#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:17:53 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179406 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/03/4330342.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4330342
loop_
_publ_author_name
'Yong-Fei Zeng'
'Xin Hu'
'Li Xue'
'Sui-Jun Liu'
'Tong-Liang Hu'
'Xian-He Bu'
_publ_section_title
;
 Fe20 Cluster Units Based Coordination Polymer from in Situ Ligand
 Conversion and Trapping of an Intermediate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9571
_journal_page_last               9573
_journal_paper_doi               10.1021/ic300963z
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C190 H302 Fe20 N6 O76'
_chemical_formula_weight         5003.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.847(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.812(5)
_cell_length_b                   31.648(8)
_cell_length_c                   20.691(6)
_cell_measurement_reflns_used    25444
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      1.2
_cell_volume                     11103(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart APEX CCD area detector'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1306
_diffrn_reflns_av_sigmaI/netI    0.1235
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            83719
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    1.347
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.925
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_description       Prism
_exptl_crystal_F_000             5224
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.240
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1610
_refine_ls_number_reflns         19568
_refine_ls_number_restraints     757
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.1695
_refine_ls_R_factor_gt           0.1215
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1603P)²+13.1986P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3041
_refine_ls_wR_factor_ref         0.3437
_reflns_number_gt                12955
_reflns_number_total             19568
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300963z_si_002_2.cif
_cod_data_source_block           1.squeezed
_cod_database_code               4330342
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'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6431(6) 0.5303(3) 1.1239(5) 0.054(3) Uani 1 1 d . . .
H1A H 0.6645 0.5024 1.1421 0.064 Uiso 1 1 calc R . .
H1B H 0.6651 0.5518 1.1594 0.064 Uiso 1 1 calc R . .
C2 C 0.6488(6) 0.5029(3) 1.0108(5) 0.050(2) Uani 1 1 d . . .
H2A H 0.6755 0.5066 0.9756 0.060 Uiso 1 1 calc R . .
H2B H 0.6682 0.4764 1.0357 0.060 Uiso 1 1 calc R . .
C3 C 0.6670(6) 0.5406(4) 1.0600(6) 0.060(3) Uani 1 1 d . . .
C4 C 0.7568(7) 0.5517(4) 1.0805(6) 0.070(3) Uani 1 1 d . . .
H4A H 0.7883 0.5290 1.1090 0.085 Uiso 1 1 calc R . .
H4B H 0.7736 0.5548 1.0393 0.085 Uiso 1 1 calc R . .
C5 C 0.3026(7) 0.7206(4) 1.0317(5) 0.065(3) Uani 1 1 d . . .
H5A H 0.2589 0.7390 1.0055 0.078 Uiso 1 1 calc R . .
H5B H 0.3509 0.7380 1.0481 0.078 Uiso 1 1 calc R . .
C6 C 0.3508(8) 0.6760(3) 1.1379(6) 0.069(3) Uani 1 1 d . . .
H6A H 0.3959 0.6952 1.1576 0.083 Uiso 1 1 calc R . .
H6B H 0.3346 0.6640 1.1758 0.083 Uiso 1 1 calc R . .
C7 C 0.2825(7) 0.7012(3) 1.0916(5) 0.060(3) Uani 1 1 d . . .
C8 C 0.2052(7) 0.6773(3) 1.0701(6) 0.063(3) Uani 1 1 d . . .
H8A H 0.1873 0.6735 1.0202 0.075 Uiso 1 1 calc R . .
H8B H 0.2124 0.6490 1.0916 0.075 Uiso 1 1 calc R . .
C9 C 0.1856(7) 0.7334(3) 1.1300(5) 0.052(3) Uani 1 1 d . . .
C10 C 0.0520(6) 0.6334(4) 0.6990(6) 0.081(4) Uani 1 1 d D . .
C11 C -0.0255(8) 0.6214(7) 0.6540(9) 0.055(8) Uani 0.385(13) 1 d PDU A 1
H11B H -0.0129 0.5911 0.6482 0.066 Uiso 0.385(13) 1 calc PR A 1
C12 C -0.0894(9) 0.6136(14) 0.6848(15) 0.19(3) Uani 0.385(13) 1 d PDU A 1
H12A H -0.0672 0.6161 0.7348 0.224 Uiso 0.385(13) 1 calc PR A 1
H12B H -0.1088 0.5844 0.6743 0.224 Uiso 0.385(13) 1 calc PR A 1
C13 C -0.1593(16) 0.6442(17) 0.6600(18) 0.28(5) Uani 0.385(13) 1 d PDU A 1
H13A H -0.1434 0.6727 0.6792 0.339 Uiso 0.385(13) 1 calc PR A 1
H13B H -0.2035 0.6344 0.6756 0.339 Uiso 0.385(13) 1 calc PR A 1
C14 C -0.1860(13) 0.6466(12) 0.5820(18) 0.120(15) Uani 0.385(13) 1 d PDU A 1
H14A H -0.2319 0.6658 0.5661 0.144 Uiso 0.385(13) 1 calc PR A 1
H14B H -0.2024 0.6182 0.5627 0.144 Uiso 0.385(13) 1 calc PR A 1
C15 C -0.1180(19) 0.6629(13) 0.5577(17) 0.196(12) Uani 0.385(13) 1 d PDU A 1
H15A H -0.1355 0.6647 0.5076 0.236 Uiso 0.385(13) 1 calc PR A 1
H15B H -0.1027 0.6916 0.5761 0.236 Uiso 0.385(13) 1 calc PR A 1
C16 C -0.0468(13) 0.6334(14) 0.5814(7) 0.196(12) Uani 0.385(13) 1 d PDU A 1
H16A H -0.0582 0.6073 0.5536 0.236 Uiso 0.385(13) 1 calc PR A 1
H16B H -0.0008 0.6473 0.5731 0.236 Uiso 0.385(13) 1 calc PR A 1
C11' C -0.0343(7) 0.6305(4) 0.6938(6) 0.059(5) Uani 0.615(13) 1 d PDU A 2
H11A H -0.0398 0.6356 0.7398 0.071 Uiso 0.615(13) 1 calc PR A 2
C12' C -0.0827(9) 0.6639(4) 0.6449(8) 0.086(7) Uani 0.615(13) 1 d PDU A 2
H12C H -0.0613 0.6924 0.6599 0.104 Uiso 0.615(13) 1 calc PR A 2
H12D H -0.1382 0.6631 0.6451 0.104 Uiso 0.615(13) 1 calc PR A 2
C13' C -0.0793(17) 0.6555(5) 0.5727(8) 0.196(12) Uani 0.615(13) 1 d PDU A 2
H13C H -0.0240 0.6576 0.5721 0.236 Uiso 0.615(13) 1 calc PR A 2
H13D H -0.1108 0.6771 0.5412 0.236 Uiso 0.615(13) 1 calc PR A 2
C14' C -0.1119(13) 0.6112(5) 0.5488(6) 0.092(7) Uani 0.615(13) 1 d PDU A 2
H14C H -0.1086 0.6058 0.5026 0.110 Uiso 0.615(13) 1 calc PR A 2
H14D H -0.1680 0.6095 0.5471 0.110 Uiso 0.615(13) 1 calc PR A 2
C15' C -0.0636(13) 0.5775(4) 0.5984(8) 0.092(7) Uani 0.615(13) 1 d PDU A 2
H15C H -0.0856 0.5491 0.5837 0.110 Uiso 0.615(13) 1 calc PR A 2
H15D H -0.0083 0.5780 0.5978 0.110 Uiso 0.615(13) 1 calc PR A 2
C16' C -0.0658(9) 0.5861(4) 0.6705(7) 0.086(7) Uani 0.615(13) 1 d PDU A 2
H16C H -0.0334 0.5647 0.7018 0.103 Uiso 0.615(13) 1 calc PR A 2
H16D H -0.1207 0.5835 0.6718 0.103 Uiso 0.615(13) 1 calc PR A 2
C17 C 0.2347(7) 0.6307(3) 0.6406(5) 0.060(3) Uani 1 1 d . . .
C18 C 0.2512(9) 0.6236(4) 0.5732(6) 0.072(3) Uani 1 1 d . . .
H18A H 0.3012 0.6069 0.5833 0.086 Uiso 1 1 calc R . .
C19 C 0.2658(11) 0.6663(4) 0.5422(6) 0.102(6) Uani 1 1 d . . .
H19A H 0.2192 0.6848 0.5355 0.122 Uiso 1 1 calc R . .
H19B H 0.3119 0.6806 0.5739 0.122 Uiso 1 1 calc R . .
C20 C 0.2807(11) 0.6595(5) 0.4751(7) 0.103(5) Uani 1 1 d . . .
H20A H 0.2837 0.6873 0.4542 0.124 Uiso 1 1 calc R . .
H20B H 0.3323 0.6453 0.4833 0.124 Uiso 1 1 calc R . .
C21 C 0.2197(12) 0.6341(5) 0.4277(8) 0.110(6) Uani 1 1 d . . .
H21A H 0.2369 0.6276 0.3876 0.132 Uiso 1 1 calc R . .
H21B H 0.1708 0.6511 0.4120 0.132 Uiso 1 1 calc R . .
C22 C 0.2012(17) 0.5935(6) 0.4563(8) 0.186(13) Uani 1 1 d . . .
H22A H 0.2449 0.5734 0.4604 0.223 Uiso 1 1 calc R . .
H22B H 0.1528 0.5813 0.4244 0.223 Uiso 1 1 calc R . .
C23 C 0.1891(12) 0.5988(6) 0.5255(7) 0.135(8) Uani 1 1 d . . .
H23A H 0.1377 0.6127 0.5195 0.162 Uiso 1 1 calc R . .
H23B H 0.1870 0.5704 0.5452 0.162 Uiso 1 1 calc R . .
C24 C 0.1291(5) 0.7303(3) 0.8427(5) 0.059(3) Uani 1 1 d D . .
C25 C 0.0601(7) 0.7506(6) 0.8581(6) 0.055(5) Uani 0.61(3) 1 d PDU B 1
H25A H 0.0518 0.7792 0.8365 0.066 Uiso 0.61(3) 1 calc PR B 1
C26 C -0.0149(7) 0.7244(9) 0.8266(10) 0.132(9) Uani 0.61(3) 1 d PDU B 1
H26A H -0.0076 0.6956 0.8463 0.158 Uiso 0.61(3) 1 calc PR B 1
H26B H -0.0245 0.7218 0.7771 0.158 Uiso 0.61(3) 1 calc PR B 1
C27 C -0.0865(7) 0.7455(12) 0.8403(11) 0.204(16) Uani 0.61(3) 1 d PDU B 1
H27A H -0.1345 0.7284 0.8201 0.245 Uiso 0.61(3) 1 calc PR B 1
H27B H -0.0951 0.7740 0.8195 0.245 Uiso 0.61(3) 1 calc PR B 1
C28 C -0.0704(10) 0.7490(10) 0.9180(11) 0.130(12) Uani 0.61(3) 1 d PDU B 1
H28A H -0.1168 0.7614 0.9277 0.156 Uiso 0.61(3) 1 calc PR B 1
H28B H -0.0610 0.7206 0.9388 0.156 Uiso 0.61(3) 1 calc PR B 1
C29 C 0.0024(10) 0.7771(8) 0.9481(8) 0.091(8) Uani 0.61(3) 1 d PDU B 1
H29A H 0.0123 0.7803 0.9976 0.110 Uiso 0.61(3) 1 calc PR B 1
H29B H -0.0069 0.8055 0.9271 0.110 Uiso 0.61(3) 1 calc PR B 1
C30 C 0.0748(8) 0.7564(7) 0.9343(6) 0.073(7) Uani 0.61(3) 1 d PDU B 1
H30A H 0.1219 0.7744 0.9533 0.088 Uiso 0.61(3) 1 calc PR B 1
H30B H 0.0853 0.7285 0.9572 0.088 Uiso 0.61(3) 1 calc PR B 1
C25' C 0.0689(10) 0.7619(8) 0.8507(11) 0.13(2) Uani 0.39(3) 1 d PDU B 2
H25B H 0.0704 0.7874 0.8226 0.151 Uiso 0.39(3) 1 calc PR B 2
C26' C -0.0138(8) 0.7422(13) 0.8251(17) 0.132(9) Uani 0.39(3) 1 d PDU B 2
H26C H -0.0264 0.7355 0.7761 0.158 Uiso 0.39(3) 1 calc PR B 2
H26D H -0.0145 0.7154 0.8497 0.158 Uiso 0.39(3) 1 calc PR B 2
C27' C -0.0764(12) 0.7724(17) 0.8358(18) 0.204(16) Uani 0.39(3) 1 d PDU B 2
H27C H -0.1290 0.7588 0.8198 0.245 Uiso 0.39(3) 1 calc PR B 2
H27D H -0.0780 0.7985 0.8091 0.245 Uiso 0.39(3) 1 calc PR B 2
C28' C -0.0561(16) 0.7834(15) 0.9122(17) 0.116(16) Uani 0.39(3) 1 d PDU B 2
H28C H -0.0971 0.8021 0.9196 0.140 Uiso 0.39(3) 1 calc PR B 2
H28D H -0.0540 0.7573 0.9390 0.140 Uiso 0.39(3) 1 calc PR B 2
C29' C 0.0247(19) 0.8057(12) 0.9348(17) 0.124(18) Uani 0.39(3) 1 d PDU B 2
H29C H 0.0379 0.8140 0.9831 0.149 Uiso 0.39(3) 1 calc PR B 2
H29D H 0.0227 0.8316 0.9075 0.149 Uiso 0.39(3) 1 calc PR B 2
C30' C 0.0882(14) 0.7755(13) 0.9251(14) 0.15(3) Uani 0.39(3) 1 d PDU B 2
H30C H 0.1402 0.7897 0.9396 0.183 Uiso 0.39(3) 1 calc PR B 2
H30D H 0.0915 0.7502 0.9540 0.183 Uiso 0.39(3) 1 calc PR B 2
C31 C 0.3314(7) 0.7372(3) 0.8192(6) 0.054(3) Uani 1 1 d . . .
C32 C 0.3955(6) 0.7717(3) 0.8313(5) 0.052(2) Uani 1 1 d . . .
H32A H 0.4189 0.7704 0.7932 0.063 Uiso 1 1 calc R . .
C33 C 0.3548(8) 0.8145(3) 0.8284(6) 0.065(3) Uani 1 1 d . . .
H33A H 0.3154 0.8184 0.7832 0.077 Uiso 1 1 calc R . .
H33B H 0.3269 0.8155 0.8631 0.077 Uiso 1 1 calc R . .
C34 C 0.4162(10) 0.8497(4) 0.8415(7) 0.086(4) Uani 1 1 d . . .
H34A H 0.4390 0.8508 0.8035 0.104 Uiso 1 1 calc R . .
H34B H 0.3903 0.8772 0.8433 0.104 Uiso 1 1 calc R . .
C35 C 0.4794(11) 0.8432(5) 0.9051(9) 0.113(6) Uani 1 1 d . . .
H35A H 0.4572 0.8457 0.9433 0.136 Uiso 1 1 calc R . .
H35B H 0.5190 0.8660 0.9102 0.136 Uiso 1 1 calc R . .
C36 C 0.5208(9) 0.8005(6) 0.9097(9) 0.116(6) Uani 1 1 d . . .
H36A H 0.5497 0.7993 0.8758 0.139 Uiso 1 1 calc R . .
H36B H 0.5594 0.7972 0.9554 0.139 Uiso 1 1 calc R . .
C37 C 0.4605(8) 0.7651(4) 0.8967(7) 0.088(4) Uani 1 1 d . . .
H37A H 0.4870 0.7378 0.8949 0.105 Uiso 1 1 calc R . .
H37B H 0.4377 0.7637 0.9347 0.105 Uiso 1 1 calc R . .
C38 C 0.1794(6) 0.5885(3) 0.9077(5) 0.063(3) Uani 1 1 d D . .
C39 C 0.1553(9) 0.5531(4) 0.9457(7) 0.081(7) Uani 0.614(16) 1 d PDU C 1
H39A H 0.1980 0.5313 0.9566 0.097 Uiso 0.614(16) 1 calc PR C 1
C40 C 0.0790(10) 0.5322(5) 0.9002(9) 0.096(8) Uani 0.614(16) 1 d PDU C 1
H40A H 0.0866 0.5231 0.8569 0.115 Uiso 0.614(16) 1 calc PR C 1
H40B H 0.0665 0.5070 0.9232 0.115 Uiso 0.614(16) 1 calc PR C 1
C41 C 0.0104(12) 0.5640(9) 0.8859(11) 0.172(17) Uani 0.614(16) 1 d PDU C 1
H41A H -0.0387 0.5505 0.8571 0.206 Uiso 0.614(16) 1 calc PR C 1
H41B H 0.0218 0.5887 0.8610 0.206 Uiso 0.614(16) 1 calc PR C 1
C42 C -0.0010(11) 0.5787(9) 0.9532(13) 0.146(13) Uani 0.614(16) 1 d PDU C 1
H42A H -0.0456 0.5989 0.9439 0.176 Uiso 0.614(16) 1 calc PR C 1
H42B H -0.0135 0.5541 0.9777 0.176 Uiso 0.614(16) 1 calc PR C 1
C43 C 0.0750(14) 0.6002(7) 0.9972(12) 0.147(13) Uani 0.614(16) 1 d PDU C 1
H43A H 0.0679 0.6101 1.0403 0.177 Uiso 0.614(16) 1 calc PR C 1
H43B H 0.0872 0.6250 0.9730 0.177 Uiso 0.614(16) 1 calc PR C 1
C44 C 0.1440(10) 0.5679(6) 1.0122(6) 0.095(6) Uani 0.614(16) 1 d PDU C 1
H44A H 0.1931 0.5812 1.0410 0.114 Uiso 0.614(16) 1 calc PR C 1
H44B H 0.1322 0.5433 1.0371 0.114 Uiso 0.614(16) 1 calc PR C 1
C39' C 0.1233(9) 0.5644(6) 0.9344(7) 0.048(7) Uani 0.386(16) 1 d PDU C 2
H39B H 0.1454 0.5352 0.9450 0.057 Uiso 0.386(16) 1 calc PR C 2
C40' C 0.0424(10) 0.5597(9) 0.8809(9) 0.077(10) Uani 0.386(16) 1 d PDU C 2
H40C H 0.0488 0.5466 0.8394 0.093 Uiso 0.386(16) 1 calc PR C 2
H40D H 0.0185 0.5880 0.8685 0.093 Uiso 0.386(16) 1 calc PR C 2
C41' C -0.0125(13) 0.5322(10) 0.9080(13) 0.121(16) Uani 0.386(16) 1 d PDU C 2
H41C H -0.0651 0.5305 0.8735 0.145 Uiso 0.386(16) 1 calc PR C 2
H41D H 0.0092 0.5033 0.9169 0.145 Uiso 0.386(16) 1 calc PR C 2
C42' C -0.0205(13) 0.5514(11) 0.9738(15) 0.15(2) Uani 0.386(16) 1 d PDU C 2
H42C H -0.0555 0.5334 0.9913 0.174 Uiso 0.386(16) 1 calc PR C 2
H42D H -0.0444 0.5798 0.9645 0.174 Uiso 0.386(16) 1 calc PR C 2
C43' C 0.0612(15) 0.5546(10) 1.0275(10) 0.099(13) Uani 0.386(16) 1 d PDU C 2
H43C H 0.0844 0.5260 1.0381 0.118 Uiso 0.386(16) 1 calc PR C 2
H43D H 0.0558 0.5670 1.0698 0.118 Uiso 0.386(16) 1 calc PR C 2
C44' C 0.1157(14) 0.5826(9) 1.0002(9) 0.095(6) Uani 0.386(16) 1 d PDU C 2
H44C H 0.0938 0.6115 0.9920 0.114 Uiso 0.386(16) 1 calc PR C 2
H44D H 0.1685 0.5842 1.0345 0.114 Uiso 0.386(16) 1 calc PR C 2
C45 C 0.4482(6) 0.6326(3) 0.7455(5) 0.060(3) Uani 1 1 d D . .
C46 C 0.5042(8) 0.6593(3) 0.7209(6) 0.048(5) Uani 0.545(16) 1 d PDU D 1
H46A H 0.5564 0.6598 0.7571 0.058 Uiso 0.545(16) 1 calc PR D 1
C47 C 0.4722(11) 0.7047(3) 0.7089(9) 0.074(7) Uani 0.545(16) 1 d PDU D 1
H47A H 0.4191 0.7045 0.6750 0.089 Uiso 0.545(16) 1 calc PR D 1
H47B H 0.4672 0.7164 0.7518 0.089 Uiso 0.545(16) 1 calc PR D 1
C48 C 0.5274(13) 0.7327(4) 0.6836(11) 0.083(8) Uani 0.545(16) 1 d PDU D 1
H48A H 0.5051 0.7616 0.6746 0.099 Uiso 0.545(16) 1 calc PR D 1
H48B H 0.5793 0.7347 0.7190 0.099 Uiso 0.545(16) 1 calc PR D 1
C49 C 0.5381(14) 0.7145(5) 0.6185(10) 0.095(9) Uani 0.545(16) 1 d PDU D 1
H49A H 0.5746 0.7326 0.6031 0.114 Uiso 0.545(16) 1 calc PR D 1
H49B H 0.4867 0.7141 0.5823 0.114 Uiso 0.545(16) 1 calc PR D 1
C50 C 0.5713(11) 0.6695(5) 0.6309(9) 0.069(7) Uani 0.545(16) 1 d PDU D 1
H50A H 0.6242 0.6701 0.6651 0.083 Uiso 0.545(16) 1 calc PR D 1
H50B H 0.5769 0.6579 0.5881 0.083 Uiso 0.545(16) 1 calc PR D 1
C51 C 0.5159(12) 0.6411(4) 0.6562(9) 0.071(7) Uani 0.545(16) 1 d PDU D 1
H51A H 0.4643 0.6388 0.6206 0.086 Uiso 0.545(16) 1 calc PR D 1
H51B H 0.5388 0.6123 0.6655 0.086 Uiso 0.545(16) 1 calc PR D 1
C46' C 0.4662(12) 0.6714(5) 0.7097(8) 0.107(13) Uani 0.455(16) 1 d PDU D 2
H46B H 0.4168 0.6885 0.6924 0.128 Uiso 0.455(16) 1 calc PR D 2
C47' C 0.5292(13) 0.6986(5) 0.7594(8) 0.074(8) Uani 0.455(16) 1 d PDU D 2
H47C H 0.5088 0.7088 0.7960 0.088 Uiso 0.455(16) 1 calc PR D 2
H47D H 0.5765 0.6812 0.7803 0.088 Uiso 0.455(16) 1 calc PR D 2
C48' C 0.5521(17) 0.7365(5) 0.7237(12) 0.102(11) Uani 0.455(16) 1 d PDU D 2
H48C H 0.5948 0.7525 0.7566 0.122 Uiso 0.455(16) 1 calc PR D 2
H48D H 0.5061 0.7555 0.7068 0.122 Uiso 0.455(16) 1 calc PR D 2
C49' C 0.5801(17) 0.7222(8) 0.6640(14) 0.147(17) Uani 0.455(16) 1 d PDU D 2
H49C H 0.6283 0.7047 0.6810 0.177 Uiso 0.455(16) 1 calc PR D 2
H49D H 0.5931 0.7472 0.6408 0.177 Uiso 0.455(16) 1 calc PR D 2
C50' C 0.5147(18) 0.6963(8) 0.6136(9) 0.126(16) Uani 0.455(16) 1 d PDU D 2
H50C H 0.4675 0.7143 0.5948 0.152 Uiso 0.455(16) 1 calc PR D 2
H50D H 0.5331 0.6868 0.5754 0.152 Uiso 0.455(16) 1 calc PR D 2
C51' C 0.4930(16) 0.6578(6) 0.6491(8) 0.082(10) Uani 0.455(16) 1 d PDU D 2
H51C H 0.5393 0.6390 0.6651 0.099 Uiso 0.455(16) 1 calc PR D 2
H51D H 0.4501 0.6419 0.6165 0.099 Uiso 0.455(16) 1 calc PR D 2
O28 O 0.5259(8) 0.6453(4) 0.9487(6) 0.105(4) Uani 0.906(12) 1 d PDU A 1
O27 O 0.5041(5) 0.6796(3) 1.0345(4) 0.0341(19) Uani 0.906(12) 1 d PDU A 1
C52 C 0.5398(6) 0.6736(4) 0.9958(6) 0.104(5) Uani 0.906(12) 1 d PDU A 1
C53 C 0.6084(7) 0.7036(5) 1.0062(6) 0.120(6) Uani 0.906(12) 1 d PDU A 1
H53A H 0.5888 0.7332 1.0064 0.144 Uiso 0.906(12) 1 calc PR A 1
C54 C 0.6716(8) 0.6948(6) 1.0744(6) 0.121(6) Uani 0.906(12) 1 d PDU A 1
H54A H 0.6931 0.6660 1.0743 0.145 Uiso 0.906(12) 1 calc PR A 1
H54B H 0.6479 0.6967 1.1118 0.145 Uiso 0.906(12) 1 calc PR A 1
C55 C 0.7385(9) 0.7276(6) 1.0857(6) 0.134(8) Uani 0.906(12) 1 d PDU A 1
H55A H 0.7172 0.7563 1.0870 0.160 Uiso 0.906(12) 1 calc PR A 1
H55B H 0.7792 0.7222 1.1298 0.160 Uiso 0.906(12) 1 calc PR A 1
C56 C 0.7758(7) 0.7247(6) 1.0280(7) 0.137(8) Uani 0.906(12) 1 d PDU A 1
H56A H 0.8177 0.7463 1.0349 0.164 Uiso 0.906(12) 1 calc PR A 1
H56B H 0.8003 0.6966 1.0288 0.164 Uiso 0.906(12) 1 calc PR A 1
C57 C 0.7134(9) 0.7316(5) 0.9591(7) 0.120(7) Uani 0.906(12) 1 d PDU A 1
H57A H 0.7381 0.7286 0.9225 0.143 Uiso 0.906(12) 1 calc PR A 1
H57B H 0.6920 0.7606 0.9569 0.143 Uiso 0.906(12) 1 calc PR A 1
C58 C 0.6458(8) 0.6993(6) 0.9482(6) 0.126(7) Uani 0.906(12) 1 d PDU A 1
H58A H 0.6665 0.6703 0.9478 0.152 Uiso 0.906(12) 1 calc PR A 1
H58B H 0.6054 0.7045 0.9040 0.152 Uiso 0.906(12) 1 calc PR A 1
O28' O 0.469(6) 0.651(3) 0.951(4) 0.105(4) Uani 0.094(12) 1 d PDU A -2
O27' O 0.521(6) 0.682(4) 1.050(4) 0.0341(19) Uani 0.094(12) 1 d PDU A -2
C52' C 0.523(4) 0.670(2) 0.994(4) 0.104(5) Uani 0.094(12) 1 d PDU A -2
C53' C 0.603(4) 0.686(2) 0.996(4) 0.120(6) Uani 0.094(12) 1 d PDU A -2
H53B H 0.5977 0.7165 0.9805 0.144 Uiso 0.094(12) 1 calc PR A -2
C54' C 0.660(4) 0.685(4) 1.069(4) 0.121(6) Uani 0.094(12) 1 d PDU A -2
H54C H 0.6382 0.7018 1.0996 0.145 Uiso 0.094(12) 1 calc PR A -2
H54D H 0.6653 0.6552 1.0858 0.145 Uiso 0.094(12) 1 calc PR A -2
C55' C 0.741(5) 0.702(5) 1.071(6) 0.134(8) Uani 0.094(12) 1 d PDU A -2
H55C H 0.7775 0.7011 1.1176 0.160 Uiso 0.094(12) 1 calc PR A -2
H55D H 0.7357 0.7321 1.0557 0.160 Uiso 0.094(12) 1 calc PR A -2
C56' C 0.774(4) 0.676(4) 1.023(6) 0.137(8) Uani 0.094(12) 1 d PDU A -2
H56C H 0.8266 0.6870 1.0243 0.164 Uiso 0.094(12) 1 calc PR A -2
H56D H 0.7813 0.6461 1.0392 0.164 Uiso 0.094(12) 1 calc PR A -2
C57' C 0.718(5) 0.678(4) 0.950(5) 0.120(7) Uani 0.094(12) 1 d PDU A -2
H57C H 0.7390 0.6606 0.9199 0.143 Uiso 0.094(12) 1 calc PR A -2
H57D H 0.7119 0.7071 0.9339 0.143 Uiso 0.094(12) 1 calc PR A -2
C58' C 0.636(5) 0.660(4) 0.949(4) 0.126(7) Uani 0.094(12) 1 d PDU A -2
H58C H 0.5997 0.6612 0.9020 0.152 Uiso 0.094(12) 1 calc PR A -2
H58D H 0.6416 0.6302 0.9639 0.152 Uiso 0.094(12) 1 calc PR A -2
C59 C 0.3295(6) 0.5650(3) 1.2341(6) 0.057(3) Uani 1 1 d . . .
C60 C 0.2522(7) 0.5633(4) 1.2491(6) 0.069(3) Uani 1 1 d . . .
H60A H 0.2647 0.5696 1.2987 0.082 Uiso 1 1 calc R . .
C61 C 0.1927(7) 0.5963(4) 1.2128(6) 0.075(4) Uani 1 1 d . . .
H61A H 0.1818 0.5932 1.1632 0.090 Uiso 1 1 calc R . .
H61B H 0.2153 0.6248 1.2258 0.090 Uiso 1 1 calc R . .
C62 C 0.1141(9) 0.5923(6) 1.2304(7) 0.102(5) Uani 1 1 d . . .
H62A H 0.1233 0.5991 1.2790 0.122 Uiso 1 1 calc R . .
H62B H 0.0749 0.6127 1.2029 0.122 Uiso 1 1 calc R . .
C63 C 0.0828(10) 0.5478(6) 1.2159(10) 0.121(6) Uani 1 1 d . . .
H63A H 0.0726 0.5415 1.1671 0.145 Uiso 1 1 calc R . .
H63B H 0.0322 0.5454 1.2262 0.145 Uiso 1 1 calc R . .
C64 C 0.1414(13) 0.5157(6) 1.2583(13) 0.149(8) Uani 1 1 d . . .
H64A H 0.1196 0.4868 1.2486 0.178 Uiso 1 1 calc R . .
H64B H 0.1514 0.5216 1.3072 0.178 Uiso 1 1 calc R . .
C65 C 0.2204(10) 0.5193(5) 1.2399(11) 0.119(6) Uani 1 1 d . . .
H65A H 0.2599 0.4998 1.2691 0.142 Uiso 1 1 calc R . .
H65B H 0.2108 0.5106 1.1921 0.142 Uiso 1 1 calc R . .
C66 C 0.5635(7) 0.5909(4) 1.2522(5) 0.060(3) Uani 1 1 d . . .
C67 C 0.6425(10) 0.6135(5) 1.2809(8) 0.103(5) Uani 1 1 d . . .
H67A H 0.6823 0.5906 1.2844 0.123 Uiso 1 1 calc R . .
C68 C 0.6595(10) 0.6438(5) 1.2349(8) 0.109(5) Uani 1 1 d . . .
H68A H 0.6143 0.6634 1.2189 0.131 Uiso 1 1 calc R . .
H68B H 0.6650 0.6285 1.1949 0.131 Uiso 1 1 calc R . .
C69 C 0.7388(12) 0.6711(7) 1.2684(14) 0.158(9) Uani 1 1 d . . .
H69A H 0.7857 0.6536 1.2712 0.190 Uiso 1 1 calc R . .
H69B H 0.7395 0.6959 1.2395 0.190 Uiso 1 1 calc R . .
C70 C 0.7418(16) 0.6853(8) 1.3364(13) 0.184(12) Uani 1 1 d . . .
H70A H 0.7001 0.7067 1.3324 0.220 Uiso 1 1 calc R . .
H70B H 0.7934 0.6990 1.3580 0.220 Uiso 1 1 calc R . .
C71 C 0.7309(11) 0.6497(6) 1.3813(8) 0.126(7) Uani 1 1 d . . .
H71A H 0.7307 0.6614 1.4256 0.151 Uiso 1 1 calc R . .
H71B H 0.7759 0.6299 1.3896 0.151 Uiso 1 1 calc R . .
C72 C 0.6544(11) 0.6256(6) 1.3496(7) 0.119(6) Uani 1 1 d . . .
H72A H 0.6543 0.5999 1.3769 0.143 Uiso 1 1 calc R . .
H72B H 0.6096 0.6435 1.3517 0.143 Uiso 1 1 calc R . .
C73 C 0.3740(5) 0.4369(3) 1.1735(5) 0.059(3) Uani 1 1 d D . .
C74 C 0.3182(7) 0.4010(4) 1.1684(6) 0.080(4) Uani 0.689(14) 1 d PDU E 1
H74A H 0.3454 0.3741 1.1636 0.097 Uiso 0.689(14) 1 calc PR E 1
C75 C 0.2927(8) 0.3985(4) 1.2336(5) 0.064(5) Uani 0.689(14) 1 d PDU E 1
H75A H 0.3398 0.3958 1.2741 0.076 Uiso 0.689(14) 1 calc PR E 1
H75B H 0.2641 0.4245 1.2384 0.076 Uiso 0.689(14) 1 calc PR E 1
C76 C 0.2387(10) 0.3596(5) 1.2279(7) 0.108(8) Uani 0.689(14) 1 d PDU E 1
H76A H 0.2682 0.3336 1.2247 0.130 Uiso 0.689(14) 1 calc PR E 1
H76B H 0.2217 0.3575 1.2691 0.130 Uiso 0.689(14) 1 calc PR E 1
C77 C 0.1662(8) 0.3634(6) 1.1651(8) 0.110(9) Uani 0.689(14) 1 d PDU E 1
H77A H 0.1350 0.3884 1.1699 0.132 Uiso 0.689(14) 1 calc PR E 1
H77B H 0.1326 0.3381 1.1616 0.132 Uiso 0.689(14) 1 calc PR E 1
C78 C 0.1902(9) 0.3677(6) 1.1003(6) 0.109(8) Uani 0.689(14) 1 d PDU E 1
H78A H 0.1426 0.3712 1.0606 0.131 Uiso 0.689(14) 1 calc PR E 1
H78B H 0.2180 0.3418 1.0934 0.131 Uiso 0.689(14) 1 calc PR E 1
C79 C 0.2448(7) 0.4063(5) 1.1062(5) 0.082(6) Uani 0.689(14) 1 d PDU E 1
H79A H 0.2608 0.4088 1.0646 0.099 Uiso 0.689(14) 1 calc PR E 1
H79B H 0.2162 0.4324 1.1109 0.099 Uiso 0.689(14) 1 calc PR E 1
C74' C 0.3242(11) 0.3988(5) 1.1717(13) 0.080(4) Uani 0.311(14) 1 d PDU E 2
H74B H 0.3448 0.3842 1.2165 0.097 Uiso 0.311(14) 1 calc PR E 2
C75' C 0.2376(12) 0.4108(8) 1.162(2) 0.13(2) Uani 0.311(14) 1 d PDU E 2
H75C H 0.2146 0.4240 1.1167 0.158 Uiso 0.311(14) 1 calc PR E 2
H75D H 0.2349 0.4316 1.1969 0.158 Uiso 0.311(14) 1 calc PR E 2
C76' C 0.190(2) 0.3708(12) 1.167(3) 0.31(8) Uani 0.311(14) 1 d PDU E 2
H76C H 0.2124 0.3583 1.2133 0.377 Uiso 0.311(14) 1 calc PR E 2
H76D H 0.1347 0.3784 1.1610 0.377 Uiso 0.311(14) 1 calc PR E 2
C77' C 0.1950(17) 0.3385(10) 1.113(2) 0.116(19) Uani 0.311(14) 1 d PDU E 2
H77C H 0.1655 0.3126 1.1178 0.139 Uiso 0.311(14) 1 calc PR E 2
H77D H 0.1702 0.3504 1.0676 0.139 Uiso 0.311(14) 1 calc PR E 2
C78' C 0.2812(19) 0.3270(6) 1.1218(19) 0.094(15) Uani 0.311(14) 1 d PDU E 2
H78C H 0.2835 0.3066 1.0862 0.113 Uiso 0.311(14) 1 calc PR E 2
H78D H 0.3052 0.3136 1.1666 0.113 Uiso 0.311(14) 1 calc PR E 2
C79' C 0.3280(18) 0.3673(7) 1.1162(17) 0.120(19) Uani 0.311(14) 1 d PDU E 2
H79C H 0.3836 0.3599 1.1217 0.145 Uiso 0.311(14) 1 calc PR E 2
H79D H 0.3052 0.3803 1.0709 0.145 Uiso 0.311(14) 1 calc PR E 2
C80 C 0.5841(7) 0.4849(3) 1.3850(5) 0.058(3) Uani 1 1 d . . .
C81 C 0.6029(7) 0.5019(4) 1.4557(6) 0.074(4) Uani 1 1 d . . .
H81A H 0.5917 0.4793 1.4852 0.089 Uiso 1 1 calc R . .
C82 C 0.5571(9) 0.5395(4) 1.4613(6) 0.085(4) Uani 1 1 d . . .
H82A H 0.5002 0.5324 1.4456 0.102 Uiso 1 1 calc R . .
H82B H 0.5663 0.5619 1.4313 0.102 Uiso 1 1 calc R . .
C83 C 0.5801(12) 0.5567(5) 1.5368(7) 0.103(6) Uani 1 1 d . . .
H83A H 0.5474 0.5817 1.5384 0.124 Uiso 1 1 calc R . .
H83B H 0.5688 0.5347 1.5666 0.124 Uiso 1 1 calc R . .
C84 C 0.6626(11) 0.5681(6) 1.5616(8) 0.114(6) Uani 1 1 d . . .
H84A H 0.6751 0.5802 1.6078 0.137 Uiso 1 1 calc R . .
H84B H 0.6747 0.5896 1.5315 0.137 Uiso 1 1 calc R . .
C85 C 0.7120(12) 0.5283(6) 1.5630(8) 0.135(7) Uani 1 1 d . . .
H85A H 0.6977 0.5058 1.5904 0.162 Uiso 1 1 calc R . .
H85B H 0.7690 0.5346 1.5825 0.162 Uiso 1 1 calc R . .
C86 C 0.6913(10) 0.5139(6) 1.4842(7) 0.116(6) Uani 1 1 d . . .
H86A H 0.7032 0.5373 1.4571 0.139 Uiso 1 1 calc R . .
H86B H 0.7243 0.4894 1.4807 0.139 Uiso 1 1 calc R . .
C87 C 0.7898(5) 0.4968(3) 1.2863(5) 0.056(3) Uani 1 1 d D . .
C88 C 0.8415(8) 0.5325(4) 1.3233(7) 0.073(9) Uani 0.586(14) 1 d PDU F 1
H88A H 0.8067 0.5540 1.3352 0.088 Uiso 0.586(14) 1 calc PR F 1
C89 C 0.8820(11) 0.5537(6) 1.2762(7) 0.092(8) Uani 0.586(14) 1 d PDU F 1
H89A H 0.8414 0.5653 1.2360 0.110 Uiso 0.586(14) 1 calc PR F 1
H89B H 0.9129 0.5324 1.2602 0.110 Uiso 0.586(14) 1 calc PR F 1
C90 C 0.9369(12) 0.5895(6) 1.3129(10) 0.122(11) Uani 0.586(14) 1 d PDU F 1
H90A H 0.9059 0.6117 1.3269 0.146 Uiso 0.586(14) 1 calc PR F 1
H90B H 0.9633 0.6024 1.2820 0.146 Uiso 0.586(14) 1 calc PR F 1
C91 C 0.9992(10) 0.5713(8) 1.3760(11) 0.135(12) Uani 0.586(14) 1 d PDU F 1
H91A H 1.0295 0.5487 1.3622 0.162 Uiso 0.586(14) 1 calc PR F 1
H91B H 1.0364 0.5938 1.3991 0.162 Uiso 0.586(14) 1 calc PR F 1
C92 C 0.9567(14) 0.5533(8) 1.4246(8) 0.166(15) Uani 0.586(14) 1 d PDU F 1
H92A H 0.9262 0.5759 1.4381 0.199 Uiso 0.586(14) 1 calc PR F 1
H92B H 0.9960 0.5424 1.4662 0.199 Uiso 0.586(14) 1 calc PR F 1
C93 C 0.9007(13) 0.5173(7) 1.3893(7) 0.141(12) Uani 0.586(14) 1 d PDU F 1
H93A H 0.9320 0.4937 1.3794 0.169 Uiso 0.586(14) 1 calc PR F 1
H93B H 0.8721 0.5066 1.4201 0.169 Uiso 0.586(14) 1 calc PR F 1
C88' C 0.8355(9) 0.5365(5) 1.3082(9) 0.076(13) Uani 0.414(14) 1 d PDU F 2
H88B H 0.8035 0.5599 1.2806 0.091 Uiso 0.414(14) 1 calc PR F 2
C89' C 0.9147(8) 0.5368(6) 1.2945(9) 0.049(6) Uani 0.414(14) 1 d PDU F 2
H89C H 0.9355 0.5660 1.2992 0.059 Uiso 0.414(14) 1 calc PR F 2
H89D H 0.9070 0.5276 1.2471 0.059 Uiso 0.414(14) 1 calc PR F 2
C90' C 0.9752(12) 0.5079(9) 1.3429(12) 0.101(12) Uani 0.414(14) 1 d PDU F 2
H90C H 1.0267 0.5105 1.3343 0.121 Uiso 0.414(14) 1 calc PR F 2
H90D H 0.9576 0.4781 1.3349 0.121 Uiso 0.414(14) 1 calc PR F 2
C91' C 0.9842(13) 0.5201(11) 1.4171(11) 0.134(17) Uani 0.414(14) 1 d PDU F 2
H91C H 1.0027 0.5497 1.4255 0.161 Uiso 0.414(14) 1 calc PR F 2
H91D H 1.0235 0.5016 1.4485 0.161 Uiso 0.414(14) 1 calc PR F 2
C92' C 0.9030(18) 0.5154(10) 1.4294(10) 0.15(2) Uani 0.414(14) 1 d PDU F 2
H92C H 0.8836 0.4860 1.4193 0.185 Uiso 0.414(14) 1 calc PR F 2
H92D H 0.9082 0.5215 1.4774 0.185 Uiso 0.414(14) 1 calc PR F 2
C93' C 0.8444(11) 0.5464(7) 1.3827(9) 0.079(9) Uani 0.414(14) 1 d PDU F 2
H93C H 0.7924 0.5440 1.3906 0.095 Uiso 0.414(14) 1 calc PR F 2
H93D H 0.8636 0.5757 1.3933 0.095 Uiso 0.414(14) 1 calc PR F 2
Fe1 Fe 0.18892(9) 0.69398(4) 0.73153(7) 0.0488(4) Uani 1 1 d . . .
Fe2 Fe 0.21583(9) 0.59250(4) 0.77128(7) 0.0495(4) Uani 1 1 d . . .
Fe3 Fe 0.26331(9) 0.66961(4) 0.89181(7) 0.0490(4) Uani 1 1 d . . .
Fe4 Fe 0.40589(10) 0.60435(5) 0.86770(7) 0.0524(4) Uani 1 1 d . . .
Fe5 Fe 0.39993(9) 0.64522(4) 1.01635(7) 0.0504(4) Uani 1 1 d . . .
Fe6 Fe 0.49883(9) 0.55206(4) 1.01508(7) 0.0462(4) Uani 1 1 d . . .
Fe7 Fe 0.41867(9) 0.58529(5) 1.13684(7) 0.0520(4) Uani 1 1 d . . .
Fe8 Fe 0.49159(9) 0.48441(4) 1.12314(7) 0.0461(4) Uani 1 1 d . . .
Fe9 Fe 0.47031(9) 0.50903(5) 1.24906(7) 0.0518(4) Uani 1 1 d . . .
Fe10 Fe 0.63790(9) 0.45023(4) 1.27109(7) 0.0480(4) Uani 1 1 d . . .
N1 N 0.6167(5) 0.5762(3) 1.0280(4) 0.051(2) Uani 1 1 d . A .
N2 N 0.2595(5) 0.7357(2) 1.1315(4) 0.052(2) Uani 1 1 d . . .
O1 O 0.2272(4) 0.65235(19) 0.7984(3) 0.0470(16) Uani 1 1 d . A .
O2 O 0.3257(4) 0.5784(2) 0.7975(3) 0.0502(16) Uani 1 1 d . . .
O3 O 0.3565(4) 0.63376(18) 0.9207(3) 0.0457(15) Uani 1 1 d . A .
O4 O 0.4615(4) 0.55992(19) 0.9187(3) 0.0437(15) Uani 1 1 d . . .
O5 O 0.4358(4) 0.5889(2) 1.0486(3) 0.0516(17) Uani 1 1 d . A .
O6 O 0.4327(4) 0.5279(2) 1.1541(3) 0.0476(16) Uani 1 1 d . A .
O7 O 0.5464(4) 0.4751(2) 1.2181(3) 0.0472(16) Uani 1 1 d . A .
O8 O 0.5613(4) 0.52991(19) 1.1070(3) 0.0436(15) Uani 1 1 d . A .
O9 O 0.5651(4) 0.50088(19) 0.9797(3) 0.0440(15) Uani 1 1 d . . .
O10 O 0.7684(6) 0.5897(3) 1.1167(5) 0.098(3) Uani 1 1 d . . .
O11 O 0.3147(4) 0.6874(2) 0.9898(3) 0.0531(17) Uani 1 1 d . A .
O12 O 0.3748(5) 0.6431(2) 1.1030(3) 0.061(2) Uani 1 1 d . A .
O13 O 0.1475(4) 0.7005(2) 1.0905(4) 0.0599(19) Uani 1 1 d . . .
O14 O 0.1485(4) 0.7566(2) 1.1572(3) 0.0548(17) Uani 1 1 d . . .
O15 O 0.0843(5) 0.6682(2) 0.6880(4) 0.075(2) Uani 1 1 d . A .
O16 O 0.0958(4) 0.6028(2) 0.7321(4) 0.0611(19) Uani 1 1 d . A .
O17 O 0.2311(5) 0.6684(2) 0.6596(3) 0.066(2) Uani 1 1 d . A .
O18 O 0.2275(5) 0.5992(2) 0.6751(3) 0.0584(19) Uani 1 1 d . A .
O19 O 0.1351(5) 0.7317(2) 0.7828(4) 0.072(2) Uani 1 1 d . A .
O20 O 0.1725(5) 0.7083(3) 0.8907(4) 0.068(2) Uani 1 1 d . A .
O21 O 0.2898(5) 0.7290(2) 0.7588(4) 0.066(2) Uani 1 1 d . A .
O22 O 0.3232(5) 0.7206(2) 0.8712(4) 0.063(2) Uani 1 1 d . A .
O23 O 0.2004(5) 0.5724(2) 0.8584(4) 0.0602(19) Uani 1 1 d . A .
O24 O 0.1970(5) 0.6256(3) 0.9258(4) 0.065(2) Uani 1 1 d . A .
O25 O 0.4564(4) 0.6366(2) 0.8106(4) 0.0584(18) Uani 1 1 d . A .
O26 O 0.4075(4) 0.6049(2) 0.7078(3) 0.0518(17) Uani 1 1 d . . .
O29 O 0.3319(4) 0.5861(2) 1.1819(4) 0.0610(19) Uani 1 1 d . A .
O30 O 0.3872(4) 0.5433(2) 1.2718(3) 0.0555(18) Uani 1 1 d . A .
O31 O 0.5122(5) 0.6082(2) 1.2021(4) 0.063(2) Uani 1 1 d . A .
O32 O 0.5535(4) 0.5572(2) 1.2786(3) 0.0584(18) Uani 1 1 d . A .
O33 O 0.4009(4) 0.4424(2) 1.1232(3) 0.0564(18) Uani 1 1 d . A .
O34 O 0.3932(5) 0.4590(2) 1.2261(4) 0.0597(19) Uani 1 1 d . A .
O35 O 0.5117(5) 0.4905(2) 1.3458(3) 0.0585(19) Uani 1 1 d . A .
O36 O 0.6342(4) 0.4670(2) 1.3652(3) 0.0555(18) Uani 1 1 d . A .
O37 O 0.7202(4) 0.4949(2) 1.2899(3) 0.0554(18) Uani 1 1 d . A .
O38 O 0.8207(4) 0.4677(2) 1.2608(4) 0.0579(18) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O8 C1 C3 109.3(8) . .
O8 C1 H1A 109.8 . .
C3 C1 H1A 109.8 . .
O8 C1 H1B 109.8 . .
C3 C1 H1B 109.8 . .
H1A C1 H1B 108.3 . .
O9 C2 C3 108.1(8) . .
O9 C2 H2A 110.1 . .
C3 C2 H2A 110.1 . .
O9 C2 H2B 110.1 . .
C3 C2 H2B 110.1 . .
H2A C2 H2B 108.4 . .
N1 C3 C2 108.7(9) . .
N1 C3 C1 105.0(9) . .
C2 C3 C1 110.2(9) . .
N1 C3 C4 112.5(9) . .
C2 C3 C4 110.1(9) . .
C1 C3 C4 110.1(9) . .
O10 C4 C3 108.1(10) . .
O10 C4 H4A 110.1 . .
C3 C4 H4A 110.1 . .
O10 C4 H4B 110.1 . .
C3 C4 H4B 110.1 . .
H4A C4 H4B 108.4 . .
O11 C5 C7 108.5(9) . .
O11 C5 H5A 110.0 . .
C7 C5 H5A 110.0 . .
O11 C5 H5B 110.0 . .
C7 C5 H5B 110.0 . .
H5A C5 H5B 108.4 . .
O12 C6 C7 112.0(9) . .
O12 C6 H6A 109.2 . .
C7 C6 H6A 109.2 . .
O12 C6 H6B 109.2 . .
C7 C6 H6B 109.2 . .
H6A C6 H6B 107.9 . .
N2 C7 C8 98.5(9) . .
N2 C7 C5 109.1(8) . .
C8 C7 C5 112.5(9) . .
N2 C7 C6 109.6(8) . .
C8 C7 C6 113.7(10) . .
C5 C7 C6 112.5(10) . .
O13 C8 C7 109.1(8) . .
O13 C8 H8A 109.9 . .
C7 C8 H8A 109.9 . .
O13 C8 H8B 109.9 . .
C7 C8 H8B 109.9 . .
H8A C8 H8B 108.3 . .
O14 C9 N2 129.1(9) . .
O14 C9 O13 119.2(10) . .
N2 C9 O13 111.6(10) . .
O15 C10 O16 120.0(9) . .
O15 C10 C11 119.5(12) . .
O16 C10 C11 116.2(13) . .
O15 C10 C11' 122.4(10) . .
O16 C10 C11' 115.1(9) . .
C11 C10 C11' 36.4(9) . .
C10 C11 C16 118.7(9) . .
C10 C11 C12 117.9(9) . .
C16 C11 C12 119.1(7) . .
C10 C11 H11B 96.9 . .
C16 C11 H11B 97.0 . .
C12 C11 H11B 96.9 . .
C11 C12 C13 113.6(10) . .
C11 C12 H12A 108.8 . .
C13 C12 H12A 108.8 . .
C11 C12 H12B 108.9 . .
C13 C12 H12B 108.8 . .
H12A C12 H12B 107.7 . .
C12 C13 C14 109.9(10) . .
C12 C13 H13A 109.6 . .
C14 C13 H13A 109.7 . .
C12 C13 H13B 109.8 . .
C14 C13 H13B 109.7 . .
H13A C13 H13B 108.2 . .
C13 C14 C15 109.7(10) . .
C13 C14 H14A 109.7 . .
C15 C14 H14A 109.6 . .
C13 C14 H14B 109.7 . .
C15 C14 H14B 109.8 . .
H14A C14 H14B 108.2 . .
C16 C15 C14 110.4(10) . .
C16 C15 H15A 109.6 . .
C14 C15 H15A 109.6 . .
C16 C15 H15B 109.5 . .
C14 C15 H15B 109.7 . .
H15A C15 H15B 108.1 . .
C11 C16 C15 114.2(10) . .
C11 C16 H16A 108.7 . .
C15 C16 H16A 108.6 . .
C11 C16 H16B 108.7 . .
C15 C16 H16B 108.8 . .
H16A C16 H16B 107.6 . .
C10 C11' C12' 111.0(8) . .
C10 C11' C16' 110.1(7) . .
C12' C11' C16' 110.3(7) . .
C10 C11' H11A 108.5 . .
C12' C11' H11A 108.4 . .
C16' C11' H11A 108.5 . .
C11' C12' C13' 109.8(8) . .
C11' C12' H12C 109.7 . .
C13' C12' H12C 109.7 . .
C11' C12' H12D 109.7 . .
C13' C12' H12D 109.7 . .
H12C C12' H12D 108.2 . .
C12' C13' C14' 110.3(9) . .
C12' C13' H13C 109.6 . .
C14' C13' H13C 109.6 . .
C12' C13' H13D 109.6 . .
C14' C13' H13D 109.6 . .
H13C C13' H13D 108.1 . .
C13' C14' C15' 109.7(9) . .
C13' C14' H14C 109.7 . .
C15' C14' H14C 109.7 . .
C13' C14' H14D 109.7 . .
C15' C14' H14D 109.7 . .
H14C C14' H14D 108.2 . .
C16' C15' C14' 110.5(8) . .
C16' C15' H15C 109.5 . .
C14' C15' H15C 109.5 . .
C16' C15' H15D 109.6 . .
C14' C15' H15D 109.5 . .
H15C C15' H15D 108.1 . .
C15' C16' C11' 110.6(7) . .
C15' C16' H16C 109.5 . .
C11' C16' H16C 109.5 . .
C15' C16' H16D 109.5 . .
C11' C16' H16D 109.5 . .
H16C C16' H16D 108.1 . .
O18 C17 O17 123.4(10) . .
O18 C17 C18 118.8(9) . .
O17 C17 C18 117.8(9) . .
C23 C18 C17 112.2(12) . .
C23 C18 C19 112.1(12) . .
C17 C18 C19 110.6(9) . .
C23 C18 H18A 107.2 . .
C17 C18 H18A 107.2 . .
C19 C18 H18A 107.2 . .
C20 C19 C18 110.8(11) . .
C20 C19 H19A 109.5 . .
C18 C19 H19A 109.5 . .
C20 C19 H19B 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 108.1 . .
C21 C20 C19 113.1(14) . .
C21 C20 H20A 109.0 . .
C19 C20 H20A 108.9 . .
C21 C20 H20B 109.0 . .
C19 C20 H20B 108.9 . .
H20A C20 H20B 107.8 . .
C20 C21 C22 114.6(14) . .
C20 C21 H21A 108.6 . .
C22 C21 H21A 108.6 . .
C20 C21 H21B 108.6 . .
C22 C21 H21B 108.6 . .
H21A C21 H21B 107.6 . .
C21 C22 C23 113.1(14) . .
C21 C22 H22A 109.0 . .
C23 C22 H22A 109.0 . .
C21 C22 H22B 109.0 . .
C23 C22 H22B 109.0 . .
H22A C22 H22B 107.8 . .
C18 C23 C22 113.4(15) . .
C18 C23 H23A 108.9 . .
C22 C23 H23A 108.9 . .
C18 C23 H23B 108.9 . .
C22 C23 H23B 108.9 . .
H23A C23 H23B 107.7 . .
O20 C24 O19 124.7(8) . .
O20 C24 C25 114.2(9) . .
O19 C24 C25 120.5(10) . .
O20 C24 C25' 124.1(11) . .
O19 C24 C25' 110.9(12) . .
C25 C24 C25' 16.7(13) . .
C24 C25 C30 112.1(8) . .
C24 C25 C26 109.8(8) . .
C30 C25 C26 110.7(9) . .
C24 C25 H25A 108.0 . .
C30 C25 H25A 108.0 . .
C26 C25 H25A 108.0 . .
C25 C26 C27 110.4(9) . .
C25 C26 H26A 109.6 . .
C27 C26 H26A 109.5 . .
C25 C26 H26B 109.6 . .
C27 C26 H26B 109.6 . .
H26A C26 H26B 108.1 . .
C26 C27 C28 108.7(9) . .
C26 C27 H27A 110.0 . .
C28 C27 H27A 109.9 . .
C26 C27 H27B 109.9 . .
C28 C27 H27B 110.0 . .
H27A C27 H27B 108.3 . .
C29 C28 C27 109.2(9) . .
C29 C28 H28A 109.8 . .
C27 C28 H28A 109.8 . .
C29 C28 H28B 109.9 . .
C27 C28 H28B 109.9 . .
H28A C28 H28B 108.3 . .
C28 C29 C30 109.0(9) . .
C28 C29 H29A 109.9 . .
C30 C29 H29A 109.9 . .
C28 C29 H29B 109.9 . .
C30 C29 H29B 109.8 . .
H29A C29 H29B 108.3 . .
C25 C30 C29 110.6(8) . .
C25 C30 H30A 109.5 . .
C29 C30 H30A 109.6 . .
C25 C30 H30B 109.6 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 108.1 . .
C24 C25' C30' 110.3(10) . .
C24 C25' C26' 109.2(10) . .
C30' C25' C26' 111.0(10) . .
C24 C25' H25B 108.7 . .
C30' C25' H25B 108.8 . .
C26' C25' H25B 108.9 . .
C27' C26' C25' 111.0(10) . .
C27' C26' H26C 109.5 . .
C25' C26' H26C 109.4 . .
C27' C26' H26D 109.3 . .
C25' C26' H26D 109.6 . .
H26C C26' H26D 108.0 . .
C26' C27' C28' 109.5(10) . .
C26' C27' H27C 109.9 . .
C28' C27' H27C 109.8 . .
C26' C27' H27D 109.6 . .
C28' C27' H27D 109.8 . .
H27C C27' H27D 108.2 . .
C29' C28' C27' 108.5(10) . .
C29' C28' H28C 109.9 . .
C27' C28' H28C 109.9 . .
C29' C28' H28D 110.2 . .
C27' C28' H28D 110.0 . .
H28C C28' H28D 108.4 . .
C28' C29' C30' 109.2(10) . .
C28' C29' H29C 109.8 . .
C30' C29' H29C 109.9 . .
C28' C29' H29D 110.0 . .
C30' C29' H29D 109.7 . .
H29C C29' H29D 108.3 . .
C25' C30' C29' 110.9(10) . .
C25' C30' H30C 109.5 . .
C29' C30' H30C 109.6 . .
C25' C30' H30D 109.5 . .
C29' C30' H30D 109.3 . .
H30C C30' H30D 108.0 . .
O22 C31 O21 125.2(10) . .
O22 C31 C32 115.7(10) . .
O21 C31 C32 119.0(9) . .
C37 C32 C33 112.5(10) . .
C37 C32 C31 112.2(9) . .
C33 C32 C31 107.6(9) . .
C37 C32 H32A 108.2 . .
C33 C32 H32A 108.1 . .
C31 C32 H32A 108.1 . .
C34 C33 C32 109.6(11) . .
C34 C33 H33A 109.7 . .
C32 C33 H33A 109.8 . .
C34 C33 H33B 109.8 . .
C32 C33 H33B 109.8 . .
H33A C33 H33B 108.2 . .
C35 C34 C33 111.8(11) . .
C35 C34 H34A 109.3 . .
C33 C34 H34A 109.3 . .
C35 C34 H34B 109.3 . .
C33 C34 H34B 109.3 . .
H34A C34 H34B 107.9 . .
C34 C35 C36 113.9(12) . .
C34 C35 H35A 108.8 . .
C36 C35 H35A 108.8 . .
C34 C35 H35B 108.8 . .
C36 C35 H35B 108.8 . .
H35A C35 H35B 107.7 . .
C37 C36 C35 109.9(14) . .
C37 C36 H36A 109.7 . .
C35 C36 H36A 109.7 . .
C37 C36 H36B 109.7 . .
C35 C36 H36B 109.7 . .
H36A C36 H36B 108.2 . .
C32 C37 C36 111.5(11) . .
C32 C37 H37A 109.3 . .
C36 C37 H37A 109.3 . .
C32 C37 H37B 109.3 . .
C36 C37 H37B 109.4 . .
H37A C37 H37B 108.0 . .
O24 C38 O23 120.1(8) . .
O24 C38 C39' 120.4(10) . .
O23 C38 C39' 118.8(10) . .
O24 C38 C39 129.2(9) . .
O23 C38 C39 108.6(9) . .
C39' C38 C39 25.1(9) . .
C38 C39 C44 112.4(8) . .
C38 C39 C40 109.8(8) . .
C44 C39 C40 110.3(7) . .
C38 C39 H39A 108.1 . .
C44 C39 H39A 108.1 . .
C40 C39 H39A 108.1 . .
C41 C40 C39 109.7(8) . .
C41 C40 H40A 109.7 . .
C39 C40 H40A 109.7 . .
C41 C40 H40B 109.7 . .
C39 C40 H40B 109.7 . .
H40A C40 H40B 108.2 . .
C40 C41 C42 109.9(9) . .
C40 C41 H41A 109.7 . .
C42 C41 H41A 109.7 . .
C40 C41 H41B 109.7 . .
C42 C41 H41B 109.7 . .
H41A C41 H41B 108.2 . .
C43 C42 C41 109.4(9) . .
C43 C42 H42A 109.8 . .
C41 C42 H42A 109.8 . .
C43 C42 H42B 109.8 . .
C41 C42 H42B 109.8 . .
H42A C42 H42B 108.2 . .
C42 C43 C44 109.1(9) . .
C42 C43 H43A 109.9 . .
C44 C43 H43A 109.9 . .
C42 C43 H43B 109.9 . .
C44 C43 H43B 109.8 . .
H43A C43 H43B 108.3 . .
C39 C44 C43 109.6(8) . .
C39 C44 H44A 109.8 . .
C43 C44 H44A 109.8 . .
C39 C44 H44B 109.8 . .
C43 C44 H44B 109.7 . .
H44A C44 H44B 108.2 . .
C38 C39' C44' 113.0(9) . .
C38 C39' C40' 111.7(9) . .
C44' C39' C40' 111.2(10) . .
C38 C39' H39B 106.8 . .
C44' C39' H39B 106.8 . .
C40' C39' H39B 106.8 . .
C39' C40' C41' 110.6(9) . .
C39' C40' H40C 109.5 . .
C41' C40' H40C 109.5 . .
C39' C40' H40D 109.5 . .
C41' C40' H40D 109.5 . .
H40C C40' H40D 108.1 . .
C42' C41' C40' 110.0(10) . .
C42' C41' H41C 109.6 . .
C40' C41' H41C 109.6 . .
C42' C41' H41D 109.6 . .
C40' C41' H41D 109.7 . .
H41C C41' H41D 108.2 . .
C41' C42' C43' 110.0(10) . .
C41' C42' H42C 109.7 . .
C43' C42' H42C 109.7 . .
C41' C42' H42D 109.7 . .
C43' C42' H42D 109.7 . .
H42C C42' H42D 108.2 . .
C42' C43' C44' 109.6(9) . .
C42' C43' H43C 109.7 . .
C44' C43' H43C 109.8 . .
C42' C43' H43D 109.8 . .
C44' C43' H43D 109.7 . .
H43C C43' H43D 108.2 . .
C39' C44' C43' 110.4(9) . .
C39' C44' H44C 109.6 . .
C43' C44' H44C 109.6 . .
C39' C44' H44D 109.6 . .
C43' C44' H44D 109.6 . .
H44C C44' H44D 108.1 . .
O26 C45 O25 124.7(7) . .
O26 C45 C46 119.9(8) . .
O25 C45 C46 114.5(9) . .
O26 C45 C46' 115.6(8) . .
O25 C45 C46' 116.6(8) . .
C46 C45 C46' 28.7(9) . .
C45 C46 C51 111.5(8) . .
C45 C46 C47 109.1(8) . .
C51 C46 C47 110.8(8) . .
C45 C46 H46A 108.5 . .
C51 C46 H46A 108.5 . .
C47 C46 H46A 108.5 . .
C48 C47 C46 110.6(8) . .
C48 C47 H47A 109.5 . .
C46 C47 H47A 109.5 . .
C48 C47 H47B 109.5 . .
C46 C47 H47B 109.5 . .
H47A C47 H47B 108.1 . .
C49 C48 C47 110.5(9) . .
C49 C48 H48A 109.6 . .
C47 C48 H48A 109.6 . .
C49 C48 H48B 109.6 . .
C47 C48 H48B 109.6 . .
H48A C48 H48B 108.1 . .
C48 C49 C50 110.5(9) . .
C48 C49 H49A 109.6 . .
C50 C49 H49A 109.6 . .
C48 C49 H49B 109.6 . .
C50 C49 H49B 109.6 . .
H49A C49 H49B 108.1 . .
C49 C50 C51 110.2(9) . .
C49 C50 H50A 109.6 . .
C51 C50 H50A 109.6 . .
C49 C50 H50B 109.6 . .
C51 C50 H50B 109.6 . .
H50A C50 H50B 108.1 . .
C46 C51 C50 110.6(8) . .
C46 C51 H51A 109.5 . .
C50 C51 H51A 109.5 . .
C46 C51 H51B 109.5 . .
C50 C51 H51B 109.5 . .
H51A C51 H51B 108.1 . .
C45 C46' C51' 109.8(9) . .
C45 C46' C47' 110.4(9) . .
C51' C46' C47' 110.9(9) . .
C45 C46' H46B 108.6 . .
C51' C46' H46B 108.6 . .
C47' C46' H46B 108.6 . .
C48' C47' C46' 111.6(9) . .
C48' C47' H47C 109.3 . .
C46' C47' H47C 109.3 . .
C48' C47' H47D 109.3 . .
C46' C47' H47D 109.3 . .
H47C C47' H47D 108.0 . .
C47' C48' C49' 111.0(9) . .
C47' C48' H48C 109.4 . .
C49' C48' H48C 109.4 . .
C47' C48' H48D 109.4 . .
C49' C48' H48D 109.4 . .
H48C C48' H48D 108.0 . .
C48' C49' C50' 109.7(9) . .
C48' C49' H49C 109.7 . .
C50' C49' H49C 109.7 . .
C48' C49' H49D 109.7 . .
C50' C49' H49D 109.7 . .
H49C C49' H49D 108.2 . .
C51' C50' C49' 110.3(10) . .
C51' C50' H50C 109.6 . .
C49' C50' H50C 109.6 . .
C51' C50' H50D 109.6 . .
C49' C50' H50D 109.6 . .
H50C C50' H50D 108.1 . .
C50' C51' C46' 111.0(9) . .
C50' C51' H51C 109.4 . .
C46' C51' H51C 109.5 . .
C50' C51' H51D 109.4 . .
C46' C51' H51D 109.4 . .
H51C C51' H51D 108.0 . .
C52 O27 Fe5 115.4(8) . .
O27 C52 O28 127.2(12) . .
O27 C52 C53 112.5(11) . .
O28 C52 C53 120.3(11) . .
C52 C53 C54 110.4(8) . .
C52 C53 C58 110.8(9) . .
C54 C53 C58 109.1(8) . .
C52 C53 H53A 108.8 . .
C54 C53 H53A 108.7 . .
C58 C53 H53A 108.8 . .
C53 C54 C55 109.4(8) . .
C53 C54 H54A 109.7 . .
C55 C54 H54A 109.7 . .
C53 C54 H54B 109.9 . .
C55 C54 H54B 109.9 . .
H54A C54 H54B 108.3 . .
C56 C55 C54 109.9(8) . .
C56 C55 H55A 109.7 . .
C54 C55 H55A 109.6 . .
C56 C55 H55B 109.7 . .
C54 C55 H55B 109.7 . .
H55A C55 H55B 108.2 . .
C57 C56 C55 110.6(8) . .
C57 C56 H56A 109.5 . .
C55 C56 H56A 109.5 . .
C57 C56 H56B 109.5 . .
C55 C56 H56B 109.6 . .
H56A C56 H56B 108.1 . .
C56 C57 C58 110.6(8) . .
C56 C57 H57A 109.5 . .
C58 C57 H57A 109.5 . .
C56 C57 H57B 109.5 . .
C58 C57 H57B 109.5 . .
H57A C57 H57B 108.1 . .
C57 C58 C53 109.3(8) . .
C57 C58 H58A 109.8 . .
C53 C58 H58A 109.8 . .
C57 C58 H58B 109.8 . .
C53 C58 H58B 109.8 . .
H58A C58 H58B 108.2 . .
C52' O28' Fe5 93(4) . .
C52' O28' Fe4 162(7) . .
Fe5 O28' Fe4 100(4) . .
C52' O27' Fe5 81(4) . .
O27' C52' O28' 126(3) . .
O27' C52' C53' 99(6) . .
O28' C52' C53' 134(6) . .
C52' C53' C54' 110.5(14) . .
C52' C53' C58' 110.4(14) . .
C54' C53' C58' 109.8(10) . .
C52' C53' H53B 107.9 . .
C54' C53' H53B 109.3 . .
C58' C53' H53B 108.8 . .
C55' C54' C53' 109.8(10) . .
C55' C54' H54C 109.9 . .
C53' C54' H54C 109.6 . .
C55' C54' H54D 108.9 . .
C53' C54' H54D 110.4 . .
H54C C54' H54D 108.2 . .
C54' C55' C56' 109.7(10) . .
C54' C55' H55C 110.3 . .
C56' C55' H55C 109.8 . .
C54' C55' H55D 108.9 . .
C56' C55' H55D 109.9 . .
H55C C55' H55D 108.2 . .
C57' C56' C55' 109.7(10) . .
C57' C56' H56C 109.1 . .
C55' C56' H56C 109.5 . .
C57' C56' H56D 110.4 . .
C55' C56' H56D 109.9 . .
H56C C56' H56D 108.2 . .
C56' C57' C58' 109.7(10) . .
C56' C57' H57C 109.6 . .
C58' C57' H57C 110.0 . .
C56' C57' H57D 110.4 . .
C58' C57' H57D 108.9 . .
H57C C57' H57D 108.2 . .
C53' C58' C57' 109.7(10) . .
C53' C58' H58C 109.8 . .
C57' C58' H58C 110.3 . .
C53' C58' H58D 109.9 . .
C57' C58' H58D 108.9 . .
H58C C58' H58D 108.2 . .
O29 C59 O30 124.3(10) . .
O29 C59 C60 117.6(10) . .
O30 C59 C60 118.0(10) . .
C65 C60 C59 110.0(11) . .
C65 C60 C61 113.6(12) . .
C59 C60 C61 114.7(10) . .
C65 C60 H60A 105.9 . .
C59 C60 H60A 105.9 . .
C61 C60 H60A 105.9 . .
C60 C61 C62 111.7(11) . .
C60 C61 H61A 109.3 . .
C62 C61 H61A 109.3 . .
C60 C61 H61B 109.3 . .
C62 C61 H61B 109.3 . .
H61A C61 H61B 107.9 . .
C63 C62 C61 109.4(13) . .
C63 C62 H62A 109.8 . .
C61 C62 H62A 109.8 . .
C63 C62 H62B 109.8 . .
C61 C62 H62B 109.8 . .
H62A C62 H62B 108.2 . .
C62 C63 C64 111.1(16) . .
C62 C63 H63A 109.4 . .
C64 C63 H63A 109.4 . .
C62 C63 H63B 109.4 . .
C64 C63 H63B 109.4 . .
H63A C63 H63B 108.0 . .
C63 C64 C65 108.6(15) . .
C63 C64 H64A 110.0 . .
C65 C64 H64A 110.0 . .
C63 C64 H64B 109.9 . .
C65 C64 H64B 110.0 . .
H64A C64 H64B 108.4 . .
C60 C65 C64 111.6(14) . .
C60 C65 H65A 109.3 . .
C64 C65 H65A 109.3 . .
C60 C65 H65B 109.3 . .
C64 C65 H65B 109.3 . .
H65A C65 H65B 108.0 . .
O32 C66 O31 124.4(10) . .
O32 C66 C67 118.1(11) . .
O31 C66 C67 117.5(12) . .
C72 C67 C68 118.7(14) . .
C72 C67 C66 110.6(13) . .
C68 C67 C66 114.1(13) . .
C72 C67 H67A 103.8 . .
C68 C67 H67A 103.8 . .
C66 C67 H67A 103.8 . .
C67 C68 C69 113.8(14) . .
C67 C68 H68A 108.8 . .
C69 C68 H68A 108.8 . .
C67 C68 H68B 108.8 . .
C69 C68 H68B 108.8 . .
H68A C68 H68B 107.7 . .
C70 C69 C68 110.3(18) . .
C70 C69 H69A 109.6 . .
C68 C69 H69A 109.6 . .
C70 C69 H69B 109.7 . .
C68 C69 H69B 109.6 . .
H69A C69 H69B 108.1 . .
C69 C70 C71 113(2) . .
C69 C70 H70A 109.0 . .
C71 C70 H70A 109.0 . .
C69 C70 H70B 109.1 . .
C71 C70 H70B 109.0 . .
H70A C70 H70B 107.8 . .
C70 C71 C72 112.1(15) . .
C70 C71 H71A 109.3 . .
C72 C71 H71A 109.2 . .
C70 C71 H71B 109.1 . .
C72 C71 H71B 109.2 . .
H71A C71 H71B 107.9 . .
C67 C72 C71 113.8(14) . .
C67 C72 H72A 108.8 . .
C71 C72 H72A 108.8 . .
C67 C72 H72B 108.8 . .
C71 C72 H72B 108.8 . .
H72A C72 H72B 107.7 . .
O34 C73 O33 124.1(8) . .
O34 C73 C74' 118.4(11) . .
O33 C73 C74' 117.1(11) . .
O34 C73 C74 119.0(8) . .
O33 C73 C74 116.8(9) . .
C74' C73 C74 4.9(13) . .
C73 C74 C79 110.7(8) . .
C73 C74 C75 110.1(8) . .
C79 C74 C75 109.4(8) . .
C73 C74 H74A 108.8 . .
C79 C74 H74A 108.9 . .
C75 C74 H74A 108.8 . .
C76 C75 C74 108.5(7) . .
C76 C75 H75A 110.0 . .
C74 C75 H75A 110.0 . .
C76 C75 H75B 110.0 . .
C74 C75 H75B 110.0 . .
H75A C75 H75B 108.4 . .
C77 C76 C75 110.2(8) . .
C77 C76 H76A 109.6 . .
C75 C76 H76A 109.6 . .
C77 C76 H76B 109.6 . .
C75 C76 H76B 109.6 . .
H76A C76 H76B 108.1 . .
C76 C77 C78 111.2(9) . .
C76 C77 H77A 109.4 . .
C78 C77 H77A 109.4 . .
C76 C77 H77B 109.4 . .
C78 C77 H77B 109.4 . .
H77A C77 H77B 108.0 . .
C77 C78 C79 109.8(8) . .
C77 C78 H78A 109.7 . .
C79 C78 H78A 109.7 . .
C77 C78 H78B 109.7 . .
C79 C78 H78B 109.7 . .
H78A C78 H78B 108.2 . .
C74 C79 C78 109.5(8) . .
C74 C79 H79A 109.8 . .
C78 C79 H79A 109.8 . .
C74 C79 H79B 109.8 . .
C78 C79 H79B 109.8 . .
H79A C79 H79B 108.2 . .
C73 C74' C79' 112.3(10) . .
C73 C74' C75' 111.5(10) . .
C79' C74' C75' 109.4(10) . .
C73 C74' H74B 107.8 . .
C79' C74' H74B 107.9 . .
C75' C74' H74B 107.7 . .
C74' C75' C76' 109.4(10) . .
C74' C75' H75C 109.7 . .
C76' C75' H75C 109.8 . .
C74' C75' H75D 109.8 . .
C76' C75' H75D 109.8 . .
H75C C75' H75D 108.2 . .
C77' C76' C75' 109.9(10) . .
C77' C76' H76C 109.8 . .
C75' C76' H76C 109.7 . .
C77' C76' H76D 109.6 . .
C75' C76' H76D 109.7 . .
H76C C76' H76D 108.2 . .
C78' C77' C76' 110.3(10) . .
C78' C77' H77C 109.6 . .
C76' C77' H77C 109.5 . .
C78' C77' H77D 109.5 . .
C76' C77' H77D 109.7 . .
H77C C77' H77D 108.1 . .
C77' C78' C79' 109.9(10) . .
C77' C78' H78C 109.7 . .
C79' C78' H78C 109.7 . .
C77' C78' H78D 109.6 . .
C79' C78' H78D 109.7 . .
H78C C78' H78D 108.2 . .
C74' C79' C78' 109.3(9) . .
C74' C79' H79C 109.8 . .
C78' C79' H79C 109.8 . .
C74' C79' H79D 109.9 . .
C78' C79' H79D 109.8 . .
H79C C79' H79D 108.3 . .
O36 C80 O35 122.2(9) . .
O36 C80 C81 121.7(11) . .
O35 C80 C81 116.0(9) . .
C82 C81 C80 114.0(10) . .
C82 C81 C86 107.3(13) . .
C80 C81 C86 110.9(10) . .
C82 C81 H81A 108.2 . .
C80 C81 H81A 108.2 . .
C86 C81 H81A 108.2 . .
C81 C82 C83 112.0(12) . .
C81 C82 H82A 109.2 . .
C83 C82 H82A 109.2 . .
C81 C82 H82B 109.2 . .
C83 C82 H82B 109.2 . .
H82A C82 H82B 107.9 . .
C84 C83 C82 111.3(14) . .
C84 C83 H83A 109.4 . .
C82 C83 H83A 109.4 . .
C84 C83 H83B 109.4 . .
C82 C83 H83B 109.4 . .
H83A C83 H83B 108.0 . .
C83 C84 C85 108.5(16) . .
C83 C84 H84A 110.0 . .
C85 C84 H84A 110.0 . .
C83 C84 H84B 110.0 . .
C85 C84 H84B 110.0 . .
H84A C84 H84B 108.4 . .
C84 C85 C86 105.1(14) . .
C84 C85 H85A 110.7 . .
C86 C85 H85A 110.7 . .
C84 C85 H85B 110.7 . .
C86 C85 H85B 110.7 . .
H85A C85 H85B 108.8 . .
C81 C86 C85 110.0(13) . .
C81 C86 H86A 109.7 . .
C85 C86 H86A 109.7 . .
C81 C86 H86B 109.6 . .
C85 C86 H86B 109.7 . .
H86A C86 H86B 108.2 . .
O37 C87 O38 123.2(7) . .
O37 C87 C88' 118.4(10) . .
O38 C87 C88' 118.2(9) . .
O37 C87 C88 117.5(10) . .
O38 C87 C88 118.7(10) . .
C88' C87 C88 12.4(9) . .
C87 C88 C93 111.3(9) . .
C87 C88 C89 109.8(8) . .
C93 C88 C89 112.1(9) . .
C87 C88 H88A 107.8 . .
C93 C88 H88A 107.8 . .
C89 C88 H88A 107.8 . .
C88 C89 C90 111.1(9) . .
C88 C89 H89A 109.4 . .
C90 C89 H89A 109.4 . .
C88 C89 H89B 109.4 . .
C90 C89 H89B 109.4 . .
H89A C89 H89B 108.0 . .
C89 C90 C91 109.1(9) . .
C89 C90 H90A 109.9 . .
C91 C90 H90A 109.8 . .
C89 C90 H90B 109.9 . .
C91 C90 H90B 109.9 . .
H90A C90 H90B 108.3 . .
C92 C91 C90 108.7(9) . .
C92 C91 H91A 109.9 . .
C90 C91 H91A 109.9 . .
C92 C91 H91B 110.0 . .
C90 C91 H91B 110.0 . .
H91A C91 H91B 108.3 . .
C91 C92 C93 109.8(9) . .
C91 C92 H92A 109.7 . .
C93 C92 H92A 109.8 . .
C91 C92 H92B 109.7 . .
C93 C92 H92B 109.7 . .
H92A C92 H92B 108.2 . .
C88 C93 C92 111.2(9) . .
C88 C93 H93A 109.4 . .
C92 C93 H93A 109.4 . .
C88 C93 H93B 109.4 . .
C92 C93 H93B 109.4 . .
H93A C93 H93B 108.0 . .
C87 C88' C89' 113.6(9) . .
C87 C88' C93' 110.8(8) . .
C89' C88' C93' 111.8(7) . .
C87 C88' H88B 106.8 . .
C89' C88' H88B 106.7 . .
C93' C88' H88B 106.7 . .
C88' C89' C90' 112.4(8) . .
C88' C89' H89C 109.1 . .
C90' C89' H89C 109.1 . .
C88' C89' H89D 109.1 . .
C90' C89' H89D 109.2 . .
H89C C89' H89D 107.9 . .
C89' C90' C91' 109.8(9) . .
C89' C90' H90C 109.7 . .
C91' C90' H90C 109.7 . .
C89' C90' H90D 109.7 . .
C91' C90' H90D 109.7 . .
H90C C90' H90D 108.2 . .
C90' C91' C92' 108.7(9) . .
C90' C91' H91C 110.0 . .
C92' C91' H91C 110.0 . .
C90' C91' H91D 109.9 . .
C92' C91' H91D 109.9 . .
H91C C91' H91D 108.3 . .
C93' C92' C91' 108.8(9) . .
C93' C92' H92C 109.9 . .
C91' C92' H92C 109.9 . .
C93' C92' H92D 109.9 . .
C91' C92' H92D 109.9 . .
H92C C92' H92D 108.3 . .
C88' C93' C92' 109.9(8) . .
C88' C93' H93C 109.7 . .
C92' C93' H93C 109.7 . .
C88' C93' H93D 109.7 . .
C92' C93' H93D 109.7 . .
H93C C93' H93D 108.2 . .
O1 Fe1 O15 97.1(3) . .
O1 Fe1 O19 98.7(3) . .
O15 Fe1 O19 87.2(4) . .
O1 Fe1 O17 97.4(3) . .
O15 Fe1 O17 90.6(4) . .
O19 Fe1 O17 164.0(3) . .
O1 Fe1 O21 95.0(3) . .
O15 Fe1 O21 167.7(3) . .
O19 Fe1 O21 93.1(4) . .
O17 Fe1 O21 85.7(3) . .
O1 Fe1 O14 177.7(3) . 4_575
O15 Fe1 O14 85.0(3) . 4_575
O19 Fe1 O14 80.7(3) . 4_575
O17 Fe1 O14 83.3(3) . 4_575
O21 Fe1 O14 82.9(3) . 4_575
O2 Fe2 O1 97.9(3) . .
O2 Fe2 O23 94.6(3) . .
O1 Fe2 O23 94.5(3) . .
O2 Fe2 O38 94.0(3) . 3_667
O1 Fe2 O38 168.1(3) . 3_667
O23 Fe2 O38 83.2(3) . 3_667
O2 Fe2 O16 172.5(3) . .
O1 Fe2 O16 87.9(3) . .
O23 Fe2 O16 89.5(3) . .
O38 Fe2 O16 80.3(3) 3_667 .
O2 Fe2 O18 84.3(3) . .
O1 Fe2 O18 98.3(3) . .
O23 Fe2 O18 167.2(3) . .
O38 Fe2 O18 84.2(3) 3_667 .
O16 Fe2 O18 90.2(3) . .
O1 Fe3 O3 97.7(3) . .
O1 Fe3 O20 98.1(3) . .
O3 Fe3 O20 163.6(3) . .
O1 Fe3 O11 173.2(3) . .
O3 Fe3 O11 76.9(3) . .
O20 Fe3 O11 87.6(3) . .
O1 Fe3 O22 92.9(3) . .
O3 Fe3 O22 94.2(3) . .
O20 Fe3 O22 89.2(4) . .
O11 Fe3 O22 83.4(3) . .
O1 Fe3 O24 95.7(3) . .
O3 Fe3 O24 91.4(3) . .
O20 Fe3 O24 82.8(3) . .
O11 Fe3 O24 88.7(3) . .
O22 Fe3 O24 169.0(3) . .
O4 Fe4 O3 108.2(3) . .
O4 Fe4 O2 104.8(3) . .
O3 Fe4 O2 106.8(3) . .
O4 Fe4 O25 118.1(3) . .
O3 Fe4 O25 118.7(3) . .
O2 Fe4 O25 98.1(3) . .
O4 Fe4 O28' 90(3) . .
O3 Fe4 O28' 56(3) . .
O2 Fe4 O28' 161(3) . .
O25 Fe4 O28' 85(3) . .
O3 Fe5 O5 99.6(3) . .
O3 Fe5 O11 79.0(3) . .
O5 Fe5 O11 149.7(3) . .
O3 Fe5 O12 142.5(3) . .
O5 Fe5 O12 78.4(3) . .
O11 Fe5 O12 84.6(3) . .
O3 Fe5 O27 109.8(3) . .
O5 Fe5 O27 103.6(4) . .
O11 Fe5 O27 105.3(4) . .
O12 Fe5 O27 106.9(3) . .
O3 Fe5 O28' 59(2) . .
O5 Fe5 O28' 96(3) . .
O11 Fe5 O28' 109(3) . .
O12 Fe5 O28' 158(2) . .
O27 Fe5 O28' 53(2) . .
O3 Fe5 O27' 116(2) . .
O5 Fe5 O27' 100(3) . .
O11 Fe5 O27' 107(3) . .
O12 Fe5 O27' 101(2) . .
O27 Fe5 O27' 7(2) . .
O28' Fe5 O27' 59.1(16) . .
O5 Fe6 O4 104.3(3) . .
O5 Fe6 O8 95.0(3) . .
O4 Fe6 O8 160.8(3) . .
O5 Fe6 O9 94.8(3) . 3_667
O4 Fe6 O9 98.0(3) . 3_667
O8 Fe6 O9 79.7(2) . 3_667
O5 Fe6 N1 113.4(3) . .
O4 Fe6 N1 95.5(3) . .
O8 Fe6 N1 76.8(3) . .
O9 Fe6 N1 144.4(3) 3_667 .
O5 Fe6 O9 172.1(3) . .
O4 Fe6 O9 78.7(2) . .
O8 Fe6 O9 82.2(2) . .
O9 Fe6 O9 77.5(3) 3_667 .
N1 Fe6 O9 73.1(3) . .
O6 Fe7 O31 101.3(3) . .
O6 Fe7 O5 100.8(3) . .
O31 Fe7 O5 106.5(3) . .
O6 Fe7 O12 165.0(3) . .
O31 Fe7 O12 93.5(3) . .
O5 Fe7 O12 77.2(3) . .
O6 Fe7 O29 90.1(3) . .
O31 Fe7 O29 106.7(3) . .
O5 Fe7 O29 142.1(3) . .
O12 Fe7 O29 83.1(3) . .
O7 Fe8 O6 85.9(3) . .
O7 Fe8 O4 100.9(3) . 3_667
O6 Fe8 O4 172.4(3) . 3_667
O7 Fe8 O8 97.7(3) . .
O6 Fe8 O8 88.3(3) . .
O4 Fe8 O8 94.1(3) 3_667 .
O7 Fe8 O33 93.0(3) . .
O6 Fe8 O33 87.5(3) . .
O4 Fe8 O33 88.8(3) 3_667 .
O8 Fe8 O33 168.2(3) . .
O7 Fe8 O9 175.8(3) . 3_667
O6 Fe8 O9 92.1(3) . 3_667
O4 Fe8 O9 81.3(3) 3_667 3_667
O8 Fe8 O9 78.6(2) . 3_667
O33 Fe8 O9 90.6(3) . 3_667
O6 Fe9 O7 84.2(3) . .
O6 Fe9 O35 178.3(3) . .
O7 Fe9 O35 94.9(3) . .
O6 Fe9 O30 91.2(3) . .
O7 Fe9 O30 174.9(3) . .
O35 Fe9 O30 89.8(3) . .
O6 Fe9 O34 90.2(3) . .
O7 Fe9 O34 89.1(3) . .
O35 Fe9 O34 91.2(3) . .
O30 Fe9 O34 88.9(3) . .
O6 Fe9 O32 93.7(3) . .
O7 Fe9 O32 89.7(3) . .
O35 Fe9 O32 84.8(3) . .
O30 Fe9 O32 92.6(3) . .
O34 Fe9 O32 175.7(3) . .
O7 Fe10 O2 101.3(3) . 3_667
O7 Fe10 O37 106.1(3) . .
O2 Fe10 O37 94.7(3) 3_667 .
O7 Fe10 O26 99.1(3) . 3_667
O2 Fe10 O26 90.1(3) 3_667 3_667
O37 Fe10 O26 152.8(3) . 3_667
O7 Fe10 O36 100.1(3) . .
O2 Fe10 O36 158.3(3) 3_667 .
O37 Fe10 O36 82.3(3) . .
O26 Fe10 O36 83.5(3) 3_667 .
C3 N1 Fe6 102.7(6) . .
C9 N2 C7 112.9(9) . .
Fe1 O1 Fe3 118.4(3) . .
Fe1 O1 Fe2 118.8(3) . .
Fe3 O1 Fe2 122.3(3) . .
Fe4 O2 Fe2 125.7(4) . .
Fe4 O2 Fe10 114.8(4) . 3_667
Fe2 O2 Fe10 116.1(3) . 3_667
Fe4 O3 Fe5 126.1(3) . .
Fe4 O3 Fe3 128.7(3) . .
Fe5 O3 Fe3 104.0(3) . .
Fe4 O4 Fe6 130.2(3) . .
Fe4 O4 Fe8 121.1(3) . 3_667
Fe6 O4 Fe8 107.9(3) . 3_667
Fe6 O5 Fe5 127.6(4) . .
Fe6 O5 Fe7 126.1(3) . .
Fe5 O5 Fe7 104.3(3) . .
Fe7 O6 Fe8 132.9(4) . .
Fe7 O6 Fe9 118.4(3) . .
Fe8 O6 Fe9 93.6(3) . .
Fe10 O7 Fe8 138.8(4) . .
Fe10 O7 Fe9 127.4(3) . .
Fe8 O7 Fe9 93.6(3) . .
C1 O8 Fe8 128.5(6) . .
C1 O8 Fe6 117.9(6) . .
Fe8 O8 Fe6 102.5(3) . .
C2 O9 Fe6 122.2(6) . 3_667
C2 O9 Fe8 123.6(5) . 3_667
Fe6 O9 Fe8 97.6(3) 3_667 3_667
C2 O9 Fe6 113.5(5) . .
Fe6 O9 Fe6 102.5(3) 3_667 .
Fe8 O9 Fe6 91.9(2) 3_667 .
C5 O11 Fe5 125.5(6) . .
C5 O11 Fe3 135.1(6) . .
Fe5 O11 Fe3 99.4(3) . .
C6 O12 Fe5 128.9(6) . .
C6 O12 Fe7 129.6(6) . .
Fe5 O12 Fe7 100.0(3) . .
C9 O13 C8 107.4(8) . .
C9 O14 Fe1 130.5(7) . 4_576
C10 O15 Fe1 132.7(6) . .
C10 O16 Fe2 134.8(7) . .
C17 O17 Fe1 132.0(7) . .
C17 O18 Fe2 133.1(7) . .
C24 O19 Fe1 133.1(7) . .
C24 O20 Fe3 129.5(6) . .
C31 O21 Fe1 125.7(7) . .
C31 O22 Fe3 135.8(7) . .
C38 O23 Fe2 137.5(6) . .
C38 O24 Fe3 130.2(6) . .
C45 O25 Fe4 129.4(6) . .
C45 O26 Fe10 131.6(6) . 3_667
C59 O29 Fe7 127.3(7) . .
C59 O30 Fe9 131.2(7) . .
C66 O31 Fe7 131.0(7) . .
C66 O32 Fe9 133.4(7) . .
C73 O33 Fe8 124.4(6) . .
C73 O34 Fe9 128.1(6) . .
C80 O35 Fe9 130.7(7) . .
C80 O36 Fe10 132.8(7) . .
C87 O37 Fe10 134.4(6) . .
C87 O38 Fe2 132.3(6) . 3_667
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O8 1.389(11) .
C1 C3 1.544(15) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 O9 1.434(11) .
C2 C3 1.538(15) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 N1 1.464(14) .
C3 C4 1.563(15) .
C4 O10 1.398(14) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 O11 1.419(11) .
C5 C7 1.521(16) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 O12 1.408(12) .
C6 C7 1.522(16) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 N2 1.500(13) .
C7 C8 1.515(16) .
C8 O13 1.429(13) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 O14 1.233(12) .
C9 N2 1.309(13) .
C9 O13 1.367(11) .
C10 O15 1.294(13) .
C10 O16 1.299(13) .
C10 C11 1.459(9) .
C10 C11' 1.512(9) .
C11 C16 1.481(9) .
C11 C12 1.486(9) .
C11 H11B 1.0000 .
C12 C13 1.536(10) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.537(10) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.537(10) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.531(10) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C11' C12' 1.535(8) .
C11' C16' 1.535(8) .
C11' H11A 1.0000 .
C12' C13' 1.537(10) .
C12' H12C 0.9900 .
C12' H12D 0.9900 .
C13' C14' 1.539(10) .
C13' H13C 0.9900 .
C13' H13D 0.9900 .
C14' C15' 1.545(9) .
C14' H14C 0.9900 .
C14' H14D 0.9900 .
C15' C16' 1.528(9) .
C15' H15C 0.9900 .
C15' H15D 0.9900 .
C16' H16C 0.9900 .
C16' H16D 0.9900 .
C17 O18 1.256(12) .
C17 O17 1.264(12) .
C17 C18 1.528(15) .
C18 C23 1.466(18) .
C18 C19 1.551(17) .
C18 H18A 1.0000 .
C19 C20 1.505(17) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C21 1.46(2) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.49(2) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.52(2) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 O20 1.265(12) .
C24 O19 1.275(12) .
C24 C25 1.505(8) .
C24 C25' 1.514(10) .
C25 C30 1.529(9) .
C25 C26 1.537(9) .
C25 H25A 1.0000 .
C26 C27 1.543(10) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.547(10) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C29 1.539(10) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.550(9) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C25' C30' 1.532(10) .
C25' C26' 1.537(10) .
C25' H25B 1.0000 .
C26' C27' 1.535(10) .
C26' H26C 0.9900 .
C26' H26D 0.9900 .
C27' C28' 1.550(10) .
C27' H27C 0.9900 .
C27' H27D 0.9900 .
C28' C29' 1.541(10) .
C28' H28C 0.9900 .
C28' H28D 0.9900 .
C29' C30' 1.541(10) .
C29' H29C 0.9900 .
C29' H29D 0.9900 .
C30' H30C 0.9900 .
C30' H30D 0.9900 .
C31 O22 1.246(12) .
C31 O21 1.270(12) .
C31 C32 1.542(13) .
C32 C37 1.502(15) .
C32 C33 1.530(14) .
C32 H32A 1.0000 .
C33 C34 1.527(17) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.46(2) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.53(2) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C37 1.519(17) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 O24 1.244(11) .
C38 O23 1.293(12) .
C38 C39' 1.491(9) .
C38 C39 1.504(9) .
C39 C44 1.524(9) .
C39 C40 1.543(9) .
C39 H39A 1.0000 .
C40 C41 1.539(10) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 C42 1.540(10) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 C43 1.539(10) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.555(10) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C39' C44' 1.523(10) .
C39' C40' 1.532(10) .
C39' H39B 1.0000 .
C40' C41' 1.538(10) .
C40' H40C 0.9900 .
C40' H40D 0.9900 .
C41' C42' 1.537(10) .
C41' H41C 0.9900 .
C41' H41D 0.9900 .
C42' C43' 1.539(10) .
C42' H42C 0.9900 .
C42' H42D 0.9900 .
C43' C44' 1.544(10) .
C43' H43C 0.9900 .
C43' H43D 0.9900 .
C44' H44C 0.9900 .
C44' H44D 0.9900 .
C45 O26 1.249(11) .
C45 O25 1.315(11) .
C45 C46 1.508(8) .
C45 C46' 1.517(9) .
C46 C51 1.529(9) .
C46 C47 1.540(9) .
C46 H46A 1.0000 .
C47 C48 1.531(9) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 C49 1.530(9) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 C50 1.532(10) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 C51 1.542(9) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C46' C51' 1.533(10) .
C46' C47' 1.533(10) .
C46' H46B 1.0000 .
C47' C48' 1.526(9) .
C47' H47C 0.9900 .
C47' H47D 0.9900 .
C48' C49' 1.536(10) .
C48' H48C 0.9900 .
C48' H48D 0.9900 .
C49' C50' 1.540(10) .
C49' H49C 0.9900 .
C49' H49D 0.9900 .
C50' C51' 1.532(10) .
C50' H50C 0.9900 .
C50' H50D 0.9900 .
C51' H51C 0.9900 .
C51' H51D 0.9900 .
O28 C52 1.290(13) .
O27 C52 1.181(13) .
O27 Fe5 2.082(9) .
C52 C53 1.511(12) .
C53 C54 1.539(9) .
C53 C58 1.545(9) .
C53 H53A 1.0000 .
C54 C55 1.542(9) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 C56 1.536(9) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 C57 1.531(9) .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C57 C58 1.543(9) .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
O28' C52' 1.25(2) .
O28' Fe5 2.09(11) .
O28' Fe4 2.29(7) .
O27' C52' 1.23(2) .
O27' Fe5 2.37(10) .
C52' C53' 1.50(2) .
C53' C54' 1.540(11) .
C53' C58' 1.540(10) .
C53' H53B 1.0000 .
C54' C55' 1.541(10) .
C54' H54C 0.9900 .
C54' H54D 0.9900 .
C55' C56' 1.541(10) .
C55' H55C 0.9900 .
C55' H55D 0.9900 .
C56' C57' 1.541(11) .
C56' H56C 0.9900 .
C56' H56D 0.9900 .
C57' C58' 1.541(10) .
C57' H57C 0.9900 .
C57' H57D 0.9900 .
C58' H58C 0.9900 .
C58' H58D 0.9900 .
C59 O29 1.281(12) .
C59 O30 1.283(12) .
C59 C60 1.504(16) .
C60 C65 1.494(19) .
C60 C61 1.513(15) .
C60 H60A 1.0000 .
C61 C62 1.556(18) .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C62 C63 1.51(2) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63 C64 1.53(2) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C64 C65 1.57(2) .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
C66 O32 1.236(13) .
C66 O31 1.276(13) .
C66 C67 1.526(17) .
C67 C72 1.425(19) .
C67 C68 1.447(19) .
C67 H67A 1.0000 .
C68 C69 1.62(2) .
C68 H68A 0.9900 .
C68 H68B 0.9900 .
C69 C70 1.46(3) .
C69 H69A 0.9900 .
C69 H69B 0.9900 .
C70 C71 1.51(3) .
C70 H70A 0.9900 .
C70 H70B 0.9900 .
C71 C72 1.52(2) .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C72 H72A 0.9900 .
C72 H72B 0.9900 .
C73 O34 1.251(12) .
C73 O33 1.283(11) .
C73 C74' 1.493(10) .
C73 C74 1.494(8) .
C74 C79 1.538(9) .
C74 C75 1.552(9) .
C74 H74A 1.0000 .
C75 C76 1.543(9) .
C75 H75A 0.9900 .
C75 H75B 0.9900 .
C76 C77 1.530(9) .
C76 H76A 0.9900 .
C76 H76B 0.9900 .
C77 C78 1.535(9) .
C77 H77A 0.9900 .
C77 H77B 0.9900 .
C78 C79 1.541(9) .
C78 H78A 0.9900 .
C78 H78B 0.9900 .
C79 H79A 0.9900 .
C79 H79B 0.9900 .
C74' C79' 1.537(10) .
C74' C75' 1.539(10) .
C74' H74B 1.0000 .
C75' C76' 1.544(10) .
C75' H75C 0.9900 .
C75' H75D 0.9900 .
C76' C77' 1.538(10) .
C76' H76C 0.9900 .
C76' H76D 0.9900 .
C77' C78' 1.536(10) .
C77' H77C 0.9900 .
C77' H77D 0.9900 .
C78' C79' 1.546(10) .
C78' H78C 0.9900 .
C78' H78D 0.9900 .
C79' H79C 0.9900 .
C79' H79D 0.9900 .
C80 O36 1.229(12) .
C80 O35 1.308(13) .
C80 C81 1.496(15) .
C81 C82 1.465(16) .
C81 C86 1.55(2) .
C81 H81A 1.0000 .
C82 C83 1.586(17) .
C82 H82A 0.9900 .
C82 H82B 0.9900 .
C83 C84 1.45(2) .
C83 H83A 0.9900 .
C83 H83B 0.9900 .
C84 C85 1.53(2) .
C84 H84A 0.9900 .
C84 H84B 0.9900 .
C85 C86 1.623(19) .
C85 H85A 0.9900 .
C85 H85B 0.9900 .
C86 H86A 0.9900 .
C86 H86B 0.9900 .
C87 O37 1.265(11) .
C87 O38 1.267(12) .
C87 C88' 1.491(10) .
C87 C88 1.510(9) .
C88 C93 1.525(10) .
C88 C89 1.534(9) .
C88 H88A 1.0000 .
C89 C90 1.537(9) .
C89 H89A 0.9900 .
C89 H89B 0.9900 .
C90 C91 1.542(10) .
C90 H90A 0.9900 .
C90 H90B 0.9900 .
C91 C92 1.541(10) .
C91 H91A 0.9900 .
C91 H91B 0.9900 .
C92 C93 1.542(10) .
C92 H92A 0.9900 .
C92 H92B 0.9900 .
C93 H93A 0.9900 .
C93 H93B 0.9900 .
C88' C89' 1.520(9) .
C88' C93' 1.534(9) .
C88' H88B 1.0000 .
C89' C90' 1.530(10) .
C89' H89C 0.9900 .
C89' H89D 0.9900 .
C90' C91' 1.544(10) .
C90' H90C 0.9900 .
C90' H90D 0.9900 .
C91' C92' 1.550(10) .
C91' H91C 0.9900 .
C91' H91D 0.9900 .
C92' C93' 1.539(10) .
C92' H92C 0.9900 .
C92' H92D 0.9900 .
C93' H93C 0.9900 .
C93' H93D 0.9900 .
Fe1 O1 1.881(6) .
Fe1 O15 1.981(8) .
Fe1 O19 2.024(8) .
Fe1 O17 2.030(7) .
Fe1 O21 2.038(7) .
Fe1 O14 2.157(7) 4_575
Fe2 O2 1.916(7) .
Fe2 O1 1.968(6) .
Fe2 O23 2.008(7) .
Fe2 O38 2.056(7) 3_667
Fe2 O16 2.067(8) .
Fe2 O18 2.075(7) .
Fe3 O1 1.920(6) .
Fe3 O3 1.947(6) .
Fe3 O20 2.023(7) .
Fe3 O11 2.033(7) .
Fe3 O22 2.051(7) .
Fe3 O24 2.084(8) .
Fe4 O4 1.853(6) .
Fe4 O3 1.854(6) .
Fe4 O2 1.886(7) .
Fe4 O25 1.976(7) .
Fe5 O3 1.926(6) .
Fe5 O5 1.941(6) .
Fe5 O11 1.969(7) .
Fe5 O12 1.979(7) .
Fe6 O5 1.891(6) .
Fe6 O4 1.915(6) .
Fe6 O8 2.013(6) .
Fe6 O9 2.047(6) 3_667
Fe6 N1 2.172(8) .
Fe6 O9 2.254(7) .
Fe7 O6 1.855(6) .
Fe7 O31 1.935(8) .
Fe7 O5 1.945(6) .
Fe7 O12 2.027(7) .
Fe7 O29 2.035(7) .
Fe8 O7 1.930(6) .
Fe8 O6 1.953(6) .
Fe8 O4 1.964(6) 3_667
Fe8 O8 1.996(6) .
Fe8 O33 2.093(7) .
Fe8 O9 2.109(6) 3_667
Fe9 O6 1.964(6) .
Fe9 O7 1.984(6) .
Fe9 O35 1.998(7) .
Fe9 O30 2.004(7) .
Fe9 O34 2.053(8) .
Fe9 O32 2.083(7) .
Fe10 O7 1.839(6) .
Fe10 O2 1.955(7) 3_667
Fe10 O37 1.987(7) .
Fe10 O26 2.025(7) 3_667
Fe10 O36 2.038(7) .
O2 Fe10 1.955(7) 3_667
O4 Fe8 1.964(6) 3_667
O9 Fe6 2.047(6) 3_667
O9 Fe8 2.109(6) 3_667
O14 Fe1 2.157(7) 4_576
O26 Fe10 2.026(7) 3_667
O38 Fe2 2.056(7) 3_667
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O9 C2 C3 N1 -41.3(10) . .
O9 C2 C3 C1 73.3(10) . .
O9 C2 C3 C4 -165.0(8) . .
O8 C1 C3 N1 45.3(11) . .
O8 C1 C3 C2 -71.6(11) . .
O8 C1 C3 C4 166.7(9) . .
N1 C3 C4 O10 49.8(13) . .
C2 C3 C4 O10 171.2(9) . .
C1 C3 C4 O10 -67.0(12) . .
O11 C5 C7 N2 -172.9(8) . .
O11 C5 C7 C8 -64.6(12) . .
O11 C5 C7 C6 65.3(12) . .
O12 C6 C7 N2 179.9(9) . .
O12 C6 C7 C8 70.7(13) . .
O12 C6 C7 C5 -58.6(13) . .
N2 C7 C8 O13 6.3(10) . .
C5 C7 C8 O13 -108.5(10) . .
C6 C7 C8 O13 122.2(10) . .
O15 C10 C11 C16 33(3) . .
O16 C10 C11 C16 -123.9(19) . .
C11' C10 C11 C16 139(3) . .
O15 C10 C11 C12 -124(2) . .
O16 C10 C11 C12 80(2) . .
C11' C10 C11 C12 -17.9(18) . .
C10 C11 C12 C13 118(2) . .
C16 C11 C12 C13 -39(3) . .
C11 C12 C13 C14 49(2) . .
C12 C13 C14 C15 -61(2) . .
C13 C14 C15 C16 60(2) . .
C10 C11 C16 C15 -118(2) . .
C12 C11 C16 C15 38(3) . .
C14 C15 C16 C11 -48(2) . .
O15 C10 C11' C12' 26.5(15) . .
O16 C10 C11' C12' -171.2(10) . .
C11 C10 C11' C12' -70.5(17) . .
O15 C10 C11' C16' 148.9(11) . .
O16 C10 C11' C16' -48.8(13) . .
C11 C10 C11' C16' 51.9(16) . .
C10 C11' C12' C13' 64.0(14) . .
C16' C11' C12' C13' -58.3(13) . .
C11' C12' C13' C14' 59.0(17) . .
C12' C13' C14' C15' -58.4(18) . .
C13' C14' C15' C16' 57.7(17) . .
C14' C15' C16' C11' -57.5(15) . .
C10 C11' C16' C15' -65.0(13) . .
C12' C11' C16' C15' 57.9(12) . .
O18 C17 C18 C23 59.3(17) . .
O17 C17 C18 C23 -122.5(14) . .
O18 C17 C18 C19 -174.7(12) . .
O17 C17 C18 C19 3.4(17) . .
C23 C18 C19 C20 -53(2) . .
C17 C18 C19 C20 -179.0(13) . .
C18 C19 C20 C21 52(2) . .
C19 C20 C21 C22 -51(2) . .
C20 C21 C22 C23 48(3) . .
C17 C18 C23 C22 176.3(16) . .
C19 C18 C23 C22 51(2) . .
C21 C22 C23 C18 -48(3) . .
O20 C24 C25 C30 24.2(16) . .
O19 C24 C25 C30 -164.0(12) . .
C25' C24 C25 C30 -106(3) . .
O20 C24 C25 C26 -99.3(14) . .
O19 C24 C25 C26 72.5(16) . .
C25' C24 C25 C26 131(4) . .
C24 C25 C26 C27 -178.4(14) . .
C30 C25 C26 C27 57.2(17) . .
C25 C26 C27 C28 -59.4(18) . .
C26 C27 C28 C29 61.8(17) . .
C27 C28 C29 C30 -61.3(16) . .
C24 C25 C30 C29 -179.7(13) . .
C26 C25 C30 C29 -56.7(16) . .
C28 C29 C30 C25 58.8(17) . .
O20 C24 C25' C30' 21(2) . .
O19 C24 C25' C30' -153.1(17) . .
C25 C24 C25' C30' 79(3) . .
O20 C24 C25' C26' -101(2) . .
O19 C24 C25' C26' 84.7(19) . .
C25 C24 C25' C26' -44(3) . .
C24 C25' C26' C27' 177.0(19) . .
C30' C25' C26' C27' 55(2) . .
C25' C26' C27' C28' -58(2) . .
C26' C27' C28' C29' 61.4(19) . .
C27' C28' C29' C30' -61.6(18) . .
C24 C25' C30' C29' -176.7(18) . .
C26' C25' C30' C29' -56(2) . .
C28' C29' C30' C25' 59(2) . .
O22 C31 C32 C37 27.7(14) . .
O21 C31 C32 C37 -154.6(11) . .
O22 C31 C32 C33 -96.5(11) . .
O21 C31 C32 C33 81.1(12) . .
C37 C32 C33 C34 54.9(13) . .
C31 C32 C33 C34 178.9(9) . .
C32 C33 C34 C35 -54.4(15) . .
C33 C34 C35 C36 55.6(18) . .
C34 C35 C36 C37 -54.2(19) . .
C33 C32 C37 C36 -55.5(17) . .
C31 C32 C37 C36 -176.9(12) . .
C35 C36 C37 C32 52.9(19) . .
O24 C38 C39 C44 6.6(17) . .
O23 C38 C39 C44 169.4(10) . .
C39' C38 C39 C44 -72.0(19) . .
O24 C38 C39 C40 129.8(13) . .
O23 C38 C39 C40 -67.4(12) . .
C39' C38 C39 C40 51.2(18) . .
C38 C39 C40 C41 -65.8(15) . .
C44 C39 C40 C41 58.6(13) . .
C39 C40 C41 C42 -58.7(17) . .
C40 C41 C42 C43 60.1(18) . .
C41 C42 C43 C44 -60.3(17) . .
C38 C39 C44 C43 63.7(15) . .
C40 C39 C44 C43 -59.3(13) . .
C42 C43 C44 C39 60.1(16) . .
O24 C38 C39' C44' -21(2) . .
O23 C38 C39' C44' 169.1(16) . .
C39 C38 C39' C44' 97(2) . .
O24 C38 C39' C40' 105.6(16) . .
O23 C38 C39' C40' -64.5(19) . .
C39 C38 C39' C40' -136(3) . .
C38 C39' C40' C41' 176.1(17) . .
C44' C39' C40' C41' -56.5(19) . .
C39' C40' C41' C42' 57(2) . .
C40' C41' C42' C43' -59(2) . .
C41' C42' C43' C44' 59.3(19) . .
C38 C39' C44' C43' -176.3(17) . .
C40' C39' C44' C43' 57(2) . .
C42' C43' C44' C39' -58(2) . .
O26 C45 C46 C51 -12.7(16) . .
O25 C45 C46 C51 156.8(12) . .
C46' C45 C46 C51 -102.1(19) . .
O26 C45 C46 C47 109.9(13) . .
O25 C45 C46 C47 -80.6(13) . .
C46' C45 C46 C47 20.6(14) . .
C45 C46 C47 C48 -179.8(12) . .
C51 C46 C47 C48 -56.7(16) . .
C46 C47 C48 C49 57.3(17) . .
C47 C48 C49 C50 -58.3(17) . .
C48 C49 C50 C51 58.1(17) . .
C45 C46 C51 C50 178.3(12) . .
C47 C46 C51 C50 56.6(16) . .
C49 C50 C51 C46 -57.3(17) . .
O26 C45 C46' C51' -46.1(17) . .
O25 C45 C46' C51' 152.7(14) . .
C46 C45 C46' C51' 59.8(17) . .
O26 C45 C46' C47' -168.7(13) . .
O25 C45 C46' C47' 30.1(18) . .
C46 C45 C46' C47' -62.7(17) . .
C45 C46' C47' C48' 176.5(15) . .
C51' C46' C47' C48' 54.6(18) . .
C46' C47' C48' C49' -56.1(19) . .
C47' C48' C49' C50' 58(2) . .
C48' C49' C50' C51' -58.5(19) . .
C49' C50' C51' C46' 57.8(19) . .
C45 C46' C51' C50' -177.8(16) . .
C47' C46' C51' C50' -55.5(18) . .
Fe5 O27 C52 O28 -7.8(7) . .
Fe5 O27 C52 C53 172.2(7) . .
O27 C52 C53 C54 67.4(11) . .
O28 C52 C53 C54 -112.5(11) . .
O27 C52 C53 C58 -171.5(11) . .
O28 C52 C53 C58 8.6(11) . .
C52 C53 C54 C55 -176.7(12) . .
C58 C53 C54 C55 61.2(14) . .
C53 C54 C55 C56 -59.7(15) . .
C54 C55 C56 C57 57.6(16) . .
C55 C56 C57 C58 -57.1(16) . .
C56 C57 C58 C53 58.3(15) . .
C52 C53 C58 C57 177.9(11) . .
C54 C53 C58 C57 -60.3(14) . .
Fe5 O27' C52' O28' 4(3) . .
Fe5 O27' C52' C53' -176(3) . .
Fe5 O28' C52' O27' -5(4) . .
Fe4 O28' C52' O27' -143(21) . .
Fe5 O28' C52' C53' 175(4) . .
Fe4 O28' C52' C53' 37(21) . .
O27' C52' C53' C54' 33(7) . .
O28' C52' C53' C54' -147(7) . .
O27' C52' C53' C58' 155(7) . .
O28' C52' C53' C58' -25(7) . .
C52' C53' C54' C55' -179(3) . .
C58' C53' C54' C55' 59(2) . .
C53' C54' C55' C56' -59(2) . .
C54' C55' C56' C57' 59(2) . .
C55' C56' C57' C58' -59(2) . .
C52' C53' C58' C57' 179(3) . .
C54' C53' C58' C57' -59(2) . .
C56' C57' C58' C53' 59(2) . .
O29 C59 C60 C65 113.3(13) . .
O30 C59 C60 C65 -62.7(15) . .
O29 C59 C60 C61 -16.3(16) . .
O30 C59 C60 C61 167.8(10) . .
C65 C60 C61 C62 51.8(16) . .
C59 C60 C61 C62 179.5(11) . .
C60 C61 C62 C63 -54.5(16) . .
C61 C62 C63 C64 60.2(18) . .
C62 C63 C64 C65 -60(2) . .
C59 C60 C65 C64 177.4(15) . .
C61 C60 C65 C64 -52(2) . .
C63 C64 C65 C60 56(2) . .
O32 C66 C67 C72 -62.7(18) . .
O31 C66 C67 C72 117.5(15) . .
O32 C66 C67 C68 160.3(14) . .
O31 C66 C67 C68 -20(2) . .
C72 C67 C68 C69 41(3) . .
C66 C67 C68 C69 173.9(15) . .
C67 C68 C69 C70 -44(3) . .
C68 C69 C70 C71 52(3) . .
C69 C70 C71 C72 -56(3) . .
C68 C67 C72 C71 -43(3) . .
C66 C67 C72 C71 -178.1(15) . .
C70 C71 C72 C67 49(3) . .
O34 C73 C74 C79 121.9(11) . .
O33 C73 C74 C79 -59.8(14) . .
C74' C73 C74 C79 -154(12) . .
O34 C73 C74 C75 0.7(15) . .
O33 C73 C74 C75 179.0(10) . .
C74' C73 C74 C75 84(12) . .
C73 C74 C75 C76 -177.1(11) . .
C79 C74 C75 C76 61.0(13) . .
C74 C75 C76 C77 -59.1(15) . .
C75 C76 C77 C78 58.0(17) . .
C76 C77 C78 C79 -57.3(17) . .
C73 C74 C79 C78 177.2(11) . .
C75 C74 C79 C78 -61.2(14) . .
C77 C78 C79 C74 58.7(16) . .
O34 C73 C74' C79' -161.0(18) . .
O33 C73 C74' C79' 12(2) . .
C74 C73 C74' C79' 100(12) . .
O34 C73 C74' C75' 76(2) . .
O33 C73 C74' C75' -111(2) . .
C74 C73 C74' C75' -23(11) . .
C73 C74' C75' C76' -174.4(18) . .
C79' C74' C75' C76' 60.7(19) . .
C74' C75' C76' C77' -59(2) . .
C75' C76' C77' C78' 58(2) . .
C76' C77' C78' C79' -58(2) . .
C73 C74' C79' C78' 174.9(18) . .
C75' C74' C79' C78' -60.7(18) . .
C77' C78' C79' C74' 59.4(19) . .
O36 C80 C81 C82 148.8(12) . .
O35 C80 C81 C82 -30.6(17) . .
O36 C80 C81 C86 27.7(17) . .
O35 C80 C81 C86 -151.8(12) . .
C80 C81 C82 C83 -179.1(12) . .
C86 C81 C82 C83 -56.0(15) . .
C81 C82 C83 C84 59.8(18) . .
C82 C83 C84 C85 -62.7(18) . .
C83 C84 C85 C86 64.0(19) . .
C82 C81 C86 C85 60.0(16) . .
C80 C81 C86 C85 -174.9(12) . .
C84 C85 C86 C81 -63(2) . .
O37 C87 C88 C93 103.0(15) . .
O38 C87 C88 C93 -68.3(16) . .
C88' C87 C88 C93 -159(5) . .
O37 C87 C88 C89 -132.3(13) . .
O38 C87 C88 C89 56.3(15) . .
C88' C87 C88 C89 -35(4) . .
C87 C88 C89 C90 -178.4(13) . .
C93 C88 C89 C90 -54.1(18) . .
C88 C89 C90 C91 58.3(18) . .
C89 C90 C91 C92 -62.0(17) . .
C90 C91 C92 C93 61.4(18) . .
C87 C88 C93 C92 176.5(15) . .
C89 C88 C93 C92 53.1(19) . .
C91 C92 C93 C88 -57(2) . .
O37 C87 C88' C89' -173.8(11) . .
O38 C87 C88' C89' 1.6(16) . .
C88 C87 C88' C89' 97(5) . .
O37 C87 C88' C93' 59.4(13) . .
O38 C87 C88' C93' -125.2(12) . .
C88 C87 C88' C93' -29(4) . .
C87 C88' C89' C90' -72.9(17) . .
C93' C88' C89' C90' 53.4(14) . .
C88' C89' C90' C91' -55.5(18) . .
C89' C90' C91' C92' 59.9(18) . .
C90' C91' C92' C93' -62.8(18) . .
C87 C88' C93' C92' 72.4(17) . .
C89' C88' C93' C92' -55.5(14) . .
C91' C92' C93' C88' 60.3(17) . .
C52' O28' Fe4 O4 54(19) . .
Fe5 O28' Fe4 O4 -83(3) . .
C52' O28' Fe4 O3 166(21) . .
Fe5 O28' Fe4 O3 29(2) . .
C52' O28' Fe4 O2 -164(13) . .
Fe5 O28' Fe4 O2 58(10) . .
C52' O28' Fe4 O25 -64(19) . .
Fe5 O28' Fe4 O25 158(4) . .
C52 O27 Fe5 O3 -29.2(7) . .
C52 O27 Fe5 O5 76.5(6) . .
C52 O27 Fe5 O11 -112.7(6) . .
C52 O27 Fe5 O12 158.3(6) . .
C52 O27 Fe5 O28' -11(4) . .
C52 O27 Fe5 O27' 138(26) . .
C52' O28' Fe5 O3 166(5) . .
Fe4 O28' Fe5 O3 -26.4(17) . .
C52' O28' Fe5 O5 -96(4) . .
Fe4 O28' Fe5 O5 71(3) . .
C52' O28' Fe5 O11 102(4) . .
Fe4 O28' Fe5 O11 -90(3) . .
C52' O28' Fe5 O12 -23(10) . .
Fe4 O28' Fe5 O12 145(4) . .
C52' O28' Fe5 O27 6(3) . .
Fe4 O28' Fe5 O27 174(5) . .
C52' O28' Fe5 O27' 2.3(19) . .
Fe4 O28' Fe5 O27' 170(6) . .
C52' O27' Fe5 O3 -18(5) . .
C52' O27' Fe5 O5 88(4) . .
C52' O27' Fe5 O11 -104(4) . .
C52' O27' Fe5 O12 168(4) . .
C52' O27' Fe5 O27 -32(23) . .
C52' O27' Fe5 O28' -2.4(19) . .
C2 C3 N1 Fe6 62.7(8) . .
C1 C3 N1 Fe6 -55.3(8) . .
C4 C3 N1 Fe6 -175.0(8) . .
O5 Fe6 N1 C3 129.6(6) . .
O4 Fe6 N1 C3 -122.3(6) . .
O8 Fe6 N1 C3 39.8(6) . .
O9 Fe6 N1 C3 -10.2(9) 3_667 .
O9 Fe6 N1 C3 -45.9(6) . .
O14 C9 N2 C7 179.9(10) . .
O13 C9 N2 C7 -1.7(12) . .
C8 C7 N2 C9 -3.0(11) . .
C5 C7 N2 C9 114.5(10) . .
C6 C7 N2 C9 -121.9(10) . .
O15 Fe1 O1 Fe3 -124.5(4) . .
O19 Fe1 O1 Fe3 -36.3(5) . .
O17 Fe1 O1 Fe3 143.9(4) . .
O21 Fe1 O1 Fe3 57.6(4) . .
O14 Fe1 O1 Fe3 36(8) 4_575 .
O15 Fe1 O1 Fe2 47.6(5) . .
O19 Fe1 O1 Fe2 135.8(4) . .
O17 Fe1 O1 Fe2 -44.0(4) . .
O21 Fe1 O1 Fe2 -130.3(4) . .
O14 Fe1 O1 Fe2 -152(7) 4_575 .
O3 Fe3 O1 Fe1 -138.5(4) . .
O20 Fe3 O1 Fe1 45.8(5) . .
O11 Fe3 O1 Fe1 -100(2) . .
O22 Fe3 O1 Fe1 -43.8(4) . .
O24 Fe3 O1 Fe1 129.3(4) . .
O3 Fe3 O1 Fe2 49.7(4) . .
O20 Fe3 O1 Fe2 -126.0(4) . .
O11 Fe3 O1 Fe2 88(2) . .
O22 Fe3 O1 Fe2 144.4(4) . .
O24 Fe3 O1 Fe2 -42.5(4) . .
O2 Fe2 O1 Fe1 118.5(4) . .
O23 Fe2 O1 Fe1 -146.2(4) . .
O38 Fe2 O1 Fe1 -68.1(15) 3_667 .
O16 Fe2 O1 Fe1 -56.8(4) . .
O18 Fe2 O1 Fe1 33.1(4) . .
O2 Fe2 O1 Fe3 -69.7(4) . .
O23 Fe2 O1 Fe3 25.6(5) . .
O38 Fe2 O1 Fe3 103.7(13) 3_667 .
O16 Fe2 O1 Fe3 114.9(4) . .
O18 Fe2 O1 Fe3 -155.1(4) . .
O4 Fe4 O2 Fe2 130.6(4) . .
O3 Fe4 O2 Fe2 16.0(5) . .
O25 Fe4 O2 Fe2 -107.4(4) . .
O28' Fe4 O2 Fe2 -9(8) . .
O4 Fe4 O2 Fe10 -71.1(4) . 3_667
O3 Fe4 O2 Fe10 174.2(3) . 3_667
O25 Fe4 O2 Fe10 50.8(4) . 3_667
O28' Fe4 O2 Fe10 149(8) . 3_667
O1 Fe2 O2 Fe4 28.6(4) . .
O23 Fe2 O2 Fe4 -66.6(4) . .
O38 Fe2 O2 Fe4 -150.0(4) 3_667 .
O16 Fe2 O2 Fe4 170(2) . .
O18 Fe2 O2 Fe4 126.2(4) . .
O1 Fe2 O2 Fe10 -129.4(3) . 3_667
O23 Fe2 O2 Fe10 135.4(4) . 3_667
O38 Fe2 O2 Fe10 51.9(4) 3_667 3_667
O16 Fe2 O2 Fe10 12(2) . 3_667
O18 Fe2 O2 Fe10 -31.8(3) . 3_667
O4 Fe4 O3 Fe5 38.3(5) . .
O2 Fe4 O3 Fe5 150.6(4) . .
O25 Fe4 O3 Fe5 -99.9(4) . .
O28' Fe4 O3 Fe5 -39(3) . .
O4 Fe4 O3 Fe3 -156.3(4) . .
O2 Fe4 O3 Fe3 -44.0(5) . .
O25 Fe4 O3 Fe3 65.5(5) . .
O28' Fe4 O3 Fe3 126(3) . .
O5 Fe5 O3 Fe4 -49.1(5) . .
O11 Fe5 O3 Fe4 161.7(5) . .
O12 Fe5 O3 Fe4 -132.5(4) . .
O27 Fe5 O3 Fe4 59.3(5) . .
O28' Fe5 O3 Fe4 42(3) . .
O27' Fe5 O3 Fe4 58(3) . .
O5 Fe5 O3 Fe3 142.6(3) . .
O11 Fe5 O3 Fe3 -6.6(3) . .
O12 Fe5 O3 Fe3 59.2(5) . .
O27 Fe5 O3 Fe3 -109.0(4) . .
O28' Fe5 O3 Fe3 -126(3) . .
O27' Fe5 O3 Fe3 -111(3) . .
O1 Fe3 O3 Fe4 14.3(5) . .
O20 Fe3 O3 Fe4 179(64) . .
O11 Fe3 O3 Fe4 -161.4(5) . .
O22 Fe3 O3 Fe4 -79.2(5) . .
O24 Fe3 O3 Fe4 110.2(5) . .
O1 Fe3 O3 Fe5 -177.9(3) . .
O20 Fe3 O3 Fe5 -13.1(13) . .
O11 Fe3 O3 Fe5 6.4(3) . .
O22 Fe3 O3 Fe5 88.6(3) . .
O24 Fe3 O3 Fe5 -81.9(3) . .
O3 Fe4 O4 Fe6 -21.1(5) . .
O2 Fe4 O4 Fe6 -134.8(4) . .
O25 Fe4 O4 Fe6 117.4(4) . .
O28' Fe4 O4 Fe6 33(3) . .
O3 Fe4 O4 Fe8 170.1(3) . 3_667
O2 Fe4 O4 Fe8 56.4(4) . 3_667
O25 Fe4 O4 Fe8 -51.4(5) . 3_667
O28' Fe4 O4 Fe8 -136(3) . 3_667
O5 Fe6 O4 Fe4 20.7(5) . .
O8 Fe6 O4 Fe4 -160.5(6) . .
O9 Fe6 O4 Fe4 117.7(4) 3_667 .
N1 Fe6 O4 Fe4 -95.2(5) . .
O9 Fe6 O4 Fe4 -166.8(5) . .
O5 Fe6 O4 Fe8 -169.4(3) . 3_667
O8 Fe6 O4 Fe8 9.4(10) . 3_667
O9 Fe6 O4 Fe8 -72.3(3) 3_667 3_667
N1 Fe6 O4 Fe8 74.7(3) . 3_667
O9 Fe6 O4 Fe8 3.2(3) . 3_667
O4 Fe6 O5 Fe5 -38.6(5) . .
O8 Fe6 O5 Fe5 141.8(5) . .
O9 Fe6 O5 Fe5 -138.2(5) 3_667 .
N1 Fe6 O5 Fe5 64.0(5) . .
O9 Fe6 O5 Fe5 -150.0(16) . .
O4 Fe6 O5 Fe7 160.0(4) . .
O8 Fe6 O5 Fe7 -19.6(5) . .
O9 Fe6 O5 Fe7 60.5(5) 3_667 .
N1 Fe6 O5 Fe7 -97.4(5) . .
O9 Fe6 O5 Fe7 49(2) . .
O3 Fe5 O5 Fe6 50.4(5) . .
O11 Fe5 O5 Fe6 134.9(5) . .
O12 Fe5 O5 Fe6 -167.7(5) . .
O27 Fe5 O5 Fe6 -62.8(5) . .
O28' Fe5 O5 Fe6 -9(2) . .
O27' Fe5 O5 Fe6 -69(2) . .
O3 Fe5 O5 Fe7 -145.1(3) . .
O11 Fe5 O5 Fe7 -60.5(7) . .
O12 Fe5 O5 Fe7 -3.1(3) . .
O27 Fe5 O5 Fe7 101.7(4) . .
O28' Fe5 O5 Fe7 155(2) . .
O27' Fe5 O5 Fe7 96(2) . .
O6 Fe7 O5 Fe6 -27.3(5) . .
O31 Fe7 O5 Fe6 78.0(5) . .
O12 Fe7 O5 Fe6 167.9(5) . .
O29 Fe7 O5 Fe6 -131.7(5) . .
O6 Fe7 O5 Fe5 167.8(3) . .
O31 Fe7 O5 Fe5 -86.8(4) . .
O12 Fe7 O5 Fe5 3.1(3) . .
O29 Fe7 O5 Fe5 63.5(6) . .
O31 Fe7 O6 Fe8 -84.0(5) . .
O5 Fe7 O6 Fe8 25.4(5) . .
O12 Fe7 O6 Fe8 106.2(11) . .
O29 Fe7 O6 Fe8 168.9(5) . .
O31 Fe7 O6 Fe9 42.7(4) . .
O5 Fe7 O6 Fe9 152.2(4) . .
O12 Fe7 O6 Fe9 -127.0(10) . .
O29 Fe7 O6 Fe9 -64.3(4) . .
O7 Fe8 O6 Fe7 122.4(5) . .
O4 Fe8 O6 Fe7 -84(2) 3_667 .
O8 Fe8 O6 Fe7 24.6(5) . .
O33 Fe8 O6 Fe7 -144.4(5) . .
O9 Fe8 O6 Fe7 -53.9(5) 3_667 .
O7 Fe8 O6 Fe9 -12.7(3) . .
O4 Fe8 O6 Fe9 140.7(19) 3_667 .
O8 Fe8 O6 Fe9 -110.5(3) . .
O33 Fe8 O6 Fe9 80.5(3) . .
O9 Fe8 O6 Fe9 171.0(3) 3_667 .
O7 Fe9 O6 Fe7 -131.7(4) . .
O35 Fe9 O6 Fe7 -74(10) . .
O30 Fe9 O6 Fe7 50.4(4) . .
O34 Fe9 O6 Fe7 139.3(4) . .
O32 Fe9 O6 Fe7 -42.3(4) . .
O7 Fe9 O6 Fe8 12.4(3) . .
O35 Fe9 O6 Fe8 70(10) . .
O30 Fe9 O6 Fe8 -165.6(3) . .
O34 Fe9 O6 Fe8 -76.7(3) . .
O32 Fe9 O6 Fe8 101.7(3) . .
O2 Fe10 O7 Fe8 -8.8(6) 3_667 .
O37 Fe10 O7 Fe8 89.5(6) . .
O26 Fe10 O7 Fe8 -100.7(6) 3_667 .
O36 Fe10 O7 Fe8 174.4(5) . .
O2 Fe10 O7 Fe9 177.7(4) 3_667 .
O37 Fe10 O7 Fe9 -83.9(5) . .
O26 Fe10 O7 Fe9 85.8(4) 3_667 .
O36 Fe10 O7 Fe9 0.9(5) . .
O6 Fe8 O7 Fe10 -162.2(6) . .
O4 Fe8 O7 Fe10 21.2(6) 3_667 .
O8 Fe8 O7 Fe10 -74.5(6) . .
O33 Fe8 O7 Fe10 110.5(6) . .
O9 Fe8 O7 Fe10 -101(4) 3_667 .
O6 Fe8 O7 Fe9 12.6(3) . .
O4 Fe8 O7 Fe9 -164.0(3) 3_667 .
O8 Fe8 O7 Fe9 100.3(3) . .
O33 Fe8 O7 Fe9 -74.7(3) . .
O9 Fe8 O7 Fe9 74(4) 3_667 .
O6 Fe9 O7 Fe10 163.2(5) . .
O35 Fe9 O7 Fe10 -15.4(5) . .
O30 Fe9 O7 Fe10 -173(3) . .
O34 Fe9 O7 Fe10 -106.5(4) . .
O32 Fe9 O7 Fe10 69.4(4) . .
O6 Fe9 O7 Fe8 -12.5(3) . .
O35 Fe9 O7 Fe8 168.9(3) . .
O30 Fe9 O7 Fe8 11(3) . .
O34 Fe9 O7 Fe8 77.8(3) . .
O32 Fe9 O7 Fe8 -106.3(3) . .
C3 C1 O8 Fe8 126.5(7) . .
C3 C1 O8 Fe6 -10.7(11) . .
O7 Fe8 O8 C1 49.7(8) . .
O6 Fe8 O8 C1 135.3(8) . .
O4 Fe8 O8 C1 -51.9(8) 3_667 .
O33 Fe8 O8 C1 -155.6(12) . .
O9 Fe8 O8 C1 -132.2(8) 3_667 .
O7 Fe8 O8 Fe6 -168.2(3) . .
O6 Fe8 O8 Fe6 -82.6(3) . .
O4 Fe8 O8 Fe6 90.2(3) 3_667 .
O33 Fe8 O8 Fe6 -13.5(15) . .
O9 Fe8 O8 Fe6 9.9(3) 3_667 .
O5 Fe6 O8 C1 -129.1(7) . .
O4 Fe6 O8 C1 52.1(12) . .
O9 Fe6 O8 C1 136.9(7) 3_667 .
N1 Fe6 O8 C1 -16.2(7) . .
O9 Fe6 O8 C1 58.3(7) . .
O5 Fe6 O8 Fe8 83.8(3) . .
O4 Fe6 O8 Fe8 -95.0(8) . .
O9 Fe6 O8 Fe8 -10.2(3) 3_667 .
N1 Fe6 O8 Fe8 -163.2(3) . .
O9 Fe6 O8 Fe8 -88.8(3) . .
C3 C2 O9 Fe6 -123.4(7) . 3_667
C3 C2 O9 Fe8 109.5(7) . 3_667
C3 C2 O9 Fe6 0.1(9) . .
O5 Fe6 O9 C2 -121.6(18) . .
O4 Fe6 O9 C2 125.3(6) . .
O8 Fe6 O9 C2 -52.6(6) . .
O9 Fe6 O9 C2 -133.7(6) 3_667 .
N1 Fe6 O9 C2 26.0(6) . .
O5 Fe6 O9 Fe6 12.1(19) . 3_667
O4 Fe6 O9 Fe6 -101.0(3) . 3_667
O8 Fe6 O9 Fe6 81.1(3) . 3_667
O9 Fe6 O9 Fe6 0.0 3_667 3_667
N1 Fe6 O9 Fe6 159.7(3) . 3_667
O5 Fe6 O9 Fe8 110.3(18) . 3_667
O4 Fe6 O9 Fe8 -2.8(2) . 3_667
O8 Fe6 O9 Fe8 179.3(3) . 3_667
O9 Fe6 O9 Fe8 98.2(3) 3_667 3_667
N1 Fe6 O9 Fe8 -102.2(3) . 3_667
C7 C5 O11 Fe5 -64.6(11) . .
C7 C5 O11 Fe3 119.6(9) . .
O3 Fe5 O11 C5 -170.8(8) . .
O5 Fe5 O11 C5 99.0(9) . .
O12 Fe5 O11 C5 43.0(8) . .
O27 Fe5 O11 C5 -63.1(8) . .
O28' Fe5 O11 C5 -119(2) . .
O27' Fe5 O11 C5 -57(2) . .
O3 Fe5 O11 Fe3 6.2(3) . .
O5 Fe5 O11 Fe3 -84.0(6) . .
O12 Fe5 O11 Fe3 -140.0(3) . .
O27 Fe5 O11 Fe3 113.9(3) . .
O28' Fe5 O11 Fe3 58(2) . .
O27' Fe5 O11 Fe3 120(2) . .
O1 Fe3 O11 C5 131(2) . .
O3 Fe3 O11 C5 170.4(10) . .
O20 Fe3 O11 C5 -15.0(10) . .
O22 Fe3 O11 C5 74.4(10) . .
O24 Fe3 O11 C5 -97.9(10) . .
O1 Fe3 O11 Fe5 -45(2) . .
O3 Fe3 O11 Fe5 -6.2(3) . .
O20 Fe3 O11 Fe5 168.4(3) . .
O22 Fe3 O11 Fe5 -102.1(3) . .
O24 Fe3 O11 Fe5 85.6(3) . .
C7 C6 O12 Fe5 49.9(14) . .
C7 C6 O12 Fe7 -147.1(8) . .
O3 Fe5 O12 C6 -99.5(10) . .
O5 Fe5 O12 C6 169.8(10) . .
O11 Fe5 O12 C6 -35.5(10) . .
O27 Fe5 O12 C6 68.9(10) . .
O28' Fe5 O12 C6 93(7) . .
O27' Fe5 O12 C6 71(3) . .
O3 Fe5 O12 Fe7 93.7(5) . .
O5 Fe5 O12 Fe7 3.0(3) . .
O11 Fe5 O12 Fe7 157.7(4) . .
O27 Fe5 O12 Fe7 -97.9(4) . .
O28' Fe5 O12 Fe7 -74(7) . .
O27' Fe5 O12 Fe7 -96(3) . .
O6 Fe7 O12 C6 106.4(13) . .
O31 Fe7 O12 C6 -63.6(10) . .
O5 Fe7 O12 C6 -169.6(10) . .
O29 Fe7 O12 C6 42.9(10) . .
O6 Fe7 O12 Fe5 -87.0(11) . .
O31 Fe7 O12 Fe5 103.1(4) . .
O5 Fe7 O12 Fe5 -3.0(3) . .
O29 Fe7 O12 Fe5 -150.5(4) . .
O14 C9 O13 C8 -175.5(9) . .
N2 C9 O13 C8 6.0(11) . .
C7 C8 O13 C9 -7.8(11) . .
N2 C9 O14 Fe1 -10.1(16) . 4_576
O13 C9 O14 Fe1 171.6(6) . 4_576
O16 C10 O15 Fe1 -19(2) . .
C11 C10 O15 Fe1 -175.3(12) . .
C11' C10 O15 Fe1 142.0(9) . .
O1 Fe1 O15 C10 -2.4(12) . .
O19 Fe1 O15 C10 -100.8(12) . .
O17 Fe1 O15 C10 95.1(12) . .
O21 Fe1 O15 C10 167.7(15) . .
O14 Fe1 O15 C10 178.4(12) 4_575 .
O15 C10 O16 Fe2 -4.8(19) . .
C11 C10 O16 Fe2 151.9(10) . .
C11' C10 O16 Fe2 -167.5(7) . .
O2 Fe2 O16 C10 -102(2) . .
O1 Fe2 O16 C10 39.2(11) . .
O23 Fe2 O16 C10 133.7(11) . .
O38 Fe2 O16 C10 -143.1(12) 3_667 .
O18 Fe2 O16 C10 -59.0(11) . .
O18 C17 O17 Fe1 -17.1(18) . .
C18 C17 O17 Fe1 164.9(8) . .
O1 Fe1 O17 C17 40.6(11) . .
O15 Fe1 O17 C17 -56.7(10) . .
O19 Fe1 O17 C17 -138.6(13) . .
O21 Fe1 O17 C17 135.1(10) . .
O14 Fe1 O17 C17 -141.6(10) 4_575 .
O17 C17 O18 Fe2 -4.7(19) . .
C18 C17 O18 Fe2 173.3(8) . .
O2 Fe2 O18 C17 -101.1(11) . .
O1 Fe2 O18 C17 -4.0(11) . .
O23 Fe2 O18 C17 172.9(13) . .
O38 Fe2 O18 C17 164.3(11) 3_667 .
O16 Fe2 O18 C17 84.0(11) . .
O20 C24 O19 Fe1 17.0(17) . .
C25 C24 O19 Fe1 -153.9(10) . .
C25' C24 O19 Fe1 -169.0(12) . .
O1 Fe1 O19 C24 2.1(11) . .
O15 Fe1 O19 C24 98.9(10) . .
O17 Fe1 O19 C24 -178.7(11) . .
O21 Fe1 O19 C24 -93.4(10) . .
O14 Fe1 O19 C24 -175.7(11) 4_575 .
O19 C24 O20 Fe3 0.6(17) . .
C25 C24 O20 Fe3 172.0(9) . .
C25' C24 O20 Fe3 -172.6(13) . .
O1 Fe3 O20 C24 -30.3(10) . .
O3 Fe3 O20 C24 164.9(10) . .
O11 Fe3 O20 C24 146.0(10) . .
O22 Fe3 O20 C24 62.5(10) . .
O24 Fe3 O20 C24 -125.1(10) . .
O22 C31 O21 Fe1 10.4(16) . .
C32 C31 O21 Fe1 -167.0(7) . .
O1 Fe1 O21 C31 -42.0(9) . .
O15 Fe1 O21 C31 147.8(15) . .
O19 Fe1 O21 C31 56.9(9) . .
O17 Fe1 O21 C31 -139.1(9) . .
O14 Fe1 O21 C31 137.1(9) 4_575 .
O21 C31 O22 Fe3 12.8(18) . .
C32 C31 O22 Fe3 -169.7(7) . .
O1 Fe3 O22 C31 4.0(11) . .
O3 Fe3 O22 C31 101.9(11) . .
O20 Fe3 O22 C31 -94.1(11) . .
O11 Fe3 O22 C31 178.3(11) . .
O24 Fe3 O22 C31 -137.4(16) . .
O24 C38 O23 Fe2 -33.5(17) . .
C39' C38 O23 Fe2 136.7(11) . .
C39 C38 O23 Fe2 161.8(9) . .
O2 Fe2 O23 C38 119.0(10) . .
O1 Fe2 O23 C38 20.7(10) . .
O38 Fe2 O23 C38 -147.5(10) 3_667 .
O16 Fe2 O23 C38 -67.2(10) . .
O18 Fe2 O23 C38 -156.2(13) . .
O23 C38 O24 Fe3 -3.2(16) . .
C39' C38 O24 Fe3 -173.2(9) . .
C39 C38 O24 Fe3 157.9(10) . .
O1 Fe3 O24 C38 36.2(10) . .
O3 Fe3 O24 C38 -61.7(10) . .
O20 Fe3 O24 C38 133.7(10) . .
O11 Fe3 O24 C38 -138.6(10) . .
O22 Fe3 O24 C38 177.4(15) . .
O26 C45 O25 Fe4 -3.7(16) . .
C46 C45 O25 Fe4 -172.7(7) . .
C46' C45 O25 Fe4 155.5(10) . .
O4 Fe4 O25 C45 97.1(9) . .
O3 Fe4 O25 C45 -128.8(8) . .
O2 Fe4 O25 C45 -14.5(9) . .
O28' Fe4 O25 C45 -176(3) . .
O25 C45 O26 Fe10 -16.4(17) . 3_667
C46 C45 O26 Fe10 152.0(8) . 3_667
C46' C45 O26 Fe10 -175.8(10) . 3_667
O30 C59 O29 Fe7 8.8(16) . .
C60 C59 O29 Fe7 -166.8(8) . .
O6 Fe7 O29 C59 36.9(9) . .
O31 Fe7 O29 C59 -64.9(9) . .
O5 Fe7 O29 C59 144.8(8) . .
O12 Fe7 O29 C59 -156.6(9) . .
O29 C59 O30 Fe9 -35.5(16) . .
C60 C59 O30 Fe9 140.2(9) . .
O6 Fe9 O30 C59 5.5(10) . .
O7 Fe9 O30 C59 -18(4) . .
O35 Fe9 O30 C59 -175.9(10) . .
O34 Fe9 O30 C59 -84.7(10) . .
O32 Fe9 O30 C59 99.3(10) . .
O32 C66 O31 Fe7 -17.5(17) . .
C67 C66 O31 Fe7 162.3(10) . .
O6 Fe7 O31 C66 -11.4(10) . .
O5 Fe7 O31 C66 -116.4(9) . .
O12 Fe7 O31 C66 165.9(9) . .
O29 Fe7 O31 C66 82.1(10) . .
O31 C66 O32 Fe9 14.1(18) . .
C67 C66 O32 Fe9 -165.7(10) . .
O6 Fe9 O32 C66 15.5(10) . .
O7 Fe9 O32 C66 99.7(10) . .
O35 Fe9 O32 C66 -165.3(10) . .
O30 Fe9 O32 C66 -75.8(10) . .
O34 Fe9 O32 C66 173(4) . .
O34 C73 O33 Fe8 7.4(14) . .
C74' C73 O33 Fe8 -165.3(11) . .
C74 C73 O33 Fe8 -170.8(8) . .
O7 Fe8 O33 C73 34.7(8) . .
O6 Fe8 O33 C73 -51.0(7) . .
O4 Fe8 O33 C73 135.5(7) 3_667 .
O8 Fe8 O33 C73 -120.3(13) . .
O9 Fe8 O33 C73 -143.1(7) 3_667 .
O33 C73 O34 Fe9 0.0(14) . .
C74' C73 O34 Fe9 172.6(11) . .
C74 C73 O34 Fe9 178.1(8) . .
O6 Fe9 O34 C73 37.8(8) . .
O7 Fe9 O34 C73 -46.4(8) . .
O35 Fe9 O34 C73 -141.3(8) . .
O30 Fe9 O34 C73 129.0(8) . .
O32 Fe9 O34 C73 -120(4) . .
O36 C80 O35 Fe9 -43.4(15) . .
C81 C80 O35 Fe9 136.0(9) . .
O6 Fe9 O35 C80 -17(10) . .
O7 Fe9 O35 C80 40.9(9) . .
O30 Fe9 O35 C80 -141.1(9) . .
O34 Fe9 O35 C80 130.0(9) . .
O32 Fe9 O35 C80 -48.4(9) . .
O35 C80 O36 Fe10 13.1(17) . .
C81 C80 O36 Fe10 -166.4(8) . .
O7 Fe10 O36 C80 6.3(11) . .
O2 Fe10 O36 C80 -165.3(10) 3_667 .
O37 Fe10 O36 C80 111.4(10) . .
O26 Fe10 O36 C80 -91.8(10) 3_667 .
O38 C87 O37 Fe10 7.5(16) . .
C88' C87 O37 Fe10 -177.4(9) . .
C88 C87 O37 Fe10 -163.4(8) . .
O7 Fe10 O37 C87 -131.5(9) . .
O2 Fe10 O37 C87 -28.3(9) 3_667 .
O26 Fe10 O37 C87 71.2(12) 3_667 .
O36 Fe10 O37 C87 130.1(9) . .
O37 C87 O38 Fe2 -8.6(15) . 3_667
C88' C87 O38 Fe2 176.3(9) . 3_667
C88 C87 O38 Fe2 162.2(7) . 3_667
