#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:31:51 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179923 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/18/7021875.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_7021875
loop_
_publ_author_name
'Milunovic, Miljan N. M.'
'Martins, Luísa M D R S'
'Alegria, Elisabete C. B. A.'
'Pombeiro, Armando J. L.'
'Krachler, Regina'
'Trettenhahn, Günter'
'Turta, Constantin'
'Shova, Sergiu'
'Arion, Vladimir B.'
_publ_section_title
;
 Hexanuclear and undecanuclear iron(iii) carboxylates as catalyst
 precursors for cyclohexane oxidation.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14388
_journal_page_last               14401
_journal_paper_doi               10.1039/c3dt50966d
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C175.25 H220.85 Cl Fe11 N3.75 O97.05'
_chemical_formula_weight         4582.51
_chemical_name_systematic
;
[Chlorido-tris(miu₄-oxido)-pentakis(miu₃-oxido)-pentadecakis(miu₂-hapto¹:hapto¹-
3,4,5-trimethoxybenzoato)-(miu₂-hapto¹:hapto²-trimethoxybenzoato)-tris(dimethyl-
formamide/aquo)-undeca-iron(III)]diethyl ether-dimethylformamide-water solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.197(4)
_cell_angle_beta                 87.186(4)
_cell_angle_gamma                71.921(4)
_cell_formula_units_Z            2
_cell_length_a                   19.4468(13)
_cell_length_b                   23.6865(16)
_cell_length_c                   25.9226(17)
_cell_measurement_reflns_used    9838
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.14
_cell_volume                     11109.8(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 20087)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8 APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.1049
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            1136302
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.800
_exptl_absorpt_correction_T_max  0.7670
_exptl_absorpt_correction_T_min  0.7402
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4756
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         2.179
_refine_diff_density_min         -1.749
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2737
_refine_ls_number_reflns         43612
_refine_ls_number_restraints     107
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1366
_refine_ls_R_factor_gt           0.0824
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1432P)²+65.1447P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2336
_refine_ls_wR_factor_ref         0.2720
_reflns_number_gt                29672
_reflns_number_total             43612
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50966d.txt
_cod_data_source_block           MIMI66N2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7021875
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.68608(4) 0.23041(4) 0.88350(3) 0.02385(19) Uani 1 1 d . . .
Fe2 Fe 0.74934(4) 0.20832(4) 0.75497(3) 0.02200(18) Uani 1 1 d . . .
Fe3 Fe 0.78342(4) 0.30696(4) 0.79435(3) 0.02140(18) Uani 1 1 d . . .
Fe4 Fe 0.85932(4) 0.17640(4) 0.84454(3) 0.01975(17) Uani 1 1 d . . .
Fe5 Fe 0.79049(4) 0.31556(4) 0.65829(3) 0.02229(18) Uani 1 1 d . . .
Fe6 Fe 0.91136(4) 0.09511(4) 0.74130(3) 0.02100(18) Uani 1 1 d . . .
Fe7 Fe 0.92215(4) 0.21898(3) 0.73643(3) 0.01839(17) Uani 1 1 d . . .
Fe8 Fe 0.96542(4) 0.28082(4) 0.81690(3) 0.02163(18) Uani 1 1 d . . .
Fe9 Fe 0.95725(4) 0.25509(4) 0.60937(3) 0.02039(18) Uani 1 1 d . . .
Fe10 Fe 1.05112(4) 0.13631(4) 0.67311(3) 0.02015(18) Uani 1 1 d . . .
Fe11 Fe 1.06356(4) 0.26687(4) 0.70350(3) 0.02104(18) Uani 1 1 d . . .
Cl1 Cl 1.05215(9) 0.22302(7) 0.87592(6) 0.0348(3) Uani 1 1 d . . .
O1 O 0.75556(19) 0.23001(17) 0.82841(15) 0.0203(8) Uani 1 1 d . . .
O2 O 0.7676(2) 0.28566(17) 0.72824(15) 0.0224(8) Uani 1 1 d . . .
O3 O 0.8538(2) 0.16752(17) 0.76689(15) 0.0222(8) Uani 1 1 d . . .
O4 O 0.88390(19) 0.24999(16) 0.80655(14) 0.0190(8) Uani 1 1 d . . .
O5 O 0.88971(19) 0.26308(17) 0.66745(15) 0.0204(8) Uani 1 1 d . . .
O6 O 0.9821(2) 0.14015(17) 0.72748(14) 0.0208(8) Uani 1 1 d . . .
O7 O 0.9946(2) 0.25216(17) 0.75457(14) 0.0218(8) Uani 1 1 d . . .
O8 O 1.0381(2) 0.22266(17) 0.65836(15) 0.0212(8) Uani 1 1 d . . .
O13 O 0.8210(2) 0.37538(19) 0.76111(16) 0.0296(9) Uani 1 1 d . . .
O14 O 0.8068(2) 0.39088(19) 0.67370(17) 0.0319(10) Uani 1 1 d . . .
C1 C 0.8076(3) 0.4092(3) 0.7157(2) 0.0282(13) Uani 1 1 d . . .
C2 C 0.7904(4) 0.4761(3) 0.7123(3) 0.0318(14) Uani 1 1 d . . .
C3 C 0.7969(4) 0.4979(3) 0.7564(3) 0.0427(17) Uani 1 1 d . . .
H3 H 0.8138 0.4709 0.7889 0.051 Uiso 1 1 calc R . .
C4 C 0.7786(5) 0.5591(3) 0.7528(3) 0.0486(19) Uani 1 1 d D A .
C5 C 0.7517(4) 0.5997(3) 0.7050(3) 0.0454(18) Uani 1 1 d . . .
C6 C 0.7442(4) 0.5765(3) 0.6614(3) 0.0444(17) Uani 1 1 d . . .
C7 C 0.7650(4) 0.5148(3) 0.6641(3) 0.0372(15) Uani 1 1 d . . .
H7 H 0.7622 0.4988 0.6338 0.045 Uiso 1 1 calc R . .
O15 O 0.7836(5) 0.5874(3) 0.7936(2) 0.078(2) Uani 1 1 d D . .
O16 O 0.7308(3) 0.6612(2) 0.7043(3) 0.0620(16) Uani 1 1 d . . .
O17 O 0.7145(4) 0.6194(2) 0.6170(2) 0.0653(17) Uani 1 1 d . . .
C8 C 0.8261(8) 0.5470(6) 0.8393(5) 0.079(4) Uiso 0.68 1 d PD A 1
H8A H 0.8269 0.5703 0.8663 0.118 Uiso 0.68 1 calc PR A 1
H8B H 0.8757 0.5285 0.8285 0.118 Uiso 0.68 1 calc PR A 1
H8C H 0.8041 0.5152 0.8537 0.118 Uiso 0.68 1 calc PR A 1
C8X C 0.7949(11) 0.5478(7) 0.8458(5) 0.079(4) Uiso 0.32 1 d PD A 2
H8XA H 0.7976 0.5711 0.8724 0.118 Uiso 0.32 1 calc PR A 2
H8XB H 0.8401 0.5145 0.8463 0.118 Uiso 0.32 1 calc PR A 2
H8XC H 0.7544 0.5311 0.8537 0.118 Uiso 0.32 1 calc PR A 2
C9 C 0.7700(7) 0.6940(4) 0.6701(5) 0.083(3) Uani 1 1 d . . .
H9A H 0.7516 0.7369 0.6724 0.125 Uiso 1 1 calc R . .
H9B H 0.7643 0.6899 0.6338 0.125 Uiso 1 1 calc R . .
H9C H 0.8213 0.6781 0.6803 0.125 Uiso 1 1 calc R . .
C10 C 0.7039(5) 0.5967(4) 0.5721(3) 0.062(2) Uani 1 1 d . . .
H10A H 0.6828 0.6307 0.5431 0.093 Uiso 1 1 calc R . .
H10B H 0.6712 0.5721 0.5810 0.093 Uiso 1 1 calc R . .
H10C H 0.7506 0.5717 0.5613 0.093 Uiso 1 1 calc R . .
O18 O 0.9979(2) 0.35342(18) 0.79324(17) 0.0287(9) Uani 1 1 d . . .
O19 O 1.0972(2) 0.31917(19) 0.74650(16) 0.0275(9) Uani 1 1 d . . .
C11 C 1.0578(3) 0.3553(3) 0.7731(2) 0.0265(13) Uani 1 1 d . . .
C12 C 1.0844(4) 0.4054(3) 0.7837(3) 0.0355(15) Uani 1 1 d . . .
C13 C 1.0468(4) 0.4390(4) 0.8199(3) 0.0477(19) Uani 1 1 d . . .
H13 H 1.0045 0.4319 0.8361 0.057 Uiso 1 1 calc R . .
C14 C 1.0734(5) 0.4845(4) 0.8322(4) 0.062(3) Uani 1 1 d . . .
C15 C 1.1321(5) 0.4969(4) 0.8069(4) 0.057(2) Uani 1 1 d . . .
C16 C 1.1677(4) 0.4636(3) 0.7687(3) 0.0456(18) Uani 1 1 d . . .
C17 C 1.1437(4) 0.4175(3) 0.7571(3) 0.0377(15) Uani 1 1 d . . .
H17 H 1.1676 0.3948 0.7315 0.045 Uiso 1 1 calc R . .
C18 C 1.0150(9) 0.5699(4) 0.8689(6) 0.060(3) Uani 0.60 1 d PD B 1
H18A H 0.9927 0.5833 0.9009 0.090 Uiso 0.60 1 calc PR B 1
H18B H 0.9790 0.5848 0.8402 0.090 Uiso 0.60 1 calc PR B 1
H18C H 1.0555 0.5861 0.8591 0.090 Uiso 0.60 1 calc PR B 1
O20 O 1.0413(6) 0.5043(4) 0.8788(4) 0.053(2) Uani 0.60 1 d PD B 1
C18X C 0.9598(8) 0.5419(9) 0.8627(10) 0.060(3) Uani 0.40 1 d PD B 2
H18D H 0.9372 0.5780 0.8777 0.090 Uiso 0.40 1 calc PR B 2
H18E H 0.9546 0.5060 0.8872 0.090 Uiso 0.40 1 calc PR B 2
H18F H 0.9361 0.5462 0.8290 0.090 Uiso 0.40 1 calc PR B 2
O20X O 1.0359(8) 0.5352(7) 0.8543(6) 0.053(2) Uani 0.40 1 d PD B 2
O21 O 1.1588(4) 0.5382(3) 0.8211(4) 0.084(2) Uani 1 1 d . . .
O22 O 1.2258(3) 0.4791(3) 0.7459(3) 0.0628(16) Uani 1 1 d . B .
C19 C 1.1499(8) 0.5910(6) 0.7824(7) 0.122(6) Uani 1 1 d . B .
H19A H 1.1706 0.6184 0.7953 0.183 Uiso 1 1 calc R . .
H19B H 1.0983 0.6111 0.7745 0.183 Uiso 1 1 calc R . .
H19C H 1.1747 0.5803 0.7502 0.183 Uiso 1 1 calc R . .
C20 C 1.2544(5) 0.4566(5) 0.7000(4) 0.066(3) Uani 1 1 d . . .
H20A H 1.2958 0.4708 0.6879 0.099 Uiso 1 1 calc R B .
H20B H 1.2170 0.4712 0.6723 0.099 Uiso 1 1 calc R . .
H20C H 1.2702 0.4122 0.7083 0.099 Uiso 1 1 calc R . .
O23 O 0.9657(2) 0.33866(17) 0.59118(16) 0.0250(9) Uani 1 1 d . . .
O24 O 0.9941(2) 0.35047(18) 0.67060(16) 0.0261(9) Uani 1 1 d . . .
C21 C 0.9705(3) 0.3720(3) 0.6237(2) 0.0251(12) Uani 1 1 d . . .
C22 C 0.9477(3) 0.4389(3) 0.6050(2) 0.0289(13) Uani 1 1 d . . .
C23 C 0.9564(3) 0.4755(3) 0.6379(3) 0.0290(13) Uani 1 1 d . . .
H23 H 0.9756 0.4581 0.6726 0.035 Uiso 1 1 calc R . .
C24 C 0.9368(4) 0.5380(3) 0.6198(3) 0.0369(15) Uani 1 1 d . . .
C25 C 0.9098(4) 0.5628(3) 0.5685(3) 0.0417(17) Uani 1 1 d . . .
C26 C 0.9005(4) 0.5254(3) 0.5365(3) 0.0379(16) Uani 1 1 d . . .
C27 C 0.9195(4) 0.4630(3) 0.5546(2) 0.0319(14) Uani 1 1 d . . .
H27 H 0.9131 0.4375 0.5326 0.038 Uiso 1 1 calc R . .
O25 O 0.9438(3) 0.5782(2) 0.6489(2) 0.0456(12) Uani 1 1 d . . .
O26 O 0.8910(3) 0.6245(2) 0.5509(2) 0.0530(15) Uani 1 1 d . . .
O27 O 0.8718(3) 0.5540(2) 0.4869(2) 0.0565(15) Uani 1 1 d . . .
C28 C 0.9681(5) 0.5545(3) 0.7025(3) 0.0496(19) Uani 1 1 d . . .
H28A H 0.9708 0.5876 0.7188 0.074 Uiso 1 1 calc R . .
H28B H 1.0161 0.5245 0.7035 0.074 Uiso 1 1 calc R . .
H28C H 0.9340 0.5353 0.7219 0.074 Uiso 1 1 calc R . .
C29 C 0.9439(6) 0.6426(4) 0.5159(4) 0.076(3) Uani 1 1 d . . .
H29A H 0.9280 0.6867 0.5045 0.114 Uiso 1 1 calc R . .
H29B H 0.9489 0.6237 0.4851 0.114 Uiso 1 1 calc R . .
H29C H 0.9906 0.6295 0.5345 0.114 Uiso 1 1 calc R . .
C30 C 0.8764(6) 0.5154(4) 0.4496(3) 0.067(3) Uani 1 1 d . . .
H30A H 0.8546 0.5401 0.4159 0.101 Uiso 1 1 calc R . .
H30B H 0.8504 0.4861 0.4632 0.101 Uiso 1 1 calc R . .
H30C H 0.9273 0.4937 0.4445 0.101 Uiso 1 1 calc R . .
O28 O 1.1383(2) 0.2916(2) 0.64924(17) 0.0315(10) Uani 1 1 d . . .
C31 C 1.1602(4) 0.2732(4) 0.6092(3) 0.0443(18) Uani 1 1 d . . .
H31 H 1.1392 0.2460 0.5988 0.053 Uiso 1 1 calc R . .
N1 N 1.2111(3) 0.2881(4) 0.5788(2) 0.0504(17) Uani 1 1 d . . .
C32 C 1.2453(4) 0.3297(4) 0.5903(3) 0.0463(18) Uani 1 1 d . . .
H32A H 1.2236 0.3449 0.6217 0.070 Uiso 1 1 calc R . .
H32B H 1.2386 0.3637 0.5603 0.070 Uiso 1 1 calc R . .
H32C H 1.2971 0.3089 0.5968 0.070 Uiso 1 1 calc R . .
C33 C 1.2335(6) 0.2684(6) 0.5286(4) 0.086(4) Uani 1 1 d . . .
H33A H 1.2832 0.2408 0.5322 0.129 Uiso 1 1 calc R . .
H33B H 1.2312 0.3038 0.5007 0.129 Uiso 1 1 calc R . .
H33C H 1.2011 0.2473 0.5194 0.129 Uiso 1 1 calc R . .
O29 O 1.0327(2) 0.22408(18) 0.55282(16) 0.0257(9) Uani 1 1 d . . .
O30 O 1.1038(2) 0.13646(18) 0.60103(16) 0.0253(9) Uani 1 1 d . . .
C34 C 1.0860(3) 0.1757(3) 0.5592(2) 0.0216(11) Uani 1 1 d . . .
C35 C 1.1337(3) 0.1656(3) 0.5125(2) 0.0284(13) Uani 1 1 d . . .
C36 C 1.2000(5) 0.1216(4) 0.5188(3) 0.056(2) Uani 1 1 d . C .
H36 H 1.2134 0.0949 0.5519 0.068 Uiso 1 1 calc R . .
C37 C 1.2477(5) 0.1161(4) 0.4766(3) 0.072(3) Uani 1 1 d D . .
C38 C 1.2242(4) 0.1509(3) 0.4261(3) 0.0444(18) Uani 1 1 d . C .
C39 C 1.1558(4) 0.1935(3) 0.4201(2) 0.0327(14) Uani 1 1 d . . .
C40 C 1.1102(4) 0.2015(3) 0.4633(3) 0.0348(15) Uani 1 1 d . C .
H40 H 1.0639 0.2311 0.4591 0.042 Uiso 1 1 calc R . .
O31 O 1.3038(6) 0.0621(4) 0.4736(4) 0.053(2) Uani 0.50 1 d PD C 1
C41 C 1.3135(9) 0.0157(7) 0.5199(6) 0.054(3) Uani 0.50 1 d PD C 1
H41A H 1.3536 -0.0198 0.5149 0.081 Uiso 0.50 1 calc PR C 1
H41B H 1.2691 0.0042 0.5265 0.081 Uiso 0.50 1 calc PR C 1
H41C H 1.3243 0.0307 0.5501 0.081 Uiso 0.50 1 calc PR C 1
O31X O 1.3232(4) 0.0902(5) 0.4857(4) 0.053(2) Uani 0.50 1 d PD C 2
C41X C 1.3617(8) 0.0782(8) 0.5343(6) 0.054(3) Uani 0.50 1 d PD C 2
H41D H 1.4136 0.0604 0.5288 0.081 Uiso 0.50 1 calc PR C 2
H41E H 1.3446 0.0497 0.5607 0.081 Uiso 0.50 1 calc PR C 2
H41F H 1.3535 0.1161 0.5467 0.081 Uiso 0.50 1 calc PR C 2
O32 O 1.2644(4) 0.1457(3) 0.3821(2) 0.0665(18) Uani 1 1 d . . .
O33 O 1.1373(3) 0.2241(3) 0.36939(19) 0.0500(13) Uani 1 1 d . C .
C42 C 1.3316(9) 0.1420(9) 0.3792(7) 0.069(4) Uani 0.57 1 d P C 1
H42A H 1.3483 0.1385 0.3433 0.104 Uiso 0.57 1 calc PR C 1
H42B H 1.3596 0.1062 0.4042 0.104 Uiso 0.57 1 calc PR C 1
H42C H 1.3382 0.1784 0.3877 0.104 Uiso 0.57 1 calc PR C 1
C42X C 1.3242(12) 0.0955(12) 0.3769(9) 0.069(4) Uani 0.43 1 d P C 2
H42D H 1.3441 0.1024 0.3415 0.104 Uiso 0.43 1 calc PR C 2
H42E H 1.3089 0.0590 0.3822 0.104 Uiso 0.43 1 calc PR C 2
H42F H 1.3614 0.0900 0.4032 0.104 Uiso 0.43 1 calc PR C 2
C43 C 1.0680(5) 0.2725(4) 0.3619(3) 0.058(2) Uani 1 1 d . . .
H43A H 1.0603 0.2911 0.3244 0.087 Uiso 1 1 calc R C .
H43B H 1.0686 0.3033 0.3819 0.087 Uiso 1 1 calc R . .
H43C H 1.0288 0.2555 0.3744 0.087 Uiso 1 1 calc R . .
O34 O 0.7567(2) 0.2607(2) 0.62043(16) 0.0313(10) Uani 1 1 d . . .
O35 O 0.7293(2) 0.1931(2) 0.68502(16) 0.0284(9) Uani 1 1 d . . .
C44 C 0.7329(3) 0.2170(3) 0.6374(2) 0.0270(13) Uani 1 1 d . . .
C45 C 0.7036(3) 0.1914(3) 0.5978(2) 0.0290(13) Uani 1 1 d . . .
C46 C 0.6692(4) 0.1478(3) 0.6162(2) 0.0346(15) Uani 1 1 d . . .
H46 H 0.6646 0.1342 0.6529 0.042 Uiso 1 1 calc R . .
C47 C 0.6415(5) 0.1245(4) 0.5795(3) 0.0461(18) Uani 1 1 d . . .
C48 C 0.6473(5) 0.1453(4) 0.5256(3) 0.052(2) Uani 1 1 d . D .
C49 C 0.6850(4) 0.1872(4) 0.5076(3) 0.0443(18) Uani 1 1 d . . .
C50 C 0.7128(3) 0.2109(3) 0.5450(2) 0.0307(14) Uani 1 1 d . . .
H50 H 0.7376 0.2400 0.5336 0.037 Uiso 1 1 calc R . .
O36 O 0.6058(4) 0.0814(3) 0.5923(2) 0.0655(18) Uani 1 1 d . . .
O37 O 0.6207(4) 0.1224(3) 0.4891(2) 0.072(2) Uani 1 1 d . . .
O38 O 0.6922(4) 0.2004(3) 0.4550(2) 0.0605(16) Uani 1 1 d . . .
C51 C 0.6031(6) 0.0560(5) 0.6471(3) 0.066(3) Uani 1 1 d . . .
H51A H 0.5767 0.0262 0.6515 0.100 Uiso 1 1 calc R . .
H51B H 0.5784 0.0882 0.6660 0.100 Uiso 1 1 calc R . .
H51C H 0.6525 0.0360 0.6612 0.100 Uiso 1 1 calc R . .
C52 C 0.5400(14) 0.1541(12) 0.4800(11) 0.094(5) Uiso 0.50 1 d P D 1
H52A H 0.5220 0.1372 0.4539 0.140 Uiso 0.50 1 calc PR D 1
H52B H 0.5316 0.1976 0.4669 0.140 Uiso 0.50 1 calc PR D 1
H52C H 0.5146 0.1479 0.5132 0.140 Uiso 0.50 1 calc PR D 1
C52X C 0.6695(14) 0.0484(12) 0.4912(11) 0.094(5) Uiso 0.50 1 d P D 2
H52D H 0.6499 0.0327 0.4650 0.140 Uiso 0.50 1 calc PR D 2
H52E H 0.6666 0.0245 0.5264 0.140 Uiso 0.50 1 calc PR D 2
H52F H 0.7202 0.0454 0.4833 0.140 Uiso 0.50 1 calc PR D 2
C53 C 0.7362(5) 0.2382(4) 0.4358(3) 0.051(2) Uani 1 1 d . . .
H53A H 0.7374 0.2448 0.3972 0.076 Uiso 1 1 calc R . .
H53B H 0.7854 0.2184 0.4502 0.076 Uiso 1 1 calc R . .
H53C H 0.7160 0.2772 0.4467 0.076 Uiso 1 1 calc R . .
O39 O 0.9575(2) 0.16406(18) 0.61754(15) 0.0242(8) Uani 1 1 d . . .
O40 O 0.8757(2) 0.12630(19) 0.66525(16) 0.0276(9) Uani 1 1 d . . .
C54 C 0.9093(3) 0.1366(3) 0.6233(2) 0.0222(12) Uani 1 1 d . . .
C55 C 0.8928(3) 0.1126(3) 0.5779(2) 0.0259(12) Uani 1 1 d . . .
C56 C 0.8602(4) 0.0677(3) 0.5894(3) 0.0364(15) Uani 1 1 d . . .
H56 H 0.8458 0.0549 0.6243 0.044 Uiso 1 1 calc R . .
C57 C 0.8488(4) 0.0415(3) 0.5480(3) 0.0415(17) Uani 1 1 d . E .
C58 C 0.8693(3) 0.0599(3) 0.4979(3) 0.0320(14) Uani 1 1 d . . .
C59 C 0.9020(3) 0.1062(3) 0.4863(2) 0.0299(13) Uani 1 1 d . . .
C60 C 0.9147(3) 0.1334(3) 0.5274(2) 0.0281(13) Uani 1 1 d . . .
H60 H 0.9372 0.1645 0.5208 0.034 Uiso 1 1 calc R . .
O41 O 0.8193(5) -0.0052(3) 0.5559(2) 0.080(2) Uani 1 1 d . . .
O42 O 0.8566(3) 0.0342(2) 0.45762(18) 0.0414(12) Uani 1 1 d . . .
O43 O 0.9194(3) 0.1215(3) 0.43558(18) 0.0483(13) Uani 1 1 d . . .
C61 C 0.7877(10) -0.0180(8) 0.6074(6) 0.058(4) Uani 0.59 1 d P E 1
H61A H 0.7682 -0.0518 0.6090 0.087 Uiso 0.59 1 calc PR E 1
H61B H 0.7487 0.0180 0.6129 0.087 Uiso 0.59 1 calc PR E 1
H61C H 0.8251 -0.0289 0.6349 0.087 Uiso 0.59 1 calc PR E 1
C61X C 0.8387(15) -0.0480(11) 0.6145(9) 0.058(4) Uani 0.41 1 d P E 2
H61D H 0.8166 -0.0806 0.6186 0.087 Uiso 0.41 1 calc PR E 2
H61E H 0.8197 -0.0235 0.6413 0.087 Uiso 0.41 1 calc PR E 2
H61F H 0.8913 -0.0655 0.6189 0.087 Uiso 0.41 1 calc PR E 2
C62 C 0.9161(4) -0.0177(3) 0.4511(3) 0.0414(16) Uani 1 1 d . . .
H62A H 0.9051 -0.0345 0.4221 0.062 Uiso 1 1 calc R . .
H62B H 0.9239 -0.0485 0.4837 0.062 Uiso 1 1 calc R . .
H62C H 0.9599 -0.0056 0.4431 0.062 Uiso 1 1 calc R . .
C63 C 0.9645(6) 0.1578(5) 0.4252(3) 0.071(3) Uani 1 1 d . . .
H63A H 0.9734 0.1661 0.3873 0.107 Uiso 1 1 calc R . .
H63B H 1.0106 0.1368 0.4443 0.107 Uiso 1 1 calc R . .
H63C H 0.9414 0.1961 0.4368 0.107 Uiso 1 1 calc R . .
O44 O 0.7335(2) 0.1269(2) 0.78229(16) 0.0287(9) Uani 1 1 d . . .
O45 O 0.8276(2) 0.05892(19) 0.75236(17) 0.0295(9) Uani 1 1 d . . .
C64 C 0.7617(3) 0.0777(3) 0.7672(2) 0.0265(13) Uani 1 1 d . . .
C65 C 0.7157(4) 0.0367(3) 0.7685(2) 0.0326(14) Uani 1 1 d . . .
C66 C 0.6431(4) 0.0596(4) 0.7790(3) 0.0433(17) Uani 1 1 d . . .
H66 H 0.6237 0.0997 0.7849 0.052 Uiso 1 1 calc R . .
C67 C 0.5990(4) 0.0235(4) 0.7808(4) 0.055(2) Uani 1 1 d . . .
C68 C 0.6267(4) -0.0352(4) 0.7713(3) 0.0497(19) Uani 1 1 d . . .
C69 C 0.7000(4) -0.0574(3) 0.7594(3) 0.0414(16) Uani 1 1 d . . .
C70 C 0.7459(4) -0.0217(3) 0.7579(3) 0.0355(15) Uani 1 1 d . . .
H70 H 0.7957 -0.0366 0.7499 0.043 Uiso 1 1 calc R . .
O46 O 0.5245(3) 0.0427(3) 0.7892(4) 0.083(2) Uani 1 1 d . . .
O47 O 0.5834(4) -0.0711(3) 0.7688(3) 0.0712(19) Uani 1 1 d . . .
O48 O 0.7220(3) -0.1151(2) 0.7499(2) 0.0495(13) Uani 1 1 d . . .
C71 C 0.4914(6) 0.1041(5) 0.7947(7) 0.115(6) Uani 1 1 d . . .
H71A H 0.4394 0.1113 0.8002 0.172 Uiso 1 1 calc R . .
H71B H 0.4989 0.1315 0.7626 0.172 Uiso 1 1 calc R . .
H71C H 0.5131 0.1115 0.8249 0.172 Uiso 1 1 calc R . .
C72 C 0.5539(8) -0.0906(7) 0.8166(6) 0.110(5) Uani 1 1 d . . .
H72A H 0.5241 -0.1156 0.8113 0.165 Uiso 1 1 calc R . .
H72B H 0.5238 -0.0553 0.8302 0.165 Uiso 1 1 calc R . .
H72C H 0.5929 -0.1145 0.8420 0.165 Uiso 1 1 calc R . .
C73 C 0.7969(5) -0.1395(4) 0.7400(4) 0.056(2) Uani 1 1 d . . .
H73A H 0.8067 -0.1807 0.7337 0.084 Uiso 1 1 calc R . .
H73B H 0.8254 -0.1408 0.7706 0.084 Uiso 1 1 calc R . .
H73C H 0.8103 -0.1140 0.7089 0.084 Uiso 1 1 calc R . .
O49 O 0.6404(2) 0.2469(2) 0.75573(17) 0.0309(10) Uani 1 1 d . . .
O50 O 0.6019(2) 0.2318(2) 0.83874(18) 0.0373(11) Uani 1 1 d . . .
C74 C 0.5930(3) 0.2449(3) 0.7897(3) 0.0305(14) Uani 1 1 d . . .
C75 C 0.5168(3) 0.2606(3) 0.7687(3) 0.0320(14) Uani 1 1 d . . .
C76 C 0.4591(4) 0.2860(3) 0.7987(3) 0.0404(16) Uani 1 1 d . . .
H76 H 0.4668 0.2918 0.8329 0.049 Uiso 1 1 calc R . .
C77 C 0.3895(4) 0.3026(4) 0.7778(3) 0.0439(18) Uani 1 1 d . . .
C78 C 0.3782(3) 0.2896(3) 0.7294(3) 0.0384(16) Uani 1 1 d . . .
C79 C 0.4372(3) 0.2647(3) 0.6992(3) 0.0369(15) Uani 1 1 d . . .
C80 C 0.5075(3) 0.2507(3) 0.7196(3) 0.0362(15) Uani 1 1 d . . .
H80 H 0.5483 0.2345 0.6995 0.043 Uiso 1 1 calc R . .
O51 O 0.3275(3) 0.3321(3) 0.8014(2) 0.0612(17) Uani 1 1 d . . .
O52 O 0.3096(2) 0.3042(3) 0.7088(2) 0.0457(13) Uani 1 1 d . . .
O53 O 0.4200(3) 0.2554(3) 0.6519(2) 0.0531(15) Uani 1 1 d . . .
C81 C 0.3369(5) 0.3642(6) 0.8404(4) 0.085(4) Uani 1 1 d . . .
H81A H 0.2896 0.3834 0.8545 0.128 Uiso 1 1 calc R . .
H81B H 0.3591 0.3953 0.8243 0.128 Uiso 1 1 calc R . .
H81C H 0.3682 0.3357 0.8690 0.128 Uiso 1 1 calc R . .
C82 C 0.2705(4) 0.2643(5) 0.7355(4) 0.064(2) Uani 1 1 d . . .
H82A H 0.2221 0.2765 0.7196 0.097 Uiso 1 1 calc R . .
H82B H 0.2662 0.2668 0.7729 0.097 Uiso 1 1 calc R . .
H82C H 0.2965 0.2226 0.7322 0.097 Uiso 1 1 calc R . .
C83 C 0.4795(6) 0.2297(7) 0.6203(5) 0.102(5) Uani 1 1 d . . .
H83A H 0.4610 0.2250 0.5875 0.153 Uiso 1 1 calc R . .
H83B H 0.5084 0.1900 0.6398 0.153 Uiso 1 1 calc R . .
H83C H 0.5097 0.2566 0.6122 0.153 Uiso 1 1 calc R . .
O54 O 0.8264(2) 0.10599(18) 0.87762(16) 0.0260(9) Uani 1 1 d . . .
O55 O 0.7095(2) 0.13963(18) 0.90140(16) 0.0270(9) Uani 1 1 d . . .
C84 C 0.7656(3) 0.0986(3) 0.8916(2) 0.0242(12) Uani 1 1 d . . .
C85 C 0.7606(3) 0.0353(3) 0.8983(2) 0.0298(13) Uani 1 1 d . G .
C86 C 0.8186(3) -0.0095(3) 0.8828(2) 0.0305(13) Uani 1 1 d . . .
H86 H 0.8618 -0.0009 0.8705 0.037 Uiso 1 1 calc R . .
C87 C 0.8121(4) -0.0663(3) 0.8856(3) 0.0355(15) Uani 1 1 d . G .
C88 C 0.7484(5) -0.0787(4) 0.9030(4) 0.060(2) Uani 1 1 d D . .
C89 C 0.6906(5) -0.0330(4) 0.9176(5) 0.074(3) Uani 1 1 d . F .
C90 C 0.6963(4) 0.0245(4) 0.9150(3) 0.0484(19) Uani 1 1 d . . .
H90 H 0.6569 0.0558 0.9245 0.058 Uiso 1 1 calc R G .
O56 O 0.8642(3) -0.1134(2) 0.8704(2) 0.0462(12) Uani 1 1 d . . .
C93 C 0.5585(7) 0.0045(7) 0.9262(7) 0.073(4) Uani 0.68 1 d P F 1
H93A H 0.5163 -0.0102 0.9298 0.110 Uiso 0.68 1 calc PR F 1
H93B H 0.5530 0.0359 0.8942 0.110 Uiso 0.68 1 calc PR F 1
H93C H 0.5623 0.0217 0.9569 0.110 Uiso 0.68 1 calc PR F 1
O58 O 0.6230(5) -0.0451(4) 0.9229(4) 0.060(2) Uani 0.68 1 d P F 1
C93X C 0.6112(16) -0.0219(16) 0.9977(14) 0.073(4) Uani 0.32 1 d P . 2
H93D H 0.5896 -0.0450 1.0247 0.110 Uiso 0.32 1 d PR . 2
H93E H 0.6428 -0.0060 1.0136 0.110 Uiso 0.32 1 d PR . 2
H93F H 0.5739 0.0110 0.9777 0.110 Uiso 0.32 1 d PR . 2
O58X O 0.6528(11) -0.0603(8) 0.9613(9) 0.060(2) Uani 0.32 1 d P F 2
C91 C 0.9313(5) -0.1021(4) 0.8540(4) 0.057(2) Uani 1 1 d . G .
H91A H 0.9650 -0.1384 0.8440 0.085 Uiso 1 1 calc R . .
H91B H 0.9524 -0.0919 0.8831 0.085 Uiso 1 1 calc R . .
H91C H 0.9222 -0.0682 0.8237 0.085 Uiso 1 1 calc R . .
O57 O 0.7349(6) -0.1326(4) 0.8934(3) 0.0636(19) Uiso 0.62 1 d PD G 1
C92 C 0.7224(9) -0.1728(6) 0.9406(5) 0.0636(19) Uiso 0.62 1 d PD G 1
H92A H 0.7138 -0.2080 0.9309 0.095 Uiso 0.62 1 calc PR G 1
H92B H 0.6800 -0.1512 0.9587 0.095 Uiso 0.62 1 calc PR G 1
H92C H 0.7649 -0.1865 0.9640 0.095 Uiso 0.62 1 calc PR G 1
C92X C 0.7241(13) -0.1616(8) 0.9662(7) 0.0636(19) Uiso 0.38 1 d PD G 2
H92D H 0.7329 -0.2055 0.9730 0.095 Uiso 0.38 1 calc PR G 2
H92E H 0.6719 -0.1408 0.9638 0.095 Uiso 0.38 1 calc PR G 2
H92F H 0.7451 -0.1509 0.9950 0.095 Uiso 0.38 1 calc PR G 2
O108 O 0.7574(7) -0.1431(4) 0.9170(5) 0.0636(19) Uiso 0.38 1 d PD G 2
O59 O 1.0646(2) 0.04822(18) 0.67305(16) 0.0282(9) Uani 1 1 d . . .
O60 O 0.9739(2) 0.01952(19) 0.71637(18) 0.0302(9) Uani 1 1 d . . .
C94 C 1.0356(3) 0.0088(3) 0.6944(2) 0.0236(12) Uani 1 1 d . . .
C95 C 1.0761(4) -0.0561(3) 0.6939(2) 0.0296(13) Uani 1 1 d . H .
C96 C 1.1479(4) -0.0702(3) 0.6771(2) 0.0348(15) Uani 1 1 d . . .
H96 H 1.1703 -0.0394 0.6663 0.042 Uiso 1 1 calc R . .
C97 C 1.1858(4) -0.1310(3) 0.6767(3) 0.0471(19) Uani 1 1 d . H .
C98 C 1.1532(5) -0.1760(3) 0.6933(3) 0.059(2) Uani 1 1 d D . .
C99 C 1.0811(5) -0.1603(3) 0.7096(3) 0.055(2) Uani 1 1 d D H .
C100 C 1.0421(4) -0.1009(3) 0.7105(3) 0.0365(15) Uani 1 1 d . . .
H100 H 0.9934 -0.0906 0.7221 0.044 Uiso 1 1 calc R H .
O61 O 1.2553(3) -0.1501(3) 0.6603(2) 0.0614(17) Uani 1 1 d . . .
C101 C 1.2847(4) -0.1057(4) 0.6304(4) 0.054(2) Uani 1 1 d . H .
H10D H 1.3347 -0.1254 0.6211 0.081 Uiso 1 1 calc R . .
H10E H 1.2841 -0.0755 0.6514 0.081 Uiso 1 1 calc R . .
H10F H 1.2557 -0.0857 0.5982 0.081 Uiso 1 1 calc R . .
O62 O 1.1800(5) -0.2361(3) 0.6850(3) 0.0414(17) Uiso 0.60 1 d PD H 1
C102 C 1.2167(9) -0.2736(7) 0.7326(6) 0.066(4) Uiso 0.60 1 d PD H 1
H10G H 1.2362 -0.3156 0.7279 0.099 Uiso 0.60 1 calc PR H 1
H10H H 1.1825 -0.2715 0.7617 0.099 Uiso 0.60 1 calc PR H 1
H10I H 1.2564 -0.2593 0.7406 0.099 Uiso 0.60 1 calc PR H 1
O62X O 1.2077(6) -0.2327(4) 0.6986(5) 0.0414(17) Uiso 0.40 1 d PD H 2
C10X C 1.2457(14) -0.2617(11) 0.7477(8) 0.066(4) Uiso 0.40 1 d PD H 2
H10J H 1.2811 -0.3003 0.7439 0.099 Uiso 0.40 1 calc PR H 2
H10K H 1.2111 -0.2691 0.7751 0.099 Uiso 0.40 1 calc PR H 2
H10L H 1.2708 -0.2354 0.7578 0.099 Uiso 0.40 1 calc PR H 2
O63X O 1.0686(13) -0.2143(8) 0.7332(15) 0.050(4) Uani 0.34 1 d PD H 1
C10Y C 0.9952(17) -0.196(2) 0.747(2) 0.066(6) Uani 0.34 1 d PD H 1
H10M H 0.9809 -0.2311 0.7639 0.099 Uiso 0.34 1 calc PR H 1
H10N H 0.9657 -0.1755 0.7146 0.099 Uiso 0.34 1 calc PR H 1
H10O H 0.9878 -0.1674 0.7706 0.099 Uiso 0.34 1 calc PR H 1
O63 O 1.0474(6) -0.2054(4) 0.7201(6) 0.050(4) Uani 0.66 1 d PD H 2
C103 C 0.9736(10) -0.1948(11) 0.7314(9) 0.066(6) Uani 0.66 1 d PD H 2
H10P H 0.9623 -0.2332 0.7374 0.099 Uiso 0.66 1 calc PR H 2
H10Q H 0.9445 -0.1666 0.7016 0.099 Uiso 0.66 1 calc PR H 2
H10R H 0.9625 -0.1773 0.7631 0.099 Uiso 0.66 1 calc PR H 2
O64 O 0.9615(2) 0.12270(17) 0.85355(15) 0.0228(8) Uani 1 1 d . . .
O65 O 0.9541(2) 0.04972(19) 0.81263(16) 0.0279(9) Uani 1 1 d . . .
C104 C 0.9878(3) 0.0707(3) 0.8411(2) 0.0248(12) Uani 1 1 d . . .
C105 C 1.0599(3) 0.0320(3) 0.8619(2) 0.0272(13) Uani 1 1 d . . .
C106 C 1.0985(3) 0.0533(3) 0.8934(2) 0.0299(13) Uani 1 1 d . . .
H106 H 1.0789 0.0926 0.9012 0.036 Uiso 1 1 calc R . .
C107 C 1.1668(4) 0.0158(3) 0.9134(2) 0.0351(15) Uani 1 1 d . . .
C108 C 1.1941(3) -0.0419(3) 0.9028(2) 0.0342(15) Uani 1 1 d . . .
C109 C 1.1553(4) -0.0626(3) 0.8708(3) 0.0383(16) Uani 1 1 d . . .
C110 C 1.0876(4) -0.0259(3) 0.8503(3) 0.0342(14) Uani 1 1 d . . .
H110 H 1.0608 -0.0400 0.8289 0.041 Uiso 1 1 calc R . .
O66 O 1.2090(3) 0.0313(2) 0.9454(2) 0.0497(13) Uani 1 1 d . . .
O67 O 1.2610(3) -0.0793(2) 0.92160(18) 0.0454(13) Uani 1 1 d . . .
O68 O 1.1875(3) -0.1206(2) 0.8628(2) 0.0564(15) Uani 1 1 d . . .
C111 C 1.1825(5) 0.0899(4) 0.9572(5) 0.074(3) Uani 1 1 d . . .
H11A H 1.2173 0.0955 0.9802 0.111 Uiso 1 1 calc R . .
H11B H 1.1361 0.0944 0.9750 0.111 Uiso 1 1 calc R . .
H11C H 1.1758 0.1203 0.9244 0.111 Uiso 1 1 calc R . .
C112 C 1.2578(5) -0.1181(5) 0.9728(4) 0.083(4) Uani 1 1 d . . .
H11D H 1.3067 -0.1438 0.9844 0.125 Uiso 1 1 calc R . .
H11E H 1.2277 -0.1436 0.9697 0.125 Uiso 1 1 calc R . .
H11F H 1.2368 -0.0927 0.9986 0.125 Uiso 1 1 calc R . .
C113 C 1.1448(7) -0.1461(5) 0.8376(6) 0.102(5) Uani 1 1 d . . .
H11G H 1.1732 -0.1873 0.8341 0.153 Uiso 1 1 calc R . .
H11H H 1.1297 -0.1212 0.8026 0.153 Uiso 1 1 calc R . .
H11I H 1.1019 -0.1476 0.8587 0.153 Uiso 1 1 calc R . .
O69 O 1.1466(2) 0.19603(19) 0.74061(17) 0.0297(9) Uani 1 1 d . . .
O70 O 1.1407(2) 0.11198(18) 0.71636(16) 0.0266(9) Uani 1 1 d . . .
C114 C 1.1661(3) 0.1392(3) 0.7435(2) 0.0293(13) Uani 1 1 d . . .
C115 C 1.2255(3) 0.1008(3) 0.7820(3) 0.0338(14) Uani 1 1 d . . .
C116 C 1.2501(4) 0.1285(4) 0.8170(3) 0.0503(19) Uani 1 1 d . . .
H116 H 1.2281 0.1702 0.8178 0.060 Uiso 1 1 calc R . .
C117 C 1.3086(5) 0.0925(5) 0.8510(4) 0.067(3) Uani 1 1 d . . .
C118 C 1.3406(4) 0.0318(5) 0.8493(4) 0.062(3) Uani 1 1 d . . .
C119 C 1.3153(4) 0.0052(4) 0.8139(3) 0.050(2) Uani 1 1 d . . .
C120 C 1.2564(4) 0.0406(3) 0.7797(3) 0.0363(15) Uani 1 1 d . . .
H120 H 1.2384 0.0232 0.7555 0.044 Uiso 1 1 calc R . .
C121 C 1.2961(12) 0.1808(9) 0.8942(6) 0.074(5) Uani 0.64 1 d PD I 1
H12A H 1.3157 0.1906 0.9241 0.110 Uiso 0.64 1 calc PR I 1
H12B H 1.2437 0.1888 0.8981 0.110 Uiso 0.64 1 calc PR I 1
H12C H 1.3058 0.2058 0.8614 0.110 Uiso 0.64 1 calc PR I 1
O71 O 1.3292(13) 0.1186(8) 0.8928(6) 0.070(5) Uani 0.64 1 d PD I 1
C12Z C 1.327(2) 0.1711(17) 0.8776(12) 0.074(5) Uani 0.36 1 d PD I 2
H12D H 1.3601 0.1805 0.8992 0.110 Uiso 0.36 1 calc PR I 2
H12E H 1.2779 0.1831 0.8917 0.110 Uiso 0.36 1 calc PR I 2
H12F H 1.3266 0.1932 0.8412 0.110 Uiso 0.36 1 calc PR I 2
O71X O 1.350(3) 0.1078(15) 0.8784(13) 0.070(5) Uani 0.36 1 d PD I 2
O72 O 1.4001(3) 0.0000(3) 0.8816(3) 0.082(2) Uani 1 1 d D . .
O73 O 1.3524(3) -0.0540(3) 0.8134(3) 0.070(2) Uani 1 1 d . I .
C122 C 1.410(2) -0.0644(9) 0.9094(13) 0.079(4) Uiso 0.32 1 d PD I 1
H12G H 1.4546 -0.0797 0.9306 0.119 Uiso 0.32 1 calc PR I 1
H12H H 1.4128 -0.0896 0.8832 0.119 Uiso 0.32 1 calc PR I 1
H12I H 1.3687 -0.0659 0.9323 0.119 Uiso 0.32 1 calc PR I 1
C12A C 1.3818(9) -0.0072(8) 0.9392(6) 0.079(4) Uiso 0.68 1 d PD . 2
H12J H 1.3671 0.0323 0.9478 0.119 Uiso 0.68 1 d PR . 2
H12K H 1.3431 -0.0248 0.9467 0.119 Uiso 0.68 1 d PR . 2
H12L H 1.4237 -0.0325 0.9600 0.119 Uiso 0.68 1 d PR . 2
C123 C 1.3236(7) -0.0823(5) 0.7794(5) 0.093(4) Uani 1 1 d . . .
H12M H 1.3542 -0.1244 0.7819 0.140 Uiso 1 1 calc R I .
H12N H 1.3226 -0.0603 0.7429 0.140 Uiso 1 1 calc R . .
H12O H 1.2743 -0.0816 0.7901 0.140 Uiso 1 1 calc R . .
O74 O 0.8649(2) 0.19935(18) 0.91452(15) 0.0237(8) Uani 1 1 d . . .
O75 O 0.7497(2) 0.23238(19) 0.94046(15) 0.0279(9) Uani 1 1 d . . .
C124 C 0.8178(3) 0.2235(3) 0.9451(2) 0.0262(12) Uani 1 1 d . . .
C125 C 0.8421(4) 0.2447(3) 0.9892(2) 0.0318(14) Uani 1 1 d D . .
O76 O 1.009(3) 0.247(2) 1.0519(10) 0.049(5) Uani 0.64 1 d P J 1
O77 O 0.9071(5) 0.3228(4) 1.1001(4) 0.054(2) Uani 0.64 1 d PD J 1
C126 C 0.9207(10) 0.2323(7) 0.9984(9) 0.022(3) Uani 0.64 1 d PD J 1
H126 H 0.9555 0.2070 0.9792 0.026 Uiso 0.64 1 calc PR J 1
C127 C 0.9413(18) 0.2568(8) 1.0332(11) 0.040(4) Uani 0.64 1 d PD J 1
C128 C 0.8842(7) 0.2973(5) 1.0632(4) 0.036(2) Uani 0.64 1 d PD J 1
C129 C 0.8105(7) 0.3081(5) 1.0540(4) 0.044(3) Uani 0.64 1 d PD J 1
C130 C 0.7898(9) 0.2826(5) 1.0174(5) 0.034(3) Uani 0.64 1 d PD J 1
H130 H 0.7398 0.2904 1.0107 0.041 Uiso 0.64 1 calc PR J 1
C131 C 1.061(4) 0.214(4) 1.021(3) 0.059(3) Uani 0.64 1 d PD J 1
H13A H 1.1090 0.2073 1.0353 0.089 Uiso 0.64 1 calc PR J 1
H13B H 1.0564 0.2375 0.9848 0.089 Uiso 0.64 1 calc PR J 1
H13C H 1.0528 0.1753 1.0214 0.089 Uiso 0.64 1 calc PR J 1
C132 C 0.9265(10) 0.2832(7) 1.1494(6) 0.064(4) Uani 0.64 1 d P J 1
H13D H 0.9422 0.3040 1.1734 0.097 Uiso 0.64 1 calc PR J 1
H13E H 0.9660 0.2472 1.1449 0.097 Uiso 0.64 1 calc PR J 1
H13F H 0.8846 0.2712 1.1642 0.097 Uiso 0.64 1 calc PR J 1
O76X O 1.007(5) 0.257(5) 1.040(2) 0.049(5) Uani 0.36 1 d P J 2
O77X O 0.9193(10) 0.2743(9) 1.1271(7) 0.054(2) Uani 0.36 1 d PD J 2
C12Q C 0.905(2) 0.2416(10) 0.993(2) 0.022(3) Uani 0.36 1 d PD J 2
H12Q H 0.9377 0.2314 0.9651 0.026 Uiso 0.36 1 calc PR J 2
C12E C 0.930(4) 0.2550(12) 1.044(2) 0.040(4) Uani 0.36 1 d PD J 2
C12X C 0.8916(13) 0.2681(8) 1.0799(8) 0.036(2) Uani 0.36 1 d PD J 2
C12Y C 0.8180(13) 0.2717(8) 1.0755(8) 0.044(3) Uani 0.36 1 d PD J 2
C13W C 0.7935(19) 0.2598(8) 1.0301(12) 0.034(3) Uani 0.36 1 d PD J 2
H13W H 0.7443 0.2619 1.0269 0.041 Uiso 0.36 1 calc PR J 2
C13G C 1.063(7) 0.212(7) 1.017(5) 0.059(3) Uani 0.36 1 d PD J 2
H13G H 1.1092 0.2207 1.0183 0.089 Uiso 0.36 1 calc PR J 2
H13H H 1.0505 0.2142 0.9807 0.089 Uiso 0.36 1 calc PR J 2
H13I H 1.0682 0.1713 1.0378 0.089 Uiso 0.36 1 calc PR J 2
C13H C 0.9170(17) 0.3364(12) 1.1248(11) 0.064(4) Uani 0.36 1 d P J 2
H13J H 0.9364 0.3397 1.1578 0.097 Uiso 0.36 1 calc PR J 2
H13K H 0.8668 0.3628 1.1197 0.097 Uiso 0.36 1 calc PR J 2
H13L H 0.9462 0.3488 1.0953 0.097 Uiso 0.36 1 calc PR J 2
O78 O 0.7647(5) 0.3448(5) 1.0843(4) 0.058(2) Uani 0.62 1 d P J 1
C133 C 0.6886(9) 0.3632(11) 1.0709(9) 0.096(6) Uani 0.62 1 d P J 1
H13M H 0.6608 0.3890 1.0946 0.143 Uiso 0.62 1 calc PR J 1
H13N H 0.6727 0.3271 1.0745 0.143 Uiso 0.62 1 calc PR J 1
H13O H 0.6806 0.3858 1.0344 0.143 Uiso 0.62 1 calc PR J 1
O78X O 0.7737(9) 0.2995(8) 1.1133(6) 0.058(2) Uani 0.38 1 d P J 2
C13Q C 0.7024(16) 0.3090(19) 1.1091(14) 0.096(6) Uani 0.38 1 d P J 2
H13P H 0.6776 0.3276 1.1381 0.143 Uiso 0.38 1 calc PR J 2
H13Q H 0.6933 0.2703 1.1107 0.143 Uiso 0.38 1 calc PR J 2
H13R H 0.6842 0.3361 1.0754 0.143 Uiso 0.38 1 calc PR J 2
O79 O 0.8849(2) 0.28421(19) 0.54716(16) 0.0279(9) Uani 1 1 d . . .
O80 O 0.8058(2) 0.35555(18) 0.58341(15) 0.0272(9) Uani 1 1 d . . .
C134 C 0.8303(3) 0.3306(3) 0.5448(2) 0.0276(13) Uani 1 1 d . K .
C135 C 0.7916(3) 0.3596(3) 0.4936(2) 0.0510(11) Uani 1 1 d D . .
C138 C 0.7107(3) 0.4110(3) 0.4005(2) 0.0510(11) Uani 1 1 d D . .
C136 C 0.8246(7) 0.3521(4) 0.4450(3) 0.0510(11) Uani 0.61 1 d PD K 1
H136 H 0.8743 0.3296 0.4440 0.061 Uiso 0.61 1 calc PR K 1
C137 C 0.7840(4) 0.3778(4) 0.3980(6) 0.0510(11) Uani 0.61 1 d PD K 1
C139 C 0.6770(5) 0.4189(4) 0.4488(3) 0.0510(11) Uani 0.61 1 d PD K 1
C140 C 0.7182(3) 0.3929(3) 0.4955(6) 0.0510(11) Uani 0.61 1 d PD K 1
H140 H 0.6963 0.3977 0.5285 0.061 Uiso 0.61 1 calc PR K 1
O81 O 0.8077(6) 0.3732(5) 0.3485(3) 0.049(3) Uani 0.61 1 d PD K 1
C141 C 0.8833(8) 0.3381(9) 0.3470(5) 0.070(5) Uani 0.61 1 d PD K 1
H14A H 0.8972 0.3363 0.3104 0.105 Uiso 0.61 1 calc PR K 1
H14B H 0.8906 0.2970 0.3674 0.105 Uiso 0.61 1 calc PR K 1
H14C H 0.9132 0.3573 0.3622 0.105 Uiso 0.61 1 calc PR K 1
O83 O 0.6007(5) 0.4432(6) 0.4498(4) 0.070(3) Uani 0.61 1 d PD K 1
C143 C 0.5687(7) 0.4507(7) 0.4984(4) 0.0510(11) Uani 0.61 1 d PD K 1
H14D H 0.5161 0.4676 0.4936 0.076 Uiso 0.61 1 calc PR K 1
H14E H 0.5871 0.4784 0.5129 0.076 Uiso 0.61 1 calc PR K 1
H14F H 0.5805 0.4113 0.5227 0.076 Uiso 0.61 1 calc PR K 1
C13Z C 0.8162(9) 0.3370(8) 0.4482(4) 0.0510(11) Uani 0.39 1 d PD K 2
H13Z H 0.8598 0.3045 0.4487 0.061 Uiso 0.39 1 calc PR K 2
C13X C 0.7749(6) 0.3633(5) 0.4020(9) 0.0510(11) Uani 0.39 1 d PD K 2
C13Y C 0.6890(7) 0.4317(6) 0.4472(4) 0.0510(11) Uani 0.39 1 d PD K 2
C14Y C 0.7279(5) 0.4072(5) 0.4945(9) 0.0510(11) Uani 0.39 1 d PD K 2
H14Y H 0.7120 0.4221 0.5258 0.061 Uiso 0.39 1 calc PR K 2
O81X O 0.7997(12) 0.3503(7) 0.3560(4) 0.049(3) Uani 0.39 1 d PD K 2
C14X C 0.8684(13) 0.3040(13) 0.3537(9) 0.070(5) Uani 0.39 1 d PD K 2
H14G H 0.8789 0.3001 0.3169 0.105 Uiso 0.39 1 calc PR K 2
H14H H 0.8660 0.2652 0.3745 0.105 Uiso 0.39 1 calc PR K 2
H14I H 0.9068 0.3153 0.3680 0.105 Uiso 0.39 1 calc PR K 2
O83Y O 0.6315(9) 0.4868(6) 0.4407(7) 0.069(5) Uani 0.39 1 d PD K 2
C14Z C 0.6298(11) 0.5434(8) 0.4496(8) 0.0510(11) Uani 0.39 1 d PD K 2
H14J H 0.5842 0.5739 0.4401 0.076 Uiso 0.39 1 d PR K 2
H14K H 0.6371 0.5355 0.4871 0.076 Uiso 0.39 1 d PR K 2
H14L H 0.6680 0.5573 0.4322 0.076 Uiso 0.39 1 d PR K 2
C142 C 0.6309(6) 0.4003(5) 0.3419(4) 0.078(3) Uani 1 1 d . . .
H14M H 0.6041 0.4204 0.3087 0.117 Uiso 1 1 calc R K .
H14N H 0.5968 0.3949 0.3701 0.117 Uiso 1 1 calc R . .
H14O H 0.6638 0.3606 0.3381 0.117 Uiso 1 1 calc R . .
O82 O 0.6710(4) 0.4361(3) 0.3542(2) 0.0727(19) Uani 1 1 d . K .
O84 O 0.7886(2) 0.33375(18) 0.86327(15) 0.0252(9) Uani 1 1 d . . .
O85 O 0.9051(2) 0.3317(2) 0.86669(17) 0.0301(9) Uani 1 1 d . . .
C144 C 0.8392(3) 0.3499(3) 0.8787(2) 0.0284(13) Uani 1 1 d . . .
C145 C 0.8196(4) 0.3920(3) 0.9167(3) 0.0345(15) Uani 1 1 d . . .
C146 C 0.8738(4) 0.4055(3) 0.9390(3) 0.0353(15) Uani 1 1 d . . .
H146 H 0.9230 0.3867 0.9317 0.042 Uiso 1 1 calc R . .
C147 C 0.8556(4) 0.4470(3) 0.9726(3) 0.0403(16) Uani 1 1 d . . .
C148 C 0.7829(5) 0.4752(4) 0.9818(3) 0.053(2) Uani 1 1 d . . .
C149 C 0.7293(5) 0.4610(5) 0.9589(4) 0.072(3) Uani 1 1 d D . .
C150 C 0.7474(4) 0.4188(4) 0.9254(4) 0.057(2) Uani 1 1 d . . .
H150 H 0.7109 0.4091 0.9093 0.069 Uiso 1 1 calc R . .
O86 O 0.9046(3) 0.4647(3) 0.9962(2) 0.0510(13) Uani 1 1 d . . .
O87 O 0.7620(3) 0.5179(3) 1.0134(3) 0.0671(18) Uani 1 1 d . . .
C151 C 0.9781(5) 0.4307(5) 0.9940(4) 0.066(3) Uani 1 1 d . . .
H15A H 1.0079 0.4475 1.0121 0.099 Uiso 1 1 calc R . .
H15B H 0.9927 0.4325 0.9571 0.099 Uiso 1 1 calc R . .
H15C H 0.9849 0.3884 1.0113 0.099 Uiso 1 1 calc R . .
C152 C 0.7812(6) 0.4963(5) 1.0672(4) 0.076(3) Uani 1 1 d . . .
H15D H 0.7641 0.5298 1.0861 0.114 Uiso 1 1 calc R . .
H15E H 0.8340 0.4794 1.0709 0.114 Uiso 1 1 calc R . .
H15F H 0.7590 0.4648 1.0819 0.114 Uiso 1 1 calc R . .
C153 C 0.6000(7) 0.4841(9) 0.9404(7) 0.079(6) Uani 0.65 1 d PD L 1
H15G H 0.5532 0.5126 0.9467 0.119 Uiso 0.65 1 calc PR L 1
H15H H 0.6004 0.4427 0.9560 0.119 Uiso 0.65 1 calc PR L 1
H15I H 0.6077 0.4878 0.9023 0.119 Uiso 0.65 1 calc PR L 1
O88 O 0.6570(4) 0.4978(4) 0.9641(4) 0.056(3) Uani 0.65 1 d PD L 1
C15X C 0.6115(13) 0.4490(16) 0.9681(13) 0.079(6) Uani 0.35 1 d PD L 2
H15J H 0.5680 0.4569 0.9897 0.119 Uiso 0.35 1 calc PR L 2
H15K H 0.6319 0.4054 0.9696 0.119 Uiso 0.35 1 calc PR L 2
H15L H 0.5988 0.4699 0.9315 0.119 Uiso 0.35 1 calc PR L 2
O88X O 0.6643(7) 0.4711(10) 0.9881(7) 0.056(3) Uani 0.35 1 d PD L 2
O89 O 0.6797(2) 0.36173(19) 0.79252(16) 0.0297(9) Uani 1 1 d . . .
O90 O 0.6409(2) 0.3216(2) 0.87068(17) 0.0352(10) Uani 1 1 d . . .
C154 C 0.6364(3) 0.3637(3) 0.8312(2) 0.0303(14) Uani 1 1 d . . .
C155 C 0.5754(3) 0.4206(3) 0.8278(3) 0.0323(14) Uani 1 1 d . . .
C156 C 0.5189(3) 0.4204(3) 0.8632(3) 0.0355(15) Uani 1 1 d . . .
H156 H 0.5200 0.3850 0.8886 0.043 Uiso 1 1 calc R . .
C157 C 0.4603(4) 0.4738(3) 0.8606(3) 0.0442(18) Uani 1 1 d . . .
C158 C 0.4564(4) 0.5238(3) 0.8217(4) 0.054(2) Uani 1 1 d . M .
C159 C 0.5147(4) 0.5239(3) 0.7872(3) 0.0473(19) Uani 1 1 d . . .
C160 C 0.5748(3) 0.4721(3) 0.7911(3) 0.0369(15) Uani 1 1 d . M .
H160 H 0.6150 0.4723 0.7688 0.044 Uiso 1 1 calc R . .
O91 O 0.4039(3) 0.4786(3) 0.8951(2) 0.0575(15) Uani 1 1 d . . .
O92 O 0.3997(3) 0.5765(3) 0.8173(4) 0.086(2) Uani 1 1 d . . .
C161 C 0.4107(5) 0.4307(4) 0.9400(3) 0.057(2) Uani 1 1 d . . .
H16A H 0.3670 0.4399 0.9611 0.085 Uiso 1 1 calc R . .
H16B H 0.4528 0.4268 0.9613 0.085 Uiso 1 1 calc R . .
H16C H 0.4171 0.3926 0.9283 0.085 Uiso 1 1 calc R . .
C162 C 0.3307(5) 0.5713(5) 0.8046(6) 0.104(5) Uani 1 1 d . M .
H16D H 0.2934 0.6107 0.8022 0.155 Uiso 1 1 calc R . .
H16E H 0.3181 0.5413 0.8322 0.155 Uiso 1 1 calc R . .
H16F H 0.3338 0.5584 0.7707 0.155 Uiso 1 1 calc R . .
O93 O 0.511(3) 0.579(3) 0.7439(14) 0.058(6) Uani 0.53 1 d P M 1
C163 C 0.5678(12) 0.5733(10) 0.7109(9) 0.064(5) Uani 0.53 1 d P M 1
H16G H 0.5598 0.6109 0.6846 0.096 Uiso 0.53 1 calc PR M 1
H16H H 0.5729 0.5395 0.6932 0.096 Uiso 0.53 1 calc PR M 1
H16I H 0.6121 0.5657 0.7313 0.096 Uiso 0.53 1 calc PR M 1
O93X O 0.508(3) 0.574(3) 0.7602(17) 0.058(6) Uani 0.47 1 d P M 2
C16Y C 0.5771(13) 0.5882(11) 0.7365(10) 0.064(5) Uani 0.47 1 d P M 2
H16J H 0.5636 0.6296 0.7157 0.096 Uiso 0.47 1 calc PR M 2
H16K H 0.6009 0.5596 0.7138 0.096 Uiso 0.47 1 calc PR M 2
H16L H 0.6103 0.5845 0.7651 0.096 Uiso 0.47 1 calc PR M 2
O94 O 0.6815(2) 0.3762(2) 0.64437(18) 0.0381(11) Uani 1 1 d . . .
C164 C 0.6282(3) 0.3756(3) 0.6719(3) 0.0332(14) Uani 1 1 d . N .
H164 H 0.6332 0.3427 0.7010 0.040 Uiso 1 1 calc R . .
N2 N 0.5646(3) 0.4175(3) 0.6638(2) 0.0457(15) Uani 1 1 d . . .
C165 C 0.5015(4) 0.4141(4) 0.6963(3) 0.0459(18) Uani 1 1 d . N .
H16M H 0.5145 0.3764 0.7229 0.069 Uiso 1 1 calc R . .
H16N H 0.4620 0.4147 0.6739 0.069 Uiso 1 1 calc R . .
H16O H 0.4858 0.4488 0.7139 0.069 Uiso 1 1 calc R . .
C166 C 0.5494(9) 0.4605(9) 0.6124(7) 0.069(6) Uani 0.60 1 d P N 1
H16P H 0.5936 0.4547 0.5917 0.104 Uiso 0.60 1 calc PR N 1
H16Q H 0.5326 0.5021 0.6184 0.104 Uiso 0.60 1 calc PR N 1
H16R H 0.5118 0.4531 0.5933 0.104 Uiso 0.60 1 calc PR N 1
C16X C 0.5590(14) 0.4801(15) 0.6370(11) 0.069(6) Uani 0.40 1 d P N 2
H16S H 0.5423 0.5073 0.6619 0.104 Uiso 0.40 1 calc PR N 2
H16T H 0.5245 0.4927 0.6074 0.104 Uiso 0.40 1 calc PR N 2
H16U H 0.6066 0.4818 0.6238 0.104 Uiso 0.40 1 calc PR N 2
O95 O 0.6104(3) 0.2302(2) 0.94364(18) 0.0379(11) Uiso 1 1 d D . .
C167 C 0.5663(8) 0.1983(6) 0.9442(6) 0.052(4) Uiso 0.50 1 d PD . .
H167 H 0.5720 0.1742 0.9181 0.063 Uiso 0.50 1 calc PR . .
N3 N 0.5132(7) 0.1973(5) 0.9794(5) 0.057(4) Uiso 0.50 1 d PD . .
C168 C 0.4696(9) 0.1616(8) 0.9754(7) 0.061(5) Uiso 0.50 1 d PD . .
H16V H 0.4861 0.1406 0.9470 0.091 Uiso 0.50 1 d PR . .
H16W H 0.4726 0.1326 1.0078 0.091 Uiso 0.50 1 d PR . .
H16X H 0.4203 0.1866 0.9687 0.091 Uiso 0.50 1 d PR . .
C169 C 0.5054(15) 0.2338(11) 1.0164(10) 0.104(8) Uiso 0.50 1 d PD . .
H16Y H 0.5417 0.2540 1.0111 0.156 Uiso 0.50 1 d PR . .
H16Z H 0.4583 0.2633 1.0122 0.156 Uiso 0.50 1 d PR . .
H16{ H 0.5105 0.2094 1.0513 0.156 Uiso 0.50 1 d PR . .
C170 C 1.4598(13) -0.0478(9) 0.6600(9) 0.083(6) Uiso 0.50 1 d PD . .
H17A H 1.4987 -0.0820 0.6786 0.124 Uiso 0.50 1 calc PR . .
H17B H 1.4759 -0.0334 0.6247 0.124 Uiso 0.50 1 calc PR . .
H17C H 1.4172 -0.0607 0.6568 0.124 Uiso 0.50 1 calc PR . .
C171 C 1.4403(10) 0.0029(7) 0.6904(7) 0.069(5) Uiso 0.50 1 d PD . .
H17D H 1.4235 -0.0108 0.7261 0.083 Uiso 0.50 1 d PR . .
H17E H 1.4826 0.0168 0.6940 0.083 Uiso 0.50 1 d PR . .
O96 O 1.3833(9) 0.0493(8) 0.6590(7) 0.095(6) Uiso 0.50 1 d PD . .
C172 C 1.3653(10) 0.1046(8) 0.6802(7) 0.061(5) Uiso 0.50 1 d PD . .
H17F H 1.4064 0.1193 0.6778 0.073 Uiso 0.50 1 d PR . .
H17G H 1.3523 0.0967 0.7165 0.073 Uiso 0.50 1 d PR . .
C173 C 1.3029(12) 0.1520(11) 0.6483(10) 0.098(8) Uiso 0.50 1 d PD . .
H17H H 1.2902 0.1890 0.6614 0.148 Uiso 0.50 1 d PR . .
H17I H 1.3166 0.1597 0.6121 0.148 Uiso 0.50 1 d PR . .
H17J H 1.2621 0.1369 0.6510 0.148 Uiso 0.50 1 d PR . .
O97 O 0.6724(9) 0.7061(8) 1.0314(7) 0.034(4) Uiso 0.25 1 d PD . .
C174 C 0.7245(8) 0.6759(10) 1.0126(8) 0.032(5) Uiso 0.25 1 d PD . .
H174 H 0.7206 0.6625 0.9806 0.048 Uiso 0.25 1 d PR . .
N4 N 0.7909(9) 0.6590(10) 1.0393(9) 0.032(5) Uiso 0.25 1 d PD . .
C175 C 0.8529(13) 0.6180(13) 1.0156(12) 0.046(7) Uiso 0.25 1 d PD . .
H17K H 0.8364 0.6066 0.9861 0.069 Uiso 0.25 1 d PR . .
H17L H 0.8882 0.6384 1.0040 0.069 Uiso 0.25 1 d PR . .
H17M H 0.8742 0.5825 1.0418 0.069 Uiso 0.25 1 d PR . .
C176 C 0.813(3) 0.679(2) 1.0852(14) 0.083(13) Uiso 0.25 1 d PD . .
H17N H 0.7708 0.7053 1.0986 0.125 Uiso 0.25 1 d PR . .
H17O H 0.8336 0.6440 1.1123 0.125 Uiso 0.25 1 d PR . .
H17P H 0.8476 0.6999 1.0745 0.125 Uiso 0.25 1 d PR . .
O98 O 1.0227(7) 0.0738(6) 1.0368(5) 0.068(3) Uiso 0.50 1 d PD . .
C177 C 1.0404(8) 0.0198(7) 1.0317(7) 0.074(6) Uiso 0.50 1 d PD . .
H177 H 1.0814 -0.0081 1.0521 0.112 Uiso 0.50 1 d PR . .
N5 N 1.0000 0.0000 1.0000 0.050(2) Uiso 1 2 d SD . .
C178 C 0.9299(5) 0.0378(8) 0.9734(7) 0.066(5) Uiso 0.50 1 d PD . .
H17Q H 0.9043 0.0800 0.9713 0.099 Uiso 0.50 1 d PR . .
H17R H 0.9418 0.0303 0.9385 0.099 Uiso 0.50 1 d PR . .
H17S H 0.9000 0.0139 0.9898 0.099 Uiso 0.50 1 d PR . .
C179 C 1.0270(10) -0.0681(8) 0.9958(7) 0.054(4) Uiso 0.50 1 d P . .
H17T H 1.0722 -0.0877 1.0146 0.082 Uiso 0.50 1 d PR . .
H17U H 0.9919 -0.0875 1.0107 0.082 Uiso 0.50 1 d PR . .
H17V H 1.0337 -0.0711 0.9594 0.082 Uiso 0.50 1 d PR . .
O99 O 0.9243(8) -0.3180(5) 0.7777(4) 0.038(3) Uani 0.50 1 d PU . .
C180 C 0.8726(9) -0.3124(5) 0.7863(5) 0.027(3) Uani 0.50 1 d P . .
H180 H 0.8495 -0.3272 0.7629 0.032 Uiso 0.50 1 d PR . .
N6 N 0.8344(8) -0.2845(5) 0.8314(5) 0.033(3) Uani 0.50 1 d P . .
C181 C 0.7601(9) -0.2744(8) 0.8336(8) 0.061(5) Uani 0.50 1 d P . .
H18G H 0.7431 -0.2919 0.8075 0.091 Uiso 0.50 1 d PR . .
H18H H 0.7360 -0.2305 0.8272 0.091 Uiso 0.50 1 d PR . .
H18I H 0.7487 -0.2928 0.8691 0.091 Uiso 0.50 1 d PR . .
C182 C 0.8781(7) -0.2679(6) 0.8634(5) 0.033(3) Uani 0.50 1 d P . .
H18J H 0.9294 -0.2825 0.8548 0.049 Uiso 0.50 1 d PR . .
H18K H 0.8710 -0.2853 0.9002 0.049 Uiso 0.50 1 d PR . .
H18L H 0.8625 -0.2236 0.8583 0.049 Uiso 0.50 1 d PR . .
C183 C 0.4131(17) 0.7231(12) 0.6857(12) 0.045(3) Uani 0.25 1 d PDU . .
H18T H 0.4204 0.7209 0.6484 0.068 Uiso 0.25 1 calc PR . .
H18U H 0.3619 0.7293 0.6941 0.068 Uiso 0.25 1 calc PR . .
H18V H 0.4425 0.6851 0.7075 0.068 Uiso 0.25 1 calc PR . .
C184 C 0.4352(11) 0.7750(11) 0.6967(12) 0.045(3) Uani 0.25 1 d PDU . .
H18W H 0.4350 0.8042 0.6633 0.054 Uiso 0.25 1 calc PR . .
H18X H 0.4002 0.7963 0.7207 0.054 Uiso 0.25 1 calc PR . .
O100 O 0.5061(10) 0.7530(8) 0.7203(8) 0.045(3) Uani 0.25 1 d PD . .
C185 C 0.5358(13) 0.8013(10) 0.7228(12) 0.045(3) Uani 0.25 1 d PD . .
H18Y H 0.5006 0.8324 0.7392 0.054 Uiso 0.25 1 calc PR . .
H18Z H 0.5454 0.8207 0.6867 0.054 Uiso 0.25 1 calc PR . .
C186 C 0.6054(14) 0.7760(14) 0.7548(12) 0.045(3) Uani 0.25 1 d PD . .
H400 H 0.6358 0.7393 0.7434 0.068 Uiso 0.25 1 calc PR . .
H401 H 0.5943 0.7660 0.7922 0.068 Uiso 0.25 1 calc PR . .
H402 H 0.6312 0.8062 0.7495 0.068 Uiso 0.25 1 calc PR . .
C187 C 0.374(2) 0.233(2) 0.4222(19) 0.086(5) Uani 0.25 1 d PD . .
H18M H 0.3578 0.2211 0.3917 0.128 Uiso 0.25 1 calc PR . .
H18N H 0.3318 0.2594 0.4372 0.128 Uiso 0.25 1 calc PR . .
H18O H 0.3957 0.1964 0.4488 0.128 Uiso 0.25 1 calc PR . .
C188 C 0.429(2) 0.266(2) 0.4048(13) 0.086(5) Uani 0.25 1 d PD . .
H18P H 0.4711 0.2401 0.3892 0.103 Uiso 0.25 1 calc PR . .
H18Q H 0.4069 0.3035 0.3783 0.103 Uiso 0.25 1 calc PR . .
O101 O 0.4496(16) 0.2810(13) 0.4521(12) 0.086(5) Uani 0.25 1 d PD . .
C189 C 0.505(2) 0.310(2) 0.4390(16) 0.086(5) Uani 0.25 1 d PD . .
H18R H 0.4912 0.3425 0.4071 0.103 Uiso 0.25 1 calc PR . .
H18S H 0.5515 0.2802 0.4322 0.103 Uiso 0.25 1 calc PR . .
C190 C 0.513(3) 0.336(2) 0.4863(16) 0.086(5) Uani 0.25 1 d PD . .
H19D H 0.5508 0.3565 0.4795 0.128 Uiso 0.25 1 calc PR . .
H19E H 0.5266 0.3039 0.5175 0.128 Uiso 0.25 1 calc PR . .
H19F H 0.4671 0.3661 0.4923 0.128 Uiso 0.25 1 calc PR . .
O1W O 0.6004(13) 0.2700(11) 1.0320(9) 0.056(6) Uiso 0.25 1 d P . .
O2W O 0.4450(15) 0.1970(13) 0.9783(11) 0.067(7) Uiso 0.25 1 d P . .
O3W O 0.4369(13) 0.2587(11) 0.9666(9) 0.056(6) Uiso 0.25 1 d P . .
O4W O 0.4655(9) 0.2829(8) 0.9296(7) 0.069(4) Uiso 0.40 1 d P . .
O5W O 1.2585(10) 0.0263(8) 0.6494(7) 0.036(4) Uiso 0.25 1 d P . .
O6W O 0.4544(11) 0.3930(9) 0.5340(8) 0.083(5) Uiso 0.40 1 d P . .
O7W O 0.6466(13) 0.5754(11) 0.4138(9) 0.056(6) Uiso 0.25 1 d P . .
O8W O 0.8070(18) 0.6752(15) 1.0445(13) 0.078(9) Uiso 0.25 1 d P . .
O9W O 1.424(3) 0.041(2) 0.616(2) 0.050(12) Uiso 0.11 1 d P . .
O10W O 0.574(2) 0.6307(16) 0.8837(14) 0.038(8) Uiso 0.13 1 d P . .
O11W O 1.3762(14) 0.0723(15) 0.6673(11) 0.015(5) Uiso 0.14 1 d P . .
O12W O 0.642(2) 0.2188(17) 1.1238(15) 0.036(8) Uiso 0.12 1 d P . .
O13W O 0.795(2) 0.6578(18) 1.0151(18) 0.041(9) Uiso 0.13 1 d P . .
O14W O 0.4763(19) 0.7083(16) 0.8780(14) 0.036(8) Uiso 0.13 1 d P . .
O15W O 0.611(3) 0.646(2) 0.9174(19) 0.052(11) Uiso 0.12 1 d P . .
O16W O 0.8489(16) -0.2963(14) 0.8131(14) 0.054(8) Uiso 0.25 1 d P . .
O17W O 0.9508(10) -0.3272(8) 0.7780(6) 0.015(4) Uiso 0.25 1 d P . .
O18W O 0.532(2) 0.6507(19) 0.9516(16) 0.043(10) Uiso 0.12 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
O1 Fe1 O75 96.43(16) . .
O1 Fe1 O55 94.53(16) . .
O75 Fe1 O55 93.66(17) . .
O1 Fe1 O90 96.17(17) . .
O75 Fe1 O90 91.38(19) . .
O55 Fe1 O90 167.59(18) . .
O1 Fe1 O50 97.42(17) . .
O75 Fe1 O50 166.00(18) . .
O55 Fe1 O50 87.28(19) . .
O90 Fe1 O50 85.1(2) . .
O1 Fe1 O95 179.63(17) . .
O75 Fe1 O95 83.65(17) . .
O55 Fe1 O95 85.10(17) . .
O90 Fe1 O95 84.19(18) . .
O50 Fe1 O95 82.51(18) . .
O2 Fe2 O3 90.41(16) . .
O2 Fe2 O35 96.59(17) . .
O3 Fe2 O35 104.22(17) . .
O2 Fe2 O44 178.35(17) . .
O3 Fe2 O44 88.02(16) . .
O35 Fe2 O44 83.28(17) . .
O2 Fe2 O49 93.50(17) . .
O3 Fe2 O49 170.59(17) . .
O35 Fe2 O49 83.84(17) . .
O44 Fe2 O49 88.12(18) . .
O2 Fe2 O1 83.53(15) . .
O3 Fe2 O1 83.40(15) . .
O35 Fe2 O1 172.38(16) . .
O44 Fe2 O1 96.81(16) . .
O49 Fe2 O1 88.54(16) . .
O2 Fe3 O4 95.45(16) . .
O2 Fe3 O13 95.35(17) . .
O4 Fe3 O13 91.19(17) . .
O2 Fe3 O89 90.56(17) . .
O4 Fe3 O89 172.33(16) . .
O13 Fe3 O89 92.99(18) . .
O2 Fe3 O84 173.98(17) . .
O4 Fe3 O84 90.43(16) . .
O13 Fe3 O84 85.79(17) . .
O89 Fe3 O84 83.48(17) . .
O2 Fe3 O1 84.13(15) . .
O4 Fe3 O1 82.84(15) . .
O13 Fe3 O1 173.92(17) . .
O89 Fe3 O1 93.07(16) . .
O84 Fe3 O1 95.36(15) . .
O54 Fe4 O64 89.30(16) . .
O54 Fe4 O4 174.37(16) . .
O64 Fe4 O4 95.21(16) . .
O54 Fe4 O74 92.31(17) . .
O64 Fe4 O74 90.37(16) . .
O4 Fe4 O74 91.03(16) . .
O54 Fe4 O1 91.42(16) . .
O64 Fe4 O1 174.74(16) . .
O4 Fe4 O1 83.79(15) . .
O74 Fe4 O1 94.81(15) . .
O54 Fe4 O3 96.96(16) . .
O64 Fe4 O3 92.61(15) . .
O4 Fe4 O3 79.51(15) . .
O74 Fe4 O3 170.30(16) . .
O1 Fe4 O3 82.13(15) . .
O2 Fe5 O5 92.05(16) . .
O2 Fe5 O14 95.60(17) . .
O5 Fe5 O14 97.91(17) . .
O2 Fe5 O80 173.87(17) . .
O5 Fe5 O80 93.68(16) . .
O14 Fe5 O80 81.44(17) . .
O2 Fe5 O34 99.18(17) . .
O5 Fe5 O34 94.70(17) . .
O14 Fe5 O34 160.18(18) . .
O80 Fe5 O34 82.55(17) . .
O2 Fe5 O94 90.77(17) . .
O5 Fe5 O94 177.15(17) . .
O14 Fe5 O94 81.37(19) . .
O80 Fe5 O94 83.49(17) . .
O34 Fe5 O94 85.28(19) . .
O3 Fe6 O6 82.59(16) . .
O3 Fe6 O65 94.43(16) . .
O6 Fe6 O65 93.74(16) . .
O3 Fe6 O40 95.70(16) . .
O6 Fe6 O40 89.67(16) . .
O65 Fe6 O40 169.65(17) . .
O3 Fe6 O60 178.14(18) . .
O6 Fe6 O60 96.37(17) . .
O65 Fe6 O60 84.09(18) . .
O40 Fe6 O60 85.82(18) . .
O3 Fe6 O45 91.55(16) . .
O6 Fe6 O45 172.45(16) . .
O65 Fe6 O45 91.44(17) . .
O40 Fe6 O45 86.17(17) . .
O60 Fe6 O45 89.62(17) . .
O5 Fe7 O6 105.68(16) . .
O5 Fe7 O7 104.68(16) . .
O6 Fe7 O7 100.44(16) . .
O5 Fe7 O3 109.52(15) . .
O6 Fe7 O3 80.13(16) . .
O7 Fe7 O3 144.30(16) . .
O5 Fe7 O4 124.33(15) . .
O6 Fe7 O4 129.38(15) . .
O7 Fe7 O4 75.90(15) . .
O3 Fe7 O4 76.61(15) . .
O7 Fe8 O18 93.05(17) . .
O7 Fe8 O4 80.26(16) . .
O18 Fe8 O4 140.46(17) . .
O7 Fe8 O85 159.58(18) . .
O18 Fe8 O85 82.49(17) . .
O4 Fe8 O85 90.50(16) . .
O7 Fe8 Cl1 104.22(13) . .
O18 Fe8 Cl1 101.55(14) . .
O4 Fe8 Cl1 117.91(12) . .
O85 Fe8 Cl1 96.20(14) . .
O8 Fe9 O5 90.70(16) . .
O8 Fe9 O23 95.58(16) . .
O5 Fe9 O23 100.59(16) . .
O8 Fe9 O79 169.52(17) . .
O5 Fe9 O79 99.52(16) . .
O23 Fe9 O79 84.89(17) . .
O8 Fe9 O29 85.50(16) . .
O5 Fe9 O29 166.08(16) . .
O23 Fe9 O29 93.11(16) . .
O79 Fe9 O29 84.02(16) . .
O8 Fe9 O39 85.75(15) . .
O5 Fe9 O39 88.41(15) . .
O23 Fe9 O39 170.87(16) . .
O79 Fe9 O39 92.18(16) . .
O29 Fe9 O39 77.97(15) . .
O6 Fe10 O8 94.39(16) . .
O6 Fe10 O70 99.53(16) . .
O8 Fe10 O70 96.44(16) . .
O6 Fe10 O59 93.77(16) . .
O8 Fe10 O59 168.82(17) . .
O70 Fe10 O59 89.73(18) . .
O6 Fe10 O30 165.20(16) . .
O8 Fe10 O30 85.26(16) . .
O70 Fe10 O30 95.21(17) . .
O59 Fe10 O30 84.90(16) . .
O6 Fe10 O39 86.17(15) . .
O8 Fe10 O39 82.70(15) . .
O70 Fe10 O39 174.29(16) . .
O59 Fe10 O39 90.24(17) . .
O30 Fe10 O39 79.11(15) . .
O8 Fe11 O7 92.97(16) . .
O8 Fe11 O69 95.29(17) . .
O7 Fe11 O69 93.92(17) . .
O8 Fe11 O24 96.85(17) . .
O7 Fe11 O24 91.78(16) . .
O69 Fe11 O24 166.29(17) . .
O8 Fe11 O19 174.03(17) . .
O7 Fe11 O19 92.82(16) . .
O69 Fe11 O19 85.80(17) . .
O24 Fe11 O19 81.47(17) . .
O8 Fe11 O28 92.00(17) . .
O7 Fe11 O28 174.18(17) . .
O69 Fe11 O28 88.64(18) . .
O24 Fe11 O28 84.61(17) . .
O19 Fe11 O28 82.15(16) . .
Fe1 O1 Fe4 118.50(19) . .
Fe1 O1 Fe3 122.07(19) . .
Fe4 O1 Fe3 94.81(15) . .
Fe1 O1 Fe2 126.49(19) . .
Fe4 O1 Fe2 95.43(15) . .
Fe3 O1 Fe2 91.83(15) . .
Fe5 O2 Fe3 130.7(2) . .
Fe5 O2 Fe2 126.8(2) . .
Fe3 O2 Fe2 100.10(17) . .
Fe6 O3 Fe2 126.3(2) . .
Fe6 O3 Fe4 122.51(19) . .
Fe2 O3 Fe4 97.82(17) . .
Fe6 O3 Fe7 94.71(16) . .
Fe2 O3 Fe7 116.23(19) . .
Fe4 O3 Fe7 96.16(16) . .
Fe8 O4 Fe3 120.21(18) . .
Fe8 O4 Fe4 130.96(19) . .
Fe3 O4 Fe4 98.27(16) . .
Fe8 O4 Fe7 96.57(15) . .
Fe3 O4 Fe7 109.43(17) . .
Fe4 O4 Fe7 97.88(15) . .
Fe7 O5 Fe5 118.17(19) . .
Fe7 O5 Fe9 119.16(19) . .
Fe5 O5 Fe9 122.7(2) . .
Fe10 O6 Fe7 117.76(19) . .
Fe10 O6 Fe6 127.0(2) . .
Fe7 O6 Fe6 100.19(17) . .
Fe8 O7 Fe11 131.8(2) . .
Fe8 O7 Fe7 107.28(19) . .
Fe11 O7 Fe7 119.07(19) . .
Fe11 O8 Fe9 124.3(2) . .
Fe11 O8 Fe10 126.5(2) . .
Fe9 O8 Fe10 103.17(17) . .
C1 O13 Fe3 129.3(4) . .
C1 O14 Fe5 132.5(4) . .
O14 C1 O13 124.9(5) . .
O14 C1 C2 117.8(6) . .
O13 C1 C2 117.2(5) . .
C3 C2 C7 121.8(6) . .
C3 C2 C1 119.9(6) . .
C7 C2 C1 118.2(6) . .
C4 C3 C2 118.9(7) . .
C3 C4 O15 125.2(7) . .
C3 C4 C5 121.0(7) . .
O15 C4 C5 113.8(7) . .
O16 C5 C6 122.4(7) . .
O16 C5 C4 118.5(7) . .
C6 C5 C4 119.0(7) . .
C7 C6 O17 124.4(7) . .
C7 C6 C5 120.4(7) . .
O17 C6 C5 115.2(7) . .
C6 C7 C2 118.9(7) . .
C4 O15 C8X 114.5(8) . .
C4 O15 C8 114.5(7) . .
C5 O16 C9 115.3(7) . .
C6 O17 C10 116.3(6) . .
C11 O18 Fe8 127.4(4) . .
C11 O19 Fe11 126.4(4) . .
O19 C11 O18 126.5(5) . .
O19 C11 C12 117.8(5) . .
O18 C11 C12 115.7(5) . .
C13 C12 C17 122.0(6) . .
C13 C12 C11 117.6(6) . .
C17 C12 C11 120.4(6) . .
C12 C13 C14 118.1(7) . .
C15 C14 O20X 107.0(9) . .
C15 C14 C13 121.0(8) . .
O20X C14 C13 128.5(9) . .
C15 C14 O20 126.4(8) . .
C13 C14 O20 111.5(8) . .
O21 C15 C14 119.9(8) . .
O21 C15 C16 120.2(8) . .
C14 C15 C16 119.8(7) . .
O22 C16 C17 124.4(7) . .
O22 C16 C15 115.3(6) . .
C17 C16 C15 120.2(7) . .
C12 C17 C16 118.8(6) . .
C14 O20 C18 109.8(10) . .
C14 O20X C18X 113.9(13) . .
C15 O21 C19 114.1(10) . .
C16 O22 C20 117.7(6) . .
C21 O23 Fe9 126.9(4) . .
C21 O24 Fe11 130.4(4) . .
O24 C21 O23 123.2(5) . .
O24 C21 C22 118.5(5) . .
O23 C21 C22 118.4(5) . .
C27 C22 C23 121.4(6) . .
C27 C22 C21 119.0(6) . .
C23 C22 C21 119.5(6) . .
C22 C23 C24 119.4(6) . .
O25 C24 C23 124.1(6) . .
O25 C24 C25 116.2(6) . .
C23 C24 C25 119.7(6) . .
O26 C25 C26 120.9(7) . .
O26 C25 C24 119.2(7) . .
C26 C25 C24 119.9(6) . .
O27 C26 C25 115.9(6) . .
O27 C26 C27 123.4(7) . .
C25 C26 C27 120.6(6) . .
C22 C27 C26 119.0(6) . .
C24 O25 C28 117.5(5) . .
C25 O26 C29 112.7(6) . .
C26 O27 C30 116.2(6) . .
C31 O28 Fe11 128.9(5) . .
O28 C31 N1 125.3(7) . .
C31 N1 C32 121.8(7) . .
C31 N1 C33 124.3(7) . .
C32 N1 C33 113.7(6) . .
C34 O29 Fe9 127.4(4) . .
C34 O30 Fe10 127.3(4) . .
O30 C34 O29 126.5(5) . .
O30 C34 C35 116.8(5) . .
O29 C34 C35 116.6(5) . .
C36 C35 C40 120.8(6) . .
C36 C35 C34 120.1(6) . .
C40 C35 C34 119.1(6) . .
C35 C36 C37 120.3(7) . .
C36 C37 C38 119.5(7) . .
C36 C37 O31 123.1(8) . .
C38 C37 O31 111.4(8) . .
C36 C37 O31X 120.7(9) . .
C38 C37 O31X 117.4(8) . .
O32 C38 C39 116.9(7) . .
O32 C38 C37 124.0(7) . .
C39 C38 C37 119.1(6) . .
O33 C39 C38 114.8(6) . .
O33 C39 C40 124.4(6) . .
C38 C39 C40 120.8(6) . .
C35 C40 C39 119.1(6) . .
C37 O31 C41 114.5(10) . .
C37 O31X C41X 127.4(10) . .
C42 O32 C38 125.0(11) . .
C42 O32 C42X 51.2(13) . .
C38 O32 C42X 124.9(10) . .
C39 O33 C43 116.4(5) . .
C44 O34 Fe5 131.9(4) . .
C44 O35 Fe2 136.8(4) . .
O34 C44 O35 125.9(6) . .
O34 C44 C45 117.9(5) . .
O35 C44 C45 116.2(5) . .
C50 C45 C46 122.1(6) . .
C50 C45 C44 119.2(6) . .
C46 C45 C44 118.7(5) . .
C45 C46 C47 118.6(6) . .
O36 C47 C46 124.6(6) . .
O36 C47 C48 114.8(6) . .
C46 C47 C48 120.6(7) . .
O37 C48 C47 121.1(7) . .
O37 C48 C49 118.6(7) . .
C47 C48 C49 120.2(6) . .
O38 C49 C48 115.2(6) . .
O38 C49 C50 125.9(7) . .
C48 C49 C50 119.0(6) . .
C45 C50 C49 119.4(6) . .
C47 O36 C51 116.4(6) . .
C48 O37 C52 110.5(12) . .
C48 O37 C52X 110.5(11) . .
C52 O37 C52X 129.8(14) . .
C49 O38 C53 116.6(6) . .
C54 O39 Fe9 135.8(4) . .
C54 O39 Fe10 121.8(4) . .
Fe9 O39 Fe10 88.38(14) . .
C54 O40 Fe6 131.0(4) . .
O40 C54 O39 124.9(5) . .
O40 C54 C55 116.6(5) . .
O39 C54 C55 118.5(5) . .
C56 C55 C60 123.6(6) . .
C56 C55 C54 116.7(5) . .
C60 C55 C54 119.6(5) . .
C55 C56 C57 117.8(6) . .
C58 C57 O41 116.5(6) . .
C58 C57 C56 121.2(6) . .
O41 C57 C56 122.2(7) . .
C57 C58 O42 120.3(6) . .
C57 C58 C59 120.5(6) . .
O42 C58 C59 119.2(6) . .
O43 C59 C58 115.9(5) . .
O43 C59 C60 124.5(6) . .
C58 C59 C60 119.6(6) . .
C55 C60 C59 117.2(6) . .
C57 O41 C61 115.7(7) . .
C57 O41 C61X 112.1(9) . .
C58 O42 C62 112.0(5) . .
C59 O43 C63 116.5(6) . .
C64 O44 Fe2 128.8(4) . .
C64 O45 Fe6 134.3(4) . .
O44 C64 O45 125.0(5) . .
O44 C64 C65 117.5(5) . .
O45 C64 C65 117.5(5) . .
C66 C65 C70 122.0(6) . .
C66 C65 C64 117.4(6) . .
C70 C65 C64 120.6(6) . .
C67 C66 C65 119.4(7) . .
C66 C67 C68 120.7(7) . .
C66 C67 O46 124.1(8) . .
C68 C67 O46 115.1(7) . .
O47 C68 C67 122.6(8) . .
O47 C68 C69 117.8(7) . .
C67 C68 C69 119.4(7) . .
O48 C69 C70 124.0(7) . .
O48 C69 C68 115.2(6) . .
C70 C69 C68 120.7(7) . .
C69 C70 C65 117.7(7) . .
C67 O46 C71 118.2(7) . .
C68 O47 C72 114.9(8) . .
C69 O48 C73 116.2(6) . .
C74 O49 Fe2 134.2(4) . .
C74 O50 Fe1 129.9(4) . .
O49 C74 O50 127.0(6) . .
O49 C74 C75 115.6(6) . .
O50 C74 C75 117.4(5) . .
C80 C75 C76 122.2(6) . .
C80 C75 C74 118.5(6) . .
C76 C75 C74 119.2(6) . .
C75 C76 C77 118.5(6) . .
O51 C77 C76 125.0(6) . .
O51 C77 C78 114.6(6) . .
C76 C77 C78 120.5(6) . .
O52 C78 C77 121.3(6) . .
O52 C78 C79 118.4(6) . .
C77 C78 C79 120.1(6) . .
O53 C79 C78 115.3(6) . .
O53 C79 C80 125.9(6) . .
C78 C79 C80 118.8(6) . .
C75 C80 C79 119.6(6) . .
C77 O51 C81 116.2(6) . .
C78 O52 C82 112.4(6) . .
C79 O53 C83 116.3(6) . .
C84 O54 Fe4 135.1(4) . .
C84 O55 Fe1 129.9(4) . .
O55 C84 O54 125.6(5) . .
O55 C84 C85 117.4(5) . .
O54 C84 C85 117.0(5) . .
C90 C85 C86 121.6(6) . .
C90 C85 C84 119.2(6) . .
C86 C85 C84 118.9(5) . .
C87 C86 C85 118.9(6) . .
O56 C87 C86 124.4(6) . .
O56 C87 C88 115.0(6) . .
C86 C87 C88 120.5(6) . .
C87 C88 C89 119.7(7) . .
C87 C88 O108 112.8(8) . .
C89 C88 O108 125.5(8) . .
C87 C88 O57 119.8(8) . .
C89 C88 O57 118.6(8) . .
C90 C89 C88 120.4(7) . .
C90 C89 O58 122.6(8) . .
C88 C89 O58 115.5(8) . .
C90 C89 O58X 120.7(11) . .
C88 C89 O58X 108.8(10) . .
O58 C89 O58X 45.1(9) . .
C85 C90 C89 118.8(7) . .
C87 O56 C91 115.7(6) . .
C89 O58 C93 118.2(8) . .
O58X C93X C12A 144(2) . 2_757
C89 O58X C93X 118.5(18) . .
C92 O57 C88 114.3(9) . .
C92X O108 C88 114.3(9) . .
C94 O59 Fe10 137.1(4) . .
C94 O60 Fe6 130.5(4) . .
O59 C94 O60 125.3(5) . .
O59 C94 C95 117.8(5) . .
O60 C94 C95 116.9(5) . .
C96 C95 C100 122.0(6) . .
C96 C95 C94 118.1(6) . .
C100 C95 C94 119.9(6) . .
C95 C96 C97 118.1(7) . .
O61 C97 C98 115.7(7) . .
O61 C97 C96 123.5(7) . .
C98 C97 C96 120.8(7) . .
C97 C98 C99 119.6(7) . .
C97 C98 O62X 107.9(9) . .
C99 C98 O62X 131.5(9) . .
C97 C98 O62 125.6(8) . .
C99 C98 O62 113.3(8) . .
C100 C99 O63X 131.1(16) . .
C100 C99 O63 120.4(9) . .
C100 C99 C98 121.2(7) . .
O63X C99 C98 106.1(13) . .
O63 C99 C98 118.1(9) . .
C99 C100 C95 118.3(7) . .
C97 O61 C101 117.8(6) . .
C98 O62 C102 107.7(9) . .
C98 O62X C10X 121.0(14) . .
C99 O63X C10Y 103(3) . .
C99 O63 C103 124.0(12) . .
C104 O64 Fe4 127.3(4) . .
C104 O65 Fe6 123.1(4) . .
O65 C104 O64 123.4(5) . .
O65 C104 C105 117.8(5) . .
O64 C104 C105 118.8(5) . .
C106 C105 C110 121.3(6) . .
C106 C105 C104 119.6(6) . .
C110 C105 C104 119.1(6) . .
C105 C106 C107 119.1(6) . .
O66 C107 C108 115.9(6) . .
O66 C107 C106 124.2(6) . .
C108 C107 C106 119.9(6) . .
O67 C108 C107 121.0(7) . .
O67 C108 C109 118.3(6) . .
C107 C108 C109 120.6(6) . .
O68 C109 C110 124.0(7) . .
O68 C109 C108 115.7(6) . .
C110 C109 C108 120.3(6) . .
C109 C110 C105 118.7(6) . .
C107 O66 C111 117.2(6) . .
C108 O67 C112 112.7(5) . .
C109 O68 C113 116.8(6) . .
C114 O69 Fe11 134.3(4) . .
C114 O70 Fe10 132.9(4) . .
O70 C114 O69 125.6(6) . .
O70 C114 C115 116.7(6) . .
O69 C114 C115 117.7(5) . .
C120 C115 C116 122.6(6) . .
C120 C115 C114 118.9(6) . .
C116 C115 C114 118.4(6) . .
C115 C116 C117 117.8(8) . .
O71X C117 C118 107.6(18) . .
O71X C117 C116 130.3(19) . .
C118 C117 C116 120.7(8) . .
C118 C117 O71 120.4(11) . .
C116 C117 O71 118.5(12) . .
O72 C118 C117 117.6(9) . .
O72 C118 C119 121.8(9) . .
C117 C118 C119 120.5(7) . .
O73 C119 C118 116.3(8) . .
O73 C119 C120 124.0(8) . .
C118 C119 C120 119.6(8) . .
C115 C120 C119 118.9(7) . .
C121 O71 C117 119.9(16) . .
C117 O71X C12Z 113(3) . .
C118 O72 C122 120.5(15) . .
C118 O72 C12A 112.7(9) . .
C122 O72 C12A 65.6(15) . .
C119 O73 C123 116.2(7) . .
O72 C12A C93X 143.3(15) . 2_757
C124 O74 Fe4 133.3(4) . .
C124 O75 Fe1 134.5(4) . .
O74 C124 O75 124.5(5) . .
O74 C124 C125 118.2(5) . .
O75 C124 C125 117.2(5) . .
C12Q C125 C13W 121(3) . .
C12Q C125 C130 119(3) . .
C13W C125 C126 119.0(18) . .
C130 C125 C126 121.0(14) . .
C12Q C125 C124 119(3) . .
C13W C125 C124 119.0(16) . .
C130 C125 C124 119.1(9) . .
C126 C125 C124 119.5(12) . .
C127 O76 C131 111(5) . .
C128 O77 C132 113.7(10) . .
C127 C126 C125 119(2) . .
C126 C127 O76 129(3) . .
C126 C127 C128 119(3) . .
O76 C127 C128 112(3) . .
O77 C128 C129 121.0(11) . .
O77 C128 C127 118.3(19) . .
C129 C128 C127 120.8(19) . .
C130 C129 O78 125.6(13) . .
C130 C129 C128 119.6(12) . .
O78 C129 C128 114.8(10) . .
C129 C130 C125 120.5(14) . .
C13G O76X C12E 122(10) . .
C12X O77X C13H 110.7(19) . .
C125 C12Q C12E 117(4) . .
C12X C12E O76X 124(7) . .
C12X C12E C12Q 125(6) . .
O76X C12E C12Q 111(4) . .
C12E C12X O77X 122(5) . .
C12E C12X C12Y 118(5) . .
O77X C12X C12Y 121(2) . .
O78X C12Y C13W 125(2) . .
O78X C12Y C12X 113.8(18) . .
C13W C12Y C12X 119(2) . .
C12Y C13W C125 120(3) . .
C129 O78 C133 115.9(10) . .
C13Q O78X C12Y 117.3(18) . .
C134 O79 Fe9 121.6(4) . .
C134 O80 Fe5 128.3(4) . .
O79 C134 O80 124.5(6) . .
O79 C134 C135 119.3(5) . .
O80 C134 C135 116.1(5) . .
C13Z C135 C14Y 122.8(14) . .
C14Y C135 C136 119.0(10) . .
C13Z C135 C140 118.0(9) . .
C136 C135 C140 120.4(9) . .
C13Z C135 C134 120.5(8) . .
C14Y C135 C134 116.5(10) . .
C136 C135 C134 122.5(6) . .
C140 C135 C134 117.0(7) . .
O82 C138 C13X 120.4(11) . .
O82 C138 C13Y 122.1(7) . .
C13X C138 C13Y 117.5(11) . .
O82 C138 C137 118.9(7) . .
C13Y C138 C137 116.1(9) . .
O82 C138 C139 119.4(6) . .
C13X C138 C139 117.1(11) . .
C137 C138 C139 121.7(8) . .
C135 C136 C137 119.9(10) . .
O81 C137 C138 114.3(9) . .
O81 C137 C136 126.7(7) . .
C138 C137 C136 119.1(11) . .
C140 C139 C138 118.6(8) . .
C140 C139 O83 121.4(6) . .
C138 C139 O83 119.1(7) . .
C139 C140 C135 120.4(10) . .
C137 O81 C141 113.2(10) . .
C143 O83 C139 117.8(9) . .
C135 C13Z C13X 118.1(15) . .
O81X C13X C138 116.3(15) . .
O81X C13X C13Z 121.3(11) . .
C138 C13X C13Z 121.7(17) . .
C14Y C13Y C138 123.4(11) . .
C14Y C13Y O83Y 121.4(7) . .
C138 C13Y O83Y 114.3(11) . .
C135 C14Y C13Y 116.5(15) . .
C13X O81X C14X 119.8(17) . .
C14Z O83Y C13Y 130.0(15) . .
O7W C14Z O83Y 116(2) . .
C138 O82 C142 113.3(7) . .
C144 O84 Fe3 126.8(4) . .
C144 O85 Fe8 137.3(4) . .
O85 C144 O84 126.0(6) . .
O85 C144 C145 117.0(5) . .
O84 C144 C145 117.0(5) . .
C146 C145 C150 122.4(6) . .
C146 C145 C144 119.1(6) . .
C150 C145 C144 118.4(6) . .
C145 C146 C147 119.3(6) . .
O86 C147 C148 116.0(6) . .
O86 C147 C146 124.5(7) . .
C148 C147 C146 119.5(7) . .
O87 C148 C149 118.0(7) . .
O87 C148 C147 121.8(7) . .
C149 C148 C147 120.2(7) . .
C148 C149 C150 120.4(8) . .
C148 C149 O88X 112.8(11) . .
C150 C149 O88X 121.6(11) . .
C148 C149 O88 116.4(8) . .
C150 C149 O88 122.4(9) . .
C145 C150 C149 118.1(8) . .
C147 O86 C151 116.9(6) . .
C148 O87 C152 115.6(8) . .
C149 O88 C153 117.6(9) . .
C149 O88X C15X 112.9(18) . .
C154 O89 Fe3 125.7(4) . .
C154 O90 Fe1 133.8(4) . .
O90 C154 O89 125.6(5) . .
O90 C154 C155 118.6(6) . .
O89 C154 C155 115.8(6) . .
C160 C155 C156 121.2(6) . .
C160 C155 C154 121.2(6) . .
C156 C155 C154 117.7(6) . .
C155 C156 C157 118.7(7) . .
O91 C157 C158 116.6(6) . .
O91 C157 C156 122.8(7) . .
C158 C157 C156 120.6(7) . .
O92 C158 C157 122.5(8) . .
O92 C158 C159 117.5(7) . .
C157 C158 C159 119.8(6) . .
O93X C159 C160 128(3) . .
O93X C159 C158 112(3) . .
C160 C159 C158 119.9(7) . .
C160 C159 O93 120(2) . .
C158 C159 O93 120(2) . .
C155 C160 C159 119.5(6) . .
C157 O91 C161 118.0(6) . .
C158 O92 C162 114.7(8) . .
C163 O93 C159 116(4) . .
C159 O93X C16Y 118(5) . .
C164 O94 Fe5 127.6(4) . .
O94 C164 N2 124.3(6) . .
C164 N2 C165 122.8(6) . .
C164 N2 C16X 120.6(12) . .
C165 N2 C16X 112.5(13) . .
C164 N2 C166 119.0(9) . .
C165 N2 C166 116.1(8) . .
C167 O95 Fe1 119.0(8) . .
O95 C167 N3 124.0(15) . .
O2W N3 C167 136.3(16) . .
C167 N3 C168 118.3(15) . .
O2W N3 C169 98.0(19) . .
C167 N3 C169 116.6(17) . .
C168 N3 C169 125.1(18) . .
O2W N3 O3W 52.5(15) . .
C167 N3 O3W 114.7(11) . .
C168 N3 O3W 87.2(11) . .
C169 N3 O3W 68.9(13) . .
O2W C168 N3 68(2) . .
N3 C169 O3W 64.2(12) . .
O96 C171 C170 103.4(16) . .
C170 C171 O11W 122.0(19) . .
C170 C171 O9W 73.2(19) . .
O11W C171 O9W 56.1(19) . .
O11W O96 O9W 123(5) . .
O11W O96 C171 110(4) . .
O9W O96 C171 89(2) . .
O9W O96 C172 124(3) . .
C171 O96 C172 109.5(14) . .
O11W C172 C173 109(3) . .
O96 C172 C173 108.9(16) . .
O97 C174 O13W 142(3) . .
O97 C174 N4 118.1(19) . .
O97 C174 O8W 110.2(18) . .
O8W N4 O13W 109(7) . .
O8W N4 C174 128(4) . .
O13W N4 C174 68(4) . .
O8W N4 C175 97(4) . .
O13W N4 C175 53(4) . .
C174 N4 C175 115(2) . .
O13W N4 C176 147(5) . .
C174 N4 C176 131(2) . .
C175 N4 C176 113(2) . .
C177 O98 C179 71.7(12) . 2_757
O98 C177 C178 171.0(15) . 2_757
O98 C177 N5 121.6(12) . .
C178 C177 N5 65.9(6) 2_757 .
O98 C177 C179 57.7(11) . 2_757
C178 C177 C179 129.6(8) 2_757 2_757
N5 C177 C179 63.9(7) . 2_757
C177 N5 C177 180.000(4) 2_757 .
C177 N5 C178 55.0(10) 2_757 .
C177 N5 C178 125.0(10) . .
C177 N5 C178 125.0(10) 2_757 2_757
C177 N5 C178 55.0(10) . 2_757
C178 N5 C178 180.0(13) . 2_757
C177 N5 C179 62.3(9) 2_757 .
C177 N5 C179 117.7(9) . .
C178 N5 C179 117.2(10) . .
C178 N5 C179 62.8(10) 2_757 .
C177 N5 C179 117.7(9) 2_757 2_757
C177 N5 C179 62.3(9) . 2_757
C178 N5 C179 62.8(10) . 2_757
C178 N5 C179 117.2(10) 2_757 2_757
C179 N5 C179 180.0(13) . 2_757
C177 C178 N5 59.1(4) 2_757 .
C177 C178 C179 119.7(7) 2_757 2_757
N5 C178 C179 60.8(8) . 2_757
O98 C179 C177 50.6(7) 2_757 2_757
O98 C179 N5 104.3(12) 2_757 .
C177 C179 N5 53.7(6) 2_757 .
O98 C179 C178 160.3(15) 2_757 2_757
C177 C179 C178 110.0(11) 2_757 2_757
N5 C179 C178 56.4(7) . 2_757
O16W C180 O99 126(2) . .
O16W C180 O17W 125(2) . .
O99 C180 N6 124.6(13) . .
O17W C180 N6 123.9(11) . .
O16W N6 C181 114(4) . .
O16W N6 C182 118(4) . .
C181 N6 C182 128.2(15) . .
C181 N6 C180 116.2(13) . .
C182 N6 C180 115.4(12) . .
O100 C184 C183 110(2) . .
C184 O100 C185 112.5(17) . .
O100 C185 C186 110(2) . .
O101 C188 C187 106(3) . .
C189 O101 C188 109(3) . .
O101 C189 C190 106(3) . .
C168 O2W N3 76(2) . .
C168 O2W O3W 148(3) . .
N3 O2W O3W 78.1(18) . .
O4W O3W O2W 124(2) . .
O4W O3W N3 91.4(17) . .
O2W O3W N3 49.4(14) . .
O4W O3W C169 102.4(19) . .
O2W O3W C169 79.8(17) . .
N3 O3W C169 46.9(9) . .
N4 O8W C176 120(6) . .
O13W O8W C176 156(5) . .
N4 O8W C175 62(3) . .
O13W O8W C175 47(3) . .
C176 O8W C175 127(4) . .
C176 O8W C174 127(4) . .
C175 O8W C174 88(2) . .
O96 O9W C171 47.7(17) . .
O11W O9W C171 56.0(19) . .
O96 O11W C172 178(6) . .
C172 O11W O9W 141(3) . .
O96 O11W C171 51(3) . .
C172 O11W C171 128(3) . .
O9W O11W C171 68(2) . .
N4 O13W C175 102(5) . .
O8W O13W C175 97(4) . .
N4 O13W C174 85(4) . .
O8W O13W C174 105(4) . .
C175 O13W C174 151(4) . .
O10W O15W O18W 80(3) . .
N6 O16W C180 176(5) . .
N6 O16W O99 148(4) . .
N6 O16W C181 47(3) . .
C180 O16W C181 136(3) . .
O99 O16W C181 164(2) . .
N6 O16W C182 45(3) . .
C180 O16W C182 132(3) . .
O99 O16W C182 103.3(16) . .
C181 O16W C182 92(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O1 1.917(4) .
Fe1 O75 1.989(4) .
Fe1 O55 2.013(4) .
Fe1 O90 2.025(5) .
Fe1 O50 2.040(4) .
Fe1 O95 2.091(5) .
Fe2 O2 1.955(4) .
Fe2 O3 1.968(4) .
Fe2 O35 1.998(4) .
Fe2 O44 2.026(4) .
Fe2 O49 2.031(4) .
Fe2 O1 2.089(4) .
Fe3 O2 1.946(4) .
Fe3 O4 1.997(4) .
Fe3 O13 2.001(4) .
Fe3 O89 2.028(4) .
Fe3 O84 2.031(4) .
Fe3 O1 2.074(4) .
Fe4 O54 1.987(4) .
Fe4 O64 1.994(4) .
Fe4 O4 2.001(4) .
Fe4 O74 2.014(4) .
Fe4 O1 2.033(4) .
Fe4 O3 2.077(4) .
Fe5 O2 1.892(4) .
Fe5 O5 1.939(4) .
Fe5 O14 2.024(4) .
Fe5 O80 2.030(4) .
Fe5 O34 2.049(4) .
Fe5 O94 2.159(4) .
Fe6 O3 1.959(4) .
Fe6 O6 1.965(4) .
Fe6 O65 2.012(4) .
Fe6 O40 2.033(4) .
Fe6 O60 2.036(4) .
Fe6 O45 2.048(4) .
Fe7 O5 1.904(4) .
Fe7 O6 1.923(4) .
Fe7 O7 1.931(4) .
Fe7 O3 2.095(4) .
Fe7 O4 2.115(4) .
Fe8 O7 1.874(4) .
Fe8 O18 1.984(4) .
Fe8 O4 1.990(4) .
Fe8 O85 2.026(4) .
Fe8 Cl1 2.2411(17) .
Fe9 O8 1.929(4) .
Fe9 O5 1.948(4) .
Fe9 O23 1.995(4) .
Fe9 O79 2.055(4) .
Fe9 O29 2.098(4) .
Fe9 O39 2.122(4) .
Fe10 O6 1.894(4) .
Fe10 O8 1.939(4) .
Fe10 O70 1.982(4) .
Fe10 O59 2.021(4) .
Fe10 O30 2.087(4) .
Fe10 O39 2.225(4) .
Fe11 O8 1.895(4) .
Fe11 O7 1.897(4) .
Fe11 O69 2.040(4) .
Fe11 O24 2.058(4) .
Fe11 O19 2.084(4) .
Fe11 O28 2.103(4) .
O13 C1 1.270(7) .
O14 C1 1.253(7) .
C1 C2 1.500(9) .
C2 C3 1.374(9) .
C2 C7 1.398(9) .
C3 C4 1.365(10) .
C4 O15 1.384(9) .
C4 C5 1.413(12) .
C5 O16 1.381(9) .
C5 C6 1.387(11) .
C6 C7 1.379(10) .
C6 O17 1.382(9) .
O15 C8X 1.464(14) .
O15 C8 1.464(14) .
O16 C9 1.412(12) .
O17 C10 1.427(11) .
O18 C11 1.262(7) .
O19 C11 1.257(7) .
C11 C12 1.510(9) .
C12 C13 1.387(10) .
C12 C17 1.392(9) .
C13 C14 1.425(10) .
C14 C15 1.369(13) .
C14 O20X 1.415(17) .
C14 O20 1.430(13) .
C15 O21 1.357(9) .
C15 C16 1.412(12) .
C16 O22 1.365(9) .
C16 C17 1.402(10) .
C18 O20 1.4500(10) .
C18X O20X 1.4499(11) .
O21 C19 1.405(17) .
O22 C20 1.422(11) .
O23 C21 1.292(7) .
O24 C21 1.267(7) .
C21 C22 1.488(8) .
C22 C27 1.379(9) .
C22 C23 1.384(9) .
C23 C24 1.394(9) .
C24 O25 1.370(9) .
C24 C25 1.395(10) .
C25 O26 1.374(8) .
C25 C26 1.385(11) .
C26 O27 1.380(8) .
C26 C27 1.391(9) .
O25 C28 1.432(9) .
O26 C29 1.444(11) .
O27 C30 1.441(10) .
O28 C31 1.215(8) .
C31 N1 1.322(9) .
N1 C32 1.430(10) .
N1 C33 1.473(11) .
O29 C34 1.271(7) .
O30 C34 1.260(7) .
C34 C35 1.500(8) .
C35 C36 1.374(10) .
C35 C40 1.390(9) .
C36 C37 1.398(10) .
C37 C38 1.409(11) .
C37 O31 1.414(10) .
C37 O31X 1.415(10) .
C38 O32 1.356(8) .
C38 C39 1.391(11) .
C39 O33 1.370(8) .
C39 C40 1.401(9) .
O31 C41 1.428(14) .
O31X C41X 1.429(14) .
O32 C42 1.281(17) .
O32 C42X 1.41(2) .
O33 C43 1.464(10) .
O34 C44 1.252(8) .
O35 C44 1.257(7) .
C44 C45 1.506(8) .
C45 C50 1.375(9) .
C45 C46 1.393(9) .
C46 C47 1.395(9) .
C47 O36 1.383(9) .
C47 C48 1.396(11) .
C48 O37 1.372(9) .
C48 C49 1.403(11) .
C49 O38 1.347(8) .
C49 C50 1.418(9) .
O36 C51 1.430(10) .
O37 C52 1.52(3) .
O37 C52X 1.71(3) .
O38 C53 1.425(10) .
O39 C54 1.285(7) .
O40 C54 1.260(7) .
C54 C55 1.494(8) .
C55 C56 1.376(9) .
C55 C60 1.396(9) .
C56 C57 1.402(9) .
C57 C58 1.366(10) .
C57 O41 1.372(9) .
C58 O42 1.377(7) .
C58 C59 1.407(9) .
C59 O43 1.347(8) .
C59 C60 1.419(8) .
O41 C61 1.455(16) .
O41 C61X 1.63(3) .
O42 C62 1.436(8) .
O43 C63 1.390(10) .
O44 C64 1.256(7) .
O45 C64 1.287(7) .
C64 C65 1.506(9) .
C65 C66 1.381(10) .
C65 C70 1.405(10) .
C66 C67 1.378(11) .
C67 C68 1.395(12) .
C67 O46 1.398(10) .
C68 O47 1.382(9) .
C68 C69 1.401(11) .
C69 O48 1.371(9) .
C69 C70 1.400(10) .
O46 C71 1.429(13) .
O47 C72 1.392(15) .
O48 C73 1.422(10) .
O49 C74 1.249(7) .
O50 C74 1.252(8) .
C74 C75 1.512(9) .
C75 C80 1.371(9) .
C75 C76 1.383(9) .
C76 C77 1.390(10) .
C77 O51 1.377(8) .
C77 C78 1.393(10) .
C78 O52 1.375(8) .
C78 C79 1.400(10) .
C79 O53 1.364(8) .
C79 C80 1.406(9) .
O51 C81 1.432(11) .
O52 C82 1.441(10) .
O53 C83 1.432(11) .
O54 C84 1.274(7) .
O55 C84 1.272(7) .
C84 C85 1.505(9) .
C85 C90 1.383(9) .
C85 C86 1.396(9) .
C86 C87 1.379(9) .
C87 O56 1.366(8) .
C87 C88 1.393(11) .
C88 C89 1.395(12) .
C88 O108 1.452(10) .
C88 O57 1.452(10) .
C89 C90 1.389(11) .
C89 O58 1.425(12) .
C89 O58X 1.47(2) .
O56 C91 1.440(10) .
C93 O58 1.443(17) .
C93X O58X 1.48(4) .
C93X C12A 1.93(4) 2_757
O57 C92 1.4498(10) .
C92X O108 1.4498(10) .
O59 C94 1.259(7) .
O60 C94 1.278(7) .
C94 C95 1.496(8) .
C95 C96 1.401(9) .
C95 C100 1.403(9) .
C96 C97 1.402(10) .
C97 O61 1.362(9) .
C97 C98 1.388(12) .
C98 C99 1.403(12) .
C98 O62X 1.413(9) .
C98 O62 1.413(9) .
C99 C100 1.380(10) .
C99 O63X 1.389(12) .
C99 O63 1.394(10) .
O61 C101 1.426(10) .
O62 C102 1.437(15) .
O62X C10X 1.437(15) .
O63X C10Y 1.405(13) .
O63 C103 1.405(13) .
O64 C104 1.279(7) .
O65 C104 1.275(7) .
C104 C105 1.472(8) .
C105 C106 1.395(9) .
C105 C110 1.400(9) .
C106 C107 1.404(9) .
C107 O66 1.371(8) .
C107 C108 1.382(10) .
C108 O67 1.374(8) .
C108 C109 1.399(10) .
C109 O68 1.376(8) .
C109 C110 1.392(9) .
O66 C111 1.412(10) .
O67 C112 1.462(9) .
O68 C113 1.418(12) .
O69 C114 1.268(8) .
O70 C114 1.254(7) .
C114 C115 1.498(9) .
C115 C120 1.376(10) .
C115 C116 1.402(10) .
C116 C117 1.409(11) .
C117 O71X 1.27(5) .
C117 C118 1.388(15) .
C117 O71 1.48(2) .
C118 O72 1.379(9) .
C118 C119 1.397(14) .
C119 O73 1.366(10) .
C119 C120 1.416(10) .
C121 O71 1.420(16) .
C12Z O71X 1.420(16) .
O72 C122 1.506(15) .
O72 C12A 1.506(15) .
O73 C123 1.437(15) .
C12A C93X 1.93(4) 2_757
O74 C124 1.260(7) .
O75 C124 1.283(7) .
C124 C125 1.487(8) .
C125 C12Q 1.21(5) .
C125 C13W 1.41(3) .
C125 C130 1.415(17) .
C125 C126 1.49(2) .
O76 C127 1.36(6) .
O76 C131 1.39(5) .
O77 C128 1.386(14) .
O77 C132 1.412(18) .
C126 C127 1.31(5) .
C127 C128 1.52(2) .
C128 C129 1.398(18) .
C129 C130 1.36(2) .
C129 O78 1.378(14) .
O76X C13G 1.46(11) .
O76X C12E 1.49(12) .
O77X C12X 1.41(3) .
O77X C13H 1.45(3) .
C12Q C12E 1.57(10) .
C12E C12X 1.20(6) .
C12X C12Y 1.42(3) .
C12Y O78X 1.40(2) .
C12Y C13W 1.40(4) .
O78 C133 1.45(2) .
O78X C13Q 1.34(3) .
O79 C134 1.261(7) .
O80 C134 1.265(7) .
C134 C135 1.486(9) .
C135 C13Z 1.395(9) .
C135 C14Y 1.395(9) .
C135 C136 1.404(6) .
C135 C140 1.404(6) .
C138 O82 1.381(8) .
C138 C13X 1.395(9) .
C138 C13Y 1.395(9) .
C138 C137 1.404(6) .
C138 C139 1.404(6) .
C136 C137 1.404(6) .
C137 O81 1.357(15) .
C139 C140 1.404(6) .
C139 O83 1.416(10) .
O81 C141 1.450(14) .
O83 C143 1.396(14) .
C13Z C13X 1.395(9) .
C13X O81X 1.32(2) .
C13Y C14Y 1.395(9) .
C13Y O83Y 1.416(10) .
O81X C14X 1.450(14) .
O83Y C14Z 1.396(14) .
C14Z O7W 1.18(3) .
C142 O82 1.405(13) .
O84 C144 1.267(7) .
O85 C144 1.264(7) .
C144 C145 1.496(9) .
C145 C146 1.375(10) .
C145 C150 1.379(10) .
C146 C147 1.398(9) .
C147 O86 1.367(9) .
C147 C148 1.396(11) .
C148 O87 1.382(9) .
C148 C149 1.382(13) .
C149 C150 1.408(11) .
C149 O88X 1.422(11) .
C149 O88 1.423(11) .
O86 C151 1.412(10) .
O87 C152 1.410(12) .
C153 O88 1.444(13) .
C15X O88X 1.444(13) .
O89 C154 1.277(8) .
O90 C154 1.260(8) .
C154 C155 1.483(8) .
C155 C160 1.382(10) .
C155 C156 1.398(9) .
C156 C157 1.407(9) .
C157 O91 1.372(9) .
C157 C158 1.374(12) .
C158 O92 1.374(9) .
C158 C159 1.409(11) .
C159 O93X 1.21(5) .
C159 C160 1.397(9) .
C159 O93 1.51(3) .
O91 C161 1.429(11) .
O92 C162 1.444(14) .
O93 C163 1.36(5) .
O93X C16Y 1.56(6) .
O94 C164 1.233(8) .
C164 N2 1.317(8) .
N2 C165 1.470(9) .
N2 C16X 1.48(3) .
N2 C166 1.480(18) .
O95 C167 1.307(17) .
C167 N3 1.35(2) .
N3 O2W 1.33(3) .
N3 C168 1.390(17) .
N3 C169 1.390(17) .
N3 O3W 1.71(3) .
C168 O2W 0.84(3) .
C169 O3W 1.78(3) .
C170 C171 1.512(10) .
C171 O96 1.438(10) .
C171 O11W 1.74(3) .
C171 O9W 1.94(5) .
O96 O11W 0.60(3) .
O96 O9W 1.34(5) .
O96 C172 1.458(10) .
C172 O11W 0.86(3) .
C172 C173 1.513(10) .
O97 C174 1.192(10) .
C174 O13W 1.30(4) .
C174 N4 1.3999(11) .
C174 O8W 1.83(4) .
N4 O8W 0.60(3) .
N4 O13W 0.63(4) .
N4 C175 1.4899(10) .
N4 C176 1.4899(11) .
C175 O13W 1.22(4) .
C175 O8W 1.67(4) .
C176 O8W 1.09(4) .
O98 C177 1.251(9) .
O98 C179 1.37(2) 2_757
C177 C178 1.34(2) 2_757
C177 N5 1.4003(10) .
C177 C179 1.54(2) 2_757
N5 C177 1.4003(10) 2_757
N5 C178 1.4894(10) .
N5 C178 1.4894(10) 2_757
N5 C179 1.560(17) .
N5 C179 1.560(17) 2_757
C178 C177 1.34(2) 2_757
C178 C179 1.59(2) 2_757
C179 O98 1.37(2) 2_757
C179 C177 1.54(2) 2_757
C179 C178 1.59(2) 2_757
O99 C180 0.994(17) .
O99 O16W 1.69(3) .
C180 O16W 0.90(3) .
C180 O17W 1.47(2) .
C180 N6 1.509(17) .
N6 O16W 0.61(3) .
N6 C181 1.39(2) .
N6 C182 1.405(17) .
C181 O16W 1.73(4) .
C182 O16W 1.77(4) .
C183 C184 1.504(10) .
C184 O100 1.433(10) .
O100 C185 1.446(10) .
C185 C186 1.510(10) .
C187 C188 1.516(10) .
C188 O101 1.452(10) .
O101 C189 1.448(10) .
C189 C190 1.520(10) .
O2W O3W 1.39(4) .
O3W O4W 1.22(3) .
O8W O13W 1.01(5) .
O9W O11W 1.74(6) .
O10W O15W 1.33(6) .
O15W O18W 1.71(6) .
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
O75 Fe1 O1 Fe4 42.5(2) . .
O55 Fe1 O1 Fe4 -51.7(2) . .
O90 Fe1 O1 Fe4 134.6(2) . .
O50 Fe1 O1 Fe4 -139.6(2) . .
O75 Fe1 O1 Fe3 -74.4(2) . .
O55 Fe1 O1 Fe3 -168.6(2) . .
O90 Fe1 O1 Fe3 17.7(2) . .
O50 Fe1 O1 Fe3 103.5(2) . .
O75 Fe1 O1 Fe2 164.9(2) . .
O55 Fe1 O1 Fe2 70.7(2) . .
O90 Fe1 O1 Fe2 -103.0(3) . .
O50 Fe1 O1 Fe2 -17.2(3) . .
O54 Fe4 O1 Fe1 48.3(2) . .
O4 Fe4 O1 Fe1 -134.7(2) . .
O74 Fe4 O1 Fe1 -44.2(2) . .
O3 Fe4 O1 Fe1 145.1(2) . .
O54 Fe4 O1 Fe3 178.94(16) . .
O4 Fe4 O1 Fe3 -4.01(15) . .
O74 Fe4 O1 Fe3 86.51(16) . .
O3 Fe4 O1 Fe3 -84.23(16) . .
O54 Fe4 O1 Fe2 -88.75(17) . .
O4 Fe4 O1 Fe2 88.30(16) . .
O74 Fe4 O1 Fe2 178.81(16) . .
O3 Fe4 O1 Fe2 8.08(15) . .
O2 Fe3 O1 Fe1 -131.6(2) . .
O4 Fe3 O1 Fe1 132.2(2) . .
O89 Fe3 O1 Fe1 -41.3(2) . .
O84 Fe3 O1 Fe1 42.4(2) . .
O2 Fe3 O1 Fe4 100.29(17) . .
O4 Fe3 O1 Fe4 4.02(15) . .
O89 Fe3 O1 Fe4 -169.46(16) . .
O84 Fe3 O1 Fe4 -85.74(16) . .
O2 Fe3 O1 Fe2 4.68(15) . .
O4 Fe3 O1 Fe2 -91.59(15) . .
O89 Fe3 O1 Fe2 94.92(16) . .
O84 Fe3 O1 Fe2 178.65(15) . .
O2 Fe2 O1 Fe1 128.5(3) . .
O3 Fe2 O1 Fe1 -140.3(3) . .
O44 Fe2 O1 Fe1 -53.1(3) . .
O49 Fe2 O1 Fe1 34.8(3) . .
O2 Fe2 O1 Fe4 -99.68(17) . .
O3 Fe2 O1 Fe4 -8.50(16) . .
O44 Fe2 O1 Fe4 78.70(17) . .
O49 Fe2 O1 Fe4 166.63(17) . .
O2 Fe2 O1 Fe3 -4.67(15) . .
O3 Fe2 O1 Fe3 86.51(15) . .
O44 Fe2 O1 Fe3 173.71(15) . .
O49 Fe2 O1 Fe3 -98.36(17) . .
O5 Fe5 O2 Fe3 81.9(3) . .
O14 Fe5 O2 Fe3 -16.2(3) . .
O34 Fe5 O2 Fe3 177.0(3) . .
O94 Fe5 O2 Fe3 -97.6(3) . .
O5 Fe5 O2 Fe2 -77.1(3) . .
O14 Fe5 O2 Fe2 -175.3(3) . .
O34 Fe5 O2 Fe2 18.0(3) . .
O94 Fe5 O2 Fe2 103.3(3) . .
O4 Fe3 O2 Fe5 -86.0(3) . .
O13 Fe3 O2 Fe5 5.7(3) . .
O89 Fe3 O2 Fe5 98.8(3) . .
O1 Fe3 O2 Fe5 -168.2(3) . .
O4 Fe3 O2 Fe2 77.13(18) . .
O13 Fe3 O2 Fe2 168.84(18) . .
O89 Fe3 O2 Fe2 -98.11(19) . .
O1 Fe3 O2 Fe2 -5.08(16) . .
O3 Fe2 O2 Fe5 85.8(3) . .
O35 Fe2 O2 Fe5 -18.6(3) . .
O49 Fe2 O2 Fe5 -102.8(3) . .
O1 Fe2 O2 Fe5 169.1(3) . .
O3 Fe2 O2 Fe3 -78.26(18) . .
O35 Fe2 O2 Fe3 177.38(17) . .
O49 Fe2 O2 Fe3 93.18(18) . .
O1 Fe2 O2 Fe3 5.05(16) . .
O6 Fe6 O3 Fe2 138.9(3) . .
O65 Fe6 O3 Fe2 -127.9(3) . .
O40 Fe6 O3 Fe2 50.0(3) . .
O45 Fe6 O3 Fe2 -36.3(3) . .
O6 Fe6 O3 Fe4 -89.1(2) . .
O65 Fe6 O3 Fe4 4.1(2) . .
O40 Fe6 O3 Fe4 -178.0(2) . .
O45 Fe6 O3 Fe4 95.6(2) . .
O6 Fe6 O3 Fe7 11.24(15) . .
O65 Fe6 O3 Fe7 104.45(17) . .
O40 Fe6 O3 Fe7 -77.68(17) . .
O45 Fe6 O3 Fe7 -163.98(17) . .
O2 Fe2 O3 Fe6 -127.5(3) . .
O35 Fe2 O3 Fe6 -30.6(3) . .
O44 Fe2 O3 Fe6 52.0(3) . .
O1 Fe2 O3 Fe6 149.1(3) . .
O2 Fe2 O3 Fe4 91.80(17) . .
O35 Fe2 O3 Fe4 -171.29(16) . .
O44 Fe2 O3 Fe4 -88.73(17) . .
O1 Fe2 O3 Fe4 8.36(15) . .
O2 Fe2 O3 Fe7 -9.1(2) . .
O35 Fe2 O3 Fe7 87.9(2) . .
O44 Fe2 O3 Fe7 170.4(2) . .
O1 Fe2 O3 Fe7 -92.5(2) . .
O54 Fe4 O3 Fe6 -60.9(2) . .
O64 Fe4 O3 Fe6 28.7(2) . .
O4 Fe4 O3 Fe6 123.5(2) . .
O1 Fe4 O3 Fe6 -151.4(2) . .
O54 Fe4 O3 Fe2 81.86(18) . .
O64 Fe4 O3 Fe2 171.47(17) . .
O4 Fe4 O3 Fe2 -93.71(17) . .
O1 Fe4 O3 Fe2 -8.62(16) . .
O54 Fe4 O3 Fe7 -160.53(16) . .
O64 Fe4 O3 Fe7 -70.91(17) . .
O4 Fe4 O3 Fe7 23.91(15) . .
O1 Fe4 O3 Fe7 109.00(16) . .
O5 Fe7 O3 Fe6 91.69(17) . .
O6 Fe7 O3 Fe6 -11.57(15) . .
O7 Fe7 O3 Fe6 -105.8(3) . .
O4 Fe7 O3 Fe6 -146.26(17) . .
O5 Fe7 O3 Fe2 -43.0(2) . .
O6 Fe7 O3 Fe2 -146.2(2) . .
O7 Fe7 O3 Fe2 119.5(3) . .
O4 Fe7 O3 Fe2 79.1(2) . .
O5 Fe7 O3 Fe4 -144.86(15) . .
O6 Fe7 O3 Fe4 111.88(17) . .
O7 Fe7 O3 Fe4 17.7(3) . .
O4 Fe7 O3 Fe4 -22.81(14) . .
O7 Fe8 O4 Fe3 -116.9(2) . .
O18 Fe8 O4 Fe3 -33.9(4) . .
O85 Fe8 O4 Fe3 44.8(2) . .
Cl1 Fe8 O4 Fe3 142.12(15) . .
O7 Fe8 O4 Fe4 106.6(3) . .
O18 Fe8 O4 Fe4 -170.5(2) . .
O85 Fe8 O4 Fe4 -91.7(3) . .
Cl1 Fe8 O4 Fe4 5.6(3) . .
O7 Fe8 O4 Fe7 0.18(15) . .
O18 Fe8 O4 Fe7 83.1(3) . .
O85 Fe8 O4 Fe7 161.87(17) . .
Cl1 Fe8 O4 Fe7 -100.85(13) . .
O2 Fe3 O4 Fe8 124.2(2) . .
O13 Fe3 O4 Fe8 28.7(2) . .
O84 Fe3 O4 Fe8 -57.1(2) . .
O1 Fe3 O4 Fe8 -152.5(2) . .
O2 Fe3 O4 Fe4 -87.48(17) . .
O13 Fe3 O4 Fe4 177.03(17) . .
O84 Fe3 O4 Fe4 91.23(17) . .
O1 Fe3 O4 Fe4 -4.12(15) . .
O2 Fe3 O4 Fe7 13.94(19) . .
O13 Fe3 O4 Fe7 -81.55(18) . .
O84 Fe3 O4 Fe7 -167.35(18) . .
O1 Fe3 O4 Fe7 97.31(18) . .
O64 Fe4 O4 Fe8 -37.9(3) . .
O74 Fe4 O4 Fe8 52.6(3) . .
O1 Fe4 O4 Fe8 147.3(3) . .
O3 Fe4 O4 Fe8 -129.6(3) . .
O64 Fe4 O4 Fe3 179.00(16) . .
O74 Fe4 O4 Fe3 -90.54(17) . .
O1 Fe4 O4 Fe3 4.19(15) . .
O3 Fe4 O4 Fe3 87.30(16) . .
O64 Fe4 O4 Fe7 67.94(16) . .
O74 Fe4 O4 Fe7 158.40(16) . .
O1 Fe4 O4 Fe7 -106.87(16) . .
O3 Fe4 O4 Fe7 -23.76(14) . .
O5 Fe7 O4 Fe8 -98.50(19) . .
O6 Fe7 O4 Fe8 91.9(2) . .
O7 Fe7 O4 Fe8 -0.17(15) . .
O3 Fe7 O4 Fe8 156.83(18) . .
O5 Fe7 O4 Fe3 26.8(2) . .
O6 Fe7 O4 Fe3 -142.84(18) . .
O7 Fe7 O4 Fe3 125.1(2) . .
O3 Fe7 O4 Fe3 -77.88(18) . .
O5 Fe7 O4 Fe4 128.50(17) . .
O6 Fe7 O4 Fe4 -41.1(2) . .
O7 Fe7 O4 Fe4 -133.18(18) . .
O3 Fe7 O4 Fe4 23.82(15) . .
O6 Fe7 O5 Fe5 140.2(2) . .
O7 Fe7 O5 Fe5 -114.3(2) . .
O3 Fe7 O5 Fe5 55.3(2) . .
O4 Fe7 O5 Fe5 -31.5(3) . .
O6 Fe7 O5 Fe9 -40.9(2) . .
O7 Fe7 O5 Fe9 64.6(2) . .
O3 Fe7 O5 Fe9 -125.8(2) . .
O4 Fe7 O5 Fe9 147.36(18) . .
O2 Fe5 O5 Fe7 -8.6(2) . .
O14 Fe5 O5 Fe7 87.4(2) . .
O80 Fe5 O5 Fe7 169.2(2) . .
O34 Fe5 O5 Fe7 -108.0(2) . .
O2 Fe5 O5 Fe9 172.6(2) . .
O14 Fe5 O5 Fe9 -91.5(2) . .
O80 Fe5 O5 Fe9 -9.6(2) . .
O34 Fe5 O5 Fe9 73.2(2) . .
O8 Fe9 O5 Fe7 -17.9(2) . .
O23 Fe9 O5 Fe7 -113.7(2) . .
O79 Fe9 O5 Fe7 159.8(2) . .
O29 Fe9 O5 Fe7 56.1(7) . .
O39 Fe9 O5 Fe7 67.9(2) . .
O8 Fe9 O5 Fe5 161.0(2) . .
O23 Fe9 O5 Fe5 65.2(2) . .
O79 Fe9 O5 Fe5 -21.4(3) . .
O29 Fe9 O5 Fe5 -125.1(6) . .
O39 Fe9 O5 Fe5 -113.3(2) . .
O8 Fe10 O6 Fe7 9.8(2) . .
O70 Fe10 O6 Fe7 107.1(2) . .
O59 Fe10 O6 Fe7 -162.6(2) . .
O30 Fe10 O6 Fe7 -78.3(7) . .
O39 Fe10 O6 Fe7 -72.6(2) . .
O8 Fe10 O6 Fe6 140.1(2) . .
O70 Fe10 O6 Fe6 -122.6(2) . .
O59 Fe10 O6 Fe6 -32.3(3) . .
O30 Fe10 O6 Fe6 52.0(7) . .
O39 Fe10 O6 Fe6 57.7(2) . .
O5 Fe7 O6 Fe10 45.8(2) . .
O7 Fe7 O6 Fe10 -62.8(2) . .
O3 Fe7 O6 Fe10 153.4(2) . .
O4 Fe7 O6 Fe10 -143.09(18) . .
O5 Fe7 O6 Fe6 -95.98(18) . .
O7 Fe7 O6 Fe6 155.40(16) . .
O3 Fe7 O6 Fe6 11.68(15) . .
O4 Fe7 O6 Fe6 75.1(2) . .
O3 Fe6 O6 Fe10 -149.1(3) . .
O65 Fe6 O6 Fe10 116.9(2) . .
O40 Fe6 O6 Fe10 -53.3(2) . .
O60 Fe6 O6 Fe10 32.4(3) . .
O3 Fe6 O6 Fe7 -12.42(16) . .
O65 Fe6 O6 Fe7 -106.41(17) . .
O40 Fe6 O6 Fe7 83.38(17) . .
O60 Fe6 O6 Fe7 169.14(18) . .
O18 Fe8 O7 Fe11 22.8(3) . .
O4 Fe8 O7 Fe11 163.6(3) . .
O85 Fe8 O7 Fe11 99.4(5) . .
Cl1 Fe8 O7 Fe11 -79.9(3) . .
O18 Fe8 O7 Fe7 -141.0(2) . .
O4 Fe8 O7 Fe7 -0.20(18) . .
O85 Fe8 O7 Fe7 -64.4(5) . .
Cl1 Fe8 O7 Fe7 116.32(16) . .
O8 Fe11 O7 Fe8 -174.3(3) . .
O69 Fe11 O7 Fe8 90.2(3) . .
O24 Fe11 O7 Fe8 -77.3(3) . .
O19 Fe11 O7 Fe8 4.3(3) . .
O8 Fe11 O7 Fe7 -12.0(2) . .
O69 Fe11 O7 Fe7 -107.6(2) . .
O24 Fe11 O7 Fe7 84.9(2) . .
O19 Fe11 O7 Fe7 166.5(2) . .
O5 Fe7 O7 Fe8 122.55(19) . .
O6 Fe7 O7 Fe8 -128.04(19) . .
O3 Fe7 O7 Fe8 -40.5(4) . .
O4 Fe7 O7 Fe8 0.19(17) . .
O5 Fe7 O7 Fe11 -43.6(3) . .
O6 Fe7 O7 Fe11 65.8(2) . .
O3 Fe7 O7 Fe11 153.4(2) . .
O4 Fe7 O7 Fe11 -166.0(2) . .
O7 Fe11 O8 Fe9 82.5(3) . .
O69 Fe11 O8 Fe9 176.7(2) . .
O24 Fe11 O8 Fe9 -9.7(3) . .
O28 Fe11 O8 Fe9 -94.5(3) . .
O7 Fe11 O8 Fe10 -65.5(3) . .
O69 Fe11 O8 Fe10 28.7(3) . .
O24 Fe11 O8 Fe10 -157.7(2) . .
O28 Fe11 O8 Fe10 117.5(3) . .
O5 Fe9 O8 Fe11 -65.5(2) . .
O23 Fe9 O8 Fe11 35.2(3) . .
O79 Fe9 O8 Fe11 127.2(9) . .
O29 Fe9 O8 Fe11 127.9(3) . .
O39 Fe9 O8 Fe11 -153.8(3) . .
O5 Fe9 O8 Fe10 88.55(18) . .
O23 Fe9 O8 Fe10 -170.74(18) . .
O79 Fe9 O8 Fe10 -78.7(10) . .
O29 Fe9 O8 Fe10 -78.05(18) . .
O39 Fe9 O8 Fe10 0.19(17) . .
O6 Fe10 O8 Fe11 67.5(3) . .
O70 Fe10 O8 Fe11 -32.6(3) . .
O59 Fe10 O8 Fe11 -155.7(8) . .
O30 Fe10 O8 Fe11 -127.3(3) . .
O39 Fe10 O8 Fe11 153.1(3) . .
O6 Fe10 O8 Fe9 -85.75(18) . .
O70 Fe10 O8 Fe9 174.13(18) . .
O59 Fe10 O8 Fe9 51.0(9) . .
O30 Fe10 O8 Fe9 79.41(18) . .
O39 Fe10 O8 Fe9 -0.18(16) . .
O2 Fe3 O13 C1 27.6(5) . .
O4 Fe3 O13 C1 123.2(5) . .
O89 Fe3 O13 C1 -63.2(5) . .
O84 Fe3 O13 C1 -146.4(5) . .
O2 Fe5 O14 C1 5.4(6) . .
O5 Fe5 O14 C1 -87.5(6) . .
O80 Fe5 O14 C1 179.9(6) . .
O34 Fe5 O14 C1 143.5(6) . .
O94 Fe5 O14 C1 95.3(6) . .
Fe5 O14 C1 O13 24.2(10) . .
Fe5 O14 C1 C2 -154.8(4) . .
Fe3 O13 C1 O14 -45.5(9) . .
Fe3 O13 C1 C2 133.5(5) . .
O14 C1 C2 C3 -174.2(6) . .
O13 C1 C2 C3 6.7(9) . .
O14 C1 C2 C7 8.4(9) . .
O13 C1 C2 C7 -170.7(6) . .
C7 C2 C3 C4 -0.6(11) . .
C1 C2 C3 C4 -177.9(7) . .
C2 C3 C4 O15 -178.8(8) . .
C2 C3 C4 C5 1.5(12) . .
C3 C4 C5 O16 176.9(7) . .
O15 C4 C5 O16 -2.8(11) . .
C3 C4 C5 C6 -0.1(12) . .
O15 C4 C5 C6 -179.8(7) . .
O16 C5 C6 C7 -179.2(7) . .
C4 C5 C6 C7 -2.3(12) . .
O16 C5 C6 O17 0.4(11) . .
C4 C5 C6 O17 177.2(7) . .
O17 C6 C7 C2 -176.2(7) . .
C5 C6 C7 C2 3.3(11) . .
C3 C2 C7 C6 -1.9(11) . .
C1 C2 C7 C6 175.5(6) . .
C3 C4 O15 C8X -13.3(15) . .
C5 C4 O15 C8X 166.4(11) . .
C3 C4 O15 C8 13.5(14) . .
C5 C4 O15 C8 -166.8(10) . .
C6 C5 O16 C9 -65.0(11) . .
C4 C5 O16 C9 118.2(9) . .
C7 C6 O17 C10 1.5(12) . .
C5 C6 O17 C10 -178.1(7) . .
O7 Fe8 O18 C11 -47.7(5) . .
O4 Fe8 O18 C11 -126.0(5) . .
O85 Fe8 O18 C11 152.3(5) . .
Cl1 Fe8 O18 C11 57.5(5) . .
O7 Fe11 O19 C11 -37.1(5) . .
O69 Fe11 O19 C11 -130.8(5) . .
O24 Fe11 O19 C11 54.3(5) . .
O28 Fe11 O19 C11 140.0(5) . .
Fe11 O19 C11 O18 24.7(9) . .
Fe11 O19 C11 C12 -156.9(4) . .
Fe8 O18 C11 O19 28.3(9) . .
Fe8 O18 C11 C12 -150.1(4) . .
O19 C11 C12 C13 -169.9(7) . .
O18 C11 C12 C13 8.7(9) . .
O19 C11 C12 C17 11.3(10) . .
O18 C11 C12 C17 -170.2(6) . .
C17 C12 C13 C14 -4.1(13) . .
C11 C12 C13 C14 177.0(8) . .
C12 C13 C14 C15 3.5(15) . .
C12 C13 C14 O20X 159.5(12) . .
C12 C13 C14 O20 -165.2(8) . .
O20X C14 C15 O21 22.8(14) . .
C13 C14 C15 O21 -176.6(9) . .
O20 C14 C15 O21 -9.8(17) . .
O20X C14 C15 C16 -161.6(10) . .
C13 C14 C15 C16 -1.0(15) . .
O20 C14 C15 C16 165.8(10) . .
O21 C15 C16 O22 -4.1(13) . .
C14 C15 C16 O22 -179.7(9) . .
O21 C15 C16 C17 174.8(8) . .
C14 C15 C16 C17 -0.8(14) . .
C13 C12 C17 C16 2.4(12) . .
C11 C12 C17 C16 -178.8(7) . .
O22 C16 C17 C12 179.0(8) . .
C15 C16 C17 C12 0.2(12) . .
C15 C14 O20 C18 61.3(15) . .
O20X C14 O20 C18 -3.5(12) . .
C13 C14 O20 C18 -130.8(11) . .
C15 C14 O20X C18X 155.4(15) . .
C13 C14 O20X C18X -3(2) . .
O20 C14 O20X C18X -74.2(17) . .
C14 C15 O21 C19 -112.7(12) . .
C16 C15 O21 C19 71.8(12) . .
C17 C16 O22 C20 14.0(13) . .
C15 C16 O22 C20 -167.2(8) . .
O8 Fe9 O23 C21 -50.5(5) . .
O5 Fe9 O23 C21 41.3(5) . .
O79 Fe9 O23 C21 140.1(5) . .
O29 Fe9 O23 C21 -136.2(5) . .
O8 Fe11 O24 C21 -30.3(5) . .
O7 Fe11 O24 C21 -123.5(5) . .
O69 Fe11 O24 C21 121.9(8) . .
O19 Fe11 O24 C21 143.9(5) . .
O28 Fe11 O24 C21 61.1(5) . .
Fe11 O24 C21 O23 25.3(8) . .
Fe11 O24 C21 C22 -154.2(4) . .
Fe9 O23 C21 O24 24.2(8) . .
Fe9 O23 C21 C22 -156.3(4) . .
O24 C21 C22 C27 -177.8(6) . .
O23 C21 C22 C27 2.7(8) . .
O24 C21 C22 C23 3.5(8) . .
O23 C21 C22 C23 -176.0(5) . .
C27 C22 C23 C24 -0.4(10) . .
C21 C22 C23 C24 178.3(6) . .
C22 C23 C24 O25 -179.4(6) . .
C22 C23 C24 C25 -1.1(10) . .
O25 C24 C25 O26 -1.2(10) . .
C23 C24 C25 O26 -179.6(6) . .
O25 C24 C25 C26 -179.5(6) . .
C23 C24 C25 C26 2.0(10) . .
O26 C25 C26 O27 0.1(10) . .
C24 C25 C26 O27 178.4(6) . .
O26 C25 C26 C27 -179.8(6) . .
C24 C25 C26 C27 -1.5(11) . .
C23 C22 C27 C26 1.0(10) . .
C21 C22 C27 C26 -177.8(6) . .
O27 C26 C27 C22 -179.9(6) . .
C25 C26 C27 C22 0.0(10) . .
C23 C24 O25 C28 -4.5(10) . .
C25 C24 O25 C28 177.1(7) . .
C26 C25 O26 C29 -77.9(10) . .
C24 C25 O26 C29 103.8(9) . .
C25 C26 O27 C30 167.1(8) . .
C27 C26 O27 C30 -13.0(11) . .
O8 Fe11 O28 C31 -9.8(6) . .
O69 Fe11 O28 C31 85.5(6) . .
O24 Fe11 O28 C31 -106.5(6) . .
O19 Fe11 O28 C31 171.4(6) . .
Fe11 O28 C31 N1 -175.2(6) . .
O28 C31 N1 C32 -1.2(13) . .
O28 C31 N1 C33 -175.8(10) . .
O8 Fe9 O29 C34 37.1(4) . .
O5 Fe9 O29 C34 -37.4(9) . .
O23 Fe9 O29 C34 132.4(4) . .
O79 Fe9 O29 C34 -143.0(4) . .
O39 Fe9 O29 C34 -49.5(4) . .
O6 Fe10 O30 C34 49.2(9) . .
O8 Fe10 O30 C34 -40.1(4) . .
O70 Fe10 O30 C34 -136.1(4) . .
O59 Fe10 O30 C34 134.6(4) . .
O39 Fe10 O30 C34 43.4(4) . .
Fe10 O30 C34 O29 1.6(8) . .
Fe10 O30 C34 C35 179.4(4) . .
Fe9 O29 C34 O30 0.4(8) . .
Fe9 O29 C34 C35 -177.4(4) . .
O30 C34 C35 C36 -11.4(9) . .
O29 C34 C35 C36 166.6(7) . .
O30 C34 C35 C40 169.2(5) . .
O29 C34 C35 C40 -12.8(8) . .
C40 C35 C36 C37 5.9(13) . .
C34 C35 C36 C37 -173.5(8) . .
C35 C36 C37 C38 -7.6(15) . .
C35 C36 C37 O31 -158.0(11) . .
C35 C36 C37 O31X 154.6(9) . .
C36 C37 C38 O32 -175.1(9) . .
O31 C37 C38 O32 -21.5(14) . .
O31X C37 C38 O32 22.1(14) . .
C36 C37 C38 C39 5.0(14) . .
O31 C37 C38 C39 158.6(9) . .
O31X C37 C38 C39 -157.8(8) . .
O32 C38 C39 O33 1.4(10) . .
C37 C38 C39 O33 -178.7(8) . .
O32 C38 C39 C40 179.3(7) . .
C37 C38 C39 C40 -0.8(11) . .
C36 C35 C40 C39 -1.6(10) . .
C34 C35 C40 C39 177.8(5) . .
O33 C39 C40 C35 176.7(6) . .
C38 C39 C40 C35 -0.9(10) . .
C36 C37 O31 C41 -7(2) . .
C38 C37 O31 C41 -159.5(12) . .
O31X C37 O31 C41 92.8(16) . .
C36 C37 O31X C41X -13.5(19) . .
C38 C37 O31X C41X 149.1(14) . .
O31 C37 O31X C41X -119.7(19) . .
C39 C38 O32 C42 135.1(13) . .
C37 C38 O32 C42 -44.7(16) . .
C39 C38 O32 C42X -161.2(15) . .
C37 C38 O32 C42X 18.9(19) . .
C38 C39 O33 C43 -175.6(7) . .
C40 C39 O33 C43 6.6(10) . .
O2 Fe5 O34 C44 -4.8(5) . .
O5 Fe5 O34 C44 88.0(5) . .
O14 Fe5 O34 C44 -142.6(6) . .
O80 Fe5 O34 C44 -178.9(5) . .
O94 Fe5 O34 C44 -94.9(5) . .
O2 Fe2 O35 C44 7.3(6) . .
O3 Fe2 O35 C44 -84.8(6) . .
O44 Fe2 O35 C44 -171.0(6) . .
O49 Fe2 O35 C44 100.1(6) . .
Fe5 O34 C44 O35 -5.9(9) . .
Fe5 O34 C44 C45 172.2(4) . .
Fe2 O35 C44 O34 4.2(10) . .
Fe2 O35 C44 C45 -173.9(4) . .
O34 C44 C45 C50 8.6(9) . .
O35 C44 C45 C50 -173.1(6) . .
O34 C44 C45 C46 -172.5(6) . .
O35 C44 C45 C46 5.8(8) . .
C50 C45 C46 C47 -1.8(10) . .
C44 C45 C46 C47 179.4(6) . .
C45 C46 C47 O36 -179.6(8) . .
C45 C46 C47 C48 -1.1(12) . .
O36 C47 C48 O37 -1.8(13) . .
C46 C47 C48 O37 179.6(8) . .
O36 C47 C48 C49 -177.3(8) . .
C46 C47 C48 C49 4.0(14) . .
O37 C48 C49 O38 -0.7(13) . .
C47 C48 C49 O38 174.9(8) . .
O37 C48 C49 C50 -179.8(8) . .
C47 C48 C49 C50 -4.2(13) . .
C46 C45 C50 C49 1.6(10) . .
C44 C45 C50 C49 -179.6(6) . .
O38 C49 C50 C45 -177.5(8) . .
C48 C49 C50 C45 1.4(11) . .
C46 C47 O36 C51 -5.5(13) . .
C48 C47 O36 C51 175.9(9) . .
C47 C48 O37 C52 83.1(15) . .
C49 C48 O37 C52 -101.3(14) . .
C47 C48 O37 C52X -67.4(14) . .
C49 C48 O37 C52X 108.2(13) . .
C48 C49 O38 C53 -174.1(8) . .
C50 C49 O38 C53 4.9(13) . .
O8 Fe9 O39 C54 136.5(5) . .
O5 Fe9 O39 C54 45.6(5) . .
O79 Fe9 O39 C54 -53.8(5) . .
O29 Fe9 O39 C54 -137.2(5) . .
O8 Fe9 O39 Fe10 -0.16(15) . .
O5 Fe9 O39 Fe10 -90.98(15) . .
O79 Fe9 O39 Fe10 169.55(15) . .
O29 Fe9 O39 Fe10 86.13(15) . .
O6 Fe10 O39 C54 -50.6(4) . .
O8 Fe10 O39 C54 -145.6(4) . .
O59 Fe10 O39 C54 43.1(4) . .
O30 Fe10 O39 C54 127.9(4) . .
O6 Fe10 O39 Fe9 95.09(16) . .
O8 Fe10 O39 Fe9 0.16(15) . .
O59 Fe10 O39 Fe9 -171.15(15) . .
O30 Fe10 O39 Fe9 -86.39(15) . .
O3 Fe6 O40 C54 118.3(5) . .
O6 Fe6 O40 C54 35.8(5) . .
O65 Fe6 O40 C54 -73.5(11) . .
O60 Fe6 O40 C54 -60.6(5) . .
O45 Fe6 O40 C54 -150.5(5) . .
Fe6 O40 C54 O39 -44.6(8) . .
Fe6 O40 C54 C55 133.2(4) . .
Fe9 O39 C54 O40 -74.6(7) . .
Fe10 O39 C54 O40 51.6(7) . .
Fe9 O39 C54 C55 107.8(6) . .
Fe10 O39 C54 C55 -126.1(4) . .
O40 C54 C55 C56 -18.4(8) . .
O39 C54 C55 C56 159.5(6) . .
O40 C54 C55 C60 165.6(5) . .
O39 C54 C55 C60 -16.6(8) . .
C60 C55 C56 C57 0.3(10) . .
C54 C55 C56 C57 -175.6(6) . .
C55 C56 C57 C58 -0.1(11) . .
C55 C56 C57 O41 177.4(7) . .
O41 C57 C58 O42 3.4(11) . .
C56 C57 C58 O42 -179.0(6) . .
O41 C57 C58 C59 -178.1(7) . .
C56 C57 C58 C59 -0.5(11) . .
C57 C58 C59 O43 -179.2(7) . .
O42 C58 C59 O43 -0.8(9) . .
C57 C58 C59 C60 0.9(10) . .
O42 C58 C59 C60 179.4(6) . .
C56 C55 C60 C59 0.1(9) . .
C54 C55 C60 C59 175.9(5) . .
O43 C59 C60 C55 179.5(6) . .
C58 C59 C60 C55 -0.7(9) . .
C58 C57 O41 C61 -171.0(11) . .
C56 C57 O41 C61 11.5(15) . .
C58 C57 O41 C61X 147.3(12) . .
C56 C57 O41 C61X -30.2(15) . .
C57 C58 O42 C62 -90.5(8) . .
C59 C58 O42 C62 91.0(7) . .
C58 C59 O43 C63 -167.3(8) . .
C60 C59 O43 C63 12.6(11) . .
O3 Fe2 O44 C64 -53.7(5) . .
O35 Fe2 O44 C64 50.8(5) . .
O49 Fe2 O44 C64 134.8(5) . .
O1 Fe2 O44 C64 -136.8(5) . .
O3 Fe6 O45 C64 3.6(5) . .
O65 Fe6 O45 C64 98.1(5) . .
O40 Fe6 O45 C64 -92.0(5) . .
O60 Fe6 O45 C64 -177.9(5) . .
Fe2 O44 C64 O45 37.1(8) . .
Fe2 O44 C64 C65 -145.2(4) . .
Fe6 O45 C64 O44 -4.3(9) . .
Fe6 O45 C64 C65 177.9(4) . .
O44 C64 C65 C66 8.8(9) . .
O45 C64 C65 C66 -173.3(6) . .
O44 C64 C65 C70 -172.9(6) . .
O45 C64 C65 C70 5.1(9) . .
C70 C65 C66 C67 2.0(12) . .
C64 C65 C66 C67 -179.7(7) . .
C65 C66 C67 C68 -1.0(13) . .
C65 C66 C67 O46 -177.6(8) . .
C66 C67 C68 O47 -175.1(8) . .
O46 C67 C68 O47 1.8(13) . .
C66 C67 C68 C69 -0.5(14) . .
O46 C67 C68 C69 176.4(8) . .
O47 C68 C69 O48 -4.1(11) . .
C67 C68 C69 O48 -179.0(8) . .
O47 C68 C69 C70 175.9(7) . .
C67 C68 C69 C70 1.0(12) . .
O48 C69 C70 C65 180.0(7) . .
C68 C69 C70 C65 -0.1(11) . .
C66 C65 C70 C69 -1.4(10) . .
C64 C65 C70 C69 -179.7(6) . .
C66 C67 O46 C71 2.1(16) . .
C68 C67 O46 C71 -174.7(11) . .
C67 C68 O47 C72 -68.9(13) . .
C69 C68 O47 C72 116.3(11) . .
C70 C69 O48 C73 2.5(11) . .
C68 C69 O48 C73 -177.4(7) . .
O2 Fe2 O49 C74 -127.6(6) . .
O35 Fe2 O49 C74 136.1(6) . .
O44 Fe2 O49 C74 52.7(6) . .
O1 Fe2 O49 C74 -44.2(6) . .
O1 Fe1 O50 C74 -17.0(6) . .
O75 Fe1 O50 C74 154.6(7) . .
O55 Fe1 O50 C74 -111.2(6) . .
O90 Fe1 O50 C74 78.6(6) . .
O95 Fe1 O50 C74 163.4(6) . .
Fe2 O49 C74 O50 23.0(11) . .
Fe2 O49 C74 C75 -157.4(4) . .
Fe1 O50 C74 O49 18.1(10) . .
Fe1 O50 C74 C75 -161.5(4) . .
O49 C74 C75 C80 27.1(9) . .
O50 C74 C75 C80 -153.3(6) . .
O49 C74 C75 C76 -151.0(7) . .
O50 C74 C75 C76 28.6(10) . .
C80 C75 C76 C77 -0.9(11) . .
C74 C75 C76 C77 177.1(7) . .
C75 C76 C77 O51 -175.3(8) . .
C75 C76 C77 C78 5.0(12) . .
O51 C77 C78 O52 -1.7(12) . .
C76 C77 C78 O52 178.1(7) . .
O51 C77 C78 C79 174.3(7) . .
C76 C77 C78 C79 -5.9(12) . .
O52 C78 C79 O53 -2.1(10) . .
C77 C78 C79 O53 -178.2(7) . .
O52 C78 C79 C80 178.8(7) . .
C77 C78 C79 C80 2.7(11) . .
C76 C75 C80 C79 -2.2(11) . .
C74 C75 C80 C79 179.7(6) . .
O53 C79 C80 C75 -177.7(7) . .
C78 C79 C80 C75 1.3(11) . .
C76 C77 O51 C81 20.7(13) . .
C78 C77 O51 C81 -159.5(9) . .
C77 C78 O52 C82 -74.2(10) . .
C79 C78 O52 C82 109.7(8) . .
C78 C79 O53 C83 -179.8(9) . .
C80 C79 O53 C83 -0.8(13) . .
O64 Fe4 O54 C84 174.9(5) . .
O74 Fe4 O54 C84 84.6(5) . .
O1 Fe4 O54 C84 -10.3(5) . .
O3 Fe4 O54 C84 -92.6(5) . .
O1 Fe1 O55 C84 20.0(5) . .
O75 Fe1 O55 C84 -76.7(5) . .
O90 Fe1 O55 C84 169.5(7) . .
O50 Fe1 O55 C84 117.2(5) . .
O95 Fe1 O55 C84 -160.0(5) . .
Fe1 O55 C84 O54 15.9(8) . .
Fe1 O55 C84 C85 -165.7(4) . .
Fe4 O54 C84 O55 -21.8(9) . .
Fe4 O54 C84 C85 159.8(4) . .
O55 C84 C85 C90 -0.5(9) . .
O54 C84 C85 C90 178.1(6) . .
O55 C84 C85 C86 173.5(5) . .
O54 C84 C85 C86 -7.9(8) . .
C90 C85 C86 C87 -1.8(10) . .
C84 C85 C86 C87 -175.6(6) . .
C85 C86 C87 O56 178.4(6) . .
C85 C86 C87 C88 0.8(10) . .
O56 C87 C88 C89 -177.6(9) . .
C86 C87 C88 C89 0.2(14) . .
O56 C87 C88 O108 17.8(12) . .
C86 C87 C88 O108 -164.3(8) . .
O56 C87 C88 O57 -13.5(12) . .
C86 C87 C88 O57 164.3(8) . .
C87 C88 C89 C90 -0.2(17) . .
O108 C88 C89 C90 162.3(11) . .
O57 C88 C89 C90 -164.5(10) . .
C87 C88 C89 O58 165.9(9) . .
O108 C88 C89 O58 -31.7(17) . .
O57 C88 C89 O58 1.6(15) . .
C87 C88 C89 O58X -145.7(12) . .
O108 C88 C89 O58X 16.8(18) . .
O57 C88 C89 O58X 50.0(16) . .
C86 C85 C90 C89 1.9(13) . .
C84 C85 C90 C89 175.6(8) . .
C88 C89 C90 C85 -0.8(16) . .
O58 C89 C90 C85 -165.9(10) . .
O58X C89 C90 C85 140.6(13) . .
C86 C87 O56 C91 4.3(10) . .
C88 C87 O56 C91 -177.9(8) . .
C90 C89 O58 C93 -0.6(18) . .
C88 C89 O58 C93 -166.4(12) . .
O58X C89 O58 C93 102.0(17) . .
C90 C89 O58X C93X 9(3) . .
C88 C89 O58X C93X 155(2) . .
O58 C89 O58X C93X -98(2) . .
C12A C93X O58X C89 -87(4) 2_757 .
C87 C88 O57 C92 122.9(11) . .
C89 C88 O57 C92 -72.8(14) . .
O108 C88 O57 C92 39.6(13) . .
C87 C88 O108 C92X 135.1(14) . .
C89 C88 O108 C92X -28(2) . .
O57 C88 O108 C92X -114.1(19) . .
O6 Fe10 O59 C94 7.7(6) . .
O8 Fe10 O59 C94 -129.1(8) . .
O70 Fe10 O59 C94 107.2(6) . .
O30 Fe10 O59 C94 -157.5(6) . .
O39 Fe10 O59 C94 -78.5(6) . .
O6 Fe6 O60 C94 -6.0(5) . .
O65 Fe6 O60 C94 -99.1(5) . .
O40 Fe6 O60 C94 83.2(5) . .
O45 Fe6 O60 C94 169.4(5) . .
Fe10 O59 C94 O60 16.0(9) . .
Fe10 O59 C94 C95 -164.2(4) . .
Fe6 O60 C94 O59 -16.2(9) . .
Fe6 O60 C94 C95 164.0(4) . .
O59 C94 C95 C96 9.4(8) . .
O60 C94 C95 C96 -170.8(5) . .
O59 C94 C95 C100 -171.2(6) . .
O60 C94 C95 C100 8.5(8) . .
C100 C95 C96 C97 0.7(10) . .
C94 C95 C96 C97 -180.0(6) . .
C95 C96 C97 O61 178.8(7) . .
C95 C96 C97 C98 -1.1(11) . .
O61 C97 C98 C99 -178.4(8) . .
C96 C97 C98 C99 1.5(13) . .
O61 C97 C98 O62X 11.7(11) . .
C96 C97 C98 O62X -168.4(8) . .
O61 C97 C98 O62 -13.2(13) . .
C96 C97 C98 O62 166.7(8) . .
C97 C98 C99 C100 -1.5(14) . .
O62X C98 C99 C100 165.7(11) . .
O62 C98 C99 C100 -168.4(8) . .
C97 C98 C99 O63X -168.6(19) . .
O62X C98 C99 O63X -1(2) . .
O62 C98 C99 O63X 25(2) . .
C97 C98 C99 O63 172.6(10) . .
O62X C98 C99 O63 -20.3(17) . .
O62 C98 C99 O63 5.7(14) . .
O63X C99 C100 C95 165(2) . .
O63 C99 C100 C95 -172.9(10) . .
C98 C99 C100 C95 1.0(12) . .
C96 C95 C100 C99 -0.6(10) . .
C94 C95 C100 C99 180.0(7) . .
C98 C97 O61 C101 164.0(8) . .
C96 C97 O61 C101 -15.9(12) . .
C97 C98 O62 C102 99.0(12) . .
C99 C98 O62 C102 -95.0(12) . .
O62X C98 O62 C102 41.2(14) . .
C97 C98 O62X C10X 90.9(17) . .
C99 C98 O62X C10X -77(2) . .
O62 C98 O62X C10X -135(2) . .
C100 C99 O63X C10Y 17(4) . .
O63 C99 O63X C10Y -50(5) . .
C98 C99 O63X C10Y -178(2) . .
C100 C99 O63 C103 1(2) . .
O63X C99 O63 C103 127(8) . .
C98 C99 O63 C103 -173.2(15) . .
O54 Fe4 O64 C104 48.6(5) . .
O4 Fe4 O64 C104 -128.0(5) . .
O74 Fe4 O64 C104 140.9(5) . .
O3 Fe4 O64 C104 -48.3(5) . .
O3 Fe6 O65 C104 -54.9(5) . .
O6 Fe6 O65 C104 27.9(5) . .
O40 Fe6 O65 C104 136.9(9) . .
O60 Fe6 O65 C104 123.9(5) . .
O45 Fe6 O65 C104 -146.6(4) . .
Fe6 O65 C104 O64 53.2(7) . .
Fe6 O65 C104 C105 -128.7(5) . .
Fe4 O64 C104 O65 12.2(8) . .
Fe4 O64 C104 C105 -165.9(4) . .
O65 C104 C105 C106 -179.8(5) . .
O64 C104 C105 C106 -1.6(8) . .
O65 C104 C105 C110 -0.9(8) . .
O64 C104 C105 C110 177.3(5) . .
C110 C105 C106 C107 0.5(9) . .
C104 C105 C106 C107 179.3(6) . .
C105 C106 C107 O66 -178.8(6) . .
C105 C106 C107 C108 -1.5(9) . .
O66 C107 C108 O67 -3.1(9) . .
C106 C107 C108 O67 179.4(6) . .
O66 C107 C108 C109 179.7(6) . .
C106 C107 C108 C109 2.2(10) . .
O67 C108 C109 O68 2.6(9) . .
C107 C108 C109 O68 179.9(6) . .
O67 C108 C109 C110 -179.1(6) . .
C107 C108 C109 C110 -1.8(10) . .
O68 C109 C110 C105 178.9(6) . .
C108 C109 C110 C105 0.8(10) . .
C106 C105 C110 C109 -0.1(10) . .
C104 C105 C110 C109 -179.0(6) . .
C108 C107 O66 C111 -179.7(8) . .
C106 C107 O66 C111 -2.3(11) . .
C107 C108 O67 C112 91.7(9) . .
C109 C108 O67 C112 -91.0(9) . .
C110 C109 O68 C113 -7.9(12) . .
C108 C109 O68 C113 170.4(9) . .
O8 Fe11 O69 C114 -15.0(6) . .
O7 Fe11 O69 C114 78.4(6) . .
O24 Fe11 O69 C114 -167.2(6) . .
O19 Fe11 O69 C114 170.9(6) . .
O28 Fe11 O69 C114 -106.8(6) . .
O6 Fe10 O70 C114 -70.0(6) . .
O8 Fe10 O70 C114 25.6(6) . .
O59 Fe10 O70 C114 -163.7(6) . .
O30 Fe10 O70 C114 111.4(6) . .
Fe10 O70 C114 O69 -16.9(10) . .
Fe10 O70 C114 C115 164.2(4) . .
Fe11 O69 C114 O70 10.0(10) . .
Fe11 O69 C114 C115 -171.2(4) . .
O70 C114 C115 C120 10.2(9) . .
O69 C114 C115 C120 -168.8(6) . .
O70 C114 C115 C116 -173.3(6) . .
O69 C114 C115 C116 7.7(9) . .
C120 C115 C116 C117 -0.3(12) . .
C114 C115 C116 C117 -176.6(7) . .
C115 C116 C117 O71X 165(2) . .
C115 C116 C117 C118 0.3(13) . .
C115 C116 C117 O71 -172.2(10) . .
O71X C117 C118 O72 9(2) . .
C116 C117 C118 O72 176.6(8) . .
O71 C117 C118 O72 -11.1(15) . .
O71X C117 C118 C119 -167.7(18) . .
C116 C117 C118 C119 -0.1(14) . .
O71 C117 C118 C119 172.2(11) . .
O72 C118 C119 O73 0.4(12) . .
C117 C118 C119 O73 176.9(8) . .
O72 C118 C119 C120 -176.7(7) . .
C117 C118 C119 C120 -0.1(12) . .
C116 C115 C120 C119 0.0(11) . .
C114 C115 C120 C119 176.4(6) . .
O73 C119 C120 C115 -176.6(7) . .
C118 C119 C120 C115 0.2(11) . .
O71X C117 O71 C121 120(6) . .
C118 C117 O71 C121 -179.9(13) . .
C116 C117 O71 C121 -7(2) . .
C118 C117 O71X C12Z 173(2) . .
C116 C117 O71X C12Z 7(4) . .
O71 C117 O71X C12Z -59(5) . .
C117 C118 O72 C122 140.7(18) . .
C119 C118 O72 C122 -43(2) . .
C117 C118 O72 C12A 66.6(12) . .
C119 C118 O72 C12A -116.7(11) . .
C118 C119 O73 C123 176.3(8) . .
C120 C119 O73 C123 -6.8(12) . .
C118 O72 C12A C93X -105(3) . 2_757
C122 O72 C12A C93X 141(3) . 2_757
O54 Fe4 O74 C124 -73.8(5) . .
O64 Fe4 O74 C124 -163.2(5) . .
O4 Fe4 O74 C124 101.6(5) . .
O1 Fe4 O74 C124 17.8(5) . .
O1 Fe1 O75 C124 -13.4(6) . .
O55 Fe1 O75 C124 81.5(5) . .
O90 Fe1 O75 C124 -109.8(5) . .
O50 Fe1 O75 C124 175.0(7) . .
O95 Fe1 O75 C124 166.2(6) . .
Fe4 O74 C124 O75 10.2(9) . .
Fe4 O74 C124 C125 -168.4(4) . .
Fe1 O75 C124 O74 -14.0(9) . .
Fe1 O75 C124 C125 164.6(4) . .
O74 C124 C125 C12Q 4.5(12) . .
O75 C124 C125 C12Q -174.2(10) . .
O74 C124 C125 C13W -166.6(8) . .
O75 C124 C125 C13W 14.7(10) . .
O74 C124 C125 C130 167.3(5) . .
O75 C124 C125 C130 -11.4(8) . .
O74 C124 C125 C126 -4.9(8) . .
O75 C124 C125 C126 176.4(5) . .
C12Q C125 C126 C127 81(26) . .
C13W C125 C126 C127 -26.0(9) . .
C130 C125 C126 C127 0.3(3) . .
C124 C125 C126 C127 172.4(6) . .
C125 C126 C127 O76 172(2) . .
C125 C126 C127 C128 0.0(3) . .
C131 O76 C127 C126 13(5) . .
C131 O76 C127 C128 -175(4) . .
C132 O77 C128 C129 97.8(12) . .
C132 O77 C128 C127 -81.7(12) . .
C126 C127 C128 O77 179.8(8) . .
O76 C127 C128 O77 6(2) . .
C126 C127 C128 C129 0.3(6) . .
O76 C127 C128 C129 -173.1(19) . .
O77 C128 C129 C130 179.7(9) . .
C127 C128 C129 C130 -0.7(8) . .
O77 C128 C129 O78 -0.4(11) . .
C127 C128 C129 O78 179.2(9) . .
O78 C129 C130 C125 -178.9(10) . .
C128 C129 C130 C125 1.0(8) . .
C12Q C125 C130 C129 -10.1(17) . .
C13W C125 C130 C129 91(5) . .
C126 C125 C130 C129 -0.8(6) . .
C124 C125 C130 C129 -172.9(6) . .
C13W C125 C12Q C12E -0.1(3) . .
C130 C125 C12Q C12E 26.3(10) . .
C126 C125 C12Q C12E -77(26) . .
C124 C125 C12Q C12E -171.0(8) . .
C13G O76X C12E C12X 144(8) . .
C13G O76X C12E C12Q -43(9) . .
C125 C12Q C12E C12X 0.1(4) . .
C125 C12Q C12E O76X -173(4) . .
O76X C12E C12X O77X -13(4) . .
C12Q C12E C12X O77X 174.1(16) . .
O76X C12E C12X C12Y 172(5) . .
C12Q C12E C12X C12Y -0.2(7) . .
C13H O77X C12X C12E 92(2) . .
C13H O77X C12X C12Y -94(2) . .
C12E C12X C12Y O78X -167.0(16) . .
O77X C12X C12Y O78X 19(2) . .
C12E C12X C12Y C13W 0.3(8) . .
O77X C12X C12Y C13W -174.1(16) . .
O78X C12Y C13W C125 165.4(18) . .
C12X C12Y C13W C125 -0.3(8) . .
C12Q C125 C13W C12Y 0.2(6) . .
C130 C125 C13W C12Y -92(5) . .
C126 C125 C13W C12Y 9.4(13) . .
C124 C125 C13W C12Y 171.1(8) . .
C130 C129 O78 C133 -7.8(18) . .
C128 C129 O78 C133 172.2(14) . .
C13W C12Y O78X C13Q 8(3) . .
C12X C12Y O78X C13Q 175(3) . .
O8 Fe9 O79 C134 -148.5(8) . .
O5 Fe9 O79 C134 44.4(5) . .
O23 Fe9 O79 C134 -55.5(5) . .
O29 Fe9 O79 C134 -149.2(5) . .
O39 Fe9 O79 C134 133.2(4) . .
O5 Fe5 O80 C134 54.5(5) . .
O14 Fe5 O80 C134 152.0(5) . .
O34 Fe5 O80 C134 -39.7(5) . .
O94 Fe5 O80 C134 -125.8(5) . .
Fe9 O79 C134 O80 -15.9(8) . .
Fe9 O79 C134 C135 163.0(4) . .
Fe5 O80 C134 O79 -44.3(8) . .
Fe5 O80 C134 C135 136.7(4) . .
O79 C134 C135 C13Z -1.6(10) . .
O80 C134 C135 C13Z 177.4(7) . .
O79 C134 C135 C14Y 174.2(7) . .
O80 C134 C135 C14Y -6.8(9) . .
O79 C134 C135 C136 -22.2(8) . .
O80 C134 C135 C136 156.8(5) . .
O79 C134 C135 C140 154.3(5) . .
O80 C134 C135 C140 -26.8(7) . .
C13Z C135 C136 C137 87(4) . .
C14Y C135 C136 C137 -20.5(9) . .
C140 C135 C136 C137 0.01(6) . .
C134 C135 C136 C137 176.3(6) . .
O82 C138 C137 O81 -1.4(9) . .
C13X C138 C137 O81 99(5) . .
C13Y C138 C137 O81 -162.4(9) . .
C139 C138 C137 O81 178.4(9) . .
O82 C138 C137 C136 -179.8(6) . .
C13X C138 C137 C136 -80(5) . .
C13Y C138 C137 C136 19.2(8) . .
C139 C138 C137 C136 -0.04(9) . .
C135 C136 C137 O81 -178.2(10) . .
C135 C136 C137 C138 0.01(8) . .
O82 C138 C139 C140 179.8(6) . .
C13X C138 C139 C140 19.6(8) . .
C13Y C138 C139 C140 -76(2) . .
C137 C138 C139 C140 0.04(6) . .
O82 C138 C139 O83 10.9(10) . .
C13X C138 C139 O83 -149.3(10) . .
C13Y C138 C139 O83 115(2) . .
C137 C138 C139 O83 -168.9(10) . .
C138 C139 C140 C135 -0.02(3) . .
O83 C139 C140 C135 168.6(10) . .
C13Z C135 C140 C139 -20.1(8) . .
C14Y C135 C140 C139 91(4) . .
C136 C135 C140 C139 -0.01(3) . .
C134 C135 C140 C139 -176.5(5) . .
C138 C137 O81 C141 -179.2(11) . .
C136 C137 O81 C141 -0.8(15) . .
C140 C139 O83 C143 11.6(16) . .
C138 C139 O83 C143 -179.8(10) . .
C14Y C135 C13Z C13X -0.01(6) . .
C136 C135 C13Z C13X -83(4) . .
C140 C135 C13Z C13X 19.9(8) . .
C134 C135 C13Z C13X 175.5(5) . .
O82 C138 C13X O81X 9.4(15) . .
C13Y C138 C13X O81X -170.6(15) . .
C137 C138 C13X O81X -81(4) . .
C139 C138 C13X O81X 169.5(11) . .
O82 C138 C13X C13Z -180.0(6) . .
C13Y C138 C13X C13Z 0.04(8) . .
C137 C138 C13X C13Z 90(4) . .
C139 C138 C13X C13Z -19.9(8) . .
C135 C13Z C13X O81X 170.1(16) . .
C135 C13Z C13X C138 -0.01(8) . .
O82 C138 C13Y C14Y 180.0(7) . .
C13X C138 C13Y C14Y -0.04(6) . .
C137 C138 C13Y C14Y -19.7(8) . .
C139 C138 C13Y C14Y 93(2) . .
O82 C138 C13Y O83Y -11.2(15) . .
C13X C138 C13Y O83Y 168.8(15) . .
C137 C138 C13Y O83Y 149.1(11) . .
C139 C138 C13Y O83Y -98(2) . .
C13Z C135 C14Y C13Y 0.01(3) . .
C136 C135 C14Y C13Y 20.1(8) . .
C140 C135 C14Y C13Y -79(4) . .
C134 C135 C14Y C13Y -175.7(5) . .
C138 C13Y C14Y C135 0.02(3) . .
O83Y C13Y C14Y C135 -168.0(16) . .
C138 C13X O81X C14X 176.1(18) . .
C13Z C13X O81X C14X 5(2) . .
C14Y C13Y O83Y C14Z 53(3) . .
C138 C13Y O83Y C14Z -116(2) . .
C13Y O83Y C14Z O7W 88(3) . .
C13X C138 O82 C142 76.7(10) . .
C13Y C138 O82 C142 -103.3(10) . .
C137 C138 O82 C142 96.9(8) . .
C139 C138 O82 C142 -82.9(9) . .
O4 Fe3 O84 C144 49.0(5) . .
O13 Fe3 O84 C144 -42.2(5) . .
O89 Fe3 O84 C144 -135.7(5) . .
O1 Fe3 O84 C144 131.9(5) . .
O7 Fe8 O85 C144 47.6(9) . .
O18 Fe8 O85 C144 126.0(6) . .
O4 Fe8 O85 C144 -14.9(6) . .
Cl1 Fe8 O85 C144 -133.1(6) . .
Fe8 O85 C144 O84 7.8(11) . .
Fe8 O85 C144 C145 -175.5(4) . .
Fe3 O84 C144 O85 -29.4(9) . .
Fe3 O84 C144 C145 153.9(4) . .
O85 C144 C145 C146 -4.2(9) . .
O84 C144 C145 C146 172.8(6) . .
O85 C144 C145 C150 171.9(7) . .
O84 C144 C145 C150 -11.1(10) . .
C150 C145 C146 C147 1.1(12) . .
C144 C145 C146 C147 177.0(6) . .
C145 C146 C147 O86 -178.7(7) . .
C145 C146 C147 C148 -1.5(11) . .
O86 C147 C148 O87 -0.5(13) . .
C146 C147 C148 O87 -178.0(8) . .
O86 C147 C148 C149 178.9(9) . .
C146 C147 C148 C149 1.4(14) . .
O87 C148 C149 C150 178.5(10) . .
C147 C148 C149 C150 -0.8(16) . .
O87 C148 C149 O88X -26.5(17) . .
C147 C148 C149 O88X 154.2(13) . .
O87 C148 C149 O88 8.2(15) . .
C147 C148 C149 O88 -171.2(9) . .
C146 C145 C150 C149 -0.5(14) . .
C144 C145 C150 C149 -176.4(8) . .
C148 C149 C150 C145 0.4(16) . .
O88X C149 C150 C145 -152.4(14) . .
O88 C149 C150 C145 170.2(10) . .
C148 C147 O86 C151 170.7(8) . .
C146 C147 O86 C151 -11.9(12) . .
C149 C148 O87 C152 114.4(11) . .
C147 C148 O87 C152 -66.2(12) . .
C148 C149 O88 C153 179.9(13) . .
C150 C149 O88 C153 9.7(18) . .
O88X C149 O88 C153 -89(2) . .
C148 C149 O88X C15X -172(2) . .
C150 C149 O88X C15X -18(3) . .
O88 C149 O88X C15X 84(3) . .
O2 Fe3 O89 C154 134.2(5) . .
O13 Fe3 O89 C154 -130.4(5) . .
O84 Fe3 O89 C154 -45.0(5) . .
O1 Fe3 O89 C154 50.1(5) . .
O1 Fe1 O90 C154 24.0(6) . .
O75 Fe1 O90 C154 120.7(6) . .
O55 Fe1 O90 C154 -125.4(8) . .
O50 Fe1 O90 C154 -72.9(6) . .
O95 Fe1 O90 C154 -155.9(6) . .
Fe1 O90 C154 O89 -24.2(10) . .
Fe1 O90 C154 C155 154.4(5) . .
Fe3 O89 C154 O90 -23.7(9) . .
Fe3 O89 C154 C155 157.7(4) . .
O90 C154 C155 C160 167.8(6) . .
O89 C154 C155 C160 -13.5(9) . .
O90 C154 C155 C156 -11.6(9) . .
O89 C154 C155 C156 167.1(6) . .
C160 C155 C156 C157 0.8(10) . .
C154 C155 C156 C157 -179.8(6) . .
C155 C156 C157 O91 -177.3(7) . .
C155 C156 C157 C158 4.3(11) . .
O91 C157 C158 O92 0.7(13) . .
C156 C157 C158 O92 179.2(8) . .
O91 C157 C158 C159 175.3(8) . .
C156 C157 C158 C159 -6.2(13) . .
O92 C158 C159 O93X 5(4) . .
C157 C158 C159 O93X -170(4) . .
O92 C158 C159 C160 177.8(8) . .
C157 C158 C159 C160 2.9(13) . .
O92 C158 C159 O93 -6(3) . .
C157 C158 C159 O93 179(3) . .
C156 C155 C160 C159 -4.0(11) . .
C154 C155 C160 C159 176.6(7) . .
O93X C159 C160 C155 174(5) . .
C158 C159 C160 C155 2.1(12) . .
O93 C159 C160 C155 -174(3) . .
C158 C157 O91 C161 -171.8(8) . .
C156 C157 O91 C161 9.7(11) . .
C157 C158 O92 C162 -65.5(13) . .
C159 C158 O92 C162 119.8(10) . .
O93X C159 O93 C163 133(29) . .
C160 C159 O93 C163 0(6) . .
C158 C159 O93 C163 -177(3) . .
C160 C159 O93X C16Y -16(8) . .
C158 C159 O93X C16Y 157(4) . .
O93 C159 O93X C16Y -69(23) . .
O2 Fe5 O94 C164 -13.0(6) . .
O14 Fe5 O94 C164 -108.6(6) . .
O80 Fe5 O94 C164 169.1(6) . .
O34 Fe5 O94 C164 86.1(6) . .
Fe5 O94 C164 N2 173.2(5) . .
O94 C164 N2 C165 177.7(7) . .
O94 C164 N2 C16X -26.9(18) . .
O94 C164 N2 C166 15.0(15) . .
O75 Fe1 O95 C167 -143.2(5) . .
O55 Fe1 O95 C167 -49.0(5) . .
O90 Fe1 O95 C167 124.8(5) . .
O50 Fe1 O95 C167 38.9(5) . .
Fe1 O95 C167 N3 -176.5(7) . .
O95 C167 N3 O2W 140(2) . .
O95 C167 N3 C168 179.6(3) . .
O95 C167 N3 C169 1.1(8) . .
O95 C167 N3 O3W 78.8(14) . .
C167 N3 C168 O2W -131(3) . .
C169 N3 C168 O2W 47(3) . .
O3W N3 C168 O2W -14(3) . .
O2W N3 C169 O3W -44.6(16) . .
C167 N3 C169 O3W 107.9(12) . .
C168 N3 C169 O3W -70.4(13) . .
C170 C171 O96 O11W -171(4) . .
O9W C171 O96 O11W -124(5) . .
C170 C171 O96 O9W -47(3) . .
O11W C171 O96 O9W 124(5) . .
C170 C171 O96 C172 -172.6(17) . .
O11W C171 O96 C172 -1(4) . .
O9W C171 O96 C172 -125(3) . .
O9W O96 C172 C173 81(3) . .
C171 O96 C172 C173 -177.3(19) . .
O97 C174 N4 O8W -61(7) . .
O13W C174 N4 O8W 97(8) . .
O97 C174 N4 O13W -158(5) . .
O8W C174 N4 O13W -97(8) . .
O97 C174 N4 C175 176(2) . .
O13W C174 N4 C175 -25(4) . .
O8W C174 N4 C175 -122(7) . .
O97 C174 N4 C176 -10(5) . .
O13W C174 N4 C176 149(7) . .
O8W C174 N4 C176 52(6) . .
O8W N4 C175 O13W -109(7) . .
C174 N4 C175 O13W 30(5) . .
C176 N4 C175 O13W -146(7) . .
O13W N4 C175 O8W 109(7) . .
C174 N4 C175 O8W 138(5) . .
C176 N4 C175 O8W -37(4) . .
O13W N4 C176 O8W 14(10) . .
C174 N4 C176 O8W -103(7) . .
C175 N4 C176 O8W 71(6) . .
C179 O98 C177 N5 0.5(17) 2_757 .
O98 C177 N5 C178 -6(3) . .
C178 C177 N5 C178 180.000(3) 2_757 .
C179 C177 N5 C178 -5.1(16) 2_757 .
O98 C177 N5 C178 174(3) . 2_757
C179 C177 N5 C178 174.9(16) 2_757 2_757
O98 C177 N5 C179 179.5(16) . .
C178 C177 N5 C179 5.1(16) 2_757 .
C179 C177 N5 C179 180.000(5) 2_757 .
O98 C177 N5 C179 -0.5(16) . 2_757
C178 C177 N5 C179 -174.9(16) 2_757 2_757
C177 N5 C178 C177 180.000(3) . 2_757
C179 N5 C178 C177 -5.1(16) . 2_757
C179 N5 C178 C177 174.9(16) 2_757 2_757
C177 N5 C178 C179 -174.9(16) 2_757 2_757
C177 N5 C178 C179 5.1(16) . 2_757
C179 N5 C178 C179 180.000(3) . 2_757
C177 N5 C179 O98 -0.4(13) 2_757 2_757
C177 N5 C179 O98 179.6(13) . 2_757
C178 N5 C179 O98 4.3(17) . 2_757
C178 N5 C179 O98 -175.7(17) 2_757 2_757
C177 N5 C179 C177 180.000(3) . 2_757
C178 N5 C179 C177 4.7(15) . 2_757
C178 N5 C179 C177 -175.3(15) 2_757 2_757
C177 N5 C179 C178 175.3(15) 2_757 2_757
C177 N5 C179 C178 -4.7(15) . 2_757
C178 N5 C179 C178 180.000(3) . 2_757
O16W O99 C180 O17W -85(10) . .
O16W O99 C180 N6 1(3) . .
O99 C180 N6 C181 173.0(15) . .
O17W C180 N6 C181 -179.1(13) . .
O99 C180 N6 C182 -2.4(19) . .
O17W C180 N6 C182 5.6(17) . .
C182 N6 C181 O16W 176(5) . .
C180 N6 C181 O16W 1(3) . .
C181 N6 C182 O16W -176(5) . .
C180 N6 C182 O16W -1(4) . .
C183 C184 O100 C185 169(2) . .
C184 O100 C185 C186 172(2) . .
C187 C188 O101 C189 177(4) . .
C188 O101 C189 C190 168(4) . .
N3 C168 O2W O3W 36(6) . .
C167 N3 O2W C168 74(3) . .
C169 N3 O2W C168 -143(2) . .
O3W N3 O2W C168 162(3) . .
C167 N3 O2W O3W -88(2) . .
C168 N3 O2W O3W -162(3) . .
C169 N3 O2W O3W 55.5(18) . .
C168 O2W O3W O4W 22(8) . .
N3 O2W O3W O4W 58(3) . .
C168 O2W O3W N3 -35(6) . .
C168 O2W O3W C169 -76(6) . .
N3 O2W O3W C169 -40.5(14) . .
O2W N3 O3W O4W -135(2) . .
C167 N3 O3W O4W -5(2) . .
C168 N3 O3W O4W -124.8(17) . .
C169 N3 O3W O4W 106(2) . .
C167 N3 O3W O2W 131(2) . .
C168 N3 O3W O2W 10.6(19) . .
C169 N3 O3W O2W -119(2) . .
O2W N3 O3W C169 119(2) . .
C167 N3 O3W C169 -110.5(19) . .
C168 N3 O3W C169 129.5(18) . .
N3 C169 O3W O4W -80.2(19) . .
N3 C169 O3W O2W 42.5(17) . .
C174 N4 O8W O13W -76(6) . .
C175 N4 O8W O13W 54(5) . .
C176 N4 O8W O13W 172(6) . .
O13W N4 O8W C176 -172(6) . .
C174 N4 O8W C176 112(6) . .
C175 N4 O8W C176 -118(5) . .
O13W N4 O8W C175 -54(5) . .
C174 N4 O8W C175 -130(5) . .
C176 N4 O8W C175 118(5) . .
O13W N4 O8W C174 76(6) . .
C175 N4 O8W C174 130(5) . .
C176 N4 O8W C174 -112(6) . .
N4 C176 O8W O13W -12(9) . .
N4 C176 O8W C175 -77(6) . .
N4 C176 O8W C174 44(4) . .
O13W C175 O8W N4 41(5) . .
N4 C175 O8W O13W -41(5) . .
O13W C175 O8W C176 150(7) . .
N4 C175 O8W C176 109(7) . .
O13W C175 O8W C174 14(4) . .
N4 C175 O8W C174 -27(4) . .
O97 C174 O8W N4 124(6) . .
O13W C174 O8W N4 -58(6) . .
O97 C174 O8W O13W -178(4) . .
N4 C174 O8W O13W 58(6) . .
O97 C174 O8W C176 31(5) . .
O13W C174 O8W C176 -151(7) . .
N4 C174 O8W C176 -94(7) . .
O97 C174 O8W C175 167(2) . .
O13W C174 O8W C175 -15(4) . .
N4 C174 O8W C175 43(5) . .
C171 O96 O9W O11W -113(5) . .
C172 O96 O9W O11W 0(3) . .
O11W O96 O9W C171 113(5) . .
C172 O96 O9W C171 113(2) . .
C170 C171 O9W O96 132(3) . .
O11W C171 O9W O96 -18.8(17) . .
O96 C171 O9W O11W 18.8(17) . .
C170 C171 O9W O11W 151(2) . .
C171 O96 O11W O9W 102(5) . .
O9W O96 O11W C171 -102(5) . .
C173 C172 O11W O9W 81(5) . .
C173 C172 O11W C171 -177(2) . .
C171 O9W O11W O96 -55(4) . .
O96 O9W O11W C172 179(8) . .
C171 O9W O11W C172 124(5) . .
O96 O9W O11W C171 55(4) . .
C170 C171 O11W O96 10(5) . .
O9W C171 O11W O96 43(4) . .
O96 C171 O11W C172 178(7) . .
C170 C171 O11W C172 -173(3) . .
O9W C171 O11W C172 -139(4) . .
O96 C171 O11W O9W -43(4) . .
C170 C171 O11W O9W -34(3) . .
C174 N4 O13W O8W 124(5) . .
C175 N4 O13W O8W -84(6) . .
C176 N4 O13W O8W -9(7) . .
O8W N4 O13W C175 84(6) . .
C174 N4 O13W C175 -151(5) . .
C176 N4 O13W C175 75(9) . .
O8W N4 O13W C174 -124(5) . .
C175 N4 O13W C174 151(5) . .
C176 N4 O13W C174 -134(8) . .
C176 O8W O13W N4 17(13) . .
C175 O8W O13W N4 101(6) . .
C174 O8W O13W N4 -58(5) . .
N4 O8W O13W C175 -101(6) . .
C176 O8W O13W C175 -84(13) . .
C174 O8W O13W C175 -160(5) . .
N4 O8W O13W C174 58(5) . .
C176 O8W O13W C174 75(13) . .
C175 O8W O13W C174 160(5) . .
O8W C175 O13W N4 -35(4) . .
N4 C175 O13W O8W 35(4) . .
N4 C175 O13W C174 -102(10) . .
O8W C175 O13W C174 -136(10) . .
O97 C174 O13W N4 32(7) . .
O8W C174 O13W N4 29(4) . .
O97 C174 O13W O8W 3(7) . .
N4 C174 O13W O8W -29(4) . .
O97 C174 O13W C175 138(7) . .
N4 C174 O13W C175 106(10) . .
O8W C174 O13W C175 135(11) . .
C181 N6 O16W O99 172(6) . .
C182 N6 O16W O99 -5(9) . .
C182 N6 O16W C181 -176(4) . .
C181 N6 O16W C182 176(4) . .
O17W C180 O16W O99 8.1(14) . .
O99 C180 O16W C181 172(2) . .
O17W C180 O16W C181 -180(2) . .
O99 C180 O16W C182 -1(5) . .
O17W C180 O16W C182 7(5) . .
C180 O99 O16W N6 -177(10) . .
C180 O99 O16W C181 -20(6) . .
C180 O99 O16W C182 179(4) . .
N6 C181 O16W C180 -177(7) . .
N6 C181 O16W O99 -163(11) . .
N6 C181 O16W C182 -3(3) . .
N6 C182 O16W C180 178(7) . .
N6 C182 O16W O99 177(5) . .
N6 C182 O16W C181 3(3) . .
