#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:34:11 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179067 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/29/4302938.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_4302938
loop_
_publ_author_name
'Yanyan Mulyana'
'Ayman Nafady'
'Arindam Mukherjee'
'Roland Bircher'
'Boujemaa Moubaraki'
'Keith S. Murray'
'Alan M. Bond'
'Brendan F. Abrahams'
'Colette Boskovic'
_publ_section_title
;
New Family of Ferric Spin Clusters Incorporating
Redox-Activeortho-Dioxolene Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7765
_journal_page_last               7781
_journal_paper_doi               10.1021/ic900729d
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C122 H155 Fe4 N2 O14'
_chemical_formula_weight         2096.88
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.931(4)
_cell_angle_beta                 105.270(5)
_cell_angle_gamma                113.359(4)
_cell_formula_units_Z            2
_cell_length_a                   14.436(3)
_cell_length_b                   17.963(4)
_cell_length_c                   24.619(5)
_cell_measurement_temperature    130(2)
_cell_volume                     5566(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0819
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            29492
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    0.573
_exptl_absorpt_correction_T_max  0.9189
_exptl_absorpt_correction_T_min  0.8031
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2234
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.680
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1092
_refine_ls_number_reflns         19357
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0708
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0472P)²+6.7216P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1520
_refine_ls_wR_factor_ref         0.1584
_reflns_number_gt                15921
_reflns_number_total             19357
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900729d_si_001_5.cif
_cod_data_source_block           compound_6
_cod_database_code               4302938
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C97 C 0.9210(4) 0.7927(3) 0.8157(3) 0.0502(15) Uani 1 1 d . E .
H97A H 0.8750 0.7547 0.7797 0.075 Uiso 1 1 calc R . .
H97B H 0.8860 0.7791 0.8453 0.075 Uiso 1 1 calc R . .
H97C H 0.9882 0.7875 0.8276 0.075 Uiso 1 1 calc R . .
C95 C 0.7479(4) 1.5705(3) 0.7188(3) 0.0593(18) Uani 1 1 d . . .
H95A H 0.7888 1.6065 0.7561 0.089 Uiso 1 1 calc R . .
H95B H 0.6759 1.5671 0.7075 0.089 Uiso 1 1 calc R . .
H95C H 0.7824 1.5929 0.6902 0.089 Uiso 1 1 calc R . .
C99 C 0.5168(18) 1.2099(13) 0.4411(6) 0.043(3) Uiso 0.64(7) 1 d P A 7
H99 H 0.5071 1.1958 0.4016 0.052 Uiso 0.64(7) 1 calc PR A 7
C599 C 0.545(3) 1.2269(16) 0.4458(9) 0.036(6) Uiso 0.36(7) 1 d PD A 8
H599 H 0.5725 1.2312 0.4146 0.043 Uiso 0.36(7) 1 calc PR A 8
C100 C 0.9665(5) 0.0909(4) 0.9747(3) 0.0517(15) Uani 1 1 d . F .
H100 H 1.0003 0.0658 0.9568 0.062 Uiso 1 1 calc R . .
C101 C 0.4930(5) 0.0456(4) 0.1545(3) 0.0539(15) Uiso 1 1 d . . .
H101 H 0.4322 0.0519 0.1577 0.065 Uiso 1 1 calc R . .
C102 C 0.5241(5) 0.0623(4) 0.1073(3) 0.0609(17) Uiso 1 1 d . . .
H102 H 0.4860 0.0806 0.0776 0.073 Uiso 1 1 calc R . .
C103 C 0.6992(5) -0.0153(4) 0.2415(3) 0.0655(18) Uiso 1 1 d . . .
H10A H 0.7592 -0.0181 0.2316 0.098 Uiso 1 1 calc R . .
H10B H 0.6536 -0.0696 0.2474 0.098 Uiso 1 1 calc R . .
H10C H 0.7256 0.0249 0.2767 0.098 Uiso 1 1 calc R . .
C110 C 0.926(2) 0.4542(17) 0.5969(7) 0.132(11) Uiso 0.50(4) 1 d PD B 1
H110 H 0.9310 0.4966 0.6236 0.158 Uiso 0.50(4) 1 calc PR B 1
C109 C 0.869(2) 0.4378(14) 0.5382(5) 0.24(2) Uiso 0.50(4) 1 d PD B 1
H109 H 0.8282 0.4671 0.5246 0.285 Uiso 0.50(4) 1 calc PR B 1
C108 C 0.8717(10) 0.3797(8) 0.4996(5) 0.155(5) Uiso 1 1 d D . .
C106 C 0.9931(8) 0.3501(6) 0.5738(4) 0.114(3) Uiso 1 1 d D . .
H106 H 1.0393 0.3247 0.5871 0.137 Uiso 1 1 calc R B .
C107 C 0.9386(9) 0.3393(7) 0.5161(5) 0.143(4) Uiso 1 1 d D B .
H107 H 0.9462 0.3054 0.4882 0.172 Uiso 1 1 calc R . .
C505 C 0.9752(7) 0.4014(6) 0.6115(4) 0.102(3) Uiso 1 1 d D B .
H505 H 0.9990 0.3999 0.6511 0.122 Uiso 1 1 calc R C 1
C511 C 0.8072(12) 0.3628(10) 0.4366(6) 0.229(7) Uiso 1 1 d D B .
H6A H 0.8419 0.3444 0.4130 0.343 Uiso 1 1 calc R . .
H6B H 0.8029 0.4134 0.4258 0.343 Uiso 1 1 calc R . .
H6C H 0.7356 0.3199 0.4304 0.343 Uiso 1 1 calc R . .
C510 C 0.9010(14) 0.4246(16) 0.5987(5) 0.075(7) Uiso 0.50(4) 1 d PD B 2
H510 H 0.8869 0.4516 0.6275 0.091 Uiso 0.50(4) 1 calc PR B 2
C509 C 0.8401(16) 0.4097(17) 0.5412(5) 0.104(9) Uiso 0.50(4) 1 d PD B 2
H509 H 0.7785 0.4199 0.5309 0.125 Uiso 0.50(4) 1 calc PR B 2
Fe1 Fe 0.82399(4) 1.25248(3) 0.76529(2) 0.01668(14) Uani 1 1 d . . .
Fe2 Fe 1.08035(4) 1.30149(3) 0.80389(2) 0.01756(14) Uani 1 1 d . . .
Fe3 Fe 0.66805(4) 1.08015(3) 0.68166(2) 0.01796(14) Uani 1 1 d . . .
Fe4 Fe 0.90782(4) 1.11678(3) 0.74244(2) 0.01741(14) Uani 1 1 d . . .
O2 O 0.8187(2) 1.17738(15) 0.69785(11) 0.0169(6) Uani 1 1 d . . .
O5 O 1.0413(2) 1.20278(16) 0.74257(12) 0.0209(6) Uani 1 1 d . . .
O3 O 0.6711(2) 1.17047(16) 0.73702(12) 0.0186(6) Uani 1 1 d . . .
O4 O 0.9330(2) 1.20593(16) 0.80799(12) 0.0195(6) Uani 1 1 d . . .
O9 O 0.9689(2) 1.34102(16) 0.77450(12) 0.0201(6) Uani 1 1 d . . .
O10 O 0.7864(2) 1.33801(15) 0.74126(12) 0.0192(6) Uani 1 1 d . . .
O11 O 0.7550(2) 1.05213(16) 0.74646(11) 0.0186(6) Uani 1 1 d . . .
O1 O 0.5239(2) 1.01552(17) 0.66460(12) 0.0239(7) Uani 1 1 d . . .
O8 O 1.1388(2) 1.38705(17) 0.87462(12) 0.0225(6) Uani 1 1 d . . .
O7 O 1.1659(2) 1.25582(16) 0.85989(12) 0.0204(6) Uani 1 1 d . . .
O6 O 1.1747(2) 1.35521(16) 0.76298(11) 0.0199(6) Uani 1 1 d . . .
O13 O 0.8685(2) 1.04462(17) 0.66738(13) 0.0250(7) Uani 1 1 d . . .
O12 O 0.9307(2) 1.03726(16) 0.78395(12) 0.0213(6) Uani 1 1 d . . .
O14 O 0.6942(2) 1.00342(17) 0.62988(12) 0.0244(7) Uani 1 1 d . . .
N1 N 0.6375(3) 1.1385(2) 0.61233(14) 0.0195(7) Uani 1 1 d . . .
C72 C 0.8667(3) 1.4127(2) 0.74934(18) 0.0208(9) Uani 1 1 d . . .
N2 N 0.7992(3) 1.2478(2) 0.84490(14) 0.0219(8) Uani 1 1 d . . .
C44 C 1.1753(3) 1.3072(2) 0.71954(18) 0.0204(9) Uani 1 1 d . . .
C46 C 1.0965(3) 1.1687(3) 0.66440(18) 0.0240(9) Uani 1 1 d . . .
H46 H 1.0476 1.1125 0.6579 0.029 Uiso 1 1 calc R . .
C74 C 1.0584(3) 1.4885(2) 0.77806(19) 0.0236(9) Uani 1 1 d . . .
H74 H 1.1268 1.4891 0.7900 0.028 Uiso 1 1 calc R . .
C31 C 1.2206(3) 1.3030(2) 0.90907(17) 0.0198(9) Uani 1 1 d . . .
C63 C 0.6487(3) 0.9103(2) 0.74831(19) 0.0255(10) Uani 1 1 d . . .
H63 H 0.5848 0.9169 0.7349 0.031 Uiso 1 1 calc R . .
C20 C 0.6190(3) 1.2294(2) 0.80627(18) 0.0191(9) Uani 1 1 d . . .
C45 C 1.1031(3) 1.2242(2) 0.70766(16) 0.0171(8) Uani 1 1 d . . .
C73 C 0.9683(3) 1.4149(2) 0.76754(17) 0.0182(9) Uani 1 1 d . . .
C18 C 0.4572(3) 1.2485(3) 0.77505(19) 0.0241(9) Uani 1 1 d . . .
H18 H 0.4089 1.2675 0.7834 0.029 Uiso 1 1 calc R . .
C61 C 0.8411(3) 0.9683(2) 0.77748(17) 0.0200(9) Uani 1 1 d . . .
C8 C 0.5333(3) 1.1725(3) 0.53304(19) 0.0271(10) Uani 1 1 d . A .
C75 C 0.8539(3) 1.4849(3) 0.74158(19) 0.0255(10) Uani 1 1 d . . .
C48 C 1.2315(3) 1.2782(3) 0.64144(17) 0.0235(9) Uani 1 1 d . . .
H48 H 1.2755 1.2968 0.6177 0.028 Uiso 1 1 calc R . .
C30 C 1.2042(3) 1.3769(2) 0.91720(18) 0.0217(9) Uani 1 1 d . . .
C58 C 0.7779(3) 0.9938(3) 0.63573(18) 0.0246(10) Uani 1 1 d . . .
C21 C 0.7119(3) 1.2395(2) 0.85373(18) 0.0218(9) Uani 1 1 d . . .
C60 C 0.7454(3) 0.9765(2) 0.75720(18) 0.0216(9) Uani 1 1 d . . .
C14 C 0.8296(3) 1.2080(3) 0.64577(18) 0.0230(9) Uani 1 1 d . . .
H14A H 0.8414 1.1696 0.6211 0.028 Uiso 1 1 calc R . .
H14B H 0.8913 1.2623 0.6548 0.028 Uiso 1 1 calc R . .
C54 C 1.1512(4) 1.1348(3) 0.5809(2) 0.0329(11) Uani 1 1 d . . .
C77 C 1.0480(3) 1.5605(3) 0.7712(2) 0.0278(10) Uani 1 1 d . D .
C22 C 0.6998(3) 1.2395(3) 0.91216(18) 0.0228(9) Uani 1 1 d . . .
C49 C 1.2414(3) 1.3360(2) 0.68529(18) 0.0194(9) Uani 1 1 d . . .
C15 C 0.6010(3) 1.1946(2) 0.75008(18) 0.0195(9) Uani 1 1 d . . .
C16 C 0.5101(3) 1.1853(3) 0.70796(18) 0.0222(9) Uani 1 1 d . . .
H16 H 0.4957 1.1590 0.6703 0.027 Uiso 1 1 calc R . .
C28 C 0.8885(3) 1.2457(3) 0.88874(18) 0.0242(9) Uani 1 1 d . . .
H28A H 0.8675 1.2273 0.9226 0.029 Uiso 1 1 calc R . .
H28B H 0.9488 1.3010 0.9008 0.029 Uiso 1 1 calc R . .
C1 C 0.4466(3) 0.9950(3) 0.61536(19) 0.0237(10) Uani 1 1 d . . .
C35 C 1.2912(3) 1.2862(3) 0.95378(18) 0.0224(9) Uani 1 1 d . . .
C62 C 0.8398(3) 0.8927(2) 0.78811(19) 0.0241(9) Uani 1 1 d . E .
C50 C 1.3194(3) 1.4267(3) 0.6957(2) 0.0269(10) Uani 1 1 d . . .
C10 C 0.5165(4) 1.2394(3) 0.5517(2) 0.0328(11) Uani 1 1 d . . .
H10 H 0.5133 1.2475 0.5895 0.039 Uiso 1 1 calc R . .
C47 C 1.1624(3) 1.1962(3) 0.63027(17) 0.0220(9) Uani 1 1 d . . .
C33 C 1.3233(3) 1.4157(3) 1.01232(18) 0.0243(10) Uani 1 1 d . . .
C27 C 0.7622(3) 1.3081(3) 0.95482(18) 0.0269(10) Uani 1 1 d . . .
H27 H 0.8156 1.3550 0.9478 0.032 Uiso 1 1 calc R . .
C32 C 1.2579(3) 1.4322(3) 0.96911(18) 0.0247(10) Uani 1 1 d . . .
H32 H 1.2484 1.4813 0.9741 0.030 Uiso 1 1 calc R . .
C40 C 1.3135(3) 1.2109(3) 0.94523(19) 0.0247(10) Uani 1 1 d . . .
C34 C 1.3391(3) 1.3422(3) 1.00360(19) 0.0261(10) Uani 1 1 d . . .
H34 H 1.3856 1.3320 1.0344 0.031 Uiso 1 1 calc R . .
C36 C 1.3825(4) 1.4711(3) 1.0711(2) 0.0336(11) Uani 1 1 d . . .
C29 C 0.9190(3) 1.1846(2) 0.86100(17) 0.0217(9) Uani 1 1 d . . .
H29A H 0.9857 1.1861 0.8866 0.026 Uiso 1 1 calc R . .
H29B H 0.8626 1.1281 0.8546 0.026 Uiso 1 1 calc R . .
C64 C 0.6451(3) 0.8348(3) 0.75901(19) 0.0252(10) Uani 1 1 d . E .
C23 C 0.6220(3) 1.1714(3) 0.92299(18) 0.0252(10) Uani 1 1 d . . .
H23 H 0.5781 1.1247 0.8937 0.030 Uiso 1 1 calc R . .
C66 C 0.5416(4) 0.7572(3) 0.7490(2) 0.0366(12) Uani 1 1 d D . .
C52 C 1.3921(3) 1.4524(3) 0.7571(2) 0.0359(12) Uani 1 1 d . . .
H52A H 1.3494 1.4428 0.7833 0.054 Uiso 1 1 calc R . .
H52B H 1.4403 1.5110 0.7640 0.054 Uiso 1 1 calc R . .
H52C H 1.4336 1.4199 0.7637 0.054 Uiso 1 1 calc R . .
C6 C 0.4548(3) 1.0399(3) 0.57040(18) 0.0251(10) Uani 1 1 d . . .
C7 C 0.5469(3) 1.1168(3) 0.57380(18) 0.0213(9) Uani 1 1 d . . .
C65 C 0.7409(3) 0.8270(3) 0.7786(2) 0.0285(10) Uani 1 1 d . . .
H65 H 0.7383 0.7749 0.7858 0.034 Uiso 1 1 calc R E .
C19 C 0.5448(3) 1.2551(2) 0.81745(18) 0.0212(9) Uani 1 1 d . . .
H19 H 0.5558 1.2779 0.8555 0.025 Uiso 1 1 calc R . .
C17 C 0.4400(3) 1.2135(3) 0.71972(19) 0.0272(10) Uani 1 1 d . . .
H17 H 0.3799 1.2089 0.6898 0.033 Uiso 1 1 calc R . .
C26 C 0.7456(4) 1.3075(3) 1.0080(2) 0.0359(12) Uani 1 1 d . . .
H26 H 0.7879 1.3545 1.0373 0.043 Uiso 1 1 calc R . .
C25 C 0.6692(4) 1.2403(3) 1.0189(2) 0.0344(11) Uani 1 1 d . . .
H25 H 0.6580 1.2407 1.0552 0.041 Uiso 1 1 calc R . .
C71 C 0.9975(4) 0.9011(4) 0.7611(3) 0.0558(16) Uani 1 1 d . E .
H71A H 0.9502 0.8640 0.7250 0.084 Uiso 1 1 calc R . .
H71B H 1.0631 0.8936 0.7727 0.084 Uiso 1 1 calc R . .
H71C H 1.0142 0.9583 0.7560 0.084 Uiso 1 1 calc R . .
C39 C 1.5027(4) 1.4995(4) 1.0833(2) 0.0567(17) Uani 1 1 d . . .
H39A H 1.5406 1.5348 1.1210 0.085 Uiso 1 1 calc R . .
H39B H 1.5255 1.5305 1.0540 0.085 Uiso 1 1 calc R . .
H39C H 1.5186 1.4513 1.0827 0.085 Uiso 1 1 calc R . .
C24 C 0.6088(4) 1.1718(3) 0.9763(2) 0.0324(11) Uani 1 1 d . . .
H24 H 0.5573 1.1244 0.9839 0.039 Uiso 1 1 calc R . .
C2 C 0.3514(3) 0.9253(3) 0.6088(2) 0.0308(11) Uani 1 1 d . . .
H2 H 0.3434 0.8954 0.6393 0.037 Uiso 1 1 calc R . .
C43 C 1.3897(4) 1.2045(3) 0.9991(2) 0.0390(12) Uani 1 1 d . . .
H43A H 1.4018 1.1555 0.9920 0.058 Uiso 1 1 calc R . .
H43B H 1.3590 1.2004 1.0305 0.058 Uiso 1 1 calc R . .
H43C H 1.4574 1.2537 1.0095 0.058 Uiso 1 1 calc R . .
C76 C 0.9455(3) 1.5575(3) 0.7526(2) 0.0286(10) Uani 1 1 d . . .
H76 H 0.9386 1.6074 0.7473 0.034 Uiso 1 1 calc R . .
C13 C 0.7292(3) 1.2159(3) 0.61500(18) 0.0233(9) Uani 1 1 d . . .
H13A H 0.7252 1.2626 0.6358 0.028 Uiso 1 1 calc R . .
H13B H 0.7290 1.2263 0.5759 0.028 Uiso 1 1 calc R . .
C78 C 0.7428(3) 1.4835(3) 0.7230(2) 0.0303(11) Uani 1 1 d . . .
C3 C 0.2700(4) 0.9004(3) 0.5582(2) 0.0393(13) Uani 1 1 d . . .
H3 H 0.2064 0.8529 0.5542 0.047 Uiso 1 1 calc R . .
C81 C 1.1452(4) 1.6440(3) 0.7824(2) 0.0382(13) Uani 1 1 d D . .
C5 C 0.3684(4) 1.0115(3) 0.5194(2) 0.0327(11) Uani 1 1 d . . .
H5 H 0.3730 1.0411 0.4886 0.039 Uiso 1 1 calc R . .
C79 C 0.6791(4) 1.4284(3) 0.6641(2) 0.0416(13) Uani 1 1 d . . .
H79A H 0.7151 1.4508 0.6361 0.062 Uiso 1 1 calc R . .
H79B H 0.6078 1.4268 0.6524 0.062 Uiso 1 1 calc R . .
H79C H 0.6736 1.3726 0.6664 0.062 Uiso 1 1 calc R . .
C69 C 0.9430(3) 0.8816(3) 0.8071(2) 0.0324(11) Uani 1 1 d . . .
C4 C 0.2778(4) 0.9415(3) 0.5138(2) 0.0387(12) Uani 1 1 d . . .
H4 H 0.2209 0.9221 0.4790 0.046 Uiso 1 1 calc R . .
C51 C 1.2571(4) 1.4795(3) 0.6852(2) 0.0360(12) Uani 1 1 d . . .
H51A H 1.2098 1.4630 0.6457 0.054 Uiso 1 1 calc R . .
H51B H 1.3068 1.5377 0.6917 0.054 Uiso 1 1 calc R . .
H51C H 1.2149 1.4715 0.7116 0.054 Uiso 1 1 calc R . .
C55 C 1.1548(4) 1.0572(3) 0.6003(2) 0.0466(14) Uani 1 1 d . . .
H55A H 1.0986 1.0320 0.6177 0.070 Uiso 1 1 calc R . .
H55B H 1.2240 1.0709 0.6284 0.070 Uiso 1 1 calc R . .
H55C H 1.1442 1.0184 0.5673 0.070 Uiso 1 1 calc R . .
C70 C 1.0145(4) 0.9384(3) 0.8637(2) 0.0410(13) Uani 1 1 d . E .
H70A H 1.0806 0.9315 0.8756 0.062 Uiso 1 1 calc R . .
H70B H 0.9784 0.9246 0.8928 0.062 Uiso 1 1 calc R . .
H70C H 1.0308 0.9957 0.8592 0.062 Uiso 1 1 calc R . .
C41 C 1.2113(4) 1.1319(3) 0.9298(2) 0.0378(12) Uani 1 1 d . . .
H41A H 1.2274 1.0843 0.9248 0.057 Uiso 1 1 calc R . .
H41B H 1.1618 1.1326 0.8942 0.057 Uiso 1 1 calc R . .
H41C H 1.1792 1.1279 0.9606 0.057 Uiso 1 1 calc R . .
C38 C 1.3467(4) 1.4214(3) 1.1160(2) 0.0415(13) Uani 1 1 d . . .
H38A H 1.3841 1.4560 1.1540 0.062 Uiso 1 1 calc R . .
H38B H 1.3629 1.3734 1.1148 0.062 Uiso 1 1 calc R . .
H38C H 1.2701 1.4030 1.1081 0.062 Uiso 1 1 calc R . .
C80 C 0.6867(4) 1.4495(3) 0.7658(2) 0.0426(13) Uani 1 1 d . . .
H80A H 0.7272 1.4847 0.8034 0.064 Uiso 1 1 calc R . .
H80B H 0.6809 1.3936 0.7682 0.064 Uiso 1 1 calc R . .
H80C H 0.6156 1.4481 0.7538 0.064 Uiso 1 1 calc R . .
C56 C 1.0438(4) 1.1123(3) 0.5351(2) 0.0494(15) Uani 1 1 d . . .
H56A H 0.9864 1.0888 0.5520 0.074 Uiso 1 1 calc R . .
H56B H 1.0341 1.0717 0.5034 0.074 Uiso 1 1 calc R . .
H56C H 1.0427 1.1619 0.5207 0.074 Uiso 1 1 calc R . .
C9 C 0.5367(4) 1.1613(3) 0.4778(2) 0.0389(12) Uani 1 1 d D . .
H9 H 0.5533 1.1185 0.4655 0.047 Uiso 1 1 calc R A 7
C37 C 1.3589(4) 1.5466(3) 1.0748(2) 0.0462(14) Uani 1 1 d . . .
H37A H 1.3982 1.5805 1.1129 0.069 Uiso 1 1 calc R . .
H37B H 1.2827 1.5288 1.0680 0.069 Uiso 1 1 calc R . .
H37C H 1.3809 1.5789 1.0458 0.069 Uiso 1 1 calc R . .
C83 C 1.1388(9) 1.7011(7) 0.8314(6) 0.026(4) Uiso 0.376(17) 1 d PD D 3
H83A H 1.0800 1.7162 0.8160 0.040 Uiso 0.376(17) 1 calc PR D 3
H83B H 1.2055 1.7511 0.8454 0.040 Uiso 0.376(17) 1 calc PR D 3
H83C H 1.1269 1.6713 0.8630 0.040 Uiso 0.376(17) 1 calc PR D 3
C582 C 1.2453(10) 1.6400(8) 0.8016(7) 0.019(3) Uiso 0.376(17) 1 d P D 3
H58A H 1.2467 1.6097 0.8336 0.028 Uiso 0.376(17) 1 calc PR D 3
H58B H 1.3022 1.6960 0.8143 0.028 Uiso 0.376(17) 1 calc PR D 3
H58C H 1.2556 1.6117 0.7702 0.028 Uiso 0.376(17) 1 calc PR D 3
C596 C 1.1486(14) 1.6863(13) 0.7357(8) 0.057(5) Uiso 0.376(17) 1 d P D 3
H50A H 1.0817 1.6913 0.7209 0.086 Uiso 0.376(17) 1 calc PR D 3
H50B H 1.1590 1.6556 0.7055 0.086 Uiso 0.376(17) 1 calc PR D 3
H50C H 1.2076 1.7413 0.7483 0.086 Uiso 0.376(17) 1 calc PR D 3
C82 C 1.2484(7) 1.6384(6) 0.8203(5) 0.035(2) Uiso 0.624(17) 1 d P D 4
H82A H 1.2616 1.5972 0.7999 0.052 Uiso 0.624(17) 1 calc PR D 4
H82B H 1.2385 1.6223 0.8566 0.052 Uiso 0.624(17) 1 calc PR D 4
H82C H 1.3092 1.6922 0.8281 0.052 Uiso 0.624(17) 1 calc PR D 4
C96 C 1.1548(7) 1.6595(7) 0.7217(4) 0.042(3) Uiso 0.624(17) 1 d PD D 4
H96A H 1.0911 1.6637 0.6986 0.064 Uiso 0.624(17) 1 calc PR D 4
H96B H 1.1621 1.6135 0.7029 0.064 Uiso 0.624(17) 1 calc PR D 4
H96C H 1.2174 1.7108 0.7255 0.064 Uiso 0.624(17) 1 calc PR D 4
C503 C 1.1293(3) 1.7122(3) 0.8090(2) 0.049(3) Uiso 0.624(17) 1 d P D 4
H5A H 1.0557 1.7039 0.7923 0.073 Uiso 0.624(17) 1 calc PR D 4
H5B H 1.1772 1.7647 0.8020 0.073 Uiso 0.624(17) 1 calc PR D 4
H5C H 1.1446 1.7129 0.8503 0.073 Uiso 0.624(17) 1 calc PR D 4
C53 C 1.3876(3) 1.4432(3) 0.6559(2) 0.0430(14) Uani 1 1 d R . .
H53A H 1.3427 1.4274 0.6168 0.064 Uiso 1 1 d R . .
H53B H 1.4283 1.4115 0.6626 0.064 Uiso 1 1 d R . .
H53C H 1.4347 1.5007 0.6631 0.064 Uiso 1 1 d R . .
C11 C 0.5047(4) 1.2938(3) 0.5163(2) 0.0462(14) Uani 1 1 d . A .
H11 H 0.4926 1.3388 0.5294 0.055 Uiso 1 1 calc R . .
C57 C 1.2398(4) 1.1704(3) 0.5539(2) 0.0515(16) Uani 1 1 d . . .
H57A H 1.2400 1.2208 0.5404 0.077 Uiso 1 1 calc R . .
H57B H 1.2279 1.1300 0.5215 0.077 Uiso 1 1 calc R . .
H57C H 1.3082 1.1832 0.5823 0.077 Uiso 1 1 calc R . .
C59 C 0.7720(4) 0.9179(3) 0.6038(2) 0.0432(14) Uani 1 1 d . . .
H59A H 0.6982 0.8830 0.5811 0.065 Uiso 1 1 calc R . .
H59B H 0.7982 0.8875 0.6310 0.065 Uiso 1 1 calc R . .
H59C H 0.8158 0.9337 0.5782 0.065 Uiso 1 1 calc R . .
C98 C 0.4430(9) 0.7743(7) 0.7169(7) 0.031(3) Uiso 0.57(3) 1 d P E 9
H98A H 0.4538 0.7964 0.6824 0.046 Uiso 0.57(3) 1 calc PR E 9
H98B H 0.4361 0.8144 0.7423 0.046 Uiso 0.57(3) 1 calc PR E 9
H98C H 0.3782 0.7228 0.7063 0.046 Uiso 0.57(3) 1 calc PR E 9
C67 C 0.5355(9) 0.7178(9) 0.7995(6) 0.043(3) Uiso 0.57(3) 1 d PD E 9
H67A H 0.4678 0.6689 0.7902 0.065 Uiso 0.57(3) 1 calc PR E 9
H67B H 0.5407 0.7567 0.8308 0.065 Uiso 0.57(3) 1 calc PR E 9
H67C H 0.5941 0.7015 0.8113 0.065 Uiso 0.57(3) 1 calc PR E 9
C68 C 0.5362(7) 0.6943(6) 0.7004(5) 0.027(3) Uiso 0.57(3) 1 d PD E 9
H68A H 0.4704 0.6440 0.6922 0.040 Uiso 0.57(3) 1 calc PR E 9
H68B H 0.5972 0.6809 0.7128 0.040 Uiso 0.57(3) 1 calc PR E 9
H68C H 0.5377 0.7188 0.6658 0.040 Uiso 0.57(3) 1 calc PR E 9
C598 C 0.4456(11) 0.7751(8) 0.7315(8) 0.021(4) Uiso 0.43(3) 1 d P E 10
H59D H 0.4619 0.8288 0.7525 0.031 Uiso 0.43(3) 1 calc PR E 10
H59E H 0.3865 0.7322 0.7403 0.031 Uiso 0.43(3) 1 calc PR E 10
H59F H 0.4260 0.7758 0.6904 0.031 Uiso 0.43(3) 1 calc PR E 10
C567 C 0.5374(12) 0.7406(12) 0.8106(6) 0.039(4) Uiso 0.43(3) 1 d PD E 10
H5D H 0.5372 0.7881 0.8319 0.058 Uiso 0.43(3) 1 calc PR E 10
H5E H 0.5997 0.7320 0.8307 0.058 Uiso 0.43(3) 1 calc PR E 10
H5F H 0.4728 0.6914 0.8075 0.058 Uiso 0.43(3) 1 calc PR E 10
C568 C 0.5405(12) 0.6835(9) 0.7186(10) 0.046(4) Uiso 0.43(3) 1 d PD E 10
H56D H 0.5436 0.6920 0.6800 0.069 Uiso 0.43(3) 1 calc PR E 10
H56E H 0.4751 0.6353 0.7160 0.069 Uiso 0.43(3) 1 calc PR E 10
H56F H 0.6019 0.6745 0.7395 0.069 Uiso 0.43(3) 1 calc PR E 10
C42 C 1.3636(4) 1.2179(3) 0.8967(2) 0.0383(12) Uani 1 1 d . . .
H42A H 1.3785 1.1700 0.8908 0.057 Uiso 1 1 calc R . .
H42B H 1.4298 1.2683 0.9070 0.057 Uiso 1 1 calc R . .
H42C H 1.3143 1.2200 0.8614 0.057 Uiso 1 1 calc R . .
C12 C 0.5103(5) 1.2828(4) 0.4617(3) 0.0572(16) Uani 1 1 d . . .
H12 H 0.5100 1.3231 0.4382 0.069 Uiso 1 1 calc R A 7
C88 C 0.8584(5) 0.0500(4) 0.9665(3) 0.0545(16) Uani 1 1 d D . .
C85 C 0.9657(14) 0.1978(9) 1.0327(5) 0.038(4) Uiso 0.53(4) 1 d P F 5
H85 H 1.0008 0.2506 1.0564 0.045 Uiso 0.53(4) 1 calc PR F 5
C87 C 0.7983(14) 0.0726(13) 0.9876(7) 0.050(4) Uiso 0.53(4) 1 d P F 5
H87 H 0.7245 0.0400 0.9804 0.060 Uiso 0.53(4) 1 calc PR F 5
C86 C 0.8550(13) 0.1517(10) 1.0228(5) 0.038(4) Uiso 0.53(4) 1 d P F 5
H86 H 0.8182 0.1744 1.0401 0.046 Uiso 0.53(4) 1 calc PR F 5
C185 C 1.000(2) 0.2185(14) 1.0381(8) 0.068(6) Uiso 0.47(4) 1 d PD F 6
H185 H 1.0472 0.2717 1.0598 0.081 Uiso 0.47(4) 1 calc PR F 6
C186 C 0.896(2) 0.1797(14) 1.0312(7) 0.058(5) Uiso 0.47(4) 1 d P F 6
H186 H 0.8658 0.2078 1.0497 0.069 Uiso 0.47(4) 1 calc PR F 6
C187 C 0.8267(14) 0.1000(11) 0.9985(6) 0.041(4) Uiso 0.47(4) 1 d PD F 6
H187 H 0.7545 0.0782 0.9976 0.049 Uiso 0.47(4) 1 calc PR F 6
C89 C 0.7956(5) -0.0339(4) 0.9276(3) 0.0683(19) Uani 1 1 d . F .
H89A H 0.8436 -0.0494 0.9130 0.102 Uiso 1 1 calc R . .
H89B H 0.7408 -0.0311 0.8955 0.102 Uiso 1 1 calc R . .
H89C H 0.7621 -0.0752 0.9493 0.102 Uiso 1 1 calc R . .
C84 C 1.0249(6) 0.1674(4) 1.0084(2) 0.0596(17) Uani 1 1 d D . .
H84 H 1.0990 0.1974 1.0149 0.072 Uiso 1 1 calc R F 5
C91 C 0.6377(4) 0.0102(3) 0.1948(2) 0.0448(13) Uiso 1 1 d . . .
C93 C 0.6122(5) 0.0521(4) 0.1032(3) 0.0586(16) Uiso 1 1 d . . .
H93 H 0.6342 0.0629 0.0702 0.070 Uiso 1 1 calc R . .
C90 C 0.5485(4) 0.0198(3) 0.1975(2) 0.0466(14) Uiso 1 1 d . . .
H90 H 0.5251 0.0082 0.2300 0.056 Uiso 1 1 calc R . .
C92 C 0.6680(5) 0.0269(3) 0.1461(2) 0.0496(14) Uiso 1 1 d . . .
H92 H 0.7287 0.0207 0.1426 0.060 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C9 C99 C12 119.6(10) . . ?
C12 C599 C9 117.5(15) . . ?
C84 C100 C88 120.5(6) . . ?
C102 C101 C90 120.5(6) . . ?
C101 C102 C93 118.9(7) . . ?
C505 C110 C109 112.8(14) . . ?
C108 C109 C110 121.7(16) . . ?
C109 C108 C107 121.9(14) . . ?
C509 C108 C107 118.6(13) . . ?
C109 C108 C511 119.9(12) . . ?
C509 C108 C511 119.9(12) . . ?
C107 C108 C511 118.1(12) . . ?
C107 C106 C505 115.7(10) . . ?
C106 C107 C108 118.8(12) . . ?
C510 C505 C106 125.2(12) . . ?
C110 C505 C106 127.2(12) . . ?
C505 C510 C509 119.1(15) . . ?
C108 C509 C510 118.5(14) . . ?
O10 Fe1 O3 90.89(11) . . ?
O10 Fe1 O9 80.46(11) . . ?
O3 Fe1 O9 166.13(12) . . ?
O10 Fe1 O2 111.96(12) . . ?
O3 Fe1 O2 76.91(10) . . ?
O9 Fe1 O2 96.19(10) . . ?
O10 Fe1 N2 102.11(13) . . ?
O3 Fe1 N2 83.34(12) . . ?
O9 Fe1 N2 108.96(13) . . ?
O2 Fe1 N2 140.50(12) . . ?
O10 Fe1 O4 153.42(11) . . ?
O3 Fe1 O4 115.41(11) . . ?
O9 Fe1 O4 74.38(11) . . ?
O2 Fe1 O4 79.58(11) . . ?
N2 Fe1 O4 78.60(12) . . ?
O6 Fe2 O9 99.79(12) . . ?
O6 Fe2 O8 100.34(12) . . ?
O9 Fe2 O8 88.43(11) . . ?
O6 Fe2 O7 102.08(12) . . ?
O9 Fe2 O7 156.28(11) . . ?
O8 Fe2 O7 78.75(11) . . ?
O6 Fe2 O5 81.28(11) . . ?
O9 Fe2 O5 103.99(11) . . ?
O8 Fe2 O5 167.09(12) . . ?
O7 Fe2 O5 88.37(11) . . ?
O6 Fe2 O4 151.40(11) . . ?
O9 Fe2 O4 73.82(11) . . ?
O8 Fe2 O4 107.20(11) . . ?
O7 Fe2 O4 90.87(11) . . ?
O5 Fe2 O4 73.63(10) . . ?
O1 Fe3 O11 113.15(12) . . ?
O1 Fe3 O14 95.69(12) . . ?
O11 Fe3 O14 86.62(12) . . ?
O1 Fe3 O3 94.87(11) . . ?
O11 Fe3 O3 89.33(11) . . ?
O14 Fe3 O3 169.44(11) . . ?
O1 Fe3 N1 89.76(13) . . ?
O11 Fe3 N1 156.89(12) . . ?
O14 Fe3 N1 88.15(13) . . ?
O3 Fe3 N1 91.79(12) . . ?
O1 Fe3 O2 165.42(12) . . ?
O11 Fe3 O2 77.82(11) . . ?
O14 Fe3 O2 94.49(11) . . ?
O3 Fe3 O2 75.11(10) . . ?
N1 Fe3 O2 80.17(12) . . ?
O12 Fe4 O5 110.57(12) . . ?
O12 Fe4 O13 91.97(12) . . ?
O5 Fe4 O13 100.09(11) . . ?
O12 Fe4 O4 100.78(12) . . ?
O5 Fe4 O4 78.63(11) . . ?
O13 Fe4 O4 166.83(12) . . ?
O12 Fe4 O11 81.38(11) . . ?
O5 Fe4 O11 164.01(11) . . ?
O13 Fe4 O11 89.75(11) . . ?
O4 Fe4 O11 88.90(10) . . ?
O12 Fe4 O2 156.33(11) . . ?
O5 Fe4 O2 92.76(11) . . ?
O13 Fe4 O2 87.69(11) . . ?
O4 Fe4 O2 79.31(11) . . ?
O11 Fe4 O2 74.95(10) . . ?
C14 O2 Fe1 120.0(2) . . ?
C14 O2 Fe3 109.9(2) . . ?
Fe1 O2 Fe3 101.15(11) . . ?
C14 O2 Fe4 124.3(2) . . ?
Fe1 O2 Fe4 100.17(12) . . ?
Fe3 O2 Fe4 96.97(11) . . ?
C45 O5 Fe4 138.7(2) . . ?
C45 O5 Fe2 111.1(2) . . ?
Fe4 O5 Fe2 108.27(12) . . ?
C15 O3 Fe1 116.3(2) . . ?
C15 O3 Fe3 137.8(2) . . ?
Fe1 O3 Fe3 104.51(12) . . ?
C29 O4 Fe4 120.5(2) . . ?
C29 O4 Fe1 112.1(2) . . ?
Fe4 O4 Fe1 99.63(12) . . ?
C29 O4 Fe2 121.5(2) . . ?
Fe4 O4 Fe2 99.41(11) . . ?
Fe1 O4 Fe2 99.91(11) . . ?
C73 O9 Fe2 135.3(2) . . ?
C73 O9 Fe1 112.8(2) . . ?
Fe2 O9 Fe1 110.95(13) . . ?
C72 O10 Fe1 116.4(3) . . ?
C60 O11 Fe3 128.5(2) . . ?
C60 O11 Fe4 107.2(2) . . ?
Fe3 O11 Fe4 102.63(12) . . ?
C1 O1 Fe3 129.8(3) . . ?
C30 O8 Fe2 115.1(3) . . ?
C31 O7 Fe2 114.8(3) . . ?
C44 O6 Fe2 116.0(2) . . ?
C58 O13 Fe4 129.0(3) . . ?
C61 O12 Fe4 113.7(3) . . ?
C58 O14 Fe3 128.2(3) . . ?
C7 N1 C13 121.3(4) . . ?
C7 N1 Fe3 125.9(3) . . ?
C13 N1 Fe3 112.4(3) . . ?
O10 C72 C73 115.1(4) . . ?
O10 C72 C75 124.4(4) . . ?
C73 C72 C75 120.5(4) . . ?
C21 N2 C28 123.3(4) . . ?
C21 N2 Fe1 124.4(3) . . ?
C28 N2 Fe1 112.0(2) . . ?
O6 C44 C49 123.9(4) . . ?
O6 C44 C45 116.9(3) . . ?
C49 C44 C45 119.1(4) . . ?
C45 C46 C47 119.2(4) . . ?
C77 C74 C73 119.7(4) . . ?
O7 C31 C35 124.8(4) . . ?
O7 C31 C30 114.9(4) . . ?
C35 C31 C30 120.3(4) . . ?
C64 C63 C60 119.8(4) . . ?
C15 C20 C19 118.5(4) . . ?
C15 C20 C21 122.6(4) . . ?
C19 C20 C21 119.0(4) . . ?
O5 C45 C46 123.0(4) . . ?
O5 C45 C44 114.6(3) . . ?
C46 C45 C44 122.4(4) . . ?
O9 C73 C74 124.9(4) . . ?
O9 C73 C72 114.2(3) . . ?
C74 C73 C72 120.9(4) . . ?
C19 C18 C17 119.0(4) . . ?
O12 C61 C62 124.0(4) . . ?
O12 C61 C60 115.6(4) . . ?
C62 C61 C60 120.4(4) . . ?
C9 C8 C10 118.8(5) . . ?
C9 C8 C7 123.1(4) . . ?
C10 C8 C7 118.1(4) . . ?
C76 C75 C72 117.2(4) . . ?
C76 C75 C78 121.9(4) . . ?
C72 C75 C78 120.9(4) . . ?
C47 C48 C49 124.4(4) . . ?
O8 C30 C32 123.8(4) . . ?
O8 C30 C31 116.1(4) . . ?
C32 C30 C31 120.1(4) . . ?
O13 C58 O14 124.0(4) . . ?
O13 C58 C59 116.7(4) . . ?
O14 C58 C59 119.3(4) . . ?
N2 C21 C20 121.1(4) . . ?
N2 C21 C22 122.1(4) . . ?
C20 C21 C22 116.8(3) . . ?
O11 C60 C63 123.1(4) . . ?
O11 C60 C61 115.9(3) . . ?
C63 C60 C61 121.0(4) . . ?
O2 C14 C13 108.7(3) . . ?
C55 C54 C57 106.7(4) . . ?
C55 C54 C47 111.8(4) . . ?
C57 C54 C47 112.1(4) . . ?
C55 C54 C56 109.2(4) . . ?
C57 C54 C56 108.9(4) . . ?
C47 C54 C56 108.1(4) . . ?
C74 C77 C76 118.8(4) . . ?
C74 C77 C81 121.9(4) . . ?
C76 C77 C81 119.3(4) . . ?
C23 C22 C27 119.8(4) . . ?
C23 C22 C21 119.5(4) . . ?
C27 C22 C21 120.6(4) . . ?
C44 C49 C48 116.8(4) . . ?
C44 C49 C50 120.9(4) . . ?
C48 C49 C50 122.3(4) . . ?
O3 C15 C16 120.2(4) . . ?
O3 C15 C20 120.6(4) . . ?
C16 C15 C20 119.1(4) . . ?
C15 C16 C17 121.2(4) . . ?
N2 C28 C29 105.7(3) . . ?
O1 C1 C6 123.4(4) . . ?
O1 C1 C2 117.8(4) . . ?
C6 C1 C2 118.9(4) . . ?
C34 C35 C31 116.2(4) . . ?
C34 C35 C40 122.6(4) . . ?
C31 C35 C40 121.2(4) . . ?
C61 C62 C65 117.3(4) . . ?
C61 C62 C69 121.0(4) . . ?
C65 C62 C69 121.6(4) . . ?
C52 C50 C53 108.5(4) . . ?
C52 C50 C49 109.8(4) . . ?
C53 C50 C49 112.0(3) . . ?
C52 C50 C51 109.1(4) . . ?
C53 C50 C51 108.2(4) . . ?
C49 C50 C51 109.2(4) . . ?
C11 C10 C8 120.9(5) . . ?
C48 C47 C46 118.0(4) . . ?
C48 C47 C54 123.2(4) . . ?
C46 C47 C54 118.7(4) . . ?
C32 C33 C34 119.4(4) . . ?
C32 C33 C36 123.6(4) . . ?
C34 C33 C36 117.0(4) . . ?
C26 C27 C22 119.2(4) . . ?
C33 C32 C30 119.9(4) . . ?
C41 C40 C43 107.3(4) . . ?
C41 C40 C35 110.8(4) . . ?
C43 C40 C35 112.0(4) . . ?
C41 C40 C42 109.7(4) . . ?
C43 C40 C42 108.6(4) . . ?
C35 C40 C42 108.5(4) . . ?
C35 C34 C33 124.1(4) . . ?
C38 C36 C33 108.4(4) . . ?
C38 C36 C37 108.5(4) . . ?
C33 C36 C37 111.8(4) . . ?
C38 C36 C39 109.5(5) . . ?
C33 C36 C39 109.5(4) . . ?
C37 C36 C39 109.1(4) . . ?
O4 C29 C28 109.0(3) . . ?
C63 C64 C65 118.8(4) . . ?
C63 C64 C66 123.7(4) . . ?
C65 C64 C66 117.6(4) . . ?
C24 C23 C22 119.8(4) . . ?
C568 C66 C67 90.0(9) . . ?
C568 C66 C567 107.2(9) . . ?
C568 C66 C598 119.5(11) . . ?
C67 C66 C598 106.1(10) . . ?
C567 C66 C598 97.4(11) . . ?
C67 C66 C68 108.2(7) . . ?
C567 C66 C68 125.4(8) . . ?
C598 C66 C68 109.8(9) . . ?
C568 C66 C64 113.2(7) . . ?
C67 C66 C64 113.8(6) . . ?
C567 C66 C64 104.9(7) . . ?
C598 C66 C64 112.1(6) . . ?
C68 C66 C64 106.8(5) . . ?
C568 C66 C98 111.5(11) . . ?
C67 C66 C98 117.1(9) . . ?
C567 C66 C98 109.8(10) . . ?
C68 C66 C98 99.5(8) . . ?
C64 C66 C98 110.0(6) . . ?
C1 C6 C5 118.6(4) . . ?
C1 C6 C7 123.8(4) . . ?
C5 C6 C7 117.5(4) . . ?
N1 C7 C6 122.0(4) . . ?
N1 C7 C8 119.4(4) . . ?
C6 C7 C8 118.5(4) . . ?
C62 C65 C64 122.8(4) . . ?
C18 C19 C20 121.9(4) . . ?
C16 C17 C18 120.2(4) . . ?
C25 C26 C27 121.1(4) . . ?
C24 C25 C26 119.2(4) . . ?
C25 C24 C23 120.9(4) . . ?
C3 C2 C1 120.0(5) . . ?
C75 C76 C77 122.8(4) . . ?
N1 C13 C14 108.4(3) . . ?
C80 C78 C75 109.5(4) . . ?
C80 C78 C95 108.4(4) . . ?
C75 C78 C95 111.9(4) . . ?
C80 C78 C79 109.3(4) . . ?
C75 C78 C79 109.2(4) . . ?
C95 C78 C79 108.5(4) . . ?
C4 C3 C2 121.9(4) . . ?
C582 C81 C596 105.9(10) . . ?
C582 C81 C503 120.2(7) . . ?
C596 C81 C503 85.1(10) . . ?
C582 C81 C83 107.8(8) . . ?
C596 C81 C83 106.4(10) . . ?
C582 C81 C96 93.6(7) . . ?
C503 C81 C96 108.6(6) . . ?
C83 C81 C96 129.9(7) . . ?
C582 C81 C77 114.6(6) . . ?
C596 C81 C77 115.5(9) . . ?
C503 C81 C77 112.0(4) . . ?
C83 C81 C77 106.1(5) . . ?
C96 C81 C77 104.7(5) . . ?
C596 C81 C82 120.3(9) . . ?
C503 C81 C82 111.1(5) . . ?
C83 C81 C82 95.0(6) . . ?
C96 C81 C82 109.9(6) . . ?
C77 C81 C82 110.3(5) . . ?
C4 C5 C6 120.9(5) . . ?
C71 C69 C62 108.9(4) . . ?
C71 C69 C70 110.7(4) . . ?
C62 C69 C70 109.6(4) . . ?
C71 C69 C97 108.4(4) . . ?
C62 C69 C97 111.4(4) . . ?
C70 C69 C97 107.9(4) . . ?
C3 C4 C5 119.7(5) . . ?
C99 C9 C8 121.1(7) . . ?
C8 C9 C599 118.7(9) . . ?
C10 C11 C12 119.7(5) . . ?
C599 C12 C11 120.3(9) . . ?
C11 C12 C99 118.8(7) . . ?
C87 C88 C100 129.3(11) . . ?
C100 C88 C187 109.1(10) . . ?
C87 C88 C89 111.7(11) . . ?
C100 C88 C89 119.0(5) . . ?
C187 C88 C89 131.9(10) . . ?
C84 C85 C86 121.9(11) . . ?
C88 C87 C86 112.4(12) . . ?
C87 C86 C85 121.5(11) . . ?
C186 C185 C84 107.1(16) . . ?
C185 C186 C187 125.3(15) . . ?
C88 C187 C186 124.5(12) . . ?
C100 C84 C185 133.4(14) . . ?
C100 C84 C85 114.3(9) . . ?
C92 C91 C90 117.1(5) . . ?
C92 C91 C103 121.0(5) . . ?
C90 C91 C103 121.9(5) . . ?
C92 C93 C102 120.7(6) . . ?
C101 C90 C91 121.7(6) . . ?
C93 C92 C91 121.1(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
C97 C69 1.539(7) . ?
C95 C78 1.544(6) . ?
C99 C9 1.343(13) . ?
C99 C12 1.427(15) . ?
C599 C12 1.365(19) . ?
C599 C9 1.435(16) . ?
C100 C84 1.373(9) . ?
C100 C88 1.388(8) . ?
C101 C102 1.359(8) . ?
C101 C90 1.369(8) . ?
C102 C93 1.383(8) . ?
C103 C91 1.469(8) . ?
C110 C505 1.400(10) . ?
C110 C109 1.410(9) . ?
C109 C108 1.391(10) . ?
C108 C509 1.390(9) . ?
C108 C107 1.414(8) . ?
C108 C511 1.529(9) . ?
C106 C107 1.392(8) . ?
C106 C505 1.416(11) . ?
C505 C510 1.268(18) . ?
C510 C509 1.402(9) . ?
Fe1 O10 1.895(3) . ?
Fe1 O3 2.009(3) . ?
Fe1 O9 2.008(3) . ?
Fe1 O2 2.051(3) . ?
Fe1 N2 2.083(3) . ?
Fe1 O4 2.131(3) . ?
Fe2 O6 1.893(3) . ?
Fe2 O9 1.990(3) . ?
Fe2 O8 2.008(3) . ?
Fe2 O7 2.030(3) . ?
Fe2 O5 2.056(3) . ?
Fe2 O4 2.172(3) . ?
Fe3 O1 1.851(3) . ?
Fe3 O11 1.975(3) . ?
Fe3 O14 2.038(3) . ?
Fe3 O3 2.044(3) . ?
Fe3 N1 2.088(4) . ?
Fe3 O2 2.098(3) . ?
Fe4 O12 1.881(3) . ?
Fe4 O5 1.932(3) . ?
Fe4 O13 2.009(3) . ?
Fe4 O4 2.065(3) . ?
Fe4 O11 2.079(3) . ?
Fe4 O2 2.129(3) . ?
O2 C14 1.442(5) . ?
O5 C45 1.360(4) . ?
O3 C15 1.350(5) . ?
O4 C29 1.421(5) . ?
O9 C73 1.350(5) . ?
O10 C72 1.343(5) . ?
O11 C60 1.357(5) . ?
O1 C1 1.330(5) . ?
O8 C30 1.288(5) . ?
O7 C31 1.292(5) . ?
O6 C44 1.343(5) . ?
O13 C58 1.263(5) . ?
O12 C61 1.354(5) . ?
O14 C58 1.260(5) . ?
N1 C7 1.292(5) . ?
N1 C13 1.475(5) . ?
C72 C73 1.400(6) . ?
C72 C75 1.396(6) . ?
N2 C21 1.287(5) . ?
N2 C28 1.461(5) . ?
C44 C49 1.402(5) . ?
C44 C45 1.399(6) . ?
C46 C45 1.378(5) . ?
C46 C47 1.395(6) . ?
C74 C77 1.373(6) . ?
C74 C73 1.390(5) . ?
C31 C35 1.425(6) . ?
C31 C30 1.451(6) . ?
C63 C64 1.379(6) . ?
C63 C60 1.381(6) . ?
C20 C15 1.402(6) . ?
C20 C19 1.404(5) . ?
C20 C21 1.469(6) . ?
C18 C19 1.369(6) . ?
C18 C17 1.387(6) . ?
C61 C62 1.390(6) . ?
C61 C60 1.408(6) . ?
C8 C9 1.382(6) . ?
C8 C10 1.395(6) . ?
C8 C7 1.485(6) . ?
C75 C76 1.390(6) . ?
C75 C78 1.537(6) . ?
C48 C47 1.375(6) . ?
C48 C49 1.397(5) . ?
C30 C32 1.399(6) . ?
C58 C59 1.500(6) . ?
C21 C22 1.494(6) . ?
C14 C13 1.514(6) . ?
C54 C55 1.512(7) . ?
C54 C57 1.527(6) . ?
C54 C47 1.529(5) . ?
C54 C56 1.541(7) . ?
C77 C76 1.407(6) . ?
C77 C81 1.542(6) . ?
C22 C23 1.389(6) . ?
C22 C27 1.386(6) . ?
C49 C50 1.529(5) . ?
C15 C16 1.384(6) . ?
C16 C17 1.382(6) . ?
C28 C29 1.527(5) . ?
C1 C6 1.405(6) . ?
C1 C2 1.407(6) . ?
C35 C34 1.367(6) . ?
C35 C40 1.526(6) . ?
C62 C65 1.395(6) . ?
C62 C69 1.535(6) . ?
C50 C52 1.520(6) . ?
C50 C53 1.526(6) . ?
C50 C51 1.535(6) . ?
C10 C11 1.372(7) . ?
C33 C32 1.356(6) . ?
C33 C34 1.440(6) . ?
C33 C36 1.530(6) . ?
C27 C26 1.393(6) . ?
C40 C41 1.524(6) . ?
C40 C43 1.527(6) . ?
C40 C42 1.537(6) . ?
C36 C38 1.523(7) . ?
C36 C37 1.528(7) . ?
C36 C39 1.539(7) . ?
C64 C65 1.404(6) . ?
C64 C66 1.535(6) . ?
C23 C24 1.375(6) . ?
C66 C568 1.479(12) . ?
C66 C67 1.466(10) . ?
C66 C567 1.571(11) . ?
C66 C598 1.504(14) . ?
C66 C68 1.568(8) . ?
C66 C98 1.590(13) . ?
C6 C5 1.413(6) . ?
C6 C7 1.468(6) . ?
C26 C25 1.369(7) . ?
C25 C24 1.381(7) . ?
C71 C69 1.521(7) . ?
C2 C3 1.373(7) . ?
C78 C80 1.505(7) . ?
C78 C79 1.535(7) . ?
C3 C4 1.354(7) . ?
C81 C582 1.429(14) . ?
C81 C596 1.411(18) . ?
C81 C503 1.484(6) . ?
C81 C83 1.588(9) . ?
C81 C96 1.567(10) . ?
C81 C82 1.580(11) . ?
C5 C4 1.376(7) . ?
C69 C70 1.520(7) . ?
C11 C12 1.376(8) . ?
C88 C87 1.299(13) . ?
C88 C187 1.443(11) . ?
C88 C89 1.524(9) . ?
C85 C84 1.412(14) . ?
C85 C86 1.422(18) . ?
C87 C86 1.420(18) . ?
C185 C186 1.34(2) . ?
C185 C84 1.357(14) . ?
C186 C187 1.42(2) . ?
C91 C92 1.388(7) . ?
C91 C90 1.383(7) . ?
C93 C92 1.363(8) . ?
