# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_1R

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C168 H192 Fe4 N36), 8(Cl O4)'
_chemical_formula_sum            'C168 H192 Cl8 Fe4 N36 O32'
_chemical_formula_weight         3734.57
_chemical_absolute_configuration rmad

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'

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   'R 3'
_symmetry_space_group_name_Hall  'R 3'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'

_cell_length_a                   30.682(4)
_cell_length_b                   30.682(4)
_cell_length_c                   23.596(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     19237(5)
_cell_formula_units_Z            3
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    13789
_cell_measurement_theta_min      2.5896
_cell_measurement_theta_max      28.8157

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.967
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5844
_exptl_absorpt_coefficient_mu    0.362
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9055
_exptl_absorpt_correction_T_max  0.9247
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14892
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0964
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.26
_diffrn_reflns_theta_max         25.49
_reflns_number_total             11049
_reflns_number_gt                6357
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1689P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(3)
_refine_ls_number_reflns         11049
_refine_ls_number_parameters     705
_refine_ls_number_restraints     319
_refine_ls_R_factor_all          0.1389
_refine_ls_R_factor_gt           0.1042
_refine_ls_wR_factor_ref         0.3113
_refine_ls_wR_factor_gt          0.2759
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.002

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9204(4) 0.1495(4) -0.1094(4) 0.094(3) Uani 1 1 d . . .
H1A H 0.9257 0.1840 -0.1066 0.113 Uiso 1 1 calc R . .
H1B H 0.8860 0.1275 -0.1243 0.113 Uiso 1 1 calc R . .
C2 C 0.9580(4) 0.1497(5) -0.1514(5) 0.100(3) Uani 1 1 d . . .
H2A H 0.9516 0.1591 -0.1893 0.120 Uiso 1 1 calc R . .
H2B H 0.9533 0.1154 -0.1540 0.120 Uiso 1 1 calc R . .
C3 C 1.0140(4) 0.1880(4) -0.1329(5) 0.096(3) Uani 1 1 d . . .
H3A H 1.0185 0.2222 -0.1308 0.116 Uiso 1 1 calc R . .
H3B H 1.0197 0.1789 -0.0944 0.116 Uiso 1 1 calc R . .
C4 C 1.0538(6) 0.1890(4) -0.1731(6) 0.116(4) Uani 1 1 d . . .
H4A H 1.0462 0.1935 -0.2127 0.139 Uiso 1 1 calc R . .
H4B H 1.0876 0.2172 -0.1632 0.139 Uiso 1 1 calc R . .
C5 C 0.9484(4) 0.1627(4) -0.0105(5) 0.091(3) Uani 1 1 d . . .
C6 C 0.9235(4) 0.0845(4) 0.0131(5) 0.091(3) Uani 1 1 d . . .
H6 H 0.9191 0.0563 0.0343 0.109 Uiso 1 1 calc R . .
C7 C 0.9058(5) 0.0820(5) -0.0397(5) 0.110(4) Uani 1 1 d . . .
H7 H 0.8858 0.0526 -0.0615 0.132 Uiso 1 1 calc R . .
C8 C 0.9748(6) 0.2158(4) -0.0028(6) 0.118(4) Uani 1 1 d . . .
H8 H 0.9763 0.2385 -0.0312 0.141 Uiso 1 1 calc R . .
C9 C 1.0301(4) 0.2871(3) 0.0596(6) 0.101(3) Uani 1 1 d . . .
H9 H 1.0275 0.2929 0.1009 0.121 Uiso 1 1 calc R . .
C10 C 1.0831(4) 0.3021(4) 0.0479(5) 0.108(3) Uani 1 1 d DU . .
C11 C 1.1197(5) 0.3329(5) 0.0888(6) 0.131(4) Uani 1 1 d DU . .
H11 H 1.1096 0.3440 0.1212 0.157 Uiso 1 1 calc R . .
C12 C 1.1697(6) 0.3469(7) 0.0821(7) 0.158(6) Uani 1 1 d D . .
H12 H 1.1939 0.3679 0.1093 0.190 Uiso 1 1 calc R . .
C13 C 1.1845(6) 0.3300(6) 0.0350(8) 0.157(7) Uani 1 1 d D . .
H13 H 1.2187 0.3387 0.0303 0.189 Uiso 1 1 calc R . .
C14 C 1.1478(5) 0.2994(5) -0.0059(6) 0.130(5) Uani 1 1 d D . .
H14 H 1.1577 0.2889 -0.0389 0.156 Uiso 1 1 calc R . .
C15 C 1.0989(4) 0.2853(5) 0.0020(5) 0.122(4) Uani 1 1 d D . .
H15 H 1.0747 0.2633 -0.0247 0.146 Uiso 1 1 calc R . .
C16 C 1.0159(6) 0.3215(4) 0.0264(6) 0.127(5) Uani 1 1 d . . .
H16A H 0.9807 0.3114 0.0342 0.191 Uiso 1 1 calc R . .
H16B H 1.0201 0.3183 -0.0143 0.191 Uiso 1 1 calc R . .
H16C H 1.0378 0.3565 0.0381 0.191 Uiso 1 1 calc R . .
C17 C 1.0294(4) 0.0987(5) -0.2021(4) 0.088(3) Uani 1 1 d . . .
C18 C 1.0610(5) 0.0767(4) -0.1351(4) 0.091(3) Uani 1 1 d . . .
H18 H 1.0701 0.0571 -0.1121 0.109 Uiso 1 1 calc R . .
C19 C 1.0740(4) 0.1246(4) -0.1246(4) 0.094(3) Uani 1 1 d . . .
H19 H 1.0942 0.1448 -0.0941 0.113 Uiso 1 1 calc R . .
C20 C 0.9973(4) 0.0867(5) -0.2542(4) 0.088(3) Uani 1 1 d . . .
H20 H 0.9905 0.1107 -0.2712 0.105 Uiso 1 1 calc R . .
C21 C 0.9476(5) 0.0289(4) -0.3219(4) 0.098(3) Uani 1 1 d . . .
H21 H 0.9548 0.0067 -0.3464 0.117 Uiso 1 1 calc R . .
C22 C 0.8922(4) -0.0015(5) -0.3043(5) 0.122(3) Uani 1 1 d DU . .
C23 C 0.8567(4) -0.0448(5) -0.3324(6) 0.148(4) Uani 1 1 d DU . .
H23 H 0.8680 -0.0572 -0.3626 0.178 Uiso 1 1 calc R . .
C24 C 0.8061(5) -0.0709(6) -0.3186(7) 0.159(4) Uani 1 1 d DU . .
H24 H 0.7822 -0.0984 -0.3406 0.191 Uiso 1 1 calc R . .
C25 C 0.7922(6) -0.0546(6) -0.2714(7) 0.170(5) Uani 1 1 d DU . .
H25 H 0.7584 -0.0736 -0.2585 0.204 Uiso 1 1 calc R . .
C26 C 0.8260(5) -0.0111(6) -0.2412(6) 0.145(4) Uani 1 1 d DU . .
H26 H 0.8153 0.0010 -0.2101 0.174 Uiso 1 1 calc R . .
C27 C 0.8748(4) 0.0129(5) -0.2586(6) 0.125(3) Uani 1 1 d DU . .
H27 H 0.8984 0.0415 -0.2377 0.150 Uiso 1 1 calc R . .
C28 C 0.9537(6) 0.0726(6) -0.3586(5) 0.137(5) Uani 1 1 d . . .
H28A H 0.9890 0.0931 -0.3702 0.205 Uiso 1 1 calc R . .
H28B H 0.9437 0.0934 -0.3369 0.205 Uiso 1 1 calc R . .
H28C H 0.9324 0.0594 -0.3924 0.205 Uiso 1 1 calc R . .
C29 C 0.8665(5) 0.0227(5) 0.2368(5) 0.107(3) Uani 1 1 d . . .
H29A H 0.8749 0.0097 0.2711 0.128 Uiso 1 1 calc R . .
H29B H 0.8522 0.0438 0.2493 0.128 Uiso 1 1 calc R . .
C30 C 0.8280(5) -0.0208(4) 0.2023(5) 0.109(3) Uani 1 1 d . . .
H30A H 0.8427 -0.0416 0.1900 0.131 Uiso 1 1 calc R . .
H30B H 0.7986 -0.0421 0.2267 0.131 Uiso 1 1 calc R . .
C31 C 0.8100(5) -0.0056(4) 0.1510(5) 0.111(4) Uani 1 1 d . . .
H31A H 0.8395 0.0166 0.1272 0.133 Uiso 1 1 calc R . .
H31B H 0.7945 0.0144 0.1635 0.133 Uiso 1 1 calc R . .
C32 C 0.7713(7) -0.0501(6) 0.1140(6) 0.135(5) Uani 1 1 d . . .
H32A H 0.7429 -0.0738 0.1381 0.162 Uiso 1 1 calc R . .
H32B H 0.7579 -0.0370 0.0845 0.162 Uiso 1 1 calc R . .
C33 C 0.9246(5) 0.0983(5) 0.1751(5) 0.113(4) Uani 1 1 d . . .
C34 C 0.9837(6) 0.0803(5) 0.1495(5) 0.111(4) Uani 1 1 d . . .
H34 H 1.0121 0.0817 0.1316 0.133 Uiso 1 1 calc R . .
C35 C 0.9504(6) 0.0448(6) 0.1861(5) 0.120(5) Uani 1 1 d . . .
H35 H 0.9528 0.0166 0.1986 0.144 Uiso 1 1 calc R . .
C36 C 0.9004(5) 0.1272(6) 0.1717(4) 0.110(4) Uani 1 1 d . . .
H36 H 0.8708 0.1195 0.1922 0.132 Uiso 1 1 calc R . .
C37 C 0.8998(4) 0.1960(4) 0.1293(5) 0.100(3) Uani 1 1 d . . .
H37 H 0.9273 0.2319 0.1263 0.120 Uiso 1 1 calc R . .
C38 C 0.8716(5) 0.1814(5) 0.0716(5) 0.122(4) Uani 1 1 d D . .
C39 C 0.8403(5) 0.1315(6) 0.0543(5) 0.123(4) Uani 1 1 d D . .
H39 H 0.8349 0.1057 0.0804 0.148 Uiso 1 1 calc R . .
C40 C 0.8167(6) 0.1168(8) 0.0026(7) 0.177(8) Uani 1 1 d DU . .
H40 H 0.7979 0.0823 -0.0074 0.212 Uiso 1 1 calc R . .
C41 C 0.8210(7) 0.1543(8) -0.0348(7) 0.189(9) Uani 1 1 d DU . .
H41 H 0.8051 0.1454 -0.0709 0.227 Uiso 1 1 calc R . .
C42 C 0.8491(6) 0.2051(7) -0.0185(7) 0.159(7) Uani 1 1 d DU . .
H42 H 0.8519 0.2307 -0.0434 0.191 Uiso 1 1 calc R . .
C43 C 0.8721(5) 0.2173(5) 0.0325(6) 0.133(5) Uani 1 1 d DU . .
H43 H 0.8896 0.2518 0.0430 0.160 Uiso 1 1 calc R . .
C44 C 0.8624(5) 0.1936(5) 0.1754(5) 0.112(4) Uani 1 1 d . . .
H44A H 0.8796 0.2038 0.2120 0.169 Uiso 1 1 calc R . .
H44B H 0.8340 0.1591 0.1782 0.169 Uiso 1 1 calc R . .
H44C H 0.8499 0.2163 0.1650 0.169 Uiso 1 1 calc R . .
C45 C 0.7951(4) -0.1179(3) 0.1062(5) 0.090(3) Uani 1 1 d . . .
C46 C 0.8431(5) -0.0930(5) 0.0348(6) 0.111(4) Uani 1 1 d . . .
H46 H 0.8655 -0.0917 0.0063 0.133 Uiso 1 1 calc R . .
C47 C 0.8292(5) -0.0609(5) 0.0403(5) 0.109(3) Uani 1 1 d . . .
H47 H 0.8398 -0.0314 0.0183 0.131 Uiso 1 1 calc R . .
C48 C 0.7681(4) -0.1510(5) 0.1552(5) 0.103(3) Uani 1 1 d . . .
H48 H 0.7463 -0.1465 0.1801 0.123 Uiso 1 1 calc R . .
C49 C 0.7630(5) -0.2198(6) 0.2120(6) 0.133(5) Uani 1 1 d . . .
H49 H 0.7556 -0.2543 0.2008 0.159 Uiso 1 1 calc R . .
C50 C 0.8056(6) -0.1991(4) 0.2550(5) 0.135(6) Uani 1 1 d D . .
C51 C 0.8161(6) -0.2303(5) 0.2857(6) 0.148(6) Uani 1 1 d D . .
H51 H 0.7966 -0.2655 0.2789 0.178 Uiso 1 1 calc R . .
C52 C 0.8532(7) -0.2139(7) 0.3258(6) 0.150(6) Uani 1 1 d D . .
H52 H 0.8594 -0.2374 0.3453 0.180 Uiso 1 1 calc R . .
C53 C 0.8819(7) -0.1630(8) 0.3378(6) 0.159(7) Uani 1 1 d D . .
H53 H 0.9060 -0.1512 0.3675 0.191 Uiso 1 1 calc R . .
C54 C 0.8743(6) -0.1293(7) 0.3047(6) 0.162(7) Uani 1 1 d D . .
H54 H 0.8953 -0.0941 0.3100 0.195 Uiso 1 1 calc R . .
C55 C 0.8365(5) -0.1471(5) 0.2646(5) 0.139(5) Uani 1 1 d D . .
H55 H 0.8312 -0.1239 0.2432 0.167 Uiso 1 1 calc R . .
C56 C 0.7150(5) -0.2249(6) 0.2414(5) 0.136(5) Uani 1 1 d . . .
H56A H 0.6871 -0.2384 0.2143 0.204 Uiso 1 1 calc R . .
H56B H 0.7219 -0.1918 0.2546 0.204 Uiso 1 1 calc R . .
H56C H 0.7060 -0.2478 0.2738 0.204 Uiso 1 1 calc R . .
Cl1 Cl 0.32196(16) 0.02341(15) 0.84695(15) 0.1299(11) Uiso 1 1 d . . .
Cl2 Cl 0.76253(17) 0.98429(16) 0.91114(16) 0.1416(12) Uiso 1 1 d DU . .
Cl3 Cl 0.0000 0.0000 0.01715(16) 0.0807(10) Uiso 1 3 d S . .
Cl4 Cl 0.0000 1.0000 0.3340(3) 0.1296(17) Uiso 1 3 d SDU . .
Fe1 Fe 0.98539(6) 0.17430(6) 0.09953(7) 0.0889(4) Uani 1 1 d . . .
Fe2 Fe 1.0000 0.0000 -0.22928(8) 0.0732(6) Uani 1 3 d S . .
N1 N 0.9236(3) 0.1332(3) -0.0561(4) 0.087(2) Uani 1 1 d . . .
N2 N 0.9496(4) 0.1349(4) 0.0330(3) 0.094(2) Uani 1 1 d . . .
N3 N 0.9976(3) 0.2316(3) 0.0488(4) 0.084(2) Uani 1 1 d . . .
N4 N 1.0525(3) 0.1393(3) -0.1666(3) 0.079(2) Uani 1 1 d . . .
N5 N 1.0328(3) 0.0601(3) -0.1834(3) 0.084(2) Uani 1 1 d . . .
N6 N 0.9798(3) 0.0424(3) -0.2743(3) 0.080(2) Uani 1 1 d . . .
N7 N 0.9135(4) 0.0541(3) 0.2028(4) 0.102(3) Uani 1 1 d . . .
N8 N 0.9662(4) 0.1136(3) 0.1448(3) 0.102(3) Uani 1 1 d . . .
N9 N 0.9236(3) 0.1661(3) 0.1369(4) 0.089(2) Uani 1 1 d . . .
N10 N 0.7945(4) -0.0777(3) 0.0859(4) 0.100(2) Uani 1 1 d . . .
N11 N 0.8212(4) -0.1308(3) 0.0761(4) 0.103(3) Uani 1 1 d . . .
N12 N 0.7788(3) -0.1872(3) 0.1592(3) 0.086(2) Uani 1 1 d . . .
O1 O 0.3739(5) 0.0350(5) 0.8276(5) 0.167(4) Uiso 1 1 d . . .
O2 O 0.2943(5) 0.0277(5) 0.8045(5) 0.180(4) Uiso 1 1 d . . .
O3 O 0.2916(6) -0.0260(6) 0.8741(5) 0.193(5) Uiso 1 1 d . . .
O4 O 0.3273(4) 0.0564(4) 0.8927(4) 0.148(3) Uiso 1 1 d . . .
O5 O 0.7814(8) 1.0298(6) 0.8834(8) 0.200(7) Uiso 0.623(12) 1 d PDU A 1
O6 O 0.8016(6) 0.9772(7) 0.9332(8) 0.180(6) Uiso 0.623(12) 1 d PDU A 1
O7 O 0.7322(7) 0.9435(6) 0.8742(7) 0.181(7) Uiso 0.623(12) 1 d PDU A 1
O8 O 0.7322(8) 0.9810(8) 0.9589(7) 0.229(8) Uiso 0.623(12) 1 d PDU A 1
O5' O 0.8069(8) 1.0243(8) 0.8842(10) 0.174(9) Uiso 0.377(12) 1 d PDU A 2
O6' O 0.7697(11) 0.9869(10) 0.9689(6) 0.183(9) Uiso 0.377(12) 1 d PDU A 2
O7' O 0.7211(9) 0.9889(12) 0.8933(12) 0.222(9) Uiso 0.377(12) 1 d PDU A 2
O8' O 0.7566(12) 0.9383(7) 0.8887(12) 0.193(9) Uiso 0.377(12) 1 d PDU A 2
O9 O 0.0480(7) 0.0278(6) -0.0083(5) 0.212(5) Uiso 1 1 d . . .
O10 O 0.0000 0.0000 0.0740(8) 0.167(7) Uiso 1 3 d S . .
O11 O -0.0001(9) 0.9556(6) 0.3543(7) 0.169(5) Uiso 0.554(15) 1 d PDU B 3
O12 O 0.0000 1.0000 0.2729(7) 0.153(7) Uiso 0.185(5) 1 d PDU B 3
O11' O 0.0029(10) 0.9571(7) 0.3115(8) 0.155(6) Uiso 0.446(15) 1 d PDU B 4
O12' O 0.0000 1.0000 0.3944(8) 0.169(7) Uiso 0.149(5) 1 d PDU B 4


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.376(12) . ?
C1 C2 1.517(14) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.584(16) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.533(16) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N4 1.511(13) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 N2 1.344(13) . ?
C5 N1 1.366(13) . ?
C5 C8 1.424(15) . ?
C6 C7 1.346(15) . ?
C6 N2 1.418(12) . ?
C6 H6 0.9500 . ?
C7 N1 1.433(14) . ?
C7 H7 0.9500 . ?
C8 N3 1.366(16) . ?
C8 H8 0.9500 . ?
C9 C10 1.477(14) . ?
C9 N3 1.506(12) . ?
C9 C16 1.540(17) . ?
C9 H9 1.0000 . ?
C10 C15 1.387(12) . ?
C10 C11 1.424(12) . ?
C11 C12 1.382(13) . ?
C11 H11 0.9500 . ?
C12 C13 1.393(13) . ?
C12 H12 0.9500 . ?
C13 C14 1.422(13) . ?
C13 H13 0.9500 . ?
C14 C15 1.349(12) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 N5 1.320(12) . ?
C17 N4 1.368(13) . ?
C17 C20 1.499(14) . ?
C18 C19 1.341(14) . ?
C18 N5 1.366(12) . ?
C18 H18 0.9500 . ?
C19 N4 1.384(13) . ?
C19 H19 0.9500 . ?
C20 N6 1.277(13) . ?
C20 H20 0.9500 . ?
C21 N6 1.413(12) . ?
C21 C28 1.525(17) . ?
C21 C22 1.530(17) . ?
C21 H21 1.0000 . ?
C22 C27 1.370(12) . ?
C22 C23 1.395(12) . ?
C23 C24 1.386(13) . ?
C23 H23 0.9500 . ?
C24 C25 1.371(13) . ?
C24 H24 0.9500 . ?
C25 C26 1.409(13) . ?
C25 H25 0.9500 . ?
C26 C27 1.361(13) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.505(17) . ?
C29 N7 1.505(15) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.498(16) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.55(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 N10 1.507(16) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 N8 1.326(14) . ?
C33 N7 1.386(16) . ?
C33 C36 1.415(18) . ?
C34 C35 1.365(18) . ?
C34 N8 1.376(15) . ?
C34 H34 0.9500 . ?
C35 N7 1.357(15) . ?
C35 H35 0.9500 . ?
C36 N9 1.326(15) . ?
C36 H36 0.9500 . ?
C37 N9 1.437(13) . ?
C37 C38 1.554(18) . ?
C37 C44 1.558(15) . ?
C37 H37 1.0000 . ?
C38 C39 1.402(12) . ?
C38 C43 1.431(12) . ?
C39 C40 1.374(13) . ?
C39 H39 0.9500 . ?
C40 C41 1.401(14) . ?
C40 H40 0.9500 . ?
C41 C42 1.406(14) . ?
C41 H41 0.9500 . ?
C42 C43 1.350(14) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 N11 1.274(14) . ?
C45 N10 1.328(12) . ?
C45 C48 1.489(15) . ?
C46 C47 1.259(16) . ?
C46 N11 1.403(15) . ?
C46 H46 0.9500 . ?
C47 N10 1.416(14) . ?
C47 H47 0.9500 . ?
C48 N12 1.309(14) . ?
C48 H48 0.9500 . ?
C49 N12 1.517(16) . ?
C49 C50 1.521(19) . ?
C49 C56 1.562(18) . ?
C49 H49 1.0000 . ?
C50 C51 1.362(13) . ?
C50 C55 1.408(12) . ?
C51 C52 1.368(14) . ?
C51 H51 0.9500 . ?
C52 C53 1.387(13) . ?
C52 H52 0.9500 . ?
C53 C54 1.403(13) . ?
C53 H53 0.9500 . ?
C54 C55 1.381(13) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
Cl1 O2 1.360(12) . ?
Cl1 O4 1.432(10) . ?
Cl1 O3 1.470(15) . ?
Cl1 O1 1.520(13) . ?
Cl2 O6' 1.375(14) . ?
Cl2 O5 1.380(13) . ?
Cl2 O7' 1.413(15) . ?
Cl2 O6 1.420(13) . ?
Cl2 O7 1.424(13) . ?
Cl2 O8' 1.432(15) . ?
Cl2 O8 1.433(14) . ?
Cl2 O5' 1.447(15) . ?
Cl3 O10 1.342(19) . ?
Cl3 O9 1.413(16) . ?
Cl3 O9 1.413(16) 3 ?
Cl3 O9 1.413(16) 2 ?
Cl4 O12' 1.425(17) . ?
Cl4 O11 1.442(11) 3_465 ?
Cl4 O11 1.442(11) 2_675 ?
Cl4 O11 1.442(11) . ?
Cl4 O12 1.442(16) . ?
Cl4 O11' 1.462(12) . ?
Cl4 O11' 1.462(12) 2_675 ?
Cl4 O11' 1.462(12) 3_465 ?
Fe1 N11 1.936(8) 3_765 ?
Fe1 N2 1.951(8) . ?
Fe1 N8 1.965(8) . ?
Fe1 N9 1.991(7) . ?
Fe1 N3 2.001(9) . ?
Fe1 N12 2.033(8) 3_765 ?
Fe2 N5 1.931(7) 2_645 ?
Fe2 N5 1.931(7) . ?
Fe2 N5 1.931(7) 3_765 ?
Fe2 N6 2.004(8) . ?
Fe2 N6 2.005(8) 2_645 ?
Fe2 N6 2.005(8) 3_765 ?
N11 Fe1 1.936(8) 2_645 ?
N12 Fe1 2.033(8) 2_645 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 114.0(9) . . ?
N1 C1 H1A 108.7 . . ?
C2 C1 H1A 108.8 . . ?
N1 C1 H1B 108.8 . . ?
C2 C1 H1B 108.8 . . ?
H1A C1 H1B 107.6 . . ?
C1 C2 C3 111.4(8) . . ?
C1 C2 H2A 109.3 . . ?
C3 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
C3 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
C4 C3 C2 113.8(9) . . ?
C4 C3 H3A 108.8 . . ?
C2 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
C2 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
N4 C4 C3 107.3(9) . . ?
N4 C4 H4A 110.3 . . ?
C3 C4 H4A 110.3 . . ?
N4 C4 H4B 110.3 . . ?
C3 C4 H4B 110.3 . . ?
H4A C4 H4B 108.5 . . ?
N2 C5 N1 111.3(9) . . ?
N2 C5 C8 116.7(11) . . ?
N1 C5 C8 131.8(11) . . ?
C7 C6 N2 111.1(10) . . ?
C7 C6 H6 124.5 . . ?
N2 C6 H6 124.5 . . ?
C6 C7 N1 105.4(11) . . ?
C6 C7 H7 127.3 . . ?
N1 C7 H7 127.3 . . ?
N3 C8 C5 114.5(11) . . ?
N3 C8 H8 122.8 . . ?
C5 C8 H8 122.8 . . ?
C10 C9 N3 108.8(7) . . ?
C10 C9 C16 109.6(10) . . ?
N3 C9 C16 115.7(10) . . ?
C10 C9 H9 107.4 . . ?
N3 C9 H9 107.4 . . ?
C16 C9 H9 107.4 . . ?
C15 C10 C11 118.0(11) . . ?
C15 C10 C9 124.5(10) . . ?
C11 C10 C9 117.4(10) . . ?
C12 C11 C10 120.9(12) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C13 119.6(13) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C12 C13 C14 119.2(13) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C15 C14 C13 120.4(13) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C10 121.8(12) . . ?
C14 C15 H15 119.1 . . ?
C10 C15 H15 119.1 . . ?
C9 C16 H16A 109.5 . . ?
C9 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C9 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N5 C17 N4 112.0(8) . . ?
N5 C17 C20 113.0(10) . . ?
N4 C17 C20 134.7(10) . . ?
C19 C18 N5 110.4(9) . . ?
C19 C18 H18 124.8 . . ?
N5 C18 H18 124.8 . . ?
C18 C19 N4 107.3(9) . . ?
C18 C19 H19 126.3 . . ?
N4 C19 H19 126.4 . . ?
N6 C20 C17 116.4(9) . . ?
N6 C20 H20 121.8 . . ?
C17 C20 H20 121.8 . . ?
N6 C21 C28 115.6(10) . . ?
N6 C21 C22 111.3(8) . . ?
C28 C21 C22 107.6(10) . . ?
N6 C21 H21 107.3 . . ?
C28 C21 H21 107.3 . . ?
C22 C21 H21 107.3 . . ?
C27 C22 C23 115.9(12) . . ?
C27 C22 C21 120.6(11) . . ?
C23 C22 C21 123.5(12) . . ?
C24 C23 C22 123.7(14) . . ?
C24 C23 H23 118.2 . . ?
C22 C23 H23 118.2 . . ?
C25 C24 C23 116.3(14) . . ?
C25 C24 H24 121.8 . . ?
C23 C24 H24 121.8 . . ?
C24 C25 C26 122.7(14) . . ?
C24 C25 H25 118.6 . . ?
C26 C25 H25 118.6 . . ?
C27 C26 C25 116.7(13) . . ?
C27 C26 H26 121.7 . . ?
C25 C26 H26 121.7 . . ?
C26 C27 C22 124.4(13) . . ?
C26 C27 H27 117.8 . . ?
C22 C27 H27 117.8 . . ?
C21 C28 H28A 109.5 . . ?
C21 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C21 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N7 110.8(9) . . ?
C30 C29 H29A 109.5 . . ?
N7 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
N7 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
C31 C30 C29 114.1(9) . . ?
C31 C30 H30A 108.7 . . ?
C29 C30 H30A 108.7 . . ?
C31 C30 H30B 108.7 . . ?
C29 C30 H30B 108.7 . . ?
H30A C30 H30B 107.6 . . ?
C30 C31 C32 114.7(9) . . ?
C30 C31 H31A 108.6 . . ?
C32 C31 H31A 108.6 . . ?
C30 C31 H31B 108.6 . . ?
C32 C31 H31B 108.6 . . ?
H31A C31 H31B 107.6 . . ?
N10 C32 C31 111.9(11) . . ?
N10 C32 H32A 109.2 . . ?
C31 C32 H32A 109.2 . . ?
N10 C32 H32B 109.2 . . ?
C31 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
N8 C33 N7 108.9(11) . . ?
N8 C33 C36 117.4(12) . . ?
N7 C33 C36 133.6(12) . . ?
C35 C34 N8 103.2(11) . . ?
C35 C34 H34 128.4 . . ?
N8 C34 H34 128.4 . . ?
N7 C35 C34 112.7(12) . . ?
N7 C35 H35 123.6 . . ?
C34 C35 H35 123.6 . . ?
N9 C36 C33 112.8(11) . . ?
N9 C36 H36 123.6 . . ?
C33 C36 H36 123.6 . . ?
N9 C37 C38 108.3(8) . . ?
N9 C37 C44 118.6(10) . . ?
C38 C37 C44 107.8(9) . . ?
N9 C37 H37 107.2 . . ?
C38 C37 H37 107.2 . . ?
C44 C37 H37 107.2 . . ?
C39 C38 C43 113.0(12) . . ?
C39 C38 C37 123.3(10) . . ?
C43 C38 C37 123.6(12) . . ?
C40 C39 C38 125.2(14) . . ?
C40 C39 H39 117.4 . . ?
C38 C39 H39 117.4 . . ?
C39 C40 C41 118.2(15) . . ?
C39 C40 H40 120.9 . . ?
C41 C40 H40 120.9 . . ?
C40 C41 C42 119.4(16) . . ?
C40 C41 H41 120.3 . . ?
C42 C41 H41 120.3 . . ?
C43 C42 C41 119.8(13) . . ?
C43 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C42 C43 C38 124.0(12) . . ?
C42 C43 H43 118.0 . . ?
C38 C43 H43 118.0 . . ?
C37 C44 H44A 109.5 . . ?
C37 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C37 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N11 C45 N10 113.0(10) . . ?
N11 C45 C48 116.2(9) . . ?
N10 C45 C48 130.8(12) . . ?
C47 C46 N11 111.4(13) . . ?
C47 C46 H46 124.3 . . ?
N11 C46 H46 124.3 . . ?
C46 C47 N10 106.3(11) . . ?
C46 C47 H47 126.9 . . ?
N10 C47 H47 126.9 . . ?
N12 C48 C45 110.3(10) . . ?
N12 C48 H48 124.9 . . ?
C45 C48 H48 124.9 . . ?
N12 C49 C50 110.3(9) . . ?
N12 C49 C56 114.0(12) . . ?
C50 C49 C56 108.4(12) . . ?
N12 C49 H49 108.0 . . ?
C50 C49 H49 108.0 . . ?
C56 C49 H49 108.0 . . ?
C51 C50 C55 116.7(13) . . ?
C51 C50 C49 121.2(11) . . ?
C55 C50 C49 122.1(12) . . ?
C50 C51 C52 123.8(13) . . ?
C50 C51 H51 118.1 . . ?
C52 C51 H51 118.1 . . ?
C51 C52 C53 119.8(12) . . ?
C51 C52 H52 120.1 . . ?
C53 C52 H52 120.1 . . ?
C52 C53 C54 118.2(12) . . ?
C52 C53 H53 120.9 . . ?
C54 C53 H53 120.9 . . ?
C55 C54 C53 120.4(14) . . ?
C55 C54 H54 119.8 . . ?
C53 C54 H54 119.8 . . ?
C54 C55 C50 120.9(13) . . ?
C54 C55 H55 119.5 . . ?
C50 C55 H55 119.5 . . ?
C49 C56 H56A 109.5 . . ?
C49 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C49 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O2 Cl1 O4 110.1(8) . . ?
O2 Cl1 O3 108.4(9) . . ?
O4 Cl1 O3 101.0(7) . . ?
O2 Cl1 O1 112.8(7) . . ?
O4 Cl1 O1 108.9(7) . . ?
O3 Cl1 O1 114.9(8) . . ?
O6' Cl2 O5 116.0(15) . . ?
O6' Cl2 O7' 114.5(11) . . ?
O5 Cl2 O7' 72.5(14) . . ?
O6' Cl2 O6 61.5(13) . . ?
O5 Cl2 O6 111.7(10) . . ?
O7' Cl2 O6 175.0(14) . . ?
O6' Cl2 O7 132.2(14) . . ?
O5 Cl2 O7 111.0(9) . . ?
O7' Cl2 O7 71.4(13) . . ?
O6 Cl2 O7 108.8(9) . . ?
O6' Cl2 O8' 111.1(11) . . ?
O5 Cl2 O8' 127.2(15) . . ?
O7' Cl2 O8' 108.3(11) . . ?
O6 Cl2 O8' 71.6(14) . . ?
O7 Cl2 O8' 37.1(13) . . ?
O6' Cl2 O8 45.9(12) . . ?
O5 Cl2 O8 111.9(10) . . ?
O7' Cl2 O8 69.8(13) . . ?
O6 Cl2 O8 105.6(9) . . ?
O7 Cl2 O8 107.6(9) . . ?
O8' Cl2 O8 117.7(15) . . ?
O6' Cl2 O5' 109.3(11) . . ?
O5 Cl2 O5' 36.2(12) . . ?
O7' Cl2 O5' 107.3(11) . . ?
O6 Cl2 O5' 77.4(13) . . ?
O7 Cl2 O5' 113.7(14) . . ?
O8' Cl2 O5' 106.0(10) . . ?
O8 Cl2 O5' 135.0(15) . . ?
O10 Cl3 O9 115.1(6) . . ?
O10 Cl3 O9 115.1(6) . 3 ?
O9 Cl3 O9 103.3(7) . 3 ?
O10 Cl3 O9 115.1(6) . 2 ?
O9 Cl3 O9 103.3(7) . 2 ?
O9 Cl3 O9 103.3(7) 3 2 ?
O12' Cl4 O11 70.6(7) . 3_465 ?
O12' Cl4 O11 70.6(7) . 2_675 ?
O11 Cl4 O11 109.5(7) 3_465 2_675 ?
O12' Cl4 O11 70.6(7) . . ?
O11 Cl4 O11 109.6(7) 3_465 . ?
O11 Cl4 O11 109.5(7) 2_675 . ?
O12' Cl4 O12 180.000(10) . . ?
O11 Cl4 O12 109.4(7) 3_465 . ?
O11 Cl4 O12 109.4(7) 2_675 . ?
O11 Cl4 O12 109.4(7) . . ?
O12' Cl4 O11' 111.3(7) . . ?
O11 Cl4 O11' 127.2(15) 3_465 . ?
O11 Cl4 O11' 121.0(15) 2_675 . ?
O11 Cl4 O11' 40.8(7) . . ?
O12 Cl4 O11' 68.7(7) . . ?
O12' Cl4 O11' 111.3(7) . 2_675 ?
O11 Cl4 O11' 121.0(15) 3_465 2_675 ?
O11 Cl4 O11' 40.8(7) 2_675 2_675 ?
O11 Cl4 O11' 127.2(15) . 2_675 ?
O12 Cl4 O11' 68.7(7) . 2_675 ?
O11' Cl4 O11' 107.6(8) . 2_675 ?
O12' Cl4 O11' 111.3(7) . 3_465 ?
O11 Cl4 O11' 40.8(7) 3_465 3_465 ?
O11 Cl4 O11' 127.2(15) 2_675 3_465 ?
O11 Cl4 O11' 121.0(15) . 3_465 ?
O12 Cl4 O11' 68.7(7) . 3_465 ?
O11' Cl4 O11' 107.6(8) . 3_465 ?
O11' Cl4 O11' 107.6(7) 2_675 3_465 ?
N11 Fe1 N2 92.6(4) 3_765 . ?
N11 Fe1 N8 92.3(4) 3_765 . ?
N2 Fe1 N8 92.4(4) . . ?
N11 Fe1 N9 169.8(4) 3_765 . ?
N2 Fe1 N9 94.2(3) . . ?
N8 Fe1 N9 79.9(4) . . ?
N11 Fe1 N3 91.3(4) 3_765 . ?
N2 Fe1 N3 82.1(4) . . ?
N8 Fe1 N3 173.5(4) . . ?
N9 Fe1 N3 97.1(4) . . ?
N11 Fe1 N12 78.3(4) 3_765 3_765 ?
N2 Fe1 N12 169.3(4) . 3_765 ?
N8 Fe1 N12 93.5(4) . 3_765 ?
N9 Fe1 N12 95.6(4) . 3_765 ?
N3 Fe1 N12 92.5(3) . 3_765 ?
N5 Fe2 N5 91.6(3) 2_645 . ?
N5 Fe2 N5 91.6(3) 2_645 3_765 ?
N5 Fe2 N5 91.6(3) . 3_765 ?
N5 Fe2 N6 92.3(3) 2_645 . ?
N5 Fe2 N6 82.0(3) . . ?
N5 Fe2 N6 172.6(3) 3_765 . ?
N5 Fe2 N6 82.0(3) 2_645 2_645 ?
N5 Fe2 N6 172.6(3) . 2_645 ?
N5 Fe2 N6 92.3(3) 3_765 2_645 ?
N6 Fe2 N6 94.5(3) . 2_645 ?
N5 Fe2 N6 172.6(3) 2_645 3_765 ?
N5 Fe2 N6 92.3(3) . 3_765 ?
N5 Fe2 N6 82.0(3) 3_765 3_765 ?
N6 Fe2 N6 94.5(3) . 3_765 ?
N6 Fe2 N6 94.5(3) 2_645 3_765 ?
C5 N1 C1 126.7(9) . . ?
C5 N1 C7 107.1(9) . . ?
C1 N1 C7 125.9(9) . . ?
C5 N2 C6 105.0(9) . . ?
C5 N2 Fe1 114.0(8) . . ?
C6 N2 Fe1 141.0(8) . . ?
C8 N3 C9 118.9(9) . . ?
C8 N3 Fe1 112.7(7) . . ?
C9 N3 Fe1 128.3(7) . . ?
C17 N4 C19 104.9(8) . . ?
C17 N4 C4 126.6(9) . . ?
C19 N4 C4 128.6(9) . . ?
C17 N5 C18 105.3(8) . . ?
C17 N5 Fe2 115.6(7) . . ?
C18 N5 Fe2 139.0(7) . . ?
C20 N6 C21 118.0(8) . . ?
C20 N6 Fe2 112.9(6) . . ?
C21 N6 Fe2 129.0(7) . . ?
C35 N7 C33 104.2(11) . . ?
C35 N7 C29 130.8(11) . . ?
C33 N7 C29 124.6(10) . . ?
C33 N8 C34 110.9(10) . . ?
C33 N8 Fe1 114.1(8) . . ?
C34 N8 Fe1 134.8(9) . . ?
C36 N9 C37 116.0(9) . . ?
C36 N9 Fe1 115.8(7) . . ?
C37 N9 Fe1 128.2(8) . . ?
C45 N10 C47 104.8(10) . . ?
C45 N10 C32 126.3(10) . . ?
C47 N10 C32 127.5(11) . . ?
C45 N11 C46 104.1(9) . . ?
C45 N11 Fe1 118.3(7) . 2_645 ?
C46 N11 Fe1 137.3(9) . 2_645 ?
C48 N12 C49 119.0(10) . . ?
C48 N12 Fe1 116.9(7) . 2_645 ?
C49 N12 Fe1 123.3(9) . 2_645 ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.007 -0.005 0.484 7674 808 ' '
_platon_squeeze_details          
;
;

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        25.49
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.064
_database_code_depnum_ccdc_archive 'CCDC 1025013'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1S

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C168 H192 Fe4 N36, 8(Cl O4)'
_chemical_formula_sum            'C168 H192 Cl8 Fe4 N36 O32'
_chemical_formula_weight         3734.58
_chemical_absolute_configuration rmad

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'

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   R3
_symmetry_space_group_name_Hall  R3

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'

_cell_length_a                   30.825(8)
_cell_length_b                   30.825(8)
_cell_length_c                   22.939(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     18877(12)
_cell_formula_units_Z            3
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    2425
_cell_measurement_theta_min      3.18
_cell_measurement_theta_max      24.50

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.27
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.986
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5844
_exptl_absorpt_coefficient_mu    0.368
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8912
_exptl_absorpt_correction_T_max  0.9071
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7838
_diffrn_reflns_av_R_equivalents  0.0795
_diffrn_reflns_av_sigmaI/netI    0.1354
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.18
_diffrn_reflns_theta_max         25.05
_reflns_number_total             7330
_reflns_number_gt                4998
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.12(6)
_refine_ls_number_reflns         7330
_refine_ls_number_parameters     700
_refine_ls_number_restraints     784
_refine_ls_R_factor_all          0.1690
_refine_ls_R_factor_gt           0.1395
_refine_ls_wR_factor_ref         0.3745
_refine_ls_wR_factor_gt          0.3552
_refine_ls_goodness_of_fit_ref   1.287
_refine_ls_restrained_S_all      1.292
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6171(6) 0.5109(7) -0.0659(11) 0.061(4) Uani 1 1 d DU . .
H1A H 0.6303 0.5379 -0.0364 0.073 Uiso 1 1 calc R . .
H1B H 0.5929 0.5148 -0.0905 0.073 Uiso 1 1 calc R . .
C2 C 0.6600(6) 0.5169(6) -0.1038(9) 0.055(4) Uani 1 1 d DU . .
H2A H 0.6833 0.5116 -0.0793 0.066 Uiso 1 1 calc R . .
H2B H 0.6784 0.5518 -0.1182 0.066 Uiso 1 1 calc R . .
C3 C 0.6446(6) 0.4807(7) -0.1576(10) 0.064(4) Uani 1 1 d DU . .
H3A H 0.6249 0.4456 -0.1439 0.077 Uiso 1 1 calc R . .
H3B H 0.6229 0.4872 -0.1838 0.077 Uiso 1 1 calc R . .
C4 C 0.6902(5) 0.4875(6) -0.1916(10) 0.053(4) Uani 1 1 d DU . .
H4A H 0.6788 0.4665 -0.2272 0.063 Uiso 1 1 calc R . .
H4B H 0.7106 0.5229 -0.2038 0.063 Uiso 1 1 calc R . .
N1 N 0.5899(4) 0.4612(4) -0.0352(7) 0.046(3) Uani 1 1 d DU . .
C5 C 0.5496(4) 0.4184(4) -0.0580(7) 0.030(3) Uani 1 1 d DU . .
N2 N 0.5364(4) 0.3789(4) -0.0252(6) 0.035(3) Uani 1 1 d DU . .
C6 C 0.5740(5) 0.3936(5) 0.0169(8) 0.051(4) Uani 1 1 d DU . .
H6 H 0.5765 0.3731 0.0461 0.061 Uiso 1 1 calc R . .
C7 C 0.6065(6) 0.4433(5) 0.0074(9) 0.055(4) Uani 1 1 d DU . .
H7 H 0.6369 0.4627 0.0283 0.066 Uiso 1 1 calc R . .
C8 C 0.5201(5) 0.4127(5) -0.1089(9) 0.035(4) Uani 1 1 d . . .
H8 H 0.5257 0.4397 -0.1337 0.042 Uiso 1 1 calc R . .
C9 C 0.4504(6) 0.3486(6) -0.1679(8) 0.042(3) Uani 1 1 d DU . .
H9 H 0.4170 0.3208 -0.1550 0.050 Uiso 1 1 calc R . .
C10 C 0.4720(4) 0.3282(6) -0.2124(8) 0.047(3) Uani 1 1 d DU . .
C11 C 0.5239(5) 0.3509(5) -0.2202(8) 0.044(3) Uani 1 1 d DU . .
H11 H 0.5467 0.3776 -0.1959 0.053 Uiso 1 1 calc R . .
C12 C 0.5413(6) 0.3316(7) -0.2673(9) 0.064(4) Uani 1 1 d DU . .
H12 H 0.5755 0.3486 -0.2788 0.077 Uiso 1 1 calc R . .
C13 C 0.5064(5) 0.2875(7) -0.2951(10) 0.061(4) Uani 1 1 d DU . .
H13 H 0.5180 0.2697 -0.3181 0.074 Uiso 1 1 calc R . .
C14 C 0.4551(6) 0.2689(8) -0.2902(10) 0.076(5) Uani 1 1 d DU . .
H14 H 0.4324 0.2429 -0.3153 0.091 Uiso 1 1 calc R . .
C15 C 0.4369(6) 0.2896(6) -0.2465(9) 0.057(4) Uani 1 1 d DU . .
H15 H 0.4021 0.2771 -0.2413 0.069 Uiso 1 1 calc R . .
C16 C 0.4436(7) 0.3908(6) -0.1944(10) 0.052(4) Uani 1 1 d DU . .
H16A H 0.4293 0.4031 -0.1650 0.077 Uiso 1 1 calc R . .
H16B H 0.4210 0.3778 -0.2280 0.077 Uiso 1 1 calc R . .
H16C H 0.4762 0.4183 -0.2070 0.077 Uiso 1 1 calc R . .
N5 N 0.7779(4) 0.4783(4) -0.0934(7) 0.038(3) Uani 1 1 d DU . .
C17 C 0.7659(5) 0.5049(5) -0.1283(8) 0.041(3) Uani 1 1 d DU . .
N4 N 0.7209(4) 0.4737(4) -0.1570(7) 0.051(3) Uani 1 1 d DU . .
C19 C 0.7080(5) 0.4264(5) -0.1406(9) 0.050(4) Uani 1 1 d DU . .
H19 H 0.6777 0.3969 -0.1506 0.060 Uiso 1 1 calc R . .
C18 C 0.7456(5) 0.4279(4) -0.1073(8) 0.038(3) Uani 1 1 d DU . .
H18 H 0.7492 0.4002 -0.0959 0.046 Uiso 1 1 calc R . .
C20 C 0.7919(6) 0.5570(7) -0.1248(11) 0.052(5) Uani 1 1 d . . .
H20 H 0.7826 0.5780 -0.1450 0.062 Uiso 1 1 calc R . .
C21 C 0.8642(7) 0.6303(6) -0.0807(7) 0.066(5) Uani 1 1 d DU . .
H21 H 0.8997 0.6378 -0.0803 0.079 Uiso 1 1 calc R . .
C22 C 0.8524(5) 0.6433(6) -0.0231(8) 0.065(4) Uani 1 1 d DU . .
C23 C 0.8921(6) 0.6808(7) 0.0098(9) 0.073(4) Uani 1 1 d DU . .
H23 H 0.9257 0.6970 -0.0038 0.087 Uiso 1 1 calc R . .
C24 C 0.8790(7) 0.6933(7) 0.0657(9) 0.078(5) Uani 1 1 d DU . .
H24 H 0.9045 0.7183 0.0894 0.094 Uiso 1 1 calc R . .
C25 C 0.8295(7) 0.6690(7) 0.0848(10) 0.080(5) Uani 1 1 d DU . .
H25 H 0.8226 0.6717 0.1246 0.097 Uiso 1 1 calc R . .
C26 C 0.7899(7) 0.6407(8) 0.0469(10) 0.087(5) Uani 1 1 d DU . .
H26 H 0.7568 0.6340 0.0544 0.104 Uiso 1 1 calc R . .
C27 C 0.8028(6) 0.6218(7) -0.0059(9) 0.077(5) Uani 1 1 d DU . .
H27 H 0.7772 0.5952 -0.0278 0.093 Uiso 1 1 calc R . .
C28 C 0.8578(7) 0.6588(7) -0.1298(11) 0.066(6) Uani 1 1 d DU . .
H28A H 0.8664 0.6489 -0.1668 0.098 Uiso 1 1 calc R . .
H28B H 0.8800 0.6948 -0.1236 0.098 Uiso 1 1 calc R . .
H28C H 0.8230 0.6512 -0.1312 0.098 Uiso 1 1 calc R . .
C29 C 0.4418(7) 0.2554(7) 0.1606(13) 0.059(6) Uani 1 1 d . . .
H29A H 0.4329 0.2218 0.1757 0.071 Uiso 1 1 calc R . .
H29B H 0.4102 0.2561 0.1560 0.071 Uiso 1 1 calc R . .
C30 C 0.4740(6) 0.2948(6) 0.2076(10) 0.048(5) Uani 1 1 d . . .
H30A H 0.4539 0.2878 0.2436 0.058 Uiso 1 1 calc R . .
H30B H 0.5033 0.2910 0.2169 0.058 Uiso 1 1 calc R . .
C31 C 0.4925(6) 0.3490(6) 0.1886(11) 0.050(5) Uani 1 1 d . . .
H31A H 0.5079 0.3546 0.1495 0.059 Uiso 1 1 calc R . .
H31B H 0.4638 0.3547 0.1861 0.059 Uiso 1 1 calc R . .
C32 C 0.5298(8) 0.3850(7) 0.2306(14) 0.069(7) Uani 1 1 d . . .
H32A H 0.5179 0.3750 0.2711 0.083 Uiso 1 1 calc R . .
H32B H 0.5354 0.4191 0.2237 0.083 Uiso 1 1 calc R . .
C33 C 0.4539(5) 0.2826(5) 0.0604(7) 0.036(3) Uani 1 1 d DU . .
C34 C 0.5086(6) 0.2595(6) 0.0318(7) 0.046(3) Uani 1 1 d DU . .
H34 H 0.5327 0.2559 0.0097 0.055 Uiso 1 1 calc R . .
C35 C 0.4914(6) 0.2429(6) 0.0869(8) 0.051(4) Uani 1 1 d DU . .
H35 H 0.4993 0.2214 0.1085 0.061 Uiso 1 1 calc R . .
C36 C 0.4270(5) 0.3089(5) 0.0491(8) 0.034(4) Uani 1 1 d . . .
H36 H 0.4055 0.3105 0.0776 0.041 Uiso 1 1 calc R . .
C37 C 0.4127(5) 0.3637(5) -0.0115(9) 0.036(4) Uani 1 1 d . . .
H37 H 0.4042 0.3602 -0.0539 0.044 Uiso 1 1 calc R . .
C38 C 0.4517(5) 0.4184(5) 0.0000(9) 0.035(4) Uani 1 1 d . . .
C39 C 0.4831(5) 0.4329(5) 0.0465(9) 0.037(4) Uani 1 1 d . . .
H39 H 0.4794 0.4087 0.0748 0.044 Uiso 1 1 calc R . .
C40 C 0.5225(7) 0.4849(6) 0.0537(10) 0.049(5) Uani 1 1 d . . .
H40 H 0.5452 0.4953 0.0856 0.058 Uiso 1 1 calc R . .
C41 C 0.5250(6) 0.5179(6) 0.0125(11) 0.049(5) Uani 1 1 d . . .
H41 H 0.5502 0.5520 0.0168 0.059 Uiso 1 1 calc R . .
C42 C 0.4954(7) 0.5061(6) -0.0325(10) 0.049(5) Uani 1 1 d . . .
H42 H 0.4993 0.5304 -0.0606 0.058 Uiso 1 1 calc R . .
C43 C 0.4557(6) 0.4532(5) -0.0379(10) 0.041(5) Uani 1 1 d . . .
H43 H 0.4324 0.4437 -0.0691 0.049 Uiso 1 1 calc R . .
C44 C 0.3617(6) 0.3486(5) 0.0251(9) 0.040(4) Uani 1 1 d . . .
H44A H 0.3368 0.3135 0.0174 0.061 Uiso 1 1 calc R . .
H44B H 0.3483 0.3701 0.0129 0.061 Uiso 1 1 calc R . .
H44C H 0.3693 0.3532 0.0668 0.061 Uiso 1 1 calc R . .
C45 C 0.5964(5) 0.3601(5) 0.2559(7) 0.033(3) Uani 1 1 d DU . .
C46 C 0.6503(5) 0.3942(5) 0.1860(7) 0.039(3) Uani 1 1 d DU . .
H46 H 0.6782 0.4033 0.1611 0.047 Uiso 1 1 calc R . .
C47 C 0.6135(5) 0.4055(6) 0.1763(8) 0.052(4) Uani 1 1 d DU . .
H47 H 0.6118 0.4246 0.1448 0.063 Uiso 1 1 calc R . .
C48 C 0.5786(6) 0.3361(5) 0.3070(11) 0.047(5) Uani 1 1 d . . .
H48 H 0.5497 0.3336 0.3250 0.057 Uiso 1 1 calc R . .
C49 C 0.5865(7) 0.2806(6) 0.3794(9) 0.066(5) Uani 1 1 d DU . .
H49 H 0.6173 0.2859 0.4003 0.080 Uiso 1 1 calc R . .
C50 C 0.5584(8) 0.2252(6) 0.3669(8) 0.073(4) Uani 1 1 d DU . .
C51 C 0.5683(8) 0.1943(6) 0.4036(10) 0.076(5) Uani 1 1 d DU . .
H51 H 0.5876 0.2070 0.4381 0.091 Uiso 1 1 calc R . .
C52 C 0.5475(9) 0.1417(6) 0.3859(11) 0.086(5) Uani 1 1 d DU . .
H52 H 0.5561 0.1204 0.4065 0.103 Uiso 1 1 calc R . .
C53 C 0.5151(9) 0.1238(7) 0.3389(10) 0.080(5) Uani 1 1 d DU . .
H53 H 0.4959 0.0886 0.3330 0.096 Uiso 1 1 calc R . .
C54 C 0.5094(8) 0.1551(6) 0.2997(10) 0.078(5) Uani 1 1 d DU . .
H54 H 0.4899 0.1420 0.2653 0.093 Uiso 1 1 calc R . .
C55 C 0.5344(7) 0.2092(5) 0.3132(9) 0.063(4) Uani 1 1 d DU . .
H55 H 0.5342 0.2324 0.2861 0.076 Uiso 1 1 calc R . .
C56 C 0.5544(10) 0.2842(9) 0.4276(14) 0.088(7) Uani 1 1 d DU . .
H56A H 0.5688 0.3192 0.4398 0.132 Uiso 1 1 calc R . .
H56B H 0.5534 0.2639 0.4609 0.132 Uiso 1 1 calc R . .
H56C H 0.5203 0.2718 0.4130 0.132 Uiso 1 1 calc R . .
Fe1 Fe 0.47902(7) 0.31892(7) -0.05117(15) 0.0349(6) Uani 1 1 d . . .
Fe2 Fe 0.6667 0.3333 0.2830(2) 0.0440(12) Uani 1 3 d S . .
N3 N 0.4843(4) 0.3660(5) -0.1179(9) 0.047(4) Uani 1 1 d . . .
N6 N 0.8293(4) 0.5728(4) -0.0914(7) 0.035(3) Uani 1 1 d . . .
N7 N 0.4622(5) 0.2604(4) 0.1071(6) 0.040(3) Uani 1 1 d DU . .
N8 N 0.4813(4) 0.2831(4) 0.0162(6) 0.040(3) Uani 1 1 d DU . .
N9 N 0.4328(4) 0.3290(4) 0.0022(6) 0.028(3) Uani 1 1 d . . .
N10 N 0.5793(4) 0.3840(4) 0.2207(7) 0.043(3) Uani 1 1 d DU . .
N11 N 0.6412(4) 0.3676(4) 0.2370(6) 0.033(3) Uani 1 1 d DU . .
N12 N 0.6056(5) 0.3147(5) 0.3319(8) 0.044(4) Uani 1 1 d . . .
Cl1 Cl 0.0000 0.0000 0.7005(4) 0.0390(16) Uani 1 3 d SDU . .
O1 O 0.0000 0.0000 0.6349(8) 0.061(5) Uiso 1 3 d SDU . .
O2 O 0.0124(8) 0.0499(4) 0.7196(9) 0.131(6) Uiso 1 1 d DU . .
Cl2 Cl 0.6667 0.3333 0.7094(4) 0.0506(19) Uani 1 3 d SDU . .
O3 O 0.6667 0.3333 0.6445(9) 0.077(10) Uiso 0.140(10) 1 d PDU A 1
O4 O 0.6163(5) 0.2969(9) 0.7297(11) 0.076(8) Uiso 0.42(3) 1 d PDU A 1
O3' O 0.6667 0.3333 0.7746(8) 0.072(9) Uiso 0.193(10) 1 d PDU A 2
O4' O 0.6198(4) 0.2906(5) 0.6898(9) 0.058(6) Uiso 0.58(3) 1 d PDU A 2
Cl3 Cl 0.3394(2) 0.30564(18) 0.2023(3) 0.0739(17) Uani 1 1 d DU . .
O5 O 0.3586(6) 0.2846(6) 0.2464(8) 0.113(6) Uiso 1 1 d DU . .
O6 O 0.3366(6) 0.2813(6) 0.1454(7) 0.101(5) Uiso 1 1 d DU . .
O7 O 0.2879(5) 0.2917(6) 0.2198(9) 0.102(5) Uiso 1 1 d DU . .
O8 O 0.3719(6) 0.3586(5) 0.1963(11) 0.137(7) Uiso 1 1 d DU . .
Cl4 Cl 0.4453(2) 0.1007(2) 0.1435(5) 0.101(2) Uani 1 1 d DU . .
O9 O 0.4747(6) 0.0825(7) 0.1730(10) 0.119(6) Uiso 1 1 d DU . .
O10 O 0.4750(8) 0.1317(8) 0.0922(9) 0.154(7) Uiso 1 1 d DU . .
O11 O 0.3961(6) 0.0647(7) 0.1294(13) 0.184(9) Uiso 1 1 d DU . .
O12 O 0.4453(9) 0.1407(8) 0.1843(11) 0.174(8) Uiso 1 1 d DU . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.50(2) . ?
C1 C2 1.515(17) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.569(18) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.528(17) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N4 1.45(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
N1 C7 1.345(17) . ?
N1 C5 1.385(14) . ?
C5 N2 1.313(14) . ?
C5 C8 1.44(2) . ?
N2 C6 1.399(15) . ?
N2 Fe1 1.905(11) . ?
C6 C7 1.364(16) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 N3 1.319(18) . ?
C8 H8 0.9500 . ?
C9 N3 1.46(2) . ?
C9 C10 1.516(16) . ?
C9 C16 1.541(16) . ?
C9 H9 1.0000 . ?
C10 C15 1.383(14) . ?
C10 C11 1.400(13) . ?
C11 C12 1.460(18) . ?
C11 H11 0.9500 . ?
C12 C13 1.396(15) . ?
C12 H12 0.9500 . ?
C13 C14 1.390(14) . ?
C13 H13 0.9500 . ?
C14 C15 1.445(19) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
N5 C17 1.323(15) . ?
N5 C18 1.401(14) . ?
N5 Fe1 1.951(11) 3_665 ?
C17 C20 1.39(2) . ?
C17 N4 1.397(15) . ?
N4 C19 1.360(16) . ?
C19 C18 1.369(17) . ?
C19 H19 0.9500 . ?
C18 H18 0.9500 . ?
C20 N6 1.26(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.479(16) . ?
C21 C28 1.501(17) . ?
C21 N6 1.56(2) . ?
C21 H21 1.0000 . ?
C22 C27 1.385(14) . ?
C22 C23 1.410(14) . ?
C23 C24 1.453(19) . ?
C23 H23 0.9500 . ?
C24 C25 1.393(15) . ?
C24 H24 0.9500 . ?
C25 C26 1.393(16) . ?
C25 H25 0.9500 . ?
C26 C27 1.480(19) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 N7 1.35(3) . ?
C29 C30 1.55(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.53(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.48(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 N10 1.55(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 N8 1.316(15) . ?
C33 N7 1.363(15) . ?
C33 C36 1.44(2) . ?
C34 C35 1.366(18) . ?
C34 N8 1.407(15) . ?
C34 H34 0.9500 . ?
C35 N7 1.342(16) . ?
C35 H35 0.9500 . ?
C36 N9 1.21(2) . ?
C36 H36 0.9500 . ?
C37 N9 1.511(19) . ?
C37 C38 1.527(18) . ?
C37 C44 1.63(2) . ?
C37 H37 1.0000 . ?
C38 C43 1.34(2) . ?
C38 C39 1.36(3) . ?
C39 C40 1.46(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.36(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.30(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.47(2) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C48 1.35(3) . ?
C45 N11 1.351(14) . ?
C45 N10 1.366(15) . ?
C46 C47 1.361(16) . ?
C46 N11 1.374(15) . ?
C46 H46 0.9500 . ?
C47 N10 1.376(16) . ?
C47 H47 0.9500 . ?
C48 N12 1.42(2) . ?
C48 H48 0.9500 . ?
C49 N12 1.42(3) . ?
C49 C50 1.507(15) . ?
C49 C56 1.524(18) . ?
C49 H49 1.0000 . ?
C50 C55 1.393(15) . ?
C50 C51 1.413(15) . ?
C51 C52 1.471(18) . ?
C51 H51 0.9500 . ?
C52 C53 1.383(15) . ?
C52 H52 0.9500 . ?
C53 C54 1.392(15) . ?
C53 H53 0.9500 . ?
C54 C55 1.479(18) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
Fe1 N8 1.921(13) . ?
Fe1 N5 1.951(11) 2_655 ?
Fe1 N6 2.009(14) 2_655 ?
Fe1 N9 2.017(13) . ?
Fe1 N3 2.06(2) . ?
Fe2 N11 1.917(12) 3_665 ?
Fe2 N11 1.917(12) 2_655 ?
Fe2 N11 1.917(12) . ?
Fe2 N12 2.013(15) . ?
Fe2 N12 2.013(15) 2_655 ?
Fe2 N12 2.013(15) 3_665 ?
N6 Fe1 2.009(14) 3_665 ?
Cl1 O2 1.453(10) . ?
Cl1 O2 1.453(10) 2 ?
Cl1 O2 1.453(10) 3 ?
Cl1 O1 1.505(16) . ?
Cl2 O4' 1.457(10) 3_665 ?
Cl2 O4' 1.457(10) 2_655 ?
Cl2 O4' 1.457(10) . ?
Cl2 O4 1.463(10) 2_655 ?
Cl2 O4 1.463(10) . ?
Cl2 O4 1.463(10) 3_665 ?
Cl2 O3 1.490(19) . ?
Cl2 O3' 1.495(18) . ?
Cl3 O8 1.434(12) . ?
Cl3 O5 1.476(13) . ?
Cl3 O7 1.477(12) . ?
Cl3 O6 1.487(14) . ?
Cl4 O11 1.398(13) . ?
Cl4 O9 1.451(13) . ?
Cl4 O10 1.504(15) . ?
Cl4 O12 1.547(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 113.7(15) . . ?
N1 C1 H1A 108.8 . . ?
C2 C1 H1A 108.8 . . ?
N1 C1 H1B 108.8 . . ?
C2 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
C1 C2 C3 115.4(14) . . ?
C1 C2 H2A 108.4 . . ?
C3 C2 H2A 108.4 . . ?
C1 C2 H2B 108.4 . . ?
C3 C2 H2B 108.4 . . ?
H2A C2 H2B 107.5 . . ?
C4 C3 C2 111.9(14) . . ?
C4 C3 H3A 109.2 . . ?
C2 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
C2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
N4 C4 C3 111.8(18) . . ?
N4 C4 H4A 109.3 . . ?
C3 C4 H4A 109.3 . . ?
N4 C4 H4B 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 107.9 . . ?
C7 N1 C5 103.1(10) . . ?
C7 N1 C1 128.8(14) . . ?
C5 N1 C1 124.8(15) . . ?
N2 C5 N1 112.5(11) . . ?
N2 C5 C8 117.9(10) . . ?
N1 C5 C8 129.5(11) . . ?
C5 N2 C6 105.8(10) . . ?
C5 N2 Fe1 115.4(9) . . ?
C6 N2 Fe1 138.3(9) . . ?
C7 C6 N2 106.2(12) . . ?
C7 C6 H6 126.9 . . ?
N2 C6 H6 126.9 . . ?
N1 C7 C6 111.1(13) . . ?
N1 C7 H7 124.4 . . ?
C6 C7 H7 124.4 . . ?
N3 C8 C5 113.2(15) . . ?
N3 C8 H8 123.4 . . ?
C5 C8 H8 123.4 . . ?
N3 C9 C10 107.4(12) . . ?
N3 C9 C16 111.8(14) . . ?
C10 C9 C16 111.0(16) . . ?
N3 C9 H9 108.9 . . ?
C10 C9 H9 108.9 . . ?
C16 C9 H9 108.9 . . ?
C15 C10 C11 124.3(13) . . ?
C15 C10 C9 114.8(12) . . ?
C11 C10 C9 120.6(13) . . ?
C10 C11 C12 116.9(12) . . ?
C10 C11 H11 121.5 . . ?
C12 C11 H11 121.5 . . ?
C13 C12 C11 118.2(13) . . ?
C13 C12 H12 120.9 . . ?
C11 C12 H12 120.9 . . ?
C14 C13 C12 122.0(14) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C13 C14 C15 119.0(14) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C10 C15 C14 117.6(13) . . ?
C10 C15 H15 121.2 . . ?
C14 C15 H15 121.2 . . ?
C9 C16 H16A 109.5 . . ?
C9 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C9 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 N5 C18 106.7(11) . . ?
C17 N5 Fe1 111.4(8) . 3_665 ?
C18 N5 Fe1 140.7(9) . 3_665 ?
N5 C17 C20 120.2(14) . . ?
N5 C17 N4 110.4(11) . . ?
C20 C17 N4 128.3(14) . . ?
C19 N4 C17 105.3(12) . . ?
C19 N4 C4 125.6(12) . . ?
C17 N4 C4 128.7(12) . . ?
N4 C19 C18 109.3(12) . . ?
N4 C19 H19 125.3 . . ?
C18 C19 H19 125.3 . . ?
C19 C18 N5 106.4(11) . . ?
C19 C18 H18 126.8 . . ?
N5 C18 H18 126.8 . . ?
N6 C20 C17 111.5(17) . . ?
N6 C20 H20 124.3 . . ?
C17 C20 H20 124.3 . . ?
C22 C21 C28 113.0(15) . . ?
C22 C21 N6 108.9(13) . . ?
C28 C21 N6 109.1(14) . . ?
C22 C21 H21 108.6 . . ?
C28 C21 H21 108.6 . . ?
N6 C21 H21 108.6 . . ?
C27 C22 C23 122.6(15) . . ?
C27 C22 C21 119.2(12) . . ?
C23 C22 C21 118.0(12) . . ?
C22 C23 C24 116.5(14) . . ?
C22 C23 H23 121.8 . . ?
C24 C23 H23 121.8 . . ?
C25 C24 C23 120.7(15) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C24 C25 C26 121.4(18) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C25 C26 C27 115.7(14) . . ?
C25 C26 H26 122.2 . . ?
C27 C26 H26 122.2 . . ?
C22 C27 C26 119.5(14) . . ?
C22 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C21 C28 H28A 109.5 . . ?
C21 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C21 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N7 C29 C30 117.5(17) . . ?
N7 C29 H29A 107.9 . . ?
C30 C29 H29A 107.9 . . ?
N7 C29 H29B 107.9 . . ?
C30 C29 H29B 107.9 . . ?
H29A C29 H29B 107.2 . . ?
C31 C30 C29 113.5(19) . . ?
C31 C30 H30A 108.9 . . ?
C29 C30 H30A 108.9 . . ?
C31 C30 H30B 108.9 . . ?
C29 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
C32 C31 C30 111.0(19) . . ?
C32 C31 H31A 109.4 . . ?
C30 C31 H31A 109.4 . . ?
C32 C31 H31B 109.4 . . ?
C30 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C31 C32 N10 107.0(17) . . ?
C31 C32 H32A 110.3 . . ?
N10 C32 H32A 110.3 . . ?
C31 C32 H32B 110.3 . . ?
N10 C32 H32B 110.3 . . ?
H32A C32 H32B 108.6 . . ?
N8 C33 N7 109.3(11) . . ?
N8 C33 C36 113.6(13) . . ?
N7 C33 C36 136.9(14) . . ?
C35 C34 N8 102.1(11) . . ?
C35 C34 H34 128.9 . . ?
N8 C34 H34 128.9 . . ?
N7 C35 C34 112.3(13) . . ?
N7 C35 H35 123.8 . . ?
C34 C35 H35 123.8 . . ?
N9 C36 C33 118.0(14) . . ?
N9 C36 H36 121.0 . . ?
C33 C36 H36 121.0 . . ?
N9 C37 C38 111.8(12) . . ?
N9 C37 C44 111.6(12) . . ?
C38 C37 C44 109.8(13) . . ?
N9 C37 H37 107.8 . . ?
C38 C37 H37 107.8 . . ?
C44 C37 H37 107.8 . . ?
C43 C38 C39 118.9(14) . . ?
C43 C38 C37 118.7(17) . . ?
C39 C38 C37 122.5(15) . . ?
C38 C39 C40 121.0(16) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 H39 119.5 . . ?
C41 C40 C39 116.6(18) . . ?
C41 C40 H40 121.7 . . ?
C39 C40 H40 121.7 . . ?
C42 C41 C40 124.8(16) . . ?
C42 C41 H41 117.6 . . ?
C40 C41 H41 117.6 . . ?
C41 C42 C43 117.0(17) . . ?
C41 C42 H42 121.5 . . ?
C43 C42 H42 121.5 . . ?
C38 C43 C42 121.6(18) . . ?
C38 C43 H43 119.2 . . ?
C42 C43 H43 119.2 . . ?
C37 C44 H44A 109.5 . . ?
C37 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C37 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C48 C45 N11 118.4(12) . . ?
C48 C45 N10 130.4(12) . . ?
N11 C45 N10 110.8(12) . . ?
C47 C46 N11 110.1(11) . . ?
C47 C46 H46 125.0 . . ?
N11 C46 H46 125.0 . . ?
C46 C47 N10 107.0(13) . . ?
C46 C47 H47 126.5 . . ?
N10 C47 H47 126.5 . . ?
C45 C48 N12 115.7(14) . . ?
C45 C48 H48 122.2 . . ?
N12 C48 H48 122.2 . . ?
N12 C49 C50 118.9(15) . . ?
N12 C49 C56 123.1(16) . . ?
C50 C49 C56 101.1(17) . . ?
N12 C49 H49 103.8 . . ?
C50 C49 H49 103.8 . . ?
C56 C49 H49 103.8 . . ?
C55 C50 C51 122.8(14) . . ?
C55 C50 C49 118.2(12) . . ?
C51 C50 C49 117.1(12) . . ?
C50 C51 C52 117.1(14) . . ?
C50 C51 H51 121.4 . . ?
C52 C51 H51 121.4 . . ?
C53 C52 C51 119.0(15) . . ?
C53 C52 H52 120.5 . . ?
C51 C52 H52 120.5 . . ?
C52 C53 C54 122.9(16) . . ?
C52 C53 H53 118.6 . . ?
C54 C53 H53 118.6 . . ?
C53 C54 C55 118.0(14) . . ?
C53 C54 H54 121.0 . . ?
C55 C54 H54 121.0 . . ?
C50 C55 C54 118.1(13) . . ?
C50 C55 H55 121.0 . . ?
C54 C55 H55 121.0 . . ?
C49 C56 H56A 109.5 . . ?
C49 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C49 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N2 Fe1 N8 91.3(5) . . ?
N2 Fe1 N5 90.7(5) . 2_655 ?
N8 Fe1 N5 90.0(6) . 2_655 ?
N2 Fe1 N6 168.9(6) . 2_655 ?
N8 Fe1 N6 93.4(6) . 2_655 ?
N5 Fe1 N6 79.3(5) 2_655 2_655 ?
N2 Fe1 N9 92.6(5) . . ?
N8 Fe1 N9 80.3(5) . . ?
N5 Fe1 N9 169.9(6) 2_655 . ?
N6 Fe1 N9 98.1(5) 2_655 . ?
N2 Fe1 N3 80.8(5) . . ?
N8 Fe1 N3 172.1(6) . . ?
N5 Fe1 N3 91.1(6) 2_655 . ?
N6 Fe1 N3 94.6(6) 2_655 . ?
N9 Fe1 N3 98.9(5) . . ?
N11 Fe2 N11 92.5(5) 3_665 2_655 ?
N11 Fe2 N11 92.5(5) 3_665 . ?
N11 Fe2 N11 92.5(5) 2_655 . ?
N11 Fe2 N12 173.5(5) 3_665 . ?
N11 Fe2 N12 92.6(6) 2_655 . ?
N11 Fe2 N12 83.2(5) . . ?
N11 Fe2 N12 92.6(6) 3_665 2_655 ?
N11 Fe2 N12 83.2(5) 2_655 2_655 ?
N11 Fe2 N12 173.5(5) . 2_655 ?
N12 Fe2 N12 92.0(7) . 2_655 ?
N11 Fe2 N12 83.2(5) 3_665 3_665 ?
N11 Fe2 N12 173.5(5) 2_655 3_665 ?
N11 Fe2 N12 92.6(6) . 3_665 ?
N12 Fe2 N12 92.0(7) . 3_665 ?
N12 Fe2 N12 92.0(7) 2_655 3_665 ?
C8 N3 C9 125.2(18) . . ?
C8 N3 Fe1 112.4(14) . . ?
C9 N3 Fe1 122.3(10) . . ?
C20 N6 C21 120.7(14) . . ?
C20 N6 Fe1 117.0(12) . 3_665 ?
C21 N6 Fe1 122.3(10) . 3_665 ?
C35 N7 C29 129.4(15) . . ?
C35 N7 C33 105.3(12) . . ?
C29 N7 C33 125.1(14) . . ?
C33 N8 C34 110.1(12) . . ?
C33 N8 Fe1 114.8(9) . . ?
C34 N8 Fe1 134.9(9) . . ?
C36 N9 C37 122.6(15) . . ?
C36 N9 Fe1 113.3(10) . . ?
C37 N9 Fe1 123.6(11) . . ?
C45 N10 C47 106.6(11) . . ?
C45 N10 C32 124.9(15) . . ?
C47 N10 C32 128.4(15) . . ?
C45 N11 C46 105.2(10) . . ?
C45 N11 Fe2 113.1(9) . . ?
C46 N11 Fe2 141.2(9) . . ?
C48 N12 C49 122.2(14) . . ?
C48 N12 Fe2 109.0(13) . . ?
C49 N12 Fe2 128.3(11) . . ?
O2 Cl1 O2 111.4(8) . 2 ?
O2 Cl1 O2 111.4(8) . 3 ?
O2 Cl1 O2 111.4(8) 2 3 ?
O2 Cl1 O1 107.5(8) . . ?
O2 Cl1 O1 107.5(8) 2 . ?
O2 Cl1 O1 107.5(8) 3 . ?
O4' Cl2 O4' 110.9(8) 3_665 2_655 ?
O4' Cl2 O4' 110.9(8) 3_665 . ?
O4' Cl2 O4' 110.9(8) 2_655 . ?
O4' Cl2 O4 133.6(17) 3_665 2_655 ?
O4' Cl2 O4 38.1(12) 2_655 2_655 ?
O4' Cl2 O4 113.1(17) . 2_655 ?
O4' Cl2 O4 113.1(17) 3_665 . ?
O4' Cl2 O4 133.6(17) 2_655 . ?
O4' Cl2 O4 38.1(12) . . ?
O4 Cl2 O4 110.4(9) 2_655 . ?
O4' Cl2 O4 38.1(12) 3_665 3_665 ?
O4' Cl2 O4 113.1(17) 2_655 3_665 ?
O4' Cl2 O4 133.6(17) . 3_665 ?
O4 Cl2 O4 110.4(9) 2_655 3_665 ?
O4 Cl2 O4 110.4(9) . 3_665 ?
O4' Cl2 O3 72.0(8) 3_665 . ?
O4' Cl2 O3 72.0(8) 2_655 . ?
O4' Cl2 O3 72.0(8) . . ?
O4 Cl2 O3 108.5(9) 2_655 . ?
O4 Cl2 O3 108.5(9) . . ?
O4 Cl2 O3 108.5(9) 3_665 . ?
O4' Cl2 O3' 108.0(8) 3_665 . ?
O4' Cl2 O3' 108.0(8) 2_655 . ?
O4' Cl2 O3' 108.0(8) . . ?
O4 Cl2 O3' 71.5(9) 2_655 . ?
O4 Cl2 O3' 71.5(9) . . ?
O4 Cl2 O3' 71.5(9) 3_665 . ?
O8 Cl3 O5 111.2(10) . . ?
O8 Cl3 O7 113.2(9) . . ?
O5 Cl3 O7 107.2(10) . . ?
O8 Cl3 O6 108.7(10) . . ?
O5 Cl3 O6 108.5(8) . . ?
O7 Cl3 O6 108.0(9) . . ?
O11 Cl4 O9 116.1(10) . . ?
O11 Cl4 O10 113.5(13) . . ?
O9 Cl4 O10 108.2(9) . . ?
O11 Cl4 O12 109.9(10) . . ?
O9 Cl4 O12 105.9(11) . . ?
O10 Cl4 O12 102.1(9) . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.007 -0.005 0.216 7934 1313 ' '
_platon_squeeze_details          
;
;

_diffrn_measured_fraction_theta_max 0.776
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.776
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.113
_database_code_depnum_ccdc_archive 'CCDC 1025014'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2R

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C180 H216 Fe4 N36 O12, 8(Cl O4), 2(C4 H10 O), 11.59(C2 H3 N), H2 O'
_chemical_formula_sum            'C211.17 H272.75 Cl8 Fe4 N47.58 O47'
_chemical_formula_weight         4736.68
_chemical_absolute_configuration rmad

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'

_symmetry_cell_setting           Triclinic'
_symmetry_space_group_name_H-M   P1
_symmetry_space_group_name_Hall  P1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   19.6065(9)
_cell_length_b                   19.7357(8)
_cell_length_c                   20.2252(9)
_cell_angle_alpha                116.6207(11)
_cell_angle_beta                 115.5608(12)
_cell_angle_gamma                94.4565(13)
_cell_volume                     5944.6(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9903
_cell_measurement_theta_min      2.99
_cell_measurement_theta_max      24.88

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2489
_exptl_absorpt_coefficient_mu    0.411
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8936
_exptl_absorpt_correction_T_max  0.9523
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal monochromator'
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51620
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0865
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.99
_diffrn_reflns_theta_max         25.08
_reflns_number_total             33456
_reflns_number_gt                22953
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1245P)²+4.8930P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.036(17)
_refine_ls_number_reflns         33456
_refine_ls_number_parameters     2652
_refine_ls_number_restraints     579
_refine_ls_R_factor_all          0.1278
_refine_ls_R_factor_gt           0.0832
_refine_ls_wR_factor_ref         0.2337
_refine_ls_wR_factor_gt          0.2055
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N48 N 0.681(3) 0.046(3) 0.719(3) 0.209(16) Uiso 0.561(14) 1 d PDU A 11
C215 C 0.643(3) 0.075(3) 0.684(3) 0.179(13) Uiso 0.561(14) 1 d PDU A 11
C216 C 0.597(3) 0.086(3) 0.612(4) 0.220(15) Uiso 0.561(14) 1 d PDU A 11
H21C H 0.5940 0.1387 0.6340 0.263 Uiso 0.561(14) 1 d PR A 11
H21D H 0.5436 0.0482 0.5755 0.263 Uiso 0.561(14) 1 d PR A 11
H21B H 0.6196 0.0779 0.5759 0.263 Uiso 0.561(14) 1 d PR A 11
N48' N 0.7041(14) 1.0131(13) 0.7563(13) 0.068(6) Uiso 0.439(14) 1 d PDU A 12
C315 C 0.693(3) 1.013(3) 0.6938(19) 0.116(11) Uiso 0.439(14) 1 d PDU A 12
C316 C 0.655(2) 0.976(2) 0.5997(16) 0.108(11) Uiso 0.439(14) 1 d PDU A 12
H31C H 0.6803 1.0124 0.5890 0.163 Uiso 0.439(14) 1 calc PR A 12
H31D H 0.5978 0.9682 0.5733 0.163 Uiso 0.439(14) 1 calc PR A 12
H31E H 0.6634 0.9245 0.5740 0.163 Uiso 0.439(14) 1 calc PR A 12
N46 N 0.6299(11) 0.0308(12) 0.3941(12) 0.067(5) Uiso 0.585(16) 1 d PDU B 13
C211 C 0.5833(13) 0.0239(13) 0.4124(14) 0.072(6) Uiso 0.585(16) 1 d PDU B 13
C212 C 0.5340(18) 0.026(2) 0.449(2) 0.128(10) Uiso 0.585(16) 1 d PDU B 13
H21E H 0.4831 -0.0188 0.4057 0.192 Uiso 0.585(16) 1 calc PR B 13
H21F H 0.5234 0.0771 0.4675 0.192 Uiso 0.585(16) 1 calc PR B 13
H21G H 0.5621 0.0212 0.4996 0.192 Uiso 0.585(16) 1 calc PR B 13
N47 N 0.566(2) 0.231(2) 0.516(2) 0.161(11) Uiso 0.585(16) 1 d PDU B 13
C213 C 0.5947(18) 0.2237(19) 0.4745(19) 0.108(9) Uiso 0.585(16) 1 d PDU B 13
C214 C 0.6330(19) 0.219(2) 0.428(2) 0.089(8) Uiso 0.585(16) 1 d PDU B 13
H21M H 0.6442 0.2664 0.4259 0.107 Uiso 0.585(16) 1 d PR B 13
H21K H 0.5965 0.1721 0.3710 0.107 Uiso 0.585(16) 1 d PR B 13
H21L H 0.6804 0.2065 0.4523 0.107 Uiso 0.585(16) 1 d PR B 13
N46' N 0.6508(19) 0.0638(17) 0.3939(19) 0.087(8) Uiso 0.415(16) 1 d PDU B 14
C311 C 0.6485(19) 0.1272(16) 0.411(2) 0.071(8) Uiso 0.415(16) 1 d PDU B 14
C312 C 0.652(3) 0.206(2) 0.423(3) 0.091(10) Uiso 0.415(16) 1 d PDU B 14
H31F H 0.6107 0.2224 0.4362 0.136 Uiso 0.415(16) 1 calc PR B 14
H31G H 0.6412 0.2035 0.3701 0.136 Uiso 0.415(16) 1 calc PR B 14
H31H H 0.7048 0.2452 0.4716 0.136 Uiso 0.415(16) 1 calc PR B 14
C82 C 1.0295(9) 1.1902(8) 0.5522(12) 0.049(4) Uiso 0.458(10) 1 d PDU C 1
H82 H 1.0043 1.2043 0.5075 0.059 Uiso 0.458(10) 1 calc PR C 1
C83 C 0.8634(12) 1.1805(12) 0.6339(11) 0.063(4) Uiso 0.458(10) 1 d PDU C 1
C84 C 0.8576(14) 1.2245(13) 0.5936(12) 0.059(4) Uiso 0.458(10) 1 d PDU C 1
H84A H 0.8195 1.2512 0.5833 0.070 Uiso 0.458(10) 1 calc PR C 1
C85 C 0.9159(11) 1.2232(12) 0.5710(13) 0.053(3) Uiso 0.458(10) 1 d PDU C 1
H85A H 0.9164 1.2528 0.5448 0.063 Uiso 0.458(10) 1 calc PR C 1
C86 C 0.9718(9) 1.1861(11) 0.5808(11) 0.042(4) Uiso 0.458(10) 1 d PDU C 1
C87 C 0.9726(12) 1.1448(12) 0.6210(12) 0.045(4) Uiso 0.458(10) 1 d PDU C 1
H87A H 1.0102 1.1175 0.6299 0.054 Uiso 0.458(10) 1 calc PR C 1
C88 C 0.9185(11) 1.1427(13) 0.6491(13) 0.054(4) Uiso 0.458(10) 1 d PDU C 1
H88A H 0.9203 1.1154 0.6781 0.064 Uiso 0.458(10) 1 calc PR C 1
O6 O 0.8075(11) 1.1765(11) 0.6594(11) 0.084(5) Uiso 0.458(10) 1 d PDU C 1
C89 C 0.814(3) 1.139(3) 0.707(3) 0.155(14) Uiso 0.458(10) 1 d PDU C 1
H89A H 0.7720 1.1424 0.7212 0.233 Uiso 0.458(10) 1 calc PR C 1
H89B H 0.8667 1.1658 0.7601 0.233 Uiso 0.458(10) 1 calc PR C 1
H89C H 0.8069 1.0820 0.6710 0.233 Uiso 0.458(10) 1 calc PR C 1
C90 C 1.1078(10) 1.2608(9) 0.6256(13) 0.048(5) Uiso 0.458(10) 1 d PDU C 1
H90A H 1.0954 1.3095 0.6522 0.072 Uiso 0.458(10) 1 calc PR C 1
H90B H 1.1397 1.2693 0.6020 0.072 Uiso 0.458(10) 1 calc PR C 1
H90C H 1.1383 1.2486 0.6695 0.072 Uiso 0.458(10) 1 calc PR C 1
C82' C 1.0298(8) 1.1912(7) 0.5304(10) 0.046(4) Uiso 0.542(10) 1 d PDU C 2
H82A H 1.0059 1.1933 0.4768 0.055 Uiso 0.542(10) 1 calc PR C 2
C83' C 0.8592(9) 1.2129(11) 0.6118(9) 0.058(4) Uiso 0.542(10) 1 d PDU C 2
C84' C 0.8721(11) 1.2528(11) 0.5728(10) 0.060(4) Uiso 0.542(10) 1 d PDU C 2
H84B H 0.8410 1.2855 0.5625 0.072 Uiso 0.542(10) 1 calc PR C 2
C85' C 0.9253(9) 1.2457(10) 0.5511(11) 0.051(4) Uiso 0.542(10) 1 d PDU C 2
H85B H 0.9336 1.2757 0.5278 0.062 Uiso 0.542(10) 1 calc PR C 2
C86' C 0.9694(8) 1.1983(9) 0.5594(10) 0.043(3) Uiso 0.542(10) 1 d PDU C 2
C87' C 0.9589(10) 1.1604(11) 0.5968(11) 0.044(3) Uiso 0.542(10) 1 d PDU C 2
H87B H 0.9899 1.1271 0.6049 0.052 Uiso 0.542(10) 1 calc PR C 2
C88' C 0.9024(10) 1.1680(11) 0.6257(12) 0.055(3) Uiso 0.542(10) 1 d PDU C 2
H88B H 0.8969 1.1417 0.6534 0.066 Uiso 0.542(10) 1 calc PR C 2
O6' O 0.8001(8) 1.2253(8) 0.6316(9) 0.075(4) Uiso 0.542(10) 1 d PDU C 2
C89' C 0.7616(17) 1.1745(15) 0.6452(18) 0.087(7) Uiso 0.542(10) 1 d PDU C 2
H89D H 0.7230 1.1957 0.6594 0.131 Uiso 0.542(10) 1 calc PR C 2
H89E H 0.8015 1.1716 0.6932 0.131 Uiso 0.542(10) 1 calc PR C 2
H89F H 0.7333 1.1205 0.5924 0.131 Uiso 0.542(10) 1 calc PR C 2
C90' C 1.1066(9) 1.2642(7) 0.5992(11) 0.041(4) Uiso 0.542(10) 1 d PDU C 2
H90D H 1.1460 1.2585 0.5813 0.061 Uiso 0.542(10) 1 calc PR C 2
H90E H 1.1286 1.2676 0.6547 0.061 Uiso 0.542(10) 1 calc PR C 2
H90F H 1.0944 1.3132 0.6058 0.061 Uiso 0.542(10) 1 calc PR C 2
C1 C 0.9759(5) 0.5631(6) 0.6538(6) 0.042(2) Uani 1 1 d . . .
H1A H 1.0072 0.5771 0.7145 0.051 Uiso 1 1 calc R . .
H1B H 0.9557 0.5037 0.6152 0.051 Uiso 1 1 calc R . .
C2 C 0.9053(5) 0.5939(5) 0.6407(6) 0.038(2) Uani 1 1 d . . .
H2A H 0.8703 0.5678 0.6522 0.046 Uiso 1 1 calc R . .
H2B H 0.8734 0.5780 0.5793 0.046 Uiso 1 1 calc R . .
C3 C 0.9301(5) 0.6853(5) 0.6990(5) 0.039(2) Uani 1 1 d . . .
H3A H 0.9633 0.7016 0.7604 0.046 Uiso 1 1 calc R . .
H3B H 0.9636 0.7116 0.6863 0.046 Uiso 1 1 calc R . .
C4 C 0.8599(5) 0.7146(5) 0.6873(5) 0.037(2) Uani 1 1 d . . .
H4A H 0.8229 0.6845 0.6938 0.045 Uiso 1 1 calc R . .
H4B H 0.8789 0.7724 0.7324 0.045 Uiso 1 1 calc R . .
C5 C 1.0953(5) 0.6654(5) 0.6920(5) 0.0348(19) Uani 1 1 d . . .
C6 C 1.0740(5) 0.6234(5) 0.5641(5) 0.0332(19) Uani 1 1 d . . .
H6A H 1.0793 0.6200 0.5183 0.040 Uiso 1 1 calc R . .
C7 C 1.0157(5) 0.5720(5) 0.5540(5) 0.0363(19) Uani 1 1 d . . .
H7A H 0.9737 0.5261 0.5009 0.044 Uiso 1 1 calc R . .
C8 C 1.1356(5) 0.7190(5) 0.7838(5) 0.0335(19) Uani 1 1 d . . .
H8A H 1.1182 0.7122 0.8183 0.040 Uiso 1 1 calc R . .
C9 C 1.2428(6) 0.8391(6) 0.9109(5) 0.047(2) Uani 1 1 d . . .
H9A H 1.3012 0.8517 0.9310 0.057 Uiso 1 1 calc R . .
C10 C 1.1960(7) 1.0623(7) 0.9679(8) 0.067(3) Uani 1 1 d . . .
C11 C 1.2733(7) 1.0626(7) 1.0154(8) 0.083(5) Uani 1 1 d . . .
H11A H 1.3164 1.1116 1.0614 0.100 Uiso 1 1 calc R . .
C12 C 1.2849(6) 0.9890(6) 0.9928(7) 0.062(3) Uani 1 1 d . . .
H12A H 1.3374 0.9889 1.0244 0.075 Uiso 1 1 calc R . .
C13 C 1.2250(6) 0.9159(6) 0.9275(5) 0.047(2) Uani 1 1 d . . .
C14 C 1.1477(6) 0.9176(6) 0.8847(6) 0.050(3) Uani 1 1 d . . .
H14A H 1.1036 0.8687 0.8424 0.061 Uiso 1 1 calc R . .
C15 C 1.1353(7) 0.9916(6) 0.9044(7) 0.055(3) Uani 1 1 d . . .
H15A H 1.0831 0.9921 0.8724 0.066 Uiso 1 1 calc R . .
C16 C 1.2448(10) 1.2045(7) 1.0399(13) 0.117(7) Uani 1 1 d . . .
H16A H 1.2257 1.2497 1.0433 0.176 Uiso 1 1 calc R . .
H16B H 1.2821 1.2019 1.0192 0.176 Uiso 1 1 calc R . .
H16C H 1.2726 1.2121 1.0976 0.176 Uiso 1 1 calc R . .
C17 C 1.2305(7) 0.8120(7) 0.9641(6) 0.063(3) Uani 1 1 d . . .
H17A H 1.2428 0.7622 0.9524 0.094 Uiso 1 1 calc R . .
H17B H 1.1745 0.8024 0.9490 0.094 Uiso 1 1 calc R . .
H17C H 1.2661 0.8537 1.0258 0.094 Uiso 1 1 calc R . .
C18 C 0.7528(4) 0.6404(5) 0.5297(5) 0.0292(17) Uani 1 1 d . . .
C19 C 0.7916(5) 0.7130(5) 0.4893(5) 0.0345(19) Uani 1 1 d . . .
H19A H 0.7948 0.7313 0.4542 0.041 Uiso 1 1 calc R . .
C20 C 0.8431(5) 0.7494(5) 0.5763(5) 0.0340(19) Uani 1 1 d . . .
H20A H 0.8881 0.7974 0.6129 0.041 Uiso 1 1 calc R . .
C21 C 0.7024(5) 0.5719(5) 0.5139(5) 0.0321(18) Uani 1 1 d . . .
H21A H 0.7094 0.5635 0.5588 0.038 Uiso 1 1 calc R . .
C22 C 0.5938(5) 0.4473(5) 0.4090(5) 0.0336(19) Uani 1 1 d . . .
H22A H 0.5376 0.4402 0.3683 0.040 Uiso 1 1 calc R . .
C23 C 0.6497(5) 0.2446(5) 0.2650(6) 0.041(2) Uani 1 1 d . . .
C24 C 0.7103(5) 0.3103(5) 0.3414(6) 0.038(2) Uani 1 1 d . . .
H24A H 0.7643 0.3116 0.3624 0.045 Uiso 1 1 calc R . .
C25 C 0.6929(5) 0.3745(5) 0.3880(5) 0.0340(19) Uani 1 1 d . . .
H25A H 0.7355 0.4198 0.4414 0.041 Uiso 1 1 calc R . .
C26 C 0.6144(5) 0.3751(5) 0.3590(5) 0.0349(19) Uani 1 1 d . . .
C27 C 0.5536(5) 0.3062(6) 0.2837(6) 0.043(2) Uani 1 1 d . . .
H27A H 0.4993 0.3029 0.2654 0.052 Uiso 1 1 calc R . .
C28 C 0.5702(6) 0.2413(5) 0.2342(6) 0.046(2) Uani 1 1 d . . .
H28A H 0.5281 0.1959 0.1806 0.056 Uiso 1 1 calc R . .
C29 C 0.6105(7) 0.1136(7) 0.1416(7) 0.072(4) Uani 1 1 d . . .
H29A H 0.6345 0.0757 0.1165 0.108 Uiso 1 1 calc R . .
H29B H 0.5782 0.1280 0.1004 0.108 Uiso 1 1 calc R . .
H29C H 0.5761 0.0884 0.1537 0.108 Uiso 1 1 calc R . .
C30 C 0.5940(6) 0.4447(6) 0.4829(6) 0.047(2) Uani 1 1 d . . .
H30A H 0.5812 0.4907 0.5152 0.070 Uiso 1 1 calc R . .
H30B H 0.6473 0.4471 0.5219 0.070 Uiso 1 1 calc R . .
H30C H 0.5538 0.3946 0.4594 0.070 Uiso 1 1 calc R . .
C31 C 1.3379(5) 0.6596(5) 0.5235(5) 0.039(2) Uani 1 1 d . . .
H31A H 1.3785 0.6537 0.5693 0.047 Uiso 1 1 calc R . .
H31B H 1.3663 0.6891 0.5089 0.047 Uiso 1 1 calc R . .
C32 C 1.2811(6) 0.5753(5) 0.4419(6) 0.040(2) Uani 1 1 d . . .
H32A H 1.2373 0.5815 0.3987 0.048 Uiso 1 1 calc R . .
H32B H 1.3115 0.5489 0.4156 0.048 Uiso 1 1 calc R . .
C33 C 1.2455(5) 0.5227(5) 0.4618(5) 0.041(2) Uani 1 1 d . . .
H33A H 1.2209 0.5523 0.4944 0.049 Uiso 1 1 calc R . .
H33B H 1.2891 0.5119 0.5001 0.049 Uiso 1 1 calc R . .
C34 C 1.1826(6) 0.4430(5) 0.3826(6) 0.044(2) Uani 1 1 d . . .
H34A H 1.2061 0.4142 0.3484 0.053 Uiso 1 1 calc R . .
H34B H 1.1668 0.4095 0.4017 0.053 Uiso 1 1 calc R . .
C35 C 1.2841(4) 0.7149(5) 0.6219(5) 0.0298(18) Uani 1 1 d . . .
C36 C 1.2100(5) 0.7732(5) 0.5674(5) 0.037(2) Uani 1 1 d . . .
H36A H 1.1742 0.8022 0.5573 0.045 Uiso 1 1 calc R . .
C37 C 1.2454(5) 0.7415(5) 0.5213(6) 0.039(2) Uani 1 1 d . . .
H37A H 1.2384 0.7442 0.4732 0.046 Uiso 1 1 calc R . .
C38 C 1.3167(5) 0.6877(4) 0.6812(5) 0.0310(18) Uani 1 1 d . . .
H38A H 1.3523 0.6577 0.6798 0.037 Uiso 1 1 calc R . .
C39 C 1.3212(5) 0.6800(5) 0.7975(5) 0.0348(19) Uani 1 1 d . . .
H39A H 1.3338 0.7263 0.8546 0.042 Uiso 1 1 calc R . .
C40 C 1.1285(5) 0.4909(5) 0.7273(6) 0.0369(19) Uani 1 1 d . . .
C41 C 1.1395(5) 0.4891(5) 0.6624(6) 0.037(2) Uani 1 1 d . . .
H41A H 1.1048 0.4464 0.6036 0.045 Uiso 1 1 calc R . .
C42 C 1.2002(5) 0.5489(5) 0.6841(5) 0.0308(17) Uani 1 1 d . . .
H42A H 1.2065 0.5475 0.6396 0.037 Uiso 1 1 calc R . .
C43 C 1.2536(5) 0.6123(5) 0.7705(5) 0.0342(19) Uani 1 1 d . . .
C44 C 1.2412(6) 0.6120(5) 0.8333(6) 0.044(2) Uani 1 1 d . . .
H44A H 1.2759 0.6548 0.8921 0.052 Uiso 1 1 calc R . .
C45 C 1.1804(6) 0.5521(6) 0.8141(6) 0.047(2) Uani 1 1 d . . .
H45A H 1.1744 0.5529 0.8586 0.057 Uiso 1 1 calc R . .
C46 C 1.0478(7) 0.4319(7) 0.7618(7) 0.066(3) Uani 1 1 d . . .
H46A H 0.9999 0.3861 0.7328 0.099 Uiso 1 1 calc R . .
H46B H 1.0387 0.4821 0.7913 0.099 Uiso 1 1 calc R . .
H46C H 1.0938 0.4281 0.8044 0.099 Uiso 1 1 calc R . .
C47 C 1.3963(5) 0.6593(7) 0.8133(7) 0.050(2) Uani 1 1 d . . .
H47A H 1.4386 0.7047 0.8310 0.075 Uiso 1 1 calc R . .
H47B H 1.3858 0.6117 0.7599 0.075 Uiso 1 1 calc R . .
H47C H 1.4135 0.6479 0.8594 0.075 Uiso 1 1 calc R . .
C48 C 1.0921(5) 0.4534(5) 0.2548(5) 0.0356(19) Uani 1 1 d . . .
C49 C 0.9975(5) 0.4770(5) 0.2798(5) 0.037(2) Uani 1 1 d . . .
H49A H 0.9498 0.4880 0.2750 0.044 Uiso 1 1 calc R . .
C50 C 1.0527(5) 0.4677(5) 0.3434(6) 0.039(2) Uani 1 1 d . . .
H50A H 1.0496 0.4713 0.3904 0.047 Uiso 1 1 calc R . .
C51 C 1.1325(5) 0.4407(5) 0.2076(6) 0.040(2) Uani 1 1 d . . .
H51A H 1.1816 0.4298 0.2239 0.048 Uiso 1 1 calc R . .
C52 C 1.1318(6) 0.4407(6) 0.0885(6) 0.052(3) Uani 1 1 d . . .
H52A H 1.0876 0.4112 0.0262 0.062 Uiso 1 1 calc R . .
C53 C 1.2443(7) 0.6730(7) 0.1502(8) 0.061(3) Uani 1 1 d . . .
C54 C 1.1968(7) 0.6110(8) 0.0643(8) 0.065(3) Uani 1 1 d . . .
H54A H 1.1888 0.6188 0.0188 0.078 Uiso 1 1 calc R . .
C55 C 1.1614(6) 0.5376(8) 0.0471(7) 0.059(3) Uani 1 1 d . . .
H55A H 1.1283 0.4945 -0.0117 0.071 Uiso 1 1 calc R . .
C56 C 1.1716(5) 0.5233(6) 0.1116(5) 0.041(2) Uani 1 1 d . . .
C57 C 1.2189(5) 0.5863(6) 0.1960(6) 0.044(2) Uani 1 1 d . . .
H57A H 1.2261 0.5784 0.2414 0.052 Uiso 1 1 calc R . .
C58 C 1.2560(6) 0.6601(7) 0.2162(7) 0.053(3) Uani 1 1 d . . .
H58A H 1.2897 0.7028 0.2753 0.064 Uiso 1 1 calc R . .
C59 C 1.2802(13) 0.7621(12) 0.1129(13) 0.130(7) Uani 1 1 d . . .
H59A H 1.3127 0.8178 0.1401 0.195 Uiso 1 1 calc R . .
H59B H 1.2241 0.7528 0.0734 0.195 Uiso 1 1 calc R . .
H59C H 1.3003 0.7251 0.0802 0.195 Uiso 1 1 calc R . .
C60 C 1.1900(7) 0.3935(7) 0.0939(8) 0.072(4) Uani 1 1 d . . .
H60A H 1.1631 0.3402 0.0785 0.109 Uiso 1 1 calc R . .
H60B H 1.2368 0.4225 0.1532 0.109 Uiso 1 1 calc R . .
H60C H 1.2075 0.3875 0.0535 0.109 Uiso 1 1 calc R . .
C61 C 1.1981(7) 1.0590(6) 0.7871(7) 0.054(3) Uani 1 1 d . . .
H61A H 1.2525 1.0832 0.8396 0.065 Uiso 1 1 calc R . .
H61B H 1.1624 1.0849 0.8043 0.065 Uiso 1 1 calc R . .
C62 C 1.2016(6) 1.0736(6) 0.7205(6) 0.051(3) Uani 1 1 d . . .
H62A H 1.2209 1.1323 0.7461 0.061 Uiso 1 1 calc R . .
H62B H 1.1466 1.0512 0.6695 0.061 Uiso 1 1 calc R . .
C63 C 1.2565(5) 1.0358(6) 0.6897(6) 0.044(2) Uani 1 1 d . . .
H63A H 1.3121 1.0600 0.7403 0.052 Uiso 1 1 calc R . .
H63B H 1.2386 0.9775 0.6664 0.052 Uiso 1 1 calc R . .
C64 C 1.2568(6) 1.0476(6) 0.6206(6) 0.051(2) Uani 1 1 d . . .
H64A H 1.2696 1.1055 0.6413 0.061 Uiso 1 1 calc R . .
H64B H 1.2988 1.0296 0.6101 0.061 Uiso 1 1 calc R . .
C65 C 1.2097(5) 0.9241(5) 0.7639(5) 0.0325(18) Uani 1 1 d . . .
C66 C 1.0860(5) 0.8473(6) 0.6683(6) 0.043(2) Uani 1 1 d . . .
H66A H 1.0391 0.8010 0.6269 0.052 Uiso 1 1 calc R . .
C67 C 1.0891(5) 0.9223(6) 0.6912(6) 0.041(2) Uani 1 1 d . . .
H67A H 1.0446 0.9392 0.6706 0.050 Uiso 1 1 calc R . .
C68 C 1.2954(5) 0.9420(5) 0.8188(5) 0.0345(19) Uani 1 1 d . . .
H68A H 1.3339 0.9946 0.8562 0.041 Uiso 1 1 calc R . .
C69 C 1.3997(5) 0.8877(5) 0.8579(6) 0.039(2) Uani 1 1 d . . .
H69A H 1.4026 0.8430 0.8687 0.047 Uiso 1 1 calc R . .
C70 C 1.5037(5) 0.8568(6) 0.7022(7) 0.045(2) Uani 1 1 d . . .
C71 C 1.4411(5) 0.8872(5) 0.6890(6) 0.040(2) Uani 1 1 d . . .
H71A H 1.4218 0.9014 0.6468 0.048 Uiso 1 1 calc R . .
C72 C 1.4072(5) 0.8966(5) 0.7391(5) 0.0353(19) Uani 1 1 d . . .
H72A H 1.3647 0.9183 0.7308 0.042 Uiso 1 1 calc R . .
C73 C 1.4324(5) 0.8760(5) 0.7999(5) 0.038(2) Uani 1 1 d . . .
C74 C 1.4969(6) 0.8440(6) 0.8101(7) 0.048(2) Uani 1 1 d . . .
H74A H 1.5154 0.8272 0.8501 0.058 Uiso 1 1 calc R . .
C75 C 1.5315(6) 0.8375(7) 0.7640(8) 0.056(3) Uani 1 1 d . . .
H75A H 1.5762 0.8192 0.7745 0.067 Uiso 1 1 calc R . .
C76 C 1.5117(7) 0.8591(7) 0.5887(7) 0.060(3) Uani 1 1 d . . .
H76A H 1.5459 0.8514 0.5639 0.089 Uiso 1 1 calc R . .
H76B H 1.5099 0.9140 0.6099 0.089 Uiso 1 1 calc R . .
H76C H 1.4573 0.8205 0.5439 0.089 Uiso 1 1 calc R . .
C77 C 1.4525(5) 0.9676(6) 0.9470(6) 0.048(2) Uani 1 1 d . . .
H77A H 1.5082 0.9687 0.9732 0.071 Uiso 1 1 calc R . .
H77B H 1.4328 0.9716 0.9852 0.071 Uiso 1 1 calc R . .
H77C H 1.4499 1.0130 0.9391 0.071 Uiso 1 1 calc R . .
C78 C 1.1176(5) 1.0288(5) 0.5112(6) 0.041(2) Uani 1 1 d . . .
C79 C 1.0754(6) 0.9021(5) 0.4185(6) 0.042(2) Uani 1 1 d . . .
H79A H 1.0419 0.8494 0.3696 0.050 Uiso 1 1 calc R . .
C80 C 1.1521(5) 0.9214(5) 0.4802(6) 0.041(2) Uani 1 1 d . . .
H80A H 1.1820 0.8860 0.4824 0.050 Uiso 1 1 calc R . .
C81 C 1.1109(5) 1.1059(5) 0.5458(6) 0.041(2) Uani 1 1 d . C .
H81A H 1.1551 1.1520 0.5964 0.049 Uiso 1 1 calc R . .
C91 C 0.7159(6) 0.3144(5) 0.1687(6) 0.041(2) Uani 1 1 d . . .
H91A H 0.6604 0.2790 0.1400 0.049 Uiso 1 1 calc R . .
H91B H 0.7532 0.2875 0.1889 0.049 Uiso 1 1 calc R . .
C92 C 0.7257(6) 0.3261(6) 0.1038(6) 0.046(2) Uani 1 1 d . . .
H92A H 0.7181 0.2734 0.0566 0.055 Uiso 1 1 calc R . .
H92B H 0.7812 0.3616 0.1331 0.055 Uiso 1 1 calc R . .
C93 C 0.6670(5) 0.3627(6) 0.0640(6) 0.046(2) Uani 1 1 d . . .
H93A H 0.6713 0.4132 0.1113 0.056 Uiso 1 1 calc R . .
H93B H 0.6116 0.3250 0.0305 0.056 Uiso 1 1 calc R . .
C94 C 0.6821(5) 0.3807(7) 0.0041(6) 0.049(3) Uani 1 1 d . . .
H94A H 0.6753 0.3299 -0.0449 0.059 Uiso 1 1 calc R . .
H94B H 0.6421 0.4036 -0.0199 0.059 Uiso 1 1 calc R . .
C95 C 0.6786(5) 0.4265(5) 0.2554(5) 0.0308(18) Uani 1 1 d . . .
C96 C 0.7986(5) 0.5115(5) 0.3656(5) 0.0325(18) Uani 1 1 d . . .
H96A H 0.8408 0.5584 0.4173 0.039 Uiso 1 1 calc R . .
C97 C 0.8078(5) 0.4436(5) 0.3126(5) 0.039(2) Uani 1 1 d . . .
H97A H 0.8571 0.4344 0.3220 0.047 Uiso 1 1 calc R . .
C98 C 0.5948(5) 0.4029(5) 0.2057(5) 0.0336(19) Uani 1 1 d . . .
H98A H 0.5629 0.3531 0.1518 0.040 Uiso 1 1 calc R . .
C99 C 0.4752(5) 0.4367(6) 0.1895(6) 0.043(2) Uani 1 1 d . . .
H99A H 0.4574 0.4535 0.2323 0.051 Uiso 1 1 calc R . .
C100 C 0.4195(6) 0.5833(7) 0.0799(6) 0.056(3) Uani 1 1 d . . .
C101 C 0.4762(5) 0.5457(6) 0.0740(6) 0.046(2) Uani 1 1 d . . .
H10A H 0.5021 0.5522 0.0459 0.055 Uiso 1 1 calc R . .
C102 C 0.4942(5) 0.4994(6) 0.1092(5) 0.041(2) Uani 1 1 d . . .
H10B H 0.5328 0.4742 0.1051 0.049 Uiso 1 1 calc R . .
C103 C 0.4572(4) 0.4886(5) 0.1507(5) 0.035(2) Uani 1 1 d . . .
C104 C 0.3998(5) 0.5231(7) 0.1531(6) 0.055(3) Uani 1 1 d . . .
H10C H 0.3725 0.5142 0.1791 0.066 Uiso 1 1 calc R . .
C105 C 0.3803(7) 0.5699(8) 0.1191(7) 0.066(3) Uani 1 1 d . . .
H10D H 0.3404 0.5934 0.1221 0.080 Uiso 1 1 calc R . .
C106 C 0.4338(9) 0.6424(9) 0.0068(9) 0.091(4) Uani 1 1 d . . .
H10E H 0.4142 0.6790 -0.0112 0.136 Uiso 1 1 calc R . .
H10F H 0.4187 0.5900 -0.0447 0.136 Uiso 1 1 calc R . .
H10G H 0.4924 0.6649 0.0447 0.136 Uiso 1 1 calc R . .
C107 C 0.4246(6) 0.3485(6) 0.1190(6) 0.054(3) Uani 1 1 d . . .
H10H H 0.4362 0.3156 0.1444 0.081 Uiso 1 1 calc R . .
H10I H 0.4377 0.3307 0.0736 0.081 Uiso 1 1 calc R . .
H10J H 0.3676 0.3427 0.0938 0.081 Uiso 1 1 calc R . .
C108 C 0.8305(5) 0.4194(6) 0.0573(5) 0.041(2) Uani 1 1 d . . .
C109 C 0.8675(5) 0.5501(6) 0.1424(6) 0.039(2) Uani 1 1 d . . .
H10K H 0.8996 0.6053 0.1817 0.047 Uiso 1 1 calc R . .
C110 C 0.7851(5) 0.5179(7) 0.1049(6) 0.047(2) Uani 1 1 d . . .
H11B H 0.7508 0.5472 0.1153 0.057 Uiso 1 1 calc R . .
C111 C 0.8426(6) 0.3459(6) 0.0173(6) 0.050(3) Uani 1 1 d . . .
H11C H 0.8004 0.2954 -0.0224 0.060 Uiso 1 1 calc R . .
C112 C 0.9392(6) 0.2809(5) 0.0032(6) 0.054(3) Uani 1 1 d . . .
H11D H 0.9744 0.2927 -0.0170 0.065 Uiso 1 1 calc R . .
C113 C 1.0869(7) 0.2374(6) 0.2020(9) 0.062(3) Uani 1 1 d . . .
C114 C 1.0218(6) 0.2645(5) 0.2031(8) 0.055(3) Uani 1 1 d . . .
H11E H 1.0100 0.2720 0.2463 0.066 Uiso 1 1 calc R . .
C115 C 0.9767(6) 0.2793(5) 0.1409(6) 0.049(2) Uani 1 1 d . . .
H11F H 0.9347 0.2994 0.1430 0.059 Uiso 1 1 calc R . .
C116 C 0.9897(6) 0.2664(5) 0.0752(7) 0.049(2) Uani 1 1 d . . .
C117 C 1.0495(8) 0.2353(6) 0.0718(9) 0.068(4) Uani 1 1 d . . .
H11G H 1.0583 0.2245 0.0259 0.081 Uiso 1 1 calc R . .
C118 C 1.0983(8) 0.2191(6) 0.1351(9) 0.069(3) Uani 1 1 d . . .
H11H H 1.1381 0.1959 0.1307 0.083 Uiso 1 1 calc R . .
C119 C 1.1895(9) 0.1925(9) 0.2665(11) 0.094(5) Uani 1 1 d . . .
H11I H 1.2189 0.1905 0.3186 0.141 Uiso 1 1 calc R . .
H11J H 1.2273 0.2227 0.2616 0.141 Uiso 1 1 calc R . .
H11K H 1.1617 0.1377 0.2151 0.141 Uiso 1 1 calc R . .
C120 C 0.8690(7) 0.2055(7) -0.0739(7) 0.071(4) Uani 1 1 d . . .
H12B H 0.8888 0.1607 -0.0936 0.107 Uiso 1 1 calc R . .
H12C H 0.8405 0.2144 -0.1211 0.107 Uiso 1 1 calc R . .
H12D H 0.8324 0.1925 -0.0570 0.107 Uiso 1 1 calc R . .
C121 C 0.6012(6) 0.7639(5) 0.2540(5) 0.047(2) Uani 1 1 d . . .
H12E H 0.5538 0.7624 0.2603 0.056 Uiso 1 1 calc R . .
H12F H 0.5846 0.7556 0.1966 0.056 Uiso 1 1 calc R . .
C122 C 0.6674(6) 0.8457(6) 0.3258(6) 0.052(2) Uani 1 1 d . . .
H12G H 0.7152 0.8457 0.3203 0.062 Uiso 1 1 calc R . .
H12H H 0.6486 0.8881 0.3177 0.062 Uiso 1 1 calc R . .
C123 C 0.6917(6) 0.8662(6) 0.4167(6) 0.050(2) Uani 1 1 d . . .
H12I H 0.6436 0.8650 0.4217 0.060 Uiso 1 1 calc R . .
H12J H 0.7114 0.8243 0.4250 0.060 Uiso 1 1 calc R . .
C124 C 0.7559(6) 0.9476(6) 0.4879(6) 0.051(3) Uani 1 1 d . . .
H12K H 0.7362 0.9896 0.4799 0.061 Uiso 1 1 calc R . .
H12L H 0.7660 0.9583 0.5447 0.061 Uiso 1 1 calc R . .
C125 C 0.6159(5) 0.6594(5) 0.2945(5) 0.037(2) Uani 1 1 d . . .
C126 C 0.6991(5) 0.6161(5) 0.2580(5) 0.040(2) Uani 1 1 d . . .
H12M H 0.7341 0.5871 0.2492 0.048 Uiso 1 1 calc R . .
C127 C 0.6838(6) 0.6729(6) 0.2375(6) 0.046(2) Uani 1 1 d . . .
H12N H 0.7062 0.6902 0.2121 0.055 Uiso 1 1 calc R . .
C128 C 0.5670(5) 0.6653(5) 0.3317(5) 0.0338(19) Uani 1 1 d . . .
H12O H 0.5361 0.7002 0.3348 0.041 Uiso 1 1 calc R . .
C129 C 0.5192(5) 0.6186(5) 0.4012(5) 0.038(2) Uani 1 1 d . . .
H12P H 0.4942 0.5615 0.3807 0.045 Uiso 1 1 calc R . .
C130 C 0.6577(6) 0.7430(7) 0.6777(6) 0.054(3) Uani 1 1 d . . .
C131 C 0.6802(6) 0.7732(6) 0.6374(6) 0.050(3) Uani 1 1 d . . .
H13A H 0.7249 0.8210 0.6713 0.059 Uiso 1 1 calc R . .
C132 C 0.6376(5) 0.7337(6) 0.5474(6) 0.043(2) Uani 1 1 d . . .
H13B H 0.6532 0.7542 0.5197 0.052 Uiso 1 1 calc R . .
C133 C 0.5723(5) 0.6643(5) 0.4986(5) 0.0350(19) Uani 1 1 d . . .
C134 C 0.5511(6) 0.6342(6) 0.5410(6) 0.043(2) Uani 1 1 d . . .
H13C H 0.5069 0.5860 0.5076 0.051 Uiso 1 1 calc R . .
C135 C 0.5932(7) 0.6735(7) 0.6294(7) 0.056(3) Uani 1 1 d . . .
H13D H 0.5781 0.6530 0.6574 0.067 Uiso 1 1 calc R . .
C136 C 0.7530(8) 0.8550(9) 0.8201(8) 0.104(6) Uani 1 1 d . . .
H13E H 0.7751 0.8724 0.8810 0.155 Uiso 1 1 calc R . .
H13F H 0.7280 0.8928 0.8090 0.155 Uiso 1 1 calc R . .
H13G H 0.7963 0.8537 0.8079 0.155 Uiso 1 1 calc R . .
C137 C 0.4518(6) 0.6527(7) 0.3769(6) 0.052(3) Uani 1 1 d . . .
H13H H 0.4222 0.6500 0.4047 0.078 Uiso 1 1 calc R . .
H13I H 0.4153 0.6211 0.3137 0.078 Uiso 1 1 calc R . .
H13J H 0.4746 0.7088 0.3965 0.078 Uiso 1 1 calc R . .
C138 C 0.8569(5) 0.9828(5) 0.4517(6) 0.040(2) Uani 1 1 d . C .
C139 C 0.9447(5) 0.9330(5) 0.5047(5) 0.039(2) Uani 1 1 d . C .
H13K H 0.9907 0.9169 0.5196 0.047 Uiso 1 1 calc R . .
C140 C 0.8870(6) 0.9219(6) 0.5239(6) 0.045(2) Uani 1 1 d . . .
H14B H 0.8859 0.8975 0.5549 0.055 Uiso 1 1 calc R . .
C141 C 0.8208(5) 1.0181(5) 0.4046(6) 0.044(2) Uani 1 1 d . C .
H14C H 0.7725 1.0288 0.3970 0.053 Uiso 1 1 calc R . .
C142 C 0.8282(6) 1.0698(6) 0.3194(7) 0.057(3) Uani 1 1 d . C .
H14D H 0.8751 1.1108 0.3353 0.069 Uiso 1 1 calc R . .
C143 C 0.7104(7) 0.8939(8) 0.0446(8) 0.063(3) Uani 1 1 d . . .
C144 C 0.7106(6) 0.8714(7) 0.0987(6) 0.055(3) Uani 1 1 d . . .
H14E H 0.6852 0.8165 0.0758 0.065 Uiso 1 1 calc R . .
C145 C 0.7466(5) 0.9256(6) 0.1852(6) 0.044(2) Uani 1 1 d . . .
H14F H 0.7424 0.9088 0.2209 0.052 Uiso 1 1 calc R . .
C146 C 0.7891(6) 1.0050(7) 0.2223(7) 0.053(3) Uani 1 1 d . . .
C147 C 0.7874(8) 1.0292(8) 0.1659(9) 0.072(3) Uani 1 1 d . . .
H14G H 0.8128 1.0841 0.1888 0.086 Uiso 1 1 calc R . .
C148 C 0.7501(8) 0.9753(9) 0.0797(8) 0.073(4) Uani 1 1 d . . .
H14H H 0.7505 0.9921 0.0426 0.088 Uiso 1 1 calc R . .
C149 C 0.6337(8) 0.7597(8) -0.0813(8) 0.076(4) Uani 1 1 d . . .
H14I H 0.6134 0.7286 -0.1437 0.114 Uiso 1 1 calc R . .
H14J H 0.5887 0.7566 -0.0721 0.114 Uiso 1 1 calc R . .
H14K H 0.6707 0.7375 -0.0530 0.114 Uiso 1 1 calc R . .
C150 C 0.7695(8) 1.1131(7) 0.3341(9) 0.077(4) Uani 1 1 d . . .
H15B H 0.7951 1.1545 0.3959 0.115 Uiso 1 1 calc R . .
H15C H 0.7210 1.0740 0.3158 0.115 Uiso 1 1 calc R . .
H15D H 0.7550 1.1383 0.3002 0.115 Uiso 1 1 calc R . .
C151 C 1.0874(6) 0.7506(7) 0.1641(7) 0.051(3) Uani 1 1 d . . .
H15E H 1.0817 0.7207 0.1065 0.061 Uiso 1 1 calc R . .
H15F H 1.1409 0.7930 0.2054 0.061 Uiso 1 1 calc R . .
C152 C 1.0224(6) 0.7893(6) 0.1585(7) 0.046(2) Uani 1 1 d . . .
H15G H 1.0307 0.8292 0.1434 0.055 Uiso 1 1 calc R . .
H15H H 1.0287 0.8187 0.2164 0.055 Uiso 1 1 calc R . .
C153 C 0.9354(5) 0.7293(6) 0.0914(6) 0.045(2) Uani 1 1 d . . .
H15I H 0.9295 0.6996 0.0336 0.053 Uiso 1 1 calc R . .
H15J H 0.9272 0.6895 0.1068 0.053 Uiso 1 1 calc R . .
C154 C 0.8705(5) 0.7661(7) 0.0843(6) 0.048(2) Uani 1 1 d . . .
H15K H 0.8786 0.8068 0.0702 0.058 Uiso 1 1 calc R . .
H15L H 0.8177 0.7239 0.0366 0.058 Uiso 1 1 calc R . .
C155 C 1.0451(5) 0.6149(6) 0.1429(5) 0.039(2) Uani 1 1 d . . .
C156 C 1.0865(5) 0.6467(5) 0.2730(5) 0.0353(19) Uani 1 1 d . . .
H15M H 1.0964 0.6427 0.3212 0.042 Uiso 1 1 calc R . .
C157 C 1.1086(5) 0.7163(6) 0.2765(6) 0.044(2) Uani 1 1 d . . .
H15N H 1.1370 0.7690 0.3271 0.053 Uiso 1 1 calc R . .
C158 C 1.0012(5) 0.5573(7) 0.0481(6) 0.047(2) Uani 1 1 d . . .
H15O H 0.9955 0.5732 0.0086 0.056 Uiso 1 1 calc R . .
C159 C 0.9218(6) 0.4232(7) -0.0712(6) 0.056(3) Uani 1 1 d . . .
H15P H 0.9288 0.3711 -0.0786 0.068 Uiso 1 1 calc R . .
C160 C 0.6691(7) 0.3860(9) -0.1812(7) 0.068(3) Uani 1 1 d . . .
C161 C 0.7238(6) 0.4623(7) -0.1175(6) 0.060(3) Uani 1 1 d . . .
H16D H 0.7054 0.5066 -0.0997 0.072 Uiso 1 1 calc R . .
C162 C 0.8025(6) 0.4747(7) -0.0806(6) 0.051(3) Uani 1 1 d . . .
H16E H 0.8389 0.5278 -0.0364 0.062 Uiso 1 1 calc R . .
C163 C 0.8330(6) 0.4123(7) -0.1046(5) 0.056(3) Uani 1 1 d . . .
C164 C 0.7783(7) 0.3357(9) -0.1666(7) 0.074(4) Uani 1 1 d . . .
H16F H 0.7964 0.2911 -0.1839 0.089 Uiso 1 1 calc R . .
C165 C 0.6949(7) 0.3233(9) -0.2045(8) 0.080(4) Uani 1 1 d . . .
H16G H 0.6572 0.2703 -0.2465 0.096 Uiso 1 1 calc R . .
C166 C 0.5346(14) 0.3115(13) -0.2788(16) 0.150(8) Uani 1 1 d . . .
H16H H 0.4802 0.3144 -0.2983 0.225 Uiso 1 1 calc R . .
H16I H 0.5407 0.2748 -0.2580 0.225 Uiso 1 1 calc R . .
H16J H 0.5435 0.2917 -0.3273 0.225 Uiso 1 1 calc R . .
C167 C 0.9440(7) 0.4379(10) -0.1293(7) 0.092(5) Uani 1 1 d . . .
H16K H 1.0007 0.4438 -0.1091 0.138 Uiso 1 1 calc R . .
H16L H 0.9350 0.4871 -0.1262 0.138 Uiso 1 1 calc R . .
H16M H 0.9105 0.3922 -0.1894 0.138 Uiso 1 1 calc R . .
C168 C 0.9069(5) 0.8828(5) 0.2311(6) 0.039(2) Uani 1 1 d . C .
C169 C 0.8607(5) 0.8183(5) 0.2753(5) 0.0331(18) Uani 1 1 d . C .
H16N H 0.8483 0.8074 0.3108 0.040 Uiso 1 1 calc R . .
C170 C 0.8420(5) 0.7619(5) 0.1919(5) 0.038(2) Uani 1 1 d . . .
H17D H 0.8147 0.7056 0.1599 0.046 Uiso 1 1 calc R . .
C171 C 0.9471(6) 0.9502(6) 0.2383(7) 0.045(2) Uani 1 1 d . C .
H17E H 0.9518 0.9478 0.1926 0.054 Uiso 1 1 calc R . .
C172 C 1.0259(7) 1.0922(7) 0.3316(9) 0.070(3) Uani 1 1 d . C .
H17F H 1.0132 1.1380 0.3669 0.083 Uiso 1 1 calc R . .
C173 C 1.2801(9) 1.1378(9) 0.4855(10) 0.087(4) Uani 1 1 d . . .
C174 C 1.2524(9) 1.1978(9) 0.4996(11) 0.099(5) Uani 1 1 d . . .
H17G H 1.2889 1.2511 0.5425 0.119 Uiso 1 1 calc R . .
C175 C 1.1656(10) 1.1849(9) 0.4504(12) 0.103(5) Uani 1 1 d . . .
H175 H 1.1455 1.2285 0.4629 0.124 Uiso 1 1 calc R . .
C176 C 1.1156(7) 1.1077(7) 0.3865(8) 0.068(3) Uani 1 1 d . . .
C177 C 1.1473(7) 1.0465(8) 0.3746(8) 0.067(3) Uani 1 1 d . . .
H17J H 1.1127 0.9923 0.3327 0.080 Uiso 1 1 calc R . .
C178 C 1.2294(8) 1.0630(9) 0.4230(10) 0.082(4) Uani 1 1 d . . .
H17K H 1.2500 1.0197 0.4114 0.098 Uiso 1 1 calc R . .
C179 C 1.4006(11) 1.0998(11) 0.5193(13) 0.142(8) Uani 1 1 d . . .
H17L H 1.4582 1.1236 0.5626 0.213 Uiso 1 1 calc R . .
H17M H 1.3922 1.0807 0.4616 0.213 Uiso 1 1 calc R . .
H17N H 1.3770 1.0544 0.5197 0.213 Uiso 1 1 calc R . .
C180 C 1.0056(9) 1.0912(8) 0.2496(10) 0.084(4) Uani 1 1 d . . .
H18A H 0.9482 1.0825 0.2166 0.125 Uiso 1 1 calc R . .
H18B H 1.0186 1.0476 0.2140 0.125 Uiso 1 1 calc R . .
H18C H 1.0369 1.1428 0.2652 0.125 Uiso 1 1 calc R . .
C181 C 0.4844(11) 0.8708(11) 0.0832(12) 0.097(5) Uiso 1 1 d . . .
C182 C 0.5493(16) 0.9235(15) 0.1615(16) 0.169(9) Uiso 1 1 d . . .
H18D H 0.5534 0.9077 0.2022 0.253 Uiso 1 1 calc R . .
H18E H 0.5448 0.9773 0.1822 0.253 Uiso 1 1 calc R . .
H18F H 0.5975 0.9241 0.1576 0.253 Uiso 1 1 calc R . .
C183 C 0.5003(8) 0.5629(8) 0.6980(8) 0.073(3) Uiso 1 1 d . . .
C184 C 0.5543(11) 0.5238(11) 0.7344(11) 0.110(5) Uiso 1 1 d . . .
H18G H 0.5833 0.5567 0.7979 0.165 Uiso 1 1 calc R . .
H18H H 0.5929 0.5185 0.7153 0.165 Uiso 1 1 calc R . .
H18I H 0.5223 0.4703 0.7139 0.165 Uiso 1 1 calc R . .
C185 C 0.9807(19) 0.9030(17) 1.015(2) 0.181(10) Uiso 1 1 d . . .
C186 C 1.0081(17) 0.9036(16) 0.9543(17) 0.177(10) Uiso 1 1 d . . .
H18J H 1.0622 0.9001 0.9742 0.266 Uiso 1 1 calc R . .
H18K H 1.0085 0.9536 0.9550 0.266 Uiso 1 1 calc R . .
H18L H 0.9709 0.8575 0.8951 0.266 Uiso 1 1 calc R . .
C187 C 0.3396(9) 0.4321(9) 0.7097(9) 0.093(4) Uiso 1 1 d . . .
H18Q H 0.3059 0.4580 0.7298 0.139 Uiso 1 1 calc R . .
H18R H 0.3963 0.4649 0.7531 0.139 Uiso 1 1 calc R . .
H18S H 0.3303 0.3786 0.7015 0.139 Uiso 1 1 calc R . .
C188 C 0.3188(9) 0.4239(9) 0.6252(9) 0.085(4) Uiso 1 1 d . . .
H18M H 0.2618 0.3907 0.5803 0.102 Uiso 1 1 calc R . .
H18N H 0.3283 0.4774 0.6323 0.102 Uiso 1 1 calc R . .
C189 C 0.3534(12) 0.3719(12) 0.5213(12) 0.116(6) Uiso 1 1 d . . .
H18O H 0.3631 0.4235 0.5243 0.140 Uiso 1 1 calc R . .
H18P H 0.2965 0.3383 0.4764 0.140 Uiso 1 1 calc R . .
C190 C 0.4088(11) 0.3282(11) 0.4975(12) 0.119(6) Uiso 1 1 d . . .
H19H H 0.3983 0.3181 0.4414 0.179 Uiso 1 1 calc R . .
H19I H 0.3983 0.2769 0.4939 0.179 Uiso 1 1 calc R . .
H19J H 0.4650 0.3619 0.5422 0.179 Uiso 1 1 calc R . .
C191 C 0.0317(12) 0.2367(13) 0.8525(12) 0.112(6) Uiso 1 1 d . . .
C192 C 0.056(2) 0.170(2) 0.831(2) 0.237(15) Uiso 1 1 d . . .
H19E H 0.0909 0.1706 0.8832 0.356 Uiso 1 1 calc R . .
H19F H 0.0856 0.1713 0.8023 0.356 Uiso 1 1 calc R . .
H19G H 0.0088 0.1210 0.7908 0.356 Uiso 1 1 calc R . .
C193 C 0.7581(10) 0.6299(11) 0.7718(12) 0.097(5) Uiso 1 1 d . . .
C194 C 0.7830(14) 0.6747(14) 0.8569(15) 0.152(8) Uiso 1 1 d . . .
H19B H 0.8177 0.7290 0.8826 0.228 Uiso 1 1 calc R . .
H19C H 0.8131 0.6497 0.8866 0.228 Uiso 1 1 calc R . .
H19D H 0.7364 0.6782 0.8632 0.228 Uiso 1 1 calc R . .
C195 C 0.4244(18) 0.1059(18) 0.2357(19) 0.173(10) Uiso 1 1 d . . .
C196 C 0.377(2) 0.154(2) 0.271(2) 0.249(16) Uiso 1 1 d . . .
H19P H 0.3823 0.2030 0.2718 0.299 Uiso 1 1 d R . .
H19N H 0.3965 0.1648 0.3283 0.299 Uiso 1 1 d R . .
H19O H 0.3214 0.1204 0.2352 0.299 Uiso 1 1 d R . .
C197 C 0.3777(9) 0.2974(9) 0.7962(10) 0.082(4) Uiso 1 1 d . . .
C198 C 0.4584(11) 0.3569(11) 0.8719(12) 0.119(6) Uiso 1 1 d . . .
H19S H 0.4689 0.4060 0.8734 0.143 Uiso 1 1 d R . .
H19Q H 0.4969 0.3309 0.8673 0.143 Uiso 1 1 d R . .
H19R H 0.4600 0.3657 0.9234 0.143 Uiso 1 1 d R . .
C199 C 0.6150(9) 0.0586(9) 0.9280(10) 0.091(4) Uiso 1 1 d DU . .
H19K H 0.5899 0.0975 0.9492 0.136 Uiso 1 1 calc R . .
H19L H 0.6008 0.0130 0.9328 0.136 Uiso 1 1 calc R . .
H19M H 0.5957 0.0394 0.8671 0.136 Uiso 1 1 calc R . .
C200 C 0.7053(11) 0.0987(13) 0.9819(14) 0.158(8) Uiso 1 1 d DU . .
H20H H 0.7163 0.1465 0.9786 0.189 Uiso 1 1 calc R . .
H20I H 0.7215 0.1191 1.0429 0.189 Uiso 1 1 calc R . .
C201 C 0.8421(13) 0.1001(13) 1.0286(14) 0.154(8) Uiso 1 1 d DU . .
H20J H 0.8527 0.1138 1.0864 0.185 Uiso 1 1 calc R . .
H20K H 0.8575 0.1512 1.0323 0.185 Uiso 1 1 calc R . .
C202 C 0.8976(12) 0.0503(13) 1.0069(14) 0.139(7) Uiso 1 1 d DU . .
H20P H 0.9539 0.0820 1.0528 0.208 Uiso 1 1 calc R . .
H20Q H 0.8898 0.0388 0.9512 0.208 Uiso 1 1 calc R . .
H20R H 0.8832 -0.0003 1.0035 0.208 Uiso 1 1 calc R . .
C203 C 0.5768(12) 0.1527(13) 0.8111(13) 0.069(6) Uiso 0.561(14) 1 d PDU A 11
C204 C 0.4939(12) 0.1051(18) 0.7460(17) 0.089(7) Uiso 0.561(14) 1 d PDU A 11
H20E H 0.4709 0.1295 0.7124 0.134 Uiso 0.561(14) 1 calc PR A 11
H20F H 0.4644 0.1027 0.7740 0.134 Uiso 0.561(14) 1 calc PR A 11
H20G H 0.4900 0.0505 0.7071 0.134 Uiso 0.561(14) 1 calc PR A 11
C205 C 0.7828(10) 0.4152(10) 0.6476(11) 0.095(5) Uiso 1 1 d . . .
C206 C 0.7327(16) 0.4027(15) 0.6745(16) 0.170(9) Uiso 1 1 d . . .
H20B H 0.7631 0.4303 0.7380 0.256 Uiso 1 1 calc R . .
H20C H 0.7099 0.3449 0.6488 0.256 Uiso 1 1 calc R . .
H20D H 0.6893 0.4240 0.6562 0.256 Uiso 1 1 calc R . .
C303 C 0.529(3) 0.108(3) 0.697(3) 0.123(10) Uiso 0.439(14) 1 d PDU A 12
C304 C 0.474(3) 0.117(3) 0.729(3) 0.111(11) Uiso 0.439(14) 1 d PDU A 12
H30D H 0.4643 0.0738 0.7386 0.167 Uiso 0.439(14) 1 calc PR A 12
H30E H 0.4233 0.1154 0.6868 0.167 Uiso 0.439(14) 1 calc PR A 12
H30F H 0.4985 0.1693 0.7843 0.167 Uiso 0.439(14) 1 calc PR A 12
Cl1 Cl 0.35261(14) 0.39520(15) 0.30866(17) 0.0559(7) Uani 1 1 d . . .
Cl2 Cl 0.62134(16) 0.6158(2) 0.99578(18) 0.0630(7) Uani 1 1 d . . .
Cl3 Cl 0.33013(17) 0.87560(19) 0.44142(18) 0.0679(8) Uani 1 1 d . . .
Cl4 Cl 0.8851(5) 0.9711(4) 0.7351(5) 0.0692(19) Uiso 0.561(12) 1 d PDU D 7
Cl5 Cl 0.95496(13) 0.70068(12) 0.40067(14) 0.0379(5) Uani 1 1 d D . .
Cl6 Cl 0.44606(16) 0.17470(14) 0.94656(16) 0.0598(7) Uani 1 1 d D . .
Cl7 Cl 0.95887(17) 0.32128(15) 0.39326(19) 0.0589(7) Uani 1 1 d . . .
Cl8 Cl 0.0220(4) 0.6895(5) 0.9215(4) 0.0615(17) Uiso 0.550(11) 1 d PDU E 3
Cl4' Cl 0.9071(5) 0.9696(4) 0.7574(5) 0.0484(19) Uiso 0.439(12) 1 d PDU D 8
Cl8' Cl 0.0082(4) 0.6607(5) 0.8995(5) 0.057(2) Uiso 0.450(11) 1 d PDU E 4
Fe1 Fe 1.22171(6) 0.77475(7) 0.72793(7) 0.0298(3) Uani 1 1 d . . .
Fe2 Fe 0.64479(6) 0.55571(7) 0.35143(7) 0.0309(3) Uani 1 1 d . . .
Fe3 Fe 0.99208(7) 0.46866(7) 0.11993(7) 0.0370(3) Uani 1 1 d . . .
Fe4 Fe 0.95972(7) 1.00272(7) 0.39803(8) 0.0374(3) Uani 1 1 d . C .
N1 N 1.0284(4) 0.5984(4) 0.6345(5) 0.0378(17) Uani 1 1 d . . .
N2 N 1.1243(4) 0.6811(4) 0.6497(4) 0.0306(15) Uani 1 1 d . . .
N3 N 1.1978(4) 0.7773(4) 0.8160(4) 0.0326(15) Uani 1 1 d . . .
N4 N 0.8172(4) 0.7031(4) 0.6010(4) 0.0331(15) Uani 1 1 d . . .
N5 N 0.7354(4) 0.6467(4) 0.4610(4) 0.0307(15) Uani 1 1 d . . .
N6 N 0.6461(4) 0.5217(4) 0.4330(4) 0.0319(15) Uani 1 1 d . . .
N7 N 1.2923(4) 0.7054(4) 0.5557(4) 0.0324(16) Uani 1 1 d . . .
N8 N 1.2347(4) 0.7562(4) 0.6309(4) 0.0291(14) Uani 1 1 d . . .
N9 N 1.2936(4) 0.7073(4) 0.7357(4) 0.0287(15) Uani 1 1 d . . .
N10 N 1.1119(4) 0.4525(4) 0.3280(4) 0.0369(17) Uani 1 1 d . . .
N11 N 1.0245(4) 0.4674(4) 0.2240(4) 0.0364(17) Uani 1 1 d . . .
N12 N 1.0932(5) 0.4460(4) 0.1390(5) 0.0410(18) Uani 1 1 d . . .
N13 N 1.1675(4) 0.9710(4) 0.7497(5) 0.0436(18) Uani 1 1 d . . .
N14 N 1.1623(4) 0.8479(4) 0.7145(4) 0.0342(16) Uani 1 1 d . . .
N15 N 1.3125(4) 0.8789(4) 0.8108(4) 0.0331(16) Uani 1 1 d . . .
N16 N 1.1776(4) 1.0015(4) 0.5382(5) 0.0365(16) Uani 1 1 d . . .
N17 N 1.0529(4) 0.9691(4) 0.4364(5) 0.0364(16) Uani 1 1 d . . .
N18 N 1.0426(5) 1.1104(4) 0.5055(5) 0.046(2) Uani 1 1 d D . .
N19 N 0.7320(4) 0.3911(4) 0.2434(4) 0.0343(16) Uani 1 1 d . . .
N20 N 0.7170(4) 0.4996(4) 0.3304(4) 0.0314(15) Uani 1 1 d . . .
N21 N 0.5640(4) 0.4548(4) 0.2395(4) 0.0316(16) Uani 1 1 d . . .
N22 N 0.7626(4) 0.4371(5) 0.0505(5) 0.0448(19) Uani 1 1 d . . .
N23 N 0.8936(4) 0.4864(5) 0.1118(4) 0.0410(18) Uani 1 1 d . . .
N24 N 0.9179(4) 0.3539(5) 0.0401(5) 0.047(2) Uani 1 1 d . . .
N25 N 0.6309(5) 0.7002(4) 0.2601(4) 0.0393(17) Uani 1 1 d . . .
N26 N 0.6559(4) 0.6083(4) 0.2931(4) 0.0339(16) Uani 1 1 d . . .
N27 N 0.5692(4) 0.6184(4) 0.3606(4) 0.0324(16) Uani 1 1 d . . .
N28 N 0.8311(5) 0.9531(5) 0.4893(5) 0.0440(18) Uani 1 1 d . . .
N29 N 0.9244(4) 0.9713(4) 0.4607(4) 0.0362(16) Uani 1 1 d . . .
N30 N 0.8601(5) 1.0347(4) 0.3724(5) 0.047(2) Uani 1 1 d . . .
N31 N 1.0819(4) 0.6952(5) 0.1931(5) 0.0421(18) Uani 1 1 d . . .
N32 N 1.0484(4) 0.5846(4) 0.1896(4) 0.0340(16) Uani 1 1 d . . .
N33 N 0.9719(4) 0.4859(5) 0.0239(5) 0.0447(19) Uani 1 1 d . . .
N34 N 0.8710(4) 0.8037(4) 0.1649(4) 0.0377(16) Uani 1 1 d . . .
N35 N 0.9005(4) 0.8937(4) 0.2976(5) 0.0376(16) Uani 1 1 d . . .
N36 N 0.9774(4) 1.0165(5) 0.3140(6) 0.046(2) Uani 1 1 d . . .
N37 N 0.4323(11) 0.8303(11) 0.0152(12) 0.136(6) Uiso 1 1 d . . .
N38 N 0.4543(8) 0.5878(7) 0.6610(8) 0.091(3) Uiso 1 1 d . . .
N39 N 0.9400(12) 0.9030(11) 1.0449(12) 0.147(6) Uiso 1 1 d . . .
N40 N 0.0084(17) 0.2889(17) 0.8633(17) 0.211(10) Uiso 1 1 d . . .
N41 N 0.7328(9) 0.5859(9) 0.7042(10) 0.109(4) Uiso 1 1 d . . .
N42 N 0.4570(14) 0.0714(14) 0.2095(14) 0.169(8) Uiso 1 1 d . . .
N43 N 0.3136(8) 0.2525(8) 0.7383(8) 0.095(4) Uiso 1 1 d . . .
N44 N 0.6442(11) 0.1821(13) 0.8679(13) 0.092(7) Uiso 0.561(14) 1 d PDU A 11
N45 N 0.8113(13) 0.4163(13) 0.6091(14) 0.171(8) Uiso 1 1 d . . .
N44' N 0.570(3) 0.116(3) 0.672(3) 0.170(12) Uiso 0.439(14) 1 d PDU A 12
O1 O 1.1783(5) 1.1314(4) 0.9813(6) 0.086(3) Uani 1 1 d . . .
O2 O 0.6723(4) 0.1841(4) 0.2201(4) 0.0515(17) Uani 1 1 d . . .
O3 O 1.0635(4) 0.4310(4) 0.6995(4) 0.0459(16) Uani 1 1 d . . .
O4 O 1.2855(6) 0.7488(6) 0.1775(7) 0.092(3) Uani 1 1 d . . .
O5 O 1.5434(5) 0.8469(5) 0.6584(5) 0.065(2) Uani 1 1 d . . .
O7 O 0.3999(5) 0.6327(6) 0.0517(5) 0.078(2) Uani 1 1 d . . .
O8 O 1.1335(5) 0.2305(5) 0.2724(6) 0.073(2) Uani 1 1 d . . .
O9 O 0.6950(5) 0.7774(5) 0.7660(4) 0.071(2) Uani 1 1 d . . .
O10 O 0.6750(5) 0.8414(7) -0.0453(5) 0.083(3) Uani 1 1 d . . .
O11 O 0.5868(5) 0.3830(8) -0.2160(6) 0.103(4) Uani 1 1 d . . .
O12 O 1.3624(7) 1.1599(8) 0.5399(8) 0.126(4) Uani 1 1 d . . .
O13 O 0.2695(4) 0.3573(5) 0.2681(6) 0.079(3) Uani 1 1 d . . .
O14 O 0.3897(6) 0.3406(7) 0.2819(8) 0.140(6) Uani 1 1 d . . .
O15 O 0.3901(6) 0.4399(6) 0.3996(6) 0.098(3) Uani 1 1 d . . .
O16 O 0.3627(8) 0.4546(7) 0.2883(7) 0.134(5) Uani 1 1 d . . .
O17 O 0.6168(5) 0.5518(5) 1.0110(6) 0.077(2) Uani 1 1 d . . .
O18 O 0.6876(5) 0.6281(6) 0.9862(6) 0.081(3) Uani 1 1 d . . .
O19 O 0.5493(6) 0.5951(8) 0.9204(6) 0.111(4) Uani 1 1 d . . .
O20 O 0.6317(5) 0.6886(5) 1.0690(5) 0.076(2) Uani 1 1 d . . .
O21 O 0.3126(6) 0.7929(6) 0.4211(6) 0.089(3) Uani 1 1 d . . .
O22 O 0.3979(6) 0.8921(7) 0.4364(7) 0.099(3) Uani 1 1 d . . .
O23 O 0.3439(7) 0.9259(8) 0.5243(6) 0.117(4) Uani 1 1 d . . .
O24 O 0.2638(6) 0.8809(6) 0.3782(6) 0.092(3) Uani 1 1 d . . .
O25 O 0.9464(6) 0.9549(7) 0.7171(7) 0.047(3) Uiso 0.561(12) 1 d PDU D 7
O26 O 0.9018(10) 1.0500(8) 0.7911(11) 0.111(6) Uiso 0.561(12) 1 d PDU D 7
O27 O 0.8108(8) 0.9317(9) 0.6568(9) 0.088(5) Uiso 0.561(12) 1 d PDU D 7
O28 O 0.8817(10) 0.9270(9) 0.7767(10) 0.102(5) Uiso 0.561(12) 1 d PDU D 7
O29 O 0.9345(9) 0.7150(10) 0.4665(9) 0.086(5) Uiso 0.531(15) 1 d PDU F 5
O30 O 1.0206(8) 0.7686(8) 0.4382(9) 0.084(5) Uiso 0.531(15) 1 d PDU F 5
O31 O 0.9784(10) 0.6303(8) 0.3830(10) 0.086(5) Uiso 0.531(15) 1 d PDU F 5
O32 O 0.8850(8) 0.6869(9) 0.3273(8) 0.077(5) Uiso 0.531(15) 1 d PDU F 5
O33 O 0.4470(14) 0.1101(10) 0.8784(11) 0.072(10) Uiso 0.408(19) 1 d PDU G 9
O34 O 0.4077(11) 0.1417(10) 0.9795(11) 0.059(5) Uiso 0.408(19) 1 d PDU G 9
O35 O 0.5204(7) 0.2295(10) 1.0154(9) 0.059(5) Uiso 0.408(19) 1 d PDU G 9
O36 O 0.3922(11) 0.2111(11) 0.9128(11) 0.079(7) Uiso 0.408(19) 1 d PDU G 9
O37 O 0.9319(7) 0.3692(8) 0.4474(8) 0.131(5) Uani 1 1 d . . .
O38 O 1.0418(6) 0.3594(8) 0.4304(7) 0.111(4) Uani 1 1 d . . .
O39 O 0.9148(7) 0.3180(9) 0.3129(7) 0.121(4) Uani 1 1 d . . .
O40 O 0.9428(10) 0.2453(8) 0.3729(13) 0.197(8) Uani 1 1 d . . .
O41 O 0.0522(9) 0.6584(8) 0.8679(9) 0.069(4) Uiso 0.550(11) 1 d PDU E 3
O42 O 0.0784(9) 0.7525(9) 1.0029(9) 0.106(6) Uiso 0.550(11) 1 d PDU E 3
O43 O -0.0137(11) 0.6270(10) 0.9258(13) 0.122(6) Uiso 0.550(11) 1 d PDU E 3
O44 O -0.0432(10) 0.7118(12) 0.8797(12) 0.138(7) Uiso 0.550(11) 1 d PDU E 3
O45 O 0.3698(6) 0.3865(6) 0.6025(7) 0.099(3) Uiso 1 1 d . . .
O46 O 0.4671(8) 0.8045(7) 0.3291(8) 0.130(4) Uiso 1 1 d . . .
H46F H 0.4229 0.7835 0.2810 0.155 Uiso 1 1 d R . .
H46G H 0.4590 0.8330 0.3695 0.155 Uiso 1 1 d R . .
O47 O 0.7581(9) 0.0594(13) 0.9672(14) 0.210(7) Uiso 1 1 d DU . .
O25' O 0.9561(12) 1.0097(12) 0.7408(14) 0.106(7) Uiso 0.439(12) 1 d PDU D 8
O26' O 0.9084(12) 1.0266(11) 0.8297(11) 0.104(6) Uiso 0.439(12) 1 d PDU D 8
O27' O 0.8279(10) 0.9310(13) 0.6828(12) 0.117(8) Uiso 0.439(12) 1 d PDU D 8
O28' O 0.9374(12) 0.9107(10) 0.7670(13) 0.101(7) Uiso 0.439(12) 1 d PDU D 8
O29' O 0.9463(12) 0.7569(11) 0.4671(11) 0.106(7) Uiso 0.469(15) 1 d PDU F 6
O30' O 1.0410(8) 0.7167(14) 0.4307(13) 0.120(8) Uiso 0.469(15) 1 d PDU F 6
O31' O 0.9247(12) 0.6202(8) 0.3776(12) 0.098(7) Uiso 0.469(15) 1 d PDU F 6
O32' O 0.9218(13) 0.7064(13) 0.3258(10) 0.119(8) Uiso 0.469(15) 1 d PDU F 6
O33' O 0.4406(9) 0.1009(7) 0.8793(8) 0.054(5) Uiso 0.592(19) 1 d PDU G 10
O34' O 0.3816(8) 0.1582(9) 0.9559(10) 0.090(5) Uiso 0.592(19) 1 d PDU G 10
O35' O 0.5218(6) 0.2018(8) 1.0235(7) 0.058(4) Uiso 0.592(19) 1 d PDU G 10
O36' O 0.4453(11) 0.2341(8) 0.9255(9) 0.091(6) Uiso 0.592(19) 1 d PDU G 10
O41' O 0.0731(11) 0.6441(13) 0.8899(14) 0.107(7) Uiso 0.450(11) 1 d PDU E 4
O42' O -0.0633(9) 0.6109(11) 0.8261(11) 0.112(7) Uiso 0.450(11) 1 d PDU E 4
O43' O 0.0182(15) 0.6655(15) 0.9737(12) 0.139(8) Uiso 0.450(11) 1 d PDU E 4
O44' O 0.0168(15) 0.7424(9) 0.9170(15) 0.132(7) Uiso 0.450(11) 1 d PDU E 4


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N48 C215 1.172(18) . ?
C215 C216 1.459(18) . ?
C216 H21C 0.9600 . ?
C216 H21D 0.9600 . ?
C216 H21B 0.9599 . ?
N48' C315 1.182(18) . ?
C315 C316 1.472(18) . ?
C316 H31C 0.9800 . ?
C316 H31D 0.9800 . ?
C316 H31E 0.9800 . ?
N46 C211 1.144(14) . ?
C211 C212 1.448(15) . ?
C212 H21E 0.9800 . ?
C212 H21F 0.9800 . ?
C212 H21G 0.9800 . ?
N47 C213 1.170(16) . ?
C213 C214 1.422(16) . ?
C214 H21M 0.9599 . ?
C214 H21K 0.9599 . ?
C214 H21L 0.9600 . ?
N46' C311 1.150(16) . ?
C311 C312 1.453(16) . ?
C312 H21M 1.1919 . ?
C312 H21K 0.9991 . ?
C312 H21L 0.6100 . ?
C312 H31F 0.9800 . ?
C312 H31G 0.9800 . ?
C312 H31H 0.9800 . ?
C82 C86 1.486(16) . ?
C82 C90 1.532(15) . ?
C82 N18 1.542(15) . ?
C82 H82 1.0000 . ?
C83 C88 1.36(3) . ?
C83 O6 1.409(18) . ?
C83 C84 1.42(3) . ?
C84 C85 1.40(3) . ?
C84 H84A 0.9500 . ?
C85 C86 1.36(3) . ?
C85 H85A 0.9500 . ?
C86 C87 1.38(3) . ?
C87 C88 1.41(3) . ?
C87 H87A 0.9500 . ?
C88 H88A 0.9500 . ?
O6 C89 1.427(19) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C82' N18 1.521(14) . ?
C82' C86' 1.521(15) . ?
C82' C90' 1.528(14) . ?
C82' H82A 1.0000 . ?
C83' C88' 1.31(3) . ?
C83' O6' 1.387(16) . ?
C83' C84' 1.42(3) . ?
C84' C85' 1.29(2) . ?
C84' H84B 0.9500 . ?
C85' C86' 1.34(2) . ?
C85' H85B 0.9500 . ?
C86' C87' 1.34(2) . ?
C87' C88' 1.45(2) . ?
C87' H87B 0.9500 . ?
C88' H88B 0.9500 . ?
O6' C89' 1.399(16) . ?
C89' H89D 0.9800 . ?
C89' H89E 0.9800 . ?
C89' H89F 0.9800 . ?
C90' H90D 0.9800 . ?
C90' H90E 0.9800 . ?
C90' H90F 0.9800 . ?
C1 N1 1.474(11) . ?
C1 C2 1.523(13) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.531(12) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.500(12) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N4 1.468(10) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 N2 1.334(11) . ?
C5 N1 1.364(11) . ?
C5 C8 1.426(11) . ?
C6 C7 1.347(12) . ?
C6 N2 1.360(10) . ?
C6 H6A 0.9500 . ?
C7 N1 1.362(11) . ?
C7 H7A 0.9500 . ?
C8 N3 1.289(10) . ?
C8 H8A 0.9500 . ?
C9 C17 1.489(14) . ?
C9 N3 1.491(10) . ?
C9 C13 1.503(15) . ?
C9 H9A 1.0000 . ?
C10 C15 1.353(15) . ?
C10 O1 1.369(14) . ?
C10 C11 1.398(19) . ?
C11 C12 1.385(17) . ?
C11 H11A 0.9500 . ?
C12 C13 1.377(13) . ?
C12 H12A 0.9500 . ?
C13 C14 1.396(14) . ?
C14 C15 1.404(15) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 O1 1.424(15) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 N4 1.338(10) . ?
C18 N5 1.349(10) . ?
C18 C21 1.428(11) . ?
C19 N5 1.346(11) . ?
C19 C20 1.362(11) . ?
C19 H19A 0.9500 . ?
C20 N4 1.377(11) . ?
C20 H20A 0.9500 . ?
C21 N6 1.302(10) . ?
C21 H21A 0.9500 . ?
C22 N6 1.464(10) . ?
C22 C30 1.517(12) . ?
C22 C26 1.539(11) . ?
C22 H22A 1.0000 . ?
C23 C24 1.365(12) . ?
C23 O2 1.379(11) . ?
C23 C28 1.390(13) . ?
C24 C25 1.372(12) . ?
C24 H24A 0.9500 . ?
C25 C26 1.394(12) . ?
C25 H25A 0.9500 . ?
C26 C27 1.384(12) . ?
C27 C28 1.395(12) . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
C29 O2 1.422(12) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 N7 1.463(11) . ?
C31 C32 1.548(12) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.495(12) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.516(12) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 N10 1.442(12) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 N8 1.335(10) . ?
C35 N7 1.348(10) . ?
C35 C38 1.451(12) . ?
C36 C37 1.359(12) . ?
C36 N8 1.367(11) . ?
C36 H36A 0.9500 . ?
C37 N7 1.354(12) . ?
C37 H37A 0.9500 . ?
C38 N9 1.282(10) . ?
C38 H38A 0.9500 . ?
C39 N9 1.488(11) . ?
C39 C47 1.498(12) . ?
C39 C43 1.513(12) . ?
C39 H39A 1.0000 . ?
C40 O3 1.374(10) . ?
C40 C45 1.394(12) . ?
C40 C41 1.404(12) . ?
C41 C42 1.368(11) . ?
C41 H41A 0.9500 . ?
C42 C43 1.405(11) . ?
C42 H42A 0.9500 . ?
C43 C44 1.395(12) . ?
C44 C45 1.392(13) . ?
C44 H44A 0.9500 . ?
C45 H45A 0.9500 . ?
C46 O3 1.413(11) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 N11 1.312(11) . ?
C48 N10 1.367(11) . ?
C48 C51 1.438(12) . ?
C49 C50 1.379(13) . ?
C49 N11 1.389(10) . ?
C49 H49A 0.9500 . ?
C50 N10 1.347(11) . ?
C50 H50A 0.9500 . ?
C51 N12 1.324(12) . ?
C51 H51A 0.9500 . ?
C52 N12 1.486(10) . ?
C52 C56 1.514(14) . ?
C52 C60 1.525(16) . ?
C52 H52A 1.0000 . ?
C53 O4 1.372(14) . ?
C53 C54 1.380(16) . ?
C53 C58 1.398(15) . ?
C54 C55 1.373(17) . ?
C54 H54A 0.9500 . ?
C55 C56 1.390(14) . ?
C55 H55A 0.9500 . ?
C56 C57 1.368(12) . ?
C57 C58 1.366(14) . ?
C57 H57A 0.9500 . ?
C58 H58A 0.9500 . ?
C59 O4 1.408(17) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 N13 1.489(12) . ?
C61 C62 1.524(14) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.547(13) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.518(14) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 N16 1.484(11) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 N14 1.327(10) . ?
C65 N13 1.333(11) . ?
C65 C68 1.457(12) . ?
C66 C67 1.325(13) . ?
C66 N14 1.374(11) . ?
C66 H66A 0.9500 . ?
C67 N13 1.367(12) . ?
C67 H67A 0.9500 . ?
C68 N15 1.274(11) . ?
C68 H68A 0.9500 . ?
C69 N15 1.503(10) . ?
C69 C73 1.506(12) . ?
C69 C77 1.548(12) . ?
C69 H69A 1.0000 . ?
C70 C75 1.370(15) . ?
C70 O5 1.374(11) . ?
C70 C71 1.383(13) . ?
C71 C72 1.391(12) . ?
C71 H71A 0.9500 . ?
C72 C73 1.370(13) . ?
C72 H72A 0.9500 . ?
C73 C74 1.434(12) . ?
C74 C75 1.340(14) . ?
C74 H74A 0.9500 . ?
C75 H75A 0.9500 . ?
C76 O5 1.417(14) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 N16 1.336(11) . ?
C78 N17 1.342(11) . ?
C78 C81 1.406(12) . ?
C79 C80 1.353(13) . ?
C79 N17 1.369(11) . ?
C79 H79A 0.9500 . ?
C80 N16 1.354(11) . ?
C80 H80A 0.9500 . ?
C81 N18 1.267(11) . ?
C81 H81A 0.9500 . ?
C91 N19 1.463(10) . ?
C91 C92 1.516(12) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 C93 1.530(14) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.536(12) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 N22 1.456(11) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 N19 1.350(11) . ?
C95 N20 1.355(10) . ?
C95 C98 1.401(11) . ?
C96 C97 1.376(12) . ?
C96 N20 1.390(10) . ?
C96 H96A 0.9500 . ?
C97 N19 1.380(11) . ?
C97 H97A 0.9500 . ?
C98 N21 1.307(10) . ?
C98 H98A 0.9500 . ?
C99 N21 1.496(10) . ?
C99 C103 1.525(13) . ?
C99 C107 1.527(12) . ?
C99 H99A 1.0000 . ?
C100 O7 1.340(13) . ?
C100 C101 1.401(14) . ?
C100 C105 1.404(16) . ?
C101 C102 1.370(14) . ?
C101 H10A 0.9500 . ?
C102 C103 1.394(12) . ?
C102 H10B 0.9500 . ?
C103 C104 1.368(13) . ?
C104 C105 1.368(17) . ?
C104 H10C 0.9500 . ?
C105 H10D 0.9500 . ?
C106 O7 1.401(16) . ?
C106 H10E 0.9800 . ?
C106 H10F 0.9800 . ?
C106 H10G 0.9800 . ?
C107 H10H 0.9800 . ?
C107 H10I 0.9800 . ?
C107 H10J 0.9800 . ?
C108 N23 1.325(11) . ?
C108 N22 1.369(11) . ?
C108 C111 1.408(14) . ?
C109 N23 1.380(12) . ?
C109 C110 1.392(12) . ?
C109 H10K 0.9500 . ?
C110 N22 1.360(13) . ?
C110 H11B 0.9500 . ?
C111 N24 1.315(12) . ?
C111 H11C 0.9500 . ?
C112 N24 1.487(13) . ?
C112 C120 1.513(13) . ?
C112 C116 1.534(16) . ?
C112 H11D 1.0000 . ?
C113 C118 1.360(17) . ?
C113 O8 1.397(15) . ?
C113 C114 1.427(15) . ?
C114 C115 1.365(16) . ?
C114 H11E 0.9500 . ?
C115 C116 1.375(13) . ?
C115 H11F 0.9500 . ?
C116 C117 1.379(15) . ?
C117 C118 1.420(19) . ?
C117 H11G 0.9500 . ?
C118 H11H 0.9500 . ?
C119 O8 1.393(15) . ?
C119 H11I 0.9800 . ?
C119 H11J 0.9800 . ?
C119 H11K 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C120 H12D 0.9800 . ?
C121 N25 1.458(12) . ?
C121 C122 1.533(13) . ?
C121 H12E 0.9900 . ?
C121 H12F 0.9900 . ?
C122 C123 1.523(13) . ?
C122 H12G 0.9900 . ?
C122 H12H 0.9900 . ?
C123 C124 1.513(13) . ?
C123 H12I 0.9900 . ?
C123 H12J 0.9900 . ?
C124 N28 1.458(11) . ?
C124 H12K 0.9900 . ?
C124 H12L 0.9900 . ?
C125 N26 1.323(11) . ?
C125 N25 1.363(11) . ?
C125 C128 1.435(12) . ?
C126 N26 1.357(11) . ?
C126 C127 1.372(14) . ?
C126 H12M 0.9500 . ?
C127 N25 1.360(12) . ?
C127 H12N 0.9500 . ?
C128 N27 1.293(11) . ?
C128 H12O 0.9500 . ?
C129 C133 1.506(11) . ?
C129 C137 1.521(13) . ?
C129 N27 1.526(10) . ?
C129 H12P 1.0000 . ?
C130 O9 1.377(11) . ?
C130 C135 1.378(15) . ?
C130 C131 1.386(15) . ?
C131 C132 1.389(13) . ?
C131 H13A 0.9500 . ?
C132 C133 1.383(12) . ?
C132 H13B 0.9500 . ?
C133 C134 1.411(12) . ?
C134 C135 1.365(13) . ?
C134 H13C 0.9500 . ?
C135 H13D 0.9500 . ?
C136 O9 1.410(15) . ?
C136 H13E 0.9800 . ?
C136 H13F 0.9800 . ?
C136 H13G 0.9800 . ?
C137 H13H 0.9800 . ?
C137 H13I 0.9800 . ?
C137 H13J 0.9800 . ?
C138 N29 1.308(11) . ?
C138 N28 1.364(11) . ?
C138 C141 1.407(13) . ?
C139 N29 1.367(11) . ?
C139 C140 1.377(13) . ?
C139 H13K 0.9500 . ?
C140 N28 1.378(12) . ?
C140 H14B 0.9500 . ?
C141 N30 1.307(13) . ?
C141 H14C 0.9500 . ?
C142 N30 1.475(12) . ?
C142 C150 1.537(16) . ?
C142 C146 1.542(15) . ?
C142 H14D 1.0000 . ?
C143 C144 1.352(15) . ?
C143 O10 1.404(14) . ?
C143 C148 1.414(18) . ?
C144 C145 1.357(14) . ?
C144 H14E 0.9500 . ?
C145 C146 1.383(14) . ?
C145 H14F 0.9500 . ?
C146 C147 1.412(15) . ?
C147 C148 1.350(17) . ?
C147 H14G 0.9500 . ?
C148 H14H 0.9500 . ?
C149 O10 1.421(16) . ?
C149 H14I 0.9800 . ?
C149 H14J 0.9800 . ?
C149 H14K 0.9800 . ?
C150 H15B 0.9800 . ?
C150 H15C 0.9800 . ?
C150 H15D 0.9800 . ?
C151 N31 1.468(12) . ?
C151 C152 1.526(13) . ?
C151 H15E 0.9900 . ?
C151 H15F 0.9900 . ?
C152 C153 1.550(13) . ?
C152 H15G 0.9900 . ?
C152 H15H 0.9900 . ?
C153 C154 1.498(13) . ?
C153 H15I 0.9900 . ?
C153 H15J 0.9900 . ?
C154 N34 1.452(11) . ?
C154 H15K 0.9900 . ?
C154 H15L 0.9900 . ?
C155 N32 1.308(11) . ?
C155 N31 1.347(12) . ?
C155 C158 1.477(12) . ?
C156 N32 1.350(10) . ?
C156 C157 1.368(13) . ?
C156 H15M 0.9500 . ?
C157 N31 1.367(12) . ?
C157 H15N 0.9500 . ?
C158 N33 1.253(13) . ?
C158 H15O 0.9500 . ?
C159 N33 1.497(12) . ?
C159 C163 1.526(13) . ?
C159 C167 1.544(15) . ?
C159 H15P 1.0000 . ?
C160 C165 1.339(19) . ?
C160 C161 1.377(17) . ?
C160 O11 1.437(14) . ?
C161 C162 1.335(14) . ?
C161 H16D 0.9500 . ?
C162 C163 1.393(16) . ?
C162 H16E 0.9500 . ?
C163 C164 1.377(16) . ?
C164 C165 1.417(16) . ?
C164 H16F 0.9500 . ?
C165 H16G 0.9500 . ?
C166 O11 1.30(2) . ?
C166 H16H 0.9800 . ?
C166 H16I 0.9800 . ?
C166 H16J 0.9800 . ?
C167 H16K 0.9800 . ?
C167 H16L 0.9800 . ?
C167 H16M 0.9800 . ?
C168 N35 1.327(11) . ?
C168 N34 1.368(11) . ?
C168 C171 1.405(13) . ?
C169 N35 1.392(10) . ?
C169 C170 1.393(12) . ?
C169 H16N 0.9500 . ?
C170 N34 1.379(11) . ?
C170 H17D 0.9500 . ?
C171 N36 1.307(13) . ?
C171 H17E 0.9500 . ?
C172 N36 1.510(12) . ?
C172 C180 1.520(17) . ?
C172 C176 1.531(17) . ?
C172 H17F 1.0000 . ?
C173 C174 1.31(2) . ?
C173 C178 1.335(19) . ?
C173 O12 1.390(18) . ?
C174 C175 1.48(2) . ?
C174 H17G 0.9500 . ?
C175 C176 1.364(18) . ?
C175 H175 0.9500 . ?
C176 C177 1.374(17) . ?
C177 C178 1.388(17) . ?
C177 H17J 0.9500 . ?
C178 H17K 0.9500 . ?
C179 O12 1.45(2) . ?
C179 H17L 0.9800 . ?
C179 H17M 0.9800 . ?
C179 H17N 0.9800 . ?
C180 H18A 0.9800 . ?
C180 H18B 0.9800 . ?
C180 H18C 0.9800 . ?
C181 N37 1.12(2) . ?
C181 C182 1.34(3) . ?
C182 H18D 0.9800 . ?
C182 H18E 0.9800 . ?
C182 H18F 0.9800 . ?
C183 N38 1.196(16) . ?
C183 C184 1.49(2) . ?
C184 H18G 0.9800 . ?
C184 H18H 0.9800 . ?
C184 H18I 0.9800 . ?
C185 N39 1.19(3) . ?
C185 C186 1.54(3) . ?
C186 H18J 0.9800 . ?
C186 H18K 0.9800 . ?
C186 H18L 0.9800 . ?
C187 C188 1.502(19) . ?
C187 H18Q 0.9800 . ?
C187 H18R 0.9800 . ?
C187 H18S 0.9800 . ?
C188 O45 1.401(16) . ?
C188 H18M 0.9900 . ?
C188 H18N 0.9900 . ?
C189 O45 1.412(19) . ?
C189 C190 1.54(2) . ?
C189 H18O 0.9900 . ?
C189 H18P 0.9900 . ?
C190 H19H 0.9800 . ?
C190 H19I 0.9800 . ?
C190 H19J 0.9800 . ?
C191 N40 1.13(3) . ?
C191 C192 1.38(4) . ?
C192 H19E 0.9800 . ?
C192 H19F 0.9800 . ?
C192 H19G 0.9800 . ?
C193 N41 1.074(19) . ?
C193 C194 1.35(2) . ?
C194 H19B 0.9800 . ?
C194 H19C 0.9800 . ?
C194 H19D 0.9800 . ?
C195 N42 1.09(3) . ?
C195 C196 1.54(4) . ?
C196 H19P 0.9599 . ?
C196 H19N 0.9601 . ?
C196 H19O 0.9600 . ?
C197 N43 1.168(17) . ?
C197 C198 1.49(2) . ?
C198 H19S 0.9600 . ?
C198 H19Q 0.9599 . ?
C198 H19R 0.9600 . ?
C199 C200 1.514(16) . ?
C199 H19K 0.9800 . ?
C199 H19L 0.9800 . ?
C199 H19M 0.9800 . ?
C200 O47 1.393(19) . ?
C200 H20H 0.9900 . ?
C200 H20I 0.9900 . ?
C201 O47 1.43(2) . ?
C201 C202 1.591(17) . ?
C201 H20J 0.9900 . ?
C201 H20K 0.9900 . ?
C202 H20P 0.9800 . ?
C202 H20Q 0.9800 . ?
C202 H20R 0.9800 . ?
C203 N44 1.172(15) . ?
C203 C204 1.437(16) . ?
C204 H20E 0.9800 . ?
C204 H20F 0.9800 . ?
C204 H20G 0.9800 . ?
C205 N45 1.14(2) . ?
C205 C206 1.37(3) . ?
C206 H20B 0.9800 . ?
C206 H20C 0.9800 . ?
C206 H20D 0.9800 . ?
C303 N44' 1.159(17) . ?
C303 C304 1.455(17) . ?
C304 H30D 0.9800 . ?
C304 H30E 0.9800 . ?
C304 H30F 0.9800 . ?
Cl1 O14 1.386(9) . ?
Cl1 O15 1.407(10) . ?
Cl1 O13 1.413(7) . ?
Cl1 O16 1.431(11) . ?
Cl2 O19 1.407(8) . ?
Cl2 O18 1.412(8) . ?
Cl2 O17 1.433(9) . ?
Cl2 O20 1.444(9) . ?
Cl3 O23 1.394(10) . ?
Cl3 O22 1.400(9) . ?
Cl3 O24 1.429(10) . ?
Cl3 O21 1.464(10) . ?
Cl4 O26 1.355(12) . ?
Cl4 O27 1.402(12) . ?
Cl4 O25 1.416(10) . ?
Cl4 O28 1.472(12) . ?
Cl5 O29' 1.398(12) . ?
Cl5 O32 1.409(11) . ?
Cl5 O30 1.417(11) . ?
Cl5 O31' 1.428(12) . ?
Cl5 O32' 1.430(12) . ?
Cl5 O31 1.438(11) . ?
Cl5 O29 1.468(11) . ?
Cl5 O30' 1.474(12) . ?
Cl6 O35 1.374(11) . ?
Cl6 O34' 1.392(10) . ?
Cl6 O33 1.407(11) . ?
Cl6 O36' 1.416(10) . ?
Cl6 O36 1.426(11) . ?
Cl6 O35' 1.432(9) . ?
Cl6 O33' 1.435(9) . ?
Cl6 O34 1.476(11) . ?
Cl7 O40 1.333(11) . ?
Cl7 O37 1.423(12) . ?
Cl7 O38 1.423(10) . ?
Cl7 O39 1.442(11) . ?
Cl8 O42 1.364(13) . ?
Cl8 O41 1.385(11) . ?
Cl8 O44 1.425(13) . ?
Cl8 O43 1.426(13) . ?
Cl4' O26' 1.376(12) . ?
Cl4' O28' 1.396(13) . ?
Cl4' O27' 1.425(13) . ?
Cl4' O25' 1.437(13) . ?
Cl8' O42' 1.348(13) . ?
Cl8' O43' 1.384(13) . ?
Cl8' O41' 1.410(13) . ?
Cl8' O44' 1.466(14) . ?
Fe1 N2 1.947(7) . ?
Fe1 N14 1.963(7) . ?
Fe1 N8 1.963(7) . ?
Fe1 N15 1.993(7) . ?
Fe1 N3 2.010(7) . ?
Fe1 N9 2.018(7) . ?
Fe2 N20 1.936(7) . ?
Fe2 N26 1.949(7) . ?
Fe2 N5 1.958(6) . ?
Fe2 N21 1.994(6) . ?
Fe2 N27 2.020(7) . ?
Fe2 N6 2.032(7) . ?
Fe3 N11 1.932(7) . ?
Fe3 N23 1.939(8) . ?
Fe3 N32 1.953(7) . ?
Fe3 N12 1.978(8) . ?
Fe3 N33 1.998(8) . ?
Fe3 N24 2.009(8) . ?
Fe4 N35 1.940(7) . ?
Fe4 N17 1.950(7) . ?
Fe4 N29 1.965(7) . ?
Fe4 N36 1.997(8) . ?
Fe4 N30 2.024(8) . ?
Fe4 N18 2.039(8) . ?
N44' H21C 1.2685 . ?
O46 H46F 0.8500 . ?
O46 H46G 0.8503 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N48 C215 C216 157(5) . . ?
C215 C216 H21C 109.4 . . ?
C215 C216 H21D 109.2 . . ?
H21C C216 H21D 107.3 . . ?
C215 C216 H21B 114.6 . . ?
H21C C216 H21B 108.0 . . ?
H21D C216 H21B 108.0 . . ?
N48' C315 C316 154(4) . . ?
C315 C316 H31C 109.5 . . ?
C315 C316 H31D 109.5 . . ?
H31C C316 H31D 109.5 . . ?
C315 C316 H31E 109.5 . . ?
H31C C316 H31E 109.5 . . ?
H31D C316 H31E 109.5 . . ?
N46 C211 C212 171(3) . . ?
C211 C212 H21E 109.5 . . ?
C211 C212 H21F 109.5 . . ?
H21E C212 H21F 109.5 . . ?
C211 C212 H21G 109.5 . . ?
H21E C212 H21G 109.5 . . ?
H21F C212 H21G 109.5 . . ?
N47 C213 C214 177(4) . . ?
C213 C214 H21M 114.1 . . ?
C213 C214 H21K 103.5 . . ?
H21M C214 H21K 112.7 . . ?
C213 C214 H21L 106.9 . . ?
H21M C214 H21L 112.7 . . ?
H21K C214 H21L 106.3 . . ?
N46' C311 C312 170(4) . . ?
N46' C311 H21L 154.3 . . ?
C312 C311 H21L 24.8 . . ?
C311 C312 H21M 171.9 . . ?
C311 C312 H21K 78.8 . . ?
H21M C312 H21K 93.2 . . ?
C311 C312 H21L 66.1 . . ?
H21M C312 H21L 121.5 . . ?
H21K C312 H21L 144.3 . . ?
C311 C312 H31F 109.5 . . ?
H21M C312 H31F 65.7 . . ?
H21K C312 H31F 69.4 . . ?
H21L C312 H31F 115.3 . . ?
C311 C312 H31G 109.5 . . ?
H21M C312 H31G 67.7 . . ?
H21K C312 H31G 63.8 . . ?
H21L C312 H31G 133.7 . . ?
H31F C312 H31G 109.5 . . ?
C311 C312 H31H 109.5 . . ?
H21M C312 H31H 78.5 . . ?
H21K C312 H31H 171.1 . . ?
H21L C312 H31H 44.5 . . ?
H31F C312 H31H 109.5 . . ?
H31G C312 H31H 109.5 . . ?
C86 C82 C90 111.2(12) . . ?
C86 C82 N18 115.8(12) . . ?
C90 C82 N18 113.5(12) . . ?
C86 C82 H82 105.1 . . ?
C90 C82 H82 105.1 . . ?
N18 C82 H82 105.1 . . ?
C88 C83 O6 119(2) . . ?
C88 C83 C84 125(2) . . ?
O6 C83 C84 116(2) . . ?
C85 C84 C83 110(2) . . ?
C85 C84 H84A 124.8 . . ?
C83 C84 H84A 124.8 . . ?
C86 C85 C84 130(3) . . ?
C86 C85 H85A 115.0 . . ?
C84 C85 H85A 115.0 . . ?
C85 C86 C87 115.1(18) . . ?
C85 C86 C82 123(2) . . ?
C87 C86 C82 121.8(17) . . ?
C86 C87 C88 121(2) . . ?
C86 C87 H87A 119.5 . . ?
C88 C87 H87A 119.5 . . ?
C83 C88 C87 119(2) . . ?
C83 C88 H88A 120.6 . . ?
C87 C88 H88A 120.6 . . ?
C83 O6 C89 119(2) . . ?
O6 C89 H89A 109.5 . . ?
O6 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
O6 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C82 C90 H90A 109.5 . . ?
C82 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C82 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
N18 C82' C86' 111.1(10) . . ?
N18 C82' C90' 114.5(11) . . ?
C86' C82' C90' 109.7(11) . . ?
N18 C82' H82A 107.0 . . ?
C86' C82' H82A 107.0 . . ?
C90' C82' H82A 107.0 . . ?
C88' C83' O6' 126(2) . . ?
C88' C83' C84' 118.9(18) . . ?
O6' C83' C84' 115.4(19) . . ?
C85' C84' C83' 121(2) . . ?
C85' C84' H84B 119.4 . . ?
C83' C84' H84B 119.4 . . ?
C84' C85' C86' 124(2) . . ?
C84' C85' H85B 118.1 . . ?
C86' C85' H85B 118.1 . . ?
C87' C86' C85' 116.0(15) . . ?
C87' C86' C82' 122.9(14) . . ?
C85' C86' C82' 121.1(16) . . ?
C86' C87' C88' 123.0(18) . . ?
C86' C87' H87B 118.5 . . ?
C88' C87' H87B 118.5 . . ?
C83' C88' C87' 117(2) . . ?
C83' C88' H88B 121.5 . . ?
C87' C88' H88B 121.5 . . ?
C83' O6' C89' 123.9(17) . . ?
O6' C89' H89D 109.5 . . ?
O6' C89' H89E 109.5 . . ?
H89D C89' H89E 109.5 . . ?
O6' C89' H89F 109.5 . . ?
H89D C89' H89F 109.5 . . ?
H89E C89' H89F 109.5 . . ?
C82' C90' H90D 109.5 . . ?
C82' C90' H90E 109.5 . . ?
H90D C90' H90E 109.5 . . ?
C82' C90' H90F 109.5 . . ?
H90D C90' H90F 109.5 . . ?
H90E C90' H90F 109.5 . . ?
N1 C1 C2 110.8(7) . . ?
N1 C1 H1A 109.5 . . ?
C2 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
C1 C2 C3 113.7(7) . . ?
C1 C2 H2A 108.8 . . ?
C3 C2 H2A 108.8 . . ?
C1 C2 H2B 108.8 . . ?
C3 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C4 C3 C2 113.1(7) . . ?
C4 C3 H3A 109.0 . . ?
C2 C3 H3A 109.0 . . ?
C4 C3 H3B 109.0 . . ?
C2 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
N4 C4 C3 110.0(6) . . ?
N4 C4 H4A 109.7 . . ?
C3 C4 H4A 109.7 . . ?
N4 C4 H4B 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
N2 C5 N1 109.8(7) . . ?
N2 C5 C8 118.0(7) . . ?
N1 C5 C8 132.2(8) . . ?
C7 C6 N2 109.9(7) . . ?
C7 C6 H6A 125.0 . . ?
N2 C6 H6A 125.0 . . ?
C6 C7 N1 106.9(7) . . ?
C6 C7 H7A 126.5 . . ?
N1 C7 H7A 126.5 . . ?
N3 C8 C5 114.2(7) . . ?
N3 C8 H8A 122.9 . . ?
C5 C8 H8A 122.9 . . ?
C17 C9 N3 114.5(8) . . ?
C17 C9 C13 111.0(8) . . ?
N3 C9 C13 110.5(8) . . ?
C17 C9 H9A 106.8 . . ?
N3 C9 H9A 106.8 . . ?
C13 C9 H9A 106.8 . . ?
C15 C10 O1 117.2(12) . . ?
C15 C10 C11 120.0(11) . . ?
O1 C10 C11 122.8(10) . . ?
C12 C11 C10 117.6(10) . . ?
C12 C11 H11A 121.2 . . ?
C10 C11 H11A 121.2 . . ?
C13 C12 C11 124.1(11) . . ?
C13 C12 H12A 118.0 . . ?
C11 C12 H12A 118.0 . . ?
C12 C13 C14 116.8(10) . . ?
C12 C13 C9 120.0(10) . . ?
C14 C13 C9 122.9(8) . . ?
C13 C14 C15 119.8(9) . . ?
C13 C14 H14A 120.1 . . ?
C15 C14 H14A 120.1 . . ?
C10 C15 C14 121.5(11) . . ?
C10 C15 H15A 119.3 . . ?
C14 C15 H15A 119.3 . . ?
O1 C16 H16A 109.5 . . ?
O1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C9 C17 H17A 109.5 . . ?
C9 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C9 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C18 N5 109.4(7) . . ?
N4 C18 C21 133.5(7) . . ?
N5 C18 C21 117.1(7) . . ?
N5 C19 C20 108.9(8) . . ?
N5 C19 H19A 125.6 . . ?
C20 C19 H19A 125.6 . . ?
C19 C20 N4 106.7(7) . . ?
C19 C20 H20A 126.7 . . ?
N4 C20 H20A 126.7 . . ?
N6 C21 C18 114.8(7) . . ?
N6 C21 H21A 122.6 . . ?
C18 C21 H21A 122.6 . . ?
N6 C22 C30 116.2(7) . . ?
N6 C22 C26 109.8(6) . . ?
C30 C22 C26 109.0(7) . . ?
N6 C22 H22A 107.1 . . ?
C30 C22 H22A 107.1 . . ?
C26 C22 H22A 107.1 . . ?
C24 C23 O2 116.4(8) . . ?
C24 C23 C28 120.6(8) . . ?
O2 C23 C28 122.9(8) . . ?
C23 C24 C25 119.9(8) . . ?
C23 C24 H24A 120.1 . . ?
C25 C24 H24A 120.1 . . ?
C24 C25 C26 121.7(8) . . ?
C24 C25 H25A 119.1 . . ?
C26 C25 H25A 119.1 . . ?
C27 C26 C25 117.4(8) . . ?
C27 C26 C22 120.0(8) . . ?
C25 C26 C22 122.5(7) . . ?
C26 C27 C28 121.5(8) . . ?
C26 C27 H27A 119.3 . . ?
C28 C27 H27A 119.3 . . ?
C23 C28 C27 118.6(8) . . ?
C23 C28 H28A 120.7 . . ?
C27 C28 H28A 120.7 . . ?
O2 C29 H29A 109.5 . . ?
O2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C22 C30 H30A 109.5 . . ?
C22 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C22 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N7 C31 C32 110.4(7) . . ?
N7 C31 H31A 109.6 . . ?
C32 C31 H31A 109.6 . . ?
N7 C31 H31B 109.6 . . ?
C32 C31 H31B 109.6 . . ?
H31A C31 H31B 108.1 . . ?
C33 C32 C31 112.5(7) . . ?
C33 C32 H32A 109.1 . . ?
C31 C32 H32A 109.1 . . ?
C33 C32 H32B 109.1 . . ?
C31 C32 H32B 109.1 . . ?
H32A C32 H32B 107.8 . . ?
C32 C33 C34 114.3(7) . . ?
C32 C33 H33A 108.7 . . ?
C34 C33 H33A 108.7 . . ?
C32 C33 H33B 108.7 . . ?
C34 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
N10 C34 C33 112.7(7) . . ?
N10 C34 H34A 109.1 . . ?
C33 C34 H34A 109.1 . . ?
N10 C34 H34B 109.1 . . ?
C33 C34 H34B 109.1 . . ?
H34A C34 H34B 107.8 . . ?
N8 C35 N7 110.9(7) . . ?
N8 C35 C38 116.5(7) . . ?
N7 C35 C38 132.5(7) . . ?
C37 C36 N8 108.2(8) . . ?
C37 C36 H36A 125.9 . . ?
N8 C36 H36A 125.9 . . ?
N7 C37 C36 108.3(7) . . ?
N7 C37 H37A 125.9 . . ?
C36 C37 H37A 125.9 . . ?
N9 C38 C35 114.5(7) . . ?
N9 C38 H38A 122.7 . . ?
C35 C38 H38A 122.7 . . ?
N9 C39 C47 114.7(7) . . ?
N9 C39 C43 110.4(6) . . ?
C47 C39 C43 111.9(7) . . ?
N9 C39 H39A 106.4 . . ?
C47 C39 H39A 106.4 . . ?
C43 C39 H39A 106.4 . . ?
O3 C40 C45 123.3(8) . . ?
O3 C40 C41 116.2(7) . . ?
C45 C40 C41 120.5(8) . . ?
C42 C41 C40 119.9(8) . . ?
C42 C41 H41A 120.1 . . ?
C40 C41 H41A 120.1 . . ?
C41 C42 C43 121.7(8) . . ?
C41 C42 H42A 119.1 . . ?
C43 C42 H42A 119.1 . . ?
C44 C43 C42 116.9(8) . . ?
C44 C43 C39 119.5(7) . . ?
C42 C43 C39 123.6(7) . . ?
C45 C44 C43 123.2(8) . . ?
C45 C44 H44A 118.4 . . ?
C43 C44 H44A 118.4 . . ?
C44 C45 C40 117.8(8) . . ?
C44 C45 H45A 121.1 . . ?
C40 C45 H45A 121.1 . . ?
O3 C46 H46A 109.5 . . ?
O3 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
O3 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C39 C47 H47A 109.5 . . ?
C39 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C39 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N11 C48 N10 112.5(7) . . ?
N11 C48 C51 116.9(8) . . ?
N10 C48 C51 130.6(8) . . ?
C50 C49 N11 107.3(8) . . ?
C50 C49 H49A 126.4 . . ?
N11 C49 H49A 126.4 . . ?
N10 C50 C49 108.9(8) . . ?
N10 C50 H50A 125.6 . . ?
C49 C50 H50A 125.6 . . ?
N12 C51 C48 112.0(8) . . ?
N12 C51 H51A 124.0 . . ?
C48 C51 H51A 124.0 . . ?
N12 C52 C56 111.1(7) . . ?
N12 C52 C60 115.1(9) . . ?
C56 C52 C60 110.7(8) . . ?
N12 C52 H52A 106.4 . . ?
C56 C52 H52A 106.4 . . ?
C60 C52 H52A 106.4 . . ?
O4 C53 C54 124.2(11) . . ?
O4 C53 C58 115.4(11) . . ?
C54 C53 C58 120.4(11) . . ?
C55 C54 C53 117.5(11) . . ?
C55 C54 H54A 121.2 . . ?
C53 C54 H54A 121.2 . . ?
C54 C55 C56 123.3(10) . . ?
C54 C55 H55A 118.4 . . ?
C56 C55 H55A 118.4 . . ?
C57 C56 C55 117.7(10) . . ?
C57 C56 C52 121.6(9) . . ?
C55 C56 C52 120.8(9) . . ?
C58 C57 C56 121.1(10) . . ?
C58 C57 H57A 119.5 . . ?
C56 C57 H57A 119.5 . . ?
C57 C58 C53 120.1(10) . . ?
C57 C58 H58A 120.0 . . ?
C53 C58 H58A 120.0 . . ?
O4 C59 H59A 109.5 . . ?
O4 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
O4 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C52 C60 H60A 109.5 . . ?
C52 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C52 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N13 C61 C62 110.1(8) . . ?
N13 C61 H61A 109.7 . . ?
C62 C61 H61A 109.7 . . ?
N13 C61 H61B 109.7 . . ?
C62 C61 H61B 109.7 . . ?
H61A C61 H61B 108.2 . . ?
C61 C62 C63 113.8(8) . . ?
C61 C62 H62A 108.8 . . ?
C63 C62 H62A 108.8 . . ?
C61 C62 H62B 108.8 . . ?
C63 C62 H62B 108.8 . . ?
H62A C62 H62B 107.7 . . ?
C64 C63 C62 113.5(8) . . ?
C64 C63 H63A 108.9 . . ?
C62 C63 H63A 108.9 . . ?
C64 C63 H63B 108.9 . . ?
C62 C63 H63B 108.9 . . ?
H63A C63 H63B 107.7 . . ?
N16 C64 C63 111.1(8) . . ?
N16 C64 H64A 109.4 . . ?
C63 C64 H64A 109.4 . . ?
N16 C64 H64B 109.4 . . ?
C63 C64 H64B 109.4 . . ?
H64A C64 H64B 108.0 . . ?
N14 C65 N13 110.4(7) . . ?
N14 C65 C68 118.0(7) . . ?
N13 C65 C68 131.6(8) . . ?
C67 C66 N14 108.5(8) . . ?
C67 C66 H66A 125.7 . . ?
N14 C66 H66A 125.7 . . ?
C66 C67 N13 108.0(8) . . ?
C66 C67 H67A 126.0 . . ?
N13 C67 H67A 126.0 . . ?
N15 C68 C65 112.1(7) . . ?
N15 C68 H68A 123.9 . . ?
C65 C68 H68A 123.9 . . ?
N15 C69 C73 109.4(7) . . ?
N15 C69 C77 114.6(7) . . ?
C73 C69 C77 111.0(7) . . ?
N15 C69 H69A 107.2 . . ?
C73 C69 H69A 107.2 . . ?
C77 C69 H69A 107.2 . . ?
C75 C70 O5 116.2(9) . . ?
C75 C70 C71 120.0(9) . . ?
O5 C70 C71 123.8(9) . . ?
C70 C71 C72 118.5(9) . . ?
C70 C71 H71A 120.8 . . ?
C72 C71 H71A 120.8 . . ?
C73 C72 C71 122.8(9) . . ?
C73 C72 H72A 118.6 . . ?
C71 C72 H72A 118.6 . . ?
C72 C73 C74 116.3(8) . . ?
C72 C73 C69 124.8(8) . . ?
C74 C73 C69 118.8(8) . . ?
C75 C74 C73 121.0(9) . . ?
C75 C74 H74A 119.5 . . ?
C73 C74 H74A 119.5 . . ?
C74 C75 C70 121.4(9) . . ?
C74 C75 H75A 119.3 . . ?
C70 C75 H75A 119.3 . . ?
O5 C76 H76A 109.5 . . ?
O5 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
O5 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C69 C77 H77A 109.5 . . ?
C69 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C69 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
N16 C78 N17 110.9(8) . . ?
N16 C78 C81 132.4(8) . . ?
N17 C78 C81 116.7(8) . . ?
C80 C79 N17 110.5(8) . . ?
C80 C79 H79A 124.7 . . ?
N17 C79 H79A 124.7 . . ?
C79 C80 N16 106.0(8) . . ?
C79 C80 H80A 127.0 . . ?
N16 C80 H80A 127.0 . . ?
N18 C81 C78 116.1(8) . . ?
N18 C81 H81A 121.9 . . ?
C78 C81 H81A 121.9 . . ?
N19 C91 C92 111.5(7) . . ?
N19 C91 H91A 109.3 . . ?
C92 C91 H91A 109.3 . . ?
N19 C91 H91B 109.3 . . ?
C92 C91 H91B 109.3 . . ?
H91A C91 H91B 108.0 . . ?
C91 C92 C93 113.8(7) . . ?
C91 C92 H92A 108.8 . . ?
C93 C92 H92A 108.8 . . ?
C91 C92 H92B 108.8 . . ?
C93 C92 H92B 108.8 . . ?
H92A C92 H92B 107.7 . . ?
C92 C93 C94 113.2(7) . . ?
C92 C93 H93A 108.9 . . ?
C94 C93 H93A 108.9 . . ?
C92 C93 H93B 108.9 . . ?
C94 C93 H93B 108.9 . . ?
H93A C93 H93B 107.7 . . ?
N22 C94 C93 111.4(7) . . ?
N22 C94 H94A 109.3 . . ?
C93 C94 H94A 109.3 . . ?
N22 C94 H94B 109.3 . . ?
C93 C94 H94B 109.3 . . ?
H94A C94 H94B 108.0 . . ?
N19 C95 N20 110.5(7) . . ?
N19 C95 C98 132.8(7) . . ?
N20 C95 C98 116.7(7) . . ?
C97 C96 N20 108.2(7) . . ?
C97 C96 H96A 125.9 . . ?
N20 C96 H96A 125.9 . . ?
C96 C97 N19 107.3(7) . . ?
C96 C97 H97A 126.4 . . ?
N19 C97 H97A 126.4 . . ?
N21 C98 C95 114.7(7) . . ?
N21 C98 H98A 122.6 . . ?
C95 C98 H98A 122.6 . . ?
N21 C99 C103 109.6(7) . . ?
N21 C99 C107 116.1(8) . . ?
C103 C99 C107 109.9(7) . . ?
N21 C99 H99A 106.9 . . ?
C103 C99 H99A 106.9 . . ?
C107 C99 H99A 106.9 . . ?
O7 C100 C101 124.9(10) . . ?
O7 C100 C105 116.3(10) . . ?
C101 C100 C105 118.7(10) . . ?
C102 C101 C100 119.6(9) . . ?
C102 C101 H10A 120.2 . . ?
C100 C101 H10A 120.2 . . ?
C101 C102 C103 121.5(8) . . ?
C101 C102 H10B 119.3 . . ?
C103 C102 H10B 119.3 . . ?
C104 C103 C102 118.3(9) . . ?
C104 C103 C99 118.9(8) . . ?
C102 C103 C99 122.7(8) . . ?
C105 C104 C103 121.9(10) . . ?
C105 C104 H10C 119.0 . . ?
C103 C104 H10C 119.0 . . ?
C104 C105 C100 119.8(10) . . ?
C104 C105 H10D 120.1 . . ?
C100 C105 H10D 120.1 . . ?
O7 C106 H10E 109.5 . . ?
O7 C106 H10F 109.5 . . ?
H10E C106 H10F 109.5 . . ?
O7 C106 H10G 109.5 . . ?
H10E C106 H10G 109.5 . . ?
H10F C106 H10G 109.5 . . ?
C99 C107 H10H 109.5 . . ?
C99 C107 H10I 109.5 . . ?
H10H C107 H10I 109.5 . . ?
C99 C107 H10J 109.5 . . ?
H10H C107 H10J 109.5 . . ?
H10I C107 H10J 109.5 . . ?
N23 C108 N22 109.9(8) . . ?
N23 C108 C111 118.4(8) . . ?
N22 C108 C111 131.7(8) . . ?
N23 C109 C110 106.9(8) . . ?
N23 C109 H10K 126.5 . . ?
C110 C109 H10K 126.5 . . ?
N22 C110 C109 107.6(8) . . ?
N22 C110 H11B 126.2 . . ?
C109 C110 H11B 126.2 . . ?
N24 C111 C108 113.4(8) . . ?
N24 C111 H11C 123.3 . . ?
C108 C111 H11C 123.3 . . ?
N24 C112 C120 115.3(9) . . ?
N24 C112 C116 109.5(7) . . ?
C120 C112 C116 110.8(9) . . ?
N24 C112 H11D 107.0 . . ?
C120 C112 H11D 107.0 . . ?
C116 C112 H11D 107.0 . . ?
C118 C113 O8 125.4(11) . . ?
C118 C113 C114 120.1(13) . . ?
O8 C113 C114 114.4(11) . . ?
C115 C114 C113 118.8(11) . . ?
C115 C114 H11E 120.6 . . ?
C113 C114 H11E 120.6 . . ?
C114 C115 C116 122.6(10) . . ?
C114 C115 H11F 118.7 . . ?
C116 C115 H11F 118.7 . . ?
C115 C116 C117 118.0(11) . . ?
C115 C116 C112 124.0(9) . . ?
C117 C116 C112 117.9(10) . . ?
C116 C117 C118 121.7(11) . . ?
C116 C117 H11G 119.2 . . ?
C118 C117 H11G 119.2 . . ?
C113 C118 C117 118.5(11) . . ?
C113 C118 H11H 120.7 . . ?
C117 C118 H11H 120.7 . . ?
O8 C119 H11I 109.5 . . ?
O8 C119 H11J 109.5 . . ?
H11I C119 H11J 109.5 . . ?
O8 C119 H11K 109.5 . . ?
H11I C119 H11K 109.5 . . ?
H11J C119 H11K 109.5 . . ?
C112 C120 H12B 109.5 . . ?
C112 C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C112 C120 H12D 109.5 . . ?
H12B C120 H12D 109.5 . . ?
H12C C120 H12D 109.5 . . ?
N25 C121 C122 109.5(8) . . ?
N25 C121 H12E 109.8 . . ?
C122 C121 H12E 109.8 . . ?
N25 C121 H12F 109.8 . . ?
C122 C121 H12F 109.8 . . ?
H12E C121 H12F 108.2 . . ?
C123 C122 C121 113.1(8) . . ?
C123 C122 H12G 109.0 . . ?
C121 C122 H12G 109.0 . . ?
C123 C122 H12H 109.0 . . ?
C121 C122 H12H 109.0 . . ?
H12G C122 H12H 107.8 . . ?
C124 C123 C122 113.5(8) . . ?
C124 C123 H12I 108.9 . . ?
C122 C123 H12I 108.9 . . ?
C124 C123 H12J 108.9 . . ?
C122 C123 H12J 108.9 . . ?
H12I C123 H12J 107.7 . . ?
N28 C124 C123 112.8(8) . . ?
N28 C124 H12K 109.0 . . ?
C123 C124 H12K 109.0 . . ?
N28 C124 H12L 109.0 . . ?
C123 C124 H12L 109.0 . . ?
H12K C124 H12L 107.8 . . ?
N26 C125 N25 111.2(8) . . ?
N26 C125 C128 118.3(8) . . ?
N25 C125 C128 130.5(8) . . ?
N26 C126 C127 108.4(8) . . ?
N26 C126 H12M 125.8 . . ?
C127 C126 H12M 125.8 . . ?
N25 C127 C126 107.9(8) . . ?
N25 C127 H12N 126.1 . . ?
C126 C127 H12N 126.1 . . ?
N27 C128 C125 113.2(8) . . ?
N27 C128 H12O 123.4 . . ?
C125 C128 H12O 123.4 . . ?
C133 C129 C137 109.2(7) . . ?
C133 C129 N27 110.2(7) . . ?
C137 C129 N27 114.4(7) . . ?
C133 C129 H12P 107.6 . . ?
C137 C129 H12P 107.6 . . ?
N27 C129 H12P 107.6 . . ?
O9 C130 C135 114.2(10) . . ?
O9 C130 C131 125.1(10) . . ?
C135 C130 C131 120.6(9) . . ?
C130 C131 C132 120.2(9) . . ?
C130 C131 H13A 119.9 . . ?
C132 C131 H13A 119.9 . . ?
C133 C132 C131 119.5(9) . . ?
C133 C132 H13B 120.2 . . ?
C131 C132 H13B 120.2 . . ?
C132 C133 C134 119.3(8) . . ?
C132 C133 C129 124.4(8) . . ?
C134 C133 C129 116.3(8) . . ?
C135 C134 C133 120.8(9) . . ?
C135 C134 H13C 119.6 . . ?
C133 C134 H13C 119.6 . . ?
C134 C135 C130 119.6(10) . . ?
C134 C135 H13D 120.2 . . ?
C130 C135 H13D 120.2 . . ?
O9 C136 H13E 109.5 . . ?
O9 C136 H13F 109.5 . . ?
H13E C136 H13F 109.5 . . ?
O9 C136 H13G 109.5 . . ?
H13E C136 H13G 109.5 . . ?
H13F C136 H13G 109.5 . . ?
C129 C137 H13H 109.5 . . ?
C129 C137 H13I 109.5 . . ?
H13H C137 H13I 109.5 . . ?
C129 C137 H13J 109.5 . . ?
H13H C137 H13J 109.5 . . ?
H13I C137 H13J 109.5 . . ?
N29 C138 N28 110.2(8) . . ?
N29 C138 C141 119.4(8) . . ?
N28 C138 C141 130.3(9) . . ?
N29 C139 C140 108.3(8) . . ?
N29 C139 H13K 125.9 . . ?
C140 C139 H13K 125.9 . . ?
C139 C140 N28 106.3(8) . . ?
C139 C140 H14B 126.9 . . ?
N28 C140 H14B 126.9 . . ?
N30 C141 C138 113.8(8) . . ?
N30 C141 H14C 123.1 . . ?
C138 C141 H14C 123.1 . . ?
N30 C142 C150 115.0(10) . . ?
N30 C142 C146 110.2(8) . . ?
C150 C142 C146 110.1(9) . . ?
N30 C142 H14D 107.0 . . ?
C150 C142 H14D 107.0 . . ?
C146 C142 H14D 107.0 . . ?
C144 C143 O10 124.6(12) . . ?
C144 C143 C148 118.9(11) . . ?
O10 C143 C148 116.5(10) . . ?
C143 C144 C145 121.2(11) . . ?
C143 C144 H14E 119.4 . . ?
C145 C144 H14E 119.4 . . ?
C144 C145 C146 121.4(10) . . ?
C144 C145 H14F 119.3 . . ?
C146 C145 H14F 119.3 . . ?
C145 C146 C147 117.4(10) . . ?
C145 C146 C142 123.6(9) . . ?
C147 C146 C142 118.5(10) . . ?
C148 C147 C146 120.8(12) . . ?
C148 C147 H14G 119.6 . . ?
C146 C147 H14G 119.6 . . ?
C147 C148 C143 120.1(11) . . ?
C147 C148 H14H 120.0 . . ?
C143 C148 H14H 120.0 . . ?
O10 C149 H14I 109.5 . . ?
O10 C149 H14J 109.5 . . ?
H14I C149 H14J 109.5 . . ?
O10 C149 H14K 109.5 . . ?
H14I C149 H14K 109.5 . . ?
H14J C149 H14K 109.5 . . ?
C142 C150 H15B 109.5 . . ?
C142 C150 H15C 109.5 . . ?
H15B C150 H15C 109.5 . . ?
C142 C150 H15D 109.5 . . ?
H15B C150 H15D 109.5 . . ?
H15C C150 H15D 109.5 . . ?
N31 C151 C152 111.0(7) . . ?
N31 C151 H15E 109.4 . . ?
C152 C151 H15E 109.4 . . ?
N31 C151 H15F 109.4 . . ?
C152 C151 H15F 109.4 . . ?
H15E C151 H15F 108.0 . . ?
C151 C152 C153 114.5(8) . . ?
C151 C152 H15G 108.6 . . ?
C153 C152 H15G 108.6 . . ?
C151 C152 H15H 108.6 . . ?
C153 C152 H15H 108.6 . . ?
H15G C152 H15H 107.6 . . ?
C154 C153 C152 115.4(8) . . ?
C154 C153 H15I 108.4 . . ?
C152 C153 H15I 108.4 . . ?
C154 C153 H15J 108.4 . . ?
C152 C153 H15J 108.4 . . ?
H15I C153 H15J 107.5 . . ?
N34 C154 C153 111.0(7) . . ?
N34 C154 H15K 109.4 . . ?
C153 C154 H15K 109.4 . . ?
N34 C154 H15L 109.4 . . ?
C153 C154 H15L 109.4 . . ?
H15K C154 H15L 108.0 . . ?
N32 C155 N31 111.3(7) . . ?
N32 C155 C158 116.1(9) . . ?
N31 C155 C158 132.6(9) . . ?
N32 C156 C157 108.7(8) . . ?
N32 C156 H15M 125.7 . . ?
C157 C156 H15M 125.7 . . ?
N31 C157 C156 106.6(8) . . ?
N31 C157 H15N 126.7 . . ?
C156 C157 H15N 126.7 . . ?
N33 C158 C155 114.6(9) . . ?
N33 C158 H15O 122.7 . . ?
C155 C158 H15O 122.7 . . ?
N33 C159 C163 110.6(8) . . ?
N33 C159 C167 115.6(9) . . ?
C163 C159 C167 108.8(9) . . ?
N33 C159 H15P 107.1 . . ?
C163 C159 H15P 107.1 . . ?
C167 C159 H15P 107.1 . . ?
C165 C160 C161 119.7(11) . . ?
C165 C160 O11 126.3(13) . . ?
C161 C160 O11 113.9(12) . . ?
C162 C161 C160 120.6(12) . . ?
C162 C161 H16D 119.7 . . ?
C160 C161 H16D 119.7 . . ?
C161 C162 C163 122.3(10) . . ?
C161 C162 H16E 118.9 . . ?
C163 C162 H16E 118.9 . . ?
C164 C163 C162 117.1(10) . . ?
C164 C163 C159 118.0(11) . . ?
C162 C163 C159 124.8(10) . . ?
C163 C164 C165 120.0(13) . . ?
C163 C164 H16F 120.0 . . ?
C165 C164 H16F 120.0 . . ?
C160 C165 C164 120.2(13) . . ?
C160 C165 H16G 119.9 . . ?
C164 C165 H16G 119.9 . . ?
O11 C166 H16H 109.5 . . ?
O11 C166 H16I 109.5 . . ?
H16H C166 H16I 109.5 . . ?
O11 C166 H16J 109.5 . . ?
H16H C166 H16J 109.5 . . ?
H16I C166 H16J 109.5 . . ?
C159 C167 H16K 109.5 . . ?
C159 C167 H16L 109.5 . . ?
H16K C167 H16L 109.5 . . ?
C159 C167 H16M 109.5 . . ?
H16K C167 H16M 109.5 . . ?
H16L C167 H16M 109.5 . . ?
N35 C168 N34 110.9(7) . . ?
N35 C168 C171 118.2(8) . . ?
N34 C168 C171 130.9(9) . . ?
N35 C169 C170 108.2(7) . . ?
N35 C169 H16N 125.9 . . ?
C170 C169 H16N 125.9 . . ?
N34 C170 C169 106.5(7) . . ?
N34 C170 H17D 126.8 . . ?
C169 C170 H17D 126.8 . . ?
N36 C171 C168 113.5(9) . . ?
N36 C171 H17E 123.2 . . ?
C168 C171 H17E 123.2 . . ?
N36 C172 C180 113.3(10) . . ?
N36 C172 C176 109.7(9) . . ?
C180 C172 C176 111.4(10) . . ?
N36 C172 H17F 107.4 . . ?
C180 C172 H17F 107.4 . . ?
C176 C172 H17F 107.4 . . ?
C174 C173 C178 119.3(15) . . ?
C174 C173 O12 114.6(14) . . ?
C178 C173 O12 126.1(16) . . ?
C173 C174 C175 121.9(13) . . ?
C173 C174 H17G 119.1 . . ?
C175 C174 H17G 119.1 . . ?
C176 C175 C174 117.2(15) . . ?
C176 C175 H175 121.4 . . ?
C174 C175 H175 121.4 . . ?
C175 C176 C177 118.9(14) . . ?
C175 C176 C172 118.8(13) . . ?
C177 C176 C172 122.3(10) . . ?
C176 C177 C178 120.8(12) . . ?
C176 C177 H17J 119.6 . . ?
C178 C177 H17J 119.6 . . ?
C173 C178 C177 121.8(15) . . ?
C173 C178 H17K 119.1 . . ?
C177 C178 H17K 119.1 . . ?
O12 C179 H17L 109.5 . . ?
O12 C179 H17M 109.5 . . ?
H17L C179 H17M 109.5 . . ?
O12 C179 H17N 109.5 . . ?
H17L C179 H17N 109.5 . . ?
H17M C179 H17N 109.5 . . ?
C172 C180 H18A 109.5 . . ?
C172 C180 H18B 109.5 . . ?
H18A C180 H18B 109.5 . . ?
C172 C180 H18C 109.5 . . ?
H18A C180 H18C 109.5 . . ?
H18B C180 H18C 109.5 . . ?
N37 C181 C182 174(2) . . ?
C181 C182 H18D 109.5 . . ?
C181 C182 H18E 109.5 . . ?
H18D C182 H18E 109.5 . . ?
C181 C182 H18F 109.5 . . ?
H18D C182 H18F 109.5 . . ?
H18E C182 H18F 109.5 . . ?
N38 C183 C184 173.5(15) . . ?
C183 C184 H18G 109.5 . . ?
C183 C184 H18H 109.5 . . ?
H18G C184 H18H 109.5 . . ?
C183 C184 H18I 109.5 . . ?
H18G C184 H18I 109.5 . . ?
H18H C184 H18I 109.5 . . ?
N39 C185 C186 161(3) . . ?
C185 C186 H18J 109.5 . . ?
C185 C186 H18K 109.5 . . ?
H18J C186 H18K 109.5 . . ?
C185 C186 H18L 109.5 . . ?
H18J C186 H18L 109.5 . . ?
H18K C186 H18L 109.5 . . ?
C188 C187 H18Q 109.5 . . ?
C188 C187 H18R 109.5 . . ?
H18Q C187 H18R 109.5 . . ?
C188 C187 H18S 109.5 . . ?
H18Q C187 H18S 109.5 . . ?
H18R C187 H18S 109.5 . . ?
O45 C188 C187 104.9(12) . . ?
O45 C188 H18M 110.8 . . ?
C187 C188 H18M 110.8 . . ?
O45 C188 H18N 110.8 . . ?
C187 C188 H18N 110.8 . . ?
H18M C188 H18N 108.8 . . ?
O45 C189 C190 108.7(15) . . ?
O45 C189 H18O 109.9 . . ?
C190 C189 H18O 109.9 . . ?
O45 C189 H18P 109.9 . . ?
C190 C189 H18P 109.9 . . ?
H18O C189 H18P 108.3 . . ?
C189 C190 H19H 109.5 . . ?
C189 C190 H19I 109.5 . . ?
H19H C190 H19I 109.5 . . ?
C189 C190 H19J 109.5 . . ?
H19H C190 H19J 109.5 . . ?
H19I C190 H19J 109.5 . . ?
N40 C191 C192 174(3) . . ?
C191 C192 H19E 109.5 . . ?
C191 C192 H19F 109.5 . . ?
H19E C192 H19F 109.5 . . ?
C191 C192 H19G 109.5 . . ?
H19E C192 H19G 109.5 . . ?
H19F C192 H19G 109.5 . . ?
N41 C193 C194 170(2) . . ?
C193 C194 H19B 109.5 . . ?
C193 C194 H19C 109.5 . . ?
H19B C194 H19C 109.5 . . ?
C193 C194 H19D 109.5 . . ?
H19B C194 H19D 109.5 . . ?
H19C C194 H19D 109.5 . . ?
N42 C195 C196 179(4) . . ?
C195 C196 H19P 112.0 . . ?
C195 C196 H19N 107.7 . . ?
H19P C196 H19N 110.3 . . ?
C195 C196 H19O 108.6 . . ?
H19P C196 H19O 110.3 . . ?
H19N C196 H19O 107.8 . . ?
N43 C197 C198 177.8(17) . . ?
C197 C198 H19S 111.8 . . ?
C197 C198 H19Q 106.5 . . ?
H19S C198 H19Q 112.1 . . ?
C197 C198 H19R 107.3 . . ?
H19S C198 H19R 112.1 . . ?
H19Q C198 H19R 106.6 . . ?
C200 C199 H19K 109.5 . . ?
C200 C199 H19L 109.5 . . ?
H19K C199 H19L 109.5 . . ?
C200 C199 H19M 109.5 . . ?
H19K C199 H19M 109.5 . . ?
H19L C199 H19M 109.5 . . ?
O47 C200 C199 123.5(18) . . ?
O47 C200 H20H 106.5 . . ?
C199 C200 H20H 106.5 . . ?
O47 C200 H20I 106.5 . . ?
C199 C200 H20I 106.5 . . ?
H20H C200 H20I 106.5 . . ?
O47 C201 C202 114.8(16) . . ?
O47 C201 H20J 108.6 . . ?
C202 C201 H20J 108.6 . . ?
O47 C201 H20K 108.6 . . ?
C202 C201 H20K 108.6 . . ?
H20J C201 H20K 107.6 . . ?
C201 C202 H20P 109.5 . . ?
C201 C202 H20Q 109.5 . . ?
H20P C202 H20Q 109.5 . . ?
C201 C202 H20R 109.5 . . ?
H20P C202 H20R 109.5 . . ?
H20Q C202 H20R 109.5 . . ?
N44 C203 C204 169(3) . . ?
C203 C204 H20E 109.5 . . ?
C203 C204 H20F 109.5 . . ?
H20E C204 H20F 109.5 . . ?
C203 C204 H20G 109.5 . . ?
H20E C204 H20G 109.5 . . ?
H20F C204 H20G 109.5 . . ?
N45 C205 C206 166(2) . . ?
C205 C206 H20B 109.5 . . ?
C205 C206 H20C 109.5 . . ?
H20B C206 H20C 109.5 . . ?
C205 C206 H20D 109.5 . . ?
H20B C206 H20D 109.5 . . ?
H20C C206 H20D 109.5 . . ?
N44' C303 C304 165(5) . . ?
C303 C304 H30D 109.5 . . ?
C303 C304 H30E 109.5 . . ?
H30D C304 H30E 109.5 . . ?
C303 C304 H30F 109.5 . . ?
H30D C304 H30F 109.5 . . ?
H30E C304 H30F 109.5 . . ?
O14 Cl1 O15 111.1(7) . . ?
O14 Cl1 O13 111.9(6) . . ?
O15 Cl1 O13 111.2(6) . . ?
O14 Cl1 O16 110.2(9) . . ?
O15 Cl1 O16 104.1(6) . . ?
O13 Cl1 O16 108.1(7) . . ?
O19 Cl2 O18 110.8(6) . . ?
O19 Cl2 O17 108.7(7) . . ?
O18 Cl2 O17 109.4(6) . . ?
O19 Cl2 O20 109.6(6) . . ?
O18 Cl2 O20 109.3(6) . . ?
O17 Cl2 O20 109.1(5) . . ?
O23 Cl3 O22 112.4(7) . . ?
O23 Cl3 O24 111.0(7) . . ?
O22 Cl3 O24 109.7(6) . . ?
O23 Cl3 O21 108.1(7) . . ?
O22 Cl3 O21 106.0(7) . . ?
O24 Cl3 O21 109.4(6) . . ?
O26 Cl4 O27 116.6(9) . . ?
O26 Cl4 O25 113.8(9) . . ?
O27 Cl4 O25 109.2(8) . . ?
O26 Cl4 O28 108.2(9) . . ?
O27 Cl4 O28 104.1(8) . . ?
O25 Cl4 O28 103.8(8) . . ?
O29' Cl5 O32 100.5(11) . . ?
O29' Cl5 O30 80.7(10) . . ?
O32 Cl5 O30 114.6(8) . . ?
O29' Cl5 O31' 112.4(9) . . ?
O32 Cl5 O31' 90.4(10) . . ?
O30 Cl5 O31' 149.9(10) . . ?
O29' Cl5 O32' 113.3(9) . . ?
O32 Cl5 O32' 33.2(10) . . ?
O30 Cl5 O32' 85.8(11) . . ?
O31' Cl5 O32' 111.1(9) . . ?
O29' Cl5 O31 135.6(10) . . ?
O32 Cl5 O31 111.6(7) . . ?
O30 Cl5 O31 110.6(8) . . ?
O31' Cl5 O31 41.0(9) . . ?
O32' Cl5 O31 110.3(11) . . ?
O29' Cl5 O29 33.7(9) . . ?
O32 Cl5 O29 106.9(8) . . ?
O30 Cl5 O29 107.2(7) . . ?
O31' Cl5 O29 79.1(9) . . ?
O32' Cl5 O29 134.5(11) . . ?
O31 Cl5 O29 105.4(8) . . ?
O29' Cl5 O30' 109.5(9) . . ?
O32 Cl5 O30' 136.6(10) . . ?
O30 Cl5 O30' 44.6(9) . . ?
O31' Cl5 O30' 105.7(9) . . ?
O32' Cl5 O30' 104.3(9) . . ?
O31 Cl5 O30' 66.1(9) . . ?
O29 Cl5 O30' 115.6(10) . . ?
O35 Cl6 O34' 122.8(10) . . ?
O35 Cl6 O33 114.8(10) . . ?
O34' Cl6 O33 115.4(13) . . ?
O35 Cl6 O36' 81.9(9) . . ?
O34' Cl6 O36' 111.5(8) . . ?
O33 Cl6 O36' 102.7(12) . . ?
O35 Cl6 O36 112.8(9) . . ?
O34' Cl6 O36 73.4(9) . . ?
O33 Cl6 O36 109.5(9) . . ?
O36' Cl6 O36 40.1(8) . . ?
O35 Cl6 O35' 26.2(8) . . ?
O34' Cl6 O35' 112.3(8) . . ?
O33 Cl6 O35' 106.2(12) . . ?
O36' Cl6 O35' 108.0(7) . . ?
O36 Cl6 O35' 136.3(9) . . ?
O35 Cl6 O33' 119.3(11) . . ?
O34' Cl6 O33' 107.6(8) . . ?
O33 Cl6 O33' 8.9(14) . . ?
O36' Cl6 O33' 110.4(8) . . ?
O36 Cl6 O33' 112.3(11) . . ?
O35' Cl6 O33' 106.9(7) . . ?
O35 Cl6 O34 107.8(8) . . ?
O34' Cl6 O34 29.8(8) . . ?
O33 Cl6 O34 108.2(9) . . ?
O36' Cl6 O34 139.1(9) . . ?
O36 Cl6 O34 103.0(8) . . ?
O35' Cl6 O34 88.6(8) . . ?
O33' Cl6 O34 99.3(11) . . ?
O40 Cl7 O37 114.1(11) . . ?
O40 Cl7 O38 111.9(10) . . ?
O37 Cl7 O38 110.3(7) . . ?
O40 Cl7 O39 106.4(11) . . ?
O37 Cl7 O39 106.0(8) . . ?
O38 Cl7 O39 107.8(7) . . ?
O42 Cl8 O41 113.1(9) . . ?
O42 Cl8 O44 111.6(10) . . ?
O41 Cl8 O44 107.5(9) . . ?
O42 Cl8 O43 110.3(9) . . ?
O41 Cl8 O43 109.3(9) . . ?
O44 Cl8 O43 104.6(9) . . ?
O26' Cl4' O28' 113.6(10) . . ?
O26' Cl4' O27' 111.2(10) . . ?
O28' Cl4' O27' 108.6(10) . . ?
O26' Cl4' O25' 108.1(10) . . ?
O28' Cl4' O25' 107.5(10) . . ?
O27' Cl4' O25' 107.5(10) . . ?
O42' Cl8' O43' 115.9(11) . . ?
O42' Cl8' O41' 112.1(10) . . ?
O43' Cl8' O41' 109.6(10) . . ?
O42' Cl8' O44' 108.0(10) . . ?
O43' Cl8' O44' 105.7(10) . . ?
O41' Cl8' O44' 104.8(10) . . ?
N2 Fe1 N14 92.8(3) . . ?
N2 Fe1 N8 90.8(3) . . ?
N14 Fe1 N8 91.2(3) . . ?
N2 Fe1 N15 172.7(3) . . ?
N14 Fe1 N15 80.6(3) . . ?
N8 Fe1 N15 92.5(3) . . ?
N2 Fe1 N3 81.4(3) . . ?
N14 Fe1 N3 91.6(3) . . ?
N8 Fe1 N3 171.8(3) . . ?
N15 Fe1 N3 95.5(3) . . ?
N2 Fe1 N9 92.9(3) . . ?
N14 Fe1 N9 170.2(3) . . ?
N8 Fe1 N9 80.8(3) . . ?
N15 Fe1 N9 94.1(3) . . ?
N3 Fe1 N9 97.1(3) . . ?
N20 Fe2 N26 90.9(3) . . ?
N20 Fe2 N5 90.7(3) . . ?
N26 Fe2 N5 88.8(3) . . ?
N20 Fe2 N21 81.1(3) . . ?
N26 Fe2 N21 92.5(3) . . ?
N5 Fe2 N21 171.7(3) . . ?
N20 Fe2 N27 171.4(3) . . ?
N26 Fe2 N27 80.7(3) . . ?
N5 Fe2 N27 91.0(3) . . ?
N21 Fe2 N27 97.3(3) . . ?
N20 Fe2 N6 92.3(3) . . ?
N26 Fe2 N6 169.2(3) . . ?
N5 Fe2 N6 80.8(3) . . ?
N21 Fe2 N6 98.1(3) . . ?
N27 Fe2 N6 96.2(3) . . ?
N11 Fe3 N23 92.1(3) . . ?
N11 Fe3 N32 90.5(3) . . ?
N23 Fe3 N32 90.8(3) . . ?
N11 Fe3 N12 80.5(3) . . ?
N23 Fe3 N12 172.3(3) . . ?
N32 Fe3 N12 91.6(3) . . ?
N11 Fe3 N33 171.4(3) . . ?
N23 Fe3 N33 90.8(3) . . ?
N32 Fe3 N33 81.3(3) . . ?
N12 Fe3 N33 96.9(3) . . ?
N11 Fe3 N24 94.1(3) . . ?
N23 Fe3 N24 80.8(3) . . ?
N32 Fe3 N24 170.6(3) . . ?
N12 Fe3 N24 97.3(3) . . ?
N33 Fe3 N24 94.4(3) . . ?
N35 Fe4 N17 88.3(3) . . ?
N35 Fe4 N29 88.9(3) . . ?
N17 Fe4 N29 89.9(3) . . ?
N35 Fe4 N36 80.9(3) . . ?
N17 Fe4 N36 93.8(3) . . ?
N29 Fe4 N36 169.0(3) . . ?
N35 Fe4 N30 93.0(3) . . ?
N17 Fe4 N30 170.3(3) . . ?
N29 Fe4 N30 80.5(3) . . ?
N36 Fe4 N30 95.9(3) . . ?
N35 Fe4 N18 167.9(3) . . ?
N17 Fe4 N18 80.2(3) . . ?
N29 Fe4 N18 94.8(3) . . ?
N36 Fe4 N18 96.0(3) . . ?
N30 Fe4 N18 99.0(3) . . ?
C7 N1 C5 107.1(7) . . ?
C7 N1 C1 125.6(7) . . ?
C5 N1 C1 127.2(7) . . ?
C5 N2 C6 106.2(7) . . ?
C5 N2 Fe1 112.2(5) . . ?
C6 N2 Fe1 141.5(6) . . ?
C8 N3 C9 119.0(7) . . ?
C8 N3 Fe1 114.1(5) . . ?
C9 N3 Fe1 126.9(6) . . ?
C18 N4 C20 107.6(7) . . ?
C18 N4 C4 126.4(7) . . ?
C20 N4 C4 125.5(7) . . ?
C19 N5 C18 107.4(7) . . ?
C19 N5 Fe2 139.0(6) . . ?
C18 N5 Fe2 113.3(5) . . ?
C21 N6 C22 119.1(7) . . ?
C21 N6 Fe2 114.0(6) . . ?
C22 N6 Fe2 126.9(5) . . ?
C35 N7 C37 106.4(7) . . ?
C35 N7 C31 126.5(8) . . ?
C37 N7 C31 126.9(7) . . ?
C35 N8 C36 106.2(7) . . ?
C35 N8 Fe1 113.3(5) . . ?
C36 N8 Fe1 140.5(6) . . ?
C38 N9 C39 119.1(7) . . ?
C38 N9 Fe1 114.7(6) . . ?
C39 N9 Fe1 126.2(5) . . ?
C50 N10 C48 105.4(8) . . ?
C50 N10 C34 125.3(8) . . ?
C48 N10 C34 129.2(7) . . ?
C48 N11 C49 105.9(7) . . ?
C48 N11 Fe3 115.0(6) . . ?
C49 N11 Fe3 139.1(6) . . ?
C51 N12 C52 117.5(8) . . ?
C51 N12 Fe3 115.6(6) . . ?
C52 N12 Fe3 126.7(7) . . ?
C65 N13 C67 106.8(7) . . ?
C65 N13 C61 127.8(8) . . ?
C67 N13 C61 125.4(8) . . ?
C65 N14 C66 106.3(7) . . ?
C65 N14 Fe1 112.4(5) . . ?
C66 N14 Fe1 141.2(6) . . ?
C68 N15 C69 117.7(7) . . ?
C68 N15 Fe1 116.9(6) . . ?
C69 N15 Fe1 125.1(6) . . ?
C78 N16 C80 108.2(7) . . ?
C78 N16 C64 127.1(7) . . ?
C80 N16 C64 124.6(7) . . ?
C78 N17 C79 104.4(8) . . ?
C78 N17 Fe4 113.2(6) . . ?
C79 N17 Fe4 142.0(6) . . ?
C81 N18 C82' 121.3(9) . . ?
C81 N18 C82 116.5(9) . . ?
C82' N18 C82 17.0(9) . . ?
C81 N18 Fe4 113.5(6) . . ?
C82' N18 Fe4 124.7(7) . . ?
C82 N18 Fe4 128.8(8) . . ?
C95 N19 C97 107.6(7) . . ?
C95 N19 C91 127.8(7) . . ?
C97 N19 C91 124.4(7) . . ?
C95 N20 C96 106.4(7) . . ?
C95 N20 Fe2 113.2(5) . . ?
C96 N20 Fe2 140.3(5) . . ?
C98 N21 C99 118.7(7) . . ?
C98 N21 Fe2 114.2(5) . . ?
C99 N21 Fe2 126.8(6) . . ?
C110 N22 C108 107.4(7) . . ?
C110 N22 C94 124.6(8) . . ?
C108 N22 C94 127.6(9) . . ?
C108 N23 C109 108.1(8) . . ?
C108 N23 Fe3 113.2(6) . . ?
C109 N23 Fe3 138.5(6) . . ?
C111 N24 C112 119.0(8) . . ?
C111 N24 Fe3 114.0(7) . . ?
C112 N24 Fe3 127.0(6) . . ?
C127 N25 C125 105.8(8) . . ?
C127 N25 C121 126.6(8) . . ?
C125 N25 C121 127.5(8) . . ?
C125 N26 C126 106.8(8) . . ?
C125 N26 Fe2 113.0(6) . . ?
C126 N26 Fe2 139.8(6) . . ?
C128 N27 C129 118.4(7) . . ?
C128 N27 Fe2 114.6(5) . . ?
C129 N27 Fe2 127.0(6) . . ?
C138 N28 C140 107.2(8) . . ?
C138 N28 C124 128.0(8) . . ?
C140 N28 C124 124.6(8) . . ?
C138 N29 C139 108.1(7) . . ?
C138 N29 Fe4 112.6(6) . . ?
C139 N29 Fe4 138.9(6) . . ?
C141 N30 C142 119.9(9) . . ?
C141 N30 Fe4 113.7(6) . . ?
C142 N30 Fe4 126.3(7) . . ?
C155 N31 C157 106.4(8) . . ?
C155 N31 C151 127.2(8) . . ?
C157 N31 C151 126.3(8) . . ?
C155 N32 C156 107.0(7) . . ?
C155 N32 Fe3 113.2(6) . . ?
C156 N32 Fe3 139.6(6) . . ?
C158 N33 C159 119.2(9) . . ?
C158 N33 Fe3 114.7(6) . . ?
C159 N33 Fe3 125.9(7) . . ?
C168 N34 C170 107.5(7) . . ?
C168 N34 C154 128.0(8) . . ?
C170 N34 C154 124.1(8) . . ?
C168 N35 C169 106.9(7) . . ?
C168 N35 Fe4 112.7(6) . . ?
C169 N35 Fe4 139.7(6) . . ?
C171 N36 C172 118.6(9) . . ?
C171 N36 Fe4 114.3(6) . . ?
C172 N36 Fe4 126.9(8) . . ?
C303 N44' H21C 155.7 . . ?
C10 O1 C16 116.2(11) . . ?
C23 O2 C29 117.8(8) . . ?
C40 O3 C46 118.5(7) . . ?
C53 O4 C59 116.9(13) . . ?
C70 O5 C76 117.6(8) . . ?
C100 O7 C106 117.3(10) . . ?
C119 O8 C113 115.7(11) . . ?
C130 O9 C136 117.6(11) . . ?
C143 O10 C149 116.8(9) . . ?
C166 O11 C160 114.5(16) . . ?
C173 O12 C179 118.2(13) . . ?
C188 O45 C189 110.5(12) . . ?
H46F O46 H46G 107.9 . . ?
C200 O47 C201 118(2) . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 0.368 0.887 101 13 ' '
2 0.270 0.958 0.207 121 17 ' '
_platon_squeeze_details          
;
;

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        25.08
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.769
_refine_diff_density_min         -0.902
_refine_diff_density_rms         0.089
_database_code_depnum_ccdc_archive 'CCDC 1025015'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2S

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C180 H216 Fe4 N36 O12, 8(Cl O4), 6(C2 H3 N)'
_chemical_formula_sum            'C192 H234 Cl8 Fe4 N42 O44'
_chemical_formula_weight         4341.21
_chemical_absolute_configuration rmad

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P1   '
_symmetry_space_group_name_Hall  'P1   '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   19.7723(13)
_cell_length_b                   19.7731(14)
_cell_length_c                   20.282(2)
_cell_angle_alpha                115.476(2)
_cell_angle_beta                 116.397(2)
_cell_angle_gamma                94.9610(10)
_cell_volume                     6022.1(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9926
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      21.71

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.27
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2272
_exptl_absorpt_coefficient_mu    0.398
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8898
_exptl_absorpt_correction_T_max  0.9001
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            50101
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_sigmaI/netI    0.1100
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.22
_diffrn_reflns_theta_max         25.50
_reflns_number_total             37548
_reflns_number_gt                23336
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1338P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.004(14)
_refine_ls_number_reflns         37548
_refine_ls_number_parameters     2375
_refine_ls_number_restraints     827
_refine_ls_R_factor_all          0.1315
_refine_ls_R_factor_gt           0.0758
_refine_ls_wR_factor_ref         0.2181
_refine_ls_wR_factor_gt          0.1914
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_restrained_S_all      0.965
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C142 C 1.1825(10) 0.9307(9) 0.5136(12) 0.039(4) Uiso 0.400(19) 1 d PDU A 7
H14A H 1.2252 0.9115 0.5419 0.047 Uiso 0.400(19) 1 calc PR A 7
C143 C 1.2646(11) 1.1807(10) 0.6782(15) 0.063(4) Uiso 0.400(19) 1 d PDU A 7
C144 C 1.1834(11) 1.1397(9) 0.6256(16) 0.060(4) Uiso 0.400(19) 1 d PDU A 7
H14B H 1.1460 1.1673 0.6218 0.072 Uiso 0.400(19) 1 calc PR A 7
C145 C 1.1572(11) 1.0572(9) 0.5782(15) 0.046(4) Uiso 0.400(19) 1 d PDU A 7
H14C H 1.1024 1.0267 0.5498 0.055 Uiso 0.400(19) 1 calc PR A 7
C146 C 1.2113(8) 1.0206(8) 0.5732(12) 0.044(3) Uiso 0.400(19) 1 d PDU A 7
C147 C 1.2909(9) 1.0609(10) 0.6294(13) 0.049(4) Uiso 0.400(19) 1 d PDU A 7
H14D H 1.3279 1.0330 0.6349 0.059 Uiso 0.400(19) 1 calc PR A 7
C148 C 1.3177(11) 1.1419(10) 0.6781(15) 0.065(4) Uiso 0.400(19) 1 d PDU A 7
H14E H 1.3736 1.1712 0.7121 0.078 Uiso 0.400(19) 1 calc PR A 7
O10 O 1.2945(12) 1.2647(9) 0.7332(12) 0.077(4) Uiso 0.400(19) 1 d PDU A 7
C149 C 1.240(2) 1.3046(17) 0.748(2) 0.099(8) Uiso 0.400(19) 1 d PDU A 7
H14F H 1.2687 1.3622 0.7868 0.148 Uiso 0.400(19) 1 calc PR A 7
H14G H 1.2184 1.2847 0.7736 0.148 Uiso 0.400(19) 1 calc PR A 7
H14H H 1.1955 1.2938 0.6924 0.148 Uiso 0.400(19) 1 calc PR A 7
C150 C 1.1723(14) 0.9082(14) 0.4271(13) 0.042(6) Uiso 0.400(19) 1 d PDU A 7
H15A H 1.1563 0.8502 0.3914 0.062 Uiso 0.400(19) 1 calc PR A 7
H15B H 1.2232 0.9338 0.4368 0.062 Uiso 0.400(19) 1 calc PR A 7
H15C H 1.1306 0.9262 0.3974 0.062 Uiso 0.400(19) 1 calc PR A 7
C242 C 1.1843(8) 0.9462(7) 0.5281(10) 0.052(4) Uiso 0.600(19) 1 d PDU A 8
H24A H 1.2291 0.9331 0.5635 0.063 Uiso 0.600(19) 1 calc PR A 8
C243 C 1.2397(9) 1.1935(8) 0.6790(11) 0.067(3) Uiso 0.600(19) 1 d PDU A 8
C244 C 1.1611(8) 1.1472(7) 0.6195(10) 0.055(3) Uiso 0.600(19) 1 d PDU A 8
H24B H 1.1196 1.1696 0.6126 0.066 Uiso 0.600(19) 1 calc PR A 8
C245 C 1.1440(8) 1.0670(7) 0.5698(10) 0.048(3) Uiso 0.600(19) 1 d PDU A 8
H24C H 1.0903 1.0337 0.5239 0.058 Uiso 0.600(19) 1 calc PR A 8
C246 C 1.2029(6) 1.0343(6) 0.5854(9) 0.044(3) Uiso 0.600(19) 1 d PDU A 8
C247 C 1.2816(7) 1.0823(8) 0.6429(10) 0.058(3) Uiso 0.600(19) 1 d PDU A 8
H24D H 1.3234 1.0607 0.6465 0.070 Uiso 0.600(19) 1 calc PR A 8
C248 C 1.2992(9) 1.1615(8) 0.6949(11) 0.067(4) Uiso 0.600(19) 1 d PDU A 8
H24E H 1.3527 1.1944 0.7421 0.080 Uiso 0.600(19) 1 calc PR A 8
O10' O 1.2632(10) 1.2777(8) 0.7290(9) 0.091(4) Uiso 0.600(19) 1 d PDU A 8
C249 C 1.2044(14) 1.3154(12) 0.7141(15) 0.099(6) Uiso 0.600(19) 1 d PDU A 8
H24F H 1.2291 1.3722 0.7590 0.149 Uiso 0.600(19) 1 calc PR A 8
H24G H 1.1605 1.2905 0.7157 0.149 Uiso 0.600(19) 1 calc PR A 8
H24H H 1.1830 1.3093 0.6573 0.149 Uiso 0.600(19) 1 calc PR A 8
C250 C 1.1900(13) 0.9296(13) 0.4514(13) 0.076(6) Uiso 0.600(19) 1 d PDU A 8
H25A H 1.1775 0.8722 0.4152 0.114 Uiso 0.600(19) 1 calc PR A 8
H25B H 1.2447 0.9585 0.4715 0.114 Uiso 0.600(19) 1 calc PR A 8
H25C H 1.1517 0.9473 0.4175 0.114 Uiso 0.600(19) 1 calc PR A 8
C82 C 1.2830(7) 0.9433(8) 0.7228(11) 0.042(4) Uiso 0.526(19) 1 d PDU B 5
H82A H 1.2822 0.9147 0.6679 0.051 Uiso 0.526(19) 1 calc PR B 5
C83 C 1.3028(11) 0.7832(10) 0.8129(13) 0.054(3) Uiso 0.526(19) 1 d PDU B 5
C84 C 1.2578(12) 0.8303(10) 0.8261(14) 0.059(4) Uiso 0.526(19) 1 d PDU B 5
H84A H 1.2306 0.8266 0.8536 0.071 Uiso 0.526(19) 1 calc PR B 5
C85 C 1.2530(11) 0.8839(10) 0.7980(12) 0.038(3) Uiso 0.526(19) 1 d PDU B 5
H85A H 1.2245 0.9193 0.8091 0.045 Uiso 0.526(19) 1 calc PR B 5
C86 C 1.2885(9) 0.8858(9) 0.7551(11) 0.044(3) Uiso 0.526(19) 1 d PDU B 5
C87 C 1.3321(11) 0.8378(9) 0.7423(13) 0.054(4) Uiso 0.526(19) 1 d PDU B 5
H87A H 1.3544 0.8368 0.7091 0.065 Uiso 0.526(19) 1 calc PR B 5
C88 C 1.3442(12) 0.7908(11) 0.7768(13) 0.063(4) Uiso 0.526(19) 1 d PDU B 5
H88A H 1.3814 0.7637 0.7756 0.075 Uiso 0.526(19) 1 calc PR B 5
O6 O 1.3084(8) 0.7271(7) 0.8374(10) 0.069(4) Uiso 0.526(19) 1 d PDU B 5
C89 C 1.2654(18) 0.7069(18) 0.858(2) 0.105(8) Uiso 0.526(19) 1 d PDU B 5
H89A H 1.2806 0.6674 0.8735 0.158 Uiso 0.526(19) 1 calc PR B 5
H89B H 1.2093 0.6834 0.8099 0.158 Uiso 0.526(19) 1 calc PR B 5
H89C H 1.2716 0.7536 0.9082 0.158 Uiso 0.526(19) 1 calc PR B 5
C90 C 1.3588(8) 1.0188(10) 0.7843(14) 0.061(6) Uiso 0.526(19) 1 d PDU B 5
H90A H 1.3531 1.0536 0.7608 0.092 Uiso 0.526(19) 1 calc PR B 5
H90B H 1.4061 1.0035 0.7899 0.092 Uiso 0.526(19) 1 calc PR B 5
H90C H 1.3655 1.0473 0.8413 0.092 Uiso 0.526(19) 1 calc PR B 5
C82' C 1.2833(8) 0.9462(10) 0.7404(13) 0.052(4) Uiso 0.474(19) 1 d PDU B 6
H82B H 1.2933 0.9187 0.6930 0.063 Uiso 0.474(19) 1 calc PR B 6
C83' C 1.2858(13) 0.7871(11) 0.8318(14) 0.061(4) Uiso 0.474(19) 1 d PDU B 6
C84' C 1.2419(12) 0.8367(11) 0.8405(14) 0.049(4) Uiso 0.474(19) 1 d PDU B 6
H84B H 1.2132 0.8368 0.8676 0.059 Uiso 0.474(19) 1 calc PR B 6
C85' C 1.2402(13) 0.8867(12) 0.8089(15) 0.048(4) Uiso 0.474(19) 1 d PDU B 6
H85B H 1.2087 0.9201 0.8136 0.058 Uiso 0.474(19) 1 calc PR B 6
C86' C 1.2819(10) 0.8897(10) 0.7714(12) 0.044(3) Uiso 0.474(19) 1 d PDU B 6
C87' C 1.3270(12) 0.8406(11) 0.7674(15) 0.058(4) Uiso 0.474(19) 1 d PDU B 6
H87B H 1.3621 0.8459 0.7485 0.069 Uiso 0.474(19) 1 calc PR B 6
C88' C 1.3238(13) 0.7841(11) 0.7894(13) 0.050(4) Uiso 0.474(19) 1 d PDU B 6
H88B H 1.3475 0.7445 0.7755 0.060 Uiso 0.474(19) 1 calc PR B 6
O6' O 1.2898(12) 0.7374(11) 0.8641(14) 0.092(5) Uiso 0.474(19) 1 d PDU B 6
C89' C 1.2432(16) 0.7261(16) 0.8850(18) 0.087(7) Uiso 0.474(19) 1 d PDU B 6
H89D H 1.2534 0.6887 0.9049 0.131 Uiso 0.474(19) 1 calc PR B 6
H89E H 1.1880 0.7036 0.8351 0.131 Uiso 0.474(19) 1 calc PR B 6
H89F H 1.2506 0.7768 0.9318 0.131 Uiso 0.474(19) 1 calc PR B 6
C90' C 1.3568(7) 1.0259(9) 0.8086(12) 0.041(5) Uiso 0.474(19) 1 d PDU B 6
H90D H 1.3544 1.0598 0.7844 0.061 Uiso 0.474(19) 1 calc PR B 6
H90E H 1.4068 1.0140 0.8230 0.061 Uiso 0.474(19) 1 calc PR B 6
H90F H 1.3553 1.0537 0.8609 0.061 Uiso 0.474(19) 1 calc PR B 6
Cl7 Cl 0.7865(5) 0.9499(4) 0.1250(5) 0.0601(17) Uiso 0.543(15) 1 d PD C 1
O37 O 0.7553(8) 0.9832(8) 0.0750(8) 0.087(5) Uiso 0.543(15) 1 d PD C 1
O38 O 0.7286(11) 0.9141(11) 0.1337(14) 0.148(10) Uiso 0.543(15) 1 d PD C 1
O39 O 0.8124(11) 0.8883(9) 0.0859(11) 0.135(8) Uiso 0.543(15) 1 d PD C 1
O40 O 0.8503(10) 1.0083(10) 0.2064(9) 0.183(11) Uiso 0.543(15) 1 d PD C 1
Cl7' Cl 0.7582(6) 0.9306(5) 0.0986(6) 0.057(2) Uiso 0.457(15) 1 d PD C 2
O37' O 0.7307(18) 0.9942(13) 0.0973(19) 0.25(2) Uiso 0.457(15) 1 d PD C 2
O38' O 0.7633(17) 0.9251(16) 0.1667(13) 0.180(15) Uiso 0.457(15) 1 d PD C 2
O39' O 0.8363(10) 0.9492(17) 0.1125(18) 0.204(15) Uiso 0.457(15) 1 d PD C 2
O40' O 0.7064(12) 0.8603(10) 0.0209(11) 0.156(11) Uiso 0.457(15) 1 d PD C 2
Cl8 Cl 0.9885(6) 0.2447(5) 0.6651(7) 0.076(3) Uiso 0.426(18) 1 d PD D 3
O41 O 0.9122(10) 0.2513(14) 0.6268(15) 0.121(11) Uiso 0.426(18) 1 d PD D 3
O42 O 0.9983(16) 0.1858(11) 0.6029(13) 0.122(14) Uiso 0.426(18) 1 d PD D 3
O43 O 1.0467(11) 0.3196(8) 0.7062(14) 0.109(9) Uiso 0.426(18) 1 d PD D 3
O44 O 0.9979(10) 0.2262(10) 0.7269(9) 0.075(6) Uiso 0.426(18) 1 d PD D 3
Cl8' Cl 0.9771(3) 0.2482(3) 0.6423(5) 0.0651(19) Uiso 0.574(18) 1 d PD D 4
O41' O 0.8956(6) 0.2302(9) 0.6219(9) 0.082(5) Uiso 0.574(18) 1 d PD D 4
O42' O 0.9832(10) 0.1833(7) 0.5821(11) 0.090(7) Uiso 0.574(18) 1 d PD D 4
O43' O 0.9958(10) 0.3161(7) 0.6400(11) 0.115(7) Uiso 0.574(18) 1 d PD D 4
O44' O 1.0255(9) 0.2609(11) 0.7259(8) 0.132(7) Uiso 0.574(18) 1 d PD D 4
C1 C 0.7493(4) 1.2615(5) 0.7232(5) 0.0387(18) Uani 1 1 d . . .
H1A H 0.7792 1.2912 0.7100 0.046 Uiso 1 1 calc R . .
H1B H 0.7431 1.3008 0.7691 0.046 Uiso 1 1 calc R . .
C2 C 0.6653(4) 1.2055(5) 0.6410(5) 0.0437(19) Uani 1 1 d . . .
H2A H 0.6394 1.2361 0.6157 0.052 Uiso 1 1 calc R . .
H2B H 0.6716 1.1626 0.5977 0.052 Uiso 1 1 calc R . .
C3 C 0.6113(4) 1.1681(5) 0.6601(5) 0.045(2) Uani 1 1 d . . .
H3A H 0.5989 1.2104 0.6970 0.054 Uiso 1 1 calc R . .
H3B H 0.6404 1.1439 0.6927 0.054 Uiso 1 1 calc R . .
C4 C 0.5327(4) 1.1043(4) 0.5778(5) 0.0422(19) Uani 1 1 d . . .
H4A H 0.4968 1.0873 0.5938 0.051 Uiso 1 1 calc R . .
H4B H 0.5056 1.1274 0.5430 0.051 Uiso 1 1 calc R . .
C5 C 0.8047(4) 1.2074(4) 0.8205(4) 0.0336(16) Uani 1 1 d . . .
C6 C 0.8627(4) 1.1345(5) 0.7642(5) 0.0386(18) Uani 1 1 d . . .
H6A H 0.8925 1.1004 0.7541 0.046 Uiso 1 1 calc R . .
C7 C 0.8314(4) 1.1701(5) 0.7199(5) 0.0403(18) Uani 1 1 d . . .
H7A H 0.8346 1.1642 0.6724 0.048 Uiso 1 1 calc R . .
C8 C 0.7779(4) 1.2381(4) 0.8794(4) 0.0318(16) Uani 1 1 d . . .
H8A H 0.7476 1.2728 0.8786 0.038 Uiso 1 1 calc R . .
C9 C 0.7715(4) 1.2426(4) 0.9955(4) 0.0295(15) Uani 1 1 d . . .
H9A H 0.8181 1.2559 1.0523 0.035 Uiso 1 1 calc R . .
C10 C 0.5835(4) 1.0473(5) 0.9242(5) 0.0390(18) Uani 1 1 d . . .
C11 C 0.5817(4) 1.0591(5) 0.8601(5) 0.0359(17) Uani 1 1 d . . .
H11A H 0.5393 1.0245 0.8014 0.043 Uiso 1 1 calc R . .
C12 C 0.6409(4) 1.1203(4) 0.8823(5) 0.0364(17) Uani 1 1 d . . .
H12A H 0.6391 1.1273 0.8381 0.044 Uiso 1 1 calc R . .
C13 C 0.7049(4) 1.1737(4) 0.9686(5) 0.0347(17) Uani 1 1 d . . .
C14 C 0.7044(4) 1.1620(4) 1.0320(5) 0.0362(17) Uani 1 1 d . . .
H14I H 0.7455 1.1981 1.0910 0.043 Uiso 1 1 calc R . .
C15 C 0.6464(4) 1.1002(5) 1.0114(5) 0.0395(18) Uani 1 1 d . . .
H15D H 0.6484 1.0929 1.0556 0.047 Uiso 1 1 calc R . .
C16 C 0.5266(6) 0.9663(7) 0.9584(7) 0.069(3) Uani 1 1 d . . .
H16A H 0.4816 0.9179 0.9301 0.103 Uiso 1 1 calc R . .
H16B H 0.5219 1.0116 1.0002 0.103 Uiso 1 1 calc R . .
H16C H 0.5774 0.9590 0.9887 0.103 Uiso 1 1 calc R . .
C17 C 0.7498(5) 1.3162(4) 1.0114(6) 0.046(2) Uani 1 1 d . . .
H17A H 0.7945 1.3590 1.0287 0.068 Uiso 1 1 calc R . .
H17B H 0.7389 1.3327 1.0576 0.068 Uiso 1 1 calc R . .
H17C H 0.7018 1.3051 0.9584 0.068 Uiso 1 1 calc R . .
C18 C 0.5473(4) 1.0152(5) 0.4530(4) 0.0359(17) Uani 1 1 d . . .
C19 C 0.5720(4) 0.9234(5) 0.4798(5) 0.0380(18) Uani 1 1 d . . .
H19A H 0.5863 0.8783 0.4777 0.046 Uiso 1 1 calc R . .
C20 C 0.5591(4) 0.9745(5) 0.5404(5) 0.0427(19) Uani 1 1 d . . .
H20A H 0.5594 0.9697 0.5851 0.051 Uiso 1 1 calc R . .
C21 C 0.5359(4) 1.0551(4) 0.4064(4) 0.0321(16) Uani 1 1 d . . .
H21A H 0.5244 1.1034 0.4218 0.039 Uiso 1 1 calc R . .
C22 C 0.5373(5) 1.0546(4) 0.2880(5) 0.0398(19) Uani 1 1 d . . .
H22A H 0.5079 1.0106 0.2259 0.048 Uiso 1 1 calc R . .
C23 C 0.7723(5) 1.1652(5) 0.3520(6) 0.053(2) Uani 1 1 d . . .
C24 C 0.7091(6) 1.1204(5) 0.2653(6) 0.056(2) Uani 1 1 d . . .
H24I H 0.7164 1.1138 0.2199 0.067 Uiso 1 1 calc R . .
C25 C 0.6337(5) 1.0854(5) 0.2491(5) 0.0422(19) Uani 1 1 d . . .
H25D H 0.5897 1.0540 0.1907 0.051 Uiso 1 1 calc R . .
C26 C 0.6203(4) 1.0942(4) 0.3127(5) 0.0355(17) Uani 1 1 d . . .
C27 C 0.6845(5) 1.1408(4) 0.3966(5) 0.0404(19) Uani 1 1 d . . .
H27A H 0.6769 1.1479 0.4420 0.048 Uiso 1 1 calc R . .
C28 C 0.7585(5) 1.1771(5) 0.4172(6) 0.046(2) Uani 1 1 d . . .
H28A H 0.8009 1.2107 0.4762 0.056 Uiso 1 1 calc R . .
C29 C 0.8574(9) 1.2043(10) 0.3132(11) 0.128(6) Uani 1 1 d . . .
H29A H 0.9137 1.2337 0.3387 0.193 Uiso 1 1 calc R . .
H29B H 0.8228 1.2298 0.2877 0.193 Uiso 1 1 calc R . .
H29C H 0.8427 1.1491 0.2682 0.193 Uiso 1 1 calc R . .
C30 C 0.4922(5) 1.1131(5) 0.2942(6) 0.053(2) Uani 1 1 d . . .
H30A H 0.4382 1.0867 0.2776 0.079 Uiso 1 1 calc R . .
H30B H 0.4881 1.1315 0.2552 0.079 Uiso 1 1 calc R . .
H30C H 0.5212 1.1588 0.3538 0.079 Uiso 1 1 calc R . .
C31 C 0.6596(5) 0.8979(5) 0.8547(6) 0.0444(19) Uani 1 1 d . . .
H31A H 0.6001 0.8769 0.8178 0.053 Uiso 1 1 calc R . .
H31B H 0.6752 0.9294 0.9157 0.053 Uiso 1 1 calc R . .
C32 C 0.6911(4) 0.8280(5) 0.8409(6) 0.0432(19) Uani 1 1 d . . .
H32A H 0.6661 0.7930 0.8531 0.052 Uiso 1 1 calc R . .
H32B H 0.6744 0.7963 0.7795 0.052 Uiso 1 1 calc R . .
C33 C 0.7821(4) 0.8538(4) 0.8976(5) 0.0391(18) Uani 1 1 d . . .
H33A H 0.8072 0.8878 0.8846 0.047 Uiso 1 1 calc R . .
H33B H 0.7990 0.8864 0.9590 0.047 Uiso 1 1 calc R . .
C34 C 0.8121(5) 0.7842(5) 0.8847(4) 0.0405(19) Uani 1 1 d . . .
H34A H 0.8703 0.8040 0.9285 0.049 Uiso 1 1 calc R . .
H34B H 0.7838 0.7476 0.8928 0.049 Uiso 1 1 calc R . .
C35 C 0.7589(4) 1.0185(4) 0.8906(5) 0.0349(17) Uani 1 1 d . . .
C36 C 0.7130(4) 0.9970(5) 0.7626(5) 0.0385(18) Uani 1 1 d . . .
H36A H 0.7077 1.0026 0.7165 0.046 Uiso 1 1 calc R . .
C37 C 0.6641(5) 0.9383(4) 0.7542(5) 0.0386(18) Uani 1 1 d . . .
H37C H 0.6181 0.8961 0.7016 0.046 Uiso 1 1 calc R . .
C38 C 0.8119(4) 1.0590(4) 0.9811(4) 0.0325(16) Uani 1 1 d . . .
H38C H 0.8055 1.0416 1.0156 0.039 Uiso 1 1 calc R . .
C39 C 0.9317(5) 1.1672(4) 1.1067(5) 0.0409(19) Uani 1 1 d . . .
H39C H 0.9450 1.2252 1.1267 0.049 Uiso 1 1 calc R . .
C40 C 1.1530(5) 1.1194(5) 1.1627(6) 0.051(2) Uani 1 1 d . . .
C41 C 1.1539(5) 1.1965(5) 1.2081(6) 0.055(2) Uani 1 1 d . . .
H41C H 1.2033 1.2394 1.2529 0.066 Uiso 1 1 calc R . .
C42 C 1.0831(5) 1.2088(5) 1.1869(5) 0.047(2) Uani 1 1 d . . .
H42C H 1.0841 1.2615 1.2174 0.057 Uiso 1 1 calc R . .
C43 C 1.0079(5) 1.1478(4) 1.1222(4) 0.0393(18) Uani 1 1 d . . .
C44 C 1.0089(5) 1.0717(4) 1.0804(5) 0.0423(19) Uani 1 1 d . . .
H44C H 0.9596 1.0283 1.0378 0.051 Uiso 1 1 calc R . .
C45 C 1.0817(5) 1.0576(5) 1.1000(5) 0.046(2) Uani 1 1 d . . .
H45A H 1.0815 1.0052 1.0697 0.055 Uiso 1 1 calc R . .
C46 C 1.2963(6) 1.1671(7) 1.2373(10) 0.110(5) Uani 1 1 d . . .
H46A H 1.3415 1.1478 1.2432 0.166 Uiso 1 1 calc R . .
H46B H 1.3023 1.1962 1.2938 0.166 Uiso 1 1 calc R . .
H46C H 1.2958 1.2028 1.2155 0.166 Uiso 1 1 calc R . .
C47 C 0.9070(5) 1.1553(6) 1.1615(5) 0.057(2) Uani 1 1 d . . .
H47A H 0.8579 1.1681 1.1520 0.086 Uiso 1 1 calc R . .
H47B H 0.9500 1.1904 1.2226 0.086 Uiso 1 1 calc R . .
H47C H 0.8968 1.0996 1.1462 0.086 Uiso 1 1 calc R . .
C48 C 0.7370(4) 0.6776(4) 0.7272(4) 0.0294(15) Uani 1 1 d . . .
C49 C 0.8096(4) 0.7153(4) 0.6875(5) 0.0371(17) Uani 1 1 d . . .
H49A H 0.8288 0.7174 0.6527 0.045 Uiso 1 1 calc R . .
C50 C 0.8471(4) 0.7673(5) 0.7748(5) 0.0380(18) Uani 1 1 d . . .
H50A H 0.8956 0.8118 0.8115 0.046 Uiso 1 1 calc R . .
C51 C 0.6695(4) 0.6277(4) 0.7113(5) 0.0321(16) Uani 1 1 d . . .
H51A H 0.6615 0.6350 0.7564 0.039 Uiso 1 1 calc R . .
C52 C 0.5437(4) 0.5194(4) 0.6088(5) 0.0350(17) Uani 1 1 d . . .
H52A H 0.5365 0.4634 0.5689 0.042 Uiso 1 1 calc R . .
C53 C 0.3406(4) 0.5712(5) 0.4627(5) 0.0396(18) Uani 1 1 d . . .
C54 C 0.3371(4) 0.4908(5) 0.4320(5) 0.047(2) Uani 1 1 d . . .
H54A H 0.2914 0.4484 0.3791 0.056 Uiso 1 1 calc R . .
C55 C 0.4020(5) 0.4757(5) 0.4813(5) 0.045(2) Uani 1 1 d . . .
H55A H 0.3994 0.4220 0.4631 0.054 Uiso 1 1 calc R . .
C56 C 0.4716(4) 0.5377(4) 0.5574(5) 0.0356(17) Uani 1 1 d . . .
C57 C 0.4707(4) 0.6159(4) 0.5858(5) 0.0352(17) Uani 1 1 d . . .
H57A H 0.5162 0.6592 0.6377 0.042 Uiso 1 1 calc R . .
C58 C 0.4046(5) 0.6300(5) 0.5391(5) 0.044(2) Uani 1 1 d . . .
H58A H 0.4039 0.6830 0.5614 0.053 Uiso 1 1 calc R . .
C59 C 0.2097(5) 0.5307(6) 0.3415(6) 0.071(3) Uani 1 1 d . . .
H59A H 0.1724 0.5544 0.3161 0.107 Uiso 1 1 calc R . .
H59B H 0.1845 0.4982 0.3553 0.107 Uiso 1 1 calc R . .
H59C H 0.2229 0.4970 0.3002 0.107 Uiso 1 1 calc R . .
C60 C 0.5413(5) 0.5202(6) 0.6822(6) 0.051(2) Uani 1 1 d . . .
H60A H 0.5876 0.5086 0.7150 0.076 Uiso 1 1 calc R . .
H60B H 0.4915 0.4797 0.6591 0.076 Uiso 1 1 calc R . .
H60C H 0.5432 0.5729 0.7204 0.076 Uiso 1 1 calc R . .
C61 C 1.1473(5) 1.1201(5) 0.9815(5) 0.046(2) Uani 1 1 d . . .
H61A H 1.1704 1.1753 1.0317 0.055 Uiso 1 1 calc R . .
H61B H 1.1735 1.0869 1.0022 0.055 Uiso 1 1 calc R . .
C62 C 1.1636(5) 1.1196(5) 0.9163(5) 0.045(2) Uani 1 1 d . . .
H62A H 1.1388 1.0646 0.8655 0.055 Uiso 1 1 calc R . .
H62B H 1.2224 1.1361 0.9416 0.055 Uiso 1 1 calc R . .
C63 C 1.1308(5) 1.1753(5) 0.8865(5) 0.0408(18) Uani 1 1 d . . .
H63A H 1.1575 1.2307 0.9369 0.049 Uiso 1 1 calc R . .
H63B H 1.0725 1.1604 0.8638 0.049 Uiso 1 1 calc R . .
C64 C 1.1442(5) 1.1719(5) 0.8158(5) 0.047(2) Uani 1 1 d . . .
H64A H 1.1276 1.2132 0.8039 0.056 Uiso 1 1 calc R . .
H64B H 1.2021 1.1840 0.8373 0.056 Uiso 1 1 calc R . .
C65 C 1.0105(4) 1.1312(4) 0.9559(4) 0.0312(16) Uani 1 1 d . . .
C66 C 0.9353(5) 1.0106(4) 0.8632(5) 0.043(2) Uani 1 1 d . . .
H66A H 0.8881 0.9645 0.8225 0.051 Uiso 1 1 calc R . .
C67 C 1.0071(5) 1.0114(4) 0.8832(5) 0.0383(18) Uani 1 1 d . . .
H67A H 1.0217 0.9662 0.8603 0.046 Uiso 1 1 calc R . .
C68 C 1.0310(4) 1.2168(4) 1.0127(4) 0.0289(15) Uani 1 1 d . . .
H68A H 1.0842 1.2541 1.0501 0.035 Uiso 1 1 calc R . .
C69 C 0.9795(4) 1.3213(4) 1.0536(5) 0.0334(16) Uani 1 1 d . . .
H69A H 0.9353 1.3240 1.0652 0.040 Uiso 1 1 calc R . .
C70 C 0.9462(5) 1.4243(5) 0.8986(6) 0.048(2) Uani 1 1 d . . .
C71 C 0.9764(4) 1.3613(4) 0.8843(5) 0.0402(18) Uani 1 1 d . . .
H71A H 0.9882 1.3412 0.8404 0.048 Uiso 1 1 calc R . .
C72 C 0.9885(4) 1.3292(4) 0.9349(5) 0.0341(16) Uani 1 1 d . . .
H72A H 1.0116 1.2884 0.9280 0.041 Uiso 1 1 calc R . .
C73 C 0.9675(4) 1.3555(4) 0.9962(5) 0.0387(18) Uani 1 1 d . . .
C74 C 0.9369(5) 1.4181(5) 1.0073(6) 0.046(2) Uani 1 1 d . . .
H74A H 0.9230 1.4379 1.0496 0.055 Uiso 1 1 calc R . .
C75 C 0.9267(5) 1.4510(5) 0.9584(7) 0.059(3) Uani 1 1 d . . .
H75A H 0.9055 1.4932 0.9667 0.071 Uiso 1 1 calc R . .
C76 C 0.9467(6) 1.4296(6) 0.7826(6) 0.068(3) Uani 1 1 d . . .
H76A H 0.9384 1.4628 0.7571 0.102 Uiso 1 1 calc R . .
H76B H 0.9077 1.3754 0.7389 0.102 Uiso 1 1 calc R . .
H76C H 1.0013 1.4279 0.8029 0.102 Uiso 1 1 calc R . .
C77 C 1.0577(5) 1.3746(5) 1.1397(5) 0.046(2) Uani 1 1 d . . .
H77A H 1.0657 1.3531 1.1770 0.070 Uiso 1 1 calc R . .
H77B H 1.0558 1.4284 1.1674 0.070 Uiso 1 1 calc R . .
H77C H 1.1023 1.3769 1.1306 0.070 Uiso 1 1 calc R . .
C78 C 1.1267(4) 1.0352(5) 0.7070(5) 0.0397(18) Uani 1 1 d . . .
C79 C 0.9972(4) 0.9903(5) 0.6150(5) 0.0397(19) Uani 1 1 d . . .
H79A H 0.9445 0.9562 0.5668 0.048 Uiso 1 1 calc R . .
C80 C 1.0163(5) 1.0654(5) 0.6758(5) 0.050(2) Uani 1 1 d . . .
H80A H 0.9803 1.0940 0.6779 0.060 Uiso 1 1 calc R . .
C81 C 1.2040(4) 1.0258(5) 0.7410(5) 0.047(2) Uani 1 1 d . B .
H81A H 1.2508 1.0681 0.7924 0.056 Uiso 1 1 calc R . .
C91 C 0.4746(5) 0.6094(4) 0.2039(5) 0.0385(18) Uani 1 1 d . . .
H91A H 0.4956 0.5695 0.1769 0.046 Uiso 1 1 calc R . .
H91B H 0.4236 0.6043 0.1569 0.046 Uiso 1 1 calc R . .
C92 C 0.4577(5) 0.5912(4) 0.2614(5) 0.0409(18) Uani 1 1 d . . .
H92A H 0.5082 0.5938 0.3068 0.049 Uiso 1 1 calc R . .
H92B H 0.4190 0.5362 0.2265 0.049 Uiso 1 1 calc R . .
C93 C 0.4230(5) 0.6504(5) 0.3049(5) 0.046(2) Uani 1 1 d . . .
H93A H 0.4596 0.7056 0.3356 0.055 Uiso 1 1 calc R . .
H93B H 0.3704 0.6446 0.2595 0.055 Uiso 1 1 calc R . .
C94 C 0.4123(4) 0.6377(5) 0.3668(5) 0.0412(19) Uani 1 1 d . . .
H94A H 0.3828 0.6716 0.3856 0.049 Uiso 1 1 calc R . .
H94B H 0.3789 0.5814 0.3370 0.049 Uiso 1 1 calc R . .
C95 C 0.5158(4) 0.7562(4) 0.2588(4) 0.0316(16) Uani 1 1 d . . .
C96 C 0.6455(4) 0.7928(4) 0.3430(5) 0.0348(17) Uani 1 1 d . . .
H96A H 0.7009 0.8244 0.3825 0.042 Uiso 1 1 calc R . .
C97 C 0.6136(5) 0.7123(5) 0.3056(5) 0.045(2) Uani 1 1 d . . .
H97A H 0.6428 0.6786 0.3161 0.054 Uiso 1 1 calc R . .
C98 C 0.4423(5) 0.7687(5) 0.2180(5) 0.0395(18) Uani 1 1 d . . .
H98A H 0.3916 0.7269 0.1786 0.047 Uiso 1 1 calc R . .
C99 C 0.3783(4) 0.8630(5) 0.2030(5) 0.0420(19) Uani 1 1 d . . .
H99A H 0.3912 0.8987 0.1840 0.050 Uiso 1 1 calc R . .
C100 C 0.3308(5) 1.0048(5) 0.3977(6) 0.048(2) Uani 1 1 d . . .
C101 C 0.3142(5) 1.0193(5) 0.3312(6) 0.056(2) Uani 1 1 d . . .
H10A H 0.2913 1.0589 0.3276 0.067 Uiso 1 1 calc R . .
C102 C 0.3323(5) 0.9736(5) 0.2697(6) 0.055(2) Uani 1 1 d . . .
H10B H 0.3248 0.9849 0.2264 0.066 Uiso 1 1 calc R . .
C103 C 0.3616(4) 0.9111(4) 0.2714(5) 0.0364(17) Uani 1 1 d . . .
C104 C 0.3721(4) 0.8966(5) 0.3360(5) 0.0403(18) Uani 1 1 d . . .
H10C H 0.3905 0.8544 0.3379 0.048 Uiso 1 1 calc R . .
C105 C 0.3558(4) 0.9435(4) 0.3984(5) 0.0397(18) Uani 1 1 d . . .
H10D H 0.3624 0.9320 0.4413 0.048 Uiso 1 1 calc R . .
C106 C 0.2843(8) 1.1080(7) 0.4606(9) 0.099(4) Uani 1 1 d . . .
H10E H 0.2809 1.1361 0.5116 0.149 Uiso 1 1 calc R . .
H10F H 0.2301 1.0810 0.4084 0.149 Uiso 1 1 calc R . .
H10G H 0.3161 1.1465 0.4579 0.149 Uiso 1 1 calc R . .
C107 C 0.3047(5) 0.7938(5) 0.1250(5) 0.050(2) Uani 1 1 d . . .
H10H H 0.3172 0.7632 0.0816 0.074 Uiso 1 1 calc R . .
H10I H 0.2619 0.8135 0.1007 0.074 Uiso 1 1 calc R . .
H10J H 0.2869 0.7595 0.1416 0.074 Uiso 1 1 calc R . .
C108 C 0.5244(5) 0.6032(4) 0.4550(5) 0.0337(16) Uani 1 1 d . . .
C109 C 0.6073(5) 0.7216(4) 0.5632(5) 0.0394(18) Uani 1 1 d . . .
H10K H 0.6546 0.7638 0.6141 0.047 Uiso 1 1 calc R . .
C110 C 0.5402(5) 0.7293(4) 0.5115(5) 0.0407(19) Uani 1 1 d . . .
H11B H 0.5315 0.7784 0.5217 0.049 Uiso 1 1 calc R . .
C111 C 0.4983(4) 0.5170(4) 0.4039(4) 0.0318(16) Uani 1 1 d . . .
H11C H 0.4482 0.4847 0.3506 0.038 Uiso 1 1 calc R . .
C112 C 0.5324(4) 0.4013(4) 0.3901(4) 0.0358(18) Uani 1 1 d . . .
H11D H 0.5479 0.3840 0.4329 0.043 Uiso 1 1 calc R . .
C113 C 0.6752(6) 0.3394(5) 0.2786(6) 0.057(2) Uani 1 1 d . . .
C114 C 0.6413(5) 0.3980(5) 0.2744(5) 0.049(2) Uani 1 1 d . . .
H11E H 0.6501 0.4246 0.2481 0.059 Uiso 1 1 calc R . .
C115 C 0.5939(4) 0.4164(4) 0.3101(4) 0.0350(17) Uani 1 1 d . . .
H11F H 0.5687 0.4542 0.3052 0.042 Uiso 1 1 calc R . .
C116 C 0.5831(4) 0.3815(4) 0.3518(4) 0.0332(17) Uani 1 1 d . . .
C117 C 0.6147(6) 0.3220(4) 0.3530(5) 0.052(2) Uani 1 1 d . . .
H11G H 0.6042 0.2943 0.3776 0.062 Uiso 1 1 calc R . .
C118 C 0.6625(6) 0.3025(5) 0.3177(6) 0.065(3) Uani 1 1 d . . .
H11H H 0.6862 0.2634 0.3212 0.078 Uiso 1 1 calc R . .
C119 C 0.7369(8) 0.3500(8) 0.2072(9) 0.100(4) Uani 1 1 d . . .
H11I H 0.7720 0.3276 0.1886 0.150 Uiso 1 1 calc R . .
H11J H 0.7633 0.4079 0.2468 0.150 Uiso 1 1 calc R . .
H11K H 0.6860 0.3384 0.1566 0.150 Uiso 1 1 calc R . .
C120 C 0.4429(5) 0.3500(5) 0.3173(6) 0.054(2) Uani 1 1 d . . .
H12B H 0.4091 0.3621 0.3414 0.082 Uiso 1 1 calc R . .
H12C H 0.4365 0.2933 0.2931 0.082 Uiso 1 1 calc R . .
H12D H 0.4267 0.3622 0.2717 0.082 Uiso 1 1 calc R . .
C121 C 0.8497(5) 1.0091(5) 0.3680(6) 0.046(2) Uani 1 1 d . . .
H12E H 0.8936 1.0615 0.4104 0.055 Uiso 1 1 calc R . .
H12F H 0.8216 1.0050 0.3114 0.055 Uiso 1 1 calc R . .
C122 C 0.8858(5) 0.9437(5) 0.3603(6) 0.047(2) Uani 1 1 d . . .
H12G H 0.9159 0.9492 0.4175 0.056 Uiso 1 1 calc R . .
H12H H 0.9245 0.9503 0.3432 0.056 Uiso 1 1 calc R . .
C123 C 0.8217(5) 0.8593(4) 0.2935(5) 0.0413(18) Uani 1 1 d . . .
H12I H 0.7838 0.8520 0.3113 0.050 Uiso 1 1 calc R . .
H12J H 0.7908 0.8540 0.2364 0.050 Uiso 1 1 calc R . .
C124 C 0.8592(5) 0.7945(4) 0.2851(5) 0.0395(18) Uani 1 1 d . . .
H12K H 0.8171 0.7422 0.2364 0.047 Uiso 1 1 calc R . .
H12L H 0.9001 0.8042 0.2716 0.047 Uiso 1 1 calc R . .
C125 C 0.7131(4) 0.9698(4) 0.3454(5) 0.0320(16) Uani 1 1 d . . .
C126 C 0.7436(4) 1.0106(4) 0.4742(5) 0.0351(17) Uani 1 1 d . . .
H12M H 0.7392 1.0207 0.5221 0.042 Uiso 1 1 calc R . .
C127 C 0.8111(5) 1.0307(5) 0.4784(5) 0.0419(19) Uani 1 1 d . . .
H12N H 0.8634 1.0577 0.5294 0.050 Uiso 1 1 calc R . .
C128 C 0.6576(4) 0.9272(4) 0.2512(5) 0.0328(16) Uani 1 1 d . . .
H12O H 0.6747 0.9226 0.2129 0.039 Uiso 1 1 calc R . .
C129 C 0.5245(5) 0.8496(4) 0.1319(4) 0.0395(18) Uani 1 1 d . . .
H12P H 0.4726 0.8570 0.1242 0.047 Uiso 1 1 calc R . .
C130 C 0.4889(6) 0.5979(5) 0.0248(6) 0.057(2) Uani 1 1 d . . .
C131 C 0.5612(6) 0.6505(5) 0.0859(5) 0.053(2) Uani 1 1 d . . .
H13A H 0.6051 0.6324 0.1047 0.063 Uiso 1 1 calc R . .
C132 C 0.5755(5) 0.7317(5) 0.1237(5) 0.046(2) Uani 1 1 d . . .
H13B H 0.6286 0.7684 0.1671 0.055 Uiso 1 1 calc R . .
C133 C 0.5113(4) 0.7597(4) 0.0978(4) 0.0328(16) Uani 1 1 d . . .
C134 C 0.4380(5) 0.7066(5) 0.0374(5) 0.049(2) Uani 1 1 d . . .
H13C H 0.3945 0.7252 0.0192 0.059 Uiso 1 1 calc R . .
C135 C 0.4214(7) 0.6218(5) -0.0020(6) 0.067(3) Uani 1 1 d . . .
H135 H 0.3682 0.5843 -0.0434 0.080 Uiso 1 1 calc R . .
C136 C 0.4082(9) 0.4625(8) -0.0799(11) 0.119(5) Uani 1 1 d . . .
H13F H 0.4119 0.4090 -0.0989 0.179 Uiso 1 1 calc R . .
H13G H 0.3912 0.4722 -0.1275 0.179 Uiso 1 1 calc R . .
H13H H 0.3689 0.4665 -0.0628 0.179 Uiso 1 1 calc R . .
C137 C 0.5387(6) 0.8692(5) 0.0750(6) 0.059(2) Uani 1 1 d . . .
H13I H 0.5466 0.9257 0.0952 0.089 Uiso 1 1 calc R . .
H13J H 0.4922 0.8363 0.0155 0.089 Uiso 1 1 calc R . .
H13K H 0.5868 0.8584 0.0769 0.089 Uiso 1 1 calc R . .
C138 C 0.9743(4) 0.8253(4) 0.4265(5) 0.0341(17) Uani 1 1 d . A .
C139 C 0.9122(4) 0.7807(4) 0.4722(5) 0.0367(17) Uani 1 1 d . B .
H13L H 0.9014 0.7681 0.5075 0.044 Uiso 1 1 calc R . .
C140 C 0.8571(4) 0.7641(4) 0.3926(5) 0.0388(18) Uani 1 1 d . . .
H14J H 0.8008 0.7379 0.3622 0.047 Uiso 1 1 calc R . .
C141 C 1.0442(5) 0.8654(4) 0.4335(5) 0.0367(17) Uani 1 1 d . A .
H14K H 1.0423 0.8696 0.3878 0.044 Uiso 1 1 calc R . .
C151 C 0.8573(5) 0.5265(6) 0.4512(6) 0.064(3) Uani 1 1 d . . .
H15E H 0.8489 0.5094 0.3937 0.077 Uiso 1 1 calc R . .
H15F H 0.8540 0.4792 0.4570 0.077 Uiso 1 1 calc R . .
C152 C 0.9402(5) 0.5891(6) 0.5210(6) 0.059(2) Uani 1 1 d . . .
H15G H 0.9435 0.6366 0.5158 0.071 Uiso 1 1 calc R . .
H15H H 0.9812 0.5677 0.5130 0.071 Uiso 1 1 calc R . .
C153 C 0.9580(5) 0.6136(5) 0.6122(5) 0.045(2) Uani 1 1 d . . .
H15I H 0.9535 0.5657 0.6168 0.054 Uiso 1 1 calc R . .
H15J H 0.9176 0.6359 0.6204 0.054 Uiso 1 1 calc R . .
C154 C 1.0432(5) 0.6763(4) 0.6843(5) 0.046(2) Uani 1 1 d . . .
H15K H 1.0550 0.6859 0.7410 0.055 Uiso 1 1 calc R . .
H15L H 1.0836 0.6555 0.6740 0.055 Uiso 1 1 calc R . .
C155 C 0.7541(4) 0.5412(5) 0.4922(4) 0.0382(18) Uani 1 1 d . . .
C156 C 0.7103(5) 0.6227(5) 0.4558(5) 0.045(2) Uani 1 1 d . . .
H15M H 0.6802 0.6559 0.4456 0.054 Uiso 1 1 calc R . .
C157 C 0.7666(5) 0.6086(5) 0.4353(5) 0.048(2) Uani 1 1 d . . .
H15N H 0.7838 0.6312 0.4102 0.057 Uiso 1 1 calc R . .
C158 C 0.7577(4) 0.4933(4) 0.5296(5) 0.0419(19) Uani 1 1 d . . .
H15O H 0.7911 0.4615 0.5313 0.050 Uiso 1 1 calc R . .
C159 C 0.7138(4) 0.4464(4) 0.5982(4) 0.0352(17) Uani 1 1 d . . .
H15P H 0.6564 0.4208 0.5762 0.042 Uiso 1 1 calc R . .
C160 C 0.8338(6) 0.5806(5) 0.8748(5) 0.052(2) Uani 1 1 d . . .
C161 C 0.8657(5) 0.6026(5) 0.8355(6) 0.050(2) Uani 1 1 d . . .
H16D H 0.9146 0.6463 0.8703 0.060 Uiso 1 1 calc R . .
C162 C 0.8261(4) 0.5605(4) 0.7435(5) 0.0374(17) Uani 1 1 d . . .
H16E H 0.8470 0.5764 0.7163 0.045 Uiso 1 1 calc R . .
C163 C 0.7575(4) 0.4970(4) 0.6960(5) 0.0356(17) Uani 1 1 d . . .
C164 C 0.7262(5) 0.4743(5) 0.7359(6) 0.047(2) Uani 1 1 d . . .
H16F H 0.6778 0.4303 0.7020 0.056 Uiso 1 1 calc R . .
C165 C 0.7652(5) 0.5153(6) 0.8225(6) 0.053(2) Uani 1 1 d . . .
H16G H 0.7442 0.4981 0.8488 0.063 Uiso 1 1 calc R . .
C166 C 0.9505(7) 0.6746(7) 1.0158(7) 0.097(4) Uani 1 1 d . . .
H16H H 0.9697 0.6963 1.0769 0.146 Uiso 1 1 calc R . .
H16I H 0.9499 0.7180 1.0044 0.146 Uiso 1 1 calc R . .
H16J H 0.9864 0.6484 1.0022 0.146 Uiso 1 1 calc R . .
C167 C 0.7476(6) 0.3790(5) 0.5736(6) 0.061(3) Uani 1 1 d . . .
H16K H 0.7194 0.3457 0.5104 0.091 Uiso 1 1 calc R . .
H16L H 0.7399 0.3464 0.5965 0.091 Uiso 1 1 calc R . .
H16M H 0.8051 0.4019 0.5980 0.091 Uiso 1 1 calc R . .
C168 C 1.0767(4) 0.7751(5) 0.6459(5) 0.0419(18) Uani 1 1 d . A .
C169 C 1.0316(4) 0.8646(5) 0.7027(5) 0.0391(18) Uani 1 1 d . A .
H16N H 1.0170 0.9110 0.7187 0.047 Uiso 1 1 calc R . .
C170 C 1.0197(5) 0.8089(5) 0.7234(5) 0.046(2) Uani 1 1 d . . .
H17D H 0.9965 0.8091 0.7557 0.055 Uiso 1 1 calc R . .
C171 C 1.1127(4) 0.7414(5) 0.5994(5) 0.0390(18) Uani 1 1 d . A .
H17E H 1.1243 0.6939 0.5920 0.047 Uiso 1 1 calc R . .
C172 C 1.1632(5) 0.7445(5) 0.5137(6) 0.058(3) Uani 1 1 d . A .
H17F H 1.2033 0.7911 0.5282 0.070 Uiso 1 1 calc R . .
C173 C 0.9875(6) 0.6295(6) 0.2415(6) 0.061(2) Uani 1 1 d . . .
C174 C 0.9643(6) 0.6302(5) 0.2958(5) 0.052(2) Uani 1 1 d . . .
H17G H 0.9095 0.6046 0.2732 0.062 Uiso 1 1 calc R . .
C175 C 1.0189(4) 0.6671(5) 0.3814(5) 0.0422(19) Uani 1 1 d . . .
H17H H 1.0016 0.6648 0.4175 0.051 Uiso 1 1 calc R . .
C176 C 1.0980(5) 0.7080(5) 0.4187(5) 0.047(2) Uani 1 1 d . . .
C177 C 1.1226(6) 0.7060(6) 0.3602(7) 0.061(3) Uani 1 1 d . . .
H17I H 1.1769 0.7320 0.3816 0.073 Uiso 1 1 calc R . .
C178 C 1.0652(6) 0.6655(6) 0.2732(6) 0.061(2) Uani 1 1 d . . .
H17J H 1.0807 0.6629 0.2343 0.073 Uiso 1 1 calc R . .
C179 C 0.8531(7) 0.5559(7) 0.1146(7) 0.090(4) Uani 1 1 d . . .
H17K H 0.8232 0.5355 0.0524 0.136 Uiso 1 1 calc R . .
H17L H 0.8314 0.5936 0.1421 0.136 Uiso 1 1 calc R . .
H17M H 0.8479 0.5115 0.1238 0.136 Uiso 1 1 calc R . .
C180 C 1.2079(5) 0.6932(6) 0.5300(6) 0.068(3) Uani 1 1 d . . .
H18A H 1.2277 0.6749 0.4912 0.101 Uiso 1 1 calc R . .
H18B H 1.1726 0.6470 0.5198 0.101 Uiso 1 1 calc R . .
H18C H 1.2535 0.7230 0.5902 0.101 Uiso 1 1 calc R . .
Cl1 Cl 0.79626(12) 0.87833(12) 0.59901(13) 0.0434(5) Uani 1 1 d . . .
Cl2 Cl 0.48753(13) 0.27563(12) 0.50464(14) 0.0517(5) Uani 1 1 d . . .
Cl3 Cl 0.41291(13) 0.87770(15) 0.58703(17) 0.0610(6) Uani 1 1 d . . .
Cl4 Cl 0.70648(15) 0.54159(13) 0.19424(14) 0.0579(6) Uani 1 1 d . . .
Cl5 Cl 0.26960(13) 0.36441(14) 0.14338(14) 0.0568(6) Uani 1 1 d . . .
Cl6 Cl 0.06871(15) 0.82227(16) 0.94569(17) 0.0681(7) Uani 1 1 d . . .
Fe1 Fe 0.86499(5) 1.14488(5) 0.92437(6) 0.0279(2) Uani 1 1 d . . .
Fe2 Fe 0.56527(6) 0.91715(6) 0.32101(6) 0.0297(2) Uani 1 1 d . . .
Fe3 Fe 0.65131(6) 0.56976(6) 0.55037(6) 0.0299(2) Uani 1 1 d . . .
Fe4 Fe 1.09699(6) 0.87703(6) 0.59262(6) 0.0335(2) Uani 1 1 d . A .
N1 N 0.7943(3) 1.2159(4) 0.7537(4) 0.0349(14) Uani 1 1 d . . .
N2 N 0.8442(3) 1.1561(3) 0.8271(4) 0.0299(13) Uani 1 1 d . . .
N3 N 0.7984(3) 1.2148(3) 0.9327(3) 0.0285(13) Uani 1 1 d . . .
N4 N 0.5458(3) 1.0334(4) 0.5244(4) 0.0338(14) Uani 1 1 d . . .
N5 N 0.5611(3) 0.9469(3) 0.4223(4) 0.0336(14) Uani 1 1 d . . .
N6 N 0.5431(3) 1.0168(3) 0.3395(4) 0.0298(13) Uani 1 1 d . . .
N7 N 0.6915(3) 0.9498(3) 0.8334(4) 0.0337(14) Uani 1 1 d . . .
N8 N 0.7721(3) 1.0479(3) 0.8489(4) 0.0301(13) Uani 1 1 d . . .
N9 N 0.8705(3) 1.1223(3) 1.0136(3) 0.0273(13) Uani 1 1 d . . .
N10 N 0.7986(3) 0.7407(3) 0.7977(4) 0.0346(14) Uani 1 1 d . . .
N11 N 0.7419(3) 0.6610(3) 0.6585(4) 0.0326(14) Uani 1 1 d . . .
N12 N 0.6185(3) 0.5710(3) 0.6312(4) 0.0300(13) Uani 1 1 d . . .
N13 N 1.0591(4) 1.0885(4) 0.9432(4) 0.0399(15) Uani 1 1 d . . .
N14 N 0.9375(3) 1.0864(3) 0.9099(4) 0.0301(13) Uani 1 1 d . . .
N15 N 0.9697(3) 1.2353(3) 1.0062(4) 0.0287(13) Uani 1 1 d . . .
N16 N 1.0989(4) 1.0941(4) 0.7358(4) 0.0418(16) Uani 1 1 d . . .
N17 N 1.0660(3) 0.9691(4) 0.6327(4) 0.0374(15) Uani 1 1 d . . .
N18 N 1.2056(3) 0.9571(4) 0.6979(4) 0.0366(15) Uani 1 1 d D . .
N19 N 0.5320(4) 0.6886(4) 0.2502(4) 0.0383(15) Uani 1 1 d . . .
N20 N 0.5836(4) 0.8203(4) 0.3135(4) 0.0354(14) Uani 1 1 d . . .
N21 N 0.4509(4) 0.8425(4) 0.2398(4) 0.0362(14) Uani 1 1 d . . .
N22 N 0.4867(3) 0.6556(3) 0.4421(4) 0.0335(14) Uani 1 1 d . . .
N23 N 0.5943(3) 0.6397(3) 0.5279(4) 0.0304(13) Uani 1 1 d . . .
N24 N 0.5506(3) 0.4889(3) 0.4387(3) 0.0292(13) Uani 1 1 d . . .
N25 N 0.7924(4) 1.0055(3) 0.3956(4) 0.0381(15) Uani 1 1 d . . .
N26 N 0.6813(3) 0.9734(3) 0.3912(3) 0.0283(13) Uani 1 1 d . . .
N27 N 0.5851(4) 0.8973(4) 0.2255(4) 0.0370(15) Uani 1 1 d . . .
N28 N 0.8967(3) 0.7918(4) 0.3631(4) 0.0342(14) Uani 1 1 d . . .
N29 N 0.9880(3) 0.8196(3) 0.4938(3) 0.0282(13) Uani 1 1 d . . .
N30 N 1.1091(4) 0.8946(4) 0.5078(4) 0.0396(15) Uani 1 1 d D . .
N31 N 0.7927(4) 0.5574(4) 0.4570(4) 0.0443(16) Uani 1 1 d . . .
N32 N 0.7038(3) 0.5819(3) 0.4932(4) 0.0364(15) Uani 1 1 d . . .
N33 N 0.7141(3) 0.4958(3) 0.5597(3) 0.0305(13) Uani 1 1 d . . .
N34 N 1.0495(4) 0.7516(4) 0.6862(4) 0.0453(16) Uani 1 1 d . . .
N35 N 1.0670(3) 0.8446(4) 0.6559(4) 0.0350(14) Uani 1 1 d . . .
N36 N 1.1287(3) 0.7798(4) 0.5677(4) 0.0415(16) Uani 1 1 d . . .
O1 O 0.5249(3) 0.9813(3) 0.8951(3) 0.0473(14) Uani 1 1 d . . .
O2 O 0.8475(4) 1.2046(5) 0.3770(5) 0.082(2) Uani 1 1 d . . .
O3 O 1.2224(4) 1.1006(4) 1.1778(5) 0.0717(19) Uani 1 1 d . . .
O4 O 0.2788(4) 0.5902(4) 0.4159(4) 0.0588(16) Uani 1 1 d . . .
O5 O 0.9362(4) 1.4620(4) 0.8523(5) 0.0721(19) Uani 1 1 d . . .
O7 O 0.3219(4) 1.0505(4) 0.4661(5) 0.0662(18) Uani 1 1 d . . .
O8 O 0.7222(5) 0.3162(5) 0.2492(5) 0.085(2) Uani 1 1 d . . .
O9 O 0.4816(5) 0.5180(4) -0.0111(5) 0.089(2) Uani 1 1 d . . .
O11 O 0.8682(4) 0.6157(4) 0.9612(4) 0.0674(18) Uani 1 1 d . . .
O12 O 0.9351(5) 0.5952(4) 0.1513(4) 0.079(2) Uani 1 1 d . . .
O13 O 0.7852(7) 0.8164(8) 0.5251(8) 0.156(4) Uiso 1 1 d . . .
O14 O 0.8336(9) 0.8623(10) 0.6620(10) 0.198(6) Uiso 1 1 d . . .
O17 O 0.4525(4) 0.1946(4) 0.4667(5) 0.078(2) Uiso 1 1 d . . .
O18 O 0.5274(6) 0.3134(6) 0.5925(6) 0.115(3) Uiso 1 1 d . . .
O19 O 0.5538(6) 0.2883(6) 0.4907(7) 0.130(3) Uiso 1 1 d . . .
O20 O 0.4384(7) 0.3117(7) 0.4786(8) 0.147(4) Uiso 1 1 d . . .
O21 O 0.4476(6) 0.9621(7) 0.6246(7) 0.129(3) Uiso 1 1 d . . .
O22 O 0.4213(6) 0.8406(6) 0.5148(7) 0.132(3) Uiso 1 1 d . . .
O23 O 0.3366(8) 0.8587(8) 0.5661(9) 0.172(5) Uiso 1 1 d . . .
O24 O 0.4569(8) 0.8532(9) 0.6470(9) 0.177(5) Uiso 1 1 d . . .
O25 O 0.7791(4) 0.5485(4) 0.2620(5) 0.078(2) Uiso 1 1 d . . .
O26 O 0.6460(5) 0.5429(5) 0.2133(5) 0.085(2) Uiso 1 1 d . . .
O27 O 0.7201(5) 0.6044(5) 0.1811(5) 0.093(2) Uiso 1 1 d . . .
O28 O 0.6750(5) 0.4638(6) 0.1175(6) 0.108(3) Uiso 1 1 d . . .
O29 O 0.1997(4) 0.3595(4) 0.0736(5) 0.082(2) Uiso 1 1 d . . .
O30 O 0.3077(5) 0.4400(6) 0.2156(6) 0.107(3) Uiso 1 1 d . . .
O31 O 0.2457(6) 0.3184(7) 0.1706(7) 0.130(3) Uiso 1 1 d . . .
O32 O 0.3170(8) 0.3304(8) 0.1173(9) 0.171(5) Uiso 1 1 d . . .
O33 O 0.0563(5) 0.8774(5) 0.9218(6) 0.098(3) Uiso 1 1 d . . .
O34 O 0.0256(6) 0.7447(6) 0.8677(7) 0.122(3) Uiso 1 1 d . . .
C181 C 0.3322(7) 0.9607(7) 0.0542(7) 0.078(3) Uiso 1 1 d . . .
N37 N 0.3857(6) 0.9374(6) 0.0721(7) 0.091(3) Uiso 1 1 d . . .
N38 N 0.6790(6) 0.3766(7) 0.8611(7) 0.100(3) Uiso 1 1 d . . .
C183 C 0.6527(7) 0.4164(7) 0.8927(8) 0.084(3) Uiso 1 1 d . . .
C182 C 0.2674(8) 0.9900(9) 0.0263(10) 0.112(4) Uiso 1 1 d . . .
H18E H 0.2351 0.9846 0.0501 0.167 Uiso 1 1 calc R . .
H18F H 0.2335 0.9592 -0.0370 0.167 Uiso 1 1 calc R . .
H18G H 0.2894 1.0464 0.0467 0.167 Uiso 1 1 calc R . .
C184 C 0.6171(10) 0.4736(9) 0.9349(10) 0.127(5) Uiso 1 1 d . . .
H18N H 0.5995 0.5057 0.9106 0.191 Uiso 1 1 d R . .
H18D H 0.6590 0.5038 0.9951 0.191 Uiso 1 1 d R . .
H18K H 0.5752 0.4401 0.9304 0.191 Uiso 1 1 d R . .
O35 O 0.0224(9) 0.8198(9) 0.9796(10) 0.180(5) Uiso 1 1 d . . .
O36 O 0.1429(10) 0.8384(9) 1.0076(10) 0.191(6) Uiso 1 1 d . . .
C187 C 0.5082(7) 0.7078(7) 0.8421(8) 0.081(3) Uiso 1 1 d . . .
N39 N 0.9903(8) 0.8693(9) 0.2421(9) 0.137(5) Uiso 1 1 d . . .
N40 N 0.5103(7) 0.7365(8) 0.8075(8) 0.120(4) Uiso 1 1 d . . .
C185 C 0.9975(9) 0.9087(10) 0.2135(10) 0.114(5) Uiso 1 1 d . . .
C186 C 0.9975(14) 0.9338(14) 0.1547(15) 0.188(9) Uiso 1 1 d . . .
H18H H 1.0034 0.9904 0.1794 0.282 Uiso 1 1 calc R . .
H18I H 0.9467 0.9021 0.0984 0.282 Uiso 1 1 calc R . .
H18J H 1.0423 0.9255 0.1471 0.282 Uiso 1 1 calc R . .
C188 C 0.5074(11) 0.6698(11) 0.8799(12) 0.152(7) Uiso 1 1 d . . .
H18O H 0.5372 0.6339 0.8774 0.229 Uiso 1 1 d R . .
H18L H 0.4509 0.6453 0.8539 0.229 Uiso 1 1 d R . .
H18M H 0.5258 0.7126 0.9371 0.229 Uiso 1 1 d R . .
C190 C 0.2988(10) 0.5545(10) 0.6178(11) 0.131(5) Uiso 1 1 d . . .
H19C H 0.3365 0.6044 0.6372 0.196 Uiso 1 1 calc R . .
H19D H 0.2869 0.5129 0.5613 0.196 Uiso 1 1 calc R . .
H19E H 0.3228 0.5382 0.6598 0.196 Uiso 1 1 calc R . .
N41 N 0.1446(9) 0.5652(9) 0.5999(10) 0.146(5) Uiso 1 1 d . . .
C189 C 0.2214(14) 0.5672(13) 0.6099(14) 0.168(7) Uiso 1 1 d . . .
C191 C 0.7237(8) 0.6824(8) -0.0288(9) 0.091(4) Uiso 1 1 d . . .
N42 N 0.6803(8) 0.6630(8) -0.0982(9) 0.119(4) Uiso 1 1 d . . .
O15 O 0.8389(11) 0.9515(11) 0.6352(11) 0.214(6) Uiso 1 1 d . . .
C192 C 0.7735(9) 0.7137(9) 0.0613(10) 0.120(5) Uiso 1 1 d . . .
H19F H 0.8110 0.6847 0.0715 0.180 Uiso 1 1 calc R . .
H19G H 0.7400 0.7076 0.0837 0.180 Uiso 1 1 calc R . .
H19H H 0.8038 0.7704 0.0909 0.180 Uiso 1 1 calc R . .
O16 O 0.7233(9) 0.8731(8) 0.5826(9) 0.176(5) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C142 N30 1.491(14) . ?
C142 C150 1.520(16) . ?
C142 C146 1.520(14) . ?
C142 H14A 1.0000 . ?
C143 C148 1.352(13) . ?
C143 C144 1.372(13) . ?
C143 O10 1.416(16) . ?
C144 C145 1.384(14) . ?
C144 H14B 0.9500 . ?
C145 C146 1.359(13) . ?
C145 H14C 0.9500 . ?
C146 C147 1.348(13) . ?
C147 C148 1.359(14) . ?
C147 H14D 0.9500 . ?
C148 H14E 0.9500 . ?
O10 C149 1.451(17) . ?
C149 H14F 0.9800 . ?
C149 H14G 0.9800 . ?
C149 H14H 0.9800 . ?
C150 H15A 0.9800 . ?
C150 H15B 0.9800 . ?
C150 H15C 0.9800 . ?
C242 N30 1.500(12) . ?
C242 C250 1.505(15) . ?
C242 C246 1.512(13) . ?
C242 H24A 1.0000 . ?
C243 C244 1.359(12) . ?
C243 C248 1.362(12) . ?
C243 O10' 1.418(15) . ?
C244 C245 1.368(12) . ?
C244 H24B 0.9500 . ?
C245 C246 1.361(12) . ?
C245 H24C 0.9500 . ?
C246 C247 1.365(11) . ?
C247 C248 1.358(13) . ?
C247 H24D 0.9500 . ?
C248 H24E 0.9500 . ?
O10' C249 1.425(15) . ?
C249 H24F 0.9800 . ?
C249 H24G 0.9800 . ?
C249 H24H 0.9800 . ?
C250 H25A 0.9800 . ?
C250 H25B 0.9800 . ?
C250 H25C 0.9800 . ?
C82 N18 1.475(12) . ?
C82 C86 1.528(12) . ?
C82 C90 1.542(15) . ?
C82 H82A 1.0000 . ?
C83 C88 1.354(13) . ?
C83 C84 1.368(12) . ?
C83 O6 1.393(15) . ?
C84 C85 1.395(13) . ?
C84 H84A 0.9500 . ?
C85 C86 1.349(12) . ?
C85 H85A 0.9500 . ?
C86 C87 1.357(12) . ?
C87 C88 1.363(13) . ?
C87 H87A 0.9500 . ?
C88 H88A 0.9500 . ?
O6 C89 1.21(3) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C82' N18 1.480(13) . ?
C82' C86' 1.504(13) . ?
C82' C90' 1.565(16) . ?
C82' H82B 1.0000 . ?
C83' C88' 1.359(13) . ?
C83' C84' 1.373(12) . ?
C83' O6' 1.388(16) . ?
C84' C85' 1.385(13) . ?
C84' H84B 0.9500 . ?
C85' C86' 1.359(12) . ?
C85' H85B 0.9500 . ?
C86' C87' 1.375(12) . ?
C87' C88' 1.374(14) . ?
C87' H87B 0.9500 . ?
C88' H88B 0.9500 . ?
O6' C89' 1.21(3) . ?
C89' H89D 0.9800 . ?
C89' H89E 0.9800 . ?
C89' H89F 0.9800 . ?
C90' H90D 0.9800 . ?
C90' H90E 0.9800 . ?
C90' H90F 0.9800 . ?
Cl7 O40 1.381(12) . ?
Cl7 O37 1.390(10) . ?
Cl7 O38 1.411(11) . ?
Cl7 O39 1.419(11) . ?
Cl7' O40' 1.377(12) . ?
Cl7' O38' 1.393(12) . ?
Cl7' O37' 1.418(12) . ?
Cl7' O39' 1.422(12) . ?
Cl8 O44 1.394(12) . ?
Cl8 O41 1.405(12) . ?
Cl8 O42 1.406(11) . ?
Cl8 O43 1.416(11) . ?
Cl8' O43' 1.388(10) . ?
Cl8' O42' 1.400(10) . ?
Cl8' O44' 1.415(11) . ?
Cl8' O41' 1.440(10) . ?
C1 N1 1.455(9) . ?
C1 C2 1.548(10) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.520(10) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.529(10) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N4 1.486(9) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 N2 1.348(9) . ?
C5 N1 1.364(9) . ?
C5 C8 1.438(10) . ?
C6 C7 1.346(11) . ?
C6 N2 1.384(9) . ?
C6 H6A 0.9500 . ?
C7 N1 1.362(10) . ?
C7 H7A 0.9500 . ?
C8 N3 1.272(9) . ?
C8 H8A 0.9500 . ?
C9 C17 1.493(9) . ?
C9 N3 1.504(8) . ?
C9 C13 1.517(10) . ?
C9 H9A 1.0000 . ?
C10 O1 1.364(9) . ?
C10 C11 1.403(10) . ?
C10 C15 1.413(11) . ?
C11 C12 1.363(10) . ?
C11 H11A 0.9500 . ?
C12 C13 1.411(10) . ?
C12 H12A 0.9500 . ?
C13 C14 1.405(10) . ?
C14 C15 1.369(10) . ?
C14 H14I 0.9500 . ?
C15 H15D 0.9500 . ?
C16 O1 1.426(10) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 N5 1.333(9) . ?
C18 N4 1.351(9) . ?
C18 C21 1.431(10) . ?
C19 C20 1.358(11) . ?
C19 N5 1.371(9) . ?
C19 H19A 0.9500 . ?
C20 N4 1.353(10) . ?
C20 H20A 0.9500 . ?
C21 N6 1.320(9) . ?
C21 H21A 0.9500 . ?
C22 N6 1.499(9) . ?
C22 C26 1.504(11) . ?
C22 C30 1.516(11) . ?
C22 H22A 1.0000 . ?
C23 O2 1.366(11) . ?
C23 C28 1.395(12) . ?
C23 C24 1.398(13) . ?
C24 C25 1.414(12) . ?
C24 H24I 0.9500 . ?
C25 C26 1.374(10) . ?
C25 H25D 0.9500 . ?
C26 C27 1.372(10) . ?
C27 C28 1.360(11) . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
C29 O2 1.389(15) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 N7 1.466(10) . ?
C31 C32 1.533(11) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.521(10) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.512(10) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 N10 1.469(9) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 N8 1.311(9) . ?
C35 N7 1.386(9) . ?
C35 C38 1.410(10) . ?
C36 C37 1.340(11) . ?
C36 N8 1.380(9) . ?
C36 H36A 0.9500 . ?
C37 N7 1.348(9) . ?
C37 H37C 0.9500 . ?
C38 N9 1.305(9) . ?
C38 H38C 0.9500 . ?
C39 N9 1.469(9) . ?
C39 C47 1.489(11) . ?
C39 C43 1.515(11) . ?
C39 H39C 1.0000 . ?
C40 C45 1.367(12) . ?
C40 O3 1.387(10) . ?
C40 C41 1.395(12) . ?
C41 C42 1.348(11) . ?
C41 H41C 0.9500 . ?
C42 C43 1.407(11) . ?
C42 H42C 0.9500 . ?
C43 C44 1.381(10) . ?
C44 C45 1.402(11) . ?
C44 H44C 0.9500 . ?
C45 H45A 0.9500 . ?
C46 O3 1.435(12) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 N10 1.319(9) . ?
C48 N11 1.339(9) . ?
C48 C51 1.404(10) . ?
C49 N11 1.342(9) . ?
C49 C50 1.369(10) . ?
C49 H49A 0.9500 . ?
C50 N10 1.391(9) . ?
C50 H50A 0.9500 . ?
C51 N12 1.301(9) . ?
C51 H51A 0.9500 . ?
C52 N12 1.476(9) . ?
C52 C60 1.505(10) . ?
C52 C56 1.531(10) . ?
C52 H52A 1.0000 . ?
C53 C58 1.343(11) . ?
C53 O4 1.377(9) . ?
C53 C54 1.418(11) . ?
C54 C55 1.385(11) . ?
C54 H54A 0.9500 . ?
C55 C56 1.405(11) . ?
C55 H55A 0.9500 . ?
C56 C57 1.402(10) . ?
C57 C58 1.369(10) . ?
C57 H57A 0.9500 . ?
C58 H58A 0.9500 . ?
C59 O4 1.374(10) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.490(11) . ?
C61 N13 1.492(10) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.531(11) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.545(10) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 N16 1.458(9) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 N14 1.268(9) . ?
C65 N13 1.369(9) . ?
C65 C68 1.465(9) . ?
C66 C67 1.289(11) . ?
C66 N14 1.370(9) . ?
C66 H66A 0.9500 . ?
C67 N13 1.372(10) . ?
C67 H67A 0.9500 . ?
C68 N15 1.262(8) . ?
C68 H68A 0.9500 . ?
C69 N15 1.492(8) . ?
C69 C77 1.512(10) . ?
C69 C73 1.527(10) . ?
C69 H69A 1.0000 . ?
C70 C75 1.343(12) . ?
C70 O5 1.392(10) . ?
C70 C71 1.401(11) . ?
C71 C72 1.371(10) . ?
C71 H71A 0.9500 . ?
C72 C73 1.388(10) . ?
C72 H72A 0.9500 . ?
C73 C74 1.399(10) . ?
C74 C75 1.358(12) . ?
C74 H74A 0.9500 . ?
C75 H75A 0.9500 . ?
C76 O5 1.399(12) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 N16 1.344(10) . ?
C78 N17 1.358(9) . ?
C78 C81 1.438(11) . ?
C79 C80 1.336(11) . ?
C79 N17 1.396(9) . ?
C79 H79A 0.9500 . ?
C80 N16 1.396(10) . ?
C80 H80A 0.9500 . ?
C81 N18 1.274(10) . ?
C81 H81A 0.9500 . ?
C91 N19 1.450(9) . ?
C91 C92 1.514(10) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 C93 1.552(10) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.477(10) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 N22 1.438(9) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 N20 1.344(9) . ?
C95 N19 1.358(9) . ?
C95 C98 1.424(10) . ?
C96 C97 1.368(10) . ?
C96 N20 1.377(9) . ?
C96 H96A 0.9500 . ?
C97 N19 1.374(10) . ?
C97 H97A 0.9500 . ?
C98 N21 1.302(9) . ?
C98 H98A 0.9500 . ?
C99 N21 1.479(9) . ?
C99 C107 1.496(11) . ?
C99 C103 1.506(11) . ?
C99 H99A 1.0000 . ?
C100 C105 1.350(11) . ?
C100 O7 1.393(10) . ?
C100 C101 1.403(12) . ?
C101 C102 1.408(13) . ?
C101 H10A 0.9500 . ?
C102 C103 1.416(11) . ?
C102 H10B 0.9500 . ?
C103 C104 1.389(10) . ?
C104 C105 1.403(11) . ?
C104 H10C 0.9500 . ?
C105 H10D 0.9500 . ?
C106 O7 1.428(12) . ?
C106 H10E 0.9800 . ?
C106 H10F 0.9800 . ?
C106 H10G 0.9800 . ?
C107 H10H 0.9800 . ?
C107 H10I 0.9800 . ?
C107 H10J 0.9800 . ?
C108 N23 1.307(9) . ?
C108 N22 1.375(9) . ?
C108 C111 1.448(10) . ?
C109 C110 1.348(10) . ?
C109 N23 1.403(9) . ?
C109 H10K 0.9500 . ?
C110 N22 1.367(9) . ?
C110 H11B 0.9500 . ?
C111 N24 1.290(9) . ?
C111 H11C 0.9500 . ?
C112 N24 1.488(8) . ?
C112 C116 1.503(11) . ?
C112 C120 1.555(10) . ?
C112 H11D 1.0000 . ?
C113 O8 1.325(10) . ?
C113 C118 1.367(13) . ?
C113 C114 1.403(12) . ?
C114 C115 1.403(11) . ?
C114 H11E 0.9500 . ?
C115 C116 1.369(10) . ?
C115 H11F 0.9500 . ?
C116 C117 1.383(10) . ?
C117 C118 1.407(13) . ?
C117 H11G 0.9500 . ?
C118 H11H 0.9500 . ?
C119 O8 1.393(15) . ?
C119 H11I 0.9800 . ?
C119 H11J 0.9800 . ?
C119 H11K 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C120 H12D 0.9800 . ?
C121 N25 1.477(10) . ?
C121 C122 1.513(11) . ?
C121 H12E 0.9900 . ?
C121 H12F 0.9900 . ?
C122 C123 1.547(11) . ?
C122 H12G 0.9900 . ?
C122 H12H 0.9900 . ?
C123 C124 1.518(10) . ?
C123 H12I 0.9900 . ?
C123 H12J 0.9900 . ?
C124 N28 1.447(9) . ?
C124 H12K 0.9900 . ?
C124 H12L 0.9900 . ?
C125 N26 1.317(9) . ?
C125 N25 1.329(9) . ?
C125 C128 1.468(10) . ?
C126 C127 1.313(10) . ?
C126 N26 1.351(9) . ?
C126 H12M 0.9500 . ?
C127 N25 1.380(10) . ?
C127 H12N 0.9500 . ?
C128 N27 1.265(9) . ?
C128 H12O 0.9500 . ?
C129 N27 1.474(9) . ?
C129 C137 1.488(11) . ?
C129 C133 1.551(10) . ?
C129 H12P 1.0000 . ?
C130 C131 1.312(12) . ?
C130 O9 1.387(10) . ?
C130 C135 1.410(14) . ?
C131 C132 1.383(11) . ?
C131 H13A 0.9500 . ?
C132 C133 1.405(10) . ?
C132 H13B 0.9500 . ?
C133 C134 1.325(11) . ?
C134 C135 1.441(12) . ?
C134 H13C 0.9500 . ?
C135 H135 0.9500 . ?
C136 O9 1.365(15) . ?
C136 H13F 0.9800 . ?
C136 H13G 0.9800 . ?
C136 H13H 0.9800 . ?
C137 H13I 0.9800 . ?
C137 H13J 0.9800 . ?
C137 H13K 0.9800 . ?
C138 N29 1.324(9) . ?
C138 N28 1.336(9) . ?
C138 C141 1.449(10) . ?
C139 C140 1.349(10) . ?
C139 N29 1.400(9) . ?
C139 H13L 0.9500 . ?
C140 N28 1.375(9) . ?
C140 H14J 0.9500 . ?
C141 N30 1.286(10) . ?
C141 H14K 0.9500 . ?
C151 N31 1.493(11) . ?
C151 C152 1.517(12) . ?
C151 H15E 0.9900 . ?
C151 H15F 0.9900 . ?
C152 C153 1.549(11) . ?
C152 H15G 0.9900 . ?
C152 H15H 0.9900 . ?
C153 C154 1.550(11) . ?
C153 H15I 0.9900 . ?
C153 H15J 0.9900 . ?
C154 N34 1.465(10) . ?
C154 H15K 0.9900 . ?
C154 H15L 0.9900 . ?
C155 N32 1.333(10) . ?
C155 N31 1.355(10) . ?
C155 C158 1.434(11) . ?
C156 N32 1.355(9) . ?
C156 C157 1.362(11) . ?
C156 H15M 0.9500 . ?
C157 N31 1.324(11) . ?
C157 H15N 0.9500 . ?
C158 N33 1.253(9) . ?
C158 H15O 0.9500 . ?
C159 N33 1.490(9) . ?
C159 C163 1.517(10) . ?
C159 C167 1.533(11) . ?
C159 H15P 1.0000 . ?
C160 O11 1.352(10) . ?
C160 C165 1.367(13) . ?
C160 C161 1.386(12) . ?
C161 C162 1.429(11) . ?
C161 H16D 0.9500 . ?
C162 C163 1.360(10) . ?
C162 H16E 0.9500 . ?
C163 C164 1.394(11) . ?
C164 C165 1.342(12) . ?
C164 H16F 0.9500 . ?
C165 H16G 0.9500 . ?
C166 O11 1.479(13) . ?
C166 H16H 0.9800 . ?
C166 H16I 0.9800 . ?
C166 H16J 0.9800 . ?
C167 H16K 0.9800 . ?
C167 H16L 0.9800 . ?
C167 H16M 0.9800 . ?
C168 N35 1.344(10) . ?
C168 N34 1.359(10) . ?
C168 C171 1.407(11) . ?
C169 N35 1.364(9) . ?
C169 C170 1.374(11) . ?
C169 H16N 0.9500 . ?
C170 N34 1.407(10) . ?
C170 H17D 0.9500 . ?
C171 N36 1.284(10) . ?
C171 H17E 0.9500 . ?
C172 C180 1.448(13) . ?
C172 N36 1.497(10) . ?
C172 C176 1.528(13) . ?
C172 H17F 1.0000 . ?
C173 C178 1.348(13) . ?
C173 C174 1.366(13) . ?
C173 O12 1.416(11) . ?
C174 C175 1.349(11) . ?
C174 H17G 0.9500 . ?
C175 C176 1.370(11) . ?
C175 H17H 0.9500 . ?
C176 C177 1.456(12) . ?
C177 C178 1.375(13) . ?
C177 H17I 0.9500 . ?
C178 H17J 0.9500 . ?
C179 O12 1.413(13) . ?
C179 H17K 0.9800 . ?
C179 H17L 0.9800 . ?
C179 H17M 0.9800 . ?
C180 H18A 0.9800 . ?
C180 H18B 0.9800 . ?
C180 H18C 0.9800 . ?
Cl1 O15 1.291(18) . ?
Cl1 O16 1.311(14) . ?
Cl1 O14 1.351(17) . ?
Cl1 O13 1.370(13) . ?
Cl2 O20 1.311(12) . ?
Cl2 O18 1.364(10) . ?
Cl2 O17 1.384(7) . ?
Cl2 O19 1.480(11) . ?
Cl3 O23 1.340(14) . ?
Cl3 O22 1.423(11) . ?
Cl3 O21 1.442(11) . ?
Cl3 O24 1.452(15) . ?
Cl4 O27 1.406(9) . ?
Cl4 O26 1.410(8) . ?
Cl4 O25 1.420(7) . ?
Cl4 O28 1.445(9) . ?
Cl5 O32 1.362(14) . ?
Cl5 O30 1.374(9) . ?
Cl5 O31 1.395(12) . ?
Cl5 O29 1.428(8) . ?
Cl6 O36 1.329(16) . ?
Cl6 O33 1.369(9) . ?
Cl6 O35 1.376(15) . ?
Cl6 O34 1.438(11) . ?
Fe1 N8 1.938(6) . ?
Fe1 N2 1.944(6) . ?
Fe1 N14 1.961(6) . ?
Fe1 N3 1.996(6) . ?
Fe1 N15 1.997(6) . ?
Fe1 N9 2.005(6) . ?
Fe2 N5 1.922(6) . ?
Fe2 N20 1.933(6) . ?
Fe2 N26 1.954(5) . ?
Fe2 N6 1.969(6) . ?
Fe2 N21 2.006(6) . ?
Fe2 N27 2.027(6) . ?
Fe3 N23 1.935(6) . ?
Fe3 N32 1.936(6) . ?
Fe3 N11 1.953(6) . ?
Fe3 N24 1.993(5) . ?
Fe3 N12 2.005(6) . ?
Fe3 N33 2.015(6) . ?
Fe4 N17 1.927(6) . ?
Fe4 N29 1.931(5) . ?
Fe4 N35 1.932(6) . ?
Fe4 N36 2.000(7) . ?
Fe4 N30 2.002(7) . ?
Fe4 N18 2.025(6) . ?
C181 N37 1.161(13) . ?
C181 C182 1.437(17) . ?
N38 C183 1.111(13) . ?
C183 C184 1.532(18) . ?
C182 H18E 0.9800 . ?
C182 H18F 0.9800 . ?
C182 H18G 0.9800 . ?
C184 H18N 0.9599 . ?
C184 H18D 0.9599 . ?
C184 H18K 0.9601 . ?
C187 N40 1.086(16) . ?
C187 C188 1.29(2) . ?
N39 C185 1.185(19) . ?
C185 C186 1.48(2) . ?
C186 H18H 0.9800 . ?
C186 H18I 0.9800 . ?
C186 H18J 0.9800 . ?
C188 H18O 0.9599 . ?
C188 H18L 0.9599 . ?
C188 H18M 0.9600 . ?
C190 C189 1.52(2) . ?
C190 H19C 0.9800 . ?
C190 H19D 0.9800 . ?
C190 H19E 0.9800 . ?
N41 C189 1.43(2) . ?
C191 N42 1.126(15) . ?
C191 C192 1.419(18) . ?
C192 H19F 0.9800 . ?
C192 H19G 0.9800 . ?
C192 H19H 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N30 C142 C150 114.9(13) . . ?
N30 C142 C146 108.2(10) . . ?
C150 C142 C146 111.6(14) . . ?
N30 C142 H14A 107.3 . . ?
C150 C142 H14A 107.3 . . ?
C146 C142 H14A 107.3 . . ?
C148 C143 C144 120.9(14) . . ?
C148 C143 O10 118.7(12) . . ?
C144 C143 O10 120.5(12) . . ?
C143 C144 C145 118.3(14) . . ?
C143 C144 H14B 120.9 . . ?
C145 C144 H14B 120.9 . . ?
C146 C145 C144 118.8(14) . . ?
C146 C145 H14C 120.6 . . ?
C144 C145 H14C 120.6 . . ?
C147 C146 C145 120.7(13) . . ?
C147 C146 C142 118.9(11) . . ?
C145 C146 C142 119.7(10) . . ?
C146 C147 C148 119.3(14) . . ?
C146 C147 H14D 120.4 . . ?
C148 C147 H14D 120.3 . . ?
C143 C148 C147 120.0(14) . . ?
C143 C148 H14E 120.0 . . ?
C147 C148 H14E 120.0 . . ?
C143 O10 C149 118.6(16) . . ?
O10 C149 H14F 109.5 . . ?
O10 C149 H14G 109.5 . . ?
H14F C149 H14G 109.5 . . ?
O10 C149 H14H 109.5 . . ?
H14F C149 H14H 109.5 . . ?
H14G C149 H14H 109.5 . . ?
C142 C150 H15A 109.5 . . ?
C142 C150 H15B 109.5 . . ?
H15A C150 H15B 109.5 . . ?
C142 C150 H15C 109.5 . . ?
H15A C150 H15C 109.5 . . ?
H15B C150 H15C 109.5 . . ?
N30 C242 C250 115.5(11) . . ?
N30 C242 C246 113.1(9) . . ?
C250 C242 C246 111.1(11) . . ?
N30 C242 H24A 105.4 . . ?
C250 C242 H24A 105.4 . . ?
C246 C242 H24A 105.4 . . ?
C244 C243 C248 121.9(12) . . ?
C244 C243 O10' 121.1(10) . . ?
C248 C243 O10' 116.9(10) . . ?
C243 C244 C245 117.4(11) . . ?
C243 C244 H24B 121.3 . . ?
C245 C244 H24B 121.3 . . ?
C246 C245 C244 121.0(11) . . ?
C246 C245 H24C 119.5 . . ?
C244 C245 H24C 119.5 . . ?
C245 C246 C247 120.1(10) . . ?
C245 C246 C242 120.8(9) . . ?
C247 C246 C242 118.1(9) . . ?
C248 C247 C246 118.8(11) . . ?
C248 C247 H24D 120.6 . . ?
C246 C247 H24D 120.6 . . ?
C247 C248 C243 119.6(12) . . ?
C247 C248 H24E 120.2 . . ?
C243 C248 H24E 120.2 . . ?
C243 O10' C249 119.9(12) . . ?
O10' C249 H24F 109.5 . . ?
O10' C249 H24G 109.5 . . ?
H24F C249 H24G 109.5 . . ?
O10' C249 H24H 109.5 . . ?
H24F C249 H24H 109.5 . . ?
H24G C249 H24H 109.5 . . ?
C242 C250 H25A 109.5 . . ?
C242 C250 H25B 109.5 . . ?
H25A C250 H25B 109.5 . . ?
C242 C250 H25C 109.5 . . ?
H25A C250 H25C 109.5 . . ?
H25B C250 H25C 109.5 . . ?
N18 C82 C86 111.1(9) . . ?
N18 C82 C90 115.9(11) . . ?
C86 C82 C90 112.2(11) . . ?
N18 C82 H82A 105.6 . . ?
C86 C82 H82A 105.6 . . ?
C90 C82 H82A 105.6 . . ?
C88 C83 C84 120.8(12) . . ?
C88 C83 O6 118.2(10) . . ?
C84 C83 O6 121.0(11) . . ?
C83 C84 C85 118.2(12) . . ?
C83 C84 H84A 120.9 . . ?
C85 C84 H84A 120.9 . . ?
C86 C85 C84 120.4(11) . . ?
C86 C85 H85A 119.8 . . ?
C84 C85 H85A 119.8 . . ?
C85 C86 C87 119.9(11) . . ?
C85 C86 C82 121.2(9) . . ?
C87 C86 C82 118.9(10) . . ?
C86 C87 C88 120.5(12) . . ?
C86 C87 H87A 119.8 . . ?
C88 C87 H87A 119.8 . . ?
C83 C88 C87 119.5(13) . . ?
C83 C88 H88A 120.3 . . ?
C87 C88 H88A 120.3 . . ?
C89 O6 C83 123.7(18) . . ?
O6 C89 H89A 109.5 . . ?
O6 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
O6 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C82 C90 H90A 109.5 . . ?
C82 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C82 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
N18 C82' C86' 115.0(10) . . ?
N18 C82' C90' 114.2(11) . . ?
C86' C82' C90' 113.5(12) . . ?
N18 C82' H82B 104.1 . . ?
C86' C82' H82B 104.1 . . ?
C90' C82' H82B 104.1 . . ?
C88' C83' C84' 120.8(13) . . ?
C88' C83' O6' 119.2(11) . . ?
C84' C83' O6' 120.0(12) . . ?
C83' C84' C85' 118.7(13) . . ?
C83' C84' H84B 120.6 . . ?
C85' C84' H84B 120.6 . . ?
C86' C85' C84' 122.5(13) . . ?
C86' C85' H85B 118.8 . . ?
C84' C85' H85B 118.8 . . ?
C85' C86' C87' 116.0(11) . . ?
C85' C86' C82' 122.9(10) . . ?
C87' C86' C82' 121.0(11) . . ?
C88' C87' C86' 123.5(13) . . ?
C88' C87' H87B 118.3 . . ?
C86' C87' H87B 118.3 . . ?
C83' C88' C87' 117.6(13) . . ?
C83' C88' H88B 121.2 . . ?
C87' C88' H88B 121.2 . . ?
C89' O6' C83' 120.1(18) . . ?
O6' C89' H89D 109.5 . . ?
O6' C89' H89E 109.5 . . ?
H89D C89' H89E 109.5 . . ?
O6' C89' H89F 109.5 . . ?
H89D C89' H89F 109.5 . . ?
H89E C89' H89F 109.5 . . ?
C82' C90' H90D 109.5 . . ?
C82' C90' H90E 109.5 . . ?
H90D C90' H90E 109.5 . . ?
C82' C90' H90F 109.5 . . ?
H90D C90' H90F 109.5 . . ?
H90E C90' H90F 109.5 . . ?
O40 Cl7 O37 109.5(9) . . ?
O40 Cl7 O38 108.6(10) . . ?
O37 Cl7 O38 112.1(9) . . ?
O40 Cl7 O39 109.7(9) . . ?
O37 Cl7 O39 110.9(8) . . ?
O38 Cl7 O39 105.8(9) . . ?
O40' Cl7' O38' 110.5(11) . . ?
O40' Cl7' O37' 109.8(11) . . ?
O38' Cl7' O37' 109.5(11) . . ?
O40' Cl7' O39' 110.7(11) . . ?
O38' Cl7' O39' 109.1(11) . . ?
O37' Cl7' O39' 107.2(11) . . ?
O44 Cl8 O41 109.0(10) . . ?
O44 Cl8 O42 110.0(10) . . ?
O41 Cl8 O42 111.3(11) . . ?
O44 Cl8 O43 109.2(9) . . ?
O41 Cl8 O43 107.7(10) . . ?
O42 Cl8 O43 109.5(10) . . ?
O43' Cl8' O42' 111.5(8) . . ?
O43' Cl8' O44' 112.2(8) . . ?
O42' Cl8' O44' 110.0(9) . . ?
O43' Cl8' O41' 107.1(8) . . ?
O42' Cl8' O41' 109.5(8) . . ?
O44' Cl8' O41' 106.3(8) . . ?
N1 C1 C2 110.5(6) . . ?
N1 C1 H1A 109.5 . . ?
C2 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
C2 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
C3 C2 C1 112.1(6) . . ?
C3 C2 H2A 109.2 . . ?
C1 C2 H2A 109.2 . . ?
C3 C2 H2B 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C2 C3 C4 112.4(7) . . ?
C2 C3 H3A 109.1 . . ?
C4 C3 H3A 109.1 . . ?
C2 C3 H3B 109.1 . . ?
C4 C3 H3B 109.1 . . ?
H3A C3 H3B 107.9 . . ?
N4 C4 C3 112.4(6) . . ?
N4 C4 H4A 109.1 . . ?
C3 C4 H4A 109.1 . . ?
N4 C4 H4B 109.1 . . ?
C3 C4 H4B 109.1 . . ?
H4A C4 H4B 107.9 . . ?
N2 C5 N1 111.1(6) . . ?
N2 C5 C8 116.1(6) . . ?
N1 C5 C8 132.7(7) . . ?
C7 C6 N2 108.5(7) . . ?
C7 C6 H6A 125.7 . . ?
N2 C6 H6A 125.7 . . ?
C6 C7 N1 109.2(6) . . ?
C6 C7 H7A 125.4 . . ?
N1 C7 H7A 125.4 . . ?
N3 C8 C5 114.2(6) . . ?
N3 C8 H8A 122.9 . . ?
C5 C8 H8A 122.9 . . ?
C17 C9 N3 115.7(6) . . ?
C17 C9 C13 112.5(6) . . ?
N3 C9 C13 109.1(5) . . ?
C17 C9 H9A 106.3 . . ?
N3 C9 H9A 106.3 . . ?
C13 C9 H9A 106.3 . . ?
O1 C10 C11 115.6(7) . . ?
O1 C10 C15 125.2(7) . . ?
C11 C10 C15 119.2(7) . . ?
C12 C11 C10 119.9(7) . . ?
C12 C11 H11A 120.0 . . ?
C10 C11 H11A 120.0 . . ?
C11 C12 C13 122.3(7) . . ?
C11 C12 H12A 118.9 . . ?
C13 C12 H12A 118.9 . . ?
C14 C13 C12 116.9(7) . . ?
C14 C13 C9 119.5(6) . . ?
C12 C13 C9 123.6(6) . . ?
C15 C14 C13 122.1(7) . . ?
C15 C14 H14I 119.0 . . ?
C13 C14 H14I 119.0 . . ?
C14 C15 C10 119.7(7) . . ?
C14 C15 H15D 120.2 . . ?
C10 C15 H15D 120.2 . . ?
O1 C16 H16A 109.5 . . ?
O1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C9 C17 H17A 109.5 . . ?
C9 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C9 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N5 C18 N4 111.2(7) . . ?
N5 C18 C21 117.2(6) . . ?
N4 C18 C21 131.5(7) . . ?
C20 C19 N5 109.9(7) . . ?
C20 C19 H19A 125.1 . . ?
N5 C19 H19A 125.1 . . ?
N4 C20 C19 106.7(7) . . ?
N4 C20 H20A 126.7 . . ?
C19 C20 H20A 126.7 . . ?
N6 C21 C18 111.8(6) . . ?
N6 C21 H21A 124.1 . . ?
C18 C21 H21A 124.1 . . ?
N6 C22 C26 109.5(5) . . ?
N6 C22 C30 115.4(6) . . ?
C26 C22 C30 110.1(6) . . ?
N6 C22 H22A 107.2 . . ?
C26 C22 H22A 107.2 . . ?
C30 C22 H22A 107.2 . . ?
O2 C23 C28 117.2(9) . . ?
O2 C23 C24 122.1(9) . . ?
C28 C23 C24 120.4(8) . . ?
C23 C24 C25 116.0(8) . . ?
C23 C24 H24I 122.0 . . ?
C25 C24 H24I 122.0 . . ?
C26 C25 C24 123.9(8) . . ?
C26 C25 H25D 118.0 . . ?
C24 C25 H25D 118.0 . . ?
C27 C26 C25 116.9(7) . . ?
C27 C26 C22 123.7(7) . . ?
C25 C26 C22 119.3(7) . . ?
C28 C27 C26 122.5(8) . . ?
C28 C27 H27A 118.8 . . ?
C26 C27 H27A 118.8 . . ?
C27 C28 C23 120.1(8) . . ?
C27 C28 H28A 120.0 . . ?
C23 C28 H28A 120.0 . . ?
O2 C29 H29A 109.5 . . ?
O2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C22 C30 H30A 109.5 . . ?
C22 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C22 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N7 C31 C32 111.4(6) . . ?
N7 C31 H31A 109.4 . . ?
C32 C31 H31A 109.4 . . ?
N7 C31 H31B 109.4 . . ?
C32 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C33 C32 C31 113.5(6) . . ?
C33 C32 H32A 108.9 . . ?
C31 C32 H32A 108.9 . . ?
C33 C32 H32B 108.9 . . ?
C31 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
C34 C33 C32 112.9(6) . . ?
C34 C33 H33A 109.0 . . ?
C32 C33 H33A 109.0 . . ?
C34 C33 H33B 109.0 . . ?
C32 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
N10 C34 C33 111.0(6) . . ?
N10 C34 H34A 109.4 . . ?
C33 C34 H34A 109.4 . . ?
N10 C34 H34B 109.4 . . ?
C33 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
N8 C35 N7 110.3(6) . . ?
N8 C35 C38 118.1(7) . . ?
N7 C35 C38 131.6(7) . . ?
C37 C36 N8 109.2(7) . . ?
C37 C36 H36A 125.4 . . ?
N8 C36 H36A 125.4 . . ?
C36 C37 N7 108.1(6) . . ?
C36 C37 H37C 125.9 . . ?
N7 C37 H37C 125.9 . . ?
N9 C38 C35 114.6(7) . . ?
N9 C38 H38C 122.7 . . ?
C35 C38 H38C 122.7 . . ?
N9 C39 C47 115.4(7) . . ?
N9 C39 C43 109.9(6) . . ?
C47 C39 C43 109.2(6) . . ?
N9 C39 H39C 107.3 . . ?
C47 C39 H39C 107.3 . . ?
C43 C39 H39C 107.3 . . ?
C45 C40 O3 116.4(8) . . ?
C45 C40 C41 120.5(7) . . ?
O3 C40 C41 123.1(8) . . ?
C42 C41 C40 118.4(8) . . ?
C42 C41 H41C 120.8 . . ?
C40 C41 H41C 120.8 . . ?
C41 C42 C43 123.8(8) . . ?
C41 C42 H42C 118.1 . . ?
C43 C42 H42C 118.1 . . ?
C44 C43 C42 116.5(7) . . ?
C44 C43 C39 123.8(7) . . ?
C42 C43 C39 119.5(7) . . ?
C43 C44 C45 120.9(7) . . ?
C43 C44 H44C 119.6 . . ?
C45 C44 H44C 119.6 . . ?
C40 C45 C44 120.0(7) . . ?
C40 C45 H45A 120.0 . . ?
C44 C45 H45A 120.0 . . ?
O3 C46 H46A 109.5 . . ?
O3 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
O3 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C39 C47 H47A 109.5 . . ?
C39 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C39 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N10 C48 N11 110.5(6) . . ?
N10 C48 C51 133.2(7) . . ?
N11 C48 C51 116.3(6) . . ?
N11 C49 C50 109.9(7) . . ?
N11 C49 H49A 125.1 . . ?
C50 C49 H49A 125.1 . . ?
C49 C50 N10 104.8(6) . . ?
C49 C50 H50A 127.6 . . ?
N10 C50 H50A 127.6 . . ?
N12 C51 C48 116.2(6) . . ?
N12 C51 H51A 121.9 . . ?
C48 C51 H51A 121.9 . . ?
N12 C52 C60 116.8(6) . . ?
N12 C52 C56 110.0(6) . . ?
C60 C52 C56 109.7(6) . . ?
N12 C52 H52A 106.6 . . ?
C60 C52 H52A 106.6 . . ?
C56 C52 H52A 106.6 . . ?
C58 C53 O4 119.1(7) . . ?
C58 C53 C54 120.0(7) . . ?
O4 C53 C54 120.9(7) . . ?
C55 C54 C53 118.2(7) . . ?
C55 C54 H54A 120.9 . . ?
C53 C54 H54A 120.9 . . ?
C54 C55 C56 121.6(7) . . ?
C54 C55 H55A 119.2 . . ?
C56 C55 H55A 119.2 . . ?
C57 C56 C55 117.5(7) . . ?
C57 C56 C52 122.0(6) . . ?
C55 C56 C52 120.5(6) . . ?
C58 C57 C56 120.4(7) . . ?
C58 C57 H57A 119.8 . . ?
C56 C57 H57A 119.8 . . ?
C53 C58 C57 122.0(7) . . ?
C53 C58 H58A 119.0 . . ?
C57 C58 H58A 119.0 . . ?
O4 C59 H59A 109.5 . . ?
O4 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
O4 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C52 C60 H60A 109.5 . . ?
C52 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C52 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 N13 110.7(6) . . ?
C62 C61 H61A 109.5 . . ?
N13 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
N13 C61 H61B 109.5 . . ?
H61A C61 H61B 108.1 . . ?
C61 C62 C63 112.6(6) . . ?
C61 C62 H62A 109.1 . . ?
C63 C62 H62A 109.1 . . ?
C61 C62 H62B 109.1 . . ?
C63 C62 H62B 109.1 . . ?
H62A C62 H62B 107.8 . . ?
C62 C63 C64 112.7(6) . . ?
C62 C63 H63A 109.1 . . ?
C64 C63 H63A 109.1 . . ?
C62 C63 H63B 109.1 . . ?
C64 C63 H63B 109.1 . . ?
H63A C63 H63B 107.8 . . ?
N16 C64 C63 112.2(6) . . ?
N16 C64 H64A 109.2 . . ?
C63 C64 H64A 109.2 . . ?
N16 C64 H64B 109.2 . . ?
C63 C64 H64B 109.2 . . ?
H64A C64 H64B 107.9 . . ?
N14 C65 N13 111.4(6) . . ?
N14 C65 C68 118.7(6) . . ?
N13 C65 C68 129.9(7) . . ?
C67 C66 N14 109.5(7) . . ?
C67 C66 H66A 125.3 . . ?
N14 C66 H66A 125.3 . . ?
C66 C67 N13 108.4(6) . . ?
C66 C67 H67A 125.8 . . ?
N13 C67 H67A 125.8 . . ?
N15 C68 C65 112.2(6) . . ?
N15 C68 H68A 123.9 . . ?
C65 C68 H68A 123.9 . . ?
N15 C69 C77 116.4(6) . . ?
N15 C69 C73 110.1(6) . . ?
C77 C69 C73 109.0(6) . . ?
N15 C69 H69A 107.0 . . ?
C77 C69 H69A 107.0 . . ?
C73 C69 H69A 107.0 . . ?
C75 C70 O5 117.6(7) . . ?
C75 C70 C71 120.8(8) . . ?
O5 C70 C71 121.6(8) . . ?
C72 C71 C70 118.7(8) . . ?
C72 C71 H71A 120.6 . . ?
C70 C71 H71A 120.6 . . ?
C71 C72 C73 121.0(7) . . ?
C71 C72 H72A 119.5 . . ?
C73 C72 H72A 119.5 . . ?
C72 C73 C74 117.9(7) . . ?
C72 C73 C69 122.7(6) . . ?
C74 C73 C69 119.3(7) . . ?
C75 C74 C73 120.9(8) . . ?
C75 C74 H74A 119.5 . . ?
C73 C74 H74A 119.5 . . ?
C70 C75 C74 120.6(8) . . ?
C70 C75 H75A 119.7 . . ?
C74 C75 H75A 119.7 . . ?
O5 C76 H76A 109.5 . . ?
O5 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
O5 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C69 C77 H77A 109.5 . . ?
C69 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C69 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
N16 C78 N17 111.1(6) . . ?
N16 C78 C81 133.9(7) . . ?
N17 C78 C81 114.7(7) . . ?
C80 C79 N17 110.1(7) . . ?
C80 C79 H79A 124.9 . . ?
N17 C79 H79A 124.9 . . ?
C79 C80 N16 107.2(8) . . ?
C79 C80 H80A 126.4 . . ?
N16 C80 H80A 126.4 . . ?
N18 C81 C78 115.7(7) . . ?
N18 C81 H81A 122.1 . . ?
C78 C81 H81A 122.1 . . ?
N19 C91 C92 112.9(6) . . ?
N19 C91 H91A 109.0 . . ?
C92 C91 H91A 109.0 . . ?
N19 C91 H91B 109.0 . . ?
C92 C91 H91B 109.0 . . ?
H91A C91 H91B 107.8 . . ?
C91 C92 C93 112.1(6) . . ?
C91 C92 H92A 109.2 . . ?
C93 C92 H92A 109.2 . . ?
C91 C92 H92B 109.2 . . ?
C93 C92 H92B 109.2 . . ?
H92A C92 H92B 107.9 . . ?
C94 C93 C92 112.9(6) . . ?
C94 C93 H93A 109.0 . . ?
C92 C93 H93A 109.0 . . ?
C94 C93 H93B 109.0 . . ?
C92 C93 H93B 109.0 . . ?
H93A C93 H93B 107.8 . . ?
N22 C94 C93 113.6(6) . . ?
N22 C94 H94A 108.8 . . ?
C93 C94 H94A 108.8 . . ?
N22 C94 H94B 108.8 . . ?
C93 C94 H94B 108.8 . . ?
H94A C94 H94B 107.7 . . ?
N20 C95 N19 111.2(6) . . ?
N20 C95 C98 117.4(6) . . ?
N19 C95 C98 131.4(7) . . ?
C97 C96 N20 108.3(7) . . ?
C97 C96 H96A 125.8 . . ?
N20 C96 H96A 125.8 . . ?
C96 C97 N19 108.2(7) . . ?
C96 C97 H97A 125.9 . . ?
N19 C97 H97A 125.9 . . ?
N21 C98 C95 113.8(7) . . ?
N21 C98 H98A 123.1 . . ?
C95 C98 H98A 123.1 . . ?
N21 C99 C107 115.1(6) . . ?
N21 C99 C103 110.8(6) . . ?
C107 C99 C103 110.9(6) . . ?
N21 C99 H99A 106.5 . . ?
C107 C99 H99A 106.5 . . ?
C103 C99 H99A 106.5 . . ?
C105 C100 O7 115.4(8) . . ?
C105 C100 C101 121.2(8) . . ?
O7 C100 C101 123.4(8) . . ?
C100 C101 C102 118.1(8) . . ?
C100 C101 H10A 120.9 . . ?
C102 C101 H10A 120.9 . . ?
C101 C102 C103 121.2(8) . . ?
C101 C102 H10B 119.4 . . ?
C103 C102 H10B 119.4 . . ?
C104 C103 C102 117.7(7) . . ?
C104 C103 C99 123.4(7) . . ?
C102 C103 C99 118.9(7) . . ?
C103 C104 C105 121.0(7) . . ?
C103 C104 H10C 119.5 . . ?
C105 C104 H10C 119.5 . . ?
C100 C105 C104 120.5(8) . . ?
C100 C105 H10D 119.8 . . ?
C104 C105 H10D 119.8 . . ?
O7 C106 H10E 109.5 . . ?
O7 C106 H10F 109.5 . . ?
H10E C106 H10F 109.5 . . ?
O7 C106 H10G 109.5 . . ?
H10E C106 H10G 109.5 . . ?
H10F C106 H10G 109.5 . . ?
C99 C107 H10H 109.5 . . ?
C99 C107 H10I 109.5 . . ?
H10H C107 H10I 109.5 . . ?
C99 C107 H10J 109.5 . . ?
H10H C107 H10J 109.5 . . ?
H10I C107 H10J 109.5 . . ?
N23 C108 N22 112.0(6) . . ?
N23 C108 C111 117.0(6) . . ?
N22 C108 C111 131.0(7) . . ?
C110 C109 N23 107.3(6) . . ?
C110 C109 H10K 126.3 . . ?
N23 C109 H10K 126.3 . . ?
C109 C110 N22 109.5(6) . . ?
C109 C110 H11B 125.2 . . ?
N22 C110 H11B 125.2 . . ?
N24 C111 C108 112.5(6) . . ?
N24 C111 H11C 123.7 . . ?
C108 C111 H11C 123.7 . . ?
N24 C112 C116 110.7(6) . . ?
N24 C112 C120 115.9(6) . . ?
C116 C112 C120 108.5(6) . . ?
N24 C112 H11D 107.1 . . ?
C116 C112 H11D 107.1 . . ?
C120 C112 H11D 107.1 . . ?
O8 C113 C118 114.4(9) . . ?
O8 C113 C114 125.8(10) . . ?
C118 C113 C114 119.8(8) . . ?
C113 C114 C115 118.5(8) . . ?
C113 C114 H11E 120.8 . . ?
C115 C114 H11E 120.8 . . ?
C116 C115 C114 122.0(7) . . ?
C116 C115 H11F 119.0 . . ?
C114 C115 H11F 119.0 . . ?
C115 C116 C117 118.8(8) . . ?
C115 C116 C112 121.9(6) . . ?
C117 C116 C112 119.0(7) . . ?
C116 C117 C118 120.1(8) . . ?
C116 C117 H11G 119.9 . . ?
C118 C117 H11G 119.9 . . ?
C113 C118 C117 120.6(8) . . ?
C113 C118 H11H 119.7 . . ?
C117 C118 H11H 119.7 . . ?
O8 C119 H11I 109.5 . . ?
O8 C119 H11J 109.5 . . ?
H11I C119 H11J 109.5 . . ?
O8 C119 H11K 109.5 . . ?
H11I C119 H11K 109.5 . . ?
H11J C119 H11K 109.5 . . ?
C112 C120 H12B 109.5 . . ?
C112 C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C112 C120 H12D 109.5 . . ?
H12B C120 H12D 109.5 . . ?
H12C C120 H12D 109.5 . . ?
N25 C121 C122 113.1(7) . . ?
N25 C121 H12E 109.0 . . ?
C122 C121 H12E 109.0 . . ?
N25 C121 H12F 109.0 . . ?
C122 C121 H12F 109.0 . . ?
H12E C121 H12F 107.8 . . ?
C121 C122 C123 112.7(6) . . ?
C121 C122 H12G 109.0 . . ?
C123 C122 H12G 109.0 . . ?
C121 C122 H12H 109.1 . . ?
C123 C122 H12H 109.1 . . ?
H12G C122 H12H 107.8 . . ?
C124 C123 C122 112.0(6) . . ?
C124 C123 H12I 109.2 . . ?
C122 C123 H12I 109.2 . . ?
C124 C123 H12J 109.2 . . ?
C122 C123 H12J 109.2 . . ?
H12I C123 H12J 107.9 . . ?
N28 C124 C123 112.3(6) . . ?
N28 C124 H12K 109.1 . . ?
C123 C124 H12K 109.1 . . ?
N28 C124 H12L 109.1 . . ?
C123 C124 H12L 109.1 . . ?
H12K C124 H12L 107.9 . . ?
N26 C125 N25 111.4(6) . . ?
N26 C125 C128 116.8(6) . . ?
N25 C125 C128 131.8(7) . . ?
C127 C126 N26 109.5(7) . . ?
C127 C126 H12M 125.2 . . ?
N26 C126 H12M 125.2 . . ?
C126 C127 N25 107.8(7) . . ?
C126 C127 H12N 126.1 . . ?
N25 C127 H12N 126.1 . . ?
N27 C128 C125 114.1(7) . . ?
N27 C128 H12O 122.9 . . ?
C125 C128 H12O 122.9 . . ?
N27 C129 C137 117.8(7) . . ?
N27 C129 C133 109.8(6) . . ?
C137 C129 C133 108.3(6) . . ?
N27 C129 H12P 106.8 . . ?
C137 C129 H12P 106.8 . . ?
C133 C129 H12P 106.8 . . ?
C131 C130 O9 117.3(9) . . ?
C131 C130 C135 121.1(8) . . ?
O9 C130 C135 121.5(9) . . ?
C130 C131 C132 121.9(8) . . ?
C130 C131 H13A 119.1 . . ?
C132 C131 H13A 119.1 . . ?
C131 C132 C133 120.0(8) . . ?
C131 C132 H13B 120.0 . . ?
C133 C132 H13B 120.0 . . ?
C134 C133 C132 118.2(7) . . ?
C134 C133 C129 119.4(7) . . ?
C132 C133 C129 122.2(7) . . ?
C133 C134 C135 123.0(8) . . ?
C133 C134 H13C 118.5 . . ?
C135 C134 H13C 118.5 . . ?
C130 C135 C134 115.8(9) . . ?
C130 C135 H135 122.1 . . ?
C134 C135 H135 122.1 . . ?
O9 C136 H13F 109.5 . . ?
O9 C136 H13G 109.5 . . ?
H13F C136 H13G 109.5 . . ?
O9 C136 H13H 109.5 . . ?
H13F C136 H13H 109.5 . . ?
H13G C136 H13H 109.5 . . ?
C129 C137 H13I 109.5 . . ?
C129 C137 H13J 109.5 . . ?
H13I C137 H13J 109.5 . . ?
C129 C137 H13K 109.5 . . ?
H13I C137 H13K 109.5 . . ?
H13J C137 H13K 109.5 . . ?
N29 C138 N28 112.7(6) . . ?
N29 C138 C141 115.9(6) . . ?
N28 C138 C141 131.4(7) . . ?
C140 C139 N29 108.4(7) . . ?
C140 C139 H13L 125.8 . . ?
N29 C139 H13L 125.8 . . ?
C139 C140 N28 108.0(6) . . ?
C139 C140 H14J 126.0 . . ?
N28 C140 H14J 126.0 . . ?
N30 C141 C138 113.2(7) . . ?
N30 C141 H14K 123.4 . . ?
C138 C141 H14K 123.4 . . ?
N31 C151 C152 111.7(7) . . ?
N31 C151 H15E 109.3 . . ?
C152 C151 H15E 109.3 . . ?
N31 C151 H15F 109.3 . . ?
C152 C151 H15F 109.3 . . ?
H15E C151 H15F 107.9 . . ?
C151 C152 C153 110.9(7) . . ?
C151 C152 H15G 109.5 . . ?
C153 C152 H15G 109.5 . . ?
C151 C152 H15H 109.5 . . ?
C153 C152 H15H 109.5 . . ?
H15G C152 H15H 108.0 . . ?
C152 C153 C154 111.6(7) . . ?
C152 C153 H15I 109.3 . . ?
C154 C153 H15I 109.3 . . ?
C152 C153 H15J 109.3 . . ?
C154 C153 H15J 109.3 . . ?
H15I C153 H15J 108.0 . . ?
N34 C154 C153 111.0(6) . . ?
N34 C154 H15K 109.4 . . ?
C153 C154 H15K 109.4 . . ?
N34 C154 H15L 109.4 . . ?
C153 C154 H15L 109.4 . . ?
H15K C154 H15L 108.0 . . ?
N32 C155 N31 110.0(7) . . ?
N32 C155 C158 115.5(7) . . ?
N31 C155 C158 134.4(8) . . ?
N32 C156 C157 109.3(8) . . ?
N32 C156 H15M 125.3 . . ?
C157 C156 H15M 125.3 . . ?
N31 C157 C156 107.2(7) . . ?
N31 C157 H15N 126.4 . . ?
C156 C157 H15N 126.4 . . ?
N33 C158 C155 116.1(7) . . ?
N33 C158 H15O 122.0 . . ?
C155 C158 H15O 122.0 . . ?
N33 C159 C163 111.9(5) . . ?
N33 C159 C167 115.0(7) . . ?
C163 C159 C167 108.8(6) . . ?
N33 C159 H15P 106.9 . . ?
C163 C159 H15P 106.9 . . ?
C167 C159 H15P 106.9 . . ?
O11 C160 C165 117.5(9) . . ?
O11 C160 C161 124.7(9) . . ?
C165 C160 C161 117.6(8) . . ?
C160 C161 C162 120.8(8) . . ?
C160 C161 H16D 119.6 . . ?
C162 C161 H16D 119.6 . . ?
C163 C162 C161 117.9(7) . . ?
C163 C162 H16E 121.1 . . ?
C161 C162 H16E 121.1 . . ?
C162 C163 C164 121.1(7) . . ?
C162 C163 C159 121.4(7) . . ?
C164 C163 C159 117.5(7) . . ?
C165 C164 C163 119.3(8) . . ?
C165 C164 H16F 120.4 . . ?
C163 C164 H16F 120.4 . . ?
C164 C165 C160 123.3(9) . . ?
C164 C165 H16G 118.4 . . ?
C160 C165 H16G 118.4 . . ?
O11 C166 H16H 109.5 . . ?
O11 C166 H16I 109.5 . . ?
H16H C166 H16I 109.5 . . ?
O11 C166 H16J 109.5 . . ?
H16H C166 H16J 109.5 . . ?
H16I C166 H16J 109.5 . . ?
C159 C167 H16K 109.5 . . ?
C159 C167 H16L 109.5 . . ?
H16K C167 H16L 109.5 . . ?
C159 C167 H16M 109.5 . . ?
H16K C167 H16M 109.5 . . ?
H16L C167 H16M 109.5 . . ?
N35 C168 N34 110.4(7) . . ?
N35 C168 C171 117.4(7) . . ?
N34 C168 C171 132.2(8) . . ?
N35 C169 C170 111.2(7) . . ?
N35 C169 H16N 124.4 . . ?
C170 C169 H16N 124.4 . . ?
C169 C170 N34 104.5(6) . . ?
C169 C170 H17D 127.8 . . ?
N34 C170 H17D 127.8 . . ?
N36 C171 C168 114.7(7) . . ?
N36 C171 H17E 122.6 . . ?
C168 C171 H17E 122.6 . . ?
C180 C172 N36 117.9(9) . . ?
C180 C172 C176 113.8(7) . . ?
N36 C172 C176 108.8(6) . . ?
C180 C172 H17F 105.0 . . ?
N36 C172 H17F 105.0 . . ?
C176 C172 H17F 105.0 . . ?
C178 C173 C174 120.1(9) . . ?
C178 C173 O12 115.0(9) . . ?
C174 C173 O12 124.9(9) . . ?
C175 C174 C173 120.1(9) . . ?
C175 C174 H17G 120.0 . . ?
C173 C174 H17G 120.0 . . ?
C174 C175 C176 123.0(8) . . ?
C174 C175 H17H 118.5 . . ?
C176 C175 H17H 118.5 . . ?
C175 C176 C177 116.5(8) . . ?
C175 C176 C172 124.7(8) . . ?
C177 C176 C172 118.2(8) . . ?
C178 C177 C176 118.2(9) . . ?
C178 C177 H17I 120.9 . . ?
C176 C177 H17I 120.9 . . ?
C173 C178 C177 121.9(9) . . ?
C173 C178 H17J 119.0 . . ?
C177 C178 H17J 119.0 . . ?
O12 C179 H17K 109.5 . . ?
O12 C179 H17L 109.5 . . ?
H17K C179 H17L 109.5 . . ?
O12 C179 H17M 109.5 . . ?
H17K C179 H17M 109.5 . . ?
H17L C179 H17M 109.5 . . ?
C172 C180 H18A 109.5 . . ?
C172 C180 H18B 109.5 . . ?
H18A C180 H18B 109.5 . . ?
C172 C180 H18C 109.5 . . ?
H18A C180 H18C 109.5 . . ?
H18B C180 H18C 109.5 . . ?
O15 Cl1 O16 110.3(10) . . ?
O15 Cl1 O14 102.7(11) . . ?
O16 Cl1 O14 108.1(9) . . ?
O15 Cl1 O13 123.8(10) . . ?
O16 Cl1 O13 104.5(8) . . ?
O14 Cl1 O13 106.7(9) . . ?
O20 Cl2 O18 109.1(7) . . ?
O20 Cl2 O17 115.4(6) . . ?
O18 Cl2 O17 110.7(6) . . ?
O20 Cl2 O19 110.3(7) . . ?
O18 Cl2 O19 102.1(6) . . ?
O17 Cl2 O19 108.4(5) . . ?
O23 Cl3 O22 113.7(8) . . ?
O23 Cl3 O21 110.5(8) . . ?
O22 Cl3 O21 104.9(7) . . ?
O23 Cl3 O24 107.8(9) . . ?
O22 Cl3 O24 108.7(7) . . ?
O21 Cl3 O24 111.3(7) . . ?
O27 Cl4 O26 109.4(5) . . ?
O27 Cl4 O25 109.9(5) . . ?
O26 Cl4 O25 111.2(5) . . ?
O27 Cl4 O28 113.0(5) . . ?
O26 Cl4 O28 104.3(5) . . ?
O25 Cl4 O28 109.0(5) . . ?
O32 Cl5 O30 116.0(7) . . ?
O32 Cl5 O31 104.2(8) . . ?
O30 Cl5 O31 103.4(6) . . ?
O32 Cl5 O29 111.8(7) . . ?
O30 Cl5 O29 111.9(5) . . ?
O31 Cl5 O29 108.7(6) . . ?
O36 Cl6 O33 116.8(8) . . ?
O36 Cl6 O35 104.9(9) . . ?
O33 Cl6 O35 106.3(8) . . ?
O36 Cl6 O34 119.9(8) . . ?
O33 Cl6 O34 107.2(6) . . ?
O35 Cl6 O34 99.3(8) . . ?
N8 Fe1 N2 90.8(2) . . ?
N8 Fe1 N14 92.7(2) . . ?
N2 Fe1 N14 91.3(2) . . ?
N8 Fe1 N3 93.0(2) . . ?
N2 Fe1 N3 80.8(2) . . ?
N14 Fe1 N3 170.3(2) . . ?
N8 Fe1 N15 171.9(2) . . ?
N2 Fe1 N15 93.4(2) . . ?
N14 Fe1 N15 80.2(2) . . ?
N3 Fe1 N15 94.6(2) . . ?
N8 Fe1 N9 81.4(2) . . ?
N2 Fe1 N9 171.9(2) . . ?
N14 Fe1 N9 91.3(2) . . ?
N3 Fe1 N9 97.3(2) . . ?
N15 Fe1 N9 94.7(2) . . ?
N5 Fe2 N20 91.6(2) . . ?
N5 Fe2 N26 91.6(2) . . ?
N20 Fe2 N26 90.0(2) . . ?
N5 Fe2 N6 81.2(2) . . ?
N20 Fe2 N6 172.6(2) . . ?
N26 Fe2 N6 91.8(2) . . ?
N5 Fe2 N21 93.5(3) . . ?
N20 Fe2 N21 81.3(2) . . ?
N26 Fe2 N21 170.0(2) . . ?
N6 Fe2 N21 97.5(2) . . ?
N5 Fe2 N27 172.1(3) . . ?
N20 Fe2 N27 90.2(2) . . ?
N26 Fe2 N27 80.7(3) . . ?
N6 Fe2 N27 97.1(2) . . ?
N21 Fe2 N27 94.4(3) . . ?
N23 Fe3 N32 90.7(3) . . ?
N23 Fe3 N11 90.7(2) . . ?
N32 Fe3 N11 88.0(3) . . ?
N23 Fe3 N24 80.4(2) . . ?
N32 Fe3 N24 92.8(2) . . ?
N11 Fe3 N24 171.1(2) . . ?
N23 Fe3 N12 92.7(2) . . ?
N32 Fe3 N12 168.6(2) . . ?
N11 Fe3 N12 81.1(2) . . ?
N24 Fe3 N12 98.6(2) . . ?
N23 Fe3 N33 171.1(2) . . ?
N32 Fe3 N33 80.8(3) . . ?
N11 Fe3 N33 91.4(2) . . ?
N24 Fe3 N33 97.4(2) . . ?
N12 Fe3 N33 96.2(2) . . ?
N17 Fe4 N29 88.4(2) . . ?
N17 Fe4 N35 88.7(3) . . ?
N29 Fe4 N35 89.6(2) . . ?
N17 Fe4 N36 169.7(3) . . ?
N29 Fe4 N36 94.2(2) . . ?
N35 Fe4 N36 81.4(3) . . ?
N17 Fe4 N30 93.9(3) . . ?
N29 Fe4 N30 80.3(2) . . ?
N35 Fe4 N30 169.4(3) . . ?
N36 Fe4 N30 96.3(3) . . ?
N17 Fe4 N18 80.7(3) . . ?
N29 Fe4 N18 168.4(3) . . ?
N35 Fe4 N18 94.3(2) . . ?
N36 Fe4 N18 97.2(3) . . ?
N30 Fe4 N18 96.2(3) . . ?
C5 N1 C7 105.6(6) . . ?
C5 N1 C1 126.5(6) . . ?
C7 N1 C1 127.8(6) . . ?
C5 N2 C6 105.5(6) . . ?
C5 N2 Fe1 113.1(5) . . ?
C6 N2 Fe1 141.1(5) . . ?
C8 N3 C9 117.7(6) . . ?
C8 N3 Fe1 115.6(5) . . ?
C9 N3 Fe1 126.7(4) . . ?
C20 N4 C18 107.2(6) . . ?
C20 N4 C4 124.9(6) . . ?
C18 N4 C4 127.9(6) . . ?
C18 N5 C19 104.9(6) . . ?
C18 N5 Fe2 113.9(5) . . ?
C19 N5 Fe2 141.1(5) . . ?
C21 N6 C22 117.5(6) . . ?
C21 N6 Fe2 115.9(5) . . ?
C22 N6 Fe2 126.6(5) . . ?
C37 N7 C35 106.2(6) . . ?
C37 N7 C31 127.1(6) . . ?
C35 N7 C31 126.6(6) . . ?
C35 N8 C36 106.2(6) . . ?
C35 N8 Fe1 113.0(5) . . ?
C36 N8 Fe1 140.8(5) . . ?
C38 N9 C39 119.5(6) . . ?
C38 N9 Fe1 112.9(4) . . ?
C39 N9 Fe1 127.6(5) . . ?
C48 N10 C50 108.1(6) . . ?
C48 N10 C34 128.3(6) . . ?
C50 N10 C34 123.2(6) . . ?
C48 N11 C49 106.7(6) . . ?
C48 N11 Fe3 113.3(5) . . ?
C49 N11 Fe3 140.0(5) . . ?
C51 N12 C52 119.2(6) . . ?
C51 N12 Fe3 113.1(5) . . ?
C52 N12 Fe3 127.6(4) . . ?
C65 N13 C67 104.1(6) . . ?
C65 N13 C61 127.5(6) . . ?
C67 N13 C61 128.3(6) . . ?
C65 N14 C66 106.6(6) . . ?
C65 N14 Fe1 113.1(5) . . ?
C66 N14 Fe1 140.3(5) . . ?
C68 N15 C69 118.8(6) . . ?
C68 N15 Fe1 115.8(4) . . ?
C69 N15 Fe1 125.2(4) . . ?
C78 N16 C80 106.8(7) . . ?
C78 N16 C64 127.6(7) . . ?
C80 N16 C64 125.5(7) . . ?
C78 N17 C79 104.7(6) . . ?
C78 N17 Fe4 114.6(5) . . ?
C79 N17 Fe4 140.2(5) . . ?
C81 N18 C82 119.9(8) . . ?
C81 N18 C82' 114.3(9) . . ?
C82 N18 C82' 13.0(10) . . ?
C81 N18 Fe4 114.1(5) . . ?
C82 N18 Fe4 125.8(7) . . ?
C82' N18 Fe4 130.8(8) . . ?
C95 N19 C97 106.0(6) . . ?
C95 N19 C91 127.3(6) . . ?
C97 N19 C91 125.9(6) . . ?
C95 N20 C96 106.2(6) . . ?
C95 N20 Fe2 113.1(5) . . ?
C96 N20 Fe2 140.6(5) . . ?
C98 N21 C99 118.7(6) . . ?
C98 N21 Fe2 114.3(5) . . ?
C99 N21 Fe2 127.0(5) . . ?
C110 N22 C108 104.7(6) . . ?
C110 N22 C94 127.3(6) . . ?
C108 N22 C94 127.5(6) . . ?
C108 N23 C109 106.2(6) . . ?
C108 N23 Fe3 114.4(5) . . ?
C109 N23 Fe3 139.1(5) . . ?
C111 N24 C112 117.6(5) . . ?
C111 N24 Fe3 115.6(5) . . ?
C112 N24 Fe3 126.6(4) . . ?
C125 N25 C127 105.3(6) . . ?
C125 N25 C121 127.5(6) . . ?
C127 N25 C121 126.9(6) . . ?
C125 N26 C126 106.0(6) . . ?
C125 N26 Fe2 113.6(5) . . ?
C126 N26 Fe2 140.1(5) . . ?
C128 N27 C129 119.0(7) . . ?
C128 N27 Fe2 114.7(5) . . ?
C129 N27 Fe2 126.2(5) . . ?
C138 N28 C140 106.0(6) . . ?
C138 N28 C124 127.5(6) . . ?
C140 N28 C124 125.9(6) . . ?
C138 N29 C139 104.9(6) . . ?
C138 N29 Fe4 114.7(5) . . ?
C139 N29 Fe4 139.6(5) . . ?
C141 N30 C142 113.7(9) . . ?
C141 N30 C242 119.1(9) . . ?
C142 N30 C242 11.7(7) . . ?
C141 N30 Fe4 115.5(5) . . ?
C142 N30 Fe4 130.6(9) . . ?
C242 N30 Fe4 125.0(7) . . ?
C157 N31 C155 107.8(7) . . ?
C157 N31 C151 127.7(8) . . ?
C155 N31 C151 124.4(8) . . ?
C155 N32 C156 105.6(7) . . ?
C155 N32 Fe3 113.7(5) . . ?
C156 N32 Fe3 140.6(6) . . ?
C158 N33 C159 118.9(6) . . ?
C158 N33 Fe3 113.9(5) . . ?
C159 N33 Fe3 127.1(5) . . ?
C168 N34 C170 107.8(6) . . ?
C168 N34 C154 127.2(7) . . ?
C170 N34 C154 124.7(7) . . ?
C168 N35 C169 106.2(6) . . ?
C168 N35 Fe4 112.3(5) . . ?
C169 N35 Fe4 141.2(5) . . ?
C171 N36 C172 117.1(7) . . ?
C171 N36 Fe4 113.9(5) . . ?
C172 N36 Fe4 128.9(6) . . ?
C10 O1 C16 116.9(6) . . ?
C23 O2 C29 117.1(10) . . ?
C40 O3 C46 115.6(8) . . ?
C53 O4 C59 120.0(7) . . ?
C70 O5 C76 118.9(7) . . ?
C100 O7 C106 116.7(8) . . ?
C113 O8 C119 117.8(9) . . ?
C136 O9 C130 118.2(9) . . ?
C160 O11 C166 116.1(9) . . ?
C179 O12 C173 117.3(8) . . ?
N37 C181 C182 174.5(13) . . ?
N38 C183 C184 177.6(14) . . ?
C181 C182 H18E 109.5 . . ?
C181 C182 H18F 109.5 . . ?
H18E C182 H18F 109.5 . . ?
C181 C182 H18G 109.5 . . ?
H18E C182 H18G 109.5 . . ?
H18F C182 H18G 109.5 . . ?
C183 C184 H18N 114.0 . . ?
C183 C184 H18D 103.7 . . ?
H18N C184 H18D 113.9 . . ?
C183 C184 H18K 104.7 . . ?
H18N C184 H18K 113.9 . . ?
H18D C184 H18K 105.6 . . ?
N40 C187 C188 175.7(17) . . ?
N39 C185 C186 162.7(18) . . ?
C185 C186 H18H 109.5 . . ?
C185 C186 H18I 109.5 . . ?
H18H C186 H18I 109.5 . . ?
C185 C186 H18J 109.5 . . ?
H18H C186 H18J 109.5 . . ?
H18I C186 H18J 109.5 . . ?
C187 C188 H18O 115.7 . . ?
C187 C188 H18L 102.6 . . ?
H18O C188 H18L 115.1 . . ?
C187 C188 H18M 101.7 . . ?
H18O C188 H18M 115.1 . . ?
H18L C188 H18M 104.9 . . ?
C189 C190 H19C 109.5 . . ?
C189 C190 H19D 109.5 . . ?
H19C C190 H19D 109.5 . . ?
C189 C190 H19E 109.5 . . ?
H19C C190 H19E 109.5 . . ?
H19D C190 H19E 109.5 . . ?
N41 C189 C190 170(2) . . ?
N42 C191 C192 172.8(16) . . ?
C191 C192 H19F 109.5 . . ?
C191 C192 H19G 109.5 . . ?
H19F C192 H19G 109.5 . . ?
C191 C192 H19H 109.5 . . ?
H19F C192 H19H 109.5 . . ?
H19G C192 H19H 109.5 . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.224 0.392 0.774 1318 359 ' '
_platon_squeeze_details          
;
;

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.673
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.090
_database_code_depnum_ccdc_archive 'CCDC 1025016'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_3S

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C168 H180 Cl12 Fe4 N36, 8(Cl O4), 3(C2 H3 N)'
_chemical_formula_sum            'C174 H189 Cl20 Fe4 N39 O32'
_chemical_formula_weight         4271.04
_chemical_absolute_configuration ad

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'

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   'R3   '
_symmetry_space_group_name_Hall  'R3   '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'

_cell_length_a                   31.4702(14)
_cell_length_b                   31.4702(14)
_cell_length_c                   22.296(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     19123(2)
_cell_formula_units_Z            3
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    4062
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      22.11

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.29
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6618
_exptl_absorpt_coefficient_mu    0.493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8541
_exptl_absorpt_correction_T_max  0.8702
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21930
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_sigmaI/netI    0.0830
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.18
_diffrn_reflns_theta_max         26.47
_reflns_number_total             9566
_reflns_number_gt                6063
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1159P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.10(4)
_refine_ls_number_reflns         9566
_refine_ls_number_parameters     807
_refine_ls_number_restraints     191
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0639
_refine_ls_wR_factor_ref         0.1805
_refine_ls_wR_factor_gt          0.1665
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_restrained_S_all      0.938
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C9 C 0.2535(2) 0.2791(2) 0.8432(3) 0.0370(16) Uani 0.409(14) 1 d PDU A 1
H9A H 0.2680 0.2832 0.8842 0.044 Uiso 0.409(14) 1 calc PR A 1
C10 C 0.1546(6) 0.3347(6) 0.8548(8) 0.038(4) Uiso 0.409(14) 1 d PDU A 1
C11 C 0.1909(8) 0.3501(9) 0.8950(11) 0.077(8) Uiso 0.409(14) 1 d PDU A 1
H11A H 0.1948 0.3729 0.9254 0.093 Uiso 0.409(14) 1 calc PR A 1
C12 C 0.2234(8) 0.3315(9) 0.8911(10) 0.048(6) Uiso 0.409(14) 1 d PDU A 1
H12A H 0.2500 0.3424 0.9183 0.057 Uiso 0.409(14) 1 calc PR A 1
C13 C 0.2164(6) 0.2975(8) 0.8480(8) 0.044(6) Uiso 0.409(14) 1 d PDU A 1
C14 C 0.1825(5) 0.2866(7) 0.8041(8) 0.030(5) Uiso 0.409(14) 1 d PDU A 1
H14A H 0.1796 0.2653 0.7721 0.036 Uiso 0.409(14) 1 calc PR A 1
C15 C 0.1510(7) 0.3075(8) 0.8067(9) 0.052(5) Uiso 0.409(14) 1 d PDU A 1
H15A H 0.1284 0.3022 0.7753 0.063 Uiso 0.409(14) 1 calc PR A 1
Cl1 Cl 0.1130(3) 0.3572(3) 0.8607(5) 0.092(3) Uiso 0.409(14) 1 d PDU A 1
C16 C 0.2954(9) 0.3182(10) 0.8030(14) 0.065(11) Uiso 0.409(14) 1 d PDU A 1
H16A H 0.3208 0.3092 0.7974 0.097 Uiso 0.409(14) 1 calc PR A 1
H16B H 0.3098 0.3504 0.8224 0.097 Uiso 0.409(14) 1 calc PR A 1
H16C H 0.2820 0.3197 0.7639 0.097 Uiso 0.409(14) 1 calc PR A 1
C9' C 0.2535(2) 0.2791(2) 0.8432(3) 0.0370(16) Uani 0.591(14) 1 d PDU A 2
H9'A H 0.2633 0.2838 0.8864 0.044 Uiso 0.591(14) 1 calc PR A 2
C10' C 0.1491(5) 0.3257(5) 0.8274(6) 0.049(4) Uiso 0.591(14) 1 d PDU A 2
C11' C 0.1771(5) 0.3390(6) 0.8771(6) 0.050(4) Uiso 0.591(14) 1 d PDU A 2
H11B H 0.1725 0.3563 0.9091 0.060 Uiso 0.591(14) 1 calc PR A 2
C12' C 0.2134(7) 0.3258(7) 0.8786(8) 0.061(5) Uiso 0.591(14) 1 d PDU A 2
H12B H 0.2365 0.3374 0.9104 0.073 Uiso 0.591(14) 1 calc PR A 2
C13' C 0.2164(4) 0.2960(5) 0.8345(6) 0.037(4) Uiso 0.591(14) 1 d PDU A 2
C14' C 0.1856(5) 0.2819(5) 0.7861(7) 0.045(4) Uiso 0.591(14) 1 d PDU A 2
H14B H 0.1882 0.2627 0.7550 0.054 Uiso 0.591(14) 1 calc PR A 2
C15' C 0.1492(5) 0.2967(6) 0.7835(7) 0.065(4) Uiso 0.591(14) 1 d PDU A 2
H15B H 0.1259 0.2862 0.7518 0.078 Uiso 0.591(14) 1 calc PR A 2
Cl1' Cl 0.1071(2) 0.3475(2) 0.8249(4) 0.097(2) Uiso 0.591(14) 1 d PDU A 2
C16' C 0.2994(5) 0.3112(6) 0.8057(7) 0.031(4) Uiso 0.591(14) 1 d PDU A 2
H16D H 0.3234 0.3003 0.8115 0.047 Uiso 0.591(14) 1 calc PR A 2
H16E H 0.3138 0.3455 0.8184 0.047 Uiso 0.591(14) 1 calc PR A 2
H16F H 0.2904 0.3084 0.7632 0.047 Uiso 0.591(14) 1 calc PR A 2
C1 C 0.2219(3) 0.1486(3) 0.6579(3) 0.0393(17) Uani 1 1 d . . .
H1A H 0.2317 0.1259 0.6405 0.047 Uiso 1 1 calc R . .
H1B H 0.2512 0.1818 0.6591 0.047 Uiso 1 1 calc R . .
C2 C 0.1836(2) 0.1495(3) 0.6192(3) 0.0385(17) Uani 1 1 d . . .
H2A H 0.1545 0.1161 0.6186 0.046 Uiso 1 1 calc R . .
H2B H 0.1964 0.1573 0.5777 0.046 Uiso 1 1 calc R . .
C3 C 0.1666(2) 0.1861(2) 0.6379(3) 0.0365(16) Uani 1 1 d . . .
H3A H 0.1549 0.1794 0.6799 0.044 Uiso 1 1 calc R . .
H3B H 0.1951 0.2199 0.6363 0.044 Uiso 1 1 calc R . .
C4 C 0.1266(2) 0.1836(2) 0.5990(4) 0.0383(17) Uani 1 1 d . . .
H4A H 0.1203 0.2104 0.6101 0.046 Uiso 1 1 calc R . .
H4B H 0.1374 0.1884 0.5566 0.046 Uiso 1 1 calc R . .
C5 C 0.2086(2) 0.1611(3) 0.7672(3) 0.0352(16) Uani 1 1 d . . .
C6 C 0.1610(3) 0.0856(3) 0.7934(4) 0.0465(19) Uani 1 1 d . . .
H6A H 0.1406 0.0571 0.8165 0.056 Uiso 1 1 calc R . .
C7 C 0.1730(3) 0.0861(3) 0.7357(3) 0.0404(17) Uani 1 1 d . . .
H7A H 0.1617 0.0580 0.7107 0.048 Uiso 1 1 calc R . .
C8 C 0.2357(2) 0.2134(3) 0.7769(3) 0.0327(15) Uani 1 1 d . A .
H8A H 0.2556 0.2359 0.7468 0.039 Uiso 1 1 calc R . .
C17 C 0.0652(2) 0.0959(2) 0.5686(3) 0.0265(14) Uani 1 1 d . . .
C18 C 0.0137(2) 0.0740(2) 0.6421(3) 0.0316(15) Uani 1 1 d . . .
H18A H -0.0137 0.0548 0.6672 0.038 Uiso 1 1 calc R . .
C19 C 0.0489(2) 0.1217(2) 0.6519(3) 0.0319(15) Uani 1 1 d . . .
H19A H 0.0509 0.1414 0.6854 0.038 Uiso 1 1 calc R . .
C20 C 0.0860(3) 0.0895(3) 0.5157(3) 0.0335(16) Uani 1 1 d . . .
H20A H 0.1149 0.1147 0.4972 0.040 Uiso 1 1 calc R . .
C21 C 0.0795(2) 0.0293(2) 0.4422(3) 0.0311(15) Uani 1 1 d . . .
H21A H 0.0504 0.0052 0.4185 0.037 Uiso 1 1 calc R . .
C22 C 0.1535(3) -0.0457(3) 0.5010(4) 0.048(2) Uani 1 1 d . . .
C23 C 0.1602(3) -0.0052(3) 0.5336(4) 0.0449(18) Uani 1 1 d . . .
H23A H 0.1804 0.0053 0.5683 0.054 Uiso 1 1 calc R . .
C24 C 0.1362(2) 0.0196(3) 0.5139(3) 0.0366(16) Uani 1 1 d . . .
H24A H 0.1408 0.0479 0.5349 0.044 Uiso 1 1 calc R . .
C25 C 0.1059(2) 0.0033(2) 0.4641(3) 0.0284(14) Uani 1 1 d . . .
C26 C 0.1006(2) -0.0373(2) 0.4334(3) 0.0379(17) Uani 1 1 d . . .
H26A H 0.0806 -0.0483 0.3985 0.045 Uiso 1 1 calc R . .
C27 C 0.1243(3) -0.0624(3) 0.4531(4) 0.055(2) Uani 1 1 d . . .
H27A H 0.1196 -0.0909 0.4326 0.066 Uiso 1 1 calc R . .
C28 C 0.1122(3) 0.0724(3) 0.4003(3) 0.0434(18) Uani 1 1 d . . .
H28A H 0.0938 0.0881 0.3863 0.065 Uiso 1 1 calc R . .
H28B H 0.1220 0.0601 0.3657 0.065 Uiso 1 1 calc R . .
H28C H 0.1414 0.0964 0.4221 0.065 Uiso 1 1 calc R . .
C29 C 0.0508(3) 0.2229(3) 0.9017(4) 0.057(2) Uani 1 1 d . . .
H29A H 0.0735 0.2504 0.9278 0.068 Uiso 1 1 calc R . .
H29B H 0.0393 0.2367 0.8699 0.068 Uiso 1 1 calc R . .
C30 C 0.0086(3) 0.1889(4) 0.9375(4) 0.063(3) Uani 1 1 d . . .
H30A H -0.0147 0.1617 0.9114 0.076 Uiso 1 1 calc R . .
H30B H -0.0083 0.2062 0.9524 0.076 Uiso 1 1 calc R . .
C31 C 0.0220(3) 0.1667(4) 0.9922(4) 0.064(2) Uani 1 1 d . . .
H31A H 0.0399 0.1503 0.9778 0.077 Uiso 1 1 calc R . .
H31B H 0.0439 0.1935 1.0197 0.077 Uiso 1 1 calc R . .
C32 C -0.0235(3) 0.1299(3) 1.0263(4) 0.057(2) Uani 1 1 d . . .
H32A H -0.0134 0.1197 1.0631 0.069 Uiso 1 1 calc R . .
H32B H -0.0425 0.1457 1.0385 0.069 Uiso 1 1 calc R . .
C33 C 0.1192(3) 0.2011(3) 0.8929(3) 0.0366(16) Uani 1 1 d . A .
C34 C 0.0946(3) 0.1544(3) 0.8150(3) 0.0394(17) Uani 1 1 d . A .
H34A H 0.0923 0.1326 0.7840 0.047 Uiso 1 1 calc R . .
C35 C 0.0633(3) 0.1720(3) 0.8240(3) 0.049(2) Uani 1 1 d . . .
H35A H 0.0354 0.1647 0.8002 0.059 Uiso 1 1 calc R . .
C36 C 0.1492(3) 0.2224(3) 0.9452(3) 0.0450(19) Uani 1 1 d . A .
H36A H 0.1434 0.2416 0.9734 0.054 Uiso 1 1 calc R . .
C37 C 0.2163(3) 0.2319(3) 1.0046(3) 0.052(2) Uani 1 1 d . A .
H37A H 0.2504 0.2420 0.9914 0.063 Uiso 1 1 calc R . .
C38 C 0.1744(4) 0.1176(4) 1.1332(4) 0.076(3) Uani 1 1 d . . .
C39 C 0.2220(5) 0.1488(5) 1.1236(4) 0.081(3) Uani 1 1 d . . .
H39A H 0.2462 0.1467 1.1467 0.097 Uiso 1 1 calc R . .
C40 C 0.2353(3) 0.1832(4) 1.0811(4) 0.061(2) Uani 1 1 d . . .
H40A H 0.2691 0.2043 1.0727 0.074 Uiso 1 1 calc R . .
C41 C 0.1998(3) 0.1887(3) 1.0485(3) 0.0432(18) Uani 1 1 d . . .
C42 C 0.1527(3) 0.1593(3) 1.0615(3) 0.051(2) Uani 1 1 d . . .
H42A H 0.1282 0.1632 1.0417 0.061 Uiso 1 1 calc R . .
C43 C 0.1391(4) 0.1217(3) 1.1055(4) 0.065(2) Uani 1 1 d . . .
H43A H 0.1056 0.1001 1.1149 0.078 Uiso 1 1 calc R . .
C44 C 0.2181(4) 0.2746(3) 1.0370(4) 0.071(3) Uani 1 1 d . . .
H44A H 0.2289 0.3023 1.0093 0.106 Uiso 1 1 calc R . .
H44B H 0.2411 0.2842 1.0706 0.106 Uiso 1 1 calc R . .
H44C H 0.1853 0.2652 1.0523 0.106 Uiso 1 1 calc R . .
C45 C -0.0960(3) 0.0755(3) 0.9597(3) 0.0435(19) Uani 1 1 d . . .
C46 C -0.0788(3) 0.0194(3) 0.9374(4) 0.0450(18) Uani 1 1 d . . .
H46A H -0.0804 -0.0089 0.9201 0.054 Uiso 1 1 calc R . .
C47 C -0.0439(3) 0.0505(3) 0.9742(4) 0.051(2) Uani 1 1 d . . .
H47A H -0.0161 0.0486 0.9873 0.061 Uiso 1 1 calc R . .
C48 C -0.1244(3) 0.0995(3) 0.9556(3) 0.0432(18) Uani 1 1 d . . .
H48A H -0.1158 0.1292 0.9761 0.052 Uiso 1 1 calc R . .
C49 C -0.1935(3) 0.1003(3) 0.9109(3) 0.0411(17) Uani 1 1 d . . .
H49A H -0.2286 0.0733 0.9105 0.049 Uiso 1 1 calc R . .
C50 C -0.1662(5) 0.1687(4) 0.7393(4) 0.073(3) Uani 1 1 d . . .
C51 C -0.2133(5) 0.1458(4) 0.7633(5) 0.077(3) Uani 1 1 d . . .
H51A H -0.2395 0.1461 0.7425 0.093 Uiso 1 1 calc R . .
C52 C -0.2205(3) 0.1240(3) 0.8155(4) 0.060(2) Uani 1 1 d . . .
H52A H -0.2529 0.1071 0.8312 0.072 Uiso 1 1 calc R . .
C53 C -0.1824(3) 0.1242(3) 0.8496(3) 0.0422(18) Uani 1 1 d . . .
C54 C -0.1357(3) 0.1497(3) 0.8263(3) 0.0450(18) Uani 1 1 d . . .
H54A H -0.1091 0.1518 0.8490 0.054 Uiso 1 1 calc R . .
C55 C -0.1264(4) 0.1722(3) 0.7715(4) 0.058(2) Uani 1 1 d . . .
H55A H -0.0940 0.1896 0.7558 0.070 Uiso 1 1 calc R . .
C56 C -0.1890(4) 0.1375(3) 0.9588(4) 0.064(2) Uani 1 1 d . . .
H56A H -0.1963 0.1219 0.9984 0.096 Uiso 1 1 calc R . .
H56B H -0.2123 0.1487 0.9500 0.096 Uiso 1 1 calc R . .
H56C H -0.1555 0.1657 0.9586 0.096 Uiso 1 1 calc R . .
Cl2 Cl 0.18222(9) -0.07735(9) 0.52763(13) 0.0728(7) Uani 1 1 d . . .
Cl3 Cl 0.15750(17) 0.07024(14) 1.18630(14) 0.1230(13) Uani 1 1 d . . .
Cl4 Cl -0.15636(17) 0.19727(14) 0.66931(13) 0.1233(13) Uani 1 1 d . . .
Cl5 Cl 0.31501(8) 0.29752(8) 0.62383(10) 0.0591(6) Uani 1 1 d . . .
Cl6 Cl 0.34897(13) 0.89622(11) 0.36947(15) 0.0922(9) Uani 1 1 d . . .
Cl7 Cl 1.0000 0.0000 0.80239(13) 0.0405(7) Uani 1 3 d S . .
Fe1 Fe 0.18746(4) 0.17160(4) 0.88382(5) 0.0366(3) Uani 1 1 d . . .
Fe2 Fe 0.0000 0.0000 0.54036(7) 0.0264(4) Uani 1 3 d S . .
N1 N 0.2036(2) 0.1329(2) 0.7188(3) 0.0363(13) Uani 1 1 d . . .
N2 N 0.18360(19) 0.1337(2) 0.8140(3) 0.0335(13) Uani 1 1 d . . .
N3 N 0.2309(2) 0.2272(2) 0.8298(2) 0.0378(14) Uani 1 1 d . . .
N4 N 0.08030(19) 0.13569(19) 0.6050(2) 0.0320(13) Uani 1 1 d . . .
N5 N 0.02435(19) 0.05858(19) 0.5903(2) 0.0279(12) Uani 1 1 d . . .
N6 N 0.06074(18) 0.04457(19) 0.4953(2) 0.0251(11) Uani 1 1 d . . .
N7 N 0.0789(3) 0.2017(2) 0.8730(3) 0.0522(18) Uani 1 1 d . . .
N8 N 0.1304(2) 0.1739(2) 0.8590(3) 0.0399(14) Uani 1 1 d . . .
N9 N 0.1837(2) 0.2136(2) 0.9504(3) 0.0418(15) Uani 1 1 d . . .
N10 N -0.0552(2) 0.0857(3) 0.9895(3) 0.0483(16) Uani 1 1 d . . .
N11 N -0.1126(2) 0.0346(2) 0.9283(3) 0.0430(15) Uani 1 1 d . . .
N12 N -0.1629(2) 0.0772(2) 0.9215(3) 0.0405(14) Uani 1 1 d . . .
O1 O 0.3192(2) 0.2684(2) 0.6685(3) 0.0682(17) Uani 1 1 d . . .
O2 O 0.3582(3) 0.3408(3) 0.6171(4) 0.134(4) Uani 1 1 d . . .
O3 O 0.2919(4) 0.2733(4) 0.5730(3) 0.149(5) Uani 1 1 d . . .
O4 O 0.2799(3) 0.3103(4) 0.6465(5) 0.124(3) Uani 1 1 d . . .
O5 O 0.3933(4) 0.8926(4) 0.3588(5) 0.144(4) Uani 1 1 d . . .
O6 O 0.3336(4) 0.8833(5) 0.4338(4) 0.143(4) Uani 1 1 d . . .
O7 O 0.3122(4) 0.8582(5) 0.3374(4) 0.143(4) Uani 1 1 d . . .
O9 O 1.0000 0.0000 0.8666(5) 0.088(4) Uani 1 3 d S . .
O10 O 0.9784(4) 0.0255(4) 0.7807(4) 0.128(3) Uani 1 1 d . . .
O8 O 0.3589(5) 0.9457(4) 0.3550(7) 0.203(6) Uani 1 1 d . . .
N13 N 0.1838(3) 0.1917(3) 0.4641(4) 0.074(2) Uani 1 1 d . . .
C57 C 0.2213(3) 0.2110(3) 0.4446(4) 0.051(2) Uani 1 1 d . . .
C58 C 0.2717(4) 0.2378(4) 0.4215(6) 0.093(4) Uani 1 1 d . . .
H58A H 0.2838 0.2162 0.4107 0.112 Uiso 1 1 d R . .
H58B H 0.2749 0.2585 0.3881 0.112 Uiso 1 1 d R . .
H58C H 0.2921 0.2586 0.4532 0.112 Uiso 1 1 d R . .
Cl8 Cl 0.9917(3) 1.0017(4) 0.10929(15) 0.0363(14) Uiso 0.33 1 d PD . .
O11 O 0.9487(6) 0.9717(7) 0.0794(8) 0.067(6) Uiso 0.33 1 d PD . .
O12 O 0.9803(5) 0.9973(8) 0.1731(6) 0.067(6) Uiso 0.33 1 d PD . .
O13 O 1.0286(6) 0.9902(6) 0.1017(9) 0.077(8) Uiso 0.33 1 d PD . .
O14 O 1.0093(8) 1.0518(7) 0.0964(10) 0.090(10) Uiso 0.33 1 d PD . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C9 N3 1.450(8) . ?
C9 C13 1.544(13) . ?
C9 C16 1.561(17) . ?
C9 H9A 1.0000 . ?
C10 C11 1.338(14) . ?
C10 C15 1.343(14) . ?
C10 Cl1 1.777(13) . ?
C11 C12 1.412(14) . ?
C11 H11A 0.9500 . ?
C12 C13 1.371(14) . ?
C12 H12A 0.9500 . ?
C13 C14 1.360(13) . ?
C14 C15 1.440(14) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C10' C15' 1.339(13) . ?
C10' C11' 1.345(13) . ?
C10' Cl1' 1.766(12) . ?
C11' C12' 1.397(13) . ?
C11' H11B 0.9500 . ?
C12' C13' 1.395(12) . ?
C12' H12B 0.9500 . ?
C13' C14' 1.366(12) . ?
C14' C15' 1.437(13) . ?
C14' H14B 0.9500 . ?
C15' H15B 0.9500 . ?
C16' H16D 0.9800 . ?
C16' H16E 0.9800 . ?
C16' H16F 0.9800 . ?
C1 N1 1.460(9) . ?
C1 C2 1.494(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.551(10) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.497(10) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N4 1.488(8) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 N2 1.332(8) . ?
C5 N1 1.355(8) . ?
C5 C8 1.443(10) . ?
C6 C7 1.339(11) . ?
C6 N2 1.390(9) . ?
C6 H6A 0.9500 . ?
C7 N1 1.352(9) . ?
C7 H7A 0.9500 . ?
C8 N3 1.290(8) . ?
C8 H8A 0.9500 . ?
C17 N5 1.325(8) . ?
C17 N4 1.362(8) . ?
C17 C20 1.412(9) . ?
C18 N5 1.358(8) . ?
C18 C19 1.367(9) . ?
C18 H18A 0.9500 . ?
C19 N4 1.352(8) . ?
C19 H19A 0.9500 . ?
C20 N6 1.309(8) . ?
C20 H20A 0.9500 . ?
C21 N6 1.504(8) . ?
C21 C25 1.508(9) . ?
C21 C28 1.541(10) . ?
C21 H21A 1.0000 . ?
C22 C27 1.334(12) . ?
C22 C23 1.388(11) . ?
C22 Cl2 1.750(8) . ?
C23 C24 1.401(10) . ?
C23 H23A 0.9500 . ?
C24 C25 1.385(9) . ?
C24 H24A 0.9500 . ?
C25 C26 1.383(9) . ?
C26 C27 1.400(11) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.458(11) . ?
C29 N7 1.491(10) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.566(12) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.519(12) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 N10 1.488(10) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 N8 1.313(9) . ?
C33 N7 1.354(10) . ?
C33 C36 1.438(10) . ?
C34 C35 1.367(11) . ?
C34 N8 1.383(9) . ?
C34 H34A 0.9500 . ?
C35 N7 1.358(10) . ?
C35 H35A 0.9500 . ?
C36 N9 1.257(9) . ?
C36 H36A 0.9500 . ?
C37 N9 1.501(9) . ?
C37 C44 1.503(12) . ?
C37 C41 1.538(11) . ?
C37 H37A 1.0000 . ?
C38 C43 1.334(14) . ?
C38 C39 1.334(14) . ?
C38 Cl3 1.764(10) . ?
C39 C40 1.339(13) . ?
C39 H39A 0.9500 . ?
C40 C41 1.414(11) . ?
C40 H40A 0.9500 . ?
C41 C42 1.328(11) . ?
C42 C43 1.427(11) . ?
C42 H42A 0.9500 . ?
C43 H43A 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 N11 1.322(10) . ?
C45 N10 1.332(9) . ?
C45 C48 1.434(11) . ?
C46 C47 1.327(11) . ?
C46 N11 1.381(9) . ?
C46 H46A 0.9500 . ?
C47 N10 1.367(10) . ?
C47 H47A 0.9500 . ?
C48 N12 1.300(9) . ?
C48 H48A 0.9500 . ?
C49 N12 1.486(9) . ?
C49 C53 1.515(10) . ?
C49 C56 1.540(11) . ?
C49 H49A 1.0000 . ?
C50 C51 1.392(15) . ?
C50 C55 1.398(14) . ?
C50 Cl4 1.750(10) . ?
C51 C52 1.313(14) . ?
C51 H51A 0.9500 . ?
C52 C53 1.416(11) . ?
C52 H52A 0.9500 . ?
C53 C54 1.377(11) . ?
C54 C55 1.369(11) . ?
C54 H54A 0.9500 . ?
C55 H55A 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
Cl5 O3 1.356(8) . ?
Cl5 O2 1.369(7) . ?
Cl5 O1 1.402(6) . ?
Cl5 O4 1.444(8) . ?
Cl6 O7 1.377(10) . ?
Cl6 O8 1.462(9) . ?
Cl6 O5 1.474(10) . ?
Cl6 O6 1.503(10) . ?
Cl7 O10 1.375(7) 2_645 ?
Cl7 O10 1.375(7) 3_765 ?
Cl7 O10 1.375(7) . ?
Cl7 O9 1.431(12) . ?
Fe1 N8 1.916(6) . ?
Fe1 N11 1.919(6) 3 ?
Fe1 N2 1.928(6) . ?
Fe1 N12 1.995(6) 3 ?
Fe1 N3 1.998(6) . ?
Fe1 N9 2.028(6) . ?
Fe2 N5 1.952(5) . ?
Fe2 N5 1.952(5) 3 ?
Fe2 N5 1.952(5) 2 ?
Fe2 N6 1.987(5) . ?
Fe2 N6 1.987(5) 3 ?
Fe2 N6 1.987(5) 2 ?
N11 Fe1 1.919(6) 2 ?
N12 Fe1 1.995(6) 2 ?
N13 C57 1.111(10) . ?
C57 C58 1.467(12) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9601 . ?
C58 H58C 0.9599 . ?
Cl8 Cl8 0.505(10) 3_675 ?
Cl8 Cl8 0.505(10) 2_765 ?
Cl8 O13 0.96(2) 3_675 ?
Cl8 O13 1.014(19) 2_765 ?
Cl8 O11 1.374(15) . ?
Cl8 O13 1.388(16) . ?
Cl8 O14 1.41(2) 2_765 ?
Cl8 O14 1.414(16) . ?
Cl8 O12 1.456(13) . ?
Cl8 O11 1.52(2) 3_675 ?
Cl8 O12 1.590(14) 3_675 ?
Cl8 O12 1.641(13) 2_765 ?
O11 O14 0.58(3) 2_765 ?
O11 O13 0.646(19) 3_675 ?
O11 Cl8 1.52(2) 2_765 ?
O11 Cl8 1.808(16) 3_675 ?
O12 O12 1.01(2) 3_675 ?
O12 O12 1.01(2) 2_765 ?
O12 Cl8 1.590(14) 2_765 ?
O12 Cl8 1.641(13) 3_675 ?
O12 O13 1.75(2) 3_675 ?
O13 O14 0.444(19) 3_675 ?
O13 O11 0.646(19) 2_765 ?
O13 Cl8 0.96(2) 2_765 ?
O13 Cl8 1.014(19) 3_675 ?
O13 O12 1.75(2) 2_765 ?
O14 O13 0.444(19) 2_765 ?
O14 O11 0.58(3) 3_675 ?
O14 Cl8 1.41(2) 3_675 ?
O14 Cl8 1.818(19) 2_765 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 C9 C13 113.7(9) . . ?
N3 C9 C16 121.0(13) . . ?
C13 C9 C16 104.0(12) . . ?
N3 C9 H9A 105.7 . . ?
C13 C9 H9A 105.7 . . ?
C16 C9 H9A 105.7 . . ?
C11 C10 C15 123.4(13) . . ?
C11 C10 Cl1 118.3(10) . . ?
C15 C10 Cl1 117.9(10) . . ?
C10 C11 C12 118.3(14) . . ?
C10 C11 H11A 120.9 . . ?
C12 C11 H11A 120.9 . . ?
C13 C12 C11 120.1(14) . . ?
C13 C12 H12A 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C14 C13 C12 120.0(13) . . ?
C14 C13 C9 120.1(11) . . ?
C12 C13 C9 119.0(10) . . ?
C13 C14 C15 119.3(13) . . ?
C13 C14 H14A 120.3 . . ?
C15 C14 H14A 120.3 . . ?
C10 C15 C14 117.7(13) . . ?
C10 C15 H15A 121.1 . . ?
C14 C15 H15A 121.1 . . ?
C9 C16 H16A 109.5 . . ?
C9 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C9 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15' C10' C11' 126.1(11) . . ?
C15' C10' Cl1' 119.9(9) . . ?
C11' C10' Cl1' 113.9(9) . . ?
C10' C11' C12' 115.6(11) . . ?
C10' C11' H11B 122.2 . . ?
C12' C11' H11B 122.2 . . ?
C13' C12' C11' 121.6(12) . . ?
C13' C12' H12B 119.2 . . ?
C11' C12' H12B 119.2 . . ?
C14' C13' C12' 120.0(11) . . ?
C13' C14' C15' 118.5(11) . . ?
C13' C14' H14B 120.8 . . ?
C15' C14' H14B 120.8 . . ?
C10' C15' C14' 117.7(11) . . ?
C10' C15' H15B 121.1 . . ?
C14' C15' H15B 121.1 . . ?
H16D C16' H16E 109.5 . . ?
H16D C16' H16F 109.5 . . ?
H16E C16' H16F 109.5 . . ?
N1 C1 C2 111.1(5) . . ?
N1 C1 H1A 109.4 . . ?
C2 C1 H1A 109.4 . . ?
N1 C1 H1B 109.4 . . ?
C2 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
C1 C2 C3 116.0(6) . . ?
C1 C2 H2A 108.3 . . ?
C3 C2 H2A 108.3 . . ?
C1 C2 H2B 108.3 . . ?
C3 C2 H2B 108.3 . . ?
H2A C2 H2B 107.4 . . ?
C4 C3 C2 113.4(5) . . ?
C4 C3 H3A 108.9 . . ?
C2 C3 H3A 108.9 . . ?
C4 C3 H3B 108.9 . . ?
C2 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
N4 C4 C3 111.9(6) . . ?
N4 C4 H4A 109.2 . . ?
C3 C4 H4A 109.2 . . ?
N4 C4 H4B 109.2 . . ?
C3 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
N2 C5 N1 111.3(6) . . ?
N2 C5 C8 116.2(6) . . ?
N1 C5 C8 132.4(6) . . ?
C7 C6 N2 108.5(7) . . ?
C7 C6 H6A 125.8 . . ?
N2 C6 H6A 125.8 . . ?
C6 C7 N1 108.9(6) . . ?
C6 C7 H7A 125.5 . . ?
N1 C7 H7A 125.5 . . ?
N3 C8 C5 114.8(6) . . ?
N3 C8 H8A 122.6 . . ?
C5 C8 H8A 122.6 . . ?
N5 C17 N4 109.6(5) . . ?
N5 C17 C20 119.4(6) . . ?
N4 C17 C20 131.0(6) . . ?
N5 C18 C19 108.7(6) . . ?
N5 C18 H18A 125.7 . . ?
C19 C18 H18A 125.7 . . ?
N4 C19 C18 107.0(6) . . ?
N4 C19 H19A 126.5 . . ?
C18 C19 H19A 126.5 . . ?
N6 C20 C17 111.8(6) . . ?
N6 C20 H20A 124.1 . . ?
C17 C20 H20A 124.1 . . ?
N6 C21 C25 109.3(5) . . ?
N6 C21 C28 113.1(5) . . ?
C25 C21 C28 111.5(5) . . ?
N6 C21 H21A 107.5 . . ?
C25 C21 H21A 107.5 . . ?
C28 C21 H21A 107.5 . . ?
C27 C22 C23 122.5(7) . . ?
C27 C22 Cl2 119.9(7) . . ?
C23 C22 Cl2 117.4(6) . . ?
C22 C23 C24 118.1(7) . . ?
C22 C23 H23A 120.9 . . ?
C24 C23 H23A 120.9 . . ?
C25 C24 C23 120.5(6) . . ?
C25 C24 H24A 119.7 . . ?
C23 C24 H24A 119.7 . . ?
C26 C25 C24 118.7(6) . . ?
C26 C25 C21 119.8(6) . . ?
C24 C25 C21 121.5(6) . . ?
C25 C26 C27 120.9(7) . . ?
C25 C26 H26A 119.5 . . ?
C27 C26 H26A 119.5 . . ?
C22 C27 C26 119.1(7) . . ?
C22 C27 H27A 120.5 . . ?
C26 C27 H27A 120.5 . . ?
C21 C28 H28A 109.5 . . ?
C21 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C21 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N7 115.7(7) . . ?
C30 C29 H29A 108.4 . . ?
N7 C29 H29A 108.4 . . ?
C30 C29 H29B 108.4 . . ?
N7 C29 H29B 108.4 . . ?
H29A C29 H29B 107.4 . . ?
C29 C30 C31 113.8(7) . . ?
C29 C30 H30A 108.8 . . ?
C31 C30 H30A 108.8 . . ?
C29 C30 H30B 108.8 . . ?
C31 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?
C32 C31 C30 111.6(7) . . ?
C32 C31 H31A 109.3 . . ?
C30 C31 H31A 109.3 . . ?
C32 C31 H31B 109.3 . . ?
C30 C31 H31B 109.3 . . ?
H31A C31 H31B 108.0 . . ?
N10 C32 C31 111.9(7) . . ?
N10 C32 H32A 109.2 . . ?
C31 C32 H32A 109.2 . . ?
N10 C32 H32B 109.2 . . ?
C31 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
N8 C33 N7 112.2(6) . . ?
N8 C33 C36 116.3(7) . . ?
N7 C33 C36 131.4(7) . . ?
C35 C34 N8 107.9(6) . . ?
C35 C34 H34A 126.0 . . ?
N8 C34 H34A 126.0 . . ?
N7 C35 C34 108.1(7) . . ?
N7 C35 H35A 126.0 . . ?
C34 C35 H35A 126.0 . . ?
N9 C36 C33 114.1(7) . . ?
N9 C36 H36A 122.9 . . ?
C33 C36 H36A 122.9 . . ?
N9 C37 C44 116.4(7) . . ?
N9 C37 C41 108.0(6) . . ?
C44 C37 C41 109.3(7) . . ?
N9 C37 H37A 107.6 . . ?
C44 C37 H37A 107.6 . . ?
C41 C37 H37A 107.6 . . ?
C43 C38 C39 122.4(10) . . ?
C43 C38 Cl3 118.6(9) . . ?
C39 C38 Cl3 118.9(8) . . ?
C38 C39 C40 119.5(9) . . ?
C38 C39 H39A 120.3 . . ?
C40 C39 H39A 120.3 . . ?
C39 C40 C41 121.0(9) . . ?
C39 C40 H40A 119.5 . . ?
C41 C40 H40A 119.5 . . ?
C42 C41 C40 118.4(8) . . ?
C42 C41 C37 121.4(7) . . ?
C40 C41 C37 119.7(7) . . ?
C41 C42 C43 119.7(8) . . ?
C41 C42 H42A 120.1 . . ?
C43 C42 H42A 120.1 . . ?
C38 C43 C42 118.7(9) . . ?
C38 C43 H43A 120.7 . . ?
C42 C43 H43A 120.7 . . ?
C37 C44 H44A 109.5 . . ?
C37 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C37 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N11 C45 N10 111.4(7) . . ?
N11 C45 C48 115.5(7) . . ?
N10 C45 C48 133.1(8) . . ?
C47 C46 N11 109.5(7) . . ?
C47 C46 H46A 125.2 . . ?
N11 C46 H46A 125.2 . . ?
C46 C47 N10 107.1(7) . . ?
C46 C47 H47A 126.4 . . ?
N10 C47 H47A 126.4 . . ?
N12 C48 C45 114.4(7) . . ?
N12 C48 H48A 122.8 . . ?
C45 C48 H48A 122.8 . . ?
N12 C49 C53 110.0(6) . . ?
N12 C49 C56 115.2(6) . . ?
C53 C49 C56 109.6(6) . . ?
N12 C49 H49A 107.2 . . ?
C53 C49 H49A 107.2 . . ?
C56 C49 H49A 107.2 . . ?
C51 C50 C55 121.7(9) . . ?
C51 C50 Cl4 118.5(9) . . ?
C55 C50 Cl4 119.7(9) . . ?
C52 C51 C50 118.1(10) . . ?
C52 C51 H51A 120.9 . . ?
C50 C51 H51A 120.9 . . ?
C51 C52 C53 123.4(10) . . ?
C51 C52 H52A 118.3 . . ?
C53 C52 H52A 118.3 . . ?
C54 C53 C52 117.0(7) . . ?
C54 C53 C49 123.0(7) . . ?
C52 C53 C49 119.9(7) . . ?
C55 C54 C53 121.9(8) . . ?
C55 C54 H54A 119.1 . . ?
C53 C54 H54A 119.1 . . ?
C54 C55 C50 117.8(9) . . ?
C54 C55 H55A 121.1 . . ?
C50 C55 H55A 121.1 . . ?
C49 C56 H56A 109.5 . . ?
C49 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C49 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O3 Cl5 O2 117.0(6) . . ?
O3 Cl5 O1 115.1(6) . . ?
O2 Cl5 O1 111.0(4) . . ?
O3 Cl5 O4 100.4(7) . . ?
O2 Cl5 O4 106.1(7) . . ?
O1 Cl5 O4 105.6(5) . . ?
O7 Cl6 O8 116.8(9) . . ?
O7 Cl6 O5 105.3(7) . . ?
O8 Cl6 O5 109.8(8) . . ?
O7 Cl6 O6 104.1(7) . . ?
O8 Cl6 O6 111.5(8) . . ?
O5 Cl6 O6 108.8(7) . . ?
O10 Cl7 O10 108.3(4) 2_645 3_765 ?
O10 Cl7 O10 108.3(4) 2_645 . ?
O10 Cl7 O10 108.3(4) 3_765 . ?
O10 Cl7 O9 110.6(4) 2_645 . ?
O10 Cl7 O9 110.6(4) 3_765 . ?
O10 Cl7 O9 110.6(4) . . ?
N8 Fe1 N11 90.4(3) . 3 ?
N8 Fe1 N2 91.2(2) . . ?
N11 Fe1 N2 90.6(2) 3 . ?
N8 Fe1 N12 170.4(3) . 3 ?
N11 Fe1 N12 80.9(3) 3 3 ?
N2 Fe1 N12 93.1(2) . 3 ?
N8 Fe1 N3 92.1(2) . . ?
N11 Fe1 N3 172.1(3) 3 . ?
N2 Fe1 N3 81.9(2) . . ?
N12 Fe1 N3 97.0(2) 3 . ?
N8 Fe1 N9 80.0(3) . . ?
N11 Fe1 N9 91.5(2) 3 . ?
N2 Fe1 N9 170.9(3) . . ?
N12 Fe1 N9 95.9(3) 3 . ?
N3 Fe1 N9 96.2(2) . . ?
N5 Fe2 N5 90.7(2) . 3 ?
N5 Fe2 N5 90.7(2) . 2 ?
N5 Fe2 N5 90.7(2) 3 2 ?
N5 Fe2 N6 80.6(2) . . ?
N5 Fe2 N6 92.3(2) 3 . ?
N5 Fe2 N6 170.8(2) 2 . ?
N5 Fe2 N6 170.8(2) . 3 ?
N5 Fe2 N6 80.6(2) 3 3 ?
N5 Fe2 N6 92.3(2) 2 3 ?
N6 Fe2 N6 96.71(19) . 3 ?
N5 Fe2 N6 92.3(2) . 2 ?
N5 Fe2 N6 170.8(2) 3 2 ?
N5 Fe2 N6 80.6(2) 2 2 ?
N6 Fe2 N6 96.71(19) . 2 ?
N6 Fe2 N6 96.71(19) 3 2 ?
C7 N1 C5 106.1(6) . . ?
C7 N1 C1 125.0(6) . . ?
C5 N1 C1 128.5(6) . . ?
C5 N2 C6 105.1(6) . . ?
C5 N2 Fe1 113.4(4) . . ?
C6 N2 Fe1 141.3(5) . . ?
C8 N3 C9 119.6(6) . . ?
C8 N3 Fe1 113.6(5) . . ?
C9 N3 Fe1 126.6(4) . . ?
C19 N4 C17 107.5(5) . . ?
C19 N4 C4 125.8(6) . . ?
C17 N4 C4 126.2(5) . . ?
C17 N5 C18 107.3(5) . . ?
C17 N5 Fe2 112.2(4) . . ?
C18 N5 Fe2 140.5(5) . . ?
C20 N6 C21 119.6(5) . . ?
C20 N6 Fe2 115.9(4) . . ?
C21 N6 Fe2 124.4(4) . . ?
C33 N7 C35 105.9(6) . . ?
C33 N7 C29 129.3(7) . . ?
C35 N7 C29 124.2(8) . . ?
C33 N8 C34 105.9(6) . . ?
C33 N8 Fe1 114.9(5) . . ?
C34 N8 Fe1 139.2(5) . . ?
C36 N9 C37 119.2(7) . . ?
C36 N9 Fe1 114.6(5) . . ?
C37 N9 Fe1 126.1(5) . . ?
C45 N10 C47 106.9(7) . . ?
C45 N10 C32 128.0(7) . . ?
C47 N10 C32 124.7(7) . . ?
C45 N11 C46 105.0(6) . . ?
C45 N11 Fe1 115.1(5) . 2 ?
C46 N11 Fe1 139.8(5) . 2 ?
C48 N12 C49 119.1(6) . . ?
C48 N12 Fe1 114.0(5) . 2 ?
C49 N12 Fe1 126.7(5) . 2 ?
N13 C57 C58 177.3(10) . . ?
C57 C58 H58A 112.2 . . ?
C57 C58 H58B 112.3 . . ?
H58A C58 H58B 109.8 . . ?
C57 C58 H58C 107.3 . . ?
H58A C58 H58C 107.5 . . ?
H58B C58 H58C 107.5 . . ?
Cl8 Cl8 Cl8 59.987(14) 3_675 2_765 ?
Cl8 Cl8 O13 139(3) 3_675 3_675 ?
Cl8 Cl8 O13 81(3) 2_765 3_675 ?
Cl8 Cl8 O13 70(3) 3_675 2_765 ?
Cl8 Cl8 O13 129(3) 2_765 2_765 ?
O13 Cl8 O13 144.2(14) 3_675 2_765 ?
Cl8 Cl8 O11 144.3(16) 3_675 . ?
Cl8 Cl8 O11 97(2) 2_765 . ?
O13 Cl8 O11 25.1(14) 3_675 . ?
O13 Cl8 O11 120.0(15) 2_765 . ?
Cl8 Cl8 O13 35(2) 3_675 . ?
Cl8 Cl8 O13 27(2) 2_765 . ?
O13 Cl8 O13 104.9(10) 3_675 . ?
O13 Cl8 O13 102.1(9) 2_765 . ?
O11 Cl8 O13 115.4(10) . . ?
Cl8 Cl8 O14 139(2) 3_675 2_765 ?
Cl8 Cl8 O14 80(2) 2_765 2_765 ?
O13 Cl8 O14 1.8(18) 3_675 2_765 ?
O13 Cl8 O14 143.5(14) 2_765 2_765 ?
O11 Cl8 O14 24.0(12) . 2_765 ?
O13 Cl8 O14 104.2(13) . 2_765 ?
Cl8 Cl8 O14 79(2) 3_675 . ?
Cl8 Cl8 O14 137(2) 2_765 . ?
O13 Cl8 O14 135.3(15) 3_675 . ?
O13 Cl8 O14 9.3(14) 2_765 . ?
O11 Cl8 O14 111.7(10) . . ?
O13 Cl8 O14 110.6(12) . . ?
O14 Cl8 O14 134.8(9) 2_765 . ?
Cl8 Cl8 O12 102.5(6) 3_675 . ?
Cl8 Cl8 O12 95.9(9) 2_765 . ?
O13 Cl8 O12 90.2(14) 3_675 . ?
O13 Cl8 O12 103.9(17) 2_765 . ?
O11 Cl8 O12 107.2(9) . . ?
O13 Cl8 O12 107.0(9) . . ?
O14 Cl8 O12 91.9(14) 2_765 . ?
O14 Cl8 O12 104.1(9) . . ?
Cl8 Cl8 O11 64(2) 3_675 3_675 ?
Cl8 Cl8 O11 117.1(19) 2_765 3_675 ?
O13 Cl8 O11 138.6(13) 3_675 3_675 ?
O13 Cl8 O11 18.5(15) 2_765 3_675 ?
O11 Cl8 O11 113.8(12) . 3_675 ?
O13 Cl8 O11 90.9(12) . 3_675 ?
O14 Cl8 O11 137.3(12) 2_765 3_675 ?
O14 Cl8 O11 22.4(11) . 3_675 ?
O12 Cl8 O11 121.8(14) . 3_675 ?
Cl8 Cl8 O12 65.7(8) 3_675 3_675 ?
Cl8 Cl8 O12 86.8(10) 2_765 3_675 ?
O13 Cl8 O12 125.3(14) 3_675 3_675 ?
O13 Cl8 O12 81.2(14) 2_765 3_675 ?
O11 Cl8 O12 145.5(10) . 3_675 ?
O13 Cl8 O12 82.3(13) . 3_675 ?
O14 Cl8 O12 127.0(12) 2_765 3_675 ?
O14 Cl8 O12 86.4(12) . 3_675 ?
O12 Cl8 O12 38.4(8) . 3_675 ?
O11 Cl8 O12 94.2(10) 3_675 3_675 ?
Cl8 Cl8 O12 75.3(10) 3_675 2_765 ?
Cl8 Cl8 O12 60.1(5) 2_765 2_765 ?
O13 Cl8 O12 94.3(19) 3_675 2_765 ?
O13 Cl8 O12 117.0(13) 2_765 2_765 ?
O11 Cl8 O12 119.0(13) . 2_765 ?
O13 Cl8 O12 70.0(10) . 2_765 ?
O14 Cl8 O12 95.6(10) 2_765 2_765 ?
O14 Cl8 O12 122.7(13) . 2_765 ?
O12 Cl8 O12 37.5(8) . 2_765 ?
O11 Cl8 O12 127.1(12) 3_675 2_765 ?
O12 Cl8 O12 36.4(7) 3_675 2_765 ?
O14 O11 O13 42.1(18) 2_765 3_675 ?
O14 O11 Cl8 81(2) 2_765 . ?
O13 O11 Cl8 39(2) 3_675 . ?
O14 O11 Cl8 68.3(19) 2_765 2_765 ?
O13 O11 Cl8 30(2) 3_675 2_765 ?
Cl8 O11 Cl8 19.2(5) . 2_765 ?
O14 O11 Cl8 81.8(19) 2_765 3_675 ?
O13 O11 Cl8 41(2) 3_675 3_675 ?
Cl8 O11 Cl8 9.4(4) . 3_675 ?
Cl8 O11 Cl8 14.4(4) 2_765 3_675 ?
O12 O12 O12 60.004(3) 3_675 2_765 ?
O12 O12 Cl8 78.0(6) 3_675 . ?
O12 O12 Cl8 81.2(5) 2_765 . ?
O12 O12 Cl8 74.6(6) 3_675 2_765 ?
O12 O12 Cl8 63.6(5) 2_765 2_765 ?
Cl8 O12 Cl8 18.4(4) . 2_765 ?
O12 O12 Cl8 61.3(4) 3_675 3_675 ?
O12 O12 Cl8 69.1(6) 2_765 3_675 ?
Cl8 O12 Cl8 17.5(4) . 3_675 ?
Cl8 O12 Cl8 17.9(3) 2_765 3_675 ?
O12 O12 O13 109.0(7) 3_675 3_675 ?
O12 O12 O13 86.4(15) 2_765 3_675 ?
Cl8 O12 O13 33.5(7) . 3_675 ?
Cl8 O12 O13 34.9(7) 2_765 3_675 ?
Cl8 O12 O13 48.2(5) 3_675 3_675 ?
O14 O13 O11 61(4) 3_675 2_765 ?
O14 O13 Cl8 174(6) 3_675 2_765 ?
O11 O13 Cl8 116(3) 2_765 2_765 ?
O14 O13 Cl8 149(5) 3_675 3_675 ?
O11 O13 Cl8 131(3) 2_765 3_675 ?
Cl8 O13 Cl8 29.4(8) 2_765 3_675 ?
O14 O13 Cl8 163(4) 3_675 . ?
O11 O13 Cl8 121(3) 2_765 . ?
Cl8 O13 Cl8 13.7(9) 2_765 . ?
Cl8 O13 Cl8 16.4(8) 3_675 . ?
O14 O13 O12 129(5) 3_675 2_765 ?
O11 O13 O12 139(3) 2_765 2_765 ?
Cl8 O13 O12 56.4(10) 2_765 2_765 ?
Cl8 O13 O12 63.9(11) 3_675 2_765 ?
Cl8 O13 O12 61.8(8) . 2_765 ?
O13 O14 O11 77(4) 2_765 3_675 ?
O13 O14 Cl8 4(4) 2_765 3_675 ?
O11 O14 Cl8 75(2) 3_675 3_675 ?
O13 O14 Cl8 22(3) 2_765 . ?
O11 O14 Cl8 89(2) 3_675 . ?
Cl8 O14 Cl8 20.6(5) 3_675 . ?
O13 O14 Cl8 13(3) 2_765 2_765 ?
O11 O14 Cl8 80(2) 3_675 2_765 ?
Cl8 O14 Cl8 10.5(5) 3_675 2_765 ?
Cl8 O14 Cl8 10.8(6) . 2_765 ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.006 -0.002 0.719 6519 2049 ' '
_platon_squeeze_details          
;
;

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        26.47
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.080
_database_code_depnum_ccdc_archive 'CCDC 1025017'
