# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2010

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Lawrence Que'
_publ_contact_author_email       LARRYQUE@UMN.EDU

_publ_section_title              
;
Oxidative Decarboxylation of ?-Hydroxy Acids by a
Functional Model of the Nonheme Iron Oxygenase, CloR
;
loop_
_publ_author_name
'Lawrence Que'
'Tapan K Paine'
'Sayantan Paria'

# Attachment 'Fe-Mandelate.cif'

data_04323n
_database_code_depnum_ccdc_archive 'CCDC 701933'
#TrackingRef 'Fe-Mandelate.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            04323
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H31 N4 O3 Fe, B C24 H20'
_chemical_formula_sum            'C53 H51 B Fe N4 O3'
_chemical_formula_weight         858.64

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   18.3459(17)
_cell_length_b                   20.4138(19)
_cell_length_c                   26.054(2)
_cell_angle_alpha                78.286(2)
_cell_angle_beta                 76.716(2)
_cell_angle_gamma                74.207(2)
_cell_volume                     9034.6(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4028
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      27.45

_exptl_crystal_description       Rod
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3616
_exptl_absorpt_coefficient_mu    0.382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8469
_exptl_absorpt_correction_T_max  0.9628
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Siemens SMART Platform CCD'
_diffrn_measurement_method       'area detector, omega scans per phi'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            87092
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         0.81
_diffrn_reflns_theta_max         25.03
_reflns_number_total             31797
_reflns_number_gt                22385
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART, Bruker'
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+8.7957P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         31797
_refine_ls_number_parameters     2251
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0607
_refine_ls_wR_factor_ref         0.1286
_refine_ls_wR_factor_gt          0.1171
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.34834(2) -0.01480(2) 0.828721(17) 0.02715(11) Uani 1 1 d . . .
O1 O 0.30347(12) 0.05836(10) 0.77189(8) 0.0293(5) Uani 1 1 d . . .
O2 O 0.20828(13) 0.10146(12) 0.72627(9) 0.0429(6) Uani 1 1 d . . .
O3 O 0.25968(12) -0.05537(12) 0.81166(9) 0.0314(5) Uani 1 1 d . . .
H03 H 0.272(2) -0.092(2) 0.7983(16) 0.066(14) Uiso 1 1 d . . .
N1 N 0.37038(16) -0.09802(14) 0.89447(11) 0.0374(7) Uani 1 1 d . . .
N2 N 0.26614(15) 0.02285(14) 0.90144(10) 0.0325(6) Uani 1 1 d . . .
N3 N 0.44652(15) 0.00952(14) 0.85107(11) 0.0336(6) Uani 1 1 d . . .
N4 N 0.44586(15) -0.09339(13) 0.78654(11) 0.0343(6) Uani 1 1 d . . .
C1 C 0.2946(2) -0.10087(18) 0.92849(14) 0.0437(9) Uani 1 1 d . . .
H1A H 0.3019 -0.1314 0.9626 0.052 Uiso 1 1 calc R . .
H1B H 0.2650 -0.1201 0.9104 0.052 Uiso 1 1 calc R . .
C2 C 0.25070(19) -0.03008(19) 0.93938(13) 0.0387(8) Uani 1 1 d . . .
C3 C 0.1966(2) -0.0201(2) 0.98553(15) 0.0556(11) Uani 1 1 d . . .
H3 H 0.1871 -0.0581 1.0118 0.067 Uiso 1 1 calc R . .
C4 C 0.1567(2) 0.0461(2) 0.99255(17) 0.0595(12) Uani 1 1 d . . .
H4 H 0.1182 0.0542 1.0234 0.071 Uiso 1 1 calc R . .
C5 C 0.1727(2) 0.0998(2) 0.95504(16) 0.0511(10) Uani 1 1 d . . .
H5 H 0.1460 0.1457 0.9599 0.061 Uiso 1 1 calc R . .
C6 C 0.22806(19) 0.08739(19) 0.90977(14) 0.0388(8) Uani 1 1 d . . .
C7 C 0.2480(2) 0.14554(18) 0.86855(15) 0.0502(10) Uani 1 1 d . . .
H7A H 0.3042 0.1384 0.8590 0.075 Uiso 1 1 calc R . .
H7B H 0.2258 0.1890 0.8829 0.075 Uiso 1 1 calc R . .
H7C H 0.2271 0.1473 0.8368 0.075 Uiso 1 1 calc R . .
C8 C 0.4211(2) -0.0823(2) 0.92463(14) 0.0474(10) Uani 1 1 d . . .
H8A H 0.4543 -0.1260 0.9389 0.057 Uiso 1 1 calc R . .
H8B H 0.3886 -0.0604 0.9554 0.057 Uiso 1 1 calc R . .
C9 C 0.47192(19) -0.03554(18) 0.89246(13) 0.0368(8) Uani 1 1 d . . .
C10 C 0.5398(2) -0.0376(2) 0.90802(16) 0.0485(10) Uani 1 1 d . . .
H10 H 0.5568 -0.0707 0.9368 0.058 Uiso 1 1 calc R . .
C11 C 0.5821(2) 0.0090(2) 0.88130(17) 0.0543(11) Uani 1 1 d . . .
H11 H 0.6282 0.0094 0.8919 0.065 Uiso 1 1 calc R . .
C12 C 0.5573(2) 0.0553(2) 0.83892(16) 0.0476(10) Uani 1 1 d . . .
H12 H 0.5865 0.0874 0.8196 0.057 Uiso 1 1 calc R . .
C13 C 0.48918(19) 0.05445(18) 0.82459(14) 0.0388(8) Uani 1 1 d . . .
C14 C 0.4604(2) 0.1057(2) 0.77951(17) 0.0632(12) Uani 1 1 d . . .
H14A H 0.4165 0.0940 0.7712 0.095 Uiso 0.50 1 calc PR . .
H14B H 0.5018 0.1049 0.7480 0.095 Uiso 0.50 1 calc PR . .
H14C H 0.4442 0.1519 0.7898 0.095 Uiso 0.50 1 calc PR . .
H14D H 0.4918 0.1399 0.7682 0.095 Uiso 0.50 1 calc PR . .
H14E H 0.4066 0.1289 0.7913 0.095 Uiso 0.50 1 calc PR . .
H14F H 0.4641 0.0820 0.7496 0.095 Uiso 0.50 1 calc PR . .
C15 C 0.4079(2) -0.16124(18) 0.87032(15) 0.0464(9) Uani 1 1 d . . .
H15A H 0.3691 -0.1773 0.8584 0.056 Uiso 1 1 calc R . .
H15B H 0.4309 -0.1980 0.8971 0.056 Uiso 1 1 calc R . .
C16 C 0.4696(2) -0.14681(17) 0.82352(14) 0.0402(9) Uani 1 1 d . . .
C17 C 0.5449(2) -0.1855(2) 0.81814(16) 0.0557(11) Uani 1 1 d . . .
H17 H 0.5602 -0.2229 0.8448 0.067 Uiso 1 1 calc R . .
C18 C 0.5974(2) -0.1688(2) 0.77324(16) 0.0555(11) Uani 1 1 d . . .
H18 H 0.6500 -0.1929 0.7695 0.067 Uiso 1 1 calc R . .
C19 C 0.5722(2) -0.1169(2) 0.73423(16) 0.0489(10) Uani 1 1 d . . .
H19 H 0.6070 -0.1059 0.7024 0.059 Uiso 1 1 calc R . .
C20 C 0.4957(2) -0.08042(17) 0.74147(14) 0.0388(8) Uani 1 1 d . . .
C21 C 0.4658(2) -0.0263(2) 0.69786(15) 0.0615(12) Uani 1 1 d . . .
H21A H 0.4205 0.0067 0.7134 0.092 Uiso 0.50 1 calc PR . .
H21B H 0.4514 -0.0482 0.6727 0.092 Uiso 0.50 1 calc PR . .
H21C H 0.5060 -0.0022 0.6790 0.092 Uiso 0.50 1 calc PR . .
H21D H 0.4981 -0.0358 0.6633 0.092 Uiso 0.50 1 calc PR . .
H21E H 0.4672 0.0191 0.7040 0.092 Uiso 0.50 1 calc PR . .
H21F H 0.4126 -0.0269 0.6978 0.092 Uiso 0.50 1 calc PR . .
C22 C 0.24099(18) 0.05690(16) 0.75918(12) 0.0301(7) Uani 1 1 d . . .
C23 C 0.20405(17) -0.00267(15) 0.78664(13) 0.0302(7) Uani 1 1 d . . .
H23 H 0.1893 -0.0216 0.7591 0.036 Uiso 1 1 calc R . .
C24 C 0.13206(18) 0.01922(17) 0.82850(14) 0.0353(8) Uani 1 1 d . . .
C25 C 0.1094(2) -0.02985(19) 0.86939(16) 0.0529(11) Uani 1 1 d . . .
H25 H 0.1377 -0.0764 0.8698 0.063 Uiso 1 1 calc R . .
C26 C 0.0470(2) -0.0137(2) 0.90965(18) 0.0632(12) Uani 1 1 d . . .
H26 H 0.0330 -0.0490 0.9371 0.076 Uiso 1 1 calc R . .
C27 C 0.0054(2) 0.0523(2) 0.91028(18) 0.0593(11) Uani 1 1 d . . .
H27 H -0.0376 0.0639 0.9379 0.071 Uiso 1 1 calc R . .
C28 C 0.0272(2) 0.1018(2) 0.87009(19) 0.0708(13) Uani 1 1 d . . .
H28 H -0.0012 0.1483 0.8702 0.085 Uiso 1 1 calc R . .
C29 C 0.0894(2) 0.0859(2) 0.82930(17) 0.0562(11) Uani 1 1 d . . .
H29 H 0.1027 0.1213 0.8017 0.067 Uiso 1 1 calc R . .
Fe2 Fe 0.14491(3) 0.31440(2) 0.677980(17) 0.02783(11) Uani 1 1 d . . .
O4 O 0.19121(12) 0.34626(10) 0.72915(8) 0.0308(5) Uani 1 1 d . . .
O5 O 0.28522(13) 0.32722(12) 0.77478(10) 0.0436(6) Uani 1 1 d . . .
O6 O 0.23319(12) 0.22494(12) 0.70145(9) 0.0328(5) Uani 1 1 d . . .
H06 H 0.227(2) 0.183(2) 0.7119(15) 0.060(13) Uiso 1 1 d . . .
N5 N 0.12838(16) 0.26156(13) 0.61839(10) 0.0336(6) Uani 1 1 d . . .
N7 N 0.04573(14) 0.38947(13) 0.65187(10) 0.0304(6) Uani 1 1 d . . .
N6 N 0.05402(16) 0.25811(14) 0.72487(11) 0.0381(7) Uani 1 1 d . . .
N8 N 0.22499(15) 0.34425(14) 0.60277(10) 0.0338(6) Uani 1 1 d . . .
C30 C 0.0944(2) 0.20313(17) 0.64587(14) 0.0446(9) Uani 1 1 d . . .
H30A H 0.1360 0.1632 0.6557 0.053 Uiso 1 1 calc R . .
H30B H 0.0691 0.1899 0.6211 0.053 Uiso 1 1 calc R . .
C31 C 0.0364(2) 0.21997(19) 0.69507(15) 0.0470(10) Uani 1 1 d . . .
C32 C -0.0291(3) 0.1945(3) 0.7099(2) 0.0822(16) Uani 1 1 d . . .
H32 H -0.0401 0.1678 0.6880 0.099 Uiso 1 1 calc R . .
C33 C -0.0780(3) 0.2084(4) 0.7572(3) 0.112(2) Uani 1 1 d . . .
H33 H -0.1239 0.1924 0.7680 0.135 Uiso 1 1 calc R . .
C34 C -0.0596(3) 0.2457(3) 0.7882(2) 0.0819(16) Uani 1 1 d . . .
H34 H -0.0927 0.2551 0.8211 0.098 Uiso 1 1 calc R . .
C35 C 0.0070(2) 0.2700(2) 0.77218(16) 0.0503(10) Uani 1 1 d . . .
C36 C 0.0293(3) 0.3080(2) 0.80676(17) 0.0684(13) Uani 1 1 d . . .
H36A H 0.0581 0.3409 0.7845 0.103 Uiso 0.50 1 calc PR . .
H36B H 0.0617 0.2753 0.8303 0.103 Uiso 0.50 1 calc PR . .
H36C H -0.0172 0.3329 0.8283 0.103 Uiso 0.50 1 calc PR . .
H36D H 0.0103 0.2919 0.8443 0.103 Uiso 0.50 1 calc PR . .
H36E H 0.0067 0.3574 0.7984 0.103 Uiso 0.50 1 calc PR . .
H36F H 0.0856 0.2998 0.8004 0.103 Uiso 0.50 1 calc PR . .
C37 C 0.0763(2) 0.31261(17) 0.58551(13) 0.0367(8) Uani 1 1 d . . .
H37A H 0.0474 0.2880 0.5713 0.044 Uiso 1 1 calc R . .
H37B H 0.1079 0.3356 0.5548 0.044 Uiso 1 1 calc R . .
C38 C 0.01951(19) 0.36680(16) 0.61572(13) 0.0334(8) Uani 1 1 d . . .
C39 C -0.0534(2) 0.39416(18) 0.60432(14) 0.0420(9) Uani 1 1 d . . .
H39 H -0.0704 0.3769 0.5791 0.050 Uiso 1 1 calc R . .
C40 C -0.1013(2) 0.4471(2) 0.63024(15) 0.0469(10) Uani 1 1 d . . .
H40 H -0.1523 0.4661 0.6237 0.056 Uiso 1 1 calc R . .
C41 C -0.07452(19) 0.47203(19) 0.66572(14) 0.0429(9) Uani 1 1 d . . .
H41 H -0.1065 0.5092 0.6832 0.052 Uiso 1 1 calc R . .
C42 C -0.00063(19) 0.44272(17) 0.67600(13) 0.0356(8) Uani 1 1 d . . .
C43 C 0.0306(2) 0.47082(19) 0.71272(15) 0.0466(9) Uani 1 1 d . . .
H43A H 0.0755 0.4368 0.7238 0.070 Uiso 1 1 calc R . .
H43B H -0.0092 0.4809 0.7442 0.070 Uiso 1 1 calc R . .
H43C H 0.0459 0.5132 0.6943 0.070 Uiso 1 1 calc R . .
C44 C 0.2055(2) 0.23832(17) 0.58601(13) 0.0403(9) Uani 1 1 d . . .
H44A H 0.1999 0.2241 0.5533 0.048 Uiso 1 1 calc R . .
H44B H 0.2356 0.1979 0.6066 0.048 Uiso 1 1 calc R . .
C45 C 0.2482(2) 0.29498(18) 0.57096(13) 0.0376(8) Uani 1 1 d . . .
C46 C 0.3077(2) 0.2954(2) 0.52767(15) 0.0516(10) Uani 1 1 d . . .
H46 H 0.3236 0.2595 0.5065 0.062 Uiso 1 1 calc R . .
C47 C 0.3437(2) 0.3492(2) 0.51587(16) 0.0574(11) Uani 1 1 d . . .
H47 H 0.3857 0.3502 0.4868 0.069 Uiso 1 1 calc R . .
C48 C 0.3185(2) 0.4013(2) 0.54640(14) 0.0486(10) Uani 1 1 d . . .
H48 H 0.3416 0.4394 0.5377 0.058 Uiso 1 1 calc R . .
C49 C 0.25936(19) 0.39802(18) 0.58971(13) 0.0369(8) Uani 1 1 d . . .
C50 C 0.2290(2) 0.45428(19) 0.62324(14) 0.0491(10) Uani 1 1 d . . .
H50A H 0.2204 0.4342 0.6610 0.074 Uiso 0.50 1 calc PR . .
H50B H 0.1803 0.4830 0.6139 0.074 Uiso 0.50 1 calc PR . .
H50C H 0.2665 0.4826 0.6169 0.074 Uiso 0.50 1 calc PR . .
H50D H 0.2244 0.4990 0.6002 0.074 Uiso 0.50 1 calc PR . .
H50E H 0.2645 0.4502 0.6473 0.074 Uiso 0.50 1 calc PR . .
H50F H 0.1783 0.4506 0.6443 0.074 Uiso 0.50 1 calc PR . .
C51 C 0.25268(18) 0.30989(16) 0.74464(12) 0.0310(7) Uani 1 1 d . . .
C52 C 0.28921(17) 0.24125(16) 0.72416(13) 0.0302(7) Uani 1 1 d . . .
H52 H 0.3017 0.2048 0.7550 0.036 Uiso 1 1 calc R . .
C53 C 0.36200(18) 0.24171(17) 0.68249(13) 0.0341(8) Uani 1 1 d . . .
C54 C 0.3961(2) 0.2965(2) 0.66690(16) 0.0533(10) Uani 1 1 d . . .
H54 H 0.3754 0.3361 0.6841 0.064 Uiso 1 1 calc R . .
C55 C 0.4603(2) 0.2948(3) 0.62634(18) 0.0708(13) Uani 1 1 d . . .
H55 H 0.4822 0.3337 0.6154 0.085 Uiso 1 1 calc R . .
C56 C 0.4922(2) 0.2374(3) 0.60213(18) 0.0717(14) Uani 1 1 d . . .
H56 H 0.5362 0.2361 0.5744 0.086 Uiso 1 1 calc R . .
C57 C 0.4599(3) 0.1818(3) 0.6182(2) 0.0800(16) Uani 1 1 d . . .
H57 H 0.4821 0.1415 0.6019 0.096 Uiso 1 1 calc R . .
C58 C 0.3950(2) 0.1840(2) 0.65805(18) 0.0614(12) Uani 1 1 d . . .
H58 H 0.3730 0.1451 0.6687 0.074 Uiso 1 1 calc R . .
Fe3 Fe 0.15971(3) 0.82672(2) 0.673150(17) 0.02757(11) Uani 1 1 d . . .
O7 O 0.20236(12) 0.85236(10) 0.72931(8) 0.0314(5) Uani 1 1 d . . .
O8 O 0.28946(13) 0.82519(11) 0.78184(9) 0.0422(6) Uani 1 1 d . . .
O9 O 0.24792(12) 0.73529(11) 0.69350(9) 0.0306(5) Uani 1 1 d . . .
H09 H 0.239(2) 0.693(2) 0.7030(14) 0.056(12) Uiso 1 1 d . . .
N9 N 0.13573(14) 0.78817(13) 0.60792(10) 0.0309(6) Uani 1 1 d . . .
N10 N 0.24203(14) 0.85963(13) 0.60001(10) 0.0308(6) Uani 1 1 d . . .
N11 N 0.05861(15) 0.91005(13) 0.65173(10) 0.0317(6) Uani 1 1 d . . .
N12 N 0.06395(15) 0.77304(13) 0.71599(10) 0.0330(6) Uani 1 1 d . . .
C59 C 0.21132(18) 0.76383(17) 0.57441(13) 0.0349(8) Uani 1 1 d . . .
H59A H 0.2038 0.7541 0.5405 0.042 Uiso 1 1 calc R . .
H59B H 0.2398 0.7206 0.5931 0.042 Uiso 1 1 calc R . .
C60 C 0.25733(18) 0.81794(17) 0.56277(13) 0.0342(8) Uani 1 1 d . . .
C61 C 0.3106(2) 0.8239(2) 0.51638(15) 0.0495(10) Uani 1 1 d . . .
H61 H 0.3195 0.7940 0.4909 0.059 Uiso 1 1 calc R . .
C62 C 0.3507(2) 0.8744(2) 0.50789(16) 0.0562(11) Uani 1 1 d . . .
H62 H 0.3888 0.8791 0.4767 0.067 Uiso 1 1 calc R . .
C63 C 0.3352(2) 0.91779(19) 0.54476(14) 0.0441(9) Uani 1 1 d . . .
H63 H 0.3618 0.9533 0.5389 0.053 Uiso 1 1 calc R . .
C64 C 0.28059(19) 0.90975(17) 0.59056(13) 0.0354(8) Uani 1 1 d . . .
C65 C 0.2609(2) 0.95745(19) 0.63107(15) 0.0525(10) Uani 1 1 d . . .
H65A H 0.2048 0.9717 0.6417 0.079 Uiso 0.50 1 calc PR . .
H65B H 0.2816 0.9981 0.6156 0.079 Uiso 0.50 1 calc PR . .
H65C H 0.2835 0.9337 0.6624 0.079 Uiso 0.50 1 calc PR . .
H65D H 0.3085 0.9640 0.6382 0.079 Uiso 0.50 1 calc PR . .
H65E H 0.2317 0.9376 0.6642 0.079 Uiso 0.50 1 calc PR . .
H65F H 0.2298 1.0020 0.6174 0.079 Uiso 0.50 1 calc PR . .
C66 C 0.08653(19) 0.84590(18) 0.57732(13) 0.0380(8) Uani 1 1 d . . .
H66A H 0.0557 0.8268 0.5601 0.046 Uiso 1 1 calc R . .
H66B H 0.1201 0.8699 0.5487 0.046 Uiso 1 1 calc R . .
C67 C 0.03304(18) 0.89709(17) 0.61095(13) 0.0329(8) Uani 1 1 d . . .
C68 C -0.03792(19) 0.93251(18) 0.59780(15) 0.0426(9) Uani 1 1 d . . .
H68 H -0.0547 0.9218 0.5693 0.051 Uiso 1 1 calc R . .
C69 C -0.0836(2) 0.98332(19) 0.62645(16) 0.0477(10) Uani 1 1 d . . .
H69 H -0.1323 1.0084 0.6181 0.057 Uiso 1 1 calc R . .
C70 C -0.05706(19) 0.99715(18) 0.66767(15) 0.0437(9) Uani 1 1 d . . .
H70 H -0.0877 1.0321 0.6879 0.052 Uiso 1 1 calc R . .
C71 C 0.01408(19) 0.96030(17) 0.67971(13) 0.0366(8) Uani 1 1 d . . .
C72 C 0.0437(2) 0.9759(2) 0.72362(16) 0.0570(11) Uani 1 1 d . . .
H72A H 0.0826 0.9358 0.7358 0.086 Uiso 0.50 1 calc PR . .
H72B H 0.0010 0.9866 0.7534 0.086 Uiso 0.50 1 calc PR . .
H72C H 0.0668 1.0156 0.7105 0.086 Uiso 0.50 1 calc PR . .
H72D H 0.0177 1.0228 0.7307 0.086 Uiso 0.50 1 calc PR . .
H72E H 0.0993 0.9721 0.7130 0.086 Uiso 0.50 1 calc PR . .
H72F H 0.0335 0.9431 0.7560 0.086 Uiso 0.50 1 calc PR . .
C73 C 0.0959(2) 0.73220(18) 0.63181(13) 0.0391(8) Uani 1 1 d . . .
H73A H 0.1340 0.6896 0.6424 0.047 Uiso 1 1 calc R . .
H73B H 0.0707 0.7229 0.6052 0.047 Uiso 1 1 calc R . .
C74 C 0.03660(19) 0.75196(17) 0.67975(13) 0.0353(8) Uani 1 1 d . . .
C75 C -0.0387(2) 0.74800(19) 0.68677(14) 0.0442(9) Uani 1 1 d . . .
H75 H -0.0561 0.7332 0.6604 0.053 Uiso 1 1 calc R . .
C76 C -0.0886(2) 0.7659(2) 0.73297(15) 0.0495(10) Uani 1 1 d . . .
H76 H -0.1416 0.7661 0.7379 0.059 Uiso 1 1 calc R . .
C77 C -0.0607(2) 0.7835(2) 0.77154(14) 0.0481(10) Uani 1 1 d . . .
H77 H -0.0939 0.7943 0.8040 0.058 Uiso 1 1 calc R . .
C78 C 0.0164(2) 0.78530(18) 0.76295(13) 0.0391(8) Uani 1 1 d . . .
C79 C 0.0507(2) 0.7982(2) 0.80575(15) 0.0576(11) Uani 1 1 d . . .
H79A H 0.0852 0.8291 0.7901 0.086 Uiso 0.50 1 calc PR . .
H79B H 0.0800 0.7544 0.8223 0.086 Uiso 0.50 1 calc PR . .
H79C H 0.0094 0.8194 0.8329 0.086 Uiso 0.50 1 calc PR . .
H79D H 0.0312 0.7729 0.8401 0.086 Uiso 0.50 1 calc PR . .
H79E H 0.0364 0.8476 0.8079 0.086 Uiso 0.50 1 calc PR . .
H79F H 0.1070 0.7826 0.7973 0.086 Uiso 0.50 1 calc PR . .
C80 C 0.26093(18) 0.81297(16) 0.74691(12) 0.0297(7) Uani 1 1 d . . .
C81 C 0.29857(17) 0.74583(16) 0.72369(13) 0.0293(7) Uani 1 1 d . . .
H81 H 0.3040 0.7071 0.7540 0.035 Uiso 1 1 calc R . .
C82 C 0.37847(18) 0.74565(15) 0.69007(14) 0.0329(8) Uani 1 1 d . . .
C83 C 0.3989(2) 0.72318(19) 0.64123(15) 0.0455(9) Uani 1 1 d . . .
H83 H 0.3618 0.7102 0.6278 0.055 Uiso 1 1 calc R . .
C84 C 0.4723(2) 0.7192(2) 0.61136(17) 0.0580(11) Uani 1 1 d . . .
H84 H 0.4844 0.7053 0.5771 0.070 Uiso 1 1 calc R . .
C85 C 0.5284(2) 0.7354(2) 0.63106(18) 0.0579(11) Uani 1 1 d . . .
H85 H 0.5794 0.7314 0.6112 0.069 Uiso 1 1 calc R . .
C86 C 0.5084(2) 0.7574(2) 0.68010(18) 0.0583(11) Uani 1 1 d . . .
H86 H 0.5462 0.7688 0.6940 0.070 Uiso 1 1 calc R . .
C87 C 0.4347(2) 0.76305(19) 0.70950(16) 0.0462(9) Uani 1 1 d . . .
H87 H 0.4220 0.7788 0.7431 0.055 Uiso 1 1 calc R . .
Fe4 Fe 0.34551(3) 0.48114(2) 0.818836(17) 0.02718(11) Uani 1 1 d . . .
O10 O 0.30214(12) 0.56345(11) 0.76699(8) 0.0317(5) Uani 1 1 d . . .
O11 O 0.21462(13) 0.61570(11) 0.71604(9) 0.0408(6) Uani 1 1 d . . .
O12 O 0.25086(13) 0.45257(12) 0.79733(9) 0.0324(5) Uani 1 1 d . . .
H012 H 0.260(2) 0.4147(18) 0.7879(14) 0.042(11) Uiso 1 1 d . . .
N13 N 0.36474(15) 0.39013(13) 0.87958(10) 0.0286(6) Uani 1 1 d . . .
N14 N 0.26752(15) 0.51231(13) 0.89448(10) 0.0310(6) Uani 1 1 d . . .
N15 N 0.44754(14) 0.49506(13) 0.84249(10) 0.0296(6) Uani 1 1 d . . .
N16 N 0.43250(15) 0.40279(14) 0.77189(10) 0.0342(6) Uani 1 1 d . . .
C88 C 0.28854(18) 0.38798(16) 0.91332(12) 0.0337(8) Uani 1 1 d . . .
H88A H 0.2954 0.3551 0.9464 0.040 Uiso 1 1 calc R . .
H88B H 0.2579 0.3715 0.8941 0.040 Uiso 1 1 calc R . .
C89 C 0.24578(18) 0.45783(17) 0.92732(12) 0.0319(8) Uani 1 1 d . . .
C90 C 0.18642(19) 0.46532(19) 0.97085(13) 0.0392(8) Uani 1 1 d . . .
H90 H 0.1717 0.4262 0.9931 0.047 Uiso 1 1 calc R . .
C91 C 0.1488(2) 0.5314(2) 0.98120(14) 0.0448(9) Uani 1 1 d . . .
H91 H 0.1069 0.5383 1.0103 0.054 Uiso 1 1 calc R . .
C92 C 0.1726(2) 0.58701(19) 0.94893(14) 0.0428(9) Uani 1 1 d . . .
H92 H 0.1482 0.6324 0.9562 0.051 Uiso 1 1 calc R . .
C93 C 0.23255(19) 0.57617(17) 0.90567(13) 0.0352(8) Uani 1 1 d . . .
C94 C 0.2620(2) 0.63481(18) 0.87088(15) 0.0544(11) Uani 1 1 d . . .
H94A H 0.3182 0.6245 0.8670 0.082 Uiso 0.50 1 calc PR . .
H94B H 0.2389 0.6768 0.8871 0.082 Uiso 0.50 1 calc PR . .
H94C H 0.2482 0.6415 0.8357 0.082 Uiso 0.50 1 calc PR . .
H94D H 0.2187 0.6707 0.8595 0.082 Uiso 0.50 1 calc PR . .
H94E H 0.2980 0.6184 0.8395 0.082 Uiso 0.50 1 calc PR . .
H94F H 0.2886 0.6537 0.8909 0.082 Uiso 0.50 1 calc PR . .
C95 C 0.41766(19) 0.40014(17) 0.91118(12) 0.0333(8) Uani 1 1 d . . .
H95A H 0.4473 0.3544 0.9255 0.040 Uiso 1 1 calc R . .
H95B H 0.3866 0.4230 0.9419 0.040 Uiso 1 1 calc R . .
C96 C 0.47358(18) 0.44256(16) 0.87980(12) 0.0292(7) Uani 1 1 d . . .
C97 C 0.54513(19) 0.43119(18) 0.89242(13) 0.0380(8) Uani 1 1 d . . .
H97 H 0.5621 0.3935 0.9185 0.046 Uiso 1 1 calc R . .
C98 C 0.5922(2) 0.47517(19) 0.86683(14) 0.0438(9) Uani 1 1 d . . .
H98 H 0.6423 0.4678 0.8746 0.053 Uiso 1 1 calc R . .
C99 C 0.56528(19) 0.52979(19) 0.82997(13) 0.0388(8) Uani 1 1 d . . .
H99 H 0.5962 0.5613 0.8126 0.047 Uiso 1 1 calc R . .
C100 C 0.49285(18) 0.53887(17) 0.81808(13) 0.0337(8) Uani 1 1 d . . .
C101 C 0.4623(2) 0.59917(18) 0.77917(15) 0.0473(10) Uani 1 1 d . . .
H10A H 0.4222 0.5891 0.7649 0.071 Uiso 0.50 1 calc PR . .
H10B H 0.5043 0.6082 0.7499 0.071 Uiso 0.50 1 calc PR . .
H10C H 0.4403 0.6398 0.7972 0.071 Uiso 0.50 1 calc PR . .
H10D H 0.4890 0.6356 0.7764 0.071 Uiso 0.50 1 calc PR . .
H10E H 0.4069 0.6165 0.7915 0.071 Uiso 0.50 1 calc PR . .
H10F H 0.4709 0.5849 0.7441 0.071 Uiso 0.50 1 calc PR . .
C102 C 0.3977(2) 0.32793(16) 0.85361(13) 0.0362(8) Uani 1 1 d . . .
H10G H 0.3553 0.3115 0.8467 0.043 Uiso 1 1 calc R . .
H10H H 0.4257 0.2911 0.8780 0.043 Uiso 1 1 calc R . .
C103 C 0.45160(19) 0.34121(18) 0.80213(14) 0.0372(8) Uani 1 1 d . . .
C104 C 0.5149(2) 0.2906(2) 0.78569(18) 0.0629(12) Uani 1 1 d . . .
H104 H 0.5270 0.2476 0.8079 0.076 Uiso 1 1 calc R . .
C105 C 0.5603(3) 0.3034(3) 0.7365(2) 0.0812(15) Uani 1 1 d . . .
H105 H 0.6052 0.2699 0.7248 0.097 Uiso 1 1 calc R . .
C106 C 0.5400(2) 0.3652(3) 0.70480(18) 0.0660(12) Uani 1 1 d . . .
H106 H 0.5703 0.3745 0.6705 0.079 Uiso 1 1 calc R . .
C107 C 0.4751(2) 0.4140(2) 0.72277(14) 0.0445(9) Uani 1 1 d . . .
C108 C 0.4491(2) 0.4796(2) 0.68783(15) 0.0631(12) Uani 1 1 d . . .
H10I H 0.4168 0.5142 0.7099 0.095 Uiso 0.50 1 calc PR . .
H10J H 0.4192 0.4719 0.6638 0.095 Uiso 0.50 1 calc PR . .
H10K H 0.4940 0.4959 0.6668 0.095 Uiso 0.50 1 calc PR . .
H10L H 0.4699 0.4738 0.6504 0.095 Uiso 0.50 1 calc PR . .
H10M H 0.4675 0.5161 0.6965 0.095 Uiso 0.50 1 calc PR . .
H10N H 0.3926 0.4921 0.6936 0.095 Uiso 0.50 1 calc PR . .
C109 C 0.24230(18) 0.56716(16) 0.74875(13) 0.0314(7) Uani 1 1 d . . .
C110 C 0.20244(18) 0.50693(15) 0.76790(12) 0.0300(7) Uani 1 1 d . . .
H110 H 0.1972 0.4899 0.7358 0.036 Uiso 1 1 calc R . .
C111 C 0.12236(19) 0.52863(16) 0.80093(13) 0.0326(8) Uani 1 1 d . . .
C112 C 0.1010(2) 0.4953(2) 0.85125(16) 0.0573(11) Uani 1 1 d . . .
H112 H 0.1375 0.4580 0.8662 0.069 Uiso 1 1 calc R . .
C113 C 0.0273(2) 0.5149(3) 0.88096(18) 0.0702(13) Uani 1 1 d . . .
H113 H 0.0147 0.4920 0.9162 0.084 Uiso 1 1 calc R . .
C114 C -0.0264(3) 0.5663(2) 0.8599(2) 0.0653(13) Uani 1 1 d . . .
H114 H -0.0768 0.5792 0.8801 0.078 Uiso 1 1 calc R . .
C115 C -0.0077(2) 0.6001(2) 0.8089(2) 0.0719(14) Uani 1 1 d . . .
H115 H -0.0456 0.6356 0.7936 0.086 Uiso 1 1 calc R . .
C116 C 0.0664(2) 0.58205(19) 0.78003(18) 0.0591(11) Uani 1 1 d . . .
H116 H 0.0793 0.6065 0.7454 0.071 Uiso 1 1 calc R . .
B1 B 0.7390(2) 0.3817(2) 0.55175(16) 0.0354(9) Uani 1 1 d . . .
C117 C 0.70356(19) 0.4266(2) 0.60157(14) 0.0411(9) Uani 1 1 d . . .
C118 C 0.7188(2) 0.4014(3) 0.65284(15) 0.0644(13) Uani 1 1 d . . .
H118 H 0.7497 0.3561 0.6597 0.077 Uiso 1 1 calc R . .
C119 C 0.6901(3) 0.4404(4) 0.69450(19) 0.091(2) Uani 1 1 d . . .
H119 H 0.7007 0.4213 0.7292 0.110 Uiso 1 1 calc R . .
C120 C 0.6462(3) 0.5070(4) 0.6852(3) 0.099(2) Uani 1 1 d . . .
H120 H 0.6275 0.5340 0.7133 0.119 Uiso 1 1 calc R . .
C121 C 0.6297(3) 0.5339(3) 0.6351(2) 0.0819(16) Uani 1 1 d . . .
H121 H 0.5996 0.5795 0.6283 0.098 Uiso 1 1 calc R . .
C122 C 0.6573(2) 0.4937(2) 0.59499(16) 0.0551(11) Uani 1 1 d . . .
H122 H 0.6442 0.5126 0.5609 0.066 Uiso 1 1 calc R . .
C123 C 0.75390(19) 0.29949(18) 0.57802(14) 0.0382(8) Uani 1 1 d . . .
C124 C 0.6937(2) 0.26585(18) 0.59303(15) 0.0443(9) Uani 1 1 d . . .
H124 H 0.6451 0.2899 0.5840 0.053 Uiso 1 1 calc R . .
C125 C 0.7008(2) 0.1995(2) 0.62035(16) 0.0552(11) Uani 1 1 d . . .
H125 H 0.6575 0.1797 0.6304 0.066 Uiso 1 1 calc R . .
C126 C 0.7711(2) 0.1620(2) 0.63307(18) 0.0632(12) Uani 1 1 d . . .
H126 H 0.7770 0.1162 0.6514 0.076 Uiso 1 1 calc R . .
C127 C 0.8319(3) 0.1927(2) 0.61859(19) 0.0714(14) Uani 1 1 d . . .
H127 H 0.8807 0.1678 0.6270 0.086 Uiso 1 1 calc R . .
C128 C 0.8234(2) 0.2600(2) 0.59166(17) 0.0588(11) Uani 1 1 d . . .
H128 H 0.8669 0.2797 0.5823 0.071 Uiso 1 1 calc R . .
C129 C 0.81822(18) 0.40368(17) 0.51764(12) 0.0329(8) Uani 1 1 d . . .
C130 C 0.82968(19) 0.46996(18) 0.51334(13) 0.0374(8) Uani 1 1 d . . .
H130 H 0.7903 0.5030 0.5312 0.045 Uiso 1 1 calc R . .
C131 C 0.8955(2) 0.4894(2) 0.48432(14) 0.0451(9) Uani 1 1 d . . .
H131 H 0.9004 0.5349 0.4830 0.054 Uiso 1 1 calc R . .
C132 C 0.9540(2) 0.4437(2) 0.45735(14) 0.0488(10) Uani 1 1 d . . .
H132 H 0.9994 0.4572 0.4376 0.059 Uiso 1 1 calc R . .
C133 C 0.9458(2) 0.3785(2) 0.45943(14) 0.0472(10) Uani 1 1 d . . .
H133 H 0.9855 0.3462 0.4409 0.057 Uiso 1 1 calc R . .
C134 C 0.87872(19) 0.3594(2) 0.48895(14) 0.0428(9) Uani 1 1 d . . .
H134 H 0.8741 0.3140 0.4895 0.051 Uiso 1 1 calc R . .
C135 C 0.67640(18) 0.39748(16) 0.51210(13) 0.0327(8) Uani 1 1 d . . .
C136 C 0.69826(19) 0.39877(16) 0.45683(13) 0.0339(8) Uani 1 1 d . . .
H136 H 0.7514 0.3932 0.4415 0.041 Uiso 1 1 calc R . .
C137 C 0.6463(2) 0.40778(18) 0.42335(15) 0.0450(9) Uani 1 1 d . . .
H137 H 0.6644 0.4082 0.3861 0.054 Uiso 1 1 calc R . .
C138 C 0.5690(2) 0.41604(19) 0.44387(17) 0.0515(10) Uani 1 1 d . . .
H138 H 0.5333 0.4215 0.4211 0.062 Uiso 1 1 calc R . .
C139 C 0.5438(2) 0.41624(19) 0.49778(17) 0.0525(10) Uani 1 1 d . . .
H139 H 0.4905 0.4219 0.5126 0.063 Uiso 1 1 calc R . .
C140 C 0.59672(19) 0.40807(18) 0.53055(15) 0.0419(9) Uani 1 1 d . . .
H140 H 0.5778 0.4098 0.5675 0.050 Uiso 1 1 calc R . .
B2 B 0.2444(2) 0.7099(2) 1.05666(16) 0.0353(9) Uani 1 1 d . . .
C141 C 0.2108(2) 0.65190(18) 1.10385(13) 0.0395(9) Uani 1 1 d . . .
C142 C 0.1700(2) 0.60901(19) 1.09323(16) 0.0521(10) Uani 1 1 d . . .
H142 H 0.1599 0.6151 1.0582 0.062 Uiso 1 1 calc R . .
C143 C 0.1438(3) 0.5584(2) 1.1306(2) 0.0721(13) Uani 1 1 d . . .
H143 H 0.1170 0.5304 1.1208 0.087 Uiso 1 1 calc R . .
C144 C 0.1558(3) 0.5481(3) 1.1807(2) 0.0807(16) Uani 1 1 d . . .
H144 H 0.1375 0.5133 1.2065 0.097 Uiso 1 1 calc R . .
C145 C 0.1946(3) 0.5885(3) 1.19430(17) 0.0798(16) Uani 1 1 d . . .
H145 H 0.2030 0.5818 1.2298 0.096 Uiso 1 1 calc R . .
C146 C 0.2225(2) 0.6400(2) 1.15613(16) 0.0598(11) Uani 1 1 d . . .
H146 H 0.2499 0.6670 1.1664 0.072 Uiso 1 1 calc R . .
C147 C 0.2549(2) 0.77089(18) 1.08461(14) 0.0403(9) Uani 1 1 d . . .
C148 C 0.3193(2) 0.7657(2) 1.1062(2) 0.0749(15) Uani 1 1 d . . .
H148 H 0.3608 0.7262 1.1025 0.090 Uiso 1 1 calc R . .
C149 C 0.3258(3) 0.8153(3) 1.1328(3) 0.102(2) Uani 1 1 d . . .
H149 H 0.3713 0.8094 1.1465 0.123 Uiso 1 1 calc R . .
C150 C 0.2672(3) 0.8731(2) 1.1398(2) 0.0793(16) Uani 1 1 d . . .
H150 H 0.2715 0.9073 1.1581 0.095 Uiso 1 1 calc R . .
C151 C 0.2024(2) 0.88010(19) 1.11974(16) 0.0530(10) Uani 1 1 d . . .
H151 H 0.1609 0.9194 1.1243 0.064 Uiso 1 1 calc R . .
C152 C 0.1971(2) 0.83023(17) 1.09284(14) 0.0412(9) Uani 1 1 d . . .
H152 H 0.1515 0.8368 1.0792 0.049 Uiso 1 1 calc R . .
C153 C 0.32618(19) 0.67178(17) 1.02153(13) 0.0348(8) Uani 1 1 d . . .
C154 C 0.3860(2) 0.70431(19) 0.99806(15) 0.0490(10) Uani 1 1 d . . .
H154 H 0.3798 0.7504 1.0031 0.059 Uiso 1 1 calc R . .
C155 C 0.4547(2) 0.6723(2) 0.96740(16) 0.0572(11) Uani 1 1 d . . .
H155 H 0.4940 0.6965 0.9525 0.069 Uiso 1 1 calc R . .
C156 C 0.4653(2) 0.6061(2) 0.95890(15) 0.0600(12) Uani 1 1 d . . .
H156 H 0.5121 0.5839 0.9384 0.072 Uiso 1 1 calc R . .
C157 C 0.4073(2) 0.5721(2) 0.98054(16) 0.0553(11) Uani 1 1 d . . .
H157 H 0.4137 0.5263 0.9745 0.066 Uiso 1 1 calc R . .
C158 C 0.3395(2) 0.60435(18) 1.01103(14) 0.0418(9) Uani 1 1 d . . .
H158 H 0.3005 0.5797 1.0254 0.050 Uiso 1 1 calc R . .
C159 C 0.18206(18) 0.74330(16) 1.01606(13) 0.0320(8) Uani 1 1 d . . .
C160 C 0.1021(2) 0.75772(18) 1.03414(15) 0.0434(9) Uani 1 1 d . . .
H160 H 0.0832 0.7470 1.0712 0.052 Uiso 1 1 calc R . .
C161 C 0.0491(2) 0.78687(19) 1.00062(17) 0.0498(10) Uani 1 1 d . . .
H161 H -0.0046 0.7961 1.0149 0.060 Uiso 1 1 calc R . .
C162 C 0.0742(2) 0.80234(19) 0.94669(16) 0.0490(10) Uani 1 1 d . . .
H162 H 0.0384 0.8220 0.9234 0.059 Uiso 1 1 calc R . .
C163 C 0.1524(2) 0.78886(16) 0.92696(14) 0.0403(9) Uani 1 1 d . . .
H163 H 0.1708 0.7992 0.8898 0.048 Uiso 1 1 calc R . .
C164 C 0.20438(19) 0.76023(15) 0.96124(13) 0.0338(8) Uani 1 1 d . . .
H164 H 0.2579 0.7518 0.9465 0.041 Uiso 1 1 calc R . .
B3 B 0.2428(2) 0.2299(2) 1.06322(15) 0.0339(9) Uani 1 1 d . . .
C165 C 0.2121(2) 0.16308(17) 1.10083(13) 0.0375(8) Uani 1 1 d . . .
C166 C 0.1457(2) 0.14445(18) 1.09818(14) 0.0433(9) Uani 1 1 d . . .
H166 H 0.1152 0.1716 1.0730 0.052 Uiso 1 1 calc R . .
C167 C 0.1216(3) 0.08843(19) 1.13029(16) 0.0548(11) Uani 1 1 d . . .
H167 H 0.0753 0.0784 1.1270 0.066 Uiso 1 1 calc R . .
C168 C 0.1639(3) 0.0478(2) 1.16646(17) 0.0643(13) Uani 1 1 d . . .
H168 H 0.1472 0.0096 1.1887 0.077 Uiso 1 1 calc R . .
C169 C 0.2309(3) 0.0623(2) 1.17052(15) 0.0609(12) Uani 1 1 d . . .
H169 H 0.2609 0.0338 1.1955 0.073 Uiso 1 1 calc R . .
C170 C 0.2554(2) 0.11909(19) 1.13774(15) 0.0513(10) Uani 1 1 d . . .
H170 H 0.3024 0.1279 1.1407 0.062 Uiso 1 1 calc R . .
C171 C 0.17771(18) 0.27207(16) 1.02629(13) 0.0325(8) Uani 1 1 d . . .
C172 C 0.18505(19) 0.27315(16) 0.97198(13) 0.0347(8) Uani 1 1 d . . .
H172 H 0.2324 0.2493 0.9532 0.042 Uiso 1 1 calc R . .
C173 C 0.1261(2) 0.30767(18) 0.94358(16) 0.0474(10) Uani 1 1 d . . .
H173 H 0.1341 0.3072 0.9063 0.057 Uiso 1 1 calc R . .
C174 C 0.0561(2) 0.3426(2) 0.96971(19) 0.0563(11) Uani 1 1 d . . .
H174 H 0.0154 0.3657 0.9509 0.068 Uiso 1 1 calc R . .
C175 C 0.0470(2) 0.3430(2) 1.02393(18) 0.0539(11) Uani 1 1 d . . .
H175 H -0.0003 0.3672 1.0425 0.065 Uiso 1 1 calc R . .
C176 C 0.10594(19) 0.30881(18) 1.05129(15) 0.0427(9) Uani 1 1 d . . .
H176 H 0.0978 0.3101 1.0885 0.051 Uiso 1 1 calc R . .
C177 C 0.25133(18) 0.28355(17) 1.09953(14) 0.0362(8) Uani 1 1 d . . .
C178 C 0.2378(2) 0.2737(2) 1.15526(14) 0.0474(10) Uani 1 1 d . . .
H178 H 0.2234 0.2328 1.1742 0.057 Uiso 1 1 calc R . .
C179 C 0.2445(2) 0.3211(2) 1.18400(17) 0.0607(12) Uani 1 1 d . . .
H179 H 0.2348 0.3120 1.2219 0.073 Uiso 1 1 calc R . .
C180 C 0.2650(2) 0.3808(2) 1.15850(18) 0.0596(12) Uani 1 1 d . . .
H180 H 0.2695 0.4133 1.1784 0.072 Uiso 1 1 calc R . .
C181 C 0.2788(2) 0.3929(2) 1.10417(18) 0.0587(11) Uani 1 1 d . . .
H181 H 0.2937 0.4338 1.0858 0.070 Uiso 1 1 calc R . .
C182 C 0.2710(2) 0.34540(19) 1.07572(16) 0.0517(10) Uani 1 1 d . . .
H182 H 0.2796 0.3557 1.0379 0.062 Uiso 1 1 calc R . .
C183 C 0.32548(18) 0.20038(17) 1.02510(13) 0.0341(8) Uani 1 1 d . . .
C184 C 0.39133(19) 0.22566(18) 1.01660(13) 0.0391(8) Uani 1 1 d . . .
H184 H 0.3902 0.2612 1.0356 0.047 Uiso 1 1 calc R . .
C185 C 0.4586(2) 0.20121(19) 0.98162(14) 0.0455(9) Uani 1 1 d . . .
H185 H 0.5018 0.2203 0.9770 0.055 Uiso 1 1 calc R . .
C186 C 0.4628(2) 0.1497(2) 0.95373(15) 0.0488(10) Uani 1 1 d . . .
H186 H 0.5085 0.1332 0.9296 0.059 Uiso 1 1 calc R . .
C187 C 0.3997(2) 0.1223(2) 0.96140(15) 0.0523(10) Uani 1 1 d . . .
H187 H 0.4018 0.0863 0.9425 0.063 Uiso 1 1 calc R . .
C188 C 0.3328(2) 0.14683(19) 0.99658(14) 0.0428(9) Uani 1 1 d . . .
H188 H 0.2903 0.1266 1.0015 0.051 Uiso 1 1 calc R . .
B4 B 0.2457(2) 0.1461(2) 0.43158(15) 0.0323(9) Uani 1 1 d . . .
C189 C 0.26489(19) 0.09365(18) 0.38729(13) 0.0377(8) Uani 1 1 d . . .
C190 C 0.2244(2) 0.1103(2) 0.34507(15) 0.0487(10) Uani 1 1 d . . .
H190 H 0.1859 0.1521 0.3428 0.058 Uiso 1 1 calc R . .
C191 C 0.2381(3) 0.0684(2) 0.30650(17) 0.0629(12) Uani 1 1 d . . .
H191 H 0.2107 0.0825 0.2778 0.075 Uiso 1 1 calc R . .
C192 C 0.2917(3) 0.0062(2) 0.30995(17) 0.0615(12) Uani 1 1 d . . .
H192 H 0.3017 -0.0226 0.2835 0.074 Uiso 1 1 calc R . .
C193 C 0.3305(3) -0.0139(2) 0.35194(17) 0.0608(12) Uani 1 1 d . . .
H193 H 0.3664 -0.0572 0.3552 0.073 Uiso 1 1 calc R . .
C194 C 0.3168(2) 0.03009(18) 0.38999(15) 0.0503(10) Uani 1 1 d . . .
H194 H 0.3443 0.0156 0.4187 0.060 Uiso 1 1 calc R . .
C195 C 0.24013(18) 0.22642(17) 0.40311(13) 0.0341(8) Uani 1 1 d . . .
C196 C 0.2102(2) 0.28162(19) 0.43187(15) 0.0483(10) Uani 1 1 d . . .
H196 H 0.1893 0.2718 0.4687 0.058 Uiso 1 1 calc R . .
C197 C 0.2090(3) 0.3498(2) 0.41026(17) 0.0594(11) Uani 1 1 d . . .
H197 H 0.1868 0.3850 0.4320 0.071 Uiso 1 1 calc R . .
C198 C 0.2396(2) 0.3662(2) 0.35792(18) 0.0546(11) Uani 1 1 d . . .
H198 H 0.2389 0.4128 0.3427 0.066 Uiso 1 1 calc R . .
C199 C 0.2711(2) 0.3150(2) 0.32793(17) 0.0570(11) Uani 1 1 d . . .
H199 H 0.2936 0.3256 0.2915 0.068 Uiso 1 1 calc R . .
C200 C 0.2709(2) 0.24667(19) 0.34993(15) 0.0482(10) Uani 1 1 d . . .
H200 H 0.2929 0.2122 0.3275 0.058 Uiso 1 1 calc R . .
C201 C 0.16562(19) 0.13377(17) 0.47193(13) 0.0341(8) Uani 1 1 d . . .
C202 C 0.1634(2) 0.06905(19) 0.50152(15) 0.0456(9) Uani 1 1 d . . .
H202 H 0.2085 0.0328 0.4974 0.055 Uiso 1 1 calc R . .
C203 C 0.0982(2) 0.0551(2) 0.53671(16) 0.0549(11) Uani 1 1 d . . .
H203 H 0.0997 0.0103 0.5563 0.066 Uiso 1 1 calc R . .
C204 C 0.0316(2) 0.1058(2) 0.54321(15) 0.0546(11) Uani 1 1 d . . .
H204 H -0.0131 0.0966 0.5673 0.066 Uiso 1 1 calc R . .
C205 C 0.0307(2) 0.1699(2) 0.51434(15) 0.0483(10) Uani 1 1 d . . .
H205 H -0.0150 0.2055 0.5184 0.058 Uiso 1 1 calc R . .
C206 C 0.09639(19) 0.18322(19) 0.47910(14) 0.0399(8) Uani 1 1 d . . .
H206 H 0.0938 0.2280 0.4591 0.048 Uiso 1 1 calc R . .
C207 C 0.31818(18) 0.12519(16) 0.46428(13) 0.0323(8) Uani 1 1 d . . .
C208 C 0.3921(2) 0.1276(2) 0.43516(16) 0.0501(10) Uani 1 1 d . . .
H208 H 0.3979 0.1423 0.3978 0.060 Uiso 1 1 calc R . .
C209 C 0.4569(2) 0.1095(2) 0.45809(17) 0.0605(12) Uani 1 1 d . . .
H209 H 0.5059 0.1117 0.4366 0.073 Uiso 1 1 calc R . .
C210 C 0.4502(2) 0.0883(2) 0.51227(18) 0.0588(11) Uani 1 1 d . . .
H210 H 0.4947 0.0742 0.5282 0.071 Uiso 1 1 calc R . .
C211 C 0.3784(2) 0.08778(18) 0.54321(15) 0.0465(9) Uani 1 1 d . . .
H211 H 0.3730 0.0755 0.5808 0.056 Uiso 1 1 calc R . .
C212 C 0.3134(2) 0.10542(16) 0.51908(13) 0.0358(8) Uani 1 1 d . . .
H212 H 0.2644 0.1038 0.5408 0.043 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.0251(2) 0.0295(3) 0.0279(2) -0.00176(19) -0.00858(19) -0.0070(2)
O1 0.0293(12) 0.0321(12) 0.0293(12) -0.0014(10) -0.0099(10) -0.0108(10)
O2 0.0470(15) 0.0368(14) 0.0519(15) 0.0079(12) -0.0292(13) -0.0154(12)
O3 0.0296(13) 0.0237(12) 0.0432(14) -0.0063(11) -0.0131(10) -0.0040(10)
N1 0.0354(17) 0.0370(17) 0.0365(16) 0.0021(13) -0.0065(13) -0.0089(13)
N2 0.0293(15) 0.0424(17) 0.0291(15) -0.0064(13) -0.0092(12) -0.0100(13)
N3 0.0276(15) 0.0376(16) 0.0373(16) -0.0102(13) -0.0100(13) -0.0041(13)
N4 0.0304(16) 0.0303(16) 0.0423(17) -0.0063(13) -0.0090(13) -0.0049(12)
C1 0.043(2) 0.049(2) 0.036(2) 0.0077(17) -0.0035(17) -0.0186(18)
C2 0.035(2) 0.050(2) 0.034(2) -0.0025(17) -0.0062(16) -0.0174(17)
C3 0.056(3) 0.069(3) 0.043(2) -0.008(2) 0.008(2) -0.031(2)
C4 0.049(3) 0.081(3) 0.053(3) -0.030(2) 0.013(2) -0.027(2)
C5 0.040(2) 0.063(3) 0.057(3) -0.030(2) -0.0001(19) -0.015(2)
C6 0.034(2) 0.048(2) 0.039(2) -0.0153(17) -0.0107(16) -0.0089(17)
C7 0.057(3) 0.041(2) 0.051(2) -0.0157(19) -0.006(2) -0.0054(19)
C8 0.043(2) 0.055(2) 0.041(2) 0.0022(18) -0.0188(18) -0.0056(19)
C9 0.0280(19) 0.043(2) 0.039(2) -0.0131(17) -0.0118(16) 0.0014(16)
C10 0.036(2) 0.052(2) 0.058(2) -0.015(2) -0.0226(19) 0.0040(19)
C11 0.031(2) 0.064(3) 0.078(3) -0.031(2) -0.022(2) -0.001(2)
C12 0.033(2) 0.050(2) 0.067(3) -0.023(2) -0.0091(19) -0.0118(18)
C13 0.0299(19) 0.038(2) 0.051(2) -0.0132(17) -0.0088(17) -0.0069(16)
C14 0.057(3) 0.066(3) 0.077(3) 0.010(2) -0.029(2) -0.034(2)
C15 0.048(2) 0.031(2) 0.052(2) 0.0059(17) -0.0105(19) -0.0047(17)
C16 0.041(2) 0.0283(19) 0.048(2) -0.0035(17) -0.0120(18) -0.0010(16)
C17 0.054(3) 0.043(2) 0.058(3) -0.003(2) -0.016(2) 0.010(2)
C18 0.038(2) 0.058(3) 0.062(3) -0.018(2) -0.007(2) 0.008(2)
C19 0.038(2) 0.052(2) 0.051(2) -0.012(2) 0.0002(18) -0.0042(19)
C20 0.040(2) 0.037(2) 0.039(2) -0.0104(16) -0.0037(17) -0.0070(17)
C21 0.054(3) 0.068(3) 0.044(2) 0.000(2) 0.002(2) 0.001(2)
C22 0.0295(18) 0.0298(18) 0.0333(18) -0.0089(15) -0.0101(15) -0.0041(15)
C23 0.0292(18) 0.0251(17) 0.0408(19) -0.0032(14) -0.0193(15) -0.0045(14)
C24 0.0266(18) 0.0303(19) 0.052(2) -0.0043(16) -0.0151(16) -0.0067(15)
C25 0.036(2) 0.035(2) 0.077(3) 0.000(2) 0.003(2) -0.0074(17)
C26 0.045(2) 0.051(3) 0.080(3) 0.006(2) 0.006(2) -0.014(2)
C27 0.035(2) 0.060(3) 0.071(3) -0.005(2) -0.001(2) -0.001(2)
C28 0.056(3) 0.045(3) 0.088(3) -0.005(2) 0.001(3) 0.013(2)
C29 0.050(3) 0.039(2) 0.065(3) 0.004(2) -0.003(2) -0.0004(19)
Fe2 0.0274(3) 0.0313(3) 0.0262(2) -0.0060(2) -0.0106(2) -0.0033(2)
O4 0.0322(13) 0.0289(12) 0.0319(12) -0.0081(10) -0.0133(10) 0.0005(10)
O5 0.0473(15) 0.0383(14) 0.0552(16) -0.0153(12) -0.0330(13) -0.0009(12)
O6 0.0295(13) 0.0260(13) 0.0460(14) -0.0036(11) -0.0155(11) -0.0058(10)
N5 0.0415(17) 0.0300(15) 0.0318(15) -0.0033(12) -0.0170(13) -0.0050(13)
N7 0.0290(15) 0.0329(15) 0.0292(15) -0.0023(12) -0.0110(12) -0.0043(12)
N6 0.0330(16) 0.0356(17) 0.0398(17) 0.0012(13) -0.0101(14) -0.0009(13)
N8 0.0347(16) 0.0374(16) 0.0281(15) -0.0050(13) -0.0107(12) -0.0025(13)
C30 0.061(3) 0.031(2) 0.052(2) 0.0000(17) -0.032(2) -0.0145(18)
C31 0.046(2) 0.047(2) 0.051(2) 0.0106(19) -0.0207(19) -0.0184(19)
C32 0.082(4) 0.103(4) 0.079(4) 0.008(3) -0.024(3) -0.059(3)
C33 0.079(4) 0.162(6) 0.104(5) 0.016(4) -0.006(4) -0.076(4)
C34 0.054(3) 0.100(4) 0.072(3) 0.012(3) 0.009(3) -0.022(3)
C35 0.037(2) 0.045(2) 0.050(2) 0.0067(19) 0.0005(19) 0.0031(18)
C36 0.073(3) 0.064(3) 0.052(3) -0.016(2) 0.014(2) -0.005(2)
C37 0.048(2) 0.0353(19) 0.0321(19) -0.0048(15) -0.0202(16) -0.0084(17)
C38 0.040(2) 0.0309(19) 0.0331(18) 0.0044(15) -0.0183(16) -0.0109(16)
C39 0.045(2) 0.042(2) 0.045(2) 0.0009(17) -0.0226(18) -0.0140(18)
C40 0.030(2) 0.056(3) 0.052(2) 0.003(2) -0.0171(18) -0.0057(18)
C41 0.031(2) 0.048(2) 0.042(2) -0.0025(17) -0.0062(17) 0.0006(17)
C42 0.0309(19) 0.039(2) 0.0339(19) -0.0043(16) -0.0060(15) -0.0034(16)
C43 0.037(2) 0.049(2) 0.056(2) -0.0212(19) -0.0159(18) 0.0029(18)
C44 0.051(2) 0.036(2) 0.0324(19) -0.0127(16) -0.0107(17) -0.0003(17)
C45 0.039(2) 0.041(2) 0.0296(19) -0.0067(16) -0.0106(16) 0.0010(16)
C46 0.043(2) 0.066(3) 0.041(2) -0.019(2) -0.0003(18) -0.002(2)
C47 0.041(2) 0.080(3) 0.043(2) -0.012(2) 0.0069(19) -0.012(2)
C48 0.034(2) 0.065(3) 0.044(2) -0.002(2) -0.0037(18) -0.0150(19)
C49 0.0328(19) 0.042(2) 0.0356(19) -0.0013(16) -0.0135(16) -0.0055(16)
C50 0.064(3) 0.045(2) 0.043(2) -0.0050(18) -0.0072(19) -0.025(2)
C51 0.0308(18) 0.0327(19) 0.0295(18) -0.0021(15) -0.0081(15) -0.0070(15)
C52 0.0281(18) 0.0257(17) 0.0392(19) -0.0040(14) -0.0151(15) -0.0037(14)
C53 0.0273(18) 0.0347(19) 0.045(2) -0.0079(16) -0.0165(16) -0.0052(15)
C54 0.048(2) 0.054(3) 0.062(3) -0.014(2) -0.005(2) -0.019(2)
C55 0.052(3) 0.092(4) 0.074(3) -0.013(3) 0.002(2) -0.039(3)
C56 0.037(2) 0.123(4) 0.066(3) -0.041(3) 0.001(2) -0.026(3)
C57 0.048(3) 0.105(4) 0.099(4) -0.063(3) 0.005(3) -0.017(3)
C58 0.046(3) 0.061(3) 0.082(3) -0.036(2) 0.001(2) -0.014(2)
Fe3 0.0265(2) 0.0295(3) 0.0285(2) -0.0079(2) -0.0100(2) -0.0029(2)
O7 0.0310(13) 0.0278(12) 0.0363(13) -0.0071(10) -0.0145(10) -0.0002(10)
O8 0.0471(15) 0.0375(14) 0.0491(15) -0.0157(12) -0.0286(12) 0.0017(11)
O9 0.0303(13) 0.0247(13) 0.0403(13) -0.0065(10) -0.0133(10) -0.0052(10)
N9 0.0279(15) 0.0346(16) 0.0314(15) -0.0097(12) -0.0063(12) -0.0051(12)
N10 0.0295(15) 0.0329(15) 0.0301(15) -0.0069(12) -0.0090(12) -0.0033(12)
N11 0.0274(15) 0.0329(16) 0.0357(16) -0.0033(13) -0.0103(12) -0.0062(12)
N12 0.0337(16) 0.0335(16) 0.0324(15) -0.0063(12) -0.0083(13) -0.0058(13)
C59 0.0337(19) 0.043(2) 0.0316(18) -0.0176(16) -0.0057(15) -0.0063(16)
C60 0.0265(18) 0.038(2) 0.0371(19) -0.0102(16) -0.0093(15) -0.0007(15)
C61 0.042(2) 0.062(3) 0.045(2) -0.023(2) 0.0051(18) -0.014(2)
C62 0.042(2) 0.068(3) 0.056(3) -0.018(2) 0.0113(19) -0.020(2)
C63 0.034(2) 0.046(2) 0.051(2) -0.0076(19) -0.0053(18) -0.0100(17)
C64 0.0304(19) 0.0340(19) 0.041(2) -0.0028(16) -0.0118(16) -0.0037(15)
C65 0.066(3) 0.045(2) 0.052(2) -0.0103(19) -0.006(2) -0.025(2)
C66 0.0329(19) 0.051(2) 0.0332(19) -0.0115(17) -0.0125(16) -0.0063(17)
C67 0.0290(18) 0.0362(19) 0.0347(19) -0.0024(15) -0.0073(15) -0.0110(15)
C68 0.032(2) 0.046(2) 0.052(2) -0.0055(18) -0.0164(17) -0.0069(17)
C69 0.028(2) 0.047(2) 0.066(3) -0.007(2) -0.0187(19) 0.0016(17)
C70 0.0282(19) 0.041(2) 0.058(2) -0.0122(18) -0.0090(18) 0.0028(16)
C71 0.0329(19) 0.035(2) 0.042(2) -0.0097(16) -0.0085(16) -0.0039(16)
C72 0.050(2) 0.054(3) 0.068(3) -0.030(2) -0.025(2) 0.013(2)
C73 0.040(2) 0.044(2) 0.041(2) -0.0176(17) -0.0057(17) -0.0164(17)
C74 0.038(2) 0.0345(19) 0.0366(19) -0.0071(15) -0.0056(16) -0.0135(16)
C75 0.045(2) 0.056(2) 0.039(2) -0.0048(18) -0.0100(18) -0.0228(19)
C76 0.038(2) 0.065(3) 0.044(2) 0.001(2) -0.0047(18) -0.019(2)
C77 0.044(2) 0.062(3) 0.036(2) -0.0081(19) 0.0017(18) -0.017(2)
C78 0.041(2) 0.040(2) 0.035(2) -0.0034(16) -0.0048(17) -0.0108(17)
C79 0.055(3) 0.086(3) 0.038(2) -0.018(2) -0.0050(19) -0.024(2)
C80 0.0299(18) 0.0276(18) 0.0324(18) -0.0045(14) -0.0083(15) -0.0063(15)
C81 0.0317(18) 0.0243(17) 0.0356(18) -0.0029(14) -0.0172(15) -0.0047(14)
C82 0.0311(19) 0.0199(17) 0.048(2) -0.0062(15) -0.0118(16) -0.0028(14)
C83 0.033(2) 0.048(2) 0.058(2) -0.0218(19) -0.0097(18) -0.0033(17)
C84 0.043(2) 0.065(3) 0.064(3) -0.028(2) 0.001(2) -0.005(2)
C85 0.037(2) 0.053(3) 0.083(3) -0.020(2) 0.003(2) -0.015(2)
C86 0.046(3) 0.061(3) 0.081(3) -0.019(2) -0.014(2) -0.025(2)
C87 0.042(2) 0.047(2) 0.058(2) -0.0154(19) -0.0106(19) -0.0177(18)
Fe4 0.0279(3) 0.0285(3) 0.0256(2) 0.00144(19) -0.0098(2) -0.0073(2)
O10 0.0323(13) 0.0331(13) 0.0333(12) 0.0042(10) -0.0156(10) -0.0124(10)
O11 0.0454(15) 0.0349(13) 0.0468(14) 0.0111(11) -0.0268(12) -0.0146(11)
O12 0.0385(14) 0.0238(13) 0.0395(14) -0.0041(11) -0.0164(11) -0.0078(11)
N13 0.0357(16) 0.0283(15) 0.0254(14) -0.0001(11) -0.0123(12) -0.0106(12)
N14 0.0322(15) 0.0310(16) 0.0311(15) -0.0041(12) -0.0089(12) -0.0079(13)
N15 0.0275(15) 0.0357(16) 0.0275(14) -0.0030(12) -0.0084(12) -0.0091(12)
N16 0.0298(15) 0.0453(18) 0.0303(15) -0.0084(13) -0.0077(13) -0.0100(13)
C88 0.040(2) 0.0344(19) 0.0277(18) 0.0052(14) -0.0080(15) -0.0158(16)
C89 0.0331(19) 0.038(2) 0.0282(18) -0.0001(15) -0.0104(15) -0.0134(16)
C90 0.035(2) 0.047(2) 0.0340(19) -0.0004(16) -0.0026(16) -0.0142(17)
C91 0.033(2) 0.058(3) 0.041(2) -0.0088(19) -0.0033(17) -0.0076(19)
C92 0.039(2) 0.046(2) 0.041(2) -0.0102(18) -0.0062(17) -0.0039(17)
C93 0.037(2) 0.038(2) 0.0330(19) -0.0061(15) -0.0088(16) -0.0099(16)
C94 0.074(3) 0.033(2) 0.051(2) -0.0107(18) 0.004(2) -0.014(2)
C95 0.040(2) 0.0324(19) 0.0289(18) 0.0020(14) -0.0162(15) -0.0074(15)
C96 0.0314(18) 0.0302(18) 0.0283(17) -0.0086(14) -0.0113(14) -0.0032(14)
C97 0.037(2) 0.039(2) 0.037(2) -0.0030(16) -0.0163(16) -0.0026(17)
C98 0.032(2) 0.058(2) 0.047(2) -0.0122(19) -0.0142(17) -0.0105(18)
C99 0.034(2) 0.050(2) 0.0354(19) -0.0063(17) -0.0066(16) -0.0146(17)
C100 0.0311(19) 0.039(2) 0.0328(18) -0.0057(15) -0.0073(15) -0.0094(16)
C101 0.041(2) 0.046(2) 0.057(2) 0.0093(19) -0.0181(19) -0.0175(18)
C102 0.047(2) 0.0242(18) 0.038(2) -0.0026(15) -0.0173(17) -0.0034(16)
C103 0.0326(19) 0.040(2) 0.042(2) -0.0119(17) -0.0149(16) -0.0028(16)
C104 0.059(3) 0.055(3) 0.064(3) -0.014(2) -0.013(2) 0.009(2)
C105 0.057(3) 0.087(4) 0.084(4) -0.033(3) 0.009(3) 0.006(3)
C106 0.052(3) 0.090(4) 0.056(3) -0.026(3) 0.008(2) -0.019(3)
C107 0.035(2) 0.064(3) 0.038(2) -0.0150(19) 0.0017(17) -0.0186(19)
C108 0.067(3) 0.078(3) 0.039(2) 0.002(2) 0.005(2) -0.028(2)
C109 0.0329(19) 0.0315(19) 0.0316(18) -0.0039(15) -0.0090(15) -0.0084(15)
C110 0.0326(18) 0.0266(17) 0.0338(18) -0.0029(14) -0.0147(15) -0.0062(14)
C111 0.0347(19) 0.0260(18) 0.042(2) -0.0084(15) -0.0094(16) -0.0105(15)
C112 0.039(2) 0.068(3) 0.060(3) 0.010(2) -0.013(2) -0.015(2)
C113 0.043(3) 0.100(4) 0.062(3) 0.001(3) -0.002(2) -0.024(3)
C114 0.045(3) 0.059(3) 0.096(4) -0.036(3) 0.010(3) -0.020(2)
C115 0.043(3) 0.037(2) 0.122(4) -0.007(3) -0.006(3) 0.002(2)
C116 0.049(3) 0.036(2) 0.081(3) 0.002(2) -0.006(2) -0.0044(19)
B1 0.027(2) 0.042(2) 0.040(2) -0.0080(19) -0.0059(17) -0.0119(18)
C117 0.032(2) 0.059(3) 0.039(2) -0.0132(18) 0.0043(16) -0.0262(19)
C118 0.051(3) 0.112(4) 0.041(2) -0.015(2) -0.003(2) -0.037(3)
C119 0.062(3) 0.192(7) 0.047(3) -0.048(4) 0.007(3) -0.067(4)
C120 0.069(4) 0.160(6) 0.096(5) -0.097(5) 0.029(3) -0.054(4)
C121 0.072(3) 0.095(4) 0.088(4) -0.060(3) 0.026(3) -0.035(3)
C122 0.055(3) 0.060(3) 0.052(2) -0.026(2) 0.010(2) -0.021(2)
C123 0.033(2) 0.044(2) 0.042(2) -0.0057(17) -0.0132(16) -0.0135(17)
C124 0.036(2) 0.042(2) 0.056(2) -0.0024(18) -0.0141(18) -0.0090(17)
C125 0.053(3) 0.044(2) 0.071(3) 0.002(2) -0.016(2) -0.019(2)
C126 0.056(3) 0.043(2) 0.088(3) 0.008(2) -0.019(2) -0.015(2)
C127 0.049(3) 0.064(3) 0.091(4) 0.017(3) -0.029(3) -0.004(2)
C128 0.038(2) 0.059(3) 0.077(3) 0.007(2) -0.017(2) -0.015(2)
C129 0.0304(18) 0.044(2) 0.0294(18) -0.0086(15) -0.0097(15) -0.0112(16)
C130 0.036(2) 0.042(2) 0.0360(19) -0.0012(16) -0.0135(16) -0.0099(17)
C131 0.045(2) 0.047(2) 0.047(2) 0.0029(18) -0.0152(19) -0.0198(19)
C132 0.043(2) 0.071(3) 0.039(2) 0.000(2) -0.0067(18) -0.031(2)
C133 0.032(2) 0.067(3) 0.045(2) -0.022(2) 0.0003(17) -0.0122(19)
C134 0.035(2) 0.054(2) 0.047(2) -0.0194(18) -0.0051(17) -0.0163(18)
C135 0.0329(19) 0.0247(17) 0.042(2) -0.0063(15) -0.0098(16) -0.0055(15)
C136 0.0315(19) 0.0252(18) 0.045(2) -0.0057(15) -0.0093(16) -0.0039(15)
C137 0.051(2) 0.038(2) 0.049(2) -0.0022(17) -0.0230(19) -0.0076(18)
C138 0.048(3) 0.048(2) 0.068(3) -0.001(2) -0.032(2) -0.0138(19)
C139 0.030(2) 0.052(2) 0.074(3) 0.001(2) -0.017(2) -0.0090(18)
C140 0.033(2) 0.045(2) 0.049(2) -0.0060(18) -0.0097(17) -0.0098(17)
B2 0.033(2) 0.032(2) 0.040(2) -0.0074(18) -0.0097(18) -0.0008(17)
C141 0.038(2) 0.039(2) 0.0322(19) -0.0054(16) -0.0051(16) 0.0063(17)
C142 0.062(3) 0.044(2) 0.050(2) -0.0048(19) -0.002(2) -0.020(2)
C143 0.074(3) 0.050(3) 0.082(4) 0.005(3) -0.001(3) -0.022(2)
C144 0.050(3) 0.071(3) 0.086(4) 0.028(3) 0.008(3) -0.002(3)
C145 0.056(3) 0.119(5) 0.039(3) 0.021(3) -0.008(2) -0.005(3)
C146 0.045(2) 0.078(3) 0.049(3) -0.003(2) -0.015(2) -0.002(2)
C147 0.036(2) 0.036(2) 0.051(2) -0.0123(17) -0.0140(17) -0.0035(16)
C148 0.053(3) 0.058(3) 0.130(4) -0.051(3) -0.050(3) 0.015(2)
C149 0.067(3) 0.080(4) 0.192(6) -0.075(4) -0.081(4) 0.019(3)
C150 0.068(3) 0.059(3) 0.134(5) -0.052(3) -0.053(3) 0.003(2)
C151 0.048(2) 0.038(2) 0.076(3) -0.024(2) -0.018(2) 0.0001(18)
C152 0.038(2) 0.034(2) 0.053(2) -0.0111(17) -0.0137(17) -0.0026(16)
C153 0.0339(19) 0.0313(19) 0.0366(19) 0.0012(15) -0.0151(16) -0.0008(15)
C154 0.043(2) 0.034(2) 0.059(3) 0.0058(18) -0.0106(19) 0.0000(18)
C155 0.038(2) 0.061(3) 0.053(3) 0.015(2) -0.0021(19) -0.002(2)
C156 0.045(3) 0.077(3) 0.041(2) -0.010(2) -0.0055(19) 0.013(2)
C157 0.052(3) 0.060(3) 0.053(3) -0.030(2) -0.015(2) 0.008(2)
C158 0.038(2) 0.047(2) 0.043(2) -0.0143(18) -0.0159(17) -0.0025(17)
C159 0.0316(19) 0.0235(17) 0.043(2) -0.0090(15) -0.0102(15) -0.0040(14)
C160 0.037(2) 0.044(2) 0.049(2) -0.0082(18) -0.0076(17) -0.0087(17)
C161 0.029(2) 0.051(2) 0.069(3) -0.013(2) -0.0155(19) -0.0022(18)
C162 0.050(3) 0.043(2) 0.061(3) -0.0076(19) -0.034(2) -0.0021(19)
C163 0.053(2) 0.0268(19) 0.044(2) -0.0047(16) -0.0208(18) -0.0036(17)
C164 0.0342(19) 0.0242(17) 0.045(2) -0.0082(15) -0.0120(16) -0.0044(15)
B3 0.033(2) 0.033(2) 0.034(2) -0.0081(17) -0.0093(17) 0.0009(17)
C165 0.046(2) 0.0310(19) 0.0275(18) -0.0084(15) -0.0047(16) 0.0050(16)
C166 0.059(2) 0.034(2) 0.039(2) -0.0086(16) -0.0077(18) -0.0132(18)
C167 0.074(3) 0.040(2) 0.050(2) -0.012(2) 0.001(2) -0.019(2)
C168 0.090(4) 0.040(2) 0.053(3) -0.013(2) 0.006(3) -0.010(2)
C169 0.083(3) 0.042(2) 0.037(2) -0.0045(19) -0.010(2) 0.017(2)
C170 0.052(2) 0.045(2) 0.044(2) -0.0096(19) -0.0070(19) 0.0089(19)
C171 0.0288(18) 0.0266(18) 0.043(2) -0.0060(15) -0.0090(15) -0.0063(14)
C172 0.036(2) 0.0304(19) 0.042(2) -0.0055(15) -0.0123(16) -0.0095(15)
C173 0.059(3) 0.041(2) 0.053(2) -0.0011(18) -0.032(2) -0.015(2)
C174 0.046(3) 0.042(2) 0.086(3) -0.004(2) -0.039(2) -0.0018(19)
C175 0.030(2) 0.049(2) 0.081(3) -0.014(2) -0.016(2) 0.0006(18)
C176 0.033(2) 0.042(2) 0.051(2) -0.0079(18) -0.0095(17) -0.0043(17)
C177 0.0256(18) 0.039(2) 0.044(2) -0.0152(17) -0.0113(15) 0.0034(15)
C178 0.040(2) 0.065(3) 0.044(2) -0.0219(19) -0.0032(18) -0.0172(19)
C179 0.056(3) 0.088(3) 0.049(2) -0.034(2) -0.002(2) -0.025(2)
C180 0.055(3) 0.061(3) 0.076(3) -0.042(2) -0.019(2) -0.006(2)
C181 0.068(3) 0.040(2) 0.075(3) -0.018(2) -0.026(2) -0.006(2)
C182 0.064(3) 0.038(2) 0.054(2) -0.0141(19) -0.023(2) 0.001(2)
C183 0.0307(19) 0.0342(19) 0.0368(19) -0.0047(15) -0.0160(15) 0.0010(15)
C184 0.038(2) 0.036(2) 0.039(2) -0.0054(16) -0.0088(17) -0.0015(16)
C185 0.036(2) 0.049(2) 0.047(2) 0.0017(19) -0.0115(18) -0.0048(18)
C186 0.036(2) 0.058(3) 0.042(2) -0.0137(19) 0.0003(17) 0.0046(19)
C187 0.050(3) 0.055(3) 0.052(2) -0.029(2) -0.014(2) 0.004(2)
C188 0.031(2) 0.050(2) 0.050(2) -0.0190(19) -0.0133(17) -0.0004(17)
B4 0.032(2) 0.034(2) 0.034(2) -0.0053(17) -0.0102(17) -0.0091(17)
C189 0.036(2) 0.038(2) 0.041(2) -0.0050(16) -0.0010(16) -0.0182(17)
C190 0.042(2) 0.059(3) 0.052(2) -0.023(2) -0.0117(19) -0.0092(19)
C191 0.062(3) 0.077(3) 0.061(3) -0.028(2) -0.015(2) -0.021(3)
C192 0.083(3) 0.060(3) 0.055(3) -0.027(2) -0.005(2) -0.032(3)
C193 0.074(3) 0.035(2) 0.069(3) -0.008(2) 0.001(2) -0.016(2)
C194 0.067(3) 0.035(2) 0.047(2) -0.0037(18) -0.008(2) -0.014(2)
C195 0.0305(19) 0.040(2) 0.0349(19) -0.0036(16) -0.0132(15) -0.0093(16)
C196 0.062(3) 0.043(2) 0.044(2) -0.0058(18) -0.0138(19) -0.017(2)
C197 0.077(3) 0.040(2) 0.066(3) -0.008(2) -0.018(2) -0.018(2)
C198 0.056(3) 0.037(2) 0.071(3) 0.010(2) -0.024(2) -0.013(2)
C199 0.062(3) 0.055(3) 0.050(2) 0.011(2) -0.013(2) -0.019(2)
C200 0.045(2) 0.045(2) 0.049(2) -0.0050(19) -0.0024(19) -0.0083(18)
C201 0.036(2) 0.039(2) 0.0309(18) -0.0031(15) -0.0138(15) -0.0093(16)
C202 0.035(2) 0.047(2) 0.053(2) 0.0020(19) -0.0134(18) -0.0094(18)
C203 0.051(3) 0.060(3) 0.055(3) 0.012(2) -0.013(2) -0.028(2)
C204 0.037(2) 0.086(3) 0.044(2) -0.009(2) -0.0007(18) -0.025(2)
C205 0.032(2) 0.071(3) 0.045(2) -0.023(2) -0.0062(17) -0.0084(19)
C206 0.037(2) 0.047(2) 0.040(2) -0.0116(17) -0.0093(17) -0.0103(17)
C207 0.0295(18) 0.0269(18) 0.043(2) -0.0062(15) -0.0115(15) -0.0063(14)
C208 0.036(2) 0.064(3) 0.050(2) 0.002(2) -0.0106(18) -0.0155(19)
C209 0.034(2) 0.082(3) 0.064(3) 0.000(2) -0.013(2) -0.016(2)
C210 0.039(2) 0.066(3) 0.075(3) 0.002(2) -0.031(2) -0.011(2)
C211 0.057(3) 0.041(2) 0.050(2) -0.0027(18) -0.026(2) -0.0148(19)
C212 0.036(2) 0.0312(19) 0.042(2) -0.0082(16) -0.0092(16) -0.0063(15)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O1 2.023(2) . ?
Fe1 O3 2.178(2) . ?
Fe1 N1 2.179(3) . ?
Fe1 N3 2.217(3) . ?
Fe1 N2 2.259(3) . ?
Fe1 N4 2.287(3) . ?
O1 C22 1.273(4) . ?
O2 C22 1.243(4) . ?
O3 C23 1.431(4) . ?
O3 H03 0.85(4) . ?
N1 C1 1.476(4) . ?
N1 C15 1.477(4) . ?
N1 C8 1.480(4) . ?
N2 C6 1.348(4) . ?
N2 C2 1.352(4) . ?
N3 C13 1.347(4) . ?
N3 C9 1.349(4) . ?
N4 C20 1.341(4) . ?
N4 C16 1.347(4) . ?
C1 C2 1.499(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.384(5) . ?
C3 C4 1.377(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.361(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.495(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.510(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.384(5) . ?
C10 C11 1.370(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.375(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.389(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.496(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 H14D 0.9800 . ?
C14 H14E 0.9800 . ?
C14 H14F 0.9800 . ?
C15 C16 1.503(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.383(5) . ?
C17 C18 1.382(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.372(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.388(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.503(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 H21D 0.9800 . ?
C21 H21E 0.9800 . ?
C21 H21F 0.9800 . ?
C22 C23 1.524(4) . ?
C23 C24 1.532(4) . ?
C23 H23 1.0000 . ?
C24 C29 1.375(5) . ?
C24 C25 1.379(5) . ?
C25 C26 1.379(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.357(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.369(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.386(5) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
Fe2 O4 2.024(2) . ?
Fe2 O6 2.174(2) . ?
Fe2 N5 2.177(3) . ?
Fe2 N7 2.179(3) . ?
Fe2 N8 2.247(3) . ?
Fe2 N6 2.265(3) . ?
O4 C51 1.272(4) . ?
O5 C51 1.242(4) . ?
O6 C52 1.436(4) . ?
O6 H06 0.87(4) . ?
N5 C30 1.476(4) . ?
N5 C44 1.479(4) . ?
N5 C37 1.485(4) . ?
N7 C42 1.352(4) . ?
N7 C38 1.356(4) . ?
N6 C31 1.346(4) . ?
N6 C35 1.357(4) . ?
N8 C45 1.350(4) . ?
N8 C49 1.358(4) . ?
C30 C31 1.498(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.382(5) . ?
C32 C33 1.378(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.364(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.387(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.486(6) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 H36D 0.9800 . ?
C36 H36E 0.9800 . ?
C36 H36F 0.9800 . ?
C37 C38 1.509(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.377(4) . ?
C39 C40 1.380(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.376(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.388(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.492(5) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.508(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.378(5) . ?
C46 C47 1.379(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.372(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.378(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.493(5) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50 H50D 0.9800 . ?
C50 H50E 0.9800 . ?
C50 H50F 0.9800 . ?
C51 C52 1.525(4) . ?
C52 C53 1.516(4) . ?
C52 H52 1.0000 . ?
C53 C54 1.373(5) . ?
C53 C58 1.379(5) . ?
C54 C55 1.388(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.369(6) . ?
C55 H55 0.9500 . ?
C56 C57 1.367(6) . ?
C56 H56 0.9500 . ?
C57 C58 1.386(6) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
Fe3 O7 2.022(2) . ?
Fe3 O9 2.175(2) . ?
Fe3 N9 2.185(3) . ?
Fe3 N11 2.240(3) . ?
Fe3 N10 2.252(3) . ?
Fe3 N12 2.277(3) . ?
O7 C80 1.272(4) . ?
O8 C80 1.243(4) . ?
O9 C81 1.429(3) . ?
O9 H09 0.90(4) . ?
N9 C59 1.475(4) . ?
N9 C73 1.477(4) . ?
N9 C66 1.486(4) . ?
N10 C64 1.349(4) . ?
N10 C60 1.351(4) . ?
N11 C71 1.351(4) . ?
N11 C67 1.353(4) . ?
N12 C74 1.352(4) . ?
N12 C78 1.355(4) . ?
C59 C60 1.509(4) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.376(5) . ?
C61 C62 1.378(5) . ?
C61 H61 0.9500 . ?
C62 C63 1.368(5) . ?
C62 H62 0.9500 . ?
C63 C64 1.384(5) . ?
C63 H63 0.9500 . ?
C64 C65 1.498(5) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C65 H65D 0.9800 . ?
C65 H65E 0.9800 . ?
C65 H65F 0.9800 . ?
C66 C67 1.497(4) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.388(4) . ?
C68 C69 1.374(5) . ?
C68 H68 0.9500 . ?
C69 C70 1.381(5) . ?
C69 H69 0.9500 . ?
C70 C71 1.388(5) . ?
C70 H70 0.9500 . ?
C71 C72 1.495(5) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C72 H72D 0.9800 . ?
C72 H72E 0.9800 . ?
C72 H72F 0.9800 . ?
C73 C74 1.499(4) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.373(5) . ?
C75 C76 1.383(5) . ?
C75 H75 0.9500 . ?
C76 C77 1.373(5) . ?
C76 H76 0.9500 . ?
C77 C78 1.389(5) . ?
C77 H77 0.9500 . ?
C78 C79 1.497(5) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C79 H79D 0.9800 . ?
C79 H79E 0.9800 . ?
C79 H79F 0.9800 . ?
C80 C81 1.533(4) . ?
C81 C82 1.525(4) . ?
C81 H81 1.0000 . ?
C82 C83 1.376(5) . ?
C82 C87 1.399(5) . ?
C83 C84 1.382(5) . ?
C83 H83 0.9500 . ?
C84 C85 1.390(5) . ?
C84 H84 0.9500 . ?
C85 C86 1.377(6) . ?
C85 H85 0.9500 . ?
C86 C87 1.381(5) . ?
C86 H86 0.9500 . ?
C87 H87 0.9500 . ?
Fe4 O10 2.031(2) . ?
Fe4 N13 2.188(2) . ?
Fe4 O12 2.191(2) . ?
Fe4 N15 2.203(2) . ?
Fe4 N14 2.248(3) . ?
Fe4 N16 2.260(3) . ?
O10 C109 1.272(4) . ?
O11 C109 1.244(4) . ?
O12 C110 1.428(4) . ?
O12 H012 0.82(3) . ?
N13 C102 1.476(4) . ?
N13 C88 1.477(4) . ?
N13 C95 1.485(4) . ?
N14 C93 1.345(4) . ?
N14 C89 1.351(4) . ?
N15 C100 1.351(4) . ?
N15 C96 1.354(4) . ?
N16 C103 1.345(4) . ?
N16 C107 1.349(4) . ?
C88 C89 1.501(4) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.381(4) . ?
C90 C91 1.388(5) . ?
C90 H90 0.9500 . ?
C91 C92 1.378(5) . ?
C91 H91 0.9500 . ?
C92 C93 1.388(5) . ?
C92 H92 0.9500 . ?
C93 C94 1.494(5) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C94 H94D 0.9800 . ?
C94 H94E 0.9800 . ?
C94 H94F 0.9800 . ?
C95 C96 1.510(4) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 C97 1.374(4) . ?
C97 C98 1.383(5) . ?
C97 H97 0.9500 . ?
C98 C99 1.376(5) . ?
C98 H98 0.9500 . ?
C99 C100 1.388(4) . ?
C99 H99 0.9500 . ?
C100 C101 1.495(5) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C101 H10F 0.9800 . ?
C102 C103 1.497(5) . ?
C102 H10G 0.9900 . ?
C102 H10H 0.9900 . ?
C103 C104 1.377(5) . ?
C104 C105 1.377(6) . ?
C104 H104 0.9500 . ?
C105 C106 1.369(6) . ?
C105 H105 0.9500 . ?
C106 C107 1.384(5) . ?
C106 H106 0.9500 . ?
C107 C108 1.485(5) . ?
C108 H10I 0.9800 . ?
C108 H10J 0.9800 . ?
C108 H10K 0.9800 . ?
C108 H10L 0.9800 . ?
C108 H10M 0.9800 . ?
C108 H10N 0.9800 . ?
C109 C110 1.539(4) . ?
C110 C111 1.521(4) . ?
C110 H110 1.0000 . ?
C111 C112 1.371(5) . ?
C111 C116 1.395(5) . ?
C112 C113 1.392(5) . ?
C112 H112 0.9500 . ?
C113 C114 1.351(6) . ?
C113 H113 0.9500 . ?
C114 C115 1.380(6) . ?
C114 H114 0.9500 . ?
C115 C116 1.385(6) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
B1 C135 1.642(5) . ?
B1 C129 1.645(5) . ?
B1 C117 1.649(5) . ?
B1 C123 1.652(5) . ?
C117 C118 1.393(5) . ?
C117 C122 1.402(5) . ?
C118 C119 1.397(6) . ?
C118 H118 0.9500 . ?
C119 C120 1.383(8) . ?
C119 H119 0.9500 . ?
C120 C121 1.376(8) . ?
C120 H120 0.9500 . ?
C121 C122 1.379(5) . ?
C121 H121 0.9500 . ?
C122 H122 0.9500 . ?
C123 C128 1.392(5) . ?
C123 C124 1.397(5) . ?
C124 C125 1.383(5) . ?
C124 H124 0.9500 . ?
C125 C126 1.384(5) . ?
C125 H125 0.9500 . ?
C126 C127 1.367(6) . ?
C126 H126 0.9500 . ?
C127 C128 1.396(5) . ?
C127 H127 0.9500 . ?
C128 H128 0.9500 . ?
C129 C134 1.398(5) . ?
C129 C130 1.404(5) . ?
C130 C131 1.382(5) . ?
C130 H130 0.9500 . ?
C131 C132 1.376(5) . ?
C131 H131 0.9500 . ?
C132 C133 1.370(5) . ?
C132 H132 0.9500 . ?
C133 C134 1.401(5) . ?
C133 H133 0.9500 . ?
C134 H134 0.9500 . ?
C135 C136 1.400(4) . ?
C135 C140 1.401(4) . ?
C136 C137 1.387(5) . ?
C136 H136 0.9500 . ?
C137 C138 1.374(5) . ?
C137 H137 0.9500 . ?
C138 C139 1.375(5) . ?
C138 H138 0.9500 . ?
C139 C140 1.391(5) . ?
C139 H139 0.9500 . ?
C140 H140 0.9500 . ?
B2 C147 1.636(5) . ?
B2 C153 1.648(5) . ?
B2 C159 1.653(5) . ?
B2 C141 1.660(5) . ?
C141 C146 1.390(5) . ?
C141 C142 1.397(5) . ?
C142 C143 1.377(5) . ?
C142 H142 0.9500 . ?
C143 C144 1.339(7) . ?
C143 H143 0.9500 . ?
C144 C145 1.366(7) . ?
C144 H144 0.9500 . ?
C145 C146 1.411(6) . ?
C145 H145 0.9500 . ?
C146 H146 0.9500 . ?
C147 C152 1.392(5) . ?
C147 C148 1.393(5) . ?
C148 C149 1.381(6) . ?
C148 H148 0.9500 . ?
C149 C150 1.375(6) . ?
C149 H149 0.9500 . ?
C150 C151 1.366(5) . ?
C150 H150 0.9500 . ?
C151 C152 1.383(5) . ?
C151 H151 0.9500 . ?
C152 H152 0.9500 . ?
C153 C154 1.394(5) . ?
C153 C158 1.403(5) . ?
C154 C155 1.398(5) . ?
C154 H154 0.9500 . ?
C155 C156 1.367(6) . ?
C155 H155 0.9500 . ?
C156 C157 1.380(6) . ?
C156 H156 0.9500 . ?
C157 C158 1.386(5) . ?
C157 H157 0.9500 . ?
C158 H158 0.9500 . ?
C159 C164 1.391(4) . ?
C159 C160 1.402(5) . ?
C160 C161 1.388(5) . ?
C160 H160 0.9500 . ?
C161 C162 1.374(5) . ?
C161 H161 0.9500 . ?
C162 C163 1.379(5) . ?
C162 H162 0.9500 . ?
C163 C164 1.387(4) . ?
C163 H163 0.9500 . ?
C164 H164 0.9500 . ?
B3 C177 1.643(5) . ?
B3 C183 1.645(5) . ?
B3 C171 1.650(5) . ?
B3 C165 1.662(5) . ?
C165 C166 1.392(5) . ?
C165 C170 1.405(5) . ?
C166 C167 1.386(5) . ?
C166 H166 0.9500 . ?
C167 C168 1.359(6) . ?
C167 H167 0.9500 . ?
C168 C169 1.371(6) . ?
C168 H168 0.9500 . ?
C169 C170 1.408(6) . ?
C169 H169 0.9500 . ?
C170 H170 0.9500 . ?
C171 C172 1.387(4) . ?
C171 C176 1.410(4) . ?
C172 C173 1.397(5) . ?
C172 H172 0.9500 . ?
C173 C174 1.386(5) . ?
C173 H173 0.9500 . ?
C174 C175 1.385(6) . ?
C174 H174 0.9500 . ?
C175 C176 1.380(5) . ?
C175 H175 0.9500 . ?
C176 H176 0.9500 . ?
C177 C182 1.392(5) . ?
C177 C178 1.397(5) . ?
C178 C179 1.382(5) . ?
C178 H178 0.9500 . ?
C179 C180 1.371(6) . ?
C179 H179 0.9500 . ?
C180 C181 1.362(6) . ?
C180 H180 0.9500 . ?
C181 C182 1.388(5) . ?
C181 H181 0.9500 . ?
C182 H182 0.9500 . ?
C183 C184 1.395(5) . ?
C183 C188 1.403(5) . ?
C184 C185 1.391(5) . ?
C184 H184 0.9500 . ?
C185 C186 1.371(5) . ?
C185 H185 0.9500 . ?
C186 C187 1.377(5) . ?
C186 H186 0.9500 . ?
C187 C188 1.390(5) . ?
C187 H187 0.9500 . ?
C188 H188 0.9500 . ?
B4 C195 1.642(5) . ?
B4 C201 1.647(5) . ?
B4 C189 1.647(5) . ?
B4 C207 1.655(5) . ?
C189 C194 1.385(5) . ?
C189 C190 1.401(5) . ?
C190 C191 1.386(5) . ?
C190 H190 0.9500 . ?
C191 C192 1.379(6) . ?
C191 H191 0.9500 . ?
C192 C193 1.374(6) . ?
C192 H192 0.9500 . ?
C193 C194 1.405(5) . ?
C193 H193 0.9500 . ?
C194 H194 0.9500 . ?
C195 C200 1.394(5) . ?
C195 C196 1.396(5) . ?
C196 C197 1.387(5) . ?
C196 H196 0.9500 . ?
C197 C198 1.361(6) . ?
C197 H197 0.9500 . ?
C198 C199 1.355(6) . ?
C198 H198 0.9500 . ?
C199 C200 1.397(5) . ?
C199 H199 0.9500 . ?
C200 H200 0.9500 . ?
C201 C206 1.392(5) . ?
C201 C202 1.394(5) . ?
C202 C203 1.389(5) . ?
C202 H202 0.9500 . ?
C203 C204 1.371(5) . ?
C203 H203 0.9500 . ?
C204 C205 1.368(5) . ?
C204 H204 0.9500 . ?
C205 C206 1.392(5) . ?
C205 H205 0.9500 . ?
C206 H206 0.9500 . ?
C207 C212 1.392(4) . ?
C207 C208 1.402(5) . ?
C208 C209 1.379(5) . ?
C208 H208 0.9500 . ?
C209 C210 1.377(6) . ?
C209 H209 0.9500 . ?
C210 C211 1.378(5) . ?
C210 H210 0.9500 . ?
C211 C212 1.403(5) . ?
C211 H211 0.9500 . ?
C212 H212 0.9500 . ?

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
O1 Fe1 O3 76.40(8) . . ?
O1 Fe1 N1 166.88(9) . . ?
O3 Fe1 N1 92.03(9) . . ?
O1 Fe1 N3 111.96(9) . . ?
O3 Fe1 N3 171.00(9) . . ?
N1 Fe1 N3 80.00(10) . . ?
O1 Fe1 N2 98.85(9) . . ?
O3 Fe1 N2 89.63(9) . . ?
N1 Fe1 N2 74.58(10) . . ?
N3 Fe1 N2 92.22(9) . . ?
O1 Fe1 N4 107.69(9) . . ?
O3 Fe1 N4 92.63(9) . . ?
N1 Fe1 N4 78.60(10) . . ?
N3 Fe1 N4 81.77(9) . . ?
N2 Fe1 N4 153.15(10) . . ?
C22 O1 Fe1 120.1(2) . . ?
C23 O3 Fe1 112.11(17) . . ?
C23 O3 H03 112(3) . . ?
Fe1 O3 H03 121(3) . . ?
C1 N1 C15 112.8(3) . . ?
C1 N1 C8 110.5(3) . . ?
C15 N1 C8 111.3(3) . . ?
C1 N1 Fe1 106.3(2) . . ?
C15 N1 Fe1 106.5(2) . . ?
C8 N1 Fe1 109.2(2) . . ?
C6 N2 C2 118.3(3) . . ?
C6 N2 Fe1 129.9(2) . . ?
C2 N2 Fe1 111.6(2) . . ?
C13 N3 C9 118.0(3) . . ?
C13 N3 Fe1 128.9(2) . . ?
C9 N3 Fe1 112.2(2) . . ?
C20 N4 C16 118.6(3) . . ?
C20 N4 Fe1 126.9(2) . . ?
C16 N4 Fe1 108.3(2) . . ?
N1 C1 C2 110.0(3) . . ?
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 . . ?
N2 C2 C3 122.3(3) . . ?
N2 C2 C1 116.4(3) . . ?
C3 C2 C1 121.3(3) . . ?
C4 C3 C2 118.5(4) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C5 C4 C3 119.7(4) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 119.8(4) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
N2 C6 C5 121.4(3) . . ?
N2 C6 C7 117.7(3) . . ?
C5 C6 C7 120.9(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C9 114.5(3) . . ?
N1 C8 H8A 108.6 . . ?
C9 C8 H8A 108.6 . . ?
N1 C8 H8B 108.6 . . ?
C9 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
N3 C9 C10 122.6(3) . . ?
N3 C9 C8 117.9(3) . . ?
C10 C9 C8 119.4(3) . . ?
C11 C10 C9 118.9(4) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C10 C11 C12 119.4(3) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C11 C12 C13 119.3(4) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
N3 C13 C12 121.8(3) . . ?
N3 C13 C14 118.3(3) . . ?
C12 C13 C14 119.8(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C14 H14D 109.5 . . ?
H14A C14 H14D 141.1 . . ?
H14B C14 H14D 56.3 . . ?
H14C C14 H14D 56.3 . . ?
C13 C14 H14E 109.5 . . ?
H14A C14 H14E 56.3 . . ?
H14B C14 H14E 141.1 . . ?
H14C C14 H14E 56.3 . . ?
H14D C14 H14E 109.5 . . ?
C13 C14 H14F 109.5 . . ?
H14A C14 H14F 56.3 . . ?
H14B C14 H14F 56.3 . . ?
H14C C14 H14F 141.1 . . ?
H14D C14 H14F 109.5 . . ?
H14E C14 H14F 109.5 . . ?
N1 C15 C16 109.7(3) . . ?
N1 C15 H15A 109.7 . . ?
C16 C15 H15A 109.7 . . ?
N1 C15 H15B 109.7 . . ?
C16 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
N4 C16 C17 122.2(3) . . ?
N4 C16 C15 114.7(3) . . ?
C17 C16 C15 123.0(3) . . ?
C18 C17 C16 118.8(4) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
C19 C18 C17 119.0(4) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C18 C19 C20 119.6(4) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
N4 C20 C19 121.5(3) . . ?
N4 C20 C21 117.9(3) . . ?
C19 C20 C21 120.5(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C21 H21D 109.5 . . ?
H21A C21 H21D 141.1 . . ?
H21B C21 H21D 56.3 . . ?
H21C C21 H21D 56.3 . . ?
C20 C21 H21E 109.5 . . ?
H21A C21 H21E 56.3 . . ?
H21B C21 H21E 141.1 . . ?
H21C C21 H21E 56.3 . . ?
H21D C21 H21E 109.5 . . ?
C20 C21 H21F 109.5 . . ?
H21A C21 H21F 56.3 . . ?
H21B C21 H21F 56.3 . . ?
H21C C21 H21F 141.1 . . ?
H21D C21 H21F 109.5 . . ?
H21E C21 H21F 109.5 . . ?
O2 C22 O1 123.8(3) . . ?
O2 C22 C23 118.5(3) . . ?
O1 C22 C23 117.7(3) . . ?
O3 C23 C22 108.5(2) . . ?
O3 C23 C24 109.4(3) . . ?
C22 C23 C24 112.5(3) . . ?
O3 C23 H23 108.8 . . ?
C22 C23 H23 108.8 . . ?
C24 C23 H23 108.8 . . ?
C29 C24 C25 117.0(3) . . ?
C29 C24 C23 124.1(3) . . ?
C25 C24 C23 118.9(3) . . ?
C24 C25 C26 122.3(4) . . ?
C24 C25 H25 118.9 . . ?
C26 C25 H25 118.9 . . ?
C27 C26 C25 120.3(4) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C28 118.2(4) . . ?
C26 C27 H27 120.9 . . ?
C28 C27 H27 120.9 . . ?
C27 C28 C29 121.7(4) . . ?
C27 C28 H28 119.1 . . ?
C29 C28 H28 119.1 . . ?
C24 C29 C28 120.4(4) . . ?
C24 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
O4 Fe2 O6 75.93(8) . . ?
O4 Fe2 N5 163.52(9) . . ?
O6 Fe2 N5 89.68(9) . . ?
O4 Fe2 N7 113.93(9) . . ?
O6 Fe2 N7 168.89(9) . . ?
N5 Fe2 N7 81.21(10) . . ?
O4 Fe2 N8 97.50(9) . . ?
O6 Fe2 N8 91.34(9) . . ?
N5 Fe2 N8 74.50(10) . . ?
N7 Fe2 N8 92.34(9) . . ?
O4 Fe2 N6 109.34(10) . . ?
O6 Fe2 N6 88.92(9) . . ?
N5 Fe2 N6 77.86(10) . . ?
N7 Fe2 N6 82.97(10) . . ?
N8 Fe2 N6 152.35(10) . . ?
C51 O4 Fe2 120.79(19) . . ?
C52 O6 Fe2 113.41(18) . . ?
C52 O6 H06 115(3) . . ?
Fe2 O6 H06 126(3) . . ?
C30 N5 C44 111.8(3) . . ?
C30 N5 C37 111.5(3) . . ?
C44 N5 C37 111.0(3) . . ?
C30 N5 Fe2 108.85(19) . . ?
C44 N5 Fe2 106.30(19) . . ?
C37 N5 Fe2 107.08(18) . . ?
C42 N7 C38 118.4(3) . . ?
C42 N7 Fe2 127.8(2) . . ?
C38 N7 Fe2 111.3(2) . . ?
C31 N6 C35 118.7(3) . . ?
C31 N6 Fe2 111.8(2) . . ?
C35 N6 Fe2 127.8(3) . . ?
C45 N8 C49 118.2(3) . . ?
C45 N8 Fe2 111.9(2) . . ?
C49 N8 Fe2 129.2(2) . . ?
N5 C30 C31 112.3(3) . . ?
N5 C30 H30A 109.1 . . ?
C31 C30 H30A 109.1 . . ?
N5 C30 H30B 109.1 . . ?
C31 C30 H30B 109.1 . . ?
H30A C30 H30B 107.9 . . ?
N6 C31 C32 122.5(4) . . ?
N6 C31 C30 116.1(3) . . ?
C32 C31 C30 121.3(4) . . ?
C33 C32 C31 118.6(5) . . ?
C33 C32 H32 120.7 . . ?
C31 C32 H32 120.7 . . ?
C34 C33 C32 119.2(5) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
C33 C34 C35 120.5(5) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
N6 C35 C34 120.4(4) . . ?
N6 C35 C36 118.6(3) . . ?
C34 C35 C36 120.9(4) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C36 H36D 109.5 . . ?
H36A C36 H36D 141.1 . . ?
H36B C36 H36D 56.3 . . ?
H36C C36 H36D 56.3 . . ?
C35 C36 H36E 109.5 . . ?
H36A C36 H36E 56.3 . . ?
H36B C36 H36E 141.1 . . ?
H36C C36 H36E 56.3 . . ?
H36D C36 H36E 109.5 . . ?
C35 C36 H36F 109.5 . . ?
H36A C36 H36F 56.3 . . ?
H36B C36 H36F 56.3 . . ?
H36C C36 H36F 141.1 . . ?
H36D C36 H36F 109.5 . . ?
H36E C36 H36F 109.5 . . ?
N5 C37 C38 113.6(3) . . ?
N5 C37 H37A 108.8 . . ?
C38 C37 H37A 108.8 . . ?
N5 C37 H37B 108.8 . . ?
C38 C37 H37B 108.8 . . ?
H37A C37 H37B 107.7 . . ?
N7 C38 C39 122.5(3) . . ?
N7 C38 C37 116.5(3) . . ?
C39 C38 C37 120.9(3) . . ?
C38 C39 C40 118.8(3) . . ?
C38 C39 H39 120.6 . . ?
C40 C39 H39 120.6 . . ?
C41 C40 C39 119.2(3) . . ?
C41 C40 H40 120.4 . . ?
C39 C40 H40 120.4 . . ?
C40 C41 C42 119.9(3) . . ?
C40 C41 H41 120.1 . . ?
C42 C41 H41 120.1 . . ?
N7 C42 C41 121.1(3) . . ?
N7 C42 C43 118.2(3) . . ?
C41 C42 C43 120.6(3) . . ?
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 . . ?
N5 C44 C45 110.9(3) . . ?
N5 C44 H44A 109.5 . . ?
C45 C44 H44A 109.5 . . ?
N5 C44 H44B 109.5 . . ?
C45 C44 H44B 109.5 . . ?
H44A C44 H44B 108.0 . . ?
N8 C45 C46 122.7(3) . . ?
N8 C45 C44 115.8(3) . . ?
C46 C45 C44 121.5(3) . . ?
C45 C46 C47 118.4(4) . . ?
C45 C46 H46 120.8 . . ?
C47 C46 H46 120.8 . . ?
C48 C47 C46 119.6(4) . . ?
C48 C47 H47 120.2 . . ?
C46 C47 H47 120.2 . . ?
C47 C48 C49 119.8(4) . . ?
C47 C48 H48 120.1 . . ?
C49 C48 H48 120.1 . . ?
N8 C49 C48 121.3(3) . . ?
N8 C49 C50 117.3(3) . . ?
C48 C49 C50 121.5(3) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C50 H50D 109.5 . . ?
H50A C50 H50D 141.1 . . ?
H50B C50 H50D 56.3 . . ?
H50C C50 H50D 56.3 . . ?
C49 C50 H50E 109.5 . . ?
H50A C50 H50E 56.3 . . ?
H50B C50 H50E 141.1 . . ?
H50C C50 H50E 56.3 . . ?
H50D C50 H50E 109.5 . . ?
C49 C50 H50F 109.5 . . ?
H50A C50 H50F 56.3 . . ?
H50B C50 H50F 56.3 . . ?
H50C C50 H50F 141.1 . . ?
H50D C50 H50F 109.5 . . ?
H50E C50 H50F 109.5 . . ?
O5 C51 O4 124.1(3) . . ?
O5 C51 C52 118.1(3) . . ?
O4 C51 C52 117.8(3) . . ?
O6 C52 C53 109.0(2) . . ?
O6 C52 C51 107.6(2) . . ?
C53 C52 C51 113.7(3) . . ?
O6 C52 H52 108.8 . . ?
C53 C52 H52 108.8 . . ?
C51 C52 H52 108.8 . . ?
C54 C53 C58 118.1(4) . . ?
C54 C53 C52 124.1(3) . . ?
C58 C53 C52 117.8(3) . . ?
C53 C54 C55 121.0(4) . . ?
C53 C54 H54 119.5 . . ?
C55 C54 H54 119.5 . . ?
C56 C55 C54 120.2(4) . . ?
C56 C55 H55 119.9 . . ?
C54 C55 H55 119.9 . . ?
C57 C56 C55 119.3(4) . . ?
C57 C56 H56 120.3 . . ?
C55 C56 H56 120.3 . . ?
C56 C57 C58 120.4(4) . . ?
C56 C57 H57 119.8 . . ?
C58 C57 H57 119.8 . . ?
C53 C58 C57 120.9(4) . . ?
C53 C58 H58 119.6 . . ?
C57 C58 H58 119.6 . . ?
O7 Fe3 O9 76.33(8) . . ?
O7 Fe3 N9 169.26(9) . . ?
O9 Fe3 N9 94.75(9) . . ?
O7 Fe3 N11 110.11(9) . . ?
O9 Fe3 N11 171.55(9) . . ?
N9 Fe3 N11 79.38(10) . . ?
O7 Fe3 N10 99.28(9) . . ?
O9 Fe3 N10 90.25(9) . . ?
N9 Fe3 N10 74.48(9) . . ?
N11 Fe3 N10 93.98(9) . . ?
O7 Fe3 N12 107.65(9) . . ?
O9 Fe3 N12 91.57(9) . . ?
N9 Fe3 N12 78.19(9) . . ?
N11 Fe3 N12 81.31(9) . . ?
N10 Fe3 N12 152.67(9) . . ?
C80 O7 Fe3 121.05(19) . . ?
C81 O9 Fe3 114.17(17) . . ?
C81 O9 H09 112(2) . . ?
Fe3 O9 H09 123(2) . . ?
C59 N9 C73 112.6(2) . . ?
C59 N9 C66 110.7(2) . . ?
C73 N9 C66 111.3(3) . . ?
C59 N9 Fe3 105.93(18) . . ?
C73 N9 Fe3 107.54(19) . . ?
C66 N9 Fe3 108.49(18) . . ?
C64 N10 C60 117.9(3) . . ?
C64 N10 Fe3 129.9(2) . . ?
C60 N10 Fe3 112.0(2) . . ?
C71 N11 C67 118.6(3) . . ?
C71 N11 Fe3 128.6(2) . . ?
C67 N11 Fe3 111.4(2) . . ?
C74 N12 C78 118.1(3) . . ?
C74 N12 Fe3 109.3(2) . . ?
C78 N12 Fe3 126.4(2) . . ?
N9 C59 C60 109.9(3) . . ?
N9 C59 H59A 109.7 . . ?
C60 C59 H59A 109.7 . . ?
N9 C59 H59B 109.7 . . ?
C60 C59 H59B 109.7 . . ?
H59A C59 H59B 108.2 . . ?
N10 C60 C61 123.1(3) . . ?
N10 C60 C59 116.0(3) . . ?
C61 C60 C59 120.9(3) . . ?
C60 C61 C62 118.3(3) . . ?
C60 C61 H61 120.9 . . ?
C62 C61 H61 120.9 . . ?
C63 C62 C61 119.5(4) . . ?
C63 C62 H62 120.3 . . ?
C61 C62 H62 120.3 . . ?
C62 C63 C64 119.8(3) . . ?
C62 C63 H63 120.1 . . ?
C64 C63 H63 120.1 . . ?
N10 C64 C63 121.5(3) . . ?
N10 C64 C65 117.4(3) . . ?
C63 C64 C65 121.1(3) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C65 H65D 109.5 . . ?
H65A C65 H65D 141.1 . . ?
H65B C65 H65D 56.3 . . ?
H65C C65 H65D 56.3 . . ?
C64 C65 H65E 109.5 . . ?
H65A C65 H65E 56.3 . . ?
H65B C65 H65E 141.1 . . ?
H65C C65 H65E 56.3 . . ?
H65D C65 H65E 109.5 . . ?
C64 C65 H65F 109.5 . . ?
H65A C65 H65F 56.3 . . ?
H65B C65 H65F 56.3 . . ?
H65C C65 H65F 141.1 . . ?
H65D C65 H65F 109.5 . . ?
H65E C65 H65F 109.5 . . ?
N9 C66 C67 113.5(3) . . ?
N9 C66 H66A 108.9 . . ?
C67 C66 H66A 108.9 . . ?
N9 C66 H66B 108.9 . . ?
C67 C66 H66B 108.9 . . ?
H66A C66 H66B 107.7 . . ?
N11 C67 C68 122.2(3) . . ?
N11 C67 C66 117.6(3) . . ?
C68 C67 C66 120.1(3) . . ?
C69 C68 C67 119.3(3) . . ?
C69 C68 H68 120.4 . . ?
C67 C68 H68 120.4 . . ?
C68 C69 C70 118.5(3) . . ?
C68 C69 H69 120.8 . . ?
C70 C69 H69 120.8 . . ?
C69 C70 C71 120.5(3) . . ?
C69 C70 H70 119.8 . . ?
C71 C70 H70 119.8 . . ?
N11 C71 C70 121.0(3) . . ?
N11 C71 C72 118.4(3) . . ?
C70 C71 C72 120.7(3) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C72 H72D 109.5 . . ?
H72A C72 H72D 141.1 . . ?
H72B C72 H72D 56.3 . . ?
H72C C72 H72D 56.3 . . ?
C71 C72 H72E 109.5 . . ?
H72A C72 H72E 56.3 . . ?
H72B C72 H72E 141.1 . . ?
H72C C72 H72E 56.3 . . ?
H72D C72 H72E 109.5 . . ?
C71 C72 H72F 109.5 . . ?
H72A C72 H72F 56.3 . . ?
H72B C72 H72F 56.3 . . ?
H72C C72 H72F 141.1 . . ?
H72D C72 H72F 109.5 . . ?
H72E C72 H72F 109.5 . . ?
N9 C73 C74 110.2(3) . . ?
N9 C73 H73A 109.6 . . ?
C74 C73 H73A 109.6 . . ?
N9 C73 H73B 109.6 . . ?
C74 C73 H73B 109.6 . . ?
H73A C73 H73B 108.1 . . ?
N12 C74 C75 122.8(3) . . ?
N12 C74 C73 114.1(3) . . ?
C75 C74 C73 123.1(3) . . ?
C74 C75 C76 118.7(3) . . ?
C74 C75 H75 120.6 . . ?
C76 C75 H75 120.6 . . ?
C77 C76 C75 119.2(3) . . ?
C77 C76 H76 120.4 . . ?
C75 C76 H76 120.4 . . ?
C76 C77 C78 119.8(3) . . ?
C76 C77 H77 120.1 . . ?
C78 C77 H77 120.1 . . ?
N12 C78 C77 121.0(3) . . ?
N12 C78 C79 117.5(3) . . ?
C77 C78 C79 121.4(3) . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C79 H79D 109.5 . . ?
H79A C79 H79D 141.1 . . ?
H79B C79 H79D 56.3 . . ?
H79C C79 H79D 56.3 . . ?
C78 C79 H79E 109.5 . . ?
H79A C79 H79E 56.3 . . ?
H79B C79 H79E 141.1 . . ?
H79C C79 H79E 56.3 . . ?
H79D C79 H79E 109.5 . . ?
C78 C79 H79F 109.5 . . ?
H79A C79 H79F 56.3 . . ?
H79B C79 H79F 56.3 . . ?
H79C C79 H79F 141.1 . . ?
H79D C79 H79F 109.5 . . ?
H79E C79 H79F 109.5 . . ?
O8 C80 O7 124.3(3) . . ?
O8 C80 C81 117.9(3) . . ?
O7 C80 C81 117.8(3) . . ?
O9 C81 C82 111.4(3) . . ?
O9 C81 C80 108.2(2) . . ?
C82 C81 C80 112.7(3) . . ?
O9 C81 H81 108.1 . . ?
C82 C81 H81 108.1 . . ?
C80 C81 H81 108.1 . . ?
C83 C82 C87 118.2(3) . . ?
C83 C82 C81 120.3(3) . . ?
C87 C82 C81 121.2(3) . . ?
C82 C83 C84 121.3(4) . . ?
C82 C83 H83 119.4 . . ?
C84 C83 H83 119.4 . . ?
C83 C84 C85 120.5(4) . . ?
C83 C84 H84 119.8 . . ?
C85 C84 H84 119.8 . . ?
C86 C85 C84 118.4(4) . . ?
C86 C85 H85 120.8 . . ?
C84 C85 H85 120.8 . . ?
C85 C86 C87 121.3(4) . . ?
C85 C86 H86 119.3 . . ?
C87 C86 H86 119.3 . . ?
C86 C87 C82 120.3(4) . . ?
C86 C87 H87 119.9 . . ?
C82 C87 H87 119.9 . . ?
O10 Fe4 N13 166.78(9) . . ?
O10 Fe4 O12 75.68(8) . . ?
N13 Fe4 O12 92.96(9) . . ?
O10 Fe4 N15 111.10(9) . . ?
N13 Fe4 N15 80.71(9) . . ?
O12 Fe4 N15 172.38(9) . . ?
O10 Fe4 N14 98.37(9) . . ?
N13 Fe4 N14 74.47(9) . . ?
O12 Fe4 N14 89.68(9) . . ?
N15 Fe4 N14 92.67(9) . . ?
O10 Fe4 N16 108.79(9) . . ?
N13 Fe4 N16 77.55(10) . . ?
O12 Fe4 N16 90.48(9) . . ?
N15 Fe4 N16 84.04(9) . . ?
N14 Fe4 N16 151.98(10) . . ?
C109 O10 Fe4 122.0(2) . . ?
C110 O12 Fe4 115.09(18) . . ?
C110 O12 H012 115(2) . . ?
Fe4 O12 H012 118(2) . . ?
C102 N13 C88 111.2(2) . . ?
C102 N13 C95 111.7(2) . . ?
C88 N13 C95 110.6(2) . . ?
C102 N13 Fe4 109.65(18) . . ?
C88 N13 Fe4 106.17(18) . . ?
C95 N13 Fe4 107.37(18) . . ?
C93 N14 C89 119.1(3) . . ?
C93 N14 Fe4 128.4(2) . . ?
C89 N14 Fe4 111.6(2) . . ?
C100 N15 C96 118.6(3) . . ?
C100 N15 Fe4 128.6(2) . . ?
C96 N15 Fe4 111.4(2) . . ?
C103 N16 C107 118.5(3) . . ?
C103 N16 Fe4 112.3(2) . . ?
C107 N16 Fe4 128.0(2) . . ?
N13 C88 C89 111.1(3) . . ?
N13 C88 H88A 109.4 . . ?
C89 C88 H88A 109.4 . . ?
N13 C88 H88B 109.4 . . ?
C89 C88 H88B 109.4 . . ?
H88A C88 H88B 108.0 . . ?
N14 C89 C90 122.4(3) . . ?
N14 C89 C88 116.4(3) . . ?
C90 C89 C88 121.2(3) . . ?
C89 C90 C91 118.2(3) . . ?
C89 C90 H90 120.9 . . ?
C91 C90 H90 120.9 . . ?
C92 C91 C90 119.5(3) . . ?
C92 C91 H91 120.2 . . ?
C90 C91 H91 120.2 . . ?
C91 C92 C93 119.5(3) . . ?
C91 C92 H92 120.2 . . ?
C93 C92 H92 120.2 . . ?
N14 C93 C92 121.1(3) . . ?
N14 C93 C94 117.7(3) . . ?
C92 C93 C94 121.2(3) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C94 H94D 109.5 . . ?
H94A C94 H94D 141.1 . . ?
H94B C94 H94D 56.3 . . ?
H94C C94 H94D 56.3 . . ?
C93 C94 H94E 109.5 . . ?
H94A C94 H94E 56.3 . . ?
H94B C94 H94E 141.1 . . ?
H94C C94 H94E 56.3 . . ?
H94D C94 H94E 109.5 . . ?
C93 C94 H94F 109.5 . . ?
H94A C94 H94F 56.3 . . ?
H94B C94 H94F 56.3 . . ?
H94C C94 H94F 141.1 . . ?
H94D C94 H94F 109.5 . . ?
H94E C94 H94F 109.5 . . ?
N13 C95 C96 113.9(2) . . ?
N13 C95 H95A 108.8 . . ?
C96 C95 H95A 108.8 . . ?
N13 C95 H95B 108.8 . . ?
C96 C95 H95B 108.8 . . ?
H95A C95 H95B 107.7 . . ?
N15 C96 C97 122.3(3) . . ?
N15 C96 C95 117.1(3) . . ?
C97 C96 C95 120.4(3) . . ?
C96 C97 C98 119.3(3) . . ?
C96 C97 H97 120.4 . . ?
C98 C97 H97 120.4 . . ?
C99 C98 C97 118.7(3) . . ?
C99 C98 H98 120.6 . . ?
C97 C98 H98 120.6 . . ?
C98 C99 C100 120.0(3) . . ?
C98 C99 H99 120.0 . . ?
C100 C99 H99 120.0 . . ?
N15 C100 C99 121.1(3) . . ?
N15 C100 C101 118.6(3) . . ?
C99 C100 C101 120.3(3) . . ?
C100 C101 H10A 109.5 . . ?
C100 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
C100 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C100 C101 H10D 109.5 . . ?
H10A C101 H10D 141.1 . . ?
H10B C101 H10D 56.3 . . ?
H10C C101 H10D 56.3 . . ?
C100 C101 H10E 109.5 . . ?
H10A C101 H10E 56.3 . . ?
H10B C101 H10E 141.1 . . ?
H10C C101 H10E 56.3 . . ?
H10D C101 H10E 109.5 . . ?
C100 C101 H10F 109.5 . . ?
H10A C101 H10F 56.3 . . ?
H10B C101 H10F 56.3 . . ?
H10C C101 H10F 141.1 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
N13 C102 C103 112.1(3) . . ?
N13 C102 H10G 109.2 . . ?
C103 C102 H10G 109.2 . . ?
N13 C102 H10H 109.2 . . ?
C103 C102 H10H 109.2 . . ?
H10G C102 H10H 107.9 . . ?
N16 C103 C104 122.4(3) . . ?
N16 C103 C102 116.8(3) . . ?
C104 C103 C102 120.7(3) . . ?
C103 C104 C105 118.9(4) . . ?
C103 C104 H104 120.5 . . ?
C105 C104 H104 120.5 . . ?
C106 C105 C104 119.1(4) . . ?
C106 C105 H105 120.5 . . ?
C104 C105 H105 120.5 . . ?
C105 C106 C107 119.8(4) . . ?
C105 C106 H106 120.1 . . ?
C107 C106 H106 120.1 . . ?
N16 C107 C106 121.2(4) . . ?
N16 C107 C108 117.9(3) . . ?
C106 C107 C108 120.9(4) . . ?
C107 C108 H10I 109.5 . . ?
C107 C108 H10J 109.5 . . ?
H10I C108 H10J 109.5 . . ?
C107 C108 H10K 109.5 . . ?
H10I C108 H10K 109.5 . . ?
H10J C108 H10K 109.5 . . ?
C107 C108 H10L 109.5 . . ?
H10I C108 H10L 141.1 . . ?
H10J C108 H10L 56.3 . . ?
H10K C108 H10L 56.3 . . ?
C107 C108 H10M 109.5 . . ?
H10I C108 H10M 56.3 . . ?
H10J C108 H10M 141.1 . . ?
H10K C108 H10M 56.3 . . ?
H10L C108 H10M 109.5 . . ?
C107 C108 H10N 109.5 . . ?
H10I C108 H10N 56.3 . . ?
H10J C108 H10N 56.3 . . ?
H10K C108 H10N 141.1 . . ?
H10L C108 H10N 109.5 . . ?
H10M C108 H10N 109.5 . . ?
O11 C109 O10 124.3(3) . . ?
O11 C109 C110 118.1(3) . . ?
O10 C109 C110 117.6(3) . . ?
O12 C110 C111 111.4(3) . . ?
O12 C110 C109 108.3(2) . . ?
C111 C110 C109 112.1(3) . . ?
O12 C110 H110 108.3 . . ?
C111 C110 H110 108.3 . . ?
C109 C110 H110 108.3 . . ?
C112 C111 C116 117.2(3) . . ?
C112 C111 C110 122.0(3) . . ?
C116 C111 C110 120.8(3) . . ?
C111 C112 C113 121.7(4) . . ?
C111 C112 H112 119.2 . . ?
C113 C112 H112 119.2 . . ?
C114 C113 C112 120.3(4) . . ?
C114 C113 H113 119.9 . . ?
C112 C113 H113 119.9 . . ?
C113 C114 C115 119.8(4) . . ?
C113 C114 H114 120.1 . . ?
C115 C114 H114 120.1 . . ?
C114 C115 C116 119.8(4) . . ?
C114 C115 H115 120.1 . . ?
C116 C115 H115 120.1 . . ?
C115 C116 C111 121.2(4) . . ?
C115 C116 H116 119.4 . . ?
C111 C116 H116 119.4 . . ?
C135 B1 C129 109.0(3) . . ?
C135 B1 C117 110.3(3) . . ?
C129 B1 C117 109.0(3) . . ?
C135 B1 C123 108.6(3) . . ?
C129 B1 C123 112.9(3) . . ?
C117 B1 C123 107.1(3) . . ?
C118 C117 C122 115.2(4) . . ?
C118 C117 B1 122.6(4) . . ?
C122 C117 B1 122.2(3) . . ?
C117 C118 C119 122.2(5) . . ?
C117 C118 H118 118.9 . . ?
C119 C118 H118 118.9 . . ?
C120 C119 C118 119.9(5) . . ?
C120 C119 H119 120.0 . . ?
C118 C119 H119 120.0 . . ?
C121 C120 C119 119.7(5) . . ?
C121 C120 H120 120.1 . . ?
C119 C120 H120 120.1 . . ?
C120 C121 C122 119.2(5) . . ?
C120 C121 H121 120.4 . . ?
C122 C121 H121 120.4 . . ?
C121 C122 C117 123.7(5) . . ?
C121 C122 H122 118.1 . . ?
C117 C122 H122 118.1 . . ?
C128 C123 C124 114.4(3) . . ?
C128 C123 B1 124.2(3) . . ?
C124 C123 B1 121.1(3) . . ?
C125 C124 C123 123.6(3) . . ?
C125 C124 H124 118.2 . . ?
C123 C124 H124 118.2 . . ?
C124 C125 C126 120.1(4) . . ?
C124 C125 H125 120.0 . . ?
C126 C125 H125 120.0 . . ?
C127 C126 C125 118.3(4) . . ?
C127 C126 H126 120.9 . . ?
C125 C126 H126 120.9 . . ?
C126 C127 C128 120.9(4) . . ?
C126 C127 H127 119.5 . . ?
C128 C127 H127 119.5 . . ?
C123 C128 C127 122.7(4) . . ?
C123 C128 H128 118.7 . . ?
C127 C128 H128 118.7 . . ?
C134 C129 C130 114.0(3) . . ?
C134 C129 B1 123.5(3) . . ?
C130 C129 B1 122.5(3) . . ?
C131 C130 C129 123.1(3) . . ?
C131 C130 H130 118.4 . . ?
C129 C130 H130 118.4 . . ?
C132 C131 C130 120.7(4) . . ?
C132 C131 H131 119.6 . . ?
C130 C131 H131 119.6 . . ?
C133 C132 C131 118.9(3) . . ?
C133 C132 H132 120.6 . . ?
C131 C132 H132 120.6 . . ?
C132 C133 C134 119.8(4) . . ?
C132 C133 H133 120.1 . . ?
C134 C133 H133 120.1 . . ?
C129 C134 C133 123.5(3) . . ?
C129 C134 H134 118.3 . . ?
C133 C134 H134 118.3 . . ?
C136 C135 C140 113.8(3) . . ?
C136 C135 B1 122.9(3) . . ?
C140 C135 B1 123.3(3) . . ?
C137 C136 C135 123.4(3) . . ?
C137 C136 H136 118.3 . . ?
C135 C136 H136 118.3 . . ?
C138 C137 C136 120.3(4) . . ?
C138 C137 H137 119.9 . . ?
C136 C137 H137 119.9 . . ?
C137 C138 C139 119.1(4) . . ?
C137 C138 H138 120.5 . . ?
C139 C138 H138 120.5 . . ?
C138 C139 C140 119.7(4) . . ?
C138 C139 H139 120.1 . . ?
C140 C139 H139 120.1 . . ?
C139 C140 C135 123.7(4) . . ?
C139 C140 H140 118.2 . . ?
C135 C140 H140 118.2 . . ?
C147 B2 C153 112.1(3) . . ?
C147 B2 C159 109.4(3) . . ?
C153 B2 C159 108.0(3) . . ?
C147 B2 C141 109.0(3) . . ?
C153 B2 C141 109.3(3) . . ?
C159 B2 C141 109.0(3) . . ?
C146 C141 C142 114.4(4) . . ?
C146 C141 B2 123.7(4) . . ?
C142 C141 B2 121.8(3) . . ?
C143 C142 C141 123.8(4) . . ?
C143 C142 H142 118.1 . . ?
C141 C142 H142 118.1 . . ?
C144 C143 C142 120.5(5) . . ?
C144 C143 H143 119.7 . . ?
C142 C143 H143 119.7 . . ?
C143 C144 C145 119.2(4) . . ?
C143 C144 H144 120.4 . . ?
C145 C144 H144 120.4 . . ?
C144 C145 C146 120.8(4) . . ?
C144 C145 H145 119.6 . . ?
C146 C145 H145 119.6 . . ?
C141 C146 C145 121.4(4) . . ?
C141 C146 H146 119.3 . . ?
C145 C146 H146 119.3 . . ?
C152 C147 C148 113.9(3) . . ?
C152 C147 B2 122.7(3) . . ?
C148 C147 B2 123.3(3) . . ?
C149 C148 C147 123.1(4) . . ?
C149 C148 H148 118.4 . . ?
C147 C148 H148 118.4 . . ?
C150 C149 C148 120.8(4) . . ?
C150 C149 H149 119.6 . . ?
C148 C149 H149 119.6 . . ?
C151 C150 C149 118.2(4) . . ?
C151 C150 H150 120.9 . . ?
C149 C150 H150 120.9 . . ?
C150 C151 C152 120.3(4) . . ?
C150 C151 H151 119.8 . . ?
C152 C151 H151 119.8 . . ?
C151 C152 C147 123.7(3) . . ?
C151 C152 H152 118.1 . . ?
C147 C152 H152 118.1 . . ?
C154 C153 C158 114.6(3) . . ?
C154 C153 B2 123.2(3) . . ?
C158 C153 B2 122.1(3) . . ?
C153 C154 C155 123.1(4) . . ?
C153 C154 H154 118.4 . . ?
C155 C154 H154 118.4 . . ?
C156 C155 C154 120.0(4) . . ?
C156 C155 H155 120.0 . . ?
C154 C155 H155 120.0 . . ?
C155 C156 C157 119.1(4) . . ?
C155 C156 H156 120.5 . . ?
C157 C156 H156 120.5 . . ?
C156 C157 C158 120.3(4) . . ?
C156 C157 H157 119.8 . . ?
C158 C157 H157 119.8 . . ?
C157 C158 C153 122.8(4) . . ?
C157 C158 H158 118.6 . . ?
C153 C158 H158 118.6 . . ?
C164 C159 C160 114.3(3) . . ?
C164 C159 B2 122.9(3) . . ?
C160 C159 B2 122.7(3) . . ?
C161 C160 C159 123.3(4) . . ?
C161 C160 H160 118.3 . . ?
C159 C160 H160 118.3 . . ?
C162 C161 C160 120.0(3) . . ?
C162 C161 H161 120.0 . . ?
C160 C161 H161 120.0 . . ?
C161 C162 C163 118.9(3) . . ?
C161 C162 H162 120.6 . . ?
C163 C162 H162 120.6 . . ?
C162 C163 C164 120.2(3) . . ?
C162 C163 H163 119.9 . . ?
C164 C163 H163 119.9 . . ?
C163 C164 C159 123.3(3) . . ?
C163 C164 H164 118.3 . . ?
C159 C164 H164 118.3 . . ?
C177 B3 C183 111.2(3) . . ?
C177 B3 C171 107.6(3) . . ?
C183 B3 C171 110.3(3) . . ?
C177 B3 C165 111.8(3) . . ?
C183 B3 C165 108.1(3) . . ?
C171 B3 C165 107.9(3) . . ?
C166 C165 C170 114.8(3) . . ?
C166 C165 B3 125.0(3) . . ?
C170 C165 B3 120.2(3) . . ?
C167 C166 C165 123.5(4) . . ?
C167 C166 H166 118.2 . . ?
C165 C166 H166 118.2 . . ?
C168 C167 C166 120.1(4) . . ?
C168 C167 H167 119.9 . . ?
C166 C167 H167 119.9 . . ?
C167 C168 C169 119.5(4) . . ?
C167 C168 H168 120.3 . . ?
C169 C168 H168 120.3 . . ?
C168 C169 C170 120.2(4) . . ?
C168 C169 H169 119.9 . . ?
C170 C169 H169 119.9 . . ?
C165 C170 C169 121.8(4) . . ?
C165 C170 H170 119.1 . . ?
C169 C170 H170 119.1 . . ?
C172 C171 C176 115.0(3) . . ?
C172 C171 B3 126.2(3) . . ?
C176 C171 B3 118.7(3) . . ?
C171 C172 C173 123.1(3) . . ?
C171 C172 H172 118.4 . . ?
C173 C172 H172 118.4 . . ?
C174 C173 C172 120.1(4) . . ?
C174 C173 H173 120.0 . . ?
C172 C173 H173 120.0 . . ?
C175 C174 C173 118.3(4) . . ?
C175 C174 H174 120.9 . . ?
C173 C174 H174 120.9 . . ?
C176 C175 C174 120.8(4) . . ?
C176 C175 H175 119.6 . . ?
C174 C175 H175 119.6 . . ?
C175 C176 C171 122.6(4) . . ?
C175 C176 H176 118.7 . . ?
C171 C176 H176 118.7 . . ?
C182 C177 C178 114.1(3) . . ?
C182 C177 B3 120.9(3) . . ?
C178 C177 B3 124.9(3) . . ?
C179 C178 C177 122.7(4) . . ?
C179 C178 H178 118.7 . . ?
C177 C178 H178 118.7 . . ?
C180 C179 C178 120.8(4) . . ?
C180 C179 H179 119.6 . . ?
C178 C179 H179 119.6 . . ?
C181 C180 C179 118.8(4) . . ?
C181 C180 H180 120.6 . . ?
C179 C180 H180 120.6 . . ?
C180 C181 C182 119.9(4) . . ?
C180 C181 H181 120.1 . . ?
C182 C181 H181 120.1 . . ?
C181 C182 C177 123.6(4) . . ?
C181 C182 H182 118.2 . . ?
C177 C182 H182 118.2 . . ?
C184 C183 C188 114.8(3) . . ?
C184 C183 B3 125.3(3) . . ?
C188 C183 B3 119.9(3) . . ?
C185 C184 C183 122.9(3) . . ?
C185 C184 H184 118.5 . . ?
C183 C184 H184 118.5 . . ?
C186 C185 C184 120.4(4) . . ?
C186 C185 H185 119.8 . . ?
C184 C185 H185 119.8 . . ?
C185 C186 C187 118.8(3) . . ?
C185 C186 H186 120.6 . . ?
C187 C186 H186 120.6 . . ?
C186 C187 C188 120.4(3) . . ?
C186 C187 H187 119.8 . . ?
C188 C187 H187 119.8 . . ?
C187 C188 C183 122.6(3) . . ?
C187 C188 H188 118.7 . . ?
C183 C188 H188 118.7 . . ?
C195 B4 C201 113.5(3) . . ?
C195 B4 C189 111.8(3) . . ?
C201 B4 C189 106.1(3) . . ?
C195 B4 C207 106.3(3) . . ?
C201 B4 C207 110.9(3) . . ?
C189 B4 C207 108.3(3) . . ?
C194 C189 C190 115.4(3) . . ?
C194 C189 B4 124.3(3) . . ?
C190 C189 B4 120.2(3) . . ?
C191 C190 C189 122.9(4) . . ?
C191 C190 H190 118.5 . . ?
C189 C190 H190 118.5 . . ?
C192 C191 C190 119.8(4) . . ?
C192 C191 H191 120.1 . . ?
C190 C191 H191 120.1 . . ?
C193 C192 C191 119.5(4) . . ?
C193 C192 H192 120.2 . . ?
C191 C192 H192 120.2 . . ?
C192 C193 C194 119.7(4) . . ?
C192 C193 H193 120.2 . . ?
C194 C193 H193 120.2 . . ?
C189 C194 C193 122.6(4) . . ?
C189 C194 H194 118.7 . . ?
C193 C194 H194 118.7 . . ?
C200 C195 C196 112.8(3) . . ?
C200 C195 B4 124.6(3) . . ?
C196 C195 B4 122.3(3) . . ?
C197 C196 C195 124.4(4) . . ?
C197 C196 H196 117.8 . . ?
C195 C196 H196 117.8 . . ?
C198 C197 C196 120.0(4) . . ?
C198 C197 H197 120.0 . . ?
C196 C197 H197 120.0 . . ?
C199 C198 C197 118.7(4) . . ?
C199 C198 H198 120.6 . . ?
C197 C198 H198 120.6 . . ?
C198 C199 C200 120.7(4) . . ?
C198 C199 H199 119.6 . . ?
C200 C199 H199 119.6 . . ?
C195 C200 C199 123.4(4) . . ?
C195 C200 H200 118.3 . . ?
C199 C200 H200 118.3 . . ?
C206 C201 C202 114.7(3) . . ?
C206 C201 B4 125.4(3) . . ?
C202 C201 B4 119.9(3) . . ?
C203 C202 C201 123.0(4) . . ?
C203 C202 H202 118.5 . . ?
C201 C202 H202 118.5 . . ?
C204 C203 C202 120.2(4) . . ?
C204 C203 H203 119.9 . . ?
C202 C203 H203 119.9 . . ?
C205 C204 C203 118.8(4) . . ?
C205 C204 H204 120.6 . . ?
C203 C204 H204 120.6 . . ?
C204 C205 C206 120.4(4) . . ?
C204 C205 H205 119.8 . . ?
C206 C205 H205 119.8 . . ?
C201 C206 C205 122.8(4) . . ?
C201 C206 H206 118.6 . . ?
C205 C206 H206 118.6 . . ?
C212 C207 C208 115.4(3) . . ?
C212 C207 B4 126.2(3) . . ?
C208 C207 B4 118.4(3) . . ?
C209 C208 C207 123.3(4) . . ?
C209 C208 H208 118.4 . . ?
C207 C208 H208 118.4 . . ?
C210 C209 C208 119.6(4) . . ?
C210 C209 H209 120.2 . . ?
C208 C209 H209 120.2 . . ?
C209 C210 C211 119.6(4) . . ?
C209 C210 H210 120.2 . . ?
C211 C210 H210 120.2 . . ?
C210 C211 C212 119.9(4) . . ?
C210 C211 H211 120.0 . . ?
C212 C211 H211 120.0 . . ?
C207 C212 C211 122.1(3) . . ?
C207 C212 H212 118.9 . . ?
C211 C212 H212 118.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Fe1 O1 C22 12.2(2) . . . . ?
N1 Fe1 O1 C22 -16.4(5) . . . . ?
N3 Fe1 O1 C22 -171.3(2) . . . . ?
N2 Fe1 O1 C22 -75.3(2) . . . . ?
N4 Fe1 O1 C22 100.6(2) . . . . ?
O1 Fe1 O3 C23 -20.01(19) . . . . ?
N1 Fe1 O3 C23 153.7(2) . . . . ?
N3 Fe1 O3 C23 -179(25) . . . . ?
N2 Fe1 O3 C23 79.2(2) . . . . ?
N4 Fe1 O3 C23 -127.6(2) . . . . ?
O1 Fe1 N1 C1 -22.9(5) . . . . ?
O3 Fe1 N1 C1 -50.7(2) . . . . ?
N3 Fe1 N1 C1 133.5(2) . . . . ?
N2 Fe1 N1 C1 38.3(2) . . . . ?
N4 Fe1 N1 C1 -143.0(2) . . . . ?
O1 Fe1 N1 C15 97.6(5) . . . . ?
O3 Fe1 N1 C15 69.8(2) . . . . ?
N3 Fe1 N1 C15 -106.0(2) . . . . ?
N2 Fe1 N1 C15 158.9(2) . . . . ?
N4 Fe1 N1 C15 -22.5(2) . . . . ?
O1 Fe1 N1 C8 -142.2(4) . . . . ?
O3 Fe1 N1 C8 -169.9(2) . . . . ?
N3 Fe1 N1 C8 14.3(2) . . . . ?
N2 Fe1 N1 C8 -80.9(2) . . . . ?
N4 Fe1 N1 C8 97.8(2) . . . . ?
O1 Fe1 N2 C6 -30.7(3) . . . . ?
O3 Fe1 N2 C6 -106.9(3) . . . . ?
N1 Fe1 N2 C6 160.9(3) . . . . ?
N3 Fe1 N2 C6 81.9(3) . . . . ?
N4 Fe1 N2 C6 158.0(3) . . . . ?
O1 Fe1 N2 C2 143.8(2) . . . . ?
O3 Fe1 N2 C2 67.6(2) . . . . ?
N1 Fe1 N2 C2 -24.6(2) . . . . ?
N3 Fe1 N2 C2 -103.6(2) . . . . ?
N4 Fe1 N2 C2 -27.5(3) . . . . ?
O1 Fe1 N3 C13 -17.1(3) . . . . ?
O3 Fe1 N3 C13 140.6(5) . . . . ?
N1 Fe1 N3 C13 168.5(3) . . . . ?
N2 Fe1 N3 C13 -117.6(3) . . . . ?
N4 Fe1 N3 C13 88.7(3) . . . . ?
O1 Fe1 N3 C9 174.1(2) . . . . ?
O3 Fe1 N3 C9 -28.2(7) . . . . ?
N1 Fe1 N3 C9 -0.3(2) . . . . ?
N2 Fe1 N3 C9 73.6(2) . . . . ?
N4 Fe1 N3 C9 -80.1(2) . . . . ?
O1 Fe1 N4 C20 36.4(3) . . . . ?
O3 Fe1 N4 C20 112.9(3) . . . . ?
N1 Fe1 N4 C20 -155.5(3) . . . . ?
N3 Fe1 N4 C20 -74.1(3) . . . . ?
N2 Fe1 N4 C20 -152.7(3) . . . . ?
O1 Fe1 N4 C16 -172.3(2) . . . . ?
O3 Fe1 N4 C16 -95.7(2) . . . . ?
N1 Fe1 N4 C16 -4.2(2) . . . . ?
N3 Fe1 N4 C16 77.2(2) . . . . ?
N2 Fe1 N4 C16 -1.3(3) . . . . ?
C15 N1 C1 C2 -164.6(3) . . . . ?
C8 N1 C1 C2 70.1(4) . . . . ?
Fe1 N1 C1 C2 -48.2(3) . . . . ?
C6 N2 C2 C3 1.2(5) . . . . ?
Fe1 N2 C2 C3 -174.0(3) . . . . ?
C6 N2 C2 C1 -179.8(3) . . . . ?
Fe1 N2 C2 C1 5.0(4) . . . . ?
N1 C1 C2 N2 29.0(4) . . . . ?
N1 C1 C2 C3 -151.9(3) . . . . ?
N2 C2 C3 C4 0.7(6) . . . . ?
C1 C2 C3 C4 -178.3(4) . . . . ?
C2 C3 C4 C5 -1.7(6) . . . . ?
C3 C4 C5 C6 1.0(6) . . . . ?
C2 N2 C6 C5 -2.0(5) . . . . ?
Fe1 N2 C6 C5 172.2(2) . . . . ?
C2 N2 C6 C7 177.6(3) . . . . ?
Fe1 N2 C6 C7 -8.2(4) . . . . ?
C4 C5 C6 N2 0.9(5) . . . . ?
C4 C5 C6 C7 -178.6(4) . . . . ?
C1 N1 C8 C9 -142.5(3) . . . . ?
C15 N1 C8 C9 91.4(3) . . . . ?
Fe1 N1 C8 C9 -25.9(4) . . . . ?
C13 N3 C9 C10 -0.7(5) . . . . ?
Fe1 N3 C9 C10 169.5(3) . . . . ?
C13 N3 C9 C8 175.5(3) . . . . ?
Fe1 N3 C9 C8 -14.3(4) . . . . ?
N1 C8 C9 N3 28.1(5) . . . . ?
N1 C8 C9 C10 -155.6(3) . . . . ?
N3 C9 C10 C11 1.7(5) . . . . ?
C8 C9 C10 C11 -174.5(3) . . . . ?
C9 C10 C11 C12 -1.8(6) . . . . ?
C10 C11 C12 C13 1.0(6) . . . . ?
C9 N3 C13 C12 -0.1(5) . . . . ?
Fe1 N3 C13 C12 -168.4(2) . . . . ?
C9 N3 C13 C14 -178.5(3) . . . . ?
Fe1 N3 C13 C14 13.2(5) . . . . ?
C11 C12 C13 N3 0.0(5) . . . . ?
C11 C12 C13 C14 178.3(4) . . . . ?
C1 N1 C15 C16 161.5(3) . . . . ?
C8 N1 C15 C16 -73.7(3) . . . . ?
Fe1 N1 C15 C16 45.2(3) . . . . ?
C20 N4 C16 C17 4.5(5) . . . . ?
Fe1 N4 C16 C17 -149.6(3) . . . . ?
C20 N4 C16 C15 -174.7(3) . . . . ?
Fe1 N4 C16 C15 31.2(3) . . . . ?
N1 C15 C16 N4 -54.0(4) . . . . ?
N1 C15 C16 C17 126.8(4) . . . . ?
N4 C16 C17 C18 -0.1(6) . . . . ?
C15 C16 C17 C18 179.1(4) . . . . ?
C16 C17 C18 C19 -3.5(6) . . . . ?
C17 C18 C19 C20 2.6(6) . . . . ?
C16 N4 C20 C19 -5.5(5) . . . . ?
Fe1 N4 C20 C19 143.3(3) . . . . ?
C16 N4 C20 C21 172.7(3) . . . . ?
Fe1 N4 C20 C21 -38.5(4) . . . . ?
C18 C19 C20 N4 2.0(6) . . . . ?
C18 C19 C20 C21 -176.2(4) . . . . ?
Fe1 O1 C22 O2 177.0(2) . . . . ?
Fe1 O1 C22 C23 -2.2(4) . . . . ?
Fe1 O3 C23 C22 23.7(3) . . . . ?
Fe1 O3 C23 C24 -99.5(2) . . . . ?
O2 C22 C23 O3 165.5(3) . . . . ?
O1 C22 C23 O3 -15.2(4) . . . . ?
O2 C22 C23 C24 -73.3(4) . . . . ?
O1 C22 C23 C24 106.0(3) . . . . ?
O3 C23 C24 C29 142.1(3) . . . . ?
C22 C23 C24 C29 21.4(5) . . . . ?
O3 C23 C24 C25 -35.3(4) . . . . ?
C22 C23 C24 C25 -156.0(3) . . . . ?
C29 C24 C25 C26 -0.1(6) . . . . ?
C23 C24 C25 C26 177.5(4) . . . . ?
C24 C25 C26 C27 -0.2(7) . . . . ?
C25 C26 C27 C28 0.1(7) . . . . ?
C26 C27 C28 C29 0.4(7) . . . . ?
C25 C24 C29 C28 0.6(6) . . . . ?
C23 C24 C29 C28 -176.9(4) . . . . ?
C27 C28 C29 C24 -0.7(7) . . . . ?
O6 Fe2 O4 C51 10.6(2) . . . . ?
N5 Fe2 O4 C51 -19.3(5) . . . . ?
N7 Fe2 O4 C51 -174.8(2) . . . . ?
N8 Fe2 O4 C51 -78.9(2) . . . . ?
N6 Fe2 O4 C51 94.4(2) . . . . ?
O4 Fe2 O6 C52 -18.39(19) . . . . ?
N5 Fe2 O6 C52 153.5(2) . . . . ?
N7 Fe2 O6 C52 -171.7(4) . . . . ?
N8 Fe2 O6 C52 79.0(2) . . . . ?
N6 Fe2 O6 C52 -128.6(2) . . . . ?
O4 Fe2 N5 C30 96.6(4) . . . . ?
O6 Fe2 N5 C30 67.8(2) . . . . ?
N7 Fe2 N5 C30 -105.9(2) . . . . ?
N8 Fe2 N5 C30 159.2(2) . . . . ?
N6 Fe2 N5 C30 -21.2(2) . . . . ?
O4 Fe2 N5 C44 -24.0(4) . . . . ?
O6 Fe2 N5 C44 -52.8(2) . . . . ?
N7 Fe2 N5 C44 133.5(2) . . . . ?
N8 Fe2 N5 C44 38.63(19) . . . . ?
N6 Fe2 N5 C44 -141.8(2) . . . . ?
O4 Fe2 N5 C37 -142.8(3) . . . . ?
O6 Fe2 N5 C37 -171.6(2) . . . . ?
N7 Fe2 N5 C37 14.8(2) . . . . ?
N8 Fe2 N5 C37 -80.1(2) . . . . ?
N6 Fe2 N5 C37 99.4(2) . . . . ?
O4 Fe2 N7 C42 -21.0(3) . . . . ?
O6 Fe2 N7 C42 130.5(5) . . . . ?
N5 Fe2 N7 C42 165.8(3) . . . . ?
N8 Fe2 N7 C42 -120.3(3) . . . . ?
N6 Fe2 N7 C42 87.1(3) . . . . ?
O4 Fe2 N7 C38 177.0(2) . . . . ?
O6 Fe2 N7 C38 -31.5(6) . . . . ?
N5 Fe2 N7 C38 3.8(2) . . . . ?
N8 Fe2 N7 C38 77.7(2) . . . . ?
N6 Fe2 N7 C38 -74.9(2) . . . . ?
O4 Fe2 N6 C31 -163.0(2) . . . . ?
O6 Fe2 N6 C31 -88.3(2) . . . . ?
N5 Fe2 N6 C31 1.6(2) . . . . ?
N7 Fe2 N6 C31 84.0(2) . . . . ?
N8 Fe2 N6 C31 2.5(4) . . . . ?
O4 Fe2 N6 C35 32.1(3) . . . . ?
O6 Fe2 N6 C35 106.8(3) . . . . ?
N5 Fe2 N6 C35 -163.3(3) . . . . ?
N7 Fe2 N6 C35 -80.8(3) . . . . ?
N8 Fe2 N6 C35 -162.4(3) . . . . ?
O4 Fe2 N8 C45 136.9(2) . . . . ?
O6 Fe2 N8 C45 60.9(2) . . . . ?
N5 Fe2 N8 C45 -28.4(2) . . . . ?
N7 Fe2 N8 C45 -108.6(2) . . . . ?
N6 Fe2 N8 C45 -29.4(3) . . . . ?
O4 Fe2 N8 C49 -33.3(3) . . . . ?
O6 Fe2 N8 C49 -109.2(3) . . . . ?
N5 Fe2 N8 C49 161.5(3) . . . . ?
N7 Fe2 N8 C49 81.3(3) . . . . ?
N6 Fe2 N8 C49 160.5(2) . . . . ?
C44 N5 C30 C31 155.0(3) . . . . ?
C37 N5 C30 C31 -80.0(3) . . . . ?
Fe2 N5 C30 C31 37.9(3) . . . . ?
C35 N6 C31 C32 2.3(5) . . . . ?
Fe2 N6 C31 C32 -164.1(3) . . . . ?
C35 N6 C31 C30 -174.4(3) . . . . ?
Fe2 N6 C31 C30 19.2(4) . . . . ?
N5 C30 C31 N6 -39.4(4) . . . . ?
N5 C30 C31 C32 143.9(4) . . . . ?
N6 C31 C32 C33 -0.3(7) . . . . ?
C30 C31 C32 C33 176.3(5) . . . . ?
C31 C32 C33 C34 -1.3(9) . . . . ?
C32 C33 C34 C35 0.8(9) . . . . ?
C31 N6 C35 C34 -2.8(5) . . . . ?
Fe2 N6 C35 C34 161.2(3) . . . . ?
C31 N6 C35 C36 175.9(3) . . . . ?
Fe2 N6 C35 C36 -20.1(5) . . . . ?
C33 C34 C35 N6 1.3(7) . . . . ?
C33 C34 C35 C36 -177.4(5) . . . . ?
C30 N5 C37 C38 88.3(3) . . . . ?
C44 N5 C37 C38 -146.3(3) . . . . ?
Fe2 N5 C37 C38 -30.7(3) . . . . ?
C42 N7 C38 C39 -2.6(5) . . . . ?
Fe2 N7 C38 C39 161.3(3) . . . . ?
C42 N7 C38 C37 173.6(3) . . . . ?
Fe2 N7 C38 C37 -22.6(3) . . . . ?
N5 C37 C38 N7 37.5(4) . . . . ?
N5 C37 C38 C39 -146.3(3) . . . . ?
N7 C38 C39 C40 0.7(5) . . . . ?
C37 C38 C39 C40 -175.3(3) . . . . ?
C38 C39 C40 C41 1.4(5) . . . . ?
C39 C40 C41 C42 -1.6(5) . . . . ?
C38 N7 C42 C41 2.4(5) . . . . ?
Fe2 N7 C42 C41 -158.5(2) . . . . ?
C38 N7 C42 C43 -175.6(3) . . . . ?
Fe2 N7 C42 C43 23.5(4) . . . . ?
C40 C41 C42 N7 -0.4(5) . . . . ?
C40 C41 C42 C43 177.6(3) . . . . ?
C30 N5 C44 C45 -164.2(3) . . . . ?
C37 N5 C44 C45 70.6(3) . . . . ?
Fe2 N5 C44 C45 -45.5(3) . . . . ?
C49 N8 C45 C46 3.4(5) . . . . ?
Fe2 N8 C45 C46 -167.9(3) . . . . ?
C49 N8 C45 C44 -177.3(3) . . . . ?
Fe2 N8 C45 C44 11.4(3) . . . . ?
N5 C44 C45 N8 22.9(4) . . . . ?
N5 C44 C45 C46 -157.8(3) . . . . ?
N8 C45 C46 C47 -1.4(5) . . . . ?
C44 C45 C46 C47 179.3(3) . . . . ?
C45 C46 C47 C48 -1.6(6) . . . . ?
C46 C47 C48 C49 2.4(6) . . . . ?
C45 N8 C49 C48 -2.5(5) . . . . ?
Fe2 N8 C49 C48 167.1(2) . . . . ?
C45 N8 C49 C50 175.9(3) . . . . ?
Fe2 N8 C49 C50 -14.6(4) . . . . ?
C47 C48 C49 N8 -0.4(5) . . . . ?
C47 C48 C49 C50 -178.7(4) . . . . ?
Fe2 O4 C51 O5 178.0(2) . . . . ?
Fe2 O4 C51 C52 -1.0(4) . . . . ?
Fe2 O6 C52 C53 -101.8(2) . . . . ?
Fe2 O6 C52 C51 22.1(3) . . . . ?
O5 C51 C52 O6 166.3(3) . . . . ?
O4 C51 C52 O6 -14.6(4) . . . . ?
O5 C51 C52 C53 -72.8(4) . . . . ?
O4 C51 C52 C53 106.3(3) . . . . ?
O6 C52 C53 C54 124.7(3) . . . . ?
C51 C52 C53 C54 4.6(5) . . . . ?
O6 C52 C53 C58 -54.0(4) . . . . ?
C51 C52 C53 C58 -174.1(3) . . . . ?
C58 C53 C54 C55 2.3(6) . . . . ?
C52 C53 C54 C55 -176.4(4) . . . . ?
C53 C54 C55 C56 -1.9(7) . . . . ?
C54 C55 C56 C57 0.2(7) . . . . ?
C55 C56 C57 C58 0.9(8) . . . . ?
C54 C53 C58 C57 -1.2(6) . . . . ?
C52 C53 C58 C57 177.5(4) . . . . ?
C56 C57 C58 C53 -0.4(7) . . . . ?
O9 Fe3 O7 C80 6.9(2) . . . . ?
N9 Fe3 O7 C80 -27.4(6) . . . . ?
N11 Fe3 O7 C80 -178.8(2) . . . . ?
N10 Fe3 O7 C80 -81.1(2) . . . . ?
N12 Fe3 O7 C80 94.2(2) . . . . ?
O7 Fe3 O9 C81 -13.46(19) . . . . ?
N9 Fe3 O9 C81 160.5(2) . . . . ?
N11 Fe3 O9 C81 -153.8(6) . . . . ?
N10 Fe3 O9 C81 86.0(2) . . . . ?
N12 Fe3 O9 C81 -121.2(2) . . . . ?
O7 Fe3 N9 C59 -16.5(6) . . . . ?
O9 Fe3 N9 C59 -49.9(2) . . . . ?
N11 Fe3 N9 C59 136.2(2) . . . . ?
N10 Fe3 N9 C59 39.01(19) . . . . ?
N12 Fe3 N9 C59 -140.5(2) . . . . ?
O7 Fe3 N9 C73 104.0(5) . . . . ?
O9 Fe3 N9 C73 70.6(2) . . . . ?
N11 Fe3 N9 C73 -103.2(2) . . . . ?
N10 Fe3 N9 C73 159.6(2) . . . . ?
N12 Fe3 N9 C73 -20.0(2) . . . . ?
O7 Fe3 N9 C66 -135.4(5) . . . . ?
O9 Fe3 N9 C66 -168.8(2) . . . . ?
N11 Fe3 N9 C66 17.31(19) . . . . ?
N10 Fe3 N9 C66 -79.9(2) . . . . ?
N12 Fe3 N9 C66 100.5(2) . . . . ?
O7 Fe3 N10 C64 -29.2(3) . . . . ?
O9 Fe3 N10 C64 -105.4(3) . . . . ?
N9 Fe3 N10 C64 159.7(3) . . . . ?
N11 Fe3 N10 C64 81.9(3) . . . . ?
N12 Fe3 N10 C64 160.7(2) . . . . ?
O7 Fe3 N10 C60 145.4(2) . . . . ?
O9 Fe3 N10 C60 69.3(2) . . . . ?
N9 Fe3 N10 C60 -25.6(2) . . . . ?
N11 Fe3 N10 C60 -103.4(2) . . . . ?
N12 Fe3 N10 C60 -24.7(3) . . . . ?
O7 Fe3 N11 C71 -19.4(3) . . . . ?
O9 Fe3 N11 C71 119.2(6) . . . . ?
N9 Fe3 N11 C71 165.8(3) . . . . ?
N10 Fe3 N11 C71 -120.8(3) . . . . ?
N12 Fe3 N11 C71 86.3(3) . . . . ?
O7 Fe3 N11 C67 174.7(2) . . . . ?
O9 Fe3 N11 C67 -46.7(7) . . . . ?
N9 Fe3 N11 C67 -0.1(2) . . . . ?
N10 Fe3 N11 C67 73.3(2) . . . . ?
N12 Fe3 N11 C67 -79.6(2) . . . . ?
O7 Fe3 N12 C74 -176.9(2) . . . . ?
O9 Fe3 N12 C74 -100.8(2) . . . . ?
N9 Fe3 N12 C74 -6.2(2) . . . . ?
N11 Fe3 N12 C74 74.6(2) . . . . ?
N10 Fe3 N12 C74 -7.2(3) . . . . ?
O7 Fe3 N12 C78 31.5(3) . . . . ?
O9 Fe3 N12 C78 107.6(3) . . . . ?
N9 Fe3 N12 C78 -157.9(3) . . . . ?
N11 Fe3 N12 C78 -77.0(3) . . . . ?
N10 Fe3 N12 C78 -158.8(2) . . . . ?
C73 N9 C59 C60 -165.7(3) . . . . ?
C66 N9 C59 C60 69.0(3) . . . . ?
Fe3 N9 C59 C60 -48.5(3) . . . . ?
C64 N10 C60 C61 0.7(5) . . . . ?
Fe3 N10 C60 C61 -174.7(3) . . . . ?
C64 N10 C60 C59 -178.5(3) . . . . ?
Fe3 N10 C60 C59 6.2(3) . . . . ?
N9 C59 C60 N10 28.5(4) . . . . ?
N9 C59 C60 C61 -150.7(3) . . . . ?
N10 C60 C61 C62 0.7(6) . . . . ?
C59 C60 C61 C62 179.8(3) . . . . ?
C60 C61 C62 C63 -1.6(6) . . . . ?
C61 C62 C63 C64 1.2(6) . . . . ?
C60 N10 C64 C63 -1.2(5) . . . . ?
Fe3 N10 C64 C63 173.2(2) . . . . ?
C60 N10 C64 C65 177.6(3) . . . . ?
Fe3 N10 C64 C65 -8.0(4) . . . . ?
C62 C63 C64 N10 0.2(5) . . . . ?
C62 C63 C64 C65 -178.5(4) . . . . ?
C59 N9 C66 C67 -147.8(3) . . . . ?
C73 N9 C66 C67 86.1(3) . . . . ?
Fe3 N9 C66 C67 -32.0(3) . . . . ?
C71 N11 C67 C68 -1.5(5) . . . . ?
Fe3 N11 C67 C68 166.0(3) . . . . ?
C71 N11 C67 C66 174.3(3) . . . . ?
Fe3 N11 C67 C66 -18.2(3) . . . . ?
N9 C66 C67 N11 35.1(4) . . . . ?
N9 C66 C67 C68 -149.0(3) . . . . ?
N11 C67 C68 C69 1.1(5) . . . . ?
C66 C67 C68 C69 -174.7(3) . . . . ?
C67 C68 C69 C70 -0.2(5) . . . . ?
C68 C69 C70 C71 -0.1(6) . . . . ?
C67 N11 C71 C70 1.2(5) . . . . ?
Fe3 N11 C71 C70 -163.9(3) . . . . ?
C67 N11 C71 C72 -178.1(3) . . . . ?
Fe3 N11 C71 C72 16.9(5) . . . . ?
C69 C70 C71 N11 -0.4(5) . . . . ?
C69 C70 C71 C72 178.9(4) . . . . ?
C59 N9 C73 C74 158.9(3) . . . . ?
C66 N9 C73 C74 -76.1(3) . . . . ?
Fe3 N9 C73 C74 42.6(3) . . . . ?
C78 N12 C74 C75 5.5(5) . . . . ?
Fe3 N12 C74 C75 -148.8(3) . . . . ?
C78 N12 C74 C73 -173.5(3) . . . . ?
Fe3 N12 C74 C73 32.2(3) . . . . ?
N9 C73 C74 N12 -52.3(4) . . . . ?
N9 C73 C74 C75 128.7(3) . . . . ?
N12 C74 C75 C76 -0.4(5) . . . . ?
C73 C74 C75 C76 178.5(3) . . . . ?
C74 C75 C76 C77 -3.5(6) . . . . ?
C75 C76 C77 C78 2.3(6) . . . . ?
C74 N12 C78 C77 -6.7(5) . . . . ?
Fe3 N12 C78 C77 142.7(3) . . . . ?
C74 N12 C78 C79 171.0(3) . . . . ?
Fe3 N12 C78 C79 -39.6(4) . . . . ?
C76 C77 C78 N12 3.0(6) . . . . ?
C76 C77 C78 C79 -174.7(4) . . . . ?
Fe3 O7 C80 O8 -179.1(2) . . . . ?
Fe3 O7 C80 C81 0.6(4) . . . . ?
Fe3 O9 C81 C82 -107.7(2) . . . . ?
Fe3 O9 C81 C80 16.7(3) . . . . ?
O8 C80 C81 O9 167.8(3) . . . . ?
O7 C80 C81 O9 -11.9(4) . . . . ?
O8 C80 C81 C82 -68.5(4) . . . . ?
O7 C80 C81 C82 111.8(3) . . . . ?
O9 C81 C82 C83 -12.6(4) . . . . ?
C80 C81 C82 C83 -134.4(3) . . . . ?
O9 C81 C82 C87 172.4(3) . . . . ?
C80 C81 C82 C87 50.5(4) . . . . ?
C87 C82 C83 C84 -1.4(5) . . . . ?
C81 C82 C83 C84 -176.6(3) . . . . ?
C82 C83 C84 C85 2.5(6) . . . . ?
C83 C84 C85 C86 -2.0(6) . . . . ?
C84 C85 C86 C87 0.3(6) . . . . ?
C85 C86 C87 C82 0.7(6) . . . . ?
C83 C82 C87 C86 -0.2(5) . . . . ?
C81 C82 C87 C86 174.9(3) . . . . ?
N13 Fe4 O10 C109 -26.4(5) . . . . ?
O12 Fe4 O10 C109 5.0(2) . . . . ?
N15 Fe4 O10 C109 -178.7(2) . . . . ?
N14 Fe4 O10 C109 -82.5(2) . . . . ?
N16 Fe4 O10 C109 90.5(2) . . . . ?
O10 Fe4 O12 C110 -10.1(2) . . . . ?
N13 Fe4 O12 C110 163.1(2) . . . . ?
N15 Fe4 O12 C110 -163.3(6) . . . . ?
N14 Fe4 O12 C110 88.7(2) . . . . ?
N16 Fe4 O12 C110 -119.3(2) . . . . ?
O10 Fe4 N13 C102 100.2(4) . . . . ?
O12 Fe4 N13 C102 69.8(2) . . . . ?
N15 Fe4 N13 C102 -105.9(2) . . . . ?
N14 Fe4 N13 C102 158.7(2) . . . . ?
N16 Fe4 N13 C102 -20.0(2) . . . . ?
O10 Fe4 N13 C88 -20.1(5) . . . . ?
O12 Fe4 N13 C88 -50.38(19) . . . . ?
N15 Fe4 N13 C88 133.88(19) . . . . ?
N14 Fe4 N13 C88 38.46(18) . . . . ?
N16 Fe4 N13 C88 -140.22(19) . . . . ?
O10 Fe4 N13 C95 -138.3(4) . . . . ?
O12 Fe4 N13 C95 -168.7(2) . . . . ?
N15 Fe4 N13 C95 15.60(19) . . . . ?
N14 Fe4 N13 C95 -79.8(2) . . . . ?
N16 Fe4 N13 C95 101.5(2) . . . . ?
O10 Fe4 N14 C93 -28.3(3) . . . . ?
N13 Fe4 N14 C93 163.1(3) . . . . ?
O12 Fe4 N14 C93 -103.8(3) . . . . ?
N15 Fe4 N14 C93 83.5(3) . . . . ?
N16 Fe4 N14 C93 165.8(2) . . . . ?
O10 Fe4 N14 C89 140.1(2) . . . . ?
N13 Fe4 N14 C89 -28.5(2) . . . . ?
O12 Fe4 N14 C89 64.6(2) . . . . ?
N15 Fe4 N14 C89 -108.1(2) . . . . ?
N16 Fe4 N14 C89 -25.8(3) . . . . ?
O10 Fe4 N15 C100 -18.4(3) . . . . ?
N13 Fe4 N15 C100 167.8(3) . . . . ?
O12 Fe4 N15 C100 133.7(6) . . . . ?
N14 Fe4 N15 C100 -118.4(3) . . . . ?
N16 Fe4 N15 C100 89.5(3) . . . . ?
O10 Fe4 N15 C96 175.81(19) . . . . ?
N13 Fe4 N15 C96 2.0(2) . . . . ?
O12 Fe4 N15 C96 -32.1(8) . . . . ?
N14 Fe4 N15 C96 75.8(2) . . . . ?
N16 Fe4 N15 C96 -76.3(2) . . . . ?
O10 Fe4 N16 C103 -166.7(2) . . . . ?
N13 Fe4 N16 C103 1.3(2) . . . . ?
O12 Fe4 N16 C103 -91.7(2) . . . . ?
N15 Fe4 N16 C103 83.0(2) . . . . ?
N14 Fe4 N16 C103 -1.4(3) . . . . ?
O10 Fe4 N16 C107 26.3(3) . . . . ?
N13 Fe4 N16 C107 -165.8(3) . . . . ?
O12 Fe4 N16 C107 101.3(3) . . . . ?
N15 Fe4 N16 C107 -84.0(3) . . . . ?
N14 Fe4 N16 C107 -168.5(2) . . . . ?
C102 N13 C88 C89 -164.3(2) . . . . ?
C95 N13 C88 C89 71.1(3) . . . . ?
Fe4 N13 C88 C89 -45.0(3) . . . . ?
C93 N14 C89 C90 3.0(5) . . . . ?
Fe4 N14 C89 C90 -166.7(2) . . . . ?
C93 N14 C89 C88 -178.4(3) . . . . ?
Fe4 N14 C89 C88 11.9(3) . . . . ?
N13 C88 C89 N14 22.3(4) . . . . ?
N13 C88 C89 C90 -159.0(3) . . . . ?
N14 C89 C90 C91 -0.8(5) . . . . ?
C88 C89 C90 C91 -179.4(3) . . . . ?
C89 C90 C91 C92 -1.5(5) . . . . ?
C90 C91 C92 C93 1.7(5) . . . . ?
C89 N14 C93 C92 -2.7(5) . . . . ?
Fe4 N14 C93 C92 164.9(2) . . . . ?
C89 N14 C93 C94 175.5(3) . . . . ?
Fe4 N14 C93 C94 -16.8(4) . . . . ?
C91 C92 C93 N14 0.4(5) . . . . ?
C91 C92 C93 C94 -177.8(3) . . . . ?
C102 N13 C95 C96 89.6(3) . . . . ?
C88 N13 C95 C96 -146.0(3) . . . . ?
Fe4 N13 C95 C96 -30.6(3) . . . . ?
C100 N15 C96 C97 -2.0(5) . . . . ?
Fe4 N15 C96 C97 165.4(2) . . . . ?
C100 N15 C96 C95 172.4(3) . . . . ?
Fe4 N15 C96 C95 -20.2(3) . . . . ?
N13 C95 C96 N15 35.8(4) . . . . ?
N13 C95 C96 C97 -149.6(3) . . . . ?
N15 C96 C97 C98 0.9(5) . . . . ?
C95 C96 C97 C98 -173.4(3) . . . . ?
C96 C97 C98 C99 1.0(5) . . . . ?
C97 C98 C99 C100 -1.7(5) . . . . ?
C96 N15 C100 C99 1.3(5) . . . . ?
Fe4 N15 C100 C99 -163.6(2) . . . . ?
C96 N15 C100 C101 -176.5(3) . . . . ?
Fe4 N15 C100 C101 18.5(4) . . . . ?
C98 C99 C100 N15 0.5(5) . . . . ?
C98 C99 C100 C101 178.3(3) . . . . ?
C88 N13 C102 C103 152.7(3) . . . . ?
C95 N13 C102 C103 -83.2(3) . . . . ?
Fe4 N13 C102 C103 35.6(3) . . . . ?
C107 N16 C103 C104 2.9(5) . . . . ?
Fe4 N16 C103 C104 -165.5(3) . . . . ?
C107 N16 C103 C102 -173.1(3) . . . . ?
Fe4 N16 C103 C102 18.5(3) . . . . ?
N13 C102 C103 N16 -37.2(4) . . . . ?
N13 C102 C103 C104 146.7(3) . . . . ?
N16 C103 C104 C105 0.0(6) . . . . ?
C102 C103 C104 C105 175.9(4) . . . . ?
C103 C104 C105 C106 -2.0(7) . . . . ?
C104 C105 C106 C107 1.0(7) . . . . ?
C103 N16 C107 C106 -3.9(5) . . . . ?
Fe4 N16 C107 C106 162.4(3) . . . . ?
C103 N16 C107 C108 174.3(3) . . . . ?
Fe4 N16 C107 C108 -19.4(5) . . . . ?
C105 C106 C107 N16 2.0(6) . . . . ?
C105 C106 C107 C108 -176.1(4) . . . . ?
Fe4 O10 C109 O11 -178.3(2) . . . . ?
Fe4 O10 C109 C110 0.7(4) . . . . ?
Fe4 O12 C110 C111 -111.1(2) . . . . ?
Fe4 O12 C110 C109 12.6(3) . . . . ?
O11 C109 C110 O12 170.0(3) . . . . ?
O10 C109 C110 O12 -9.1(4) . . . . ?
O11 C109 C110 C111 -66.7(4) . . . . ?
O10 C109 C110 C111 114.2(3) . . . . ?
O12 C110 C111 C112 -3.8(4) . . . . ?
C109 C110 C111 C112 -125.4(3) . . . . ?
O12 C110 C111 C116 178.7(3) . . . . ?
C109 C110 C111 C116 57.2(4) . . . . ?
C116 C111 C112 C113 -1.6(6) . . . . ?
C110 C111 C112 C113 -179.1(4) . . . . ?
C111 C112 C113 C114 2.2(7) . . . . ?
C112 C113 C114 C115 -0.7(7) . . . . ?
C113 C114 C115 C116 -1.4(7) . . . . ?
C114 C115 C116 C111 2.0(7) . . . . ?
C112 C111 C116 C115 -0.5(6) . . . . ?
C110 C111 C116 C115 177.1(4) . . . . ?
C135 B1 C117 C118 144.7(3) . . . . ?
C129 B1 C117 C118 -95.6(4) . . . . ?
C123 B1 C117 C118 26.8(4) . . . . ?
C135 B1 C117 C122 -36.7(4) . . . . ?
C129 B1 C117 C122 83.0(4) . . . . ?
C123 B1 C117 C122 -154.6(3) . . . . ?
C122 C117 C118 C119 -0.2(5) . . . . ?
B1 C117 C118 C119 178.4(4) . . . . ?
C117 C118 C119 C120 -1.2(7) . . . . ?
C118 C119 C120 C121 1.3(8) . . . . ?
C119 C120 C121 C122 0.1(8) . . . . ?
C120 C121 C122 C117 -1.7(7) . . . . ?
C118 C117 C122 C121 1.7(6) . . . . ?
B1 C117 C122 C121 -176.9(4) . . . . ?
C135 B1 C123 C128 148.3(4) . . . . ?
C129 B1 C123 C128 27.2(5) . . . . ?
C117 B1 C123 C128 -92.7(4) . . . . ?
C135 B1 C123 C124 -38.0(4) . . . . ?
C129 B1 C123 C124 -159.0(3) . . . . ?
C117 B1 C123 C124 81.0(4) . . . . ?
C128 C123 C124 C125 1.5(6) . . . . ?
B1 C123 C124 C125 -172.8(3) . . . . ?
C123 C124 C125 C126 -1.7(6) . . . . ?
C124 C125 C126 C127 0.9(7) . . . . ?
C125 C126 C127 C128 0.0(7) . . . . ?
C124 C123 C128 C127 -0.6(6) . . . . ?
B1 C123 C128 C127 173.5(4) . . . . ?
C126 C127 C128 C123 -0.1(7) . . . . ?
C135 B1 C129 C134 -87.7(4) . . . . ?
C117 B1 C129 C134 151.9(3) . . . . ?
C123 B1 C129 C134 33.1(4) . . . . ?
C135 B1 C129 C130 90.0(4) . . . . ?
C117 B1 C129 C130 -30.4(4) . . . . ?
C123 B1 C129 C130 -149.2(3) . . . . ?
C134 C129 C130 C131 -1.3(5) . . . . ?
B1 C129 C130 C131 -179.2(3) . . . . ?
C129 C130 C131 C132 0.5(5) . . . . ?
C130 C131 C132 C133 0.4(5) . . . . ?
C131 C132 C133 C134 -0.3(5) . . . . ?
C130 C129 C134 C133 1.4(5) . . . . ?
B1 C129 C134 C133 179.3(3) . . . . ?
C132 C133 C134 C129 -0.7(6) . . . . ?
C129 B1 C135 C136 26.0(4) . . . . ?
C117 B1 C135 C136 145.7(3) . . . . ?
C123 B1 C135 C136 -97.3(4) . . . . ?
C129 B1 C135 C140 -156.7(3) . . . . ?
C117 B1 C135 C140 -37.1(4) . . . . ?
C123 B1 C135 C140 79.9(4) . . . . ?
C140 C135 C136 C137 -1.7(5) . . . . ?
B1 C135 C136 C137 175.8(3) . . . . ?
C135 C136 C137 C138 0.0(5) . . . . ?
C136 C137 C138 C139 0.9(6) . . . . ?
C137 C138 C139 C140 0.0(6) . . . . ?
C138 C139 C140 C135 -1.9(6) . . . . ?
C136 C135 C140 C139 2.6(5) . . . . ?
B1 C135 C140 C139 -174.9(3) . . . . ?
C147 B2 C141 C146 -26.3(5) . . . . ?
C153 B2 C141 C146 96.5(4) . . . . ?
C159 B2 C141 C146 -145.7(3) . . . . ?
C147 B2 C141 C142 156.0(3) . . . . ?
C153 B2 C141 C142 -81.1(4) . . . . ?
C159 B2 C141 C142 36.7(4) . . . . ?
C146 C141 C142 C143 -0.6(6) . . . . ?
B2 C141 C142 C143 177.3(4) . . . . ?
C141 C142 C143 C144 0.8(7) . . . . ?
C142 C143 C144 C145 -0.2(7) . . . . ?
C143 C144 C145 C146 -0.5(7) . . . . ?
C142 C141 C146 C145 -0.2(6) . . . . ?
B2 C141 C146 C145 -178.0(4) . . . . ?
C144 C145 C146 C141 0.7(7) . . . . ?
C153 B2 C147 C152 147.3(3) . . . . ?
C159 B2 C147 C152 27.5(5) . . . . ?
C141 B2 C147 C152 -91.6(4) . . . . ?
C153 B2 C147 C148 -38.2(5) . . . . ?
C159 B2 C147 C148 -158.0(4) . . . . ?
C141 B2 C147 C148 82.9(5) . . . . ?
C152 C147 C148 C149 -0.7(7) . . . . ?
B2 C147 C148 C149 -175.7(5) . . . . ?
C147 C148 C149 C150 0.6(10) . . . . ?
C148 C149 C150 C151 0.1(9) . . . . ?
C149 C150 C151 C152 -0.6(8) . . . . ?
C150 C151 C152 C147 0.4(7) . . . . ?
C148 C147 C152 C151 0.2(6) . . . . ?
B2 C147 C152 C151 175.2(4) . . . . ?
C147 B2 C153 C154 -27.4(5) . . . . ?
C159 B2 C153 C154 93.3(4) . . . . ?
C141 B2 C153 C154 -148.3(3) . . . . ?
C147 B2 C153 C158 155.4(3) . . . . ?
C159 B2 C153 C158 -84.0(4) . . . . ?
C141 B2 C153 C158 34.5(4) . . . . ?
C158 C153 C154 C155 -1.3(5) . . . . ?
B2 C153 C154 C155 -178.7(3) . . . . ?
C153 C154 C155 C156 0.5(6) . . . . ?
C154 C155 C156 C157 0.6(6) . . . . ?
C155 C156 C157 C158 -0.8(6) . . . . ?
C156 C157 C158 C153 -0.1(6) . . . . ?
C154 C153 C158 C157 1.1(5) . . . . ?
B2 C153 C158 C157 178.5(3) . . . . ?
C147 B2 C159 C164 98.5(4) . . . . ?
C153 B2 C159 C164 -23.8(4) . . . . ?
C141 B2 C159 C164 -142.4(3) . . . . ?
C147 B2 C159 C160 -80.6(4) . . . . ?
C153 B2 C159 C160 157.0(3) . . . . ?
C141 B2 C159 C160 38.4(4) . . . . ?
C164 C159 C160 C161 -0.5(5) . . . . ?
B2 C159 C160 C161 178.8(3) . . . . ?
C159 C160 C161 C162 0.8(6) . . . . ?
C160 C161 C162 C163 -0.5(6) . . . . ?
C161 C162 C163 C164 -0.1(5) . . . . ?
C162 C163 C164 C159 0.4(5) . . . . ?
C160 C159 C164 C163 -0.1(5) . . . . ?
B2 C159 C164 C163 -179.3(3) . . . . ?
C177 B3 C165 C166 122.0(3) . . . . ?
C183 B3 C165 C166 -115.3(3) . . . . ?
C171 B3 C165 C166 4.0(4) . . . . ?
C177 B3 C165 C170 -59.9(4) . . . . ?
C183 B3 C165 C170 62.8(4) . . . . ?
C171 B3 C165 C170 -178.0(3) . . . . ?
C170 C165 C166 C167 2.1(5) . . . . ?
B3 C165 C166 C167 -179.8(3) . . . . ?
C165 C166 C167 C168 -0.7(6) . . . . ?
C166 C167 C168 C169 -0.6(6) . . . . ?
C167 C168 C169 C170 0.4(6) . . . . ?
C166 C165 C170 C169 -2.2(5) . . . . ?
B3 C165 C170 C169 179.5(3) . . . . ?
C168 C169 C170 C165 1.0(6) . . . . ?
C177 B3 C171 C172 132.3(3) . . . . ?
C183 B3 C171 C172 10.8(5) . . . . ?
C165 B3 C171 C172 -107.0(4) . . . . ?
C177 B3 C171 C176 -50.5(4) . . . . ?
C183 B3 C171 C176 -172.0(3) . . . . ?
C165 B3 C171 C176 70.2(4) . . . . ?
C176 C171 C172 C173 -0.2(5) . . . . ?
B3 C171 C172 C173 177.1(3) . . . . ?
C171 C172 C173 C174 -0.5(5) . . . . ?
C172 C173 C174 C175 1.0(5) . . . . ?
C173 C174 C175 C176 -0.8(6) . . . . ?
C174 C175 C176 C171 0.1(6) . . . . ?
C172 C171 C176 C175 0.4(5) . . . . ?
B3 C171 C176 C175 -177.2(3) . . . . ?
C183 B3 C177 C182 63.7(4) . . . . ?
C171 B3 C177 C182 -57.2(4) . . . . ?
C165 B3 C177 C182 -175.4(3) . . . . ?
C183 B3 C177 C178 -118.5(4) . . . . ?
C171 B3 C177 C178 120.6(3) . . . . ?
C165 B3 C177 C178 2.4(5) . . . . ?
C182 C177 C178 C179 -0.8(5) . . . . ?
B3 C177 C178 C179 -178.8(3) . . . . ?
C177 C178 C179 C180 0.1(6) . . . . ?
C178 C179 C180 C181 -0.1(6) . . . . ?
C179 C180 C181 C182 0.8(6) . . . . ?
C180 C181 C182 C177 -1.7(6) . . . . ?
C178 C177 C182 C181 1.6(5) . . . . ?
B3 C177 C182 C181 179.7(3) . . . . ?
C177 B3 C183 C184 -10.9(5) . . . . ?
C171 B3 C183 C184 108.3(4) . . . . ?
C165 B3 C183 C184 -134.0(3) . . . . ?
C177 B3 C183 C188 171.2(3) . . . . ?
C171 B3 C183 C188 -69.5(4) . . . . ?
C165 B3 C183 C188 48.2(4) . . . . ?
C188 C183 C184 C185 1.6(5) . . . . ?
B3 C183 C184 C185 -176.4(3) . . . . ?
C183 C184 C185 C186 -0.4(5) . . . . ?
C184 C185 C186 C187 -0.6(6) . . . . ?
C185 C186 C187 C188 0.4(6) . . . . ?
C186 C187 C188 C183 0.9(6) . . . . ?
C184 C183 C188 C187 -1.8(5) . . . . ?
B3 C183 C188 C187 176.3(3) . . . . ?
C195 B4 C189 C194 137.4(3) . . . . ?
C201 B4 C189 C194 -98.4(4) . . . . ?
C207 B4 C189 C194 20.7(4) . . . . ?
C195 B4 C189 C190 -46.4(4) . . . . ?
C201 B4 C189 C190 77.7(4) . . . . ?
C207 B4 C189 C190 -163.2(3) . . . . ?
C194 C189 C190 C191 -3.8(5) . . . . ?
B4 C189 C190 C191 179.8(3) . . . . ?
C189 C190 C191 C192 2.4(6) . . . . ?
C190 C191 C192 C193 0.5(6) . . . . ?
C191 C192 C193 C194 -1.8(6) . . . . ?
C190 C189 C194 C193 2.4(5) . . . . ?
B4 C189 C194 C193 178.7(3) . . . . ?
C192 C193 C194 C189 0.3(6) . . . . ?
C201 B4 C195 C200 -139.2(3) . . . . ?
C189 B4 C195 C200 -19.2(5) . . . . ?
C207 B4 C195 C200 98.7(4) . . . . ?
C201 B4 C195 C196 47.5(4) . . . . ?
C189 B4 C195 C196 167.4(3) . . . . ?
C207 B4 C195 C196 -74.6(4) . . . . ?
C200 C195 C196 C197 1.5(5) . . . . ?
B4 C195 C196 C197 175.5(4) . . . . ?
C195 C196 C197 C198 -1.2(6) . . . . ?
C196 C197 C198 C199 -0.3(6) . . . . ?
C197 C198 C199 C200 1.3(6) . . . . ?
C196 C195 C200 C199 -0.4(5) . . . . ?
B4 C195 C200 C199 -174.3(3) . . . . ?
C198 C199 C200 C195 -0.9(6) . . . . ?
C195 B4 C201 C206 5.4(4) . . . . ?
C189 B4 C201 C206 -117.7(3) . . . . ?
C207 B4 C201 C206 125.0(3) . . . . ?
C195 B4 C201 C202 -175.9(3) . . . . ?
C189 B4 C201 C202 61.0(4) . . . . ?
C207 B4 C201 C202 -56.4(4) . . . . ?
C206 C201 C202 C203 -1.9(5) . . . . ?
B4 C201 C202 C203 179.3(3) . . . . ?
C201 C202 C203 C204 0.8(6) . . . . ?
C202 C203 C204 C205 0.2(6) . . . . ?
C203 C204 C205 C206 -0.1(6) . . . . ?
C202 C201 C206 C205 2.0(5) . . . . ?
B4 C201 C206 C205 -179.2(3) . . . . ?
C204 C205 C206 C201 -1.1(5) . . . . ?
C195 B4 C207 C212 118.5(3) . . . . ?
C201 B4 C207 C212 -5.3(4) . . . . ?
C189 B4 C207 C212 -121.3(3) . . . . ?
C195 B4 C207 C208 -61.0(4) . . . . ?
C201 B4 C207 C208 175.2(3) . . . . ?
C189 B4 C207 C208 59.2(4) . . . . ?
C212 C207 C208 C209 2.2(6) . . . . ?
B4 C207 C208 C209 -178.3(4) . . . . ?
C207 C208 C209 C210 -0.4(7) . . . . ?
C208 C209 C210 C211 -2.3(7) . . . . ?
C209 C210 C211 C212 3.2(6) . . . . ?
C208 C207 C212 C211 -1.2(5) . . . . ?
B4 C207 C212 C211 179.2(3) . . . . ?
C210 C211 C212 C207 -1.4(5) . . . . ?

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
O3 H03 O8 0.85(4) 1.75(4) 2.588(3) 170(4) 1_545
O6 H06 O2 0.87(4) 1.74(4) 2.610(3) 173(4) .
O9 H09 O11 0.90(4) 1.70(4) 2.597(3) 173(4) .
O12 H012 O5 0.82(3) 1.80(4) 2.618(3) 173(4) .

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.705
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.053