 1 d D . .
O29 O 0.12215(3) 0.37321(17) 0.54406(6) 0.0213(4) Uani 1 1 d D . .
H291 H 0.1234(5) 0.436(2) 0.5656(9) 0.032 Uiso 1 1 d D . .
H292 H 0.1348(4) 0.360(3) 0.5436(10) 0.032 Uiso 1 1 d D . .
O30 O 0.15580(3) 0.37814(17) 0.50069(6) 0.0212(4) Uani 1 1 d D . .
H301 H 0.1651(5) 0.435(2) 0.4967(9) 0.032 Uiso 1 1 d D . .
H302 H 0.1441(4) 0.371(3) 0.4770(8) 0.032 Uiso 1 1 d D . .
Cl1A Cl -0.00511(8) -0.0778(3) 0.2541(3) 0.074(2) Uani 0.31 1 d PU . .
Cl2A Cl 0.01169(8) 0.1121(5) 0.18683(17) 0.0916(18) Uani 0.31 1 d PU . .
Cl1B Cl -0.01261(14) 0.0041(8) 0.2710(3) 0.107(2) Uiso 0.19 1 d PU . .
Cl2B Cl 0.01288(15) 0.0772(8) 0.2035(3) 0.059(2) Uiso 0.19 1 d PU . .
C91 C 0.0037(2) 0.0891(7) 0.2426(4) 0.079(3) Uiso 0.50 1 d P . .
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
O6 Fe1 O4 91.43(7) . . ?
O6 Fe1 O8 92.31(7) . . ?
O4 Fe1 O8 92.58(7) . . ?
O6 Fe1 O2 78.02(6) . . ?
O4 Fe1 O2 162.17(6) . . ?
O8 Fe1 O2 102.07(7) . . ?
O6 Fe1 O1 102.51(6) . . ?
O4 Fe1 O1 77.82(6) . . ?
O8 Fe1 O1 162.42(7) . . ?
O2 Fe1 O1 90.34(6) . . ?
O6 Fe1 O3 163.18(7) . . ?
O4 Fe1 O3 102.57(7) . . ?
O8 Fe1 O3 77.95(6) . . ?
O2 Fe1 O3 90.51(7) . . ?
O1 Fe1 O3 89.68(6) . . ?
O6 Fe1 Fe6 127.32(5) . . ?
O4 Fe1 Fe6 109.89(5) . . ?
O8 Fe1 Fe6 41.33(5) . . ?
O2 Fe1 Fe6 87.90(4) . . ?
O1 Fe1 Fe6 128.37(5) . . ?
O3 Fe1 Fe6 38.78(4) . . ?
O6 Fe1 Fe4 41.47(5) . . ?
O4 Fe1 Fe4 126.24(5) . . ?
O8 Fe1 Fe4 109.62(5) . . ?
O2 Fe1 Fe4 38.81(4) . . ?
O1 Fe1 Fe4 87.85(5) . . ?
O3 Fe1 Fe4 129.19(5) . . ?
Fe6 Fe1 Fe4 119.168(15) . . ?
O6 Fe1 Fe2 108.76(5) . . ?
O4 Fe1 Fe2 41.12(5) . . ?
O8 Fe1 Fe2 127.16(5) . . ?
O2 Fe1 Fe2 129.04(5) . . ?
O1 Fe1 Fe2 38.73(5) . . ?
O3 Fe1 Fe2 88.01(5) . . ?
Fe6 Fe1 Fe2 119.037(16) . . ?
Fe4 Fe1 Fe2 118.271(15) . . ?
O1 Fe2 O4 81.21(7) . . ?
O1 Fe2 O5 96.80(7) . . ?
O4 Fe2 O5 95.90(7) . . ?
O1 Fe2 O12 101.62(7) . . ?
O4 Fe2 O12 175.76(7) . . ?
O5 Fe2 O12 86.92(7) . . ?
O1 Fe2 O10 98.82(7) . . ?
O4 Fe2 O10 92.14(7) . . ?
O5 Fe2 O10 163.35(7) . . ?
O12 Fe2 O10 84.34(7) . . ?
O1 Fe2 N1 159.57(7) . . ?
O4 Fe2 N1 78.93(7) . . ?
O5 Fe2 N1 80.54(7) . . ?
O12 Fe2 N1 98.47(7) . . ?
O10 Fe2 N1 86.76(7) . . ?
O1 Fe2 Fe1 41.69(5) . . ?
O4 Fe2 Fe1 41.69(5) . . ?
O5 Fe2 Fe1 88.00(5) . . ?
O12 Fe2 Fe1 141.85(5) . . ?
O10 Fe2 Fe1 107.55(5) . . ?
N1 Fe2 Fe1 117.89(5) . . ?
O1 Fe3 O7 95.27(7) . . ?
O1 Fe3 O22 175.12(7) . . ?
O7 Fe3 O22 89.51(7) . . ?
O1 Fe3 O11 97.51(7) . . ?
O7 Fe3 O11 90.98(7) . . ?
O22 Fe3 O11 83.34(7) . . ?
O1 Fe3 O28 92.36(7) . . ?
O7 Fe3 O28 95.99(7) . . ?
O22 Fe3 O28 86.17(7) . . ?
O11 Fe3 O28 167.34(7) . . ?
O1 Fe3 O13 90.45(7) . . ?
O7 Fe3 O13 174.27(7) . . ?
O22 Fe3 O13 84.77(7) . . ?
O11 Fe3 O13 87.91(7) . . ?
O28 Fe3 O13 84.10(7) . . ?
O2 Fe4 O6 80.95(7) . . ?
O2 Fe4 O7 96.82(7) . . ?
O6 Fe4 O7 96.80(7) . . ?
O2 Fe4 O16 101.79(7) . . ?
O6 Fe4 O16 175.08(7) . . ?
O7 Fe4 O16 86.97(7) . . ?
O2 Fe4 O14 97.78(7) . . ?
O6 Fe4 O14 91.21(7) . . ?
O7 Fe4 O14 164.29(7) . . ?
O16 Fe4 O14 84.39(7) . . ?
O2 Fe4 N2 159.55(7) . . ?
O6 Fe4 N2 79.20(7) . . ?
O7 Fe4 N2 80.74(7) . . ?
O16 Fe4 N2 98.36(7) . . ?
O14 Fe4 N2 87.56(7) . . ?
O2 Fe4 Fe1 41.70(5) . . ?
O6 Fe4 Fe1 41.63(5) . . ?
O7 Fe4 Fe1 88.10(5) . . ?
O16 Fe4 Fe1 142.08(5) . . ?
O14 Fe4 Fe1 106.72(5) . . ?
N2 Fe4 Fe1 117.86(6) . . ?
O2 Fe5 O9 95.17(7) . . ?
O2 Fe5 O24 174.50(7) . . ?
O9 Fe5 O24 88.77(7) . . ?
O2 Fe5 O15 97.39(7) . . ?
O9 Fe5 O15 90.83(7) . . ?
O24 Fe5 O15 86.37(7) . . ?
O2 Fe5 O17 91.80(7) . . ?
O9 Fe5 O17 173.02(7) . . ?
O24 Fe5 O17 84.30(7) . . ?
O15 Fe5 O17 87.88(7) . . ?
O2 Fe5 O29 89.93(7) . . ?
O9 Fe5 O29 95.54(7) . . ?
O24 Fe5 O29 85.86(7) . . ?
O15 Fe5 O29 169.84(7) . . ?
O17 Fe5 O29 84.84(7) . . ?
O3 Fe6 O8 81.68(7) . . ?
O3 Fe6 O9 97.26(7) . . ?
O8 Fe6 O9 96.14(7) . . ?
O3 Fe6 O20 100.95(7) . . ?
O8 Fe6 O20 174.91(7) . . ?
O9 Fe6 O20 87.88(7) . . ?
O3 Fe6 O18 98.33(7) . . ?
O8 Fe6 O18 90.94(7) . . ?
O9 Fe6 O18 163.66(7) . . ?
O20 Fe6 O18 84.39(7) . . ?
O3 Fe6 N3 160.89(7) . . ?
O8 Fe6 N3 79.77(7) . . ?
O9 Fe6 N3 80.25(7) . . ?
O20 Fe6 N3 97.90(7) . . ?
O18 Fe6 N3 86.57(7) . . ?
O3 Fe6 Fe1 41.95(5) . . ?
O8 Fe6 Fe1 42.05(4) . . ?
O9 Fe6 Fe1 88.08(5) . . ?
O20 Fe6 Fe1 141.59(5) . . ?
O18 Fe6 Fe1 106.86(5) . . ?
N3 Fe6 Fe1 118.95(5) . . ?
O3 Fe7 O5 95.89(7) . . ?
O3 Fe7 O26 174.81(7) . . ?
O5 Fe7 O26 88.99(7) . . ?
O3 Fe7 O19 97.49(7) . . ?
O5 Fe7 O19 90.57(7) . . ?
O26 Fe7 O19 84.18(7) . . ?
O3 Fe7 O30 91.61(7) . . ?
O5 Fe7 O30 95.75(7) . . ?
O26 Fe7 O30 86.14(7) . . ?
O19 Fe7 O30 168.35(7) . . ?
O3 Fe7 O21 91.31(7) . . ?
O5 Fe7 O21 172.78(7) . . ?
O26 Fe7 O21 83.83(7) . . ?
O19 Fe7 O21 87.99(7) . . ?
O30 Fe7 O21 84.52(7) . . ?
Fe3 O1 Fe2 118.93(8) . . ?
Fe3 O1 Fe1 134.57(9) . . ?
Fe2 O1 Fe1 99.58(7) . . ?
Fe5 O2 Fe4 119.13(9) . . ?
Fe5 O2 Fe1 134.90(8) . . ?
Fe4 O2 Fe1 99.49(7) . . ?
Fe7 O3 Fe6 119.37(8) . . ?
Fe7 O3 Fe1 134.03(8) . . ?
Fe6 O3 Fe1 99.27(7) . . ?
C3 N1 C1 112.59(18) . . ?
C3 N1 C5 111.43(19) . . ?
C1 N1 C5 111.54(18) . . ?
C3 N1 Fe2 105.48(14) . . ?
C1 N1 Fe2 103.40(14) . . ?
C5 N1 Fe2 111.98(14) . . ?
N1 C1 C2 109.99(19) . . ?
N1 C1 H1A 109.7 . . ?
C2 C1 H1A 109.7 . . ?
N1 C1 H1B 109.7 . . ?
C2 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
O4 C2 C1 107.71(19) . . ?
O4 C2 H2A 110.2 . . ?
C1 C2 H2A 110.2 . . ?
O4 C2 H2B 110.2 . . ?
C1 C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?
C2 O4 Fe2 120.48(14) . . ?
C2 O4 Fe1 137.01(14) . . ?
Fe2 O4 Fe1 97.19(7) . . ?
N1 C3 C4 109.56(19) . . ?
N1 C3 H3A 109.8 . . ?
C4 C3 H3A 109.8 . . ?
N1 C3 H3B 109.8 . . ?
C4 C3 H3B 109.8 . . ?
H3A C3 H3B 108.2 . . ?
O5 C4 C3 107.9(2) . . ?
O5 C4 H4A 110.1 . . ?
C3 C4 H4A 110.1 . . ?
O5 C4 H4B 110.1 . . ?
C3 C4 H4B 110.1 . . ?
H4A C4 H4B 108.4 . . ?
C4 O5 Fe7 120.58(14) . . ?
C4 O5 Fe2 110.63(14) . . ?
Fe7 O5 Fe2 128.11(9) . . ?
N1 C5 C6 116.3(2) . . ?
N1 C5 H5A 108.2 . . ?
C6 C5 H5A 108.2 . . ?
N1 C5 H5B 108.2 . . ?
C6 C5 H5B 108.2 . . ?
H5A C5 H5B 107.4 . . ?
C5 C6 C7 112.6(2) . . ?
C5 C6 H6A 109.1 . . ?
C7 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
C7 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
C8 C7 C6 114.2(2) . . ?
C8 C7 H7A 108.7 . . ?
C6 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
C6 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
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 . . ?
C13 N2 C11 112.18(19) . . ?
C13 N2 C9 111.32(19) . . ?
C11 N2 C9 112.21(19) . . ?
C13 N2 Fe4 111.45(14) . . ?
C11 N2 Fe4 105.37(14) . . ?
C9 N2 Fe4 103.85(14) . . ?
N2 C9 C10 110.0(2) . . ?
N2 C9 H9A 109.7 . . ?
C10 C9 H9A 109.7 . . ?
N2 C9 H9B 109.7 . . ?
C10 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
O6 C10 C9 108.0(2) . . ?
O6 C10 H10A 110.1 . . ?
C9 C10 H10A 110.1 . . ?
O6 C10 H10B 110.1 . . ?
C9 C10 H10B 110.1 . . ?
H10A C10 H10B 108.4 . . ?
C10 O6 Fe4 119.90(14) . . ?
C10 O6 Fe1 136.84(15) . . ?
Fe4 O6 Fe1 96.90(7) . . ?
N2 C11 C12 109.7(2) . . ?
N2 C11 H11A 109.7 . . ?
C12 C11 H11A 109.7 . . ?
N2 C11 H11B 109.7 . . ?
C12 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
O7 C12 C11 107.83(19) . . ?
O7 C12 H12A 110.1 . . ?
C11 C12 H12A 110.1 . . ?
O7 C12 H12B 110.1 . . ?
C11 C12 H12B 110.1 . . ?
H12A C12 H12B 108.5 . . ?
C12 O7 Fe3 120.22(15) . . ?
C12 O7 Fe4 110.45(14) . . ?
Fe3 O7 Fe4 128.45(8) . . ?
N2 C13 C14 116.5(2) . . ?
N2 C13 H13A 108.2 . . ?
C14 C13 H13A 108.2 . . ?
N2 C13 H13B 108.2 . . ?
C14 C13 H13B 108.2 . . ?
H13A C13 H13B 107.3 . . ?
C15 C14 C13 111.4(2) . . ?
C15 C14 H14A 109.4 . . ?
C13 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C16 C15 C14 113.1(2) . . ?
C16 C15 H15A 109.0 . . ?
C14 C15 H15A 109.0 . . ?
C16 C15 H15B 109.0 . . ?
C14 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 N3 C17 112.1(2) . . ?
C19 N3 C21 112.3(2) . . ?
C17 N3 C21 112.11(19) . . ?
C19 N3 Fe6 106.25(14) . . ?
C17 N3 Fe6 103.58(14) . . ?
C21 N3 Fe6 109.93(15) . . ?
N3 C17 C18 109.60(19) . . ?
N3 C17 H17A 109.8 . . ?
C18 C17 H17A 109.8 . . ?
N3 C17 H17B 109.8 . . ?
C18 C17 H17B 109.8 . . ?
H17A C17 H17B 108.2 . . ?
O8 C18 C17 108.0(2) . . ?
O8 C18 H18A 110.1 . . ?
C17 C18 H18A 110.1 . . ?
O8 C18 H18B 110.1 . . ?
C17 C18 H18B 110.1 . . ?
H18A C18 H18B 108.4 . . ?
C18 O8 Fe6 119.23(14) . . ?
C18 O8 Fe1 136.65(15) . . ?
Fe6 O8 Fe1 96.62(7) . . ?
N3 C19 C20 109.6(2) . . ?
N3 C19 H19A 109.8 . . ?
C20 C19 H19A 109.8 . . ?
N3 C19 H19B 109.8 . . ?
C20 C19 H19B 109.8 . . ?
H19A C19 H19B 108.2 . . ?
O9 C20 C19 108.2(2) . . ?
O9 C20 H20A 110.1 . . ?
C19 C20 H20A 110.1 . . ?
O9 C20 H20B 110.1 . . ?
C19 C20 H20B 110.1 . . ?
H20A C20 H20B 108.4 . . ?
C20 O9 Fe5 120.33(15) . . ?
C20 O9 Fe6 110.78(14) . . ?
Fe5 O9 Fe6 128.37(8) . . ?
N3 C21 C22 117.8(2) . . ?
N3 C21 H21A 121.1 . . ?
C22 C21 H21A 121.1 . . ?
C23B C22 C21 121.3(5) . . ?
C23B C22 C23A 22.5(4) . . ?
C21 C22 C23A 107.9(3) . . ?
C23B C22 H22A 115.9 . . ?
C21 C22 H22A 110.1 . . ?
C23A C22 H22A 110.1 . . ?
C23B C22 H22B 88.0 . . ?
C21 C22 H22B 110.1 . . ?
C23A C22 H22B 110.1 . . ?
H22A C22 H22B 108.4 . . ?
C23B C22 H22C 107.5 . . ?
C21 C22 H22C 107.0 . . ?
C23A C22 H22C 130.0 . . ?
H22A C22 H22C 89.8 . . ?
H22B C22 H22C 22.3 . . ?
C23B C22 H22D 107.0 . . ?
C21 C22 H22D 106.6 . . ?
C23A C22 H22D 96.4 . . ?
H22A C22 H22D 17.1 . . ?
H22B C22 H22D 124.1 . . ?
H22C C22 H22D 106.6 . . ?
C24A C23A C22 112.4(4) . . ?
C24A C23A H23A 109.1 . . ?
C22 C23A H23A 109.1 . . ?
C24A C23A H23B 109.1 . . ?
C22 C23A H23B 109.1 . . ?
H23A C23A H23B 107.8 . . ?
C23A C24A H24A 109.5 . . ?
C23A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C23A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C22 C23B C24B 114.1(8) . . ?
C22 C23B H23C 108.7 . . ?
C24B C23B H23C 108.7 . . ?
C22 C23B H23D 108.7 . . ?
C24B C23B H23D 108.7 . . ?
H23C C23B H23D 107.6 . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C25 O10 Fe2 125.07(15) . . ?
C25 O11 Fe3 134.77(16) . . ?
O10 C25 O11 125.5(2) . . ?
O10 C25 C26 117.5(2) . . ?
O11 C25 C26 117.0(2) . . ?
C28 C26 C27 110.4(2) . . ?
C28 C26 C29 109.9(2) . . ?
C27 C26 C29 109.5(2) . . ?
C28 C26 C25 111.5(2) . . ?
C27 C26 C25 109.8(2) . . ?
C29 C26 C25 105.7(2) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30 O12 Fe2 125.57(16) . . ?
C30 O13 Fe3 131.17(16) . . ?
O13 C30 O12 125.3(2) . . ?
O13 C30 C31 118.5(2) . . ?
O12 C30 C31 116.2(2) . . ?
C34 C31 C33 110.1(2) . . ?
C34 C31 C32 110.7(2) . . ?
C33 C31 C32 109.4(2) . . ?
C34 C31 C30 109.2(2) . . ?
C33 C31 C30 110.3(2) . . ?
C32 C31 C30 107.1(2) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C35 O14 Fe4 126.44(16) . . ?
C35 O15 Fe5 134.11(16) . . ?
O14 C35 O15 124.9(2) . . ?
O14 C35 C36 117.2(2) . . ?
O15 C35 C36 117.8(2) . . ?
C38 C36 C35 110.1(2) . . ?
C38 C36 C39 110.8(2) . . ?
C35 C36 C39 111.1(2) . . ?
C38 C36 C37 109.4(2) . . ?
C35 C36 C37 105.2(2) . . ?
C39 C36 C37 110.0(2) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C40 O16 Fe4 126.61(16) . . ?
C40 O17 Fe5 131.50(16) . . ?
O17 C40 O16 124.9(2) . . ?
O17 C40 C41 118.7(2) . . ?
O16 C40 C41 116.4(2) . . ?
C44B C41 C43A 72.2(5) . . ?
C44B C41 C43B 115.4(6) . . ?
C43A C41 C43B 131.4(5) . . ?
C44B C41 C42A 128.6(5) . . ?
C43A C41 C42A 112.0(4) . . ?
C43B C41 C42A 24.0(4) . . ?
C44B C41 C40 113.6(4) . . ?
C43A C41 C40 110.1(3) . . ?
C43B C41 C40 109.3(4) . . ?
C42A C41 C40 112.1(3) . . ?
C44B C41 C44A 37.1(4) . . ?
C43A C41 C44A 108.6(3) . . ?
C43B C41 C44A 86.1(5) . . ?
C42A C41 C44A 107.4(3) . . ?
C40 C41 C44A 106.4(3) . . ?
C44B C41 C42B 106.4(5) . . ?
C43A C41 C42B 34.9(3) . . ?
C43B C41 C42B 109.2(5) . . ?
C42A C41 C42B 85.6(4) . . ?
C40 C41 C42B 101.9(4) . . ?
C44A C41 C42B 141.0(4) . . ?
C41 C42A H42A 109.5 . . ?
C41 C42A H42B 109.5 . . ?
H42A C42A H42B 109.5 . . ?
C41 C42A H42C 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C41 C43A H43A 109.5 . . ?
C41 C43A H43B 109.5 . . ?
H43A C43A H43B 109.5 . . ?
C41 C43A H43C 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
C41 C44A H44A 109.5 . . ?
C41 C44A H44B 109.5 . . ?
H44A C44A H44B 109.5 . . ?
C41 C44A H44C 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
C41 C42B H42D 109.5 . . ?
C41 C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C41 C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C41 C43B H43D 109.5 . . ?
C41 C43B H43E 109.5 . . ?
H43D C43B H43E 109.5 . . ?
C41 C43B H43F 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
C41 C44B H44D 109.5 . . ?
C41 C44B H44E 109.5 . . ?
H44D C44B H44E 109.5 . . ?
C41 C44B H44F 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
C45 O18 Fe6 125.44(16) . . ?
C45 O19 Fe7 134.63(17) . . ?
O18 C45 O19 125.6(2) . . ?
O18 C45 C46 118.2(2) . . ?
O19 C45 C46 116.1(2) . . ?
C49 C46 C47 111.2(3) . . ?
C49 C46 C45 110.9(2) . . ?
C47 C46 C45 111.2(2) . . ?
C49 C46 C48 109.6(3) . . ?
C47 C46 C48 109.5(3) . . ?
C45 C46 C48 104.1(2) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C50 O20 Fe6 127.49(15) . . ?
C50 O21 Fe7 130.56(16) . . ?
O20 C50 O21 125.1(2) . . ?
O20 C50 C51 116.9(2) . . ?
O21 C50 C51 118.0(2) . . ?
C53B C51 C54B 115.4(13) . . ?
C52A C51 C54A 112.3(3) . . ?
C53B C51 C50 120.7(11) . . ?
C54B C51 C50 107.1(11) . . ?
C52A C51 C50 111.6(2) . . ?
C54A C51 C50 108.1(2) . . ?
C52A C51 C53A 109.5(3) . . ?
C54A C51 C53A 108.7(3) . . ?
C50 C51 C53A 106.4(2) . . ?
C53B C51 C52B 108.8(11) . . ?
C54B C51 C52B 100.6(11) . . ?
C50 C51 C52B 101.5(9) . . ?
C51 C52A H52A 109.5 . . ?
C51 C52A H52B 109.5 . . ?
H52A C52A H52B 109.5 . . ?
C51 C52A H52C 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
C51 C53A H53A 109.5 . . ?
C51 C53A H53B 109.5 . . ?
H53A C53A H53B 109.5 . . ?
C51 C53A H53C 109.5 . . ?
H53A C53A H53C 109.5 . . ?
H53B C53A H53C 109.5 . . ?
C51 C54A H54A 109.5 . . ?
C51 C54A H54B 109.5 . . ?
H54A C54A H54B 109.5 . . ?
C51 C54A H54C 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
C51 C52B H52D 109.5 . . ?
C51 C52B H52E 109.5 . . ?
H52D C52B H52E 109.5 . . ?
C51 C52B H52F 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
C51 C53B H53D 109.5 . . ?
C51 C53B H53E 109.5 . . ?
H53D C53B H53E 109.5 . . ?
C51 C53B H53F 109.5 . . ?
H53D C53B H53F 109.5 . . ?
H53E C53B H53F 109.5 . . ?
C51 C54B H54D 109.5 . . ?
C51 C54B H54E 109.5 . . ?
H54D C54B H54E 109.5 . . ?
C51 C54B H54F 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 109.5 . . ?
C55 O22 Fe3 135.33(16) . . ?
O23 C55 O22 124.2(2) . . ?
O23 C55 C56 120.6(2) . . ?
O22 C55 C56 115.2(2) . . ?
C59 C56 C58 110.1(3) . . ?
C59 C56 C55 108.7(2) . . ?
C58 C56 C55 111.1(2) . . ?
C59 C56 C57 109.1(2) . . ?
C58 C56 C57 110.4(3) . . ?
C55 C56 C57 107.3(2) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C60 O24 Fe5 134.56(17) . . ?
O25 C60 O24 125.2(2) . . ?
O25 C60 C61 120.8(2) . . ?
O24 C60 C61 113.9(2) . . ?
C64 C61 C63 109.8(2) . . ?
C64 C61 C62 109.4(2) . . ?
C63 C61 C62 109.5(2) . . ?
C64 C61 C60 109.1(2) . . ?
C63 C61 C60 108.2(2) . . ?
C62 C61 C60 110.8(2) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C65 O26 Fe7 135.22(16) . . ?
O27 C65 O26 124.5(2) . . ?
O27 C65 C66 120.3(2) . . ?
O26 C65 C66 115.1(2) . . ?
C68A C66 C67A 111.5(3) . . ?
C69B C66 C67B 108.5(6) . . ?
C68A C66 C65 112.5(3) . . ?
C69B C66 C65 107.7(5) . . ?
C67A C66 C65 108.4(3) . . ?
C67B C66 C65 115.2(4) . . ?
C69B C66 C68B 106.9(6) . . ?
C67B C66 C68B 109.4(5) . . ?
C65 C66 C68B 108.9(5) . . ?
C68A C66 C69A 108.2(3) . . ?
C67A C66 C69A 110.1(3) . . ?
C65 C66 C69A 106.0(3) . . ?
C68B C66 C69A 136.6(5) . . ?
C66 C67A H67A 109.5 . . ?
C66 C67A H67B 109.5 . . ?
H67A C67A H67B 109.5 . . ?
C66 C67A H67C 109.5 . . ?
H67A C67A H67C 109.5 . . ?
H67B C67A H67C 109.5 . . ?
C66 C68A H68A 109.5 . . ?
C66 C68A H68B 109.5 . . ?
H68A C68A H68B 109.5 . . ?
C66 C68A H68C 109.5 . . ?
H68A C68A H68C 109.5 . . ?
H68B C68A H68C 109.5 . . ?
C66 C69A H69A 109.5 . . ?
C66 C69A H69B 109.5 . . ?
H69A C69A H69B 109.5 . . ?
C66 C69A H69C 109.5 . . ?
H69A C69A H69C 109.5 . . ?
H69B C69A H69C 109.5 . . ?
C66 C67B H67D 109.5 . . ?
C66 C67B H67E 109.5 . . ?
H67D C67B H67E 109.5 . . ?
C66 C67B H67F 109.5 . . ?
H67D C67B H67F 109.5 . . ?
H67E C67B H67F 109.5 . . ?
C66 C68B H68D 109.5 . . ?
C66 C68B H68E 109.5 . . ?
H68D C68B H68E 109.5 . . ?
C66 C68B H68F 109.5 . . ?
H68D C68B H68F 109.5 . . ?
H68E C68B H68F 109.5 . . ?
C66 C69B H69D 109.5 . . ?
C66 C69B H69E 109.5 . . ?
H69D C69B H69E 109.5 . . ?
C66 C69B H69F 109.5 . . ?
H69D C69B H69F 109.5 . . ?
H69E C69B H69F 109.5 . . ?
Fe3 O28 H281 102.5(17) . . ?
Fe3 O28 H282 128(2) . . ?
H281 O28 H282 112(3) . . ?
Fe5 O29 H291 105.8(17) . . ?
Fe5 O29 H292 120(2) . . ?
H291 O29 H292 111(3) . . ?
Fe7 O30 H301 103.5(18) . . ?
Fe7 O30 H302 125(2) . . ?
H301 O30 H302 110(3) . . ?
Cl2B C91 Cl1B 143.7(7) . . ?
Cl2B C91 Cl1A 108.0(6) . . ?
Cl1A C91 Cl2A 98.2(5) 2 . ?
Cl1B C91 Cl2A 149.9(6) . . ?
Cl1A C91 Cl2A 118.0(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
Fe1 O6 1.9865(16) . ?
Fe1 O4 1.9944(16) . ?
Fe1 O8 1.9994(15) . ?
Fe1 O2 2.0023(16) . ?
Fe1 O1 2.0066(16) . ?
Fe1 O3 2.0085(16) . ?
Fe1 Fe6 2.9653(5) . ?
Fe1 Fe4 2.9686(5) . ?
Fe1 Fe2 2.9751(5) . ?
Fe2 O1 1.8878(16) . ?
Fe2 O4 1.9722(16) . ?
Fe2 O5 2.0101(16) . ?
Fe2 O12 2.0336(16) . ?
Fe2 O10 2.0507(16) . ?
Fe2 N1 2.243(2) . ?
Fe3 O1 1.8597(15) . ?
Fe3 O7 1.9895(17) . ?
Fe3 O22 2.0244(16) . ?
Fe3 O11 2.0465(16) . ?
Fe3 O28 2.0776(18) . ?
Fe3 O13 2.0832(18) . ?
Fe4 O2 1.8863(16) . ?
Fe4 O6 1.9801(16) . ?
Fe4 O7 2.0102(16) . ?
Fe4 O16 2.0304(17) . ?
Fe4 O14 2.0398(17) . ?
Fe4 N2 2.236(2) . ?
Fe5 O2 1.8577(16) . ?
Fe5 O9 1.9935(16) . ?
Fe5 O24 2.0233(16) . ?
Fe5 O15 2.0427(17) . ?
Fe5 O17 2.0875(17) . ?
Fe5 O29 2.0997(18) . ?
Fe6 O3 1.8819(15) . ?
Fe6 O8 1.9715(16) . ?
Fe6 O9 2.0130(17) . ?
Fe6 O20 2.0308(16) . ?
Fe6 O18 2.0624(18) . ?
Fe6 N3 2.238(2) . ?
Fe7 O3 1.8621(16) . ?
Fe7 O5 1.9874(16) . ?
Fe7 O26 2.0254(17) . ?
Fe7 O19 2.0396(17) . ?
Fe7 O30 2.0844(18) . ?
Fe7 O21 2.0865(17) . ?
N1 C3 1.485(3) . ?
N1 C1 1.487(3) . ?
N1 C5 1.493(3) . ?
C1 C2 1.520(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 O4 1.408(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.508(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 O5 1.430(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.521(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.526(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.521(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
N2 C13 1.484(3) . ?
N2 C11 1.485(3) . ?
N2 C9 1.490(3) . ?
C9 C10 1.521(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 O6 1.411(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.506(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O7 1.431(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.529(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.517(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.516(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
N3 C19 1.490(3) . ?
N3 C17 1.491(3) . ?
N3 C21 1.493(3) . ?
C17 C18 1.526(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 O8 1.408(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.510(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 O9 1.427(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.511(3) . ?
C21 H21A 0.9500 . ?
C22 C23B 1.388(11) . ?
C22 C23A 1.604(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 H22C 0.9702 . ?
C22 H22D 0.9699 . ?
C23A C24A 1.505(6) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C23B C24B 1.505(12) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
O10 C25 1.263(3) . ?
O11 C25 1.263(3) . ?
C25 C26 1.535(3) . ?
C26 C28 1.515(4) . ?
C26 C27 1.523(4) . ?
C26 C29 1.534(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
O12 C30 1.272(3) . ?
O13 C30 1.252(3) . ?
C30 C31 1.537(3) . ?
C31 C34 1.521(4) . ?
C31 C33 1.528(4) . ?
C31 C32 1.532(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
O14 C35 1.261(3) . ?
O15 C35 1.272(3) . ?
C35 C36 1.527(4) . ?
C36 C38 1.524(4) . ?
C36 C39 1.529(3) . ?
C36 C37 1.532(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
O16 C40 1.273(3) . ?
O17 C40 1.251(3) . ?
C40 C41 1.531(3) . ?
C41 C44B 1.449(9) . ?
C41 C43A 1.482(6) . ?
C41 C43B 1.492(9) . ?
C41 C42A 1.498(6) . ?
C41 C44A 1.574(5) . ?
C41 C42B 1.682(9) . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
C44A H44A 0.9800 . ?
C44A H44B 0.9800 . ?
C44A H44C 0.9800 . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C43B H43D 0.9800 . ?
C43B H43E 0.9800 . ?
C43B H43F 0.9800 . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 0.9800 . ?
O18 C45 1.257(3) . ?
O19 C45 1.266(3) . ?
C45 C46 1.533(4) . ?
C46 C49 1.518(4) . ?
C46 C47 1.524(4) . ?
C46 C48 1.547(4) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
O20 C50 1.260(3) . ?
O21 C50 1.262(3) . ?
C50 C51 1.536(3) . ?
C51 C53B 1.384(14) . ?
C51 C54B 1.501(15) . ?
C51 C52A 1.505(4) . ?
C51 C54A 1.530(4) . ?
C51 C53A 1.567(5) . ?
C51 C52B 1.590(14) . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C52A H52C 0.9800 . ?
C53A H53A 0.9800 . ?
C53A H53B 0.9800 . ?
C53A H53C 0.9800 . ?
C54A H54A 0.9800 . ?
C54A H54B 0.9800 . ?
C54A H54C 0.9800 . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 0.9800 . ?
C53B H53D 0.9800 . ?
C53B H53E 0.9800 . ?
C53B H53F 0.9800 . ?
C54B H54D 0.9800 . ?
C54B H54E 0.9800 . ?
C54B H54F 0.9800 . ?
O22 C55 1.272(3) . ?
O23 C55 1.238(3) . ?
C55 C56 1.528(4) . ?
C56 C59 1.516(4) . ?
C56 C58 1.518(4) . ?
C56 C57 1.537(4) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
O24 C60 1.277(3) . ?
O25 C60 1.234(3) . ?
C60 C61 1.534(3) . ?
C61 C64 1.519(4) . ?
C61 C63 1.525(4) . ?
C61 C62 1.534(3) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
O26 C65 1.269(3) . ?
O27 C65 1.244(3) . ?
C65 C66 1.528(4) . ?
C66 C68A 1.501(5) . ?
C66 C69B 1.513(11) . ?
C66 C67A 1.522(5) . ?
C66 C67B 1.522(8) . ?
C66 C68B 1.528(10) . ?
C66 C69A 1.546(6) . ?
C67A H67A 0.9800 . ?
C67A H67B 0.9800 . ?
C67A H67C 0.9800 . ?
C68A H68A 0.9800 . ?
C68A H68B 0.9800 . ?
C68A H68C 0.9800 . ?
C69A H69A 0.9800 . ?
C69A H69B 0.9800 . ?
C69A H69C 0.9800 . ?
C67B H67D 0.9800 . ?
C67B H67E 0.9800 . ?
C67B H67F 0.9800 . ?
C68B H68D 0.9800 . ?
C68B H68E 0.9800 . ?
C68B H68F 0.9800 . ?
C69B H69D 0.9800 . ?
C69B H69E 0.9800 . ?
C69B H69F 0.9800 . ?
O28 H281 0.89(2) . ?
O28 H282 0.75(2) . ?
O29 H291 0.92(2) . ?
O29 H292 0.82(2) . ?
O30 H301 0.88(2) . ?
O30 H302 0.80(2) . ?
Cl1A Cl1A 0.791(11) 2 ?
Cl1A Cl1B 1.206(9) . ?
Cl1A C91 1.745(8) 2 ?
Cl1A Cl1B 1.834(11) 2 ?
Cl1A C91 1.908(8) . ?
Cl1A Cl2B 2.278(9) 2 ?
Cl2A Cl2B 0.615(9) . ?
Cl2A Cl1B 1.720(10) 2 ?
Cl2A C91 2.036(11) . ?
Cl1B Cl2B 1.111(9) 2 ?
Cl1B C91 1.223(10) 2 ?
Cl1B Cl2A 1.720(10) 2 ?
Cl1B Cl1A 1.834(11) 2 ?
Cl1B C91 1.850(12) . ?
Cl1B Cl1B 2.467(18) 2 ?
Cl2B Cl1B 1.111(9) 2 ?
Cl2B C91 1.574(12) . ?
Cl2B Cl1A 2.278(9) 2 ?
C91 C91 0.782(18) 2 ?
C91 Cl1B 1.224(10) 2 ?
C91 Cl1A 1.745(8) 2 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O28 H281 O23 0.89(2) 1.69(2) 2.569(3) 168(3) .
O28 H282 O29 0.75(2) 2.21(2) 2.895(2) 151(3) .
O29 H291 O25 0.92(2) 1.67(2) 2.556(2) 162(3) .
O29 H292 O30 0.82(2) 2.27(2) 2.977(3) 145(3) .
O30 H301 O27 0.88(2) 1.70(2) 2.568(3) 165(3) .
O30 H302 O28 0.80(2) 2.27(3) 2.981(3) 147(3) .
