# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2011


data_global

_journal_coden_Cambridge         222

loop_
_publ_author_name
'Murrie, Mark'

_publ_contact_author_name        'Murrie, Mark'
_publ_contact_author_email       mark.murrie@glasgow.ac.uk

_publ_section_title              
;
Access to an unusual Fe9 core topology by using
a 2-phenoxybenzoate / tricine ligand blend
;

# Attachment '- Murrie1.cif'

#\#CIF_1.1

# CIF produced by WinGX routine CIF_UPDATE
# Created on 2010-10-11 at 14:06:29
# Using CIFtbx version 2.6.2 16 Jun 1998

# Dictionary name : cif_core.dic
# Dictionary vers : 2.4
# Request file : c:\wingx\files\acta.reqdat
# CIF files read : murrie1 murrie1_final murrie1

#------------------ SECTION 1. GLOBAL INFORMATION ---------------------------#

data_murrie1
_database_code_depnum_ccdc_archive 'CCDC 803995'
#TrackingRef '- Murrie1.cif'

_audit_creation_date             2010-10-11T14:06:29-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        
;
?
;
_chemical_formula_sum            'C84 H78 Fe3 N O28'
_chemical_formula_weight         1717.02

#==============================================================================

# CRYSTAL DATA
_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                   14.967(4)
_cell_length_b                   16.091(4)
_cell_length_c                   18.659(4)
_cell_angle_alpha                72.065(9)
_cell_angle_beta                 73.140(8)
_cell_angle_gamma                70.837(9)
_cell_volume                     3948.1(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_exptl_crystal_size_min          0.05
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_max          0.2
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1782
_exptl_absorpt_coefficient_mu    0.629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2001)'
_exptl_absorpt_correction_T_min  0.6551
_exptl_absorpt_correction_T_max  0.7444

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
;
The crystals obtained were small and weakly diffracting giving a correspondingly
low sin(theta_max)/lambda and Rint. Good data to high resolution was therefore
not available. Consequently, the data to parameter ratio for a fully anisotropic
refinement of the heavy atoms was very low and so only the Fe, N and O atoms were
refined anisotropically. The refinement also became unstable with more atoms
refined anisotropically. All C atoms were refined isotropically and all H atoms
were placed on calculated positions.
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex II CCD'
_diffrn_measurement_method       'CCD; rotation images'
_diffrn_reflns_number            72280
_diffrn_reflns_av_R_equivalents  0.1681
_diffrn_reflns_av_unetI/netI     0.0927
_diffrn_reflns_theta_min         1.17
_diffrn_reflns_theta_max         20.05
_diffrn_reflns_theta_full        20.05
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18

#==============================================================================

# STRUCTURE SOLUTION

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#==============================================================================

# REFINEMENT DATA

_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^ > 2\s(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.

The crystals obtained were small and weakly diffracting. Consequently,
a poor data to parameter ratio was obtained when refining all the heavy atoms
anisotropically and the refinement was unstable. All Fe, O and N atoms were
refined anisotropically in the final solution and all C atoms were only refined
isotropically. All H atoms were placed on calculated positions.
;
_reflns_number_total             7390
_reflns_number_gt                4643
_reflns_threshold_expression     >2\s(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1187
_refine_ls_R_factor_gt           0.057
_refine_ls_wR_factor_ref         0.1397
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_number_reflns         7390
_refine_ls_number_parameters     634
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0397P)^2^+19.2710P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
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 0 '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 0.006 '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'

_computing_data_collection       'Apex II (Bruker AXS BV,2010)'
_computing_cell_refinement       'Apex II (Bruker AXS BV,2010)'
_computing_data_reduction        'Apex II (Bruker AXS BV,2010)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
O28 0.4424(5) 0.2421(5) 0.3143(4) 0.063(2) Uani d . 1 . . O
H28 0.4555 0.2908 0.2935 0.094 Uiso calc R 1 . . H
C80 0.3719(6) 0.1187(5) 0.0860(5) 0.028(2) Uiso d . 1 . . C
H80A 0.3594 0.0734 0.1324 0.042 Uiso calc R 1 . . H
H80B 0.4405 0.1089 0.0669 0.042 Uiso calc R 1 . . H
H80C 0.3429 0.1148 0.048 0.042 Uiso calc R 1 . . H
C81 0.0819(6) 0.4172(6) 0.4551(5) 0.041(3) Uiso d . 1 . . C
H81A 0.0987 0.4639 0.4114 0.062 Uiso calc R 1 . . H
H81B 0.1069 0.4168 0.4972 0.062 Uiso calc R 1 . . H
H81C 0.0127 0.4286 0.47 0.062 Uiso calc R 1 . . H
C84 0.5237(8) 0.1772(7) 0.3457(6) 0.066(3) Uiso d . 1 . . C
H84A 0.5828 0.1809 0.3084 0.099 Uiso calc R 1 . . H
H84B 0.5159 0.1172 0.3578 0.099 Uiso calc R 1 . . H
H84C 0.5261 0.1907 0.3916 0.099 Uiso calc R 1 . . H
C63 -0.3767(7) 0.5389(7) 0.0949(6) 0.059(3) Uiso d . 1 . . C
H63 -0.3974 0.5522 0.0492 0.071 Uiso calc R 1 . . H
C83 0.8106(7) 0.2751(6) 0.0529(6) 0.054(3) Uiso d . 1 . . C
H83A 0.7834 0.337 0.0563 0.081 Uiso calc R 1 . . H
H83B 0.7799 0.2622 0.0204 0.081 Uiso calc R 1 . . H
H83C 0.8788 0.265 0.0314 0.081 Uiso calc R 1 . . H
C79 -0.2603(7) 0.2716(7) 0.2958(6) 0.064(3) Uiso d . 1 . . C
H79A -0.2583 0.2134 0.3308 0.097 Uiso calc R 1 . . H
H79B -0.3133 0.2888 0.2705 0.097 Uiso calc R 1 . . H
H79C -0.2688 0.3156 0.3238 0.097 Uiso calc R 1 . . H
C82 0.3313(8) 0.3836(8) 0.4211(7) 0.081(4) Uiso d . 1 . . C
H82A 0.3016 0.4261 0.3803 0.121 Uiso calc R 1 . . H
H82B 0.4003 0.3736 0.4057 0.121 Uiso calc R 1 . . H
H82C 0.3083 0.4073 0.4664 0.121 Uiso calc R 1 . . H
C51 -0.3570(7) 0.3876(7) 0.5765(6) 0.061(3) Uiso d . 1 . . C
H51 -0.34 0.4185 0.603 0.074 Uiso calc R 1 . . H
Fe1 0.09960(8) 0.30303(8) 0.34200(6) 0.0202(3) Uani d . 1 . . Fe
Fe2 -0.03713(8) 0.26859(8) 0.24897(6) 0.0193(3) Uani d . 1 . . Fe
Fe3 0.19878(8) 0.24037(8) 0.17869(6) 0.0179(3) Uani d . 1 . . Fe
O2 -0.0195(3) 0.3237(3) 0.1340(3) 0.0215(14) Uani d . 1 . . O
O1 0.0859(3) 0.2718(3) 0.2554(3) 0.0171(13) Uani d . 1 . . O
O17 0.2511(3) 0.3413(3) 0.1760(3) 0.0221(14) Uani d . 1 . . O
O21 0.3315(3) 0.2069(3) 0.1023(3) 0.0204(14) Uani d . 1 . . O
H21A 0.3655 0.2507 0.078 0.024 Uiso calc R 1 . . H
O13 -0.2502(4) 0.2030(4) 0.4752(3) 0.0319(15) Uani d . 1 . . O
O9 0.2236(4) 0.2096(3) 0.3562(3) 0.0219(14) Uani d . 1 . . O
O6 0.0104(4) 0.1464(3) 0.2222(3) 0.0224(14) Uani d . 1 . . O
O8 0.2745(3) 0.1474(3) 0.2551(3) 0.0199(14) Uani d . 1 . . O
O14 -0.0241(4) 0.4021(4) 0.3500(3) 0.0286(15) Uani d . 1 . . O
O20 -0.1702(3) 0.2672(3) 0.2386(3) 0.0255(14) Uani d . 1 . . O
H20A -0.1729 0.2631 0.1907 0.031 Uiso calc R 1 . . H
O10 0.2558(4) 0.0907(4) 0.4868(3) 0.0350(16) Uani d . 1 . . O
O3 0.1384(4) 0.3168(3) 0.0878(3) 0.0216(14) Uani d . 1 . . O
O5 0.1654(4) 0.1356(3) 0.1639(3) 0.0209(14) Uani d . 1 . . O
O22 0.1218(4) 0.3328(3) 0.4357(3) 0.0251(14) Uani d . 1 . . O
H22A 0.1608 0.2873 0.4666 0.03 Uiso calc R 1 . . H
O18 0.1684(4) 0.3993(3) 0.2786(3) 0.0269(15) Uani d . 1 . . O
O12 -0.0777(4) 0.2072(3) 0.3611(3) 0.0235(14) Uani d . 1 . . O
O7 0.2510(4) -0.0435(3) 0.1648(3) 0.0301(15) Uani d . 1 . . O
O15 -0.1071(4) 0.3905(3) 0.2728(3) 0.0232(14) Uani d . 1 . . O
O16 -0.2970(4) 0.4880(4) 0.3019(3) 0.0316(15) Uani d . 1 . . O
O11 0.0272(4) 0.2176(4) 0.4203(3) 0.0263(15) Uani d . 1 . . O
C41 -0.0869(5) 0.1374(5) 0.4950(4) 0.018(2) Uiso d . 1 . . C
O4 0.1588(4) 0.2233(4) -0.0231(3) 0.0442(18) Uani d . 1 . . O
O19 0.1928(5) 0.5554(4) 0.2830(3) 0.0532(19) Uani d . 1 . . O
C33 0.3350(6) 0.0429(5) 0.4436(5) 0.022(2) Uiso d . 1 . . C
C54 -0.1627(5) 0.5205(5) 0.3255(4) 0.018(2) Uiso d . 1 . . C
C55 -0.1315(6) 0.5810(5) 0.3452(4) 0.024(2) Uiso d . 1 . . C
H55 -0.0695 0.563 0.3547 0.029 Uiso calc R 1 . . H
C45 -0.2187(6) 0.0908(5) 0.5906(5) 0.031(2) Uiso d . 1 . . C
H45 -0.2846 0.0951 0.607 0.037 Uiso calc R 1 . . H
C15 0.0902(5) 0.0336(5) 0.1522(4) 0.018(2) Uiso d . 1 . . C
C44 -0.1566(6) 0.0325(6) 0.6361(5) 0.031(2) Uiso d . 1 . . C
H44 -0.1807 -0.003 0.6829 0.038 Uiso calc R 1 . . H
C18 0.0827(6) -0.0976(6) 0.0880(5) 0.038(3) Uiso d . 1 . . C
H18 0.0803 -0.141 0.0658 0.046 Uiso calc R 1 . . H
C67 0.2711(6) 0.4808(5) 0.1776(4) 0.022(2) Uiso d . 1 . . C
C2 0.0371(5) 0.3538(5) 0.0004(4) 0.019(2) Uiso d . 1 . . C
C16 0.0058(6) 0.0389(5) 0.1316(4) 0.025(2) Uiso d . 1 . . C
H16 -0.0488 0.0863 0.1402 0.03 Uiso calc R 1 . . H
C57 -0.2799(6) 0.6921(6) 0.3379(5) 0.035(2) Uiso d . 1 . . C
H57 -0.3195 0.7494 0.342 0.042 Uiso calc R 1 . . H
C4 -0.0521(6) 0.4534(6) -0.0973(5) 0.031(2) Uiso d . 1 . . C
H4 -0.0994 0.5052 -0.1131 0.037 Uiso calc R 1 . . H
C36 0.1820(6) -0.0354(6) 0.6855(5) 0.036(2) Uiso d . 1 . . C
H36 0.1538 -0.0829 0.7118 0.043 Uiso calc R 1 . . H
C59 -0.2557(6) 0.5490(6) 0.3125(5) 0.027(2) Uiso d . 1 . . C
O23 0.3065(5) 0.2979(4) 0.4380(4) 0.0534(19) Uani d . 1 . . O
H23A 0.3333 0.2738 0.4017 0.08 Uiso calc R 1 . . H
C42 -0.0244(6) 0.0798(5) 0.5431(5) 0.026(2) Uiso d . 1 . . C
H42 0.0412 0.0773 0.5281 0.031 Uiso calc R 1 . . H
C3 -0.0375(6) 0.4276(5) -0.0217(5) 0.027(2) Uiso d . 1 . . C
H3 -0.0783 0.4604 0.0141 0.033 Uiso calc R 1 . . H
C8 0.2206(6) 0.1642(6) -0.0686(5) 0.027(2) Uiso d . 1 . . C
C6 0.0766(6) 0.3238(6) -0.1268(5) 0.031(2) Uiso d . 1 . . C
H6 0.113 0.2884 -0.1618 0.037 Uiso calc R 1 . . H
C20 0.1697(6) -0.0389(5) 0.1418(5) 0.022(2) Uiso d . 1 . . C
C68 0.3310(6) 0.4827(6) 0.1049(5) 0.030(2) Uiso d . 1 . . C
H68 0.3452 0.4342 0.0827 0.036 Uiso calc R 1 . . H
C37 0.2051(6) 0.0106(6) 0.7256(5) 0.036(2) Uiso d . 1 . . C
H37 0.1935 -0.0067 0.7791 0.043 Uiso calc R 1 . . H
C19 0.1668(6) -0.1062(6) 0.1099(5) 0.031(2) Uiso d . 1 . . C
H19 0.2201 -0.1554 0.1036 0.037 Uiso calc R 1 . . H
C30 0.4873(6) -0.0561(6) 0.3502(5) 0.036(2) Uiso d . 1 . . C
H30 0.5377 -0.0894 0.3191 0.043 Uiso calc R 1 . . H
C21 0.3286(6) -0.1200(5) 0.1645(5) 0.023(2) Uiso d . 1 . . C
C60 -0.3205(6) 0.5072(5) 0.2296(5) 0.028(2) Uiso d . 1 . . C
C47 -0.3163(6) 0.2731(6) 0.5074(5) 0.035(2) Uiso d . 1 . . C
C1 0.0536(6) 0.3292(5) 0.0804(5) 0.018(2) Uiso d . 1 . . C
C35 0.2011(6) -0.0104(5) 0.6050(5) 0.029(2) Uiso d . 1 . . C
H35 0.1864 -0.0415 0.5772 0.035 Uiso calc R 1 . . H
C12 0.2728(6) 0.0155(6) -0.0911(5) 0.034(2) Uiso d . 1 . . C
H12 0.2626 -0.0412 -0.0818 0.04 Uiso calc R 1 . . H
C17 0.0027(6) -0.0260(5) 0.0984(5) 0.032(2) Uiso d . 1 . . C
H17 -0.0531 -0.0212 0.0832 0.038 Uiso calc R 1 . . H
C78 0.1170(7) 0.6447(7) 0.3748(6) 0.050(3) Uiso d . 1 . . C
H78 0.1517 0.5999 0.4093 0.06 Uiso calc R 1 . . H
C73 0.1316(6) 0.6379(6) 0.2974(5) 0.038(3) Uiso d . 1 . . C
C25 0.4730(6) -0.2096(5) 0.1012(5) 0.026(2) Uiso d . 1 . . C
H25 0.5163 -0.2207 0.0559 0.031 Uiso calc R 1 . . H
C28 0.3431(5) 0.0695(5) 0.3625(4) 0.016(2) Uiso d . 1 . . C
C39 0.2638(6) 0.1080(5) 0.6071(5) 0.025(2) Uiso d . 1 . . C
H39 0.2906 0.1565 0.5808 0.03 Uiso calc R 1 . . H
C56 -0.1877(6) 0.6662(6) 0.3516(5) 0.033(2) Uiso d . 1 . . C
H56 -0.1643 0.7052 0.3647 0.039 Uiso calc R 1 . . H
C38 0.2450(6) 0.0817(5) 0.6875(5) 0.030(2) Uiso d . 1 . . C
H38 0.2598 0.1127 0.7153 0.036 Uiso calc R 1 . . H
C5 0.0053(6) 0.4004(5) -0.1471(5) 0.029(2) Uiso d . 1 . . C
H5 -0.0045 0.417 -0.1971 0.035 Uiso calc R 1 . . H
C66 0.2265(6) 0.4010(6) 0.2149(5) 0.022(2) Uiso d . 1 . . C
C7 0.0934(6) 0.3000(6) -0.0517(5) 0.027(2) Uiso d . 1 . . C
C32 0.4024(6) -0.0314(5) 0.4759(5) 0.025(2) Uiso d . 1 . . C
H32 0.3965 -0.0484 0.529 0.03 Uiso calc R 1 . . H
C14 0.0889(7) 0.1100(5) 0.1826(5) 0.019(2) Uiso d . 1 . . C
C72 0.2519(6) 0.5541(6) 0.2093(5) 0.031(2) Uiso d . 1 . . C
C76 0.0014(7) 0.7877(7) 0.3455(6) 0.051(3) Uiso d . 1 . . C
H76 -0.0407 0.8395 0.3605 0.061 Uiso calc R 1 . . H
C27 0.2754(6) 0.1476(5) 0.3220(5) 0.020(2) Uiso d . 1 . . C
C43 -0.0595(6) 0.0256(5) 0.6140(5) 0.029(2) Uiso d . 1 . . C
H43 -0.0175 -0.0143 0.6452 0.035 Uiso calc R 1 . . H
C9 0.3017(6) 0.1852(6) -0.1200(5) 0.036(2) Uiso d . 1 . . C
H9 0.3117 0.2421 -0.13 0.043 Uiso calc R 1 . . H
C71 0.2938(6) 0.6254(6) 0.1703(5) 0.041(3) Uiso d . 1 . . C
H71 0.2825 0.6728 0.1931 0.049 Uiso calc R 1 . . H
C10 0.3675(6) 0.1201(5) -0.1562(5) 0.032(2) Uiso d . 1 . . C
H10 0.4223 0.1338 -0.1911 0.038 Uiso calc R 1 . . H
C31 0.4772(6) -0.0798(6) 0.4305(5) 0.038(3) Uiso d . 1 . . C
H31 0.522 -0.1291 0.453 0.045 Uiso calc R 1 . . H
C13 0.2060(6) 0.0808(5) -0.0535(5) 0.029(2) Uiso d . 1 . . C
H13 0.1515 0.0672 -0.0181 0.035 Uiso calc R 1 . . H
C53 -0.0938(6) 0.4309(5) 0.3152(5) 0.022(2) Uiso d . 1 . . C
C46 -0.1844(6) 0.1437(5) 0.5199(5) 0.024(2) Uiso d . 1 . . C
C23 0.4221(6) -0.2520(6) 0.2375(5) 0.039(3) Uiso d . 1 . . C
H23 0.432 -0.2907 0.2848 0.046 Uiso calc R 1 . . H
C22 0.3418(6) -0.1788(6) 0.2347(5) 0.034(2) Uiso d . 1 . . C
H22 0.2968 -0.1692 0.2796 0.041 Uiso calc R 1 . . H
C29 0.4200(6) 0.0182(5) 0.3187(5) 0.026(2) Uiso d . 1 . . C
H29 0.4267 0.0347 0.2655 0.031 Uiso calc R 1 . . H
C70 0.3522(6) 0.6261(6) 0.0975(5) 0.035(2) Uiso d . 1 . . C
H70 0.3792 0.6743 0.071 0.042 Uiso calc R 1 . . H
C26 0.3942(6) -0.1346(6) 0.0980(5) 0.030(2) Uiso d . 1 . . C
H26 0.3859 -0.0943 0.051 0.036 Uiso calc R 1 . . H
C61 -0.2684(6) 0.5481(6) 0.1632(5) 0.034(2) Uiso d . 1 . . C
H61 -0.2151 0.5652 0.164 0.041 Uiso calc R 1 . . H
C24 0.4880(6) -0.2685(6) 0.1709(5) 0.032(2) Uiso d . 1 . . C
H24 0.5416 -0.3183 0.1729 0.039 Uiso calc R 1 . . H
C40 -0.0429(6) 0.1914(5) 0.4195(5) 0.020(2) Uiso d . 1 . . C
C34 0.2416(6) 0.0603(5) 0.5677(5) 0.022(2) Uiso d . 1 . . C
C69 0.3700(6) 0.5553(6) 0.0649(5) 0.034(2) Uiso d . 1 . . C
H69 0.4084 0.5559 0.0157 0.041 Uiso calc R 1 . . H
C11 0.3545(6) 0.0363(6) -0.1423(5) 0.032(2) Uiso d . 1 . . C
H11 0.4003 -0.0067 -0.1671 0.038 Uiso calc R 1 . . H
C62 -0.2960(7) 0.5641(6) 0.0941(6) 0.048(3) Uiso d . 1 . . C
H62 -0.2609 0.5912 0.048 0.057 Uiso calc R 1 . . H
C58 -0.3141(6) 0.6346(6) 0.3182(5) 0.033(2) Uiso d . 1 . . C
H58 -0.3762 0.6529 0.3087 0.039 Uiso calc R 1 . . H
C52 -0.2883(7) 0.3167(6) 0.5469(5) 0.049(3) Uiso d . 1 . . C
H52 -0.2251 0.2993 0.5538 0.058 Uiso calc R 1 . . H
C49 -0.4764(8) 0.3679(7) 0.5290(6) 0.062(3) Uiso d . 1 . . C
H49 -0.5403 0.3848 0.5238 0.075 Uiso calc R 1 . . H
C77 0.0494(7) 0.7201(6) 0.3969(6) 0.044(3) Uiso d . 1 . . C
H77 0.0366 0.7246 0.4476 0.053 Uiso calc R 1 . . H
C64 -0.4267(8) 0.4944(7) 0.1624(6) 0.061(3) Uiso d . 1 . . C
H64 -0.4782 0.4747 0.1616 0.073 Uiso calc R 1 . . H
C65 -0.3993(7) 0.4790(6) 0.2322(6) 0.044(3) Uiso d . 1 . . C
H65 -0.4331 0.4508 0.2785 0.052 Uiso calc R 1 . . H
C50 -0.4490(8) 0.4108(7) 0.5659(6) 0.058(3) Uiso d . 1 . . C
H50 -0.4943 0.4585 0.5852 0.07 Uiso calc R 1 . . H
C74 0.0800(7) 0.7030(6) 0.2482(6) 0.045(3) Uiso d . 1 . . C
H74 0.0876 0.6968 0.1986 0.054 Uiso calc R 1 . . H
C75 0.0154(7) 0.7792(6) 0.2716(6) 0.046(3) Uiso d . 1 . . C
H75 -0.0186 0.8248 0.2371 0.055 Uiso calc R 1 . . H
C48 -0.4090(7) 0.2967(6) 0.4978(6) 0.052(3) Uiso d . 1 . . C
H48 -0.4272 0.2666 0.4714 0.063 Uiso calc R 1 . . H
O27 0.7953(4) 0.2170(4) 0.1279(3) 0.0333(16) Uani d . 1 . . O
H27 0.739 0.2141 0.141 0.05 Uiso calc R 1 . . H
O26 0.4638(5) 0.2229(5) 0.1653(4) 0.052(2) Uani d . 1 . . O
O24 0.5778(5) 0.2124(5) 0.0640(4) 0.058(2) Uani d . 1 . . O
N1 0.5496(7) 0.2187(6) 0.1309(6) 0.046(2) Uani d . 1 . . N
O25 0.6081(6) 0.2166(8) 0.1675(5) 0.123(4) Uani d . 1 . . O

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O28 0.049(5) 0.059(5) 0.062(5) -0.006(4) -0.008(4) -0.002(4)
Fe1 0.0212(8) 0.0279(8) 0.0127(7) -0.0040(6) -0.0057(6) -0.0069(6)
Fe2 0.0202(7) 0.0251(7) 0.0129(7) -0.0043(6) -0.0038(6) -0.0061(6)
Fe3 0.0179(7) 0.0230(7) 0.0128(7) -0.0037(6) -0.0057(6) -0.0038(6)
O2 0.015(3) 0.037(4) 0.011(3) -0.005(3) -0.002(3) -0.005(3)
O1 0.017(3) 0.025(3) 0.009(3) -0.004(3) -0.004(2) -0.004(3)
O17 0.020(3) 0.024(3) 0.022(3) -0.004(3) -0.006(3) -0.004(3)
O21 0.018(3) 0.018(3) 0.018(3) -0.005(3) 0.005(3) -0.001(3)
O13 0.027(4) 0.051(4) 0.022(4) -0.009(3) -0.006(3) -0.014(3)
O9 0.025(3) 0.028(3) 0.012(3) 0.000(3) -0.007(3) -0.009(3)
O6 0.016(3) 0.034(4) 0.020(3) -0.006(3) -0.002(3) -0.011(3)
O8 0.023(3) 0.029(3) 0.010(3) -0.005(3) -0.008(3) -0.004(3)
O14 0.023(4) 0.040(4) 0.026(4) 0.001(3) -0.012(3) -0.016(3)
O20 0.019(3) 0.047(4) 0.011(3) -0.009(3) 0.002(3) -0.011(3)
O10 0.043(4) 0.039(4) 0.010(3) 0.007(3) -0.007(3) -0.005(3)
O3 0.019(3) 0.033(4) 0.012(3) -0.004(3) -0.005(3) -0.005(3)
O5 0.021(3) 0.028(3) 0.014(3) -0.004(3) -0.003(3) -0.008(3)
O22 0.035(4) 0.024(3) 0.017(3) 0.001(3) -0.013(3) -0.008(3)
O18 0.037(4) 0.032(4) 0.015(4) -0.011(3) -0.008(3) -0.007(3)
O12 0.025(3) 0.029(3) 0.016(3) -0.005(3) -0.006(3) -0.004(3)
O7 0.025(4) 0.029(4) 0.042(4) -0.002(3) -0.009(3) -0.022(3)
O15 0.025(3) 0.030(3) 0.017(3) -0.008(3) -0.006(3) -0.008(3)
O16 0.032(4) 0.031(4) 0.034(4) -0.008(3) -0.010(3) -0.010(3)
O11 0.029(4) 0.041(4) 0.014(3) -0.019(3) -0.005(3) -0.003(3)
O4 0.051(4) 0.044(4) 0.022(4) 0.028(3) -0.019(3) -0.020(3)
O19 0.078(5) 0.035(4) 0.033(4) -0.023(4) 0.017(4) -0.008(3)
O23 0.046(5) 0.061(5) 0.073(5) -0.012(4) -0.025(4) -0.033(4)
O27 0.029(4) 0.054(4) 0.023(4) -0.018(3) -0.006(3) -0.008(3)
O26 0.030(5) 0.102(6) 0.037(5) -0.025(4) -0.001(4) -0.028(4)
O24 0.062(5) 0.085(6) 0.030(5) -0.027(4) -0.004(4) -0.013(4)
N1 0.036(7) 0.076(7) 0.039(7) -0.016(5) -0.013(6) -0.022(5)
O25 0.046(6) 0.293(14) 0.068(6) -0.072(7) 0.005(5) -0.084(8)

#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O28 C84 . 1.455(11) ?
C80 O21 . 1.438(9) ?
C81 O22 . 1.406(9) ?
C63 C64 . 1.381(13) ?
C63 C62 . 1.390(12) ?
C83 O27 . 1.427(10) ?
C79 O20 . 1.453(11) ?
C82 O23 . 1.462(12) ?
C51 C50 . 1.360(13) ?
C51 C52 . 1.396(12) ?
Fe1 O1 . 1.915(5) ?
Fe1 O9 . 1.996(5) ?
Fe1 O11 . 2.005(5) ?
Fe1 O14 . 2.010(5) ?
Fe1 O18 . 2.018(5) ?
Fe1 O22 . 2.086(5) ?
Fe2 O1 . 1.898(5) ?
Fe2 O15 . 2.015(5) ?
Fe2 O6 . 2.026(5) ?
Fe2 O12 . 2.026(5) ?
Fe2 O2 . 2.028(5) ?
Fe2 O20 . 2.064(5) ?
Fe3 O1 . 1.908(5) ?
Fe3 O17 . 2.005(5) ?
Fe3 O8 . 2.017(5) ?
Fe3 O3 . 2.020(5) ?
Fe3 O5 . 2.021(5) ?
Fe3 O21 . 2.097(5) ?
O2 C1 . 1.257(9) ?
O17 C66 . 1.275(9) ?
O13 C46 . 1.395(9) ?
O13 C47 . 1.398(10) ?
O9 C27 . 1.266(9) ?
O6 C14 . 1.258(9) ?
O8 C27 . 1.252(9) ?
O14 C53 . 1.271(9) ?
O10 C33 . 1.370(9) ?
O10 C34 . 1.411(9) ?
O3 C1 . 1.261(9) ?
O5 C14 . 1.263(9) ?
O18 C66 . 1.251(9) ?
O12 C40 . 1.263(9) ?
O7 C20 . 1.376(9) ?
O7 C21 . 1.387(9) ?
O15 C53 . 1.258(9) ?
O16 C59 . 1.405(9) ?
O16 C60 . 1.409(9) ?
O11 C40 . 1.259(9) ?
C41 C46 . 1.377(10) ?
C41 C42 . 1.394(10) ?
C41 C40 . 1.503(11) ?
O4 C7 . 1.368(9) ?
O4 C8 . 1.394(9) ?
O19 C73 . 1.398(10) ?
O19 C72 . 1.406(10) ?
C33 C32 . 1.388(10) ?
C33 C28 . 1.420(10) ?
C54 C59 . 1.384(10) ?
C54 C55 . 1.386(10) ?
C54 C53 . 1.503(11) ?
C55 C56 . 1.373(10) ?
C45 C44 . 1.363(11) ?
C45 C46 . 1.389(11) ?
C15 C20 . 1.381(10) ?
C15 C16 . 1.394(10) ?
C15 C14 . 1.495(10) ?
C44 C43 . 1.367(11) ?
C18 C17 . 1.376(11) ?
C18 C19 . 1.385(11) ?
C67 C68 . 1.389(11) ?
C67 C72 . 1.389(11) ?
C67 C66 . 1.525(11) ?
C2 C3 . 1.386(10) ?
C2 C7 . 1.402(10) ?
C2 C1 . 1.493(11) ?
C16 C17 . 1.388(11) ?
C57 C58 . 1.372(11) ?
C57 C56 . 1.382(11) ?
C4 C5 . 1.369(11) ?
C4 C3 . 1.403(11) ?
C36 C37 . 1.373(11) ?
C36 C35 . 1.398(11) ?
C59 C58 . 1.384(11) ?
C42 C43 . 1.405(11) ?
C8 C13 . 1.361(11) ?
C8 C9 . 1.379(11) ?
C6 C5 . 1.373(10) ?
C6 C7 . 1.409(11) ?
C20 C19 . 1.404(11) ?
C68 C69 . 1.386(11) ?
C37 C38 . 1.368(11) ?
C30 C29 . 1.382(11) ?
C30 C31 . 1.403(11) ?
C21 C26 . 1.372(11) ?
C21 C22 . 1.384(11) ?
C60 C61 . 1.361(11) ?
C60 C65 . 1.380(11) ?
C47 C48 . 1.363(12) ?
C47 C52 . 1.378(12) ?
C35 C34 . 1.368(10) ?
C12 C11 . 1.384(11) ?
C12 C13 . 1.397(11) ?
C78 C77 . 1.388(12) ?
C78 C73 . 1.430(12) ?
C73 C74 . 1.350(11) ?
C25 C24 . 1.382(11) ?
C25 C26 . 1.383(10) ?
C28 C29 . 1.386(10) ?
C28 C27 . 1.484(10) ?
C39 C34 . 1.377(10) ?
C39 C38 . 1.397(11) ?
C32 C31 . 1.365(11) ?
C72 C71 . 1.391(11) ?
C76 C77 . 1.365(12) ?
C76 C75 . 1.376(12) ?
C9 C10 . 1.377(11) ?
C71 C70 . 1.384(11) ?
C10 C11 . 1.359(11) ?
C23 C22 . 1.379(11) ?
C23 C24 . 1.381(11) ?
C70 C69 . 1.369(11) ?
C61 C62 . 1.391(11) ?
C49 C50 . 1.328(13) ?
C49 C48 . 1.407(13) ?
C64 C65 . 1.404(12) ?
C74 C75 . 1.392(12) ?
O26 N1 . 1.248(9) ?
O24 N1 . 1.221(9) ?
N1 O25 . 1.244(9) ?

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
C64 C63 C62 121.1(10) . . ?
C50 C51 C52 119.1(10) . . ?
O1 Fe1 O9 96.6(2) . . ?
O1 Fe1 O11 94.4(2) . . ?
O9 Fe1 O11 89.2(2) . . ?
O1 Fe1 O14 96.3(2) . . ?
O9 Fe1 O14 167.0(2) . . ?
O11 Fe1 O14 88.3(2) . . ?
O1 Fe1 O18 95.2(2) . . ?
O9 Fe1 O18 92.5(2) . . ?
O11 Fe1 O18 169.9(2) . . ?
O14 Fe1 O18 87.8(2) . . ?
O1 Fe1 O22 177.0(2) . . ?
O9 Fe1 O22 80.5(2) . . ?
O11 Fe1 O22 86.2(2) . . ?
O14 Fe1 O22 86.6(2) . . ?
O18 Fe1 O22 84.3(2) . . ?
O1 Fe2 O15 94.9(2) . . ?
O1 Fe2 O6 95.2(2) . . ?
O15 Fe2 O6 169.8(2) . . ?
O1 Fe2 O12 96.5(2) . . ?
O15 Fe2 O12 90.1(2) . . ?
O6 Fe2 O12 89.5(2) . . ?
O1 Fe2 O2 94.8(2) . . ?
O15 Fe2 O2 91.6(2) . . ?
O6 Fe2 O2 86.8(2) . . ?
O12 Fe2 O2 168.4(2) . . ?
O1 Fe2 O20 178.3(2) . . ?
O15 Fe2 O20 85.0(2) . . ?
O6 Fe2 O20 84.9(2) . . ?
O12 Fe2 O20 85.2(2) . . ?
O2 Fe2 O20 83.5(2) . . ?
O1 Fe3 O17 94.3(2) . . ?
O1 Fe3 O8 94.1(2) . . ?
O17 Fe3 O8 95.0(2) . . ?
O1 Fe3 O3 95.6(2) . . ?
O17 Fe3 O3 90.4(2) . . ?
O8 Fe3 O3 168.5(2) . . ?
O1 Fe3 O5 96.1(2) . . ?
O17 Fe3 O5 169.4(2) . . ?
O8 Fe3 O5 86.2(2) . . ?
O3 Fe3 O5 86.7(2) . . ?
O1 Fe3 O21 173.7(2) . . ?
O17 Fe3 O21 81.6(2) . . ?
O8 Fe3 O21 81.6(2) . . ?
O3 Fe3 O21 89.2(2) . . ?
O5 Fe3 O21 88.2(2) . . ?
C1 O2 Fe2 133.4(5) . . ?
Fe2 O1 Fe3 121.5(2) . . ?
Fe2 O1 Fe1 120.0(2) . . ?
Fe3 O1 Fe1 118.5(2) . . ?
C66 O17 Fe3 134.9(5) . . ?
C80 O21 Fe3 122.3(4) . . ?
C46 O13 C47 115.1(6) . . ?
C27 O9 Fe1 132.5(5) . . ?
C14 O6 Fe2 131.2(5) . . ?
C27 O8 Fe3 130.1(5) . . ?
C53 O14 Fe1 133.3(5) . . ?
C79 O20 Fe2 129.0(5) . . ?
C33 O10 C34 117.6(6) . . ?
C1 O3 Fe3 127.7(5) . . ?
C14 O5 Fe3 133.9(5) . . ?
C81 O22 Fe1 124.4(5) . . ?
C66 O18 Fe1 128.3(5) . . ?
C40 O12 Fe2 132.4(5) . . ?
C20 O7 C21 120.2(6) . . ?
C53 O15 Fe2 131.3(5) . . ?
C59 O16 C60 116.5(6) . . ?
C40 O11 Fe1 132.2(5) . . ?
C46 C41 C42 118.8(7) . . ?
C46 C41 C40 124.0(7) . . ?
C42 C41 C40 117.2(7) . . ?
C7 O4 C8 122.2(6) . . ?
C73 O19 C72 118.7(7) . . ?
O10 C33 C32 123.0(7) . . ?
O10 C33 C28 116.7(7) . . ?
C32 C33 C28 120.2(7) . . ?
C59 C54 C55 116.9(7) . . ?
C59 C54 C53 123.6(7) . . ?
C55 C54 C53 119.4(7) . . ?
C56 C55 C54 123.3(8) . . ?
C44 C45 C46 120.7(8) . . ?
C20 C15 C16 119.2(7) . . ?
C20 C15 C14 124.2(7) . . ?
C16 C15 C14 116.6(7) . . ?
C45 C44 C43 121.0(9) . . ?
C17 C18 C19 121.4(9) . . ?
C68 C67 C72 117.8(8) . . ?
C68 C67 C66 117.5(7) . . ?
C72 C67 C66 124.5(8) . . ?
C3 C2 C7 119.4(7) . . ?
C3 C2 C1 120.0(7) . . ?
C7 C2 C1 120.5(7) . . ?
C17 C16 C15 120.4(8) . . ?
C58 C57 C56 121.0(8) . . ?
C5 C4 C3 118.1(8) . . ?
C37 C36 C35 119.7(9) . . ?
C54 C59 C58 121.2(8) . . ?
C54 C59 O16 120.3(7) . . ?
C58 C59 O16 118.1(7) . . ?
C41 C42 C43 120.7(8) . . ?
C2 C3 C4 120.7(8) . . ?
C13 C8 C9 120.8(8) . . ?
C13 C8 O4 118.1(8) . . ?
C9 C8 O4 120.5(8) . . ?
C5 C6 C7 118.4(8) . . ?
O7 C20 C15 117.7(7) . . ?
O7 C20 C19 121.3(7) . . ?
C15 C20 C19 120.9(8) . . ?
C69 C68 C67 121.4(8) . . ?
C38 C37 C36 120.7(9) . . ?
C18 C19 C20 118.4(8) . . ?
C29 C30 C31 117.9(8) . . ?
C26 C21 C22 120.4(8) . . ?
C26 C21 O7 121.8(7) . . ?
C22 C21 O7 117.7(7) . . ?
C61 C60 C65 123.3(9) . . ?
C61 C60 O16 122.6(8) . . ?
C65 C60 O16 114.1(8) . . ?
C48 C47 C52 121.6(9) . . ?
C48 C47 O13 117.2(8) . . ?
C52 C47 O13 121.2(8) . . ?
O2 C1 O3 126.4(7) . . ?
O2 C1 C2 116.2(7) . . ?
O3 C1 C2 117.4(7) . . ?
C34 C35 C36 119.0(8) . . ?
C11 C12 C13 119.1(8) . . ?
C18 C17 C16 119.6(8) . . ?
C77 C78 C73 117.9(9) . . ?
C74 C73 O19 125.5(8) . . ?
C74 C73 C78 120.4(9) . . ?
O19 C73 C78 113.6(8) . . ?
C24 C25 C26 120.8(8) . . ?
C29 C28 C33 117.0(7) . . ?
C29 C28 C27 118.2(7) . . ?
C33 C28 C27 124.7(7) . . ?
C34 C39 C38 118.3(8) . . ?
C55 C56 C57 117.9(8) . . ?
C37 C38 C39 120.4(8) . . ?
C4 C5 C6 123.3(8) . . ?
O18 C66 O17 125.3(8) . . ?
O18 C66 C67 119.3(8) . . ?
O17 C66 C67 115.4(7) . . ?
O4 C7 C2 115.9(7) . . ?
O4 C7 C6 124.1(7) . . ?
C2 C7 C6 119.9(8) . . ?
C31 C32 C33 120.8(8) . . ?
O6 C14 O5 124.7(7) . . ?
O6 C14 C15 117.6(7) . . ?
O5 C14 C15 117.7(7) . . ?
C67 C72 C71 120.8(8) . . ?
C67 C72 O19 120.3(8) . . ?
C71 C72 O19 118.8(8) . . ?
C77 C76 C75 119.9(10) . . ?
O8 C27 O9 124.6(7) . . ?
O8 C27 C28 116.7(7) . . ?
O9 C27 C28 118.6(7) . . ?
C44 C43 C42 118.8(8) . . ?
C10 C9 C8 118.6(8) . . ?
C70 C71 C72 120.1(9) . . ?
C11 C10 C9 121.7(9) . . ?
C32 C31 C30 120.7(9) . . ?
C8 C13 C12 120.1(8) . . ?
O15 C53 O14 124.6(7) . . ?
O15 C53 C54 119.2(7) . . ?
O14 C53 C54 116.2(7) . . ?
C41 C46 C45 120.1(8) . . ?
C41 C46 O13 120.9(7) . . ?
C45 C46 O13 119.0(7) . . ?
C22 C23 C24 120.8(9) . . ?
C23 C22 C21 119.5(8) . . ?
C30 C29 C28 123.3(8) . . ?
C69 C70 C71 119.7(9) . . ?
C21 C26 C25 119.6(8) . . ?
C60 C61 C62 119.0(9) . . ?
C23 C24 C25 118.9(8) . . ?
O11 C40 O12 125.1(7) . . ?
O11 C40 C41 115.7(7) . . ?
O12 C40 C41 119.1(7) . . ?
C35 C34 C39 122.0(8) . . ?
C35 C34 O10 120.2(7) . . ?
C39 C34 O10 117.7(7) . . ?
C70 C69 C68 120.2(9) . . ?
C10 C11 C12 119.7(8) . . ?
C63 C62 C61 119.1(10) . . ?
C57 C58 C59 119.6(8) . . ?
C47 C52 C51 118.6(9) . . ?
C50 C49 C48 120.1(11) . . ?
C76 C77 C78 121.2(10) . . ?
C63 C64 C65 119.6(10) . . ?
C60 C65 C64 117.7(9) . . ?
C49 C50 C51 122.3(11) . . ?
C73 C74 C75 120.0(9) . . ?
C76 C75 C74 120.5(9) . . ?
C47 C48 C49 118.2(10) . . ?
O24 N1 O25 119.9(9) . . ?
O24 N1 O26 121.6(8) . . ?
O25 N1 O26 118.4(9) . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF

# Attachment '- Murrie_Fe9.cif'

#------------------ SECTION 1. GLOBAL INFORMATION ---------------------------#

data_Murrie_Fe9
_database_code_depnum_ccdc_archive 'CCDC 803996'
#TrackingRef '- Murrie_Fe9.cif'

_publ_section_references         
;
#
# Put here all your general crystallographic references
# Unecessary ones can be deleted from the document CIF
#

Bruker (2007) APEX2 (Version 2.1-4), SAINT (version 7.34A), SADABS
(version 2007/4), BrukerAXS Inc, Madison, Wisconsin, USA.

SHELX Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.

WinGX: Farrugia, L. J. (1999). J. Appl. Cryst. 32, 837-838.

;
#

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        
;
?
;
_chemical_formula_sum            'C186 H162 Fe9 N10 O53'
_chemical_formula_weight         3888.91

#==============================================================================

# CRYSTAL DATA

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   24.5836(5)
_cell_length_b                   23.4043(4)
_cell_length_c                   32.2296(5)
_cell_angle_alpha                90
_cell_angle_beta                 108.2720(10)
_cell_angle_gamma                90
_cell_volume                     17608.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7980
_exptl_absorpt_coefficient_mu    0.807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2001)'
_exptl_absorpt_correction_T_min  0.755144
_exptl_absorpt_correction_T_max  1.0000

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex II CCD'
_diffrn_measurement_method       'CCD; rotation images'
_diffrn_reflns_number            106202
_diffrn_reflns_av_R_equivalents  0.0877
_diffrn_reflns_av_unetI/netI     0.0705
_diffrn_reflns_theta_min         1.23
_diffrn_reflns_theta_max         20.81
_diffrn_reflns_theta_full        20.81
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       32

#==============================================================================

# STRUCTURE SOLUTION

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#==============================================================================

# REFINEMENT DATA

_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^ > 2\s(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.

There is a significant amount of disorder in this structure. The
unsubstituted benzene ring of one of the phenoxybenzoic acid molecules is
disordered over two positions (O28, C59-C64 and O28A, C59A-C64A). Restraints
had to be used to ensure that the C-C bond lengths and angles were consistent
with those expected for a benzene ring on both molecules. The refinement of
two rings and the connecting O atoms (O28 and O28A) were limited to isotropic
thermal parameters. The occupancy of these two groups was allowed to refine
freely and the best fit to the data was obtained for 50:50 disorder. The
occupancy was fixed to this for the final refinement. It was possible to
identify an acetonitrile molecule (N3 C65 C66) in the same position as the
C59-C64 ring and this was refined to an occupancy of 50% also. It was not
possible to identify a second half-occupied acetonitrile molecule on the same
position as the C59A-C64A group, but a large amount of residual electron
density remains in this position suggesting an acetonitrile molecule may
occupy this position when the phenyl ring is not present.

The acetonitrile molecules were modelled as far as possible. The acetonitrile
molecules containing N9 and N9A are also modelled as disordered - the occupancy
of each was again allowed to refine freely and this was fixed at 60:40 in the
final refinement. The thermal parameters for all acetonitrile molecules were
refined isotropically. The acetonitrile molecule containing N10, C188 and C187
was only stable in refinement with restraints placed on the N10 C188 distance
and the C188 C187 distance, and with the thermal parameters of N10 and C188
constrained to be the same.

All H atoms were placed on calculated positions. Hydrogens were not added to
the water molecule.
;
_reflns_number_total             18310
_reflns_number_gt                12930
_reflns_threshold_expression     >2\s(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.097
_refine_ls_R_factor_gt           0.0617
_refine_ls_wR_factor_ref         0.1827
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_restrained_S_all      0.966
_refine_ls_number_reflns         18310
_refine_ls_number_parameters     2227
_refine_ls_number_restraints     53
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0952P)^2^+116.4710P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.352
_refine_diff_density_min         -0.87
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
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 0 '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 0.006 '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'

_computing_data_collection       'Apex II (Bruker AXS BV,2010)'
_computing_cell_refinement       'Apex II (Bruker AXS BV,2010)'
_computing_data_reduction        'Apex II (Bruker AXS BV,2010)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Fe1 0.86353(5) 0.16244(5) 0.64419(4) 0.0221(3) Uani d . 1 . . Fe
Fe2 0.73851(5) 0.15911(5) 0.60008(4) 0.0199(3) Uani d . 1 . . Fe
Fe3 0.80934(5) 0.27138(5) 0.57688(4) 0.0192(3) Uani d . 1 . . Fe
Fe4 0.75940(5) 0.40272(5) 0.57743(4) 0.0185(3) Uani d . 1 . . Fe
Fe5 0.68004(5) 0.31245(5) 0.59164(4) 0.0185(3) Uani d . 1 . . Fe
Fe6 0.72296(5) 0.45041(5) 0.65486(4) 0.0195(3) Uani d . 1 . . Fe
Fe7 0.77764(5) 0.42447(5) 0.74883(4) 0.0222(3) Uani d . 1 . . Fe
Fe8 0.65095(5) 0.21428(5) 0.63990(4) 0.0195(3) Uani d . 1 . . Fe
Fe9 0.67059(5) 0.33714(5) 0.69719(4) 0.0187(3) Uani d . 1 . . Fe
O1 0.8025(2) 0.2108(2) 0.61315(15) 0.0188(13) Uani d . 1 . . O
O2 0.7586(2) 0.3220(2) 0.59210(15) 0.0186(13) Uani d . 1 . . O
O3 0.6757(2) 0.2232(2) 0.58312(16) 0.0186(13) Uani d . 1 . . O
H3 0.6443 0.2125 0.5569 0.022 Uiso calc R 1 . . H
O4 0.6794(2) 0.2921(2) 0.64953(16) 0.0188(13) Uani d . 1 . . O
O5 0.7272(2) 0.3905(2) 0.69664(16) 0.0194(13) Uani d . 1 . . O
O6 0.6852(2) 0.4005(2) 0.59830(16) 0.0170(13) Uani d . 1 . . O
H6 0.6524 0.4198 0.5776 0.02 Uiso calc R 1 . . H
C1 0.9393(4) 0.1208(3) 0.7261(3) 0.027(2) Uani d . 1 . . C
C2 0.8961(3) 0.1563(4) 0.7398(3) 0.024(2) Uani d . 1 . . C
H2A 0.8909 0.1399 0.7659 0.029 Uiso calc R 1 . . H
H2B 0.911 0.1947 0.7468 0.029 Uiso calc R 1 . . H
C3 0.7988(4) 0.1106(3) 0.7027(3) 0.024(2) Uani d . 1 . . C
C4 0.8000(4) 0.0712(4) 0.6653(3) 0.028(2) Uani d . 1 . . C
H4A 0.8335 0.0468 0.6747 0.033 Uiso calc R 1 . . H
H4B 0.7663 0.047 0.6574 0.033 Uiso calc R 1 . . H
C5 0.7397(3) 0.1374(4) 0.6940(3) 0.024(2) Uani d . 1 . . C
H5A 0.7112 0.1073 0.6885 0.029 Uiso calc R 1 . . H
H5B 0.7386 0.1582 0.7197 0.029 Uiso calc R 1 . . H
C6 0.8097(4) 0.0758(4) 0.7445(3) 0.029(2) Uani d . 1 . . C
H6A 0.812 0.1015 0.7686 0.035 Uiso calc R 1 . . H
H6B 0.7775 0.0503 0.7414 0.035 Uiso calc R 1 . . H
N1 0.8408(3) 0.1591(3) 0.7056(2) 0.0213(17) Uani d . 1 . . N
H1 0.8235 0.1925 0.7084 0.026 Uiso calc R 1 . . H
O7 0.9248(2) 0.1111(2) 0.68442(19) 0.0269(14) Uani d . 1 . . O
O8 0.9839(3) 0.1046(3) 0.75288(19) 0.0352(16) Uani d . 1 . . O
O9 0.8013(2) 0.1038(2) 0.62794(16) 0.0217(13) Uani d . 1 . . O
O10 0.7257(2) 0.1752(2) 0.65770(16) 0.0172(13) Uani d . 1 . . O
O11 0.8610(3) 0.0428(3) 0.7547(2) 0.0382(16) Uani d . 1 . . O
H11 0.8532 0.01 0.7459 0.057 Uiso calc R 1 . . H
C7 0.8467(3) 0.4504(3) 0.6554(3) 0.021(2) Uani d . 1 . . C
H7A 0.8474 0.4835 0.6375 0.026 Uiso calc R 1 . . H
H7B 0.875 0.4234 0.6519 0.026 Uiso calc R 1 . . H
C8 0.8636(3) 0.4690(3) 0.7033(2) 0.022(2) Uani d . 1 . . C
C9 0.8226(3) 0.5153(3) 0.7092(3) 0.025(2) Uani d . 1 . . C
H9A 0.8397 0.5344 0.737 0.03 Uiso calc R 1 . . H
H9B 0.817 0.5436 0.6862 0.03 Uiso calc R 1 . . H
C10 0.9243(3) 0.4927(4) 0.7139(3) 0.026(2) Uani d . 1 . . C
H10A 0.9505 0.4615 0.7144 0.031 Uiso calc R 1 . . H
H10B 0.9259 0.5189 0.691 0.031 Uiso calc R 1 . . H
C11 0.9014(4) 0.4119(4) 0.7735(3) 0.026(2) Uani d . 1 . . C
H11A 0.9385 0.4228 0.7713 0.031 Uiso calc R 1 . . H
H11B 0.9036 0.3722 0.7826 0.031 Uiso calc R 1 . . H
C12 0.8872(4) 0.4490(4) 0.8074(3) 0.029(2) Uani d . 1 . . C
N2 0.8577(3) 0.4179(3) 0.7304(2) 0.0201(17) Uani d . 1 . . N
H2 0.8565 0.3854 0.7147 0.024 Uiso calc R 1 . . H
O12 0.7921(2) 0.4249(2) 0.64005(16) 0.0187(13) Uani d . 1 . . O
O13 0.7689(2) 0.4921(2) 0.70802(16) 0.0228(14) Uani d . 1 . . O
O14 0.9428(3) 0.5216(3) 0.75492(18) 0.0356(16) Uani d . 1 . . O
H14 0.9611 0.5501 0.7528 0.053 Uiso calc R 1 . . H
O15 0.8343(3) 0.4627(2) 0.79851(17) 0.0268(14) Uani d . 1 . . O
O16 0.9258(3) 0.4627(3) 0.84026(19) 0.0369(16) Uani d . 1 . . O
O17 0.9181(2) 0.2287(3) 0.66668(17) 0.0264(14) Uani d . 1 . . O
O18 0.8826(2) 0.3032(2) 0.62273(18) 0.0255(14) Uani d . 1 . . O
C13 0.9194(4) 0.2796(4) 0.6543(3) 0.022(2) Uani d . 1 . . C
C14 0.9671(4) 0.3151(4) 0.6819(3) 0.025(2) Uani d . 1 . . C
C15 0.9783(4) 0.3169(4) 0.7266(3) 0.028(2) Uani d . 1 . . C
H15 0.9557 0.2949 0.7388 0.033 Uiso calc R 1 . . H
C16 1.0215(4) 0.3498(4) 0.7543(3) 0.036(2) Uani d . 1 . . C
H16 1.0274 0.3503 0.7842 0.043 Uiso calc R 1 . . H
C17 1.0558(4) 0.3821(4) 0.7361(3) 0.037(2) Uani d . 1 . . C
H17 1.0852 0.4043 0.754 0.045 Uiso calc R 1 . . H
C18 1.0462(4) 0.3813(4) 0.6921(3) 0.041(3) Uani d . 1 . . C
H18 1.0691 0.4034 0.6801 0.049 Uiso calc R 1 . . H
C19 1.0028(4) 0.3479(4) 0.6648(3) 0.032(2) Uani d . 1 . . C
O19 0.9942(2) 0.3453(3) 0.6200(2) 0.0402(17) Uani d . 1 . . O
C20 1.0421(4) 0.3422(4) 0.6065(3) 0.041(3) Uani d . 1 . . C
C21 1.0855(5) 0.3044(5) 0.6249(4) 0.053(3) Uani d . 1 . . C
H21 1.0841 0.2808 0.6478 0.063 Uiso calc R 1 . . H
C22 1.1319(5) 0.3019(5) 0.6088(4) 0.062(3) Uani d . 1 . . C
H22 1.1622 0.2772 0.6215 0.074 Uiso calc R 1 . . H
C23 1.1332(5) 0.3359(6) 0.5738(4) 0.067(4) Uani d . 1 . . C
H23 1.1639 0.3338 0.5628 0.08 Uiso calc R 1 . . H
C24 1.0888(5) 0.3725(5) 0.5558(4) 0.060(3) Uani d . 1 . . C
H24 1.0894 0.3954 0.5324 0.072 Uiso calc R 1 . . H
C25 1.0439(4) 0.3757(5) 0.5716(3) 0.045(3) Uani d . 1 . . C
H25 1.014 0.4008 0.5588 0.054 Uiso calc R 1 . . H
O20 0.8971(2) 0.1434(2) 0.59678(18) 0.0274(14) Uani d . 1 . . O
O21 0.8676(3) 0.2218(3) 0.55536(18) 0.0323(15) Uani d . 1 . . O
C26 0.8978(4) 0.1786(4) 0.5669(3) 0.029(2) Uani d . 1 . . C
C27 0.9422(4) 0.1702(4) 0.5445(3) 0.035(2) Uani d . 1 . . C
C28 0.9842(4) 0.2124(5) 0.5486(3) 0.051(3) Uani d . 1 . . C
H28 0.983 0.2452 0.5645 0.062 Uiso calc R 1 . . H
C29 1.0262(5) 0.2067(7) 0.5302(4) 0.089(5) Uani d . 1 . . C
H29 1.0534 0.2354 0.5334 0.106 Uiso calc R 1 . . H
C30 1.0288(5) 0.1585(7) 0.5066(4) 0.092(5) Uani d . 1 . . C
H30 1.0584 0.1542 0.4947 0.11 Uiso calc R 1 . . H
C31 0.9875(5) 0.1163(6) 0.5005(4) 0.073(4) Uani d . 1 . . C
H31 0.9883 0.0839 0.4839 0.088 Uiso calc R 1 . . H
C32 0.9446(4) 0.1241(5) 0.5201(3) 0.043(3) Uani d . 1 . . C
O22 0.9033(3) 0.0812(3) 0.5162(2) 0.0492(19) Uani d . 1 . . O
C33 0.8820(5) 0.0550(5) 0.4757(3) 0.046(3) Uani d . 1 . . C
C34 0.8528(5) 0.0853(6) 0.4395(4) 0.062(3) Uani d . 1 . . C
H34 0.8476 0.1244 0.4415 0.074 Uiso calc R 1 . . H
C35 0.8307(5) 0.0575(8) 0.3997(4) 0.083(4) Uani d . 1 . . C
H35 0.8118 0.0779 0.3746 0.099 Uiso calc R 1 . . H
C36 0.8372(8) -0.0001(9) 0.3980(6) 0.111(7) Uani d . 1 . . C
H36 0.8229 -0.0189 0.3714 0.134 Uiso calc R 1 . . H
C37 0.8637(10) -0.0300(7) 0.4337(6) 0.141(9) Uani d . 1 . . C
H37 0.8656 -0.0696 0.4322 0.169 Uiso calc R 1 . . H
C38 0.8888(7) -0.0023(6) 0.4739(4) 0.097(5) Uani d . 1 . . C
H38 0.9095 -0.0227 0.4985 0.117 Uiso calc R 1 . . H
O23 0.7507(2) 0.2399(2) 0.52324(16) 0.0226(14) Uani d . 1 . . O
O24 0.7343(2) 0.1487(2) 0.53644(17) 0.0231(14) Uani d . 1 . . O
C39 0.7392(3) 0.1888(4) 0.5116(3) 0.019(2) Uani d . 1 . . C
C40 0.7297(4) 0.1785(4) 0.4644(3) 0.030(2) Uani d . 1 . . C
C41 0.7572(4) 0.2145(4) 0.4433(3) 0.042(3) Uani d . 1 . . C
H41 0.78 0.2437 0.4592 0.05 Uiso calc R 1 . . H
C42 0.7520(6) 0.2087(5) 0.3996(4) 0.062(4) Uani d . 1 . . C
H42 0.7724 0.2324 0.3867 0.075 Uiso calc R 1 . . H
C43 0.7165(6) 0.1675(5) 0.3758(3) 0.070(4) Uani d . 1 . . C
H43 0.7118 0.1641 0.3462 0.085 Uiso calc R 1 . . H
C44 0.6870(5) 0.1304(5) 0.3951(3) 0.057(3) Uani d . 1 . . C
H44 0.663 0.1023 0.3786 0.068 Uiso calc R 1 . . H
C45 0.6943(4) 0.1362(4) 0.4392(3) 0.035(2) Uani d . 1 . . C
O25 0.6658(3) 0.0969(3) 0.4569(2) 0.0406(17) Uani d . 1 . . O
C46 0.6233(5) 0.1148(4) 0.4710(3) 0.041(3) Uani d . 1 . . C
C47 0.5961(5) 0.0724(5) 0.4869(3) 0.053(3) Uani d . 1 . . C
H47 0.6082 0.0346 0.4879 0.063 Uiso calc R 1 . . H
C48 0.5495(5) 0.0876(5) 0.5015(3) 0.056(3) Uani d . 1 . . C
H48 0.5303 0.0589 0.5112 0.067 Uiso calc R 1 . . H
C49 0.5313(5) 0.1444(5) 0.5019(4) 0.062(3) Uani d . 1 . . C
H49 0.5006 0.1541 0.5115 0.074 Uiso calc R 1 . . H
C50 0.5613(5) 0.1848(5) 0.4873(4) 0.062(3) Uani d . 1 . . C
H50 0.5521 0.2231 0.489 0.075 Uiso calc R 1 . . H
C51 0.6038(5) 0.1712(5) 0.4705(4) 0.053(3) Uani d . 1 . . C
H51 0.6204 0.1999 0.4584 0.064 Uiso calc R 1 . . H
O26 0.6797(3) 0.0958(2) 0.59052(17) 0.0253(14) Uani d . 1 . . O
O27 0.6154(2) 0.1362(3) 0.61723(18) 0.0283(14) Uani d . 1 . . O
C52 0.6361(4) 0.0944(4) 0.6033(3) 0.025(2) Uani d . 1 . . C
C53 0.6062(4) 0.0382(4) 0.6007(3) 0.031(2) Uani d . 1 A . C
C54 0.6313(4) -0.0122(5) 0.5964(4) 0.054(3) Uani d . 1 . . C
C55 0.6023(5) -0.0649(5) 0.5942(4) 0.065(3) Uani d . 1 A . C
H55 0.6204 -0.099 0.5918 0.078 Uiso calc R 1 . . H
C56 0.5476(5) -0.0648(5) 0.5957(3) 0.049(3) Uani d . 1 . . C
H56 0.5277 -0.099 0.593 0.059 Uiso calc R 1 A . H
C57 0.5221(5) -0.0157(5) 0.6008(3) 0.055(3) Uani d . 1 A . C
H57 0.4852 -0.0163 0.6027 0.066 Uiso calc R 1 . . H
C58 0.5508(4) 0.0359(4) 0.6034(3) 0.046(3) Uani d . 1 . . C
O28 0.6908(6) -0.0180(5) 0.6050(4) 0.047(4) Uiso d PD 0.5 A 1 O
C59 0.7246(8) -0.0705(8) 0.6155(6) 0.056(6) Uiso d PD 0.5 A 1 C
C60 0.7429(11) -0.0834(10) 0.6579(7) 0.084(8) Uiso d PD 0.5 A 1 C
H60 0.7303 -0.0631 0.6779 0.101 Uiso calc PR 0.5 A 1 H
C61 0.7811(11) -0.1276(10) 0.6710(6) 0.089(9) Uiso d PD 0.5 A 1 C
H61 0.7976 -0.1359 0.7005 0.107 Uiso calc PR 0.5 A 1 H
C64 0.7422(7) -0.0969(7) 0.5852(5) 0.040(5) Uiso d PD 0.5 A 1 C
H64 0.7335 -0.0835 0.5567 0.048 Uiso calc PR 0.5 A 1 H
C63 0.7740(7) -0.1451(7) 0.5992(5) 0.042(5) Uiso d PD 0.5 A 1 C
H63 0.7817 -0.1693 0.5788 0.051 Uiso calc PR 0.5 A 1 H
C62 0.7939(8) -0.1579(8) 0.6410(5) 0.050(6) Uiso d PD 0.5 A 1 C
H62 0.8178 -0.1895 0.6495 0.059 Uiso calc PR 0.5 A 1 H
O28A 0.5224(6) 0.0788(7) 0.6196(5) 0.071(5) Uiso d PD 0.5 A 2 O
C63A 0.3925(8) 0.1000(8) 0.5353(6) 0.052(6) Uiso d PD 0.5 A 2 C
H63A 0.3698 0.0804 0.5109 0.063 Uiso calc PR 0.5 A 2 H
C60A 0.4521(7) 0.1578(6) 0.6042(5) 0.025(4) Uiso d PD 0.5 A 2 C
H60A 0.4741 0.1783 0.6283 0.03 Uiso calc PR 0.5 A 2 H
C59A 0.4687(8) 0.1076(8) 0.5927(7) 0.085(8) Uiso d PD 0.5 A 2 C
C61A 0.4047(9) 0.1753(9) 0.5800(7) 0.101(10) Uiso d PD 0.5 A 2 C
H61A 0.3899 0.209 0.5873 0.121 Uiso calc PR 0.5 A 2 H
C64A 0.4387(8) 0.0793(8) 0.5577(7) 0.069(7) Uiso d PD 0.5 A 2 C
H64A 0.4518 0.0449 0.55 0.082 Uiso calc PR 0.5 A 2 H
C62A 0.3757(11) 0.1484(10) 0.5456(8) 0.132(13) Uiso d PD 0.5 A 2 C
H62A 0.3418 0.1643 0.5276 0.158 Uiso calc PR 0.5 A 2 H
C65 0.775(2) -0.091(2) 0.6869(14) 0.139(14) Uiso d P 0.5 B 2 C
C66 0.7354(18) -0.1358(17) 0.6730(12) 0.144(14) Uiso d P 0.5 B 2 C
H66A 0.718 -0.1336 0.6419 0.217 Uiso calc PR 0.5 B 2 H
H66B 0.7065 -0.1321 0.687 0.217 Uiso calc PR 0.5 B 2 H
H66C 0.7545 -0.1719 0.6806 0.217 Uiso calc PR 0.5 B 2 H
N3 0.8131(15) -0.0590(14) 0.7068(11) 0.143(11) Uiso d P 0.5 B 2 N
O30 0.8290(2) 0.3253(2) 0.53397(16) 0.0217(13) Uani d . 1 . . O
O31 0.8323(2) 0.4114(2) 0.56404(17) 0.0229(14) Uani d . 1 . . O
C67 0.8468(3) 0.3755(4) 0.5393(3) 0.019(2) Uani d . 1 . . C
C68 0.8854(3) 0.3937(4) 0.5149(2) 0.018(2) Uani d . 1 . . C
C69 0.9074(3) 0.3512(4) 0.4944(3) 0.027(2) Uani d . 1 . . C
H69 0.8981 0.3133 0.4977 0.032 Uiso calc R 1 . . H
C70 0.9424(4) 0.3635(4) 0.4695(3) 0.033(2) Uani d . 1 . . C
H70 0.9562 0.3343 0.4559 0.039 Uiso calc R 1 . . H
C71 0.9565(4) 0.4195(4) 0.4648(3) 0.037(3) Uani d . 1 . . C
H71 0.9799 0.4285 0.448 0.045 Uiso calc R 1 . . H
C72 0.9358(4) 0.4624(4) 0.4853(3) 0.031(2) Uani d . 1 . . C
H72 0.9458 0.5001 0.4824 0.037 Uiso calc R 1 . . H
C73 0.9006(3) 0.4499(4) 0.5102(2) 0.022(2) Uani d . 1 . . C
O32 0.8769(2) 0.4955(2) 0.52649(18) 0.0280(15) Uani d . 1 . . O
C74 0.9136(4) 0.5241(4) 0.5621(3) 0.027(2) Uani d . 1 . . C
C75 0.9536(4) 0.4975(4) 0.5952(3) 0.033(2) Uani d . 1 . . C
H75 0.958 0.4581 0.5947 0.04 Uiso calc R 1 . . H
C76 0.9882(4) 0.5293(5) 0.6298(3) 0.046(3) Uani d . 1 . . C
H76 1.0168 0.5114 0.652 0.055 Uiso calc R 1 . . H
C77 0.9799(5) 0.5876(5) 0.6314(4) 0.051(3) Uani d . 1 . . C
H77 1.0024 0.609 0.6549 0.061 Uiso calc R 1 . . H
C78 0.9384(5) 0.6138(5) 0.5980(4) 0.049(3) Uani d . 1 . . C
H78 0.9332 0.6531 0.5985 0.059 Uiso calc R 1 . . H
C79 0.9046(4) 0.5821(4) 0.5640(3) 0.036(2) Uani d . 1 . . C
H79 0.8756 0.5997 0.542 0.043 Uiso calc R 1 . . H
O33 0.6549(2) 0.3195(2) 0.52516(17) 0.0192(13) Uani d . 1 . . O
O34 0.7139(2) 0.3870(2) 0.51441(16) 0.0196(13) Uani d . 1 . . O
C80 0.6761(4) 0.3487(4) 0.5012(3) 0.019(2) Uani d . 1 . . C
C81 0.6516(3) 0.3372(3) 0.4531(3) 0.021(2) Uani d . 1 . . C
C82 0.5969(4) 0.3131(4) 0.4385(3) 0.031(2) Uani d . 1 . . C
H82 0.5771 0.3065 0.4584 0.037 Uiso calc R 1 . . H
C83 0.5715(4) 0.2990(4) 0.3952(3) 0.035(2) Uani d . 1 . . C
H83 0.5347 0.2837 0.386 0.042 Uiso calc R 1 . . H
C84 0.6005(4) 0.3075(4) 0.3653(3) 0.036(2) Uani d . 1 . . C
H84 0.5841 0.2968 0.3362 0.043 Uiso calc R 1 . . H
C85 0.6540(4) 0.3319(4) 0.3793(3) 0.034(2) Uani d . 1 . . C
H85 0.6738 0.3379 0.3593 0.041 Uiso calc R 1 . . H
C86 0.6796(4) 0.3480(4) 0.4233(3) 0.027(2) Uani d . 1 . . C
O35 0.7340(2) 0.3702(2) 0.43470(18) 0.0276(14) Uani d . 1 . . O
C87 0.7380(4) 0.4278(4) 0.4257(3) 0.026(2) Uani d . 1 . . C
C88 0.6936(4) 0.4659(4) 0.4208(3) 0.030(2) Uani d . 1 . . C
H88 0.659 0.4533 0.4236 0.036 Uiso calc R 1 . . H
C89 0.7003(4) 0.5225(4) 0.4118(3) 0.042(3) Uani d . 1 . . C
H89 0.6704 0.5483 0.4085 0.051 Uiso calc R 1 . . H
C90 0.7525(5) 0.5410(5) 0.4076(3) 0.051(3) Uani d . 1 . . C
H90 0.7575 0.5791 0.4013 0.062 Uiso calc R 1 . . H
C91 0.7968(4) 0.5023(5) 0.4129(3) 0.046(3) Uani d . 1 . . C
H91 0.8316 0.5146 0.4105 0.055 Uiso calc R 1 . . H
C92 0.7897(4) 0.4458(4) 0.4217(3) 0.029(2) Uani d . 1 . . C
H92 0.8195 0.4199 0.425 0.035 Uiso calc R 1 . . H
O36 0.7235(2) 0.5238(2) 0.61982(18) 0.0235(14) Uani d . 1 . . O
O37 0.7449(2) 0.4866(2) 0.56284(17) 0.0223(13) Uani d . 1 . . O
C93 0.7379(3) 0.5275(4) 0.5857(3) 0.023(2) Uani d . 1 . . C
C94 0.7471(4) 0.5858(4) 0.5688(3) 0.031(2) Uani d . 1 . . C
C95 0.7477(4) 0.5897(4) 0.5260(3) 0.032(2) Uani d . 1 . . C
H95 0.7421 0.5569 0.5089 0.038 Uiso calc R 1 . . H
C96 0.7563(4) 0.6413(5) 0.5083(4) 0.046(3) Uani d . 1 . . C
H96 0.7573 0.6429 0.4797 0.056 Uiso calc R 1 . . H
C97 0.7636(5) 0.6911(5) 0.5332(5) 0.071(4) Uani d . 1 . . C
H97 0.7682 0.7262 0.5212 0.086 Uiso calc R 1 . . H
C98 0.7638(6) 0.6878(5) 0.5757(5) 0.088(5) Uani d . 1 . . C
H98 0.7696 0.7207 0.5927 0.105 Uiso calc R 1 . . H
C99 0.7554(5) 0.6359(4) 0.5938(4) 0.056(3) Uani d . 1 . . C
O38 0.7548(4) 0.6347(3) 0.6371(3) 0.080(3) Uani d . 1 . . O
C100 0.7992(5) 0.6634(4) 0.6679(4) 0.049(3) Uani d . 1 . . C
C101 0.7836(5) 0.6980(4) 0.6951(3) 0.050(3) Uani d . 1 . . C
H101 0.7452 0.7051 0.6916 0.06 Uiso calc R 1 . . H
C102 0.8274(8) 0.7234(6) 0.7293(4) 0.089(5) Uani d . 1 . . C
H102 0.8182 0.7484 0.7485 0.107 Uiso calc R 1 . . H
C103 0.8840(8) 0.7112(11) 0.7341(6) 0.125(9) Uani d . 1 . . C
H103 0.9133 0.7271 0.7569 0.15 Uiso calc R 1 . . H
C104 0.8958(9) 0.6761(10) 0.7055(10) 0.137(12) Uani d . 1 . . C
H104 0.9338 0.6678 0.7083 0.165 Uiso calc R 1 . . H
C105 0.8539(9) 0.6524(6) 0.6725(7) 0.105(7) Uani d . 1 . . C
H105 0.8632 0.6282 0.6529 0.126 Uiso calc R 1 . . H
O39 0.5906(2) 0.3173(2) 0.57431(17) 0.0231(14) Uani d . 1 . . O
O40 0.5707(2) 0.2435(2) 0.61112(17) 0.0232(14) Uani d . 1 . . O
C106 0.5578(3) 0.2893(4) 0.5890(2) 0.017(2) Uani d . 1 . . C
C107 0.4976(3) 0.3095(3) 0.5817(3) 0.021(2) Uani d . 1 . . C
C108 0.4804(4) 0.3225(3) 0.6176(3) 0.026(2) Uani d . 1 . . C
H108 0.5064 0.3186 0.6455 0.031 Uiso calc R 1 . . H
C109 0.4259(4) 0.3410(4) 0.6128(3) 0.037(2) Uani d . 1 . . C
H109 0.4154 0.3503 0.6373 0.044 Uiso calc R 1 . . H
C110 0.3865(4) 0.3458(4) 0.5717(3) 0.036(3) Uani d . 1 . . C
H110 0.3491 0.3571 0.5685 0.043 Uiso calc R 1 . . H
C111 0.4028(4) 0.3337(4) 0.5352(3) 0.034(2) Uani d . 1 . . C
H111 0.3768 0.3376 0.5073 0.041 Uiso calc R 1 . . H
C112 0.4580(4) 0.3160(4) 0.5408(3) 0.028(2) Uani d . 1 . . C
O41 0.4777(2) 0.3035(3) 0.50568(19) 0.0488(19) Uani d . 1 . . O
C113 0.4389(4) 0.2853(4) 0.4667(3) 0.032(2) Uani d . 1 . . C
C114 0.4017(5) 0.2407(5) 0.4647(4) 0.055(3) Uani d . 1 . . C
H114 0.4015 0.2225 0.4903 0.066 Uiso calc R 1 . . H
C115 0.3657(6) 0.2233(6) 0.4262(7) 0.096(6) Uani d . 1 . . C
H115 0.3403 0.1935 0.4251 0.115 Uiso calc R 1 . . H
C116 0.3666(6) 0.2499(9) 0.3885(6) 0.096(7) Uani d . 1 . . C
H116 0.3416 0.2378 0.3619 0.115 Uiso calc R 1 . . H
C117 0.4029(6) 0.2929(6) 0.3896(3) 0.064(4) Uani d . 1 . . C
H117 0.4036 0.3097 0.3636 0.077 Uiso calc R 1 . . H
C118 0.4402(4) 0.3132(4) 0.4297(3) 0.042(3) Uani d . 1 . . C
H118 0.4646 0.344 0.4309 0.051 Uiso calc R 1 . . H
O42 0.6048(2) 0.3875(2) 0.66061(16) 0.0190(13) Uani d . 1 . . O
O43 0.6433(2) 0.4725(2) 0.65282(17) 0.0229(14) Uani d . 1 . . O
C119 0.6030(4) 0.4414(4) 0.6551(2) 0.022(2) Uani d . 1 . . C
C120 0.5474(3) 0.4695(3) 0.6521(3) 0.021(2) Uani d . 1 . . C
C121 0.5164(3) 0.4493(4) 0.6785(3) 0.023(2) Uani d . 1 . . C
H121 0.53 0.4176 0.696 0.028 Uiso calc R 1 . . H
C122 0.4665(4) 0.4747(4) 0.6795(3) 0.030(2) Uani d . 1 . . C
H122 0.4467 0.4605 0.6976 0.036 Uiso calc R 1 . . H
C123 0.4459(4) 0.5214(4) 0.6533(3) 0.031(2) Uani d . 1 . . C
H123 0.4122 0.5389 0.6538 0.037 Uiso calc R 1 . . H
C124 0.4752(4) 0.5422(4) 0.6264(3) 0.031(2) Uani d . 1 . . C
H124 0.4607 0.5734 0.6084 0.037 Uiso calc R 1 . . H
C125 0.5255(4) 0.5173(4) 0.6257(3) 0.024(2) Uani d . 1 . . C
O45 0.5531(2) 0.5432(2) 0.59909(18) 0.0279(15) Uani d . 1 . . O
C126 0.5641(4) 0.5130(4) 0.5657(3) 0.024(2) Uani d . 1 . . C
C127 0.5973(4) 0.5412(4) 0.5447(3) 0.027(2) Uani d . 1 . . C
H127 0.6117 0.5774 0.5538 0.032 Uiso calc R 1 . . H
C128 0.6092(4) 0.5150(4) 0.5098(3) 0.030(2) Uani d . 1 . . C
H128 0.6318 0.5336 0.4957 0.036 Uiso calc R 1 . . H
C129 0.5876(4) 0.4617(4) 0.4962(3) 0.027(2) Uani d . 1 . . C
H129 0.595 0.4446 0.4724 0.032 Uiso calc R 1 . . H
C130 0.5550(4) 0.4336(4) 0.5177(3) 0.027(2) Uani d . 1 . . C
H130 0.5414 0.397 0.509 0.033 Uiso calc R 1 . . H
C131 0.5425(4) 0.4598(4) 0.5525(3) 0.024(2) Uani d . 1 . . C
H131 0.5198 0.4413 0.5666 0.029 Uiso calc R 1 . . H
O46 0.6524(2) 0.3806(2) 0.74932(17) 0.0233(14) Uani d . 1 . . O
O47 0.7176(2) 0.4497(2) 0.77408(18) 0.0307(15) Uani d . 1 . . O
C132 0.6686(4) 0.4267(4) 0.7691(3) 0.026(2) Uani d . 1 . . C
C133 0.6293(3) 0.4599(4) 0.7875(3) 0.023(2) Uani d . 1 . . C
C134 0.6416(5) 0.5169(4) 0.7974(3) 0.050(3) Uani d . 1 . . C
H134 0.6755 0.5319 0.7951 0.06 Uiso calc R 1 . . H
C135 0.6053(5) 0.5520(5) 0.8105(4) 0.065(4) Uani d . 1 . . C
H135 0.6137 0.5906 0.8155 0.079 Uiso calc R 1 . . H
C136 0.5565(5) 0.5292(5) 0.8161(4) 0.062(3) Uani d . 1 . . C
H136 0.5319 0.5524 0.8255 0.074 Uiso calc R 1 . . H
C137 0.5439(4) 0.4728(4) 0.8078(3) 0.038(3) Uani d . 1 . . C
H137 0.5108 0.4578 0.8117 0.046 Uiso calc R 1 . . H
C138 0.5795(4) 0.4375(4) 0.7938(3) 0.024(2) Uani d . 1 . . C
O48 0.5674(3) 0.3809(3) 0.7851(2) 0.0422(17) Uani d . 1 . . O
C139 0.5183(4) 0.3590(4) 0.7923(4) 0.041(3) Uani d . 1 . . C
C140 0.5209(5) 0.3384(4) 0.8331(4) 0.046(3) Uani d . 1 . . C
H140 0.5549 0.3397 0.8562 0.055 Uiso calc R 1 . . H
C141 0.4719(5) 0.3160(4) 0.8386(4) 0.051(3) Uani d . 1 . . C
H141 0.4727 0.3027 0.866 0.061 Uiso calc R 1 . . H
C142 0.4221(6) 0.3130(5) 0.8045(5) 0.062(4) Uani d . 1 . . C
H142 0.3895 0.2973 0.8087 0.075 Uiso calc R 1 . . H
C143 0.4199(5) 0.3334(4) 0.7634(4) 0.058(3) Uani d . 1 . . C
H143 0.386 0.331 0.7402 0.07 Uiso calc R 1 . . H
C144 0.4683(5) 0.3570(4) 0.7574(4) 0.047(3) Uani d . 1 . . C
H144 0.4674 0.3714 0.7303 0.057 Uiso calc R 1 . . H
O49 0.6362(2) 0.1992(2) 0.69516(16) 0.0191(13) Uani d . 1 . . O
O50 0.6069(2) 0.2862(2) 0.70824(16) 0.0194(13) Uani d . 1 . . O
C145 0.6073(3) 0.2324(4) 0.7112(3) 0.023(2) Uani d . 1 . . C
C146 0.5687(4) 0.2050(3) 0.7330(3) 0.023(2) Uani d . 1 . . C
C147 0.5185(4) 0.2302(4) 0.7314(3) 0.038(3) Uani d . 1 . . C
H147 0.511 0.267 0.72 0.045 Uiso calc R 1 . . H
C148 0.4779(4) 0.2034(4) 0.7461(4) 0.052(3) Uani d . 1 . . C
H148 0.4441 0.222 0.7451 0.063 Uiso calc R 1 . . H
C149 0.4886(4) 0.1489(4) 0.7622(3) 0.044(3) Uani d . 1 . . C
H149 0.4608 0.1295 0.7707 0.053 Uiso calc R 1 . . H
C150 0.5394(5) 0.1232(4) 0.7660(3) 0.047(3) Uani d . 1 . . C
H150 0.5461 0.0862 0.777 0.056 Uiso calc R 1 . . H
C151 0.5816(4) 0.1516(4) 0.7536(3) 0.038(3) Uani d . 1 . . C
O51 0.6369(3) 0.1308(3) 0.7646(2) 0.0424(17) Uani d . 1 . . O
C152 0.6430(4) 0.0723(4) 0.7596(3) 0.030(2) Uani d . 1 . . C
C153 0.6727(4) 0.0398(4) 0.7945(3) 0.031(2) Uani d . 1 . . C
H153 0.6873 0.0559 0.8222 0.037 Uiso calc R 1 . . H
C154 0.6805(4) -0.0169(4) 0.7878(4) 0.048(3) Uani d . 1 . . C
H154 0.7007 -0.0396 0.8113 0.057 Uiso calc R 1 . . H
C155 0.6590(5) -0.0409(5) 0.7472(4) 0.052(3) Uani d . 1 . . C
H155 0.665 -0.0795 0.7432 0.063 Uiso calc R 1 . . H
C156 0.6289(5) -0.0083(5) 0.7126(4) 0.048(3) Uani d . 1 . . C
H156 0.6143 -0.0248 0.6851 0.058 Uiso calc R 1 . . H
C157 0.6197(4) 0.0495(4) 0.7179(3) 0.043(3) Uani d . 1 . . C
H157 0.5988 0.072 0.6946 0.051 Uiso calc R 1 . . H
O52 0.7964(2) 0.3482(3) 0.78032(17) 0.0271(14) Uani d . 1 . . O
O53 0.7276(2) 0.2876(2) 0.74315(17) 0.0210(13) Uani d . 1 . . O
C158 0.7735(4) 0.2989(4) 0.7725(3) 0.027(2) Uani d . 1 . . C
C159 0.8015(4) 0.2503(4) 0.8021(3) 0.026(2) Uani d . 1 . . C
C160 0.7665(4) 0.2068(4) 0.8077(3) 0.023(2) Uani d . 1 . . C
H160 0.7277 0.2081 0.7921 0.027 Uiso calc R 1 . . H
C161 0.7873(4) 0.1611(4) 0.8358(3) 0.029(2) Uani d . 1 . . C
H161 0.7629 0.1323 0.839 0.035 Uiso calc R 1 . . H
C162 0.8451(4) 0.1595(4) 0.8587(3) 0.037(3) Uani d . 1 . . C
H162 0.8596 0.1298 0.8782 0.044 Uiso calc R 1 . . H
C163 0.8811(4) 0.2012(5) 0.8530(3) 0.053(3) Uani d . 1 . . C
H163 0.9201 0.1993 0.8682 0.064 Uiso calc R 1 . . H
C164 0.8598(4) 0.2461(4) 0.8248(3) 0.044(3) Uani d . 1 . . C
O54 0.8953(3) 0.2856(4) 0.8154(3) 0.098(4) Uani d . 1 . . O
C165 0.9519(4) 0.2910(5) 0.8437(4) 0.049(3) Uani d . 1 . . C
C166 0.9937(5) 0.2593(4) 0.8368(3) 0.048(3) Uani d . 1 . . C
H166 0.9846 0.2309 0.8155 0.057 Uiso calc R 1 . . H
C167 1.0499(4) 0.2686(5) 0.8609(3) 0.045(3) Uani d . 1 . . C
H167 1.0787 0.2459 0.8565 0.054 Uiso calc R 1 . . H
C168 1.0632(5) 0.3104(5) 0.8910(4) 0.054(3) Uani d . 1 . . C
H168 1.1014 0.3164 0.9072 0.065 Uiso calc R 1 . . H
C169 1.0225(6) 0.3438(6) 0.8983(4) 0.068(4) Uani d . 1 . . C
H169 1.0325 0.3731 0.9188 0.082 Uiso calc R 1 . . H
C170 0.9652(6) 0.3337(6) 0.8746(4) 0.069(4) Uani d . 1 . . C
H170 0.9364 0.3556 0.8797 0.082 Uiso calc R 1 . . H
O55 0.8178(2) 0.2075(2) 0.19364(17) 0.0290(15) Uani d . 1 . . O
N4 0.0063(3) 0.5450(3) 0.8504(2) 0.040(2) Uani d . 1 . . N
H4C -0.0184 0.5234 0.8299 0.048 Uiso calc R 1 . . H
H4D 0.0257 0.5668 0.8368 0.048 Uiso calc R 1 . . H
C171 -0.0275(4) 0.5836(5) 0.8706(3) 0.053(3) Uani d . 1 . . C
H17A -0.0023 0.5999 0.8974 0.064 Uiso calc R 1 . . H
H17B -0.0569 0.5617 0.8777 0.064 Uiso calc R 1 . . H
C172 0.0470(5) 0.5072(5) 0.8812(3) 0.057(3) Uani d . 1 . . C
H17C 0.0272 0.4852 0.8975 0.068 Uiso calc R 1 . . H
H17D 0.0763 0.5299 0.9017 0.068 Uiso calc R 1 . . H
C173 -0.0555(5) 0.6316(6) 0.8387(4) 0.077(4) Uani d . 1 . . C
H17E -0.0769 0.656 0.8518 0.116 Uiso calc R 1 . . H
H17F -0.0808 0.6153 0.8123 0.116 Uiso calc R 1 . . H
H17G -0.0263 0.6535 0.8319 0.116 Uiso calc R 1 . . H
C174 0.0744(5) 0.4673(5) 0.8566(5) 0.084(4) Uani d . 1 . . C
H17H 0.1009 0.4425 0.8769 0.125 Uiso calc R 1 . . H
H17I 0.0945 0.4892 0.8408 0.125 Uiso calc R 1 . . H
H17J 0.0453 0.4448 0.8364 0.125 Uiso calc R 1 . . H
N5 0.3419(4) 0.1812(4) 0.7636(3) 0.054(2) Uiso d . 1 . . N
C175 0.3409(4) 0.1406(4) 0.7829(3) 0.041(3) Uiso d . 1 . . C
C176 0.3393(5) 0.0893(4) 0.8079(3) 0.054(3) Uiso d . 1 . . C
H17K 0.3148 0.0956 0.8255 0.081 Uiso calc R 1 . . H
H17L 0.3773 0.0804 0.8264 0.081 Uiso calc R 1 . . H
H17M 0.3247 0.0581 0.7882 0.081 Uiso calc R 1 . . H
C177 0.3021(8) 0.2796(8) 0.6386(6) 0.116(6) Uiso d . 1 . . C
N6 0.2777(8) 0.3100(8) 0.6116(6) 0.173(7) Uiso d . 1 . . N
C178 0.3346(7) 0.2306(7) 0.6622(5) 0.127(6) Uiso d . 1 . . C
H78K 0.3411 0.2353 0.693 0.19 Uiso calc R 1 . . H
H78L 0.3707 0.2282 0.6567 0.19 Uiso calc R 1 . . H
H78M 0.3132 0.1962 0.6524 0.19 Uiso calc R 1 . . H
N7 0.7990(9) 0.7023(10) 0.8248(6) 0.195(8) Uiso d . 1 . . N
C179 0.7891(5) 0.5981(5) 0.7948(4) 0.066(3) Uiso d . 1 . . C
H17N 0.7832 0.5641 0.8095 0.099 Uiso calc R 1 . . H
H17O 0.8243 0.5949 0.788 0.099 Uiso calc R 1 . . H
H17P 0.7578 0.6029 0.7683 0.099 Uiso calc R 1 . . H
C180 0.7920(9) 0.6458(11) 0.8222(7) 0.160(8) Uiso d . 1 . . C
N8 0.7638(7) -0.1549(7) 0.7908(5) 0.144(6) Uiso d . 1 . . N
C181 0.7966(8) -0.1079(9) 0.7948(6) 0.130(6) Uiso d . 1 . . C
C182 0.8223(9) -0.0613(9) 0.7922(7) 0.158(8) Uiso d . 1 . . C
H18G 0.8512 -0.0539 0.8196 0.238 Uiso calc R 1 . . H
H18H 0.7951 -0.0305 0.7856 0.238 Uiso calc R 1 . . H
H18I 0.8398 -0.0645 0.7696 0.238 Uiso calc R 1 . . H
N9 0.7854(5) 0.0218(5) 0.5415(4) 0.041(3) Uiso d P 0.6 C 3 N
C184 0.8168(8) -0.0266(9) 0.5398(6) 0.060(5) Uiso d P 0.6 C 3 C
C183 0.8378(8) -0.0694(8) 0.5371(6) 0.061(5) Uiso d P 0.6 C 3 C
H18J 0.8785 -0.0645 0.5449 0.091 Uiso calc PR 0.6 C 3 H
H18K 0.8233 -0.0833 0.5077 0.091 Uiso calc PR 0.6 C 3 H
H18L 0.8293 -0.0965 0.5566 0.091 Uiso calc PR 0.6 C 3 H
N9A 0.8080(11) -0.1934(11) 0.4553(9) 0.072(7) Uiso d P 0.4 D 4 N
C185 0.8304(13) -0.1360(13) 0.5132(10) 0.067(9) Uiso d P 0.4 D 4 C
H18A 0.8118 -0.1407 0.5351 0.101 Uiso calc PR 0.4 D 4 H
H18B 0.8235 -0.0981 0.5013 0.101 Uiso calc PR 0.4 D 4 H
H18C 0.8709 -0.1418 0.5262 0.101 Uiso calc PR 0.4 D 4 H
C186 0.8120(17) -0.1699(17) 0.4850(14) 0.098(12) Uiso d P 0.4 D 4 C
N10 0.6994(13) 0.9801(11) 0.4289(9) 0.273(10) Uiso d D 1 . . N
C188 0.7107(16) 0.9411(13) 0.4118(12) 0.273(10) Uiso d D 1 . . C
C187 0.7248(9) 0.8953(9) 0.3856(7) 0.169(8) Uiso d D 1 . . C
H18D 0.726 0.8594 0.4002 0.254 Uiso calc R 1 . . H
H18E 0.7615 0.9028 0.3821 0.254 Uiso calc R 1 . . H
H18F 0.6961 0.8939 0.3574 0.254 Uiso calc R 1 . . H

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Fe1 0.0202(7) 0.0265(7) 0.0196(7) 0.0045(6) 0.0060(6) 0.0041(5)
Fe2 0.0217(7) 0.0216(7) 0.0164(7) 0.0001(6) 0.0059(6) 0.0015(5)
Fe3 0.0182(7) 0.0232(7) 0.0160(7) -0.0003(5) 0.0048(6) 0.0021(5)
Fe4 0.0185(7) 0.0218(7) 0.0151(7) -0.0020(5) 0.0050(6) 0.0004(5)
Fe5 0.0168(7) 0.0220(7) 0.0157(7) -0.0019(5) 0.0038(5) 0.0032(5)
Fe6 0.0198(7) 0.0214(7) 0.0178(7) -0.0009(5) 0.0068(6) 0.0009(5)
Fe7 0.0229(7) 0.0274(8) 0.0166(7) -0.0048(6) 0.0067(6) -0.0008(5)
Fe8 0.0181(7) 0.0213(7) 0.0190(7) -0.0005(5) 0.0057(6) 0.0028(5)
Fe9 0.0172(7) 0.0220(7) 0.0169(7) -0.0009(5) 0.0055(6) 0.0025(5)
O1 0.019(3) 0.025(3) 0.013(3) 0.001(3) 0.006(3) 0.005(2)
O2 0.018(3) 0.026(3) 0.009(3) -0.003(3) 0.000(2) 0.002(2)
O3 0.015(3) 0.020(3) 0.018(3) -0.005(2) 0.000(2) 0.001(2)
O4 0.021(3) 0.018(3) 0.019(3) -0.003(2) 0.009(3) 0.003(2)
O5 0.019(3) 0.021(3) 0.015(3) -0.007(3) 0.002(3) -0.001(2)
O6 0.017(3) 0.020(3) 0.014(3) 0.001(2) 0.005(2) 0.002(2)
C1 0.031(6) 0.020(5) 0.027(6) -0.002(4) 0.008(5) 0.011(4)
C2 0.026(6) 0.025(5) 0.022(5) 0.008(4) 0.009(5) -0.004(4)
C3 0.026(5) 0.023(5) 0.029(5) 0.004(4) 0.015(4) 0.002(4)
C4 0.026(5) 0.025(5) 0.035(6) 0.003(4) 0.014(5) 0.007(4)
C5 0.027(5) 0.025(5) 0.018(5) 0.002(4) 0.006(4) 0.005(4)
C6 0.030(6) 0.037(6) 0.026(5) 0.016(5) 0.014(4) 0.005(4)
N1 0.016(4) 0.022(4) 0.023(4) 0.006(3) 0.002(3) 0.004(3)
O7 0.024(3) 0.033(4) 0.024(4) 0.008(3) 0.007(3) 0.006(3)
O8 0.026(4) 0.053(4) 0.025(4) 0.015(3) 0.006(3) 0.013(3)
O9 0.023(3) 0.022(3) 0.022(3) 0.001(3) 0.010(3) 0.001(3)
O10 0.019(3) 0.020(3) 0.014(3) -0.001(2) 0.007(3) 0.003(2)
O11 0.042(4) 0.039(4) 0.036(4) 0.017(3) 0.015(3) 0.015(3)
C7 0.019(5) 0.022(5) 0.022(5) 0.000(4) 0.005(4) -0.004(4)
C8 0.027(5) 0.025(5) 0.014(5) -0.012(4) 0.005(4) -0.001(4)
C9 0.027(6) 0.026(5) 0.022(5) -0.009(4) 0.009(4) -0.003(4)
C10 0.019(5) 0.039(6) 0.020(5) -0.014(4) 0.006(4) -0.005(4)
C11 0.022(5) 0.035(6) 0.020(5) 0.003(4) 0.006(4) 0.005(4)
C12 0.037(7) 0.035(6) 0.014(6) -0.016(5) 0.007(5) -0.003(4)
N2 0.023(4) 0.025(4) 0.013(4) -0.010(3) 0.005(3) -0.003(3)
O12 0.015(3) 0.022(3) 0.018(3) -0.003(3) 0.004(3) -0.001(2)
O13 0.024(3) 0.026(3) 0.022(3) -0.009(3) 0.011(3) -0.003(3)
O14 0.037(4) 0.047(4) 0.024(4) -0.022(3) 0.010(3) -0.010(3)
O15 0.023(4) 0.036(4) 0.022(3) -0.009(3) 0.008(3) -0.002(3)
O16 0.033(4) 0.057(5) 0.019(4) -0.019(3) 0.006(3) -0.004(3)
O17 0.018(3) 0.031(4) 0.028(4) -0.001(3) 0.004(3) 0.008(3)
O18 0.016(3) 0.038(4) 0.022(4) -0.003(3) 0.006(3) 0.007(3)
C13 0.014(5) 0.033(6) 0.020(5) 0.001(5) 0.007(5) -0.002(5)
C14 0.022(5) 0.027(5) 0.021(6) 0.001(4) -0.001(4) 0.008(4)
C15 0.024(6) 0.036(6) 0.021(6) 0.001(5) 0.003(5) 0.001(4)
C16 0.033(6) 0.044(6) 0.023(6) 0.004(5) -0.002(5) 0.004(5)
C17 0.026(6) 0.046(7) 0.031(7) -0.010(5) -0.004(5) -0.004(5)
C18 0.021(6) 0.049(7) 0.051(8) -0.005(5) 0.009(5) 0.008(5)
C19 0.019(5) 0.042(6) 0.027(6) 0.000(5) -0.003(5) 0.010(5)
O19 0.021(4) 0.066(5) 0.031(4) -0.010(3) 0.004(3) 0.008(3)
C20 0.024(6) 0.050(7) 0.044(7) -0.005(5) 0.004(5) 0.001(5)
C21 0.044(7) 0.060(8) 0.051(7) -0.012(6) 0.013(6) -0.003(6)
C22 0.033(7) 0.071(9) 0.076(9) 0.002(6) 0.009(7) -0.009(7)
C23 0.057(9) 0.075(10) 0.083(10) -0.026(8) 0.043(8) -0.016(8)
C24 0.057(8) 0.069(9) 0.055(8) -0.017(7) 0.022(7) -0.004(6)
C25 0.032(6) 0.068(8) 0.036(7) -0.018(5) 0.012(5) 0.001(6)
O20 0.026(4) 0.034(4) 0.026(4) 0.012(3) 0.015(3) 0.014(3)
O21 0.033(4) 0.042(4) 0.026(4) 0.012(3) 0.015(3) 0.010(3)
C26 0.022(6) 0.043(7) 0.024(6) 0.000(5) 0.010(5) -0.005(5)
C27 0.035(6) 0.047(7) 0.020(5) 0.006(5) 0.005(5) -0.002(5)
C28 0.045(7) 0.072(8) 0.045(7) -0.025(6) 0.024(6) -0.017(6)
C29 0.057(9) 0.176(16) 0.048(8) -0.058(9) 0.038(7) -0.041(9)
C30 0.055(9) 0.170(16) 0.066(10) -0.040(10) 0.041(8) -0.049(10)
C31 0.059(9) 0.126(12) 0.043(8) 0.001(9) 0.027(7) -0.026(7)
C32 0.029(6) 0.068(8) 0.031(6) -0.003(6) 0.008(5) 0.007(6)
O22 0.070(5) 0.056(5) 0.023(4) 0.010(4) 0.016(4) -0.006(3)
C33 0.062(8) 0.043(7) 0.042(8) 0.007(6) 0.028(6) -0.004(6)
C34 0.064(8) 0.085(9) 0.045(8) 0.020(7) 0.030(7) -0.001(7)
C35 0.063(9) 0.146(16) 0.042(9) -0.003(9) 0.019(7) 0.003(9)
C36 0.173(18) 0.107(15) 0.078(13) -0.084(13) 0.075(13) -0.057(11)
C37 0.30(3) 0.071(12) 0.100(14) -0.036(14) 0.127(17) -0.035(11)
C38 0.191(17) 0.060(10) 0.051(9) 0.029(10) 0.053(10) -0.019(7)
O23 0.028(4) 0.022(4) 0.017(3) -0.001(3) 0.005(3) 0.002(3)
O24 0.028(4) 0.025(4) 0.017(3) 0.001(3) 0.008(3) 0.002(3)
C39 0.019(5) 0.025(6) 0.014(5) 0.000(4) 0.007(4) 0.000(5)
C40 0.042(6) 0.027(6) 0.022(6) -0.001(5) 0.012(5) -0.003(5)
C41 0.068(8) 0.030(6) 0.038(7) 0.002(5) 0.030(6) -0.006(5)
C42 0.118(11) 0.040(7) 0.043(8) 0.018(7) 0.045(8) 0.009(6)
C43 0.140(13) 0.057(9) 0.011(6) 0.025(8) 0.019(7) 0.008(6)
C44 0.093(10) 0.039(7) 0.029(7) 0.008(6) 0.004(6) -0.008(5)
C45 0.052(7) 0.033(6) 0.022(6) 0.010(5) 0.014(5) 0.006(5)
O25 0.044(4) 0.038(4) 0.039(4) 0.003(3) 0.011(4) -0.015(3)
C46 0.047(7) 0.042(7) 0.026(6) -0.012(6) -0.001(5) 0.001(5)
C47 0.060(8) 0.058(8) 0.039(7) -0.002(6) 0.013(6) -0.012(6)
C48 0.042(7) 0.085(10) 0.033(7) -0.015(7) 0.002(6) 0.007(6)
C49 0.052(8) 0.064(9) 0.066(8) 0.023(7) 0.012(7) -0.003(7)
C50 0.083(9) 0.035(7) 0.092(10) -0.008(6) 0.062(8) 0.003(6)
C51 0.051(7) 0.048(8) 0.063(8) 0.002(6) 0.023(6) 0.005(6)
O26 0.032(4) 0.024(4) 0.021(3) -0.010(3) 0.011(3) 0.000(3)
O27 0.026(4) 0.029(4) 0.029(4) -0.001(3) 0.007(3) 0.001(3)
C52 0.034(6) 0.020(6) 0.016(5) -0.014(5) -0.001(5) 0.001(4)
C53 0.035(6) 0.028(6) 0.029(6) -0.002(5) 0.008(5) -0.002(4)
C54 0.041(7) 0.048(8) 0.074(8) -0.018(6) 0.018(6) -0.028(6)
C55 0.063(9) 0.040(8) 0.087(10) 0.001(7) 0.018(7) -0.013(6)
C56 0.061(9) 0.036(7) 0.044(7) -0.025(6) 0.007(6) -0.003(5)
C57 0.049(7) 0.061(9) 0.057(8) -0.026(7) 0.020(6) -0.022(6)
C58 0.044(7) 0.046(7) 0.041(7) -0.008(6) 0.004(5) -0.001(5)
O30 0.022(3) 0.024(4) 0.018(3) -0.005(3) 0.004(3) -0.004(3)
O31 0.019(3) 0.033(4) 0.016(3) -0.008(3) 0.004(3) -0.005(3)
C67 0.008(5) 0.032(6) 0.009(5) -0.002(4) -0.007(4) 0.000(4)
C68 0.016(5) 0.031(6) 0.009(5) 0.001(4) 0.004(4) -0.002(4)
C69 0.018(5) 0.042(6) 0.020(5) -0.003(4) 0.007(4) -0.002(4)
C70 0.025(6) 0.043(7) 0.032(6) -0.006(5) 0.011(5) -0.010(5)
C71 0.028(6) 0.058(8) 0.030(6) -0.014(5) 0.014(5) -0.001(5)
C72 0.033(6) 0.034(6) 0.023(5) -0.014(5) 0.007(5) 0.005(5)
C73 0.022(5) 0.030(6) 0.010(5) -0.005(4) -0.002(4) 0.004(4)
O32 0.027(4) 0.022(4) 0.034(4) -0.009(3) 0.008(3) 0.001(3)
C74 0.024(6) 0.043(7) 0.018(6) -0.010(5) 0.012(5) -0.006(5)
C75 0.038(6) 0.042(6) 0.026(6) -0.021(5) 0.018(5) -0.005(5)
C76 0.039(7) 0.066(9) 0.036(7) -0.014(6) 0.017(5) 0.001(6)
C77 0.055(8) 0.067(9) 0.041(7) -0.030(7) 0.028(7) -0.030(6)
C78 0.043(7) 0.052(7) 0.058(8) -0.007(6) 0.025(7) -0.028(7)
C79 0.030(6) 0.042(7) 0.041(7) -0.008(5) 0.021(5) -0.016(5)
O33 0.015(3) 0.026(3) 0.017(3) 0.002(3) 0.006(3) 0.003(3)
O34 0.022(3) 0.024(3) 0.012(3) -0.003(3) 0.004(3) 0.004(3)
C80 0.016(5) 0.024(5) 0.016(5) 0.012(5) 0.005(4) 0.003(4)
C81 0.024(6) 0.024(5) 0.016(5) 0.000(4) 0.007(4) -0.003(4)
C82 0.031(6) 0.041(6) 0.018(6) -0.008(5) 0.002(5) 0.000(4)
C83 0.019(5) 0.043(6) 0.036(7) -0.004(5) -0.001(5) -0.003(5)
C84 0.048(7) 0.036(6) 0.019(6) 0.004(5) 0.004(5) -0.005(4)
C85 0.035(6) 0.051(7) 0.018(6) 0.000(5) 0.012(5) 0.003(5)
C86 0.027(6) 0.026(5) 0.024(6) 0.000(4) 0.005(5) -0.001(4)
O35 0.024(4) 0.031(4) 0.029(4) -0.001(3) 0.010(3) 0.001(3)
C87 0.030(6) 0.032(6) 0.016(5) -0.009(5) 0.006(4) -0.006(4)
C88 0.034(6) 0.028(6) 0.031(6) -0.007(5) 0.014(5) -0.006(4)
C89 0.038(7) 0.041(7) 0.043(7) 0.000(5) 0.005(5) -0.007(5)
C90 0.064(9) 0.037(7) 0.043(7) -0.015(7) 0.003(6) -0.006(5)
C91 0.035(7) 0.062(8) 0.042(7) -0.018(6) 0.011(5) -0.008(6)
C92 0.032(6) 0.039(7) 0.016(5) -0.005(5) 0.004(4) -0.002(4)
O36 0.027(4) 0.022(3) 0.022(4) -0.001(3) 0.009(3) 0.001(3)
O37 0.029(4) 0.018(3) 0.020(3) 0.005(3) 0.007(3) 0.003(3)
C93 0.009(5) 0.037(6) 0.023(6) 0.003(4) 0.003(4) 0.004(5)
C94 0.033(6) 0.025(6) 0.041(7) 0.004(4) 0.021(5) 0.006(5)
C95 0.025(6) 0.039(6) 0.034(6) -0.005(4) 0.012(5) 0.010(5)
C96 0.041(7) 0.046(8) 0.057(7) 0.008(5) 0.023(6) 0.031(6)
C97 0.104(11) 0.027(7) 0.110(11) 0.014(7) 0.071(9) 0.027(7)
C98 0.155(14) 0.027(7) 0.118(12) -0.016(8) 0.097(11) -0.014(7)
C99 0.096(9) 0.026(7) 0.071(9) -0.008(6) 0.063(7) 0.003(6)
O38 0.146(9) 0.041(5) 0.087(7) -0.044(5) 0.087(6) -0.028(5)
C100 0.077(9) 0.024(6) 0.066(8) -0.014(6) 0.050(7) -0.001(6)
C101 0.063(8) 0.037(7) 0.052(7) 0.008(6) 0.020(7) 0.000(6)
C102 0.122(14) 0.091(11) 0.053(9) -0.038(10) 0.027(9) 0.002(8)
C103 0.063(14) 0.19(2) 0.087(14) -0.071(14) -0.019(10) 0.080(14)
C104 0.068(13) 0.12(2) 0.24(3) 0.025(13) 0.065(19) 0.13(2)
C105 0.111(14) 0.034(9) 0.23(2) 0.017(9) 0.133(16) 0.028(11)
O39 0.018(3) 0.034(4) 0.017(3) -0.005(3) 0.007(3) 0.003(3)
O40 0.016(3) 0.029(4) 0.023(3) 0.002(3) 0.004(3) 0.003(3)
C106 0.022(5) 0.019(5) 0.008(5) -0.002(4) 0.000(4) 0.000(4)
C107 0.013(5) 0.023(5) 0.026(6) -0.001(4) 0.004(5) 0.004(4)
C108 0.018(6) 0.022(5) 0.036(6) 0.000(4) 0.006(5) -0.002(4)
C109 0.025(6) 0.038(6) 0.046(7) 0.000(5) 0.011(6) -0.005(5)
C110 0.015(5) 0.034(6) 0.061(8) 0.007(4) 0.016(6) 0.009(5)
C111 0.016(6) 0.047(6) 0.034(6) 0.010(5) 0.001(5) 0.015(5)
C112 0.028(6) 0.038(6) 0.026(6) -0.005(4) 0.018(5) 0.000(4)
O41 0.018(4) 0.101(6) 0.020(4) -0.006(4) -0.003(3) 0.006(4)
C113 0.019(5) 0.037(6) 0.035(6) 0.010(5) 0.001(5) 0.009(5)
C114 0.030(7) 0.046(8) 0.085(10) 0.006(6) 0.011(7) 0.005(7)
C115 0.042(9) 0.070(11) 0.176(18) -0.003(7) 0.036(12) -0.079(13)
C116 0.038(9) 0.143(17) 0.089(13) 0.022(10) -0.007(9) -0.088(13)
C117 0.069(9) 0.091(10) 0.021(7) 0.040(8) -0.001(7) -0.011(6)
C118 0.045(7) 0.047(7) 0.037(7) 0.010(5) 0.016(6) 0.010(5)
O42 0.016(3) 0.023(4) 0.018(3) 0.000(3) 0.005(3) 0.001(3)
O43 0.020(3) 0.021(3) 0.031(4) -0.003(3) 0.011(3) 0.001(3)
C119 0.031(6) 0.026(6) 0.010(5) 0.003(5) 0.009(4) 0.003(4)
C120 0.016(5) 0.026(5) 0.019(5) -0.002(4) 0.004(4) 0.003(4)
C121 0.019(5) 0.025(5) 0.026(5) 0.000(4) 0.009(4) 0.002(4)
C122 0.027(6) 0.040(6) 0.031(6) 0.008(5) 0.020(5) 0.002(5)
C123 0.019(5) 0.035(6) 0.038(6) 0.010(4) 0.008(5) -0.002(5)
C124 0.037(6) 0.029(6) 0.026(6) 0.014(5) 0.008(5) 0.006(4)
C125 0.027(6) 0.028(6) 0.018(5) 0.004(4) 0.007(4) 0.002(4)
O45 0.038(4) 0.021(3) 0.028(4) 0.009(3) 0.016(3) 0.002(3)
C126 0.027(5) 0.017(5) 0.024(5) 0.007(4) 0.003(4) 0.008(4)
C127 0.032(6) 0.021(5) 0.023(5) 0.005(4) 0.003(5) 0.012(4)
C128 0.023(5) 0.040(7) 0.026(6) 0.008(5) 0.004(4) 0.009(5)
C129 0.030(6) 0.032(6) 0.013(5) 0.013(5) -0.002(4) 0.002(4)
C130 0.034(6) 0.019(5) 0.023(6) 0.008(4) 0.001(5) 0.008(4)
C131 0.028(5) 0.031(6) 0.015(5) 0.006(4) 0.006(4) 0.006(4)
O46 0.019(3) 0.027(4) 0.025(3) 0.003(3) 0.009(3) 0.000(3)
O47 0.027(4) 0.041(4) 0.027(4) -0.009(3) 0.013(3) -0.007(3)
C132 0.030(6) 0.031(6) 0.016(5) 0.003(5) 0.004(4) 0.006(5)
C133 0.024(5) 0.029(6) 0.021(5) 0.007(4) 0.014(4) 0.002(4)
C134 0.056(7) 0.030(7) 0.079(8) -0.007(6) 0.044(7) -0.013(6)
C135 0.080(9) 0.030(7) 0.105(10) -0.010(6) 0.056(8) -0.028(6)
C136 0.065(9) 0.049(8) 0.090(10) 0.006(6) 0.053(7) -0.008(7)
C137 0.039(6) 0.028(6) 0.056(7) 0.006(5) 0.028(5) 0.001(5)
C138 0.027(6) 0.033(6) 0.016(5) 0.011(5) 0.012(4) 0.004(4)
O48 0.044(4) 0.026(4) 0.072(5) -0.005(3) 0.041(4) -0.007(3)
C139 0.035(7) 0.029(6) 0.068(8) 0.004(5) 0.029(7) -0.005(5)
C140 0.054(8) 0.031(6) 0.062(8) 0.001(5) 0.031(6) 0.001(5)
C141 0.047(8) 0.039(7) 0.079(9) 0.000(6) 0.037(8) 0.004(6)
C142 0.061(9) 0.046(8) 0.104(11) 0.001(6) 0.061(9) 0.002(7)
C143 0.046(8) 0.044(7) 0.094(10) 0.000(6) 0.037(7) 0.004(7)
C144 0.053(8) 0.037(7) 0.065(8) 0.008(6) 0.037(7) 0.007(5)
O49 0.019(3) 0.023(3) 0.018(3) 0.005(3) 0.009(3) 0.005(3)
O50 0.020(3) 0.016(4) 0.022(3) 0.001(3) 0.006(3) 0.003(3)
C145 0.017(5) 0.036(7) 0.014(5) 0.003(5) 0.004(4) 0.007(4)
C146 0.028(6) 0.021(5) 0.023(5) -0.001(4) 0.012(4) 0.003(4)
C147 0.045(7) 0.022(6) 0.059(7) 0.006(5) 0.035(6) 0.001(5)
C148 0.043(7) 0.039(7) 0.092(9) 0.008(5) 0.046(7) 0.015(6)
C149 0.046(7) 0.036(7) 0.059(7) -0.012(5) 0.030(6) 0.007(5)
C150 0.075(9) 0.029(6) 0.056(7) -0.009(6) 0.049(7) 0.001(5)
C151 0.043(7) 0.033(6) 0.047(7) -0.002(5) 0.028(6) 0.001(5)
O51 0.037(4) 0.047(5) 0.043(4) -0.003(3) 0.011(3) 0.003(3)
C152 0.024(5) 0.020(6) 0.045(7) -0.003(4) 0.012(5) 0.001(5)
C153 0.038(6) 0.026(6) 0.029(6) -0.002(5) 0.009(5) 0.004(5)
C154 0.053(7) 0.038(7) 0.049(8) -0.002(5) 0.012(6) 0.003(6)
C155 0.050(7) 0.039(7) 0.075(9) 0.001(6) 0.029(7) -0.009(7)
C156 0.052(7) 0.053(8) 0.042(7) -0.012(6) 0.019(6) -0.016(6)
C157 0.044(7) 0.042(7) 0.033(7) -0.011(5) -0.002(5) 0.006(5)
O52 0.024(4) 0.035(4) 0.021(3) -0.006(3) 0.005(3) 0.003(3)
O53 0.015(3) 0.030(4) 0.014(3) 0.000(3) -0.001(3) 0.005(3)
C158 0.024(6) 0.042(7) 0.020(6) 0.004(5) 0.016(5) 0.008(5)
C159 0.024(6) 0.044(6) 0.012(5) -0.006(5) 0.007(4) 0.004(4)
C160 0.018(5) 0.034(6) 0.014(5) 0.001(5) 0.002(4) 0.001(4)
C161 0.027(6) 0.034(6) 0.027(6) -0.004(5) 0.008(5) -0.002(5)
C162 0.037(7) 0.046(7) 0.025(6) 0.010(5) 0.005(5) 0.023(5)
C163 0.021(6) 0.079(9) 0.052(7) 0.001(6) 0.000(5) 0.044(6)
C164 0.025(6) 0.062(8) 0.040(6) -0.010(5) 0.002(5) 0.027(6)
O54 0.026(5) 0.114(7) 0.126(8) -0.016(5) -0.017(5) 0.100(6)
C165 0.018(7) 0.067(9) 0.051(8) -0.005(6) -0.003(6) 0.036(7)
C166 0.055(9) 0.041(7) 0.038(7) -0.010(6) 0.002(6) 0.012(5)
C167 0.029(7) 0.058(8) 0.042(7) 0.013(5) 0.004(6) 0.022(6)
C168 0.043(8) 0.065(8) 0.042(8) -0.016(7) -0.005(6) 0.008(7)
C169 0.082(11) 0.080(10) 0.034(7) 0.006(8) 0.007(8) -0.008(6)
C170 0.070(10) 0.095(11) 0.052(8) 0.045(8) 0.034(8) 0.025(8)
O55 0.024(3) 0.037(4) 0.024(3) -0.005(3) 0.003(3) -0.001(3)
N4 0.035(5) 0.059(6) 0.020(5) -0.014(4) 0.003(4) -0.014(4)
C171 0.046(7) 0.072(8) 0.051(7) -0.034(6) 0.030(6) -0.033(6)
C172 0.052(8) 0.062(8) 0.049(7) -0.024(6) 0.005(6) -0.012(6)
C173 0.060(9) 0.091(10) 0.079(10) 0.023(8) 0.020(7) 0.000(8)
C174 0.049(8) 0.055(8) 0.141(13) -0.001(6) 0.021(8) 0.004(8)

#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 O1 . 1.896(5) ?
Fe1 O9 . 1.999(5) ?
Fe1 O20 . 2.002(5) ?
Fe1 O17 . 2.030(6) ?
Fe1 O7 . 2.041(5) ?
Fe1 N1 . 2.219(6) ?
Fe1 Fe2 . 2.9554(16) ?
Fe2 O1 . 1.924(5) ?
Fe2 O9 . 1.999(5) ?
Fe2 O10 . 2.014(5) ?
Fe2 O26 . 2.025(6) ?
Fe2 O24 . 2.035(5) ?
Fe2 O3 . 2.098(5) ?
Fe3 O1 . 1.878(5) ?
Fe3 O2 . 1.892(5) ?
Fe3 O23 . 2.011(5) ?
Fe3 O30 . 2.038(5) ?
Fe3 O18 . 2.077(6) ?
Fe3 O21 . 2.122(6) ?
Fe4 O2 . 1.950(5) ?
Fe4 O31 . 1.981(5) ?
Fe4 O12 . 1.993(5) ?
Fe4 O34 . 2.022(5) ?
Fe4 O37 . 2.024(5) ?
Fe4 O6 . 2.133(5) ?
Fe5 O4 . 1.931(5) ?
Fe5 O2 . 1.940(5) ?
Fe5 O33 . 2.042(5) ?
Fe5 O6 . 2.073(5) ?
Fe5 O39 . 2.096(5) ?
Fe5 O3 . 2.106(5) ?
Fe6 O5 . 1.923(5) ?
Fe6 O13 . 1.987(5) ?
Fe6 O12 . 1.996(5) ?
Fe6 O43 . 2.006(5) ?
Fe6 O36 . 2.058(5) ?
Fe6 O6 . 2.118(5) ?
Fe6 Fe7 . 2.9654(16) ?
Fe7 O5 . 1.921(5) ?
Fe7 O15 . 1.976(6) ?
Fe7 O47 . 1.986(6) ?
Fe7 O13 . 2.026(5) ?
Fe7 O52 . 2.033(6) ?
Fe7 N2 . 2.231(6) ?
Fe8 O4 . 1.940(5) ?
Fe8 O49 . 1.957(5) ?
Fe8 O10 . 1.970(5) ?
Fe8 O40 . 2.018(5) ?
Fe8 O27 . 2.059(6) ?
Fe8 O3 . 2.112(5) ?
Fe9 O5 . 1.874(5) ?
Fe9 O4 . 1.930(5) ?
Fe9 O53 . 2.050(5) ?
Fe9 O42 . 2.050(5) ?
Fe9 O50 . 2.086(5) ?
Fe9 O46 . 2.128(6) ?
O3 H3 . 0.98 ?
O6 H6 . 0.98 ?
C1 O8 . 1.223(10) ?
C1 O7 . 1.298(10) ?
C1 C2 . 1.519(12) ?
C2 N1 . 1.458(10) ?
C2 H2A . 0.97 ?
C2 H2B . 0.97 ?
C3 N1 . 1.518(10) ?
C3 C5 . 1.525(11) ?
C3 C4 . 1.526(11) ?
C3 C6 . 1.527(11) ?
C4 O9 . 1.434(9) ?
C4 H4A . 0.97 ?
C4 H4B . 0.97 ?
C5 O10 . 1.420(9) ?
C5 H5A . 0.97 ?
C5 H5B . 0.97 ?
C6 O11 . 1.427(9) ?
C6 H6A . 0.97 ?
C6 H6B . 0.97 ?
N1 H1 . 0.91 ?
O11 H11 . 0.82 ?
C7 O12 . 1.408(9) ?
C7 C8 . 1.531(11) ?
C7 H7A . 0.97 ?
C7 H7B . 0.97 ?
C8 N2 . 1.514(10) ?
C8 C10 . 1.528(11) ?
C8 C9 . 1.531(11) ?
C9 O13 . 1.419(9) ?
C9 H9A . 0.97 ?
C9 H9B . 0.97 ?
C10 O14 . 1.426(9) ?
C10 H10A . 0.97 ?
C10 H10B . 0.97 ?
C11 N2 . 1.472(10) ?
C11 C12 . 1.521(12) ?
C11 H11A . 0.97 ?
C11 H11B . 0.97 ?
C12 O16 . 1.221(10) ?
C12 O15 . 1.283(11) ?
N2 H2 . 0.91 ?
O14 H14 . 0.82 ?
O17 C13 . 1.260(10) ?
O18 C13 . 1.257(10) ?
C13 C14 . 1.486(12) ?
C14 C15 . 1.382(11) ?
C14 C19 . 1.402(12) ?
C15 C16 . 1.386(12) ?
C15 H15 . 0.93 ?
C16 C17 . 1.390(13) ?
C16 H16 . 0.93 ?
C17 C18 . 1.365(13) ?
C17 H17 . 0.93 ?
C18 C19 . 1.391(13) ?
C18 H18 . 0.93 ?
C19 O19 . 1.392(10) ?
O19 C20 . 1.378(11) ?
C20 C21 . 1.372(14) ?
C20 C25 . 1.384(13) ?
C21 C22 . 1.394(15) ?
C21 H21 . 0.93 ?
C22 C23 . 1.388(16) ?
C22 H22 . 0.93 ?
C23 C24 . 1.365(16) ?
C23 H23 . 0.93 ?
C24 C25 . 1.355(14) ?
C24 H24 . 0.93 ?
C25 H25 . 0.93 ?
O20 C26 . 1.272(10) ?
O21 C26 . 1.239(10) ?
C26 C27 . 1.500(12) ?
C27 C32 . 1.348(13) ?
C27 C28 . 1.403(13) ?
C28 C29 . 1.350(14) ?
C28 H28 . 0.93 ?
C29 C30 . 1.371(18) ?
C29 H29 . 0.93 ?
C30 C31 . 1.385(17) ?
C30 H30 . 0.93 ?
C31 C32 . 1.403(14) ?
C31 H31 . 0.93 ?
C32 O22 . 1.404(12) ?
O22 C33 . 1.386(12) ?
C33 C38 . 1.356(15) ?
C33 C34 . 1.360(14) ?
C34 C35 . 1.390(17) ?
C34 H34 . 0.93 ?
C35 C36 . 1.36(2) ?
C35 H35 . 0.93 ?
C36 C37 . 1.33(2) ?
C36 H36 . 0.93 ?
C37 C38 . 1.41(2) ?
C37 H37 . 0.93 ?
C38 H38 . 0.93 ?
O23 C39 . 1.259(9) ?
O24 C39 . 1.267(9) ?
C39 C40 . 1.484(11) ?
C40 C41 . 1.383(12) ?
C40 C45 . 1.397(13) ?
C41 C42 . 1.381(13) ?
C41 H41 . 0.93 ?
C42 C43 . 1.364(16) ?
C42 H42 . 0.93 ?
C43 C44 . 1.396(16) ?
C43 H43 . 0.93 ?
C44 C45 . 1.382(13) ?
C44 H44 . 0.93 ?
C45 O25 . 1.383(11) ?
O25 C46 . 1.330(12) ?
C46 C47 . 1.383(14) ?
C46 C51 . 1.403(14) ?
C47 C48 . 1.415(14) ?
C47 H47 . 0.93 ?
C48 C49 . 1.406(15) ?
C48 H48 . 0.93 ?
C49 C50 . 1.368(15) ?
C49 H49 . 0.93 ?
C50 C51 . 1.358(14) ?
C50 H50 . 0.93 ?
C51 H51 . 0.93 ?
O26 C52 . 1.265(10) ?
O27 C52 . 1.249(10) ?
C52 C53 . 1.496(12) ?
C53 C54 . 1.356(13) ?
C53 C58 . 1.393(13) ?
C54 O28 . 1.408(16) ?
C54 C55 . 1.415(15) ?
C55 C56 . 1.360(15) ?
C55 H55 . 0.93 ?
C56 C57 . 1.344(14) ?
C56 H56 . 0.93 ?
C57 C58 . 1.387(14) ?
C57 H57 . 0.93 ?
C58 O28A . 1.413(18) ?
O28 C59 . 1.463(17) ?
C59 C60 . 1.334(15) ?
C59 C64 . 1.336(14) ?
C60 C61 . 1.371(15) ?
C60 H60 . 0.93 ?
C61 C62 . 1.317(15) ?
C61 H61 . 0.93 ?
C64 C63 . 1.366(14) ?
C64 H64 . 0.93 ?
C63 C62 . 1.314(14) ?
C63 H63 . 0.93 ?
C62 H62 . 0.93 ?
O28A C59A . 1.494(18) ?
C63A C64A . 1.237(14) ?
C63A C62A . 1.285(15) ?
C63A H63A . 0.93 ?
C60A C61A . 1.250(14) ?
C60A C59A . 1.333(14) ?
C60A H60A . 0.93 ?
C59A C64A . 1.318(15) ?
C61A C62A . 1.281(16) ?
C61A H61A . 0.93 ?
C64A H64A . 0.93 ?
C62A H62A . 0.93 ?
C65 N3 . 1.21(5) ?
C65 C66 . 1.40(5) ?
C66 H66A . 0.96 ?
C66 H66B . 0.96 ?
C66 H66C . 0.96 ?
O30 C67 . 1.247(9) ?
O31 C67 . 1.283(9) ?
C67 C68 . 1.473(11) ?
C68 C73 . 1.389(11) ?
C68 C69 . 1.391(11) ?
C69 C70 . 1.380(12) ?
C69 H69 . 0.93 ?
C70 C71 . 1.377(13) ?
C70 H70 . 0.93 ?
C71 C72 . 1.381(13) ?
C71 H71 . 0.93 ?
C72 C73 . 1.383(12) ?
C72 H72 . 0.93 ?
C73 O32 . 1.396(10) ?
O32 C74 . 1.388(10) ?
C74 C75 . 1.355(12) ?
C74 C79 . 1.380(12) ?
C75 C76 . 1.388(13) ?
C75 H75 . 0.93 ?
C76 C77 . 1.382(14) ?
C76 H76 . 0.93 ?
C77 C78 . 1.374(15) ?
C77 H77 . 0.93 ?
C78 C79 . 1.367(13) ?
C78 H78 . 0.93 ?
C79 H79 . 0.93 ?
O33 C80 . 1.260(9) ?
O34 C80 . 1.266(10) ?
C80 C81 . 1.501(11) ?
C81 C86 . 1.370(11) ?
C81 C82 . 1.398(12) ?
C82 C83 . 1.379(12) ?
C82 H82 . 0.93 ?
C83 C84 . 1.380(12) ?
C83 H83 . 0.93 ?
C84 C85 . 1.374(12) ?
C84 H84 . 0.93 ?
C85 C86 . 1.410(12) ?
C85 H85 . 0.93 ?
C86 O35 . 1.374(10) ?
O35 C87 . 1.388(10) ?
C87 C88 . 1.378(12) ?
C87 C92 . 1.385(12) ?
C88 C89 . 1.378(13) ?
C88 H88 . 0.93 ?
C89 C90 . 1.400(14) ?
C89 H89 . 0.93 ?
C90 C91 . 1.386(14) ?
C90 H90 . 0.93 ?
C91 C92 . 1.374(13) ?
C91 H91 . 0.93 ?
C92 H92 . 0.93 ?
O36 C93 . 1.258(10) ?
O37 C93 . 1.254(10) ?
C93 C94 . 1.513(12) ?
C94 C95 . 1.386(12) ?
C94 C99 . 1.399(13) ?
C95 C96 . 1.381(12) ?
C95 H95 . 0.93 ?
C96 C97 . 1.395(15) ?
C96 H96 . 0.93 ?
C97 C98 . 1.370(16) ?
C97 H97 . 0.93 ?
C98 C99 . 1.390(15) ?
C98 H98 . 0.93 ?
C99 O38 . 1.402(12) ?
O38 C100 . 1.395(13) ?
C100 C105 . 1.331(18) ?
C100 C101 . 1.334(14) ?
C101 C102 . 1.408(17) ?
C101 H101 . 0.93 ?
C102 C103 . 1.38(2) ?
C102 H102 . 0.93 ?
C103 C104 . 1.34(3) ?
C103 H103 . 0.93 ?
C104 C105 . 1.34(3) ?
C104 H104 . 0.93 ?
C105 H105 . 0.93 ?
O39 C106 . 1.241(9) ?
O40 C106 . 1.272(9) ?
C106 C107 . 1.502(11) ?
C107 C112 . 1.379(11) ?
C107 C108 . 1.384(11) ?
C108 C109 . 1.371(12) ?
C108 H108 . 0.93 ?
C109 C110 . 1.377(13) ?
C109 H109 . 0.93 ?
C110 C111 . 1.388(12) ?
C110 H110 . 0.93 ?
C111 C112 . 1.374(12) ?
C111 H111 . 0.93 ?
C112 O41 . 1.396(10) ?
O41 C113 . 1.387(11) ?
C113 C118 . 1.369(12) ?
C113 C114 . 1.376(14) ?
C114 C115 . 1.341(18) ?
C114 H114 . 0.93 ?
C115 C116 . 1.37(2) ?
C115 H115 . 0.93 ?
C116 C117 . 1.34(2) ?
C116 H116 . 0.93 ?
C117 C118 . 1.410(15) ?
C117 H117 . 0.93 ?
C118 H118 . 0.93 ?
O42 C119 . 1.272(9) ?
O43 C119 . 1.252(10) ?
C119 C120 . 1.494(11) ?
C120 C121 . 1.390(11) ?
C120 C125 . 1.406(11) ?
C121 C122 . 1.373(11) ?
C121 H121 . 0.93 ?
C122 C123 . 1.376(12) ?
C122 H122 . 0.93 ?
C123 C124 . 1.380(12) ?
C123 H123 . 0.93 ?
C124 C125 . 1.373(12) ?
C124 H124 . 0.93 ?
C125 O45 . 1.388(10) ?
O45 C126 . 1.383(10) ?
C126 C131 . 1.369(11) ?
C126 C127 . 1.381(12) ?
C127 C128 . 1.389(12) ?
C127 H127 . 0.93 ?
C128 C129 . 1.372(12) ?
C128 H128 . 0.93 ?
C129 C130 . 1.382(12) ?
C129 H129 . 0.93 ?
C130 C131 . 1.394(11) ?
C130 H130 . 0.93 ?
C131 H131 . 0.93 ?
O46 C132 . 1.252(10) ?
O47 C132 . 1.284(10) ?
C132 C133 . 1.499(12) ?
C133 C134 . 1.384(12) ?
C133 C138 . 1.403(12) ?
C134 C135 . 1.371(14) ?
C134 H134 . 0.93 ?
C135 C136 . 1.377(15) ?
C135 H135 . 0.93 ?
C136 C137 . 1.365(13) ?
C136 H136 . 0.93 ?
C137 C138 . 1.376(12) ?
C137 H137 . 0.93 ?
C138 O48 . 1.369(10) ?
O48 C139 . 1.394(11) ?
C139 C140 . 1.381(14) ?
C139 C144 . 1.383(14) ?
C140 C141 . 1.376(14) ?
C140 H140 . 0.93 ?
C141 C142 . 1.369(15) ?
C141 H141 . 0.93 ?
C142 C143 . 1.392(15) ?
C142 H142 . 0.93 ?
C143 C144 . 1.382(14) ?
C143 H143 . 0.93 ?
C144 H144 . 0.93 ?
O49 C145 . 1.268(10) ?
O50 C145 . 1.262(10) ?
C145 C146 . 1.493(11) ?
C146 C147 . 1.355(12) ?
C146 C151 . 1.402(12) ?
C147 C148 . 1.380(13) ?
C147 H147 . 0.93 ?
C148 C149 . 1.371(13) ?
C148 H148 . 0.93 ?
C149 C150 . 1.356(13) ?
C149 H149 . 0.93 ?
C150 C151 . 1.394(13) ?
C150 H150 . 0.93 ?
C151 O51 . 1.383(11) ?
O51 C152 . 1.391(10) ?
C152 C153 . 1.364(12) ?
C152 C157 . 1.392(13) ?
C153 C154 . 1.369(13) ?
C153 H153 . 0.93 ?
C154 C155 . 1.370(14) ?
C154 H154 . 0.93 ?
C155 C156 . 1.363(14) ?
C155 H155 . 0.93 ?
C156 C157 . 1.390(14) ?
C156 H156 . 0.93 ?
C157 H157 . 0.93 ?
O52 C158 . 1.275(10) ?
O53 C158 . 1.252(10) ?
C158 C159 . 1.506(12) ?
C159 C160 . 1.380(11) ?
C159 C164 . 1.393(12) ?
C160 C161 . 1.391(12) ?
C160 H160 . 0.93 ?
C161 C162 . 1.381(12) ?
C161 H161 . 0.93 ?
C162 C163 . 1.369(13) ?
C162 H162 . 0.93 ?
C163 C164 . 1.382(13) ?
C163 H163 . 0.93 ?
C164 O54 . 1.367(11) ?
O54 C165 . 1.411(12) ?
C165 C166 . 1.342(15) ?
C165 C170 . 1.377(16) ?
C166 C167 . 1.374(14) ?
C166 H166 . 0.93 ?
C167 C168 . 1.344(14) ?
C167 H167 . 0.93 ?
C168 C169 . 1.346(16) ?
C168 H168 . 0.93 ?
C169 C170 . 1.396(17) ?
C169 H169 . 0.93 ?
C170 H170 . 0.93 ?
N4 C172 . 1.465(13) ?
N4 C171 . 1.507(12) ?
N4 H4C . 0.9 ?
N4 H4D . 0.9 ?
C171 C173 . 1.532(15) ?
C171 H17A . 0.97 ?
C171 H17B . 0.97 ?
C172 C174 . 1.514(15) ?
C172 H17C . 0.97 ?
C172 H17D . 0.97 ?
C173 H17E . 0.96 ?
C173 H17F . 0.96 ?
C173 H17G . 0.96 ?
C174 H17H . 0.96 ?
C174 H17I . 0.96 ?
C174 H17J . 0.96 ?
N5 C175 . 1.139(11) ?
C175 C176 . 1.453(13) ?
C176 H17K . 0.96 ?
C176 H17L . 0.96 ?
C176 H17M . 0.96 ?
C177 N6 . 1.14(2) ?
C177 C178 . 1.47(2) ?
C178 H78K . 0.96 ?
C178 H78L . 0.96 ?
C178 H78M . 0.96 ?
N7 C180 . 1.33(3) ?
C179 C180 . 1.41(2) ?
C179 H17N . 0.96 ?
C179 H17O . 0.96 ?
C179 H17P . 0.96 ?
N8 C181 . 1.35(2) ?
C181 C182 . 1.28(2) ?
C182 H18G . 0.96 ?
C182 H18H . 0.96 ?
C182 H18I . 0.96 ?
N9 C184 . 1.38(2) ?
C184 C183 . 1.14(2) ?
C183 H18J . 0.96 ?
C183 H18K . 0.96 ?
C183 H18L . 0.96 ?
N9A C186 . 1.08(4) ?
C185 C186 . 1.18(4) ?
C185 H18A . 0.96 ?
C185 H18B . 0.96 ?
C185 H18C . 0.96 ?
N10 C188 . 1.142(18) ?
C188 C187 . 1.472(17) ?
C187 H18D . 0.96 ?
C187 H18E . 0.96 ?
C187 H18F . 0.96 ?

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 O9 81.8(2) . . ?
O1 Fe1 O20 100.2(2) . . ?
O9 Fe1 O20 96.4(2) . . ?
O1 Fe1 O17 93.3(2) . . ?
O9 Fe1 O17 169.7(2) . . ?
O20 Fe1 O17 93.3(2) . . ?
O1 Fe1 O7 172.3(2) . . ?
O9 Fe1 O7 96.6(2) . . ?
O20 Fe1 O7 87.4(2) . . ?
O17 Fe1 O7 87.1(2) . . ?
O1 Fe1 N1 96.5(2) . . ?
O9 Fe1 N1 79.9(2) . . ?
O20 Fe1 N1 162.2(2) . . ?
O17 Fe1 N1 91.8(2) . . ?
O7 Fe1 N1 75.8(2) . . ?
O1 Fe1 Fe2 39.66(15) . . ?
O9 Fe1 Fe2 42.35(15) . . ?
O20 Fe1 Fe2 104.02(17) . . ?
O17 Fe1 Fe2 131.55(17) . . ?
O7 Fe1 Fe2 137.66(17) . . ?
N1 Fe1 Fe2 85.05(17) . . ?
O1 Fe2 O9 81.1(2) . . ?
O1 Fe2 O10 91.9(2) . . ?
O9 Fe2 O10 91.6(2) . . ?
O1 Fe2 O26 171.6(2) . . ?
O9 Fe2 O26 90.5(2) . . ?
O10 Fe2 O26 88.1(2) . . ?
O1 Fe2 O24 94.4(2) . . ?
O9 Fe2 O24 99.4(2) . . ?
O10 Fe2 O24 168.0(2) . . ?
O26 Fe2 O24 87.1(2) . . ?
O1 Fe2 O3 95.3(2) . . ?
O9 Fe2 O3 168.9(2) . . ?
O10 Fe2 O3 78.0(2) . . ?
O26 Fe2 O3 92.9(2) . . ?
O24 Fe2 O3 91.3(2) . . ?
O1 Fe2 Fe1 38.97(15) . . ?
O9 Fe2 Fe1 42.33(15) . . ?
O10 Fe2 Fe1 89.48(15) . . ?
O26 Fe2 Fe1 132.67(17) . . ?
O24 Fe2 Fe1 101.83(16) . . ?
O3 Fe2 Fe1 132.53(15) . . ?
O1 Fe3 O2 96.7(2) . . ?
O1 Fe3 O23 94.5(2) . . ?
O2 Fe3 O23 95.7(2) . . ?
O1 Fe3 O30 167.4(2) . . ?
O2 Fe3 O30 96.0(2) . . ?
O23 Fe3 O30 84.3(2) . . ?
O1 Fe3 O18 93.1(2) . . ?
O2 Fe3 O18 94.9(2) . . ?
O23 Fe3 O18 166.1(2) . . ?
O30 Fe3 O18 85.6(2) . . ?
O1 Fe3 O21 89.6(2) . . ?
O2 Fe3 O21 173.8(2) . . ?
O23 Fe3 O21 83.9(2) . . ?
O30 Fe3 O21 77.8(2) . . ?
O18 Fe3 O21 84.5(2) . . ?
O2 Fe4 O31 103.3(2) . . ?
O2 Fe4 O12 92.2(2) . . ?
O31 Fe4 O12 95.1(2) . . ?
O2 Fe4 O34 91.3(2) . . ?
O31 Fe4 O34 93.1(2) . . ?
O12 Fe4 O34 170.1(2) . . ?
O2 Fe4 O37 169.2(2) . . ?
O31 Fe4 O37 87.4(2) . . ?
O12 Fe4 O37 88.2(2) . . ?
O34 Fe4 O37 86.6(2) . . ?
O2 Fe4 O6 80.0(2) . . ?
O31 Fe4 O6 173.0(2) . . ?
O12 Fe4 O6 78.5(2) . . ?
O34 Fe4 O6 93.1(2) . . ?
O37 Fe4 O6 89.5(2) . . ?
O4 Fe5 O2 109.3(2) . . ?
O4 Fe5 O33 160.4(2) . . ?
O2 Fe5 O33 88.4(2) . . ?
O4 Fe5 O6 99.5(2) . . ?
O2 Fe5 O6 81.7(2) . . ?
O33 Fe5 O6 91.0(2) . . ?
O4 Fe5 O39 86.8(2) . . ?
O2 Fe5 O39 162.8(2) . . ?
O33 Fe5 O39 76.6(2) . . ?
O6 Fe5 O39 90.0(2) . . ?
O4 Fe5 O3 82.3(2) . . ?
O2 Fe5 O3 97.2(2) . . ?
O33 Fe5 O3 87.5(2) . . ?
O6 Fe5 O3 178.2(2) . . ?
O39 Fe5 O3 90.7(2) . . ?
O5 Fe6 O13 82.1(2) . . ?
O5 Fe6 O12 95.0(2) . . ?
O13 Fe6 O12 93.3(2) . . ?
O5 Fe6 O43 92.8(2) . . ?
O13 Fe6 O43 100.7(2) . . ?
O12 Fe6 O43 164.8(2) . . ?
O5 Fe6 O36 169.7(2) . . ?
O13 Fe6 O36 87.9(2) . . ?
O12 Fe6 O36 88.1(2) . . ?
O43 Fe6 O36 86.6(2) . . ?
O5 Fe6 O6 96.5(2) . . ?
O13 Fe6 O6 171.8(2) . . ?
O12 Fe6 O6 78.8(2) . . ?
O43 Fe6 O6 87.4(2) . . ?
O36 Fe6 O6 93.7(2) . . ?
O5 Fe6 Fe7 39.49(15) . . ?
O13 Fe6 Fe7 42.87(15) . . ?
O12 Fe6 Fe7 92.05(15) . . ?
O43 Fe6 Fe7 102.21(16) . . ?
O36 Fe6 Fe7 130.74(16) . . ?
O6 Fe6 Fe7 134.60(14) . . ?
O5 Fe7 O15 173.8(2) . . ?
O5 Fe7 O47 97.1(2) . . ?
O15 Fe7 O47 87.6(2) . . ?
O5 Fe7 O13 81.2(2) . . ?
O15 Fe7 O13 94.4(2) . . ?
O47 Fe7 O13 95.3(2) . . ?
O5 Fe7 O52 93.3(2) . . ?
O15 Fe7 O52 90.1(2) . . ?
O47 Fe7 O52 97.9(2) . . ?
O13 Fe7 O52 166.2(2) . . ?
O5 Fe7 N2 96.9(2) . . ?
O15 Fe7 N2 77.9(2) . . ?
O47 Fe7 N2 163.7(2) . . ?
O13 Fe7 N2 78.7(2) . . ?
O52 Fe7 N2 89.6(2) . . ?
O5 Fe7 Fe6 39.55(15) . . ?
O15 Fe7 Fe6 135.51(16) . . ?
O47 Fe7 Fe6 101.56(17) . . ?
O13 Fe7 Fe6 41.85(15) . . ?
O52 Fe7 Fe6 130.45(17) . . ?
N2 Fe7 Fe6 84.11(16) . . ?
O4 Fe8 O49 100.6(2) . . ?
O4 Fe8 O10 97.6(2) . . ?
O49 Fe8 O10 94.2(2) . . ?
O4 Fe8 O40 90.4(2) . . ?
O49 Fe8 O40 92.7(2) . . ?
O10 Fe8 O40 168.3(2) . . ?
O4 Fe8 O27 169.0(2) . . ?
O49 Fe8 O27 89.1(2) . . ?
O10 Fe8 O27 86.8(2) . . ?
O40 Fe8 O27 83.8(2) . . ?
O4 Fe8 O3 81.9(2) . . ?
O49 Fe8 O3 172.6(2) . . ?
O10 Fe8 O3 78.6(2) . . ?
O40 Fe8 O3 94.3(2) . . ?
O27 Fe8 O3 89.2(2) . . ?
O5 Fe9 O4 95.1(2) . . ?
O5 Fe9 O53 92.4(2) . . ?
O4 Fe9 O53 92.5(2) . . ?
O5 Fe9 O42 93.7(2) . . ?
O4 Fe9 O42 97.0(2) . . ?
O53 Fe9 O42 168.1(2) . . ?
O5 Fe9 O50 169.1(2) . . ?
O4 Fe9 O50 95.8(2) . . ?
O53 Fe9 O50 86.2(2) . . ?
O42 Fe9 O50 85.9(2) . . ?
O5 Fe9 O46 91.7(2) . . ?
O4 Fe9 O46 173.2(2) . . ?
O53 Fe9 O46 88.0(2) . . ?
O42 Fe9 O46 81.7(2) . . ?
O50 Fe9 O46 77.5(2) . . ?
Fe3 O1 Fe1 124.7(3) . . ?
Fe3 O1 Fe2 124.4(3) . . ?
Fe1 O1 Fe2 101.4(2) . . ?
Fe3 O2 Fe5 131.4(3) . . ?
Fe3 O2 Fe4 119.1(3) . . ?
Fe5 O2 Fe4 101.3(2) . . ?
Fe2 O3 Fe5 132.2(2) . . ?
Fe2 O3 Fe8 95.3(2) . . ?
Fe5 O3 Fe8 90.1(2) . . ?
Fe2 O3 H3 111 . . ?
Fe5 O3 H3 111 . . ?
Fe8 O3 H3 111 . . ?
Fe9 O4 Fe5 132.1(3) . . ?
Fe9 O4 Fe8 121.1(2) . . ?
Fe5 O4 Fe8 100.9(2) . . ?
Fe9 O5 Fe7 123.0(3) . . ?
Fe9 O5 Fe6 128.0(3) . . ?
Fe7 O5 Fe6 101.0(2) . . ?
Fe5 O6 Fe6 129.3(2) . . ?
Fe5 O6 Fe4 91.25(19) . . ?
Fe6 O6 Fe4 94.1(2) . . ?
Fe5 O6 H6 112.1 . . ?
Fe6 O6 H6 112.1 . . ?
Fe4 O6 H6 112.1 . . ?
O8 C1 O7 124.8(8) . . ?
O8 C1 C2 121.3(8) . . ?
O7 C1 C2 114.0(8) . . ?
N1 C2 C1 112.0(7) . . ?
N1 C2 H2A 109.2 . . ?
C1 C2 H2A 109.2 . . ?
N1 C2 H2B 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
N1 C3 C5 107.2(6) . . ?
N1 C3 C4 108.6(6) . . ?
C5 C3 C4 110.8(7) . . ?
N1 C3 C6 114.7(7) . . ?
C5 C3 C6 105.9(6) . . ?
C4 C3 C6 109.5(7) . . ?
O9 C4 C3 110.6(7) . . ?
O9 C4 H4A 109.5 . . ?
C3 C4 H4A 109.5 . . ?
O9 C4 H4B 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
O10 C5 C3 112.2(6) . . ?
O10 C5 H5A 109.2 . . ?
C3 C5 H5A 109.2 . . ?
O10 C5 H5B 109.2 . . ?
C3 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
O11 C6 C3 112.8(7) . . ?
O11 C6 H6A 109 . . ?
C3 C6 H6A 109 . . ?
O11 C6 H6B 109 . . ?
C3 C6 H6B 109 . . ?
H6A C6 H6B 107.8 . . ?
C2 N1 C3 117.9(6) . . ?
C2 N1 Fe1 103.9(5) . . ?
C3 N1 Fe1 109.2(5) . . ?
C2 N1 H1 108.5 . . ?
C3 N1 H1 108.5 . . ?
Fe1 N1 H1 108.5 . . ?
C1 O7 Fe1 117.6(5) . . ?
C4 O9 Fe1 111.3(5) . . ?
C4 O9 Fe2 120.2(5) . . ?
Fe1 O9 Fe2 95.3(2) . . ?
C5 O10 Fe8 119.5(4) . . ?
C5 O10 Fe2 125.1(5) . . ?
Fe8 O10 Fe2 102.7(2) . . ?
C6 O11 H11 109.5 . . ?
O12 C7 C8 113.6(6) . . ?
O12 C7 H7A 108.8 . . ?
C8 C7 H7A 108.8 . . ?
O12 C7 H7B 108.8 . . ?
C8 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
N2 C8 C10 114.9(7) . . ?
N2 C8 C7 108.2(6) . . ?
C10 C8 C7 105.5(6) . . ?
N2 C8 C9 107.5(6) . . ?
C10 C8 C9 110.5(7) . . ?
C7 C8 C9 110.3(7) . . ?
O13 C9 C8 111.7(6) . . ?
O13 C9 H9A 109.3 . . ?
C8 C9 H9A 109.3 . . ?
O13 C9 H9B 109.3 . . ?
C8 C9 H9B 109.3 . . ?
H9A C9 H9B 108 . . ?
O14 C10 C8 112.6(6) . . ?
O14 C10 H10A 109.1 . . ?
C8 C10 H10A 109.1 . . ?
O14 C10 H10B 109.1 . . ?
C8 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
N2 C11 C12 111.0(7) . . ?
N2 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
N2 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108 . . ?
O16 C12 O15 125.9(8) . . ?
O16 C12 C11 118.8(9) . . ?
O15 C12 C11 115.3(8) . . ?
C11 N2 C8 116.5(6) . . ?
C11 N2 Fe7 101.5(4) . . ?
C8 N2 Fe7 110.6(5) . . ?
C11 N2 H2 109.3 . . ?
C8 N2 H2 109.3 . . ?
Fe7 N2 H2 109.3 . . ?
C7 O12 Fe4 120.2(4) . . ?
C7 O12 Fe6 125.4(4) . . ?
Fe4 O12 Fe6 102.5(2) . . ?
C9 O13 Fe6 118.9(4) . . ?
C9 O13 Fe7 111.9(5) . . ?
Fe6 O13 Fe7 95.3(2) . . ?
C10 O14 H14 109.5 . . ?
C12 O15 Fe7 118.4(5) . . ?
C13 O17 Fe1 133.5(5) . . ?
C13 O18 Fe3 131.4(5) . . ?
O18 C13 O17 126.1(8) . . ?
O18 C13 C14 118.1(8) . . ?
O17 C13 C14 115.6(8) . . ?
C15 C14 C19 116.8(8) . . ?
C15 C14 C13 120.2(8) . . ?
C19 C14 C13 123.0(8) . . ?
C14 C15 C16 123.3(9) . . ?
C14 C15 H15 118.4 . . ?
C16 C15 H15 118.4 . . ?
C15 C16 C17 118.4(9) . . ?
C15 C16 H16 120.8 . . ?
C17 C16 H16 120.8 . . ?
C18 C17 C16 120.1(9) . . ?
C18 C17 H17 120 . . ?
C16 C17 H17 120 . . ?
C17 C18 C19 120.9(9) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C18 C19 O19 121.2(8) . . ?
C18 C19 C14 120.6(9) . . ?
O19 C19 C14 118.2(8) . . ?
C20 O19 C19 117.5(7) . . ?
C21 C20 O19 121.5(9) . . ?
C21 C20 C25 119.9(10) . . ?
O19 C20 C25 118.4(9) . . ?
C20 C21 C22 118.8(11) . . ?
C20 C21 H21 120.6 . . ?
C22 C21 H21 120.6 . . ?
C23 C22 C21 120.6(11) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C23 C22 119.0(11) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
C25 C24 C23 120.9(11) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C20 120.7(11) . . ?
C24 C25 H25 119.6 . . ?
C20 C25 H25 119.6 . . ?
C26 O20 Fe1 122.6(5) . . ?
C26 O21 Fe3 138.5(5) . . ?
O21 C26 O20 127.5(8) . . ?
O21 C26 C27 114.8(8) . . ?
O20 C26 C27 117.6(8) . . ?
C32 C27 C28 117.0(9) . . ?
C32 C27 C26 123.9(9) . . ?
C28 C27 C26 119.2(9) . . ?
C29 C28 C27 122.1(11) . . ?
C29 C28 H28 118.9 . . ?
C27 C28 H28 118.9 . . ?
C28 C29 C30 119.8(12) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C29 C30 C31 120.6(11) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C30 C31 C32 117.6(12) . . ?
C30 C31 H31 121.2 . . ?
C32 C31 H31 121.2 . . ?
C27 C32 C31 122.9(11) . . ?
C27 C32 O22 117.6(9) . . ?
C31 C32 O22 119.4(11) . . ?
C33 O22 C32 116.8(8) . . ?
C38 C33 C34 121.1(11) . . ?
C38 C33 O22 117.6(10) . . ?
C34 C33 O22 121.2(10) . . ?
C33 C34 C35 119.8(12) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C36 C35 C34 118.9(14) . . ?
C36 C35 H35 120.5 . . ?
C34 C35 H35 120.5 . . ?
C37 C36 C35 121.2(14) . . ?
C37 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C36 C37 C38 120.6(15) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C33 C38 C37 118.2(14) . . ?
C33 C38 H38 120.9 . . ?
C37 C38 H38 120.9 . . ?
C39 O23 Fe3 129.6(5) . . ?
C39 O24 Fe2 124.3(5) . . ?
O23 C39 O24 125.0(7) . . ?
O23 C39 C40 114.2(7) . . ?
O24 C39 C40 120.8(8) . . ?
C41 C40 C45 117.2(8) . . ?
C41 C40 C39 117.3(8) . . ?
C45 C40 C39 125.5(8) . . ?
C42 C41 C40 122.5(10) . . ?
C42 C41 H41 118.8 . . ?
C40 C41 H41 118.8 . . ?
C43 C42 C41 118.8(11) . . ?
C43 C42 H42 120.6 . . ?
C41 C42 H42 120.6 . . ?
C42 C43 C44 121.3(10) . . ?
C42 C43 H43 119.3 . . ?
C44 C43 H43 119.3 . . ?
C45 C44 C43 118.5(10) . . ?
C45 C44 H44 120.8 . . ?
C43 C44 H44 120.8 . . ?
C44 C45 O25 116.0(9) . . ?
C44 C45 C40 121.6(10) . . ?
O25 C45 C40 122.3(8) . . ?
C46 O25 C45 119.0(7) . . ?
O25 C46 C47 115.0(10) . . ?
O25 C46 C51 126.5(9) . . ?
C47 C46 C51 118.5(11) . . ?
C46 C47 C48 118.7(11) . . ?
C46 C47 H47 120.7 . . ?
C48 C47 H47 120.7 . . ?
C49 C48 C47 122.3(11) . . ?
C49 C48 H48 118.8 . . ?
C47 C48 H48 118.8 . . ?
C50 C49 C48 116.3(11) . . ?
C50 C49 H49 121.9 . . ?
C48 C49 H49 121.9 . . ?
C51 C50 C49 122.8(11) . . ?
C51 C50 H50 118.6 . . ?
C49 C50 H50 118.6 . . ?
C50 C51 C46 121.2(10) . . ?
C50 C51 H51 119.4 . . ?
C46 C51 H51 119.4 . . ?
C52 O26 Fe2 127.5(5) . . ?
C52 O27 Fe8 130.3(5) . . ?
O27 C52 O26 125.3(7) . . ?
O27 C52 C53 117.5(9) . . ?
O26 C52 C53 117.1(8) . . ?
C54 C53 C58 117.3(9) . . ?
C54 C53 C52 122.6(9) . . ?
C58 C53 C52 120.1(9) . . ?
C53 C54 O28 122.8(10) . . ?
C53 C54 C55 121.6(10) . . ?
O28 C54 C55 113.7(11) . . ?
C56 C55 C54 119.0(10) . . ?
C56 C55 H55 120.5 . . ?
C54 C55 H55 120.5 . . ?
C57 C56 C55 120.7(10) . . ?
C57 C56 H56 119.7 . . ?
C55 C56 H56 119.7 . . ?
C56 C57 C58 120.2(10) . . ?
C56 C57 H57 119.9 . . ?
C58 C57 H57 119.9 . . ?
C57 C58 C53 121.2(10) . . ?
C57 C58 O28A 109.8(11) . . ?
C53 C58 O28A 127.1(11) . . ?
C54 O28 C59 127.3(13) . . ?
C60 C59 C64 124.2(12) . . ?
C60 C59 O28 114.3(13) . . ?
C64 C59 O28 120.7(14) . . ?
C59 C60 C61 117.7(13) . . ?
C59 C60 H60 121.1 . . ?
C61 C60 H60 121.1 . . ?
C62 C61 C60 118.6(11) . . ?
C62 C61 H61 120.7 . . ?
C60 C61 H61 120.7 . . ?
C59 C64 C63 115.1(11) . . ?
C59 C64 H64 122.5 . . ?
C63 C64 H64 122.5 . . ?
C62 C63 C64 121.2(10) . . ?
C62 C63 H63 119.4 . . ?
C64 C63 H63 119.4 . . ?
C63 C62 C61 122.2(11) . . ?
C63 C62 H62 118.9 . . ?
C61 C62 H62 118.9 . . ?
C58 O28A C59A 123.8(14) . . ?
C64A C63A C62A 120.4(11) . . ?
C64A C63A H63A 119.8 . . ?
C62A C63A H63A 119.8 . . ?
C61A C60A C59A 115.0(12) . . ?
C61A C60A H60A 122.5 . . ?
C59A C60A H60A 122.5 . . ?
C64A C59A C60A 122.9(13) . . ?
C64A C59A O28A 115.1(15) . . ?
C60A C59A O28A 122.0(15) . . ?
C60A C61A C62A 122.5(11) . . ?
C60A C61A H61A 118.8 . . ?
C62A C61A H61A 118.8 . . ?
C63A C64A C59A 117.8(13) . . ?
C63A C64A H64A 121.1 . . ?
C59A C64A H64A 121.1 . . ?
C61A C62A C63A 121.3(12) . . ?
C61A C62A H62A 119.4 . . ?
C63A C62A H62A 119.4 . . ?
N3 C65 C66 167(5) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C67 O30 Fe3 129.6(5) . . ?
C67 O31 Fe4 121.0(5) . . ?
O30 C67 O31 123.3(7) . . ?
O30 C67 C68 117.1(8) . . ?
O31 C67 C68 119.6(8) . . ?
C73 C68 C69 117.8(7) . . ?
C73 C68 C67 124.9(8) . . ?
C69 C68 C67 117.2(8) . . ?
C70 C69 C68 122.3(8) . . ?
C70 C69 H69 118.9 . . ?
C68 C69 H69 118.9 . . ?
C71 C70 C69 119.0(9) . . ?
C71 C70 H70 120.5 . . ?
C69 C70 H70 120.5 . . ?
C70 C71 C72 119.8(8) . . ?
C70 C71 H71 120.1 . . ?
C72 C71 H71 120.1 . . ?
C71 C72 C73 120.9(9) . . ?
C71 C72 H72 119.5 . . ?
C73 C72 H72 119.5 . . ?
C72 C73 C68 120.2(8) . . ?
C72 C73 O32 117.8(8) . . ?
C68 C73 O32 121.8(7) . . ?
C74 O32 C73 116.2(6) . . ?
C75 C74 C79 120.3(8) . . ?
C75 C74 O32 123.5(9) . . ?
C79 C74 O32 116.1(8) . . ?
C74 C75 C76 119.8(10) . . ?
C74 C75 H75 120.1 . . ?
C76 C75 H75 120.1 . . ?
C77 C76 C75 120.0(10) . . ?
C77 C76 H76 120 . . ?
C75 C76 H76 120 . . ?
C78 C77 C76 119.5(10) . . ?
C78 C77 H77 120.2 . . ?
C76 C77 H77 120.2 . . ?
C79 C78 C77 120.1(10) . . ?
C79 C78 H78 119.9 . . ?
C77 C78 H78 119.9 . . ?
C78 C79 C74 120.2(10) . . ?
C78 C79 H79 119.9 . . ?
C74 C79 H79 119.9 . . ?
C80 O33 Fe5 129.8(5) . . ?
C80 O34 Fe4 125.7(5) . . ?
O33 C80 O34 125.4(7) . . ?
O33 C80 C81 115.3(8) . . ?
O34 C80 C81 119.2(7) . . ?
C86 C81 C82 118.7(8) . . ?
C86 C81 C80 124.4(8) . . ?
C82 C81 C80 116.9(7) . . ?
C83 C82 C81 121.4(8) . . ?
C83 C82 H82 119.3 . . ?
C81 C82 H82 119.3 . . ?
C82 C83 C84 120.2(9) . . ?
C82 C83 H83 119.9 . . ?
C84 C83 H83 119.9 . . ?
C85 C84 C83 118.9(8) . . ?
C85 C84 H84 120.6 . . ?
C83 C84 H84 120.6 . . ?
C84 C85 C86 121.3(8) . . ?
C84 C85 H85 119.3 . . ?
C86 C85 H85 119.3 . . ?
C81 C86 O35 122.9(7) . . ?
C81 C86 C85 119.5(8) . . ?
O35 C86 C85 117.5(8) . . ?
C86 O35 C87 115.9(6) . . ?
C88 C87 C92 120.6(8) . . ?
C88 C87 O35 123.2(8) . . ?
C92 C87 O35 116.2(8) . . ?
C87 C88 C89 120.3(9) . . ?
C87 C88 H88 119.9 . . ?
C89 C88 H88 119.9 . . ?
C88 C89 C90 119.4(10) . . ?
C88 C89 H89 120.3 . . ?
C90 C89 H89 120.3 . . ?
C91 C90 C89 119.6(10) . . ?
C91 C90 H90 120.2 . . ?
C89 C90 H90 120.2 . . ?
C92 C91 C90 120.6(10) . . ?
C92 C91 H91 119.7 . . ?
C90 C91 H91 119.7 . . ?
C91 C92 C87 119.4(9) . . ?
C91 C92 H92 120.3 . . ?
C87 C92 H92 120.3 . . ?
C93 O36 Fe6 126.0(5) . . ?
C93 O37 Fe4 130.6(5) . . ?
O37 C93 O36 126.2(8) . . ?
O37 C93 C94 114.4(8) . . ?
O36 C93 C94 119.4(8) . . ?
C95 C94 C99 118.2(8) . . ?
C95 C94 C93 117.8(8) . . ?
C99 C94 C93 124.0(9) . . ?
C96 C95 C94 121.2(9) . . ?
C96 C95 H95 119.4 . . ?
C94 C95 H95 119.4 . . ?
C95 C96 C97 120.2(10) . . ?
C95 C96 H96 119.9 . . ?
C97 C96 H96 119.9 . . ?
C98 C97 C96 119.2(10) . . ?
C98 C97 H97 120.4 . . ?
C96 C97 H97 120.4 . . ?
C97 C98 C99 120.9(11) . . ?
C97 C98 H98 119.6 . . ?
C99 C98 H98 119.6 . . ?
C98 C99 C94 120.4(10) . . ?
C98 C99 O38 118.9(10) . . ?
C94 C99 O38 120.7(8) . . ?
C100 O38 C99 116.6(8) . . ?
C105 C100 C101 122.1(14) . . ?
C105 C100 O38 121.6(13) . . ?
C101 C100 O38 116.0(11) . . ?
C100 C101 C102 117.7(12) . . ?
C100 C101 H101 121.1 . . ?
C102 C101 H101 121.1 . . ?
C103 C102 C101 119.7(16) . . ?
C103 C102 H102 120.1 . . ?
C101 C102 H102 120.1 . . ?
C104 C103 C102 119(2) . . ?
C104 C103 H103 120.7 . . ?
C102 C103 H103 120.7 . . ?
C103 C104 C105 121(2) . . ?
C103 C104 H104 119.3 . . ?
C105 C104 H104 119.3 . . ?
C100 C105 C104 120.4(18) . . ?
C100 C105 H105 119.8 . . ?
C104 C105 H105 119.8 . . ?
C106 O39 Fe5 128.5(5) . . ?
C106 O40 Fe8 125.3(5) . . ?
O39 C106 O40 125.6(7) . . ?
O39 C106 C107 120.0(7) . . ?
O40 C106 C107 114.4(7) . . ?
C112 C107 C108 117.8(8) . . ?
C112 C107 C106 123.4(8) . . ?
C108 C107 C106 118.8(7) . . ?
C109 C108 C107 121.2(8) . . ?
C109 C108 H108 119.4 . . ?
C107 C108 H108 119.4 . . ?
C108 C109 C110 120.2(9) . . ?
C108 C109 H109 119.9 . . ?
C110 C109 H109 119.9 . . ?
C109 C110 C111 119.7(8) . . ?
C109 C110 H110 120.2 . . ?
C111 C110 H110 120.2 . . ?
C112 C111 C110 119.1(8) . . ?
C112 C111 H111 120.5 . . ?
C110 C111 H111 120.5 . . ?
C111 C112 C107 122.0(8) . . ?
C111 C112 O41 122.4(8) . . ?
C107 C112 O41 115.6(8) . . ?
C113 O41 C112 119.0(7) . . ?
C118 C113 C114 121.3(10) . . ?
C118 C113 O41 116.5(9) . . ?
C114 C113 O41 122.2(9) . . ?
C115 C114 C113 120.5(13) . . ?
C115 C114 H114 119.8 . . ?
C113 C114 H114 119.8 . . ?
C114 C115 C116 119.5(15) . . ?
C114 C115 H115 120.2 . . ?
C116 C115 H115 120.2 . . ?
C117 C116 C115 121.0(14) . . ?
C117 C116 H116 119.5 . . ?
C115 C116 H116 119.5 . . ?
C116 C117 C118 120.9(13) . . ?
C116 C117 H117 119.6 . . ?
C118 C117 H117 119.6 . . ?
C113 C118 C117 116.8(11) . . ?
C113 C118 H118 121.6 . . ?
C117 C118 H118 121.6 . . ?
C119 O42 Fe9 129.6(5) . . ?
C119 O43 Fe6 129.1(5) . . ?
O43 C119 O42 126.3(8) . . ?
O43 C119 C120 117.7(8) . . ?
O42 C119 C120 115.9(8) . . ?
C121 C120 C125 117.6(8) . . ?
C121 C120 C119 118.4(7) . . ?
C125 C120 C119 123.9(7) . . ?
C122 C121 C120 122.2(8) . . ?
C122 C121 H121 118.9 . . ?
C120 C121 H121 118.9 . . ?
C121 C122 C123 119.2(8) . . ?
C121 C122 H122 120.4 . . ?
C123 C122 H122 120.4 . . ?
C122 C123 C124 120.2(8) . . ?
C122 C123 H123 119.9 . . ?
C124 C123 H123 119.9 . . ?
C125 C124 C123 120.7(8) . . ?
C125 C124 H124 119.6 . . ?
C123 C124 H124 119.6 . . ?
C124 C125 O45 116.2(7) . . ?
C124 C125 C120 120.2(8) . . ?
O45 C125 C120 123.6(7) . . ?
C126 O45 C125 120.7(6) . . ?
C131 C126 C127 120.9(8) . . ?
C131 C126 O45 123.6(8) . . ?
C127 C126 O45 115.4(8) . . ?
C126 C127 C128 119.5(8) . . ?
C126 C127 H127 120.2 . . ?
C128 C127 H127 120.2 . . ?
C129 C128 C127 120.1(8) . . ?
C129 C128 H128 119.9 . . ?
C127 C128 H128 119.9 . . ?
C128 C129 C130 119.9(8) . . ?
C128 C129 H129 120 . . ?
C130 C129 H129 120 . . ?
C129 C130 C131 120.3(8) . . ?
C129 C130 H130 119.9 . . ?
C131 C130 H130 119.9 . . ?
C126 C131 C130 119.2(8) . . ?
C126 C131 H131 120.4 . . ?
C130 C131 H131 120.4 . . ?
C132 O46 Fe9 134.6(5) . . ?
C132 O47 Fe7 127.8(6) . . ?
O46 C132 O47 124.1(8) . . ?
O46 C132 C133 120.5(8) . . ?
O47 C132 C133 115.4(8) . . ?
C134 C133 C138 117.6(8) . . ?
C134 C133 C132 118.0(8) . . ?
C138 C133 C132 124.4(8) . . ?
C135 C134 C133 122.2(9) . . ?
C135 C134 H134 118.9 . . ?
C133 C134 H134 118.9 . . ?
C134 C135 C136 119.1(10) . . ?
C134 C135 H135 120.5 . . ?
C136 C135 H135 120.5 . . ?
C137 C136 C135 120.1(10) . . ?
C137 C136 H136 119.9 . . ?
C135 C136 H136 119.9 . . ?
C136 C137 C138 121.1(9) . . ?
C136 C137 H137 119.5 . . ?
C138 C137 H137 119.5 . . ?
O48 C138 C137 121.8(8) . . ?
O48 C138 C133 118.3(7) . . ?
C137 C138 C133 119.8(8) . . ?
C138 O48 C139 117.8(7) . . ?
C140 C139 C144 121.8(9) . . ?
C140 C139 O48 120.1(10) . . ?
C144 C139 O48 118.1(10) . . ?
C141 C140 C139 118.5(11) . . ?
C141 C140 H140 120.8 . . ?
C139 C140 H140 120.8 . . ?
C142 C141 C140 120.9(11) . . ?
C142 C141 H141 119.6 . . ?
C140 C141 H141 119.6 . . ?
C141 C142 C143 120.4(11) . . ?
C141 C142 H142 119.8 . . ?
C143 C142 H142 119.8 . . ?
C144 C143 C142 119.5(12) . . ?
C144 C143 H143 120.3 . . ?
C142 C143 H143 120.3 . . ?
C143 C144 C139 119.0(10) . . ?
C143 C144 H144 120.5 . . ?
C139 C144 H144 120.5 . . ?
C145 O49 Fe8 123.2(5) . . ?
C145 O50 Fe9 126.5(5) . . ?
O50 C145 O49 125.0(7) . . ?
O50 C145 C146 118.3(8) . . ?
O49 C145 C146 116.7(8) . . ?
C147 C146 C151 118.4(8) . . ?
C147 C146 C145 120.0(8) . . ?
C151 C146 C145 121.5(8) . . ?
C146 C147 C148 122.3(9) . . ?
C146 C147 H147 118.8 . . ?
C148 C147 H147 118.8 . . ?
C149 C148 C147 118.7(9) . . ?
C149 C148 H148 120.7 . . ?
C147 C148 H148 120.7 . . ?
C150 C149 C148 120.5(9) . . ?
C150 C149 H149 119.7 . . ?
C148 C149 H149 119.7 . . ?
C149 C150 C151 120.7(9) . . ?
C149 C150 H150 119.7 . . ?
C151 C150 H150 119.7 . . ?
O51 C151 C150 121.3(9) . . ?
O51 C151 C146 119.6(8) . . ?
C150 C151 C146 118.8(9) . . ?
C151 O51 C152 116.7(7) . . ?
C153 C152 O51 120.2(8) . . ?
C153 C152 C157 122.3(9) . . ?
O51 C152 C157 117.5(8) . . ?
C152 C153 C154 118.4(9) . . ?
C152 C153 H153 120.8 . . ?
C154 C153 H153 120.8 . . ?
C153 C154 C155 121.2(10) . . ?
C153 C154 H154 119.4 . . ?
C155 C154 H154 119.4 . . ?
C156 C155 C154 120.0(10) . . ?
C156 C155 H155 120 . . ?
C154 C155 H155 120 . . ?
C155 C156 C157 120.8(10) . . ?
C155 C156 H156 119.6 . . ?
C157 C156 H156 119.6 . . ?
C156 C157 C152 117.3(9) . . ?
C156 C157 H157 121.3 . . ?
C152 C157 H157 121.3 . . ?
C158 O52 Fe7 132.8(5) . . ?
C158 O53 Fe9 132.6(6) . . ?
O53 C158 O52 125.3(8) . . ?
O53 C158 C159 116.4(8) . . ?
O52 C158 C159 118.2(8) . . ?
C160 C159 C164 117.5(8) . . ?
C160 C159 C158 117.3(8) . . ?
C164 C159 C158 125.2(8) . . ?
C159 C160 C161 122.3(8) . . ?
C159 C160 H160 118.9 . . ?
C161 C160 H160 118.9 . . ?
C162 C161 C160 118.5(8) . . ?
C162 C161 H161 120.8 . . ?
C160 C161 H161 120.8 . . ?
C163 C162 C161 120.6(8) . . ?
C163 C162 H162 119.7 . . ?
C161 C162 H162 119.7 . . ?
C162 C163 C164 120.2(9) . . ?
C162 C163 H163 119.9 . . ?
C164 C163 H163 119.9 . . ?
O54 C164 C163 121.5(9) . . ?
O54 C164 C159 117.4(8) . . ?
C163 C164 C159 120.9(9) . . ?
C164 O54 C165 119.1(7) . . ?
C166 C165 C170 120.1(10) . . ?
C166 C165 O54 119.6(12) . . ?
C170 C165 O54 119.7(12) . . ?
C165 C166 C167 120.3(11) . . ?
C165 C166 H166 119.9 . . ?
C167 C166 H166 119.9 . . ?
C168 C167 C166 119.9(10) . . ?
C168 C167 H167 120 . . ?
C166 C167 H167 120 . . ?
C167 C168 C169 121.5(11) . . ?
C167 C168 H168 119.3 . . ?
C169 C168 H168 119.3 . . ?
C168 C169 C170 119.0(11) . . ?
C168 C169 H169 120.5 . . ?
C170 C169 H169 120.5 . . ?
C165 C170 C169 119.2(11) . . ?
C165 C170 H170 120.4 . . ?
C169 C170 H170 120.4 . . ?
C172 N4 C171 114.9(8) . . ?
C172 N4 H4C 108.5 . . ?
C171 N4 H4C 108.5 . . ?
C172 N4 H4D 108.5 . . ?
C171 N4 H4D 108.5 . . ?
H4C N4 H4D 107.5 . . ?
N4 C171 C173 110.0(8) . . ?
N4 C171 H17A 109.7 . . ?
C173 C171 H17A 109.7 . . ?
N4 C171 H17B 109.7 . . ?
C173 C171 H17B 109.7 . . ?
H17A C171 H17B 108.2 . . ?
N4 C172 C174 109.9(9) . . ?
N4 C172 H17C 109.7 . . ?
C174 C172 H17C 109.7 . . ?
N4 C172 H17D 109.7 . . ?
C174 C172 H17D 109.7 . . ?
H17C C172 H17D 108.2 . . ?
C171 C173 H17E 109.5 . . ?
C171 C173 H17F 109.5 . . ?
H17E C173 H17F 109.5 . . ?
C171 C173 H17G 109.5 . . ?
H17E C173 H17G 109.5 . . ?
H17F C173 H17G 109.5 . . ?
C172 C174 H17H 109.5 . . ?
C172 C174 H17I 109.5 . . ?
H17H C174 H17I 109.5 . . ?
C172 C174 H17J 109.5 . . ?
H17H C174 H17J 109.5 . . ?
H17I C174 H17J 109.5 . . ?
N5 C175 C176 179.2(12) . . ?
C175 C176 H17K 109.5 . . ?
C175 C176 H17L 109.5 . . ?
H17K C176 H17L 109.5 . . ?
C175 C176 H17M 109.5 . . ?
H17K C176 H17M 109.5 . . ?
H17L C176 H17M 109.5 . . ?
N6 C177 C178 163(2) . . ?
C177 C178 H78K 109.5 . . ?
C177 C178 H78L 109.5 . . ?
H78K C178 H78L 109.5 . . ?
C177 C178 H78M 109.5 . . ?
H78K C178 H78M 109.5 . . ?
H78L C178 H78M 109.5 . . ?
C180 C179 H17N 109.5 . . ?
C180 C179 H17O 109.5 . . ?
H17N C179 H17O 109.5 . . ?
C180 C179 H17P 109.5 . . ?
H17N C179 H17P 109.5 . . ?
H17O C179 H17P 109.5 . . ?
N7 C180 C179 143(2) . . ?
C182 C181 N8 170(2) . . ?
C181 C182 H18G 109.5 . . ?
C181 C182 H18H 109.5 . . ?
H18G C182 H18H 109.5 . . ?
C181 C182 H18I 109.5 . . ?
H18G C182 H18I 109.5 . . ?
H18H C182 H18I 109.5 . . ?
C183 C184 N9 173(2) . . ?
C184 C183 H18J 109.5 . . ?
C184 C183 H18K 109.5 . . ?
H18J C183 H18K 109.5 . . ?
C184 C183 H18L 109.5 . . ?
H18J C183 H18L 109.5 . . ?
H18K C183 H18L 109.5 . . ?
C186 C185 H18A 109.5 . . ?
C186 C185 H18B 109.5 . . ?
H18A C185 H18B 109.5 . . ?
C186 C185 H18C 109.5 . . ?
H18A C185 H18C 109.5 . . ?
H18B C185 H18C 109.5 . . ?
N9A C186 C185 158(5) . . ?
N10 C188 C187 173(4) . . ?
C188 C187 H18D 109.5 . . ?
C188 C187 H18E 109.5 . . ?
H18D C187 H18E 109.5 . . ?
C188 C187 H18F 109.5 . . ?
H18D C187 H18F 109.5 . . ?
H18E C187 H18F 109.5 . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF