#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/69/4306985.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4306985
loop_
_publ_author_name
'Jianfeng Li'
'Bruce C. Noll'
'Charles E. Schulz'
'W. Robert Scheidt'
_publ_section_title
;
New Insights on the Electronic and Molecular Structure of Cyanide-Ligated
Iron(III) Porphyrinates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2286
_journal_page_last               2298
_journal_paper_doi               10.1021/ic061463u
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety
'3 (C70 H76 Fe K N6 O6),5.1 (C4 H8 O),0.6 (H2 O),0.3 (H2 O)'
_chemical_formula_sum            'C230.4 H270.6 Fe3 K3 N18 O24'
_chemical_formula_weight         3960.90
_chemical_name_common            '[K(18-crown-6)][Fe(TMP)(CN)2]'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.535(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.0103(9)
_cell_length_b                   20.1843(8)
_cell_length_c                   46.1854(18)
_cell_measurement_reflns_used    9579
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.0351
_cell_measurement_theta_min      2.4303
_cell_volume                     21213.1(14)
_computing_cell_refinement       'Brucker APEX2/SAINT'
_computing_data_collection       'Brucker APEX2'
_computing_data_reduction        'Brucker SAINT/SHELXTL'
_computing_molecular_graphics    Ortep3
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker Smart Apex CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_number            202746
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.10
_exptl_absorpt_coefficient_mu    0.331
_exptl_absorpt_correction_T_max  0.9307
_exptl_absorpt_correction_T_min  0.8545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             8424
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.417
_refine_diff_density_min         -0.925
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2758
_refine_ls_number_reflns         46934
_refine_ls_number_restraints     654
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0789
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0753P)²+61.2018P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1979
_refine_ls_wR_factor_ref         0.2100
_reflns_number_gt                36729
_reflns_number_total             46934
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061463urom20060803_031214.cif
_cod_data_source_block           bcn1283
_cod_original_formula_sum        'C230.40 H270.60 Fe3 K3 N18 O24'
_cod_database_code               4306985
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.527213(19) 0.67297(2) 0.299069(9) 0.01537(10) Uani 1 1 d . . .
K1 K 0.46893(3) 0.41264(4) 0.348679(16) 0.02506(17) Uani 1 1 d . . .
N11 N 0.59851(11) 0.65458(14) 0.32766(6) 0.0171(5) Uani 1 1 d . . .
N12 N 0.56611(12) 0.63595(15) 0.26696(6) 0.0184(6) Uani 1 1 d . . .
N13 N 0.45584(12) 0.68960(15) 0.27091(6) 0.0188(6) Uani 1 1 d . . .
N14 N 0.48845(11) 0.71295(14) 0.33033(6) 0.0169(5) Uani 1 1 d . . .
N15 N 0.57872(14) 0.81318(17) 0.28973(7) 0.0302(7) Uani 1 1 d . . .
N16 N 0.49420(13) 0.53050(17) 0.31902(7) 0.0278(7) Uani 1 1 d . . .
C1A1 C 0.60195(13) 0.65382(18) 0.35749(7) 0.0179(6) Uani 1 1 d . . .
C1A2 C 0.65157(14) 0.63223(17) 0.32145(7) 0.0186(7) Uani 1 1 d . . .
C1A3 C 0.62508(14) 0.62362(18) 0.26813(7) 0.0193(7) Uani 1 1 d . . .
C1A4 C 0.54089(14) 0.62191(18) 0.23885(7) 0.0194(7) Uani 1 1 d . . .
C1A5 C 0.44275(14) 0.66420(19) 0.24301(7) 0.0209(7) Uani 1 1 d . . .
C1A6 C 0.40943(14) 0.73021(18) 0.27492(7) 0.0203(7) Uani 1 1 d . . .
C1A7 C 0.43993(14) 0.75321(17) 0.32681(7) 0.0185(7) Uani 1 1 d . . .
C1A8 C 0.50854(14) 0.71155(17) 0.35986(7) 0.0179(6) Uani 1 1 d . . .
C1B1 C 0.65808(14) 0.62778(19) 0.37047(7) 0.0215(7) Uani 1 1 d . . .
H1BA H 0.6708 0.6202 0.3907 0.026 Uiso 1 1 calc R . .
C1B2 C 0.68935(14) 0.61614(19) 0.34835(7) 0.0224(7) Uani 1 1 d . . .
H1BF H 0.7286 0.6004 0.3502 0.027 Uiso 1 1 calc R . .
C1B3 C 0.63739(14) 0.60420(18) 0.23972(7) 0.0211(7) Uani 1 1 d . . .
H1BE H 0.6751 0.5953 0.2345 0.025 Uiso 1 1 calc R . .
C1B4 C 0.58535(14) 0.60097(19) 0.22168(7) 0.0218(7) Uani 1 1 d . . .
H1BD H 0.5793 0.5876 0.2017 0.026 Uiso 1 1 calc R . .
C1B5 C 0.38561(15) 0.6875(2) 0.22973(7) 0.0250(8) Uani 1 1 d . . .
H1BG H 0.3655 0.6754 0.2110 0.030 Uiso 1 1 calc R . .
C1B6 C 0.36598(15) 0.7295(2) 0.24887(7) 0.0246(8) Uani 1 1 d . . .
H1BH H 0.3304 0.7540 0.2458 0.030 Uiso 1 1 calc R . .
C1B7 C 0.42931(15) 0.77818(18) 0.35473(7) 0.0218(7) Uani 1 1 d . . .
H1BC H 0.3990 0.8079 0.3581 0.026 Uiso 1 1 calc R . .
C1B8 C 0.47089(14) 0.75107(18) 0.37529(7) 0.0198(7) Uani 1 1 d . . .
H1BB H 0.4745 0.7570 0.3959 0.024 Uiso 1 1 calc R . .
C1M1 C 0.66632(14) 0.62253(18) 0.29342(7) 0.0196(7) Uani 1 1 d . . .
C1M2 C 0.48151(14) 0.63061(18) 0.22764(7) 0.0195(7) Uani 1 1 d . . .
C1M3 C 0.40289(14) 0.76477(18) 0.30035(7) 0.0193(7) Uani 1 1 d . . .
C1M4 C 0.55976(14) 0.68035(18) 0.37322(7) 0.0181(6) Uani 1 1 d . . .
C11 C 0.55868(14) 0.76126(19) 0.29225(7) 0.0202(7) Uani 1 1 d . . .
C12 C 0.50355(13) 0.58232(18) 0.30984(7) 0.0198(7) Uani 1 1 d . . .
C13 C 0.72949(14) 0.60778(19) 0.29108(7) 0.0210(7) Uani 1 1 d . . .
C14 C 0.75171(15) 0.5432(2) 0.29443(8) 0.0244(7) Uani 1 1 d . . .
C15 C 0.71296(17) 0.4849(2) 0.29892(10) 0.0355(9) Uani 1 1 d . . .
H15I H 0.6790 0.5003 0.3076 0.053 Uiso 1 1 calc R . .
H15J H 0.7353 0.4529 0.3121 0.053 Uiso 1 1 calc R . .
H15K H 0.6994 0.4638 0.2800 0.053 Uiso 1 1 calc R . .
C16 C 0.81157(16) 0.5325(2) 0.29347(8) 0.0290(8) Uani 1 1 d . . .
H16A H 0.8269 0.4888 0.2961 0.035 Uiso 1 1 calc R . .
C17 C 0.84903(15) 0.5839(2) 0.28873(8) 0.0297(8) Uani 1 1 d . . .
C18 C 0.91361(17) 0.5709(3) 0.28792(11) 0.0460(12) Uani 1 1 d . . .
H18A H 0.9235 0.5259 0.2949 0.069 Uiso 1 1 calc R . .
H18B H 0.9373 0.6029 0.3005 0.069 Uiso 1 1 calc R . .
H18C H 0.9217 0.5756 0.2678 0.069 Uiso 1 1 calc R . .
C19 C 0.82590(15) 0.6473(2) 0.28478(7) 0.0272(8) Uani 1 1 d . . .
H19A H 0.8511 0.6827 0.2813 0.033 Uiso 1 1 calc R . .
C110 C 0.76640(15) 0.6607(2) 0.28583(7) 0.0233(7) Uani 1 1 d . . .
C111 C 0.74258(17) 0.7300(2) 0.28147(10) 0.0340(9) Uani 1 1 d . . .
H11C H 0.7752 0.7611 0.2812 0.051 Uiso 1 1 calc R . .
H11D H 0.7210 0.7414 0.2975 0.051 Uiso 1 1 calc R . .
H11E H 0.7160 0.7325 0.2628 0.051 Uiso 1 1 calc R . .
C112 C 0.45995(14) 0.60925(19) 0.19662(7) 0.0202(7) Uani 1 1 d . . .
C113 C 0.43667(14) 0.54561(19) 0.19128(7) 0.0220(7) Uani 1 1 d . . .
C114 C 0.43333(17) 0.4975(2) 0.21596(8) 0.0293(8) Uani 1 1 d . . .
H11F H 0.4697 0.4999 0.2300 0.044 Uiso 1 1 calc R . .
H11G H 0.4283 0.4525 0.2081 0.044 Uiso 1 1 calc R . .
H11H H 0.3998 0.5089 0.2259 0.044 Uiso 1 1 calc R . .
C115 C 0.41523(15) 0.5271(2) 0.16242(8) 0.0248(7) Uani 1 1 d . . .
H11A H 0.4000 0.4837 0.1586 0.030 Uiso 1 1 calc R . .
C116 C 0.41579(15) 0.5708(2) 0.13922(7) 0.0259(8) Uani 1 1 d . . .
C117 C 0.3893(2) 0.5510(2) 0.10832(8) 0.0382(10) Uani 1 1 d . . .
H11I H 0.4186 0.5572 0.0951 0.057 Uiso 1 1 calc R . .
H11J H 0.3549 0.5787 0.1018 0.057 Uiso 1 1 calc R . .
H11K H 0.3775 0.5044 0.1081 0.057 Uiso 1 1 calc R . .
C118 C 0.43976(16) 0.6331(2) 0.14497(7) 0.0253(8) Uani 1 1 d . . .
H11B H 0.4406 0.6632 0.1292 0.030 Uiso 1 1 calc R . .
C119 C 0.46256(14) 0.65297(19) 0.17319(7) 0.0227(7) Uani 1 1 d . . .
C120 C 0.48940(18) 0.7208(2) 0.17858(9) 0.0312(8) Uani 1 1 d . . .
H12C H 0.4791 0.7482 0.1611 0.047 Uiso 1 1 calc R . .
H12D H 0.5322 0.7167 0.1831 0.047 Uiso 1 1 calc R . .
H12E H 0.4743 0.7416 0.1951 0.047 Uiso 1 1 calc R . .
C121 C 0.35677(14) 0.81789(18) 0.29841(7) 0.0194(7) Uani 1 1 d . . .
C122 C 0.29938(15) 0.80619(19) 0.30430(7) 0.0227(7) Uani 1 1 d . . .
C123 C 0.28120(18) 0.7389(2) 0.31380(11) 0.0380(10) Uani 1 1 d . . .
H12I H 0.2416 0.7415 0.3191 0.057 Uiso 1 1 calc R . .
H12J H 0.3088 0.7240 0.3308 0.057 Uiso 1 1 calc R . .
H12K H 0.2814 0.7073 0.2977 0.057 Uiso 1 1 calc R . .
C124 C 0.25841(15) 0.8580(2) 0.30066(7) 0.0243(7) Uani 1 1 d . . .
H12B H 0.2198 0.8500 0.3048 0.029 Uiso 1 1 calc R . .
C125 C 0.27214(16) 0.9199(2) 0.29138(7) 0.0252(8) Uani 1 1 d . . .
C126 C 0.22688(18) 0.9754(2) 0.28718(9) 0.0352(9) Uani 1 1 d . . .
H12L H 0.1907 0.9606 0.2941 0.053 Uiso 1 1 calc R . .
H12M H 0.2183 0.9868 0.2664 0.053 Uiso 1 1 calc R . .
H12N H 0.2425 1.0143 0.2984 0.053 Uiso 1 1 calc R . .
C127 C 0.32915(16) 0.93103(19) 0.28612(8) 0.0261(8) Uani 1 1 d . . .
H12A H 0.3394 0.9737 0.2799 0.031 Uiso 1 1 calc R . .
C128 C 0.37192(15) 0.88142(19) 0.28971(7) 0.0223(7) Uani 1 1 d . . .
C129 C 0.43360(16) 0.8969(2) 0.28486(9) 0.0310(8) Uani 1 1 d . . .
H12F H 0.4343 0.9398 0.2751 0.047 Uiso 1 1 calc R . .
H12G H 0.4474 0.8623 0.2726 0.047 Uiso 1 1 calc R . .
H12H H 0.4593 0.8984 0.3038 0.047 Uiso 1 1 calc R . .
C130 C 0.57185(14) 0.67871(18) 0.40607(7) 0.0186(7) Uani 1 1 d . . .
C131 C 0.53979(14) 0.63529(18) 0.42127(7) 0.0198(7) Uani 1 1 d . . .
C132 C 0.49216(15) 0.5917(2) 0.40506(8) 0.0255(8) Uani 1 1 d . . .
H13F H 0.4781 0.5608 0.4189 0.038 Uiso 1 1 calc R . .
H13G H 0.5081 0.5666 0.3899 0.038 Uiso 1 1 calc R . .
H13H H 0.4595 0.6193 0.3960 0.038 Uiso 1 1 calc R . .
C133 C 0.55169(14) 0.63271(19) 0.45190(7) 0.0219(7) Uani 1 1 d . . .
H13A H 0.5302 0.6030 0.4622 0.026 Uiso 1 1 calc R . .
C134 C 0.59451(15) 0.6729(2) 0.46743(7) 0.0246(8) Uani 1 1 d . . .
C135 C 0.60752(17) 0.6693(2) 0.50049(8) 0.0313(9) Uani 1 1 d . . .
H13C H 0.5787 0.6403 0.5078 0.047 Uiso 1 1 calc R . .
H13D H 0.6052 0.7137 0.5087 0.047 Uiso 1 1 calc R . .
H13E H 0.6471 0.6513 0.5064 0.047 Uiso 1 1 calc R . .
C136 C 0.62496(15) 0.7169(2) 0.45194(8) 0.0256(8) Uani 1 1 d . . .
H13B H 0.6536 0.7452 0.4625 0.031 Uiso 1 1 calc R . .
C137 C 0.61474(14) 0.72071(19) 0.42150(7) 0.0221(7) Uani 1 1 d . . .
C138 C 0.64896(18) 0.7696(2) 0.40578(9) 0.0326(9) Uani 1 1 d . . .
H13I H 0.6657 0.8040 0.4195 0.049 Uiso 1 1 calc R . .
H13J H 0.6226 0.7901 0.3896 0.049 Uiso 1 1 calc R . .
H13K H 0.6807 0.7464 0.3980 0.049 Uiso 1 1 calc R . .
C139 C 0.61312(16) 0.3649(2) 0.32293(8) 0.0293(8) Uani 1 1 d . . .
H13L H 0.6132 0.3162 0.3205 0.035 Uiso 1 1 calc R . .
H13M H 0.6532 0.3811 0.3214 0.035 Uiso 1 1 calc R . .
C140 C 0.57054(15) 0.3947(2) 0.29805(8) 0.0283(8) Uani 1 1 d . . .
H14A H 0.5702 0.4436 0.2998 0.034 Uiso 1 1 calc R . .
H14B H 0.5827 0.3831 0.2790 0.034 Uiso 1 1 calc R . .
C141 C 0.47086(16) 0.3893(2) 0.27567(8) 0.0278(8) Uani 1 1 d . . .
H43C H 0.4854 0.3803 0.2569 0.033 Uiso 1 1 calc R . .
H43D H 0.4636 0.4375 0.2769 0.033 Uiso 1 1 calc R . .
C142 C 0.41462(16) 0.3513(2) 0.27698(8) 0.0293(8) Uani 1 1 d . . .
H70A H 0.3858 0.3607 0.2593 0.035 Uiso 1 1 calc R . .
H70B H 0.4227 0.3031 0.2777 0.035 Uiso 1 1 calc R . .
C143 C 0.34254(16) 0.3321(2) 0.30783(8) 0.0311(9) Uani 1 1 d . . .
H43A H 0.3553 0.2859 0.3122 0.037 Uiso 1 1 calc R . .
H43B H 0.3123 0.3319 0.2902 0.037 Uiso 1 1 calc R . .
C144 C 0.31740(16) 0.3607(2) 0.33321(8) 0.0297(8) Uani 1 1 d . . .
H93A H 0.3035 0.4065 0.3287 0.036 Uiso 1 1 calc R . .
H93B H 0.2836 0.3338 0.3373 0.036 Uiso 1 1 calc R . .
C145 C 0.34128(18) 0.3790(2) 0.38451(9) 0.0344(9) Uani 1 1 d . . .
H15E H 0.3011(13) 0.3514(8) 0.38658(11) 0.041 Uiso 1 1 calc R . .
H15F H 0.3312(4) 0.4320(17) 0.38431(9) 0.041 Uiso 1 1 calc R . .
C146 C 0.38867(18) 0.3630(2) 0.40978(8) 0.0324(9) Uani 1 1 d . . .
H15C H 0.3744 0.3727 0.4285 0.039 Uiso 1 1 calc R . .
H15D H 0.3986 0.3153 0.4095 0.039 Uiso 1 1 calc R . .
C147 C 0.48889(18) 0.3800(2) 0.42782(8) 0.0327(9) Uani 1 1 d . . .
H94A H 0.4987 0.3338 0.4233 0.039 Uiso 1 1 calc R . .
H94B H 0.4787 0.3812 0.4479 0.039 Uiso 1 1 calc R . .
C148 C 0.54089(18) 0.4240(2) 0.42605(8) 0.0318(9) Uani 1 1 d . . .
H14M H 0.5330 0.4693 0.4328 0.038 Uiso 1 1 calc R . .
H14E H 0.5760 0.4065 0.4387 0.038 Uiso 1 1 calc R . .
C149 C 0.60695(16) 0.4509(2) 0.39243(8) 0.0305(8) Uani 1 1 d . . .
H15G H 0.6386 0.4242 0.4038 0.037 Uiso 1 1 calc R . .
H15H H 0.6111 0.4974 0.3993 0.037 Uiso 1 1 calc R . .
C150 C 0.61108(16) 0.4472(2) 0.36044(8) 0.0269(8) Uani 1 1 d . . .
H14C H 0.5817 0.4769 0.3493 0.032 Uiso 1 1 calc R . .
H14D H 0.6507 0.4609 0.3569 0.032 Uiso 1 1 calc R . .
O1 O 0.39161(11) 0.37147(15) 0.30270(5) 0.0281(6) Uani 1 1 d . . .
O2 O 0.36274(11) 0.36069(14) 0.35810(5) 0.0264(6) Uani 1 1 d . . .
O3 O 0.44016(12) 0.40215(14) 0.40747(5) 0.0279(6) Uani 1 1 d . . .
O4 O 0.55069(11) 0.42553(15) 0.39641(6) 0.0306(6) Uani 1 1 d . . .
O5 O 0.59999(11) 0.38005(14) 0.35152(6) 0.0286(6) Uani 1 1 d . . .
O6 O 0.51355(10) 0.36874(14) 0.29971(5) 0.0259(6) Uani 1 1 d . . .
Fe2 Fe 0.811625(19) 0.29145(3) 0.036752(10) 0.01771(11) Uani 1 1 d . C .
K2 K 0.86980(3) 0.55293(5) -0.007656(17) 0.02816(18) Uani 1 1 d . . .
N21 N 0.73932(12) 0.31776(15) 0.01040(6) 0.0195(6) Uani 1 1 d . . .
N22 N 0.84656(11) 0.25729(14) 0.00324(6) 0.0175(6) Uani 1 1 d . . .
N23 N 0.88368(12) 0.26811(16) 0.06286(6) 0.0223(6) Uani 1 1 d . . .
N24 N 0.77673(12) 0.32278(16) 0.07072(6) 0.0208(6) Uani 1 1 d . . .
N25 N 0.76014(15) 0.14816(19) 0.03686(8) 0.0343(8) Uani 1 1 d . . .
N26 N 0.85205(14) 0.43369(17) 0.02137(7) 0.0290(7) Uani 1 1 d . C .
C2A1 C 0.68779(14) 0.33947(18) 0.01843(7) 0.0201(7) Uani 1 1 d . . .
C2A2 C 0.73451(14) 0.32559(18) -0.01931(7) 0.0200(7) Uani 1 1 d . . .
C2A3 C 0.82543(14) 0.26646(18) -0.02575(7) 0.0192(7) Uani 1 1 d . . .
C2A4 C 0.89318(14) 0.21418(18) 0.00436(7) 0.0198(7) Uani 1 1 d . . .
C2A5 C 0.92750(14) 0.22616(19) 0.05675(7) 0.0231(7) Uani 1 1 d . . .
C2A6 C 0.90156(15) 0.2927(2) 0.09055(7) 0.0270(8) Uani 1 1 d . . .
C2A7 C 0.80566(15) 0.3350(2) 0.09821(7) 0.0242(7) Uani 1 1 d . . .
C2A8 C 0.71813(14) 0.33487(19) 0.07173(7) 0.0217(7) Uani 1 1 d . . .
C2B1 C 0.64917(14) 0.36272(19) -0.00704(7) 0.0220(7) Uani 1 1 d . . .
H2BD H 0.6105 0.3797 -0.0075 0.026 Uiso 1 1 calc R . .
C2B2 C 0.67844(15) 0.35579(19) -0.03017(8) 0.0239(7) Uani 1 1 d . . .
H2BH H 0.6648 0.3684 -0.0498 0.029 Uiso 1 1 calc R . .
C2B3 C 0.86091(15) 0.22992(19) -0.04346(7) 0.0223(7) Uani 1 1 d . . .
H2BC H 0.8565 0.2294 -0.0642 0.027 Uiso 1 1 calc R . .
C2B4 C 0.90185(15) 0.19634(19) -0.02492(7) 0.0226(7) Uani 1 1 d . . .
H2BA H 0.9306 0.1668 -0.0302 0.027 Uiso 1 1 calc R . .
C2B5 C 0.97373(15) 0.2240(2) 0.08147(8) 0.0302(9) Uani 1 1 d . . .
H2BB H 1.0081 0.1974 0.0832 0.036 Uiso 1 1 calc R . .
C2B6 C 0.95905(16) 0.2667(2) 0.10169(8) 0.0343(10) Uani 1 1 d . . .
H2BE H 0.9822 0.2776 0.1198 0.041 Uiso 1 1 calc R . .
C2B7 C 0.76387(15) 0.3534(2) 0.11748(8) 0.0254(8) Uani 1 1 d . . .
H2BF H 0.7727 0.3649 0.1376 0.031 Uiso 1 1 calc R . .
C2B8 C 0.70984(15) 0.35089(19) 0.10116(7) 0.0235(7) Uani 1 1 d . . .
H2BG H 0.6733 0.3583 0.1079 0.028 Uiso 1 1 calc R . .
C2M1 C 0.77451(14) 0.30163(18) -0.03685(7) 0.0196(7) Uani 1 1 d . . .
C2M2 C 0.93038(14) 0.19547(18) 0.02989(7) 0.0202(7) Uani 1 1 d . . .
C2M3 C 0.86620(15) 0.3275(2) 0.10745(8) 0.0267(8) Uani 1 1 d . . .
C2M4 C 0.67513(13) 0.34254(18) 0.04721(7) 0.0193(7) Uani 1 1 d . . .
C21 C 0.77832(14) 0.2017(2) 0.03834(7) 0.0230(7) Uani 1 1 d . . .
C22 C 0.83971(14) 0.38165(19) 0.02907(7) 0.0222(7) Uani 1 1 d . . .
C23 C 0.76053(15) 0.31131(19) -0.06934(7) 0.0232(7) Uani 1 1 d U . .
C24 C 0.79087(16) 0.3592(2) -0.08294(7) 0.0260(8) Uani 1 1 d U . .
C25 C 0.83751(18) 0.4018(2) -0.06537(9) 0.0334(9) Uani 1 1 d U . .
H25A H 0.8223 0.4198 -0.0483 0.050 Uiso 1 1 calc R . .
H25B H 0.8480 0.4383 -0.0776 0.050 Uiso 1 1 calc R . .
H25C H 0.8724 0.3749 -0.0589 0.050 Uiso 1 1 calc R . .
C26 C 0.77750(18) 0.3685(2) -0.11312(8) 0.0357(9) Uani 1 1 d U . .
H26A H 0.7983 0.4011 -0.1223 0.043 Uiso 1 1 calc R . .
C27 C 0.7347(2) 0.3314(3) -0.13008(8) 0.0424(11) Uani 1 1 d U . .
C28 C 0.7199(3) 0.3437(3) -0.16271(9) 0.0657(18) Uani 1 1 d U . .
H28A H 0.7117 0.3014 -0.1729 0.099 Uiso 1 1 calc R . .
H28B H 0.7532 0.3653 -0.1698 0.099 Uiso 1 1 calc R . .
H28C H 0.6852 0.3724 -0.1666 0.099 Uiso 1 1 calc R . .
C29 C 0.70498(19) 0.2838(3) -0.11636(9) 0.0443(11) Uani 1 1 d U . .
H29A H 0.6756 0.2582 -0.1279 0.053 Uiso 1 1 calc R . .
C210 C 0.71673(16) 0.2722(2) -0.08611(8) 0.0316(9) Uani 1 1 d U . .
C211 C 0.6834(2) 0.2200(3) -0.07246(11) 0.0472(12) Uani 1 1 d . . .
H21I H 0.7112 0.1903 -0.0607 0.071 Uiso 1 1 calc R . .
H21J H 0.6593 0.1946 -0.0879 0.071 Uiso 1 1 calc R . .
H21K H 0.6580 0.2410 -0.0599 0.071 Uiso 1 1 calc R . .
C212 C 0.97657(14) 0.14295(18) 0.02884(7) 0.0211(7) Uani 1 1 d . . .
C213 C 1.03271(15) 0.15885(19) 0.02257(7) 0.0225(7) Uani 1 1 d . . .
C214 C 1.04788(16) 0.2279(2) 0.01398(9) 0.0318(9) Uani 1 1 d . . .
H21A H 1.0141 0.2474 0.0015 0.048 Uiso 1 1 calc R . .
H21B H 1.0816 0.2262 0.0033 0.048 Uiso 1 1 calc R . .
H21C H 1.0579 0.2550 0.0316 0.048 Uiso 1 1 calc R . .
C215 C 1.07575(15) 0.10941(19) 0.02458(8) 0.0243(7) Uani 1 1 d . . .
H21D H 1.1138 0.1203 0.0204 0.029 Uiso 1 1 calc R . .
C216 C 1.06439(16) 0.0451(2) 0.03242(8) 0.0292(8) Uani 1 1 d . . .
C217 C 1.11125(19) -0.0077(2) 0.03509(11) 0.0400(10) Uani 1 1 d . . .
H21F H 1.1458 0.0091 0.0273 0.060 Uiso 1 1 calc R . .
H21G H 1.0960 -0.0470 0.0240 0.060 Uiso 1 1 calc R . .
H21H H 1.1224 -0.0196 0.0557 0.060 Uiso 1 1 calc R . .
C218 C 1.00765(17) 0.0299(2) 0.03736(9) 0.0325(9) Uani 1 1 d . . .
H21E H 0.9986 -0.0146 0.0417 0.039 Uiso 1 1 calc R . .
C219 C 0.96371(16) 0.0778(2) 0.03611(9) 0.0297(8) Uani 1 1 d . . .
C220 C 0.90338(18) 0.0579(2) 0.04258(11) 0.0408(11) Uani 1 1 d . . .
H22A H 0.8732 0.0755 0.0273 0.061 Uiso 1 1 calc R . .
H22B H 0.8974 0.0758 0.0616 0.061 Uiso 1 1 calc R . .
H22C H 0.9006 0.0095 0.0430 0.061 Uiso 1 1 calc R . .
C221 C 0.89120(15) 0.3585(2) 0.13622(8) 0.0304(9) Uani 1 1 d . . .
C222 C 0.90654(16) 0.4254(2) 0.13634(9) 0.0341(10) Uani 1 1 d . . .
C223 C 0.90163(19) 0.4652(3) 0.10853(10) 0.0410(10) Uani 1 1 d . . .
H22F H 0.9257 0.4447 0.0952 0.061 Uiso 1 1 calc R . .
H22G H 0.9154 0.5104 0.1131 0.061 Uiso 1 1 calc R . .
H22H H 0.8605 0.4663 0.0992 0.061 Uiso 1 1 calc R . .
C224 C 0.92629(18) 0.4564(3) 0.16317(10) 0.0413(11) Uani 1 1 d . . .
H22D H 0.9366 0.5019 0.1634 0.050 Uiso 1 1 calc R . .
C225 C 0.93104(18) 0.4218(3) 0.18946(9) 0.0443(12) Uani 1 1 d . . .
C226 C 0.9525(2) 0.4550(3) 0.21873(11) 0.0629(17) Uani 1 1 d . . .
H22L H 0.9245 0.4462 0.2324 0.094 Uiso 1 1 calc R . .
H22M H 0.9555 0.5029 0.2158 0.094 Uiso 1 1 calc R . .
H22N H 0.9911 0.4373 0.2268 0.094 Uiso 1 1 calc R . .
C227 C 0.91585(17) 0.3558(3) 0.18879(9) 0.0398(11) Uani 1 1 d . . .
H22E H 0.9187 0.3322 0.2067 0.048 Uiso 1 1 calc R . .
C228 C 0.89629(16) 0.3221(2) 0.16258(8) 0.0335(9) Uani 1 1 d . . .
C229 C 0.8810(2) 0.2507(3) 0.16316(9) 0.0442(11) Uani 1 1 d . . .
H22I H 0.8816 0.2364 0.1835 0.066 Uiso 1 1 calc R . .
H22J H 0.9097 0.2248 0.1542 0.066 Uiso 1 1 calc R . .
H22K H 0.8417 0.2437 0.1522 0.066 Uiso 1 1 calc R . .
C230 C 0.61382(13) 0.35976(18) 0.05186(7) 0.0189(7) Uani 1 1 d . . .
C231 C 0.59931(14) 0.42378(18) 0.06003(7) 0.0211(7) Uani 1 1 d . . .
C232 C 0.64413(17) 0.4789(2) 0.06436(9) 0.0306(8) Uani 1 1 d . . .
H23C H 0.6270 0.5193 0.0549 0.046 Uiso 1 1 calc R . .
H23D H 0.6788 0.4661 0.0556 0.046 Uiso 1 1 calc R . .
H23E H 0.6557 0.4870 0.0853 0.046 Uiso 1 1 calc R . .
C233 C 0.54156(15) 0.43696(19) 0.06425(7) 0.0241(7) Uani 1 1 d . . .
H23B H 0.5316 0.4803 0.0698 0.029 Uiso 1 1 calc R . .
C234 C 0.49833(15) 0.3883(2) 0.06055(8) 0.0255(8) Uani 1 1 d . . .
C235 C 0.43648(17) 0.4043(3) 0.06559(11) 0.0425(11) Uani 1 1 d . . .
H23I H 0.4260 0.4490 0.0584 0.064 Uiso 1 1 calc R . .
H23J H 0.4342 0.4020 0.0866 0.064 Uiso 1 1 calc R . .
H23K H 0.4091 0.3722 0.0551 0.064 Uiso 1 1 calc R . .
C236 C 0.51331(14) 0.32529(19) 0.05242(7) 0.0234(7) Uani 1 1 d . . .
H23A H 0.4841 0.2916 0.0499 0.028 Uiso 1 1 calc R . .
C237 C 0.57073(14) 0.31023(18) 0.04786(7) 0.0207(7) Uani 1 1 d . . .
C238 C 0.58551(17) 0.2409(2) 0.03932(10) 0.0358(9) Uani 1 1 d . . .
H23F H 0.5514 0.2121 0.0397 0.054 Uiso 1 1 calc R . .
H23G H 0.6187 0.2242 0.0531 0.054 Uiso 1 1 calc R . .
H23H H 0.5960 0.2413 0.0195 0.054 Uiso 1 1 calc R . .
C239 C 0.98708(18) 0.6235(2) 0.04338(9) 0.0360(9) Uani 1 1 d U . .
H16C H 1.0204 0.6542 0.0491 0.043 Uiso 1 1 calc R C .
H16D H 0.9988 0.5789 0.0510 0.043 Uiso 1 1 calc R . .
C240 C 0.93381(17) 0.6470(2) 0.05618(9) 0.0324(9) Uani 1 1 d U C .
H15A H 0.9432 0.6496 0.0778 0.039 Uiso 1 1 calc R . .
H15B H 0.9221 0.6917 0.0486 0.039 Uiso 1 1 calc R . .
C241 C 0.83744(17) 0.6142(2) 0.06223(9) 0.0311(8) Uani 1 1 d U . .
H41A H 0.8242 0.6605 0.0585 0.037 Uiso 1 1 calc R C .
H41B H 0.8481 0.6081 0.0836 0.037 Uiso 1 1 calc R . .
C242 C 0.78900(17) 0.5675(2) 0.05064(8) 0.0321(9) Uani 1 1 d U C .
H24O H 0.8030 0.5211 0.0530 0.039 Uiso 1 1 calc R . .
H24P H 0.7555 0.5730 0.0616 0.039 Uiso 1 1 calc R . .
C243 C 0.72797(18) 0.5366(3) 0.00695(10) 0.0417(11) Uani 1 1 d U . .
H24Q H 0.6933 0.5375 0.0173 0.050 Uiso 1 1 calc R C .
H24R H 0.7442 0.4911 0.0082 0.050 Uiso 1 1 calc R . .
C244 C 0.71019(18) 0.5553(3) -0.02437(10) 0.0400(10) Uani 1 1 d U C .
H18F H 0.6795 0.5245 -0.0337 0.048 Uiso 1 1 calc R . .
H18G H 0.6937 0.6007 -0.0256 0.048 Uiso 1 1 calc R . .
C245 C 0.7463(2) 0.5683(3) -0.06910(10) 0.0506(13) Uani 1 1 d D . .
H18I H 0.7096 0.5945 -0.0726 0.061 Uiso 1 1 calc R A 1
H18J H 0.7399 0.5269 -0.0806 0.061 Uiso 1 1 calc R A 1
C248 C 1.00795(18) 0.6063(2) -0.03324(10) 0.0387(10) Uani 1 1 d U . .
H24K H 0.9929(6) 0.6485(16) -0.0388(2) 0.046 Uiso 1 1 calc R B 1
H24L H 1.0422(13) 0.5995(3) -0.0418(3) 0.046 Uiso 1 1 calc R B 1
C249 C 1.02222(18) 0.6023(3) -0.00081(10) 0.0439(11) Uani 1 1 d U C .
H18D H 1.0337 0.5564 0.0050 0.053 Uiso 1 1 calc R . .
H18E H 1.0559 0.6318 0.0060 0.053 Uiso 1 1 calc R . .
O7 O 0.97328(11) 0.62132(14) 0.01244(6) 0.0303(6) Uani 1 1 d . C .
O8 O 0.88730(11) 0.60143(14) 0.04805(6) 0.0304(6) Uani 1 1 d . C .
O9 O 0.77088(12) 0.58168(15) 0.02028(6) 0.0331(6) Uani 1 1 d . C .
O10 O 0.75893(13) 0.55262(19) -0.03911(6) 0.0465(8) Uani 1 1 d . C .
C1A C 0.9454(3) 0.5590(4) -0.07417(13) 0.0327(14) Uani 0.667(5) 1 d PD C 1
H1A1 H 0.9330 0.5141 -0.0812 0.039 Uiso 0.667(5) 1 calc PR C 1
H1A2 H 0.9790 0.5721 -0.0840 0.039 Uiso 0.667(5) 1 calc PR C 1
C27A C 0.8967(4) 0.6051(5) -0.0831(2) 0.047(2) Uani 0.667(5) 1 d PDU C 1
H27A H 0.8893 0.6102 -0.1046 0.056 Uiso 0.667(5) 1 calc PR C 1
H27B H 0.9053 0.6492 -0.0740 0.056 Uiso 0.667(5) 1 calc PR C 1
C26A C 0.7953(4) 0.6072(5) -0.07938(18) 0.046(2) Uani 0.667(5) 1 d PDU C 1
H26B H 0.7871 0.6134 -0.1009 0.055 Uiso 0.667(5) 1 calc PR C 1
H26C H 0.7984 0.6514 -0.0700 0.055 Uiso 0.667(5) 1 calc PR C 1
O11A O 0.8457(2) 0.5740(2) -0.07221(10) 0.0399(10) Uani 0.667(5) 1 d PDU C 1
O12A O 0.9648(5) 0.5561(5) -0.0434(3) 0.0327(17) Uani 0.667(5) 1 d P C 1
C1B C 0.9350(7) 0.6142(10) -0.0723(3) 0.051(4) Uani 0.333(5) 1 d PDU C 2
H1B1 H 0.9403(11) 0.659(6) -0.0703(4) 0.061 Uiso 0.333(5) 1 calc PR C 2
H1B2 H 0.957(3) 0.599(2) -0.0859(19) 0.061 Uiso 0.333(5) 1 calc PR C 2
C27B C 0.8749(8) 0.5998(12) -0.0814(5) 0.047(2) Uani 0.333(5) 1 d PDU C 2
H27C H 0.8619 0.6179 -0.1012 0.056 Uiso 0.333(5) 1 calc PR C 2
H27D H 0.8684 0.5514 -0.0819 0.056 Uiso 0.333(5) 1 calc PR C 2
C26B C 0.7800(8) 0.6256(10) -0.0716(4) 0.046(2) Uani 0.333(5) 1 d PDU C 2
H26D H 0.7623 0.6613 -0.0610 0.055 Uiso 0.333(5) 1 calc PR C 2
H26E H 0.7735 0.6381 -0.0926 0.055 Uiso 0.333(5) 1 calc PR C 2
O11B O 0.8448(4) 0.6285(5) -0.0618(2) 0.0399(10) Uani 0.333(5) 1 d PDU C 2
O12B O 0.9543(10) 0.5793(11) -0.0428(5) 0.047(5) Uani 0.333(5) 1 d P C 2
Fe3 Fe 0.140881(19) 0.28303(3) 0.369057(10) 0.01737(11) Uani 1 1 d . D .
K3 K 0.21722(4) 0.53676(4) 0.328112(18) 0.02920(18) Uani 1 1 d . . .
N31 N 0.07236(12) 0.31289(15) 0.34098(6) 0.0201(6) Uani 1 1 d . . .
N32 N 0.17810(12) 0.24491(15) 0.33704(6) 0.0189(6) Uani 1 1 d . . .
N33 N 0.20963(12) 0.25560(15) 0.39691(6) 0.0185(6) Uani 1 1 d . . .
N34 N 0.10405(12) 0.31906(15) 0.40136(6) 0.0194(6) Uani 1 1 d . . .
N35 N 0.07653(15) 0.14648(19) 0.36853(8) 0.0359(8) Uani 1 1 d . . .
N36 N 0.19454(14) 0.42136(18) 0.35682(7) 0.0300(7) Uani 1 1 d . D .
C3A1 C 0.01985(14) 0.33613(19) 0.34737(7) 0.0230(7) Uani 1 1 d . . .
C3A2 C 0.07003(14) 0.31724(19) 0.31114(7) 0.0218(7) Uani 1 1 d . . .
C3A3 C 0.16014(15) 0.25400(18) 0.30768(7) 0.0213(7) Uani 1 1 d . . .
C3A4 C 0.22356(14) 0.19994(18) 0.33962(7) 0.0202(7) Uani 1 1 d . . .
C3A5 C 0.25193(14) 0.20986(19) 0.39263(7) 0.0203(7) Uani 1 1 d . . .
C3A6 C 0.22554(14) 0.28037(18) 0.42481(7) 0.0201(7) Uani 1 1 d . . .
C3A7 C 0.13136(14) 0.33293(18) 0.42901(7) 0.0201(7) Uani 1 1 d . . .
C3A8 C 0.04590(14) 0.33672(19) 0.40053(7) 0.0205(7) Uani 1 1 d . . .
C3B1 C -0.01645(15) 0.3571(2) 0.32082(8) 0.0284(8) Uani 1 1 d . . .
H3BH H -0.0551 0.3747 0.3192 0.034 Uiso 1 1 calc R . .
C3B2 C 0.01487(15) 0.3470(2) 0.29857(8) 0.0285(8) Uani 1 1 d . . .
H3BG H 0.0029 0.3575 0.2785 0.034 Uiso 1 1 calc R . .
C3B3 C 0.19691(15) 0.21530(19) 0.29121(7) 0.0235(7) Uani 1 1 d . . .
H3BC H 0.1947 0.2142 0.2705 0.028 Uiso 1 1 calc R . .
C3B4 C 0.23522(15) 0.18090(19) 0.31084(7) 0.0240(7) Uani 1 1 d . . .
H3BA H 0.2641 0.1503 0.3065 0.029 Uiso 1 1 calc R . .
C3B5 C 0.29441(14) 0.20472(19) 0.41864(7) 0.0225(7) Uani 1 1 d . . .
H3BD H 0.3268 0.1751 0.4217 0.027 Uiso 1 1 calc R . .
C3B6 C 0.27987(14) 0.2497(2) 0.43805(7) 0.0232(7) Uani 1 1 d . . .
H3BF H 0.3013 0.2593 0.4568 0.028 Uiso 1 1 calc R . .
C3B7 C 0.08933(15) 0.35900(19) 0.44636(7) 0.0227(7) Uani 1 1 d . . .
H3BB H 0.0974 0.3736 0.4661 0.027 Uiso 1 1 calc R . .
C3B8 C 0.03626(15) 0.35871(19) 0.42922(7) 0.0238(7) Uani 1 1 d . . .
H3BE H -0.0003 0.3707 0.4349 0.029 Uiso 1 1 calc R . .
C3M1 C 0.11133(14) 0.29031(19) 0.29514(7) 0.0209(7) Uani 1 1 d . . .
C3M2 C 0.25715(14) 0.17970(18) 0.36600(7) 0.0204(7) Uani 1 1 d . . .
C3M3 C 0.19056(14) 0.32053(18) 0.43985(7) 0.0199(7) Uani 1 1 d . . .
C3M4 C 0.00473(14) 0.34292(18) 0.37547(7) 0.0206(7) Uani 1 1 d . . .
C31 C 0.10062(15) 0.1970(2) 0.36996(7) 0.0237(7) Uani 1 1 d . . .
C32 C 0.17641(14) 0.37044(19) 0.36277(7) 0.0213(7) Uani 1 1 d . . .
C33 C 0.09907(15) 0.29587(19) 0.26238(8) 0.0240(7) Uani 1 1 d U . .
C34 C 0.12996(17) 0.3417(2) 0.24807(8) 0.0287(8) Uani 1 1 d U . .
C35 C 0.17640(19) 0.3854(2) 0.26478(10) 0.0384(9) Uani 1 1 d U . .
H35A H 0.1880 0.4196 0.2517 0.058 Uiso 1 1 calc R . .
H35B H 0.2107 0.3585 0.2724 0.058 Uiso 1 1 calc R . .
H35C H 0.1607 0.4066 0.2811 0.058 Uiso 1 1 calc R . .
C36 C 0.11722(19) 0.3473(2) 0.21772(9) 0.0369(9) Uani 1 1 d U . .
H36A H 0.1383 0.3783 0.2078 0.044 Uiso 1 1 calc R . .
C37 C 0.0740(2) 0.3081(2) 0.20167(10) 0.0400(9) Uani 1 1 d U . .
C38 C 0.0601(3) 0.3150(3) 0.16870(12) 0.0598(14) Uani 1 1 d U . .
H38A H 0.0582 0.2709 0.1597 0.090 Uiso 1 1 calc R . .
H38B H 0.0909 0.3411 0.1615 0.090 Uiso 1 1 calc R . .
H38C H 0.0221 0.3373 0.1636 0.090 Uiso 1 1 calc R . .
C39 C 0.0448(2) 0.2627(2) 0.21630(10) 0.0402(9) Uani 1 1 d U . .
H39A H 0.0159 0.2354 0.2054 0.048 Uiso 1 1 calc R . .
C310 C 0.05598(17) 0.2551(2) 0.24637(9) 0.0328(8) Uani 1 1 d U . .
C311 C 0.0236(2) 0.2035(3) 0.26169(12) 0.0537(14) Uani 1 1 d . . .
H31I H 0.0059 0.1708 0.2474 0.081 Uiso 1 1 calc R . .
H31J H -0.0072 0.2251 0.2708 0.081 Uiso 1 1 calc R . .
H31K H 0.0513 0.1813 0.2768 0.081 Uiso 1 1 calc R . .
C312 C 0.30083(14) 0.12454(18) 0.36454(7) 0.0203(7) Uani 1 1 d . . .
C313 C 0.36130(15) 0.13695(19) 0.36562(7) 0.0224(7) Uani 1 1 d . . .
C314 C 0.38701(17) 0.2055(2) 0.36960(10) 0.0344(9) Uani 1 1 d . . .
H31F H 0.3557 0.2384 0.3649 0.052 Uiso 1 1 calc R . .
H31G H 0.4164 0.2115 0.3565 0.052 Uiso 1 1 calc R . .
H31H H 0.4056 0.2113 0.3899 0.052 Uiso 1 1 calc R . .
C315 C 0.39957(15) 0.0841(2) 0.36312(7) 0.0248(8) Uani 1 1 d . . .
H31A H 0.4404 0.0927 0.3642 0.030 Uiso 1 1 calc R . .
C316 C 0.37966(16) 0.0195(2) 0.35905(7) 0.0250(8) Uani 1 1 d . . .
C317 C 0.42197(18) -0.0368(2) 0.35710(9) 0.0345(9) Uani 1 1 d . . .
H31C H 0.4564 -0.0203 0.3492 0.052 Uiso 1 1 calc R . .
H31D H 0.4026 -0.0713 0.3442 0.052 Uiso 1 1 calc R . .
H31E H 0.4343 -0.0553 0.3767 0.052 Uiso 1 1 calc R . .
C318 C 0.31941(16) 0.0080(2) 0.35776(8) 0.0262(8) Uani 1 1 d . . .
H31B H 0.3049 -0.0359 0.3548 0.031 Uiso 1 1 calc R . .
C319 C 0.27980(15) 0.05922(19) 0.36066(7) 0.0238(7) Uani 1 1 d . . .
C320 C 0.21532(17) 0.0438(2) 0.35964(9) 0.0333(9) Uani 1 1 d . . .
H32L H 0.2099 -0.0042 0.3608 0.050 Uiso 1 1 calc R . .
H32M H 0.1934 0.0605 0.3413 0.050 Uiso 1 1 calc R . .
H32N H 0.2008 0.0652 0.3762 0.050 Uiso 1 1 calc R . .
C321 C 0.21546(14) 0.35249(19) 0.46844(7) 0.0224(7) Uani 1 1 d . . .
C322 C 0.22992(14) 0.4199(2) 0.46785(8) 0.0245(8) Uani 1 1 d . . .
C323 C 0.22287(16) 0.4587(2) 0.43953(8) 0.0281(8) Uani 1 1 d . . .
H32E H 0.1818 0.4567 0.4302 0.042 Uiso 1 1 calc R . .
H32F H 0.2482 0.4395 0.4264 0.042 Uiso 1 1 calc R . .
H32G H 0.2341 0.5049 0.4437 0.042 Uiso 1 1 calc R . .
C324 C 0.25136(15) 0.4521(2) 0.49415(8) 0.0290(8) Uani 1 1 d . . .
H32H H 0.2611 0.4978 0.4938 0.035 Uiso 1 1 calc R . .
C325 C 0.25869(15) 0.4183(2) 0.52087(8) 0.0286(8) Uani 1 1 d . . .
C326 C 0.28371(19) 0.4533(3) 0.54894(9) 0.0413(11) Uani 1 1 d . . .
H32I H 0.2609 0.4412 0.5644 0.062 Uiso 1 1 calc R . .
H32J H 0.2817 0.5013 0.5459 0.062 Uiso 1 1 calc R . .
H32K H 0.3247 0.4399 0.5547 0.062 Uiso 1 1 calc R . .
C327 C 0.24269(15) 0.3521(2) 0.52095(8) 0.0276(8) Uani 1 1 d . . .
H32A H 0.2465 0.3291 0.5391 0.033 Uiso 1 1 calc R . .
C328 C 0.22107(14) 0.3179(2) 0.49525(7) 0.0249(8) Uani 1 1 d . . .
C329 C 0.20490(17) 0.2460(2) 0.49692(8) 0.0316(9) Uani 1 1 d . . .
H32B H 0.1987 0.2353 0.5169 0.047 Uiso 1 1 calc R . .
H32C H 0.2367 0.2186 0.4915 0.047 Uiso 1 1 calc R . .
H32D H 0.1687 0.2374 0.4834 0.047 Uiso 1 1 calc R . .
C330 C -0.05716(14) 0.36200(19) 0.37855(7) 0.0216(7) Uani 1 1 d . . .
C331 C -0.07446(16) 0.4287(2) 0.37884(9) 0.0294(8) Uani 1 1 d . . .
C332 C -0.0311(2) 0.4840(2) 0.37740(13) 0.0496(12) Uani 1 1 d . . .
H33I H 0.0000 0.4691 0.3665 0.074 Uiso 1 1 calc R . .
H33J H -0.0137 0.4967 0.3973 0.074 Uiso 1 1 calc R . .
H33K H -0.0513 0.5222 0.3674 0.074 Uiso 1 1 calc R . .
C333 C -0.13318(17) 0.4436(2) 0.38124(9) 0.0341(9) Uani 1 1 d . . .
H33E H -0.1451 0.4886 0.3814 0.041 Uiso 1 1 calc R . .
C334 C -0.17393(15) 0.3946(2) 0.38345(8) 0.0300(9) Uani 1 1 d . . .
C335 C -0.23669(18) 0.4124(3) 0.38718(12) 0.0478(12) Uani 1 1 d . . .
H33F H -0.2460 0.4569 0.3794 0.072 Uiso 1 1 calc R . .
H33G H -0.2406 0.4113 0.4080 0.072 Uiso 1 1 calc R . .
H33H H -0.2639 0.3804 0.3765 0.072 Uiso 1 1 calc R . .
C336 C -0.15623(15) 0.3290(2) 0.38334(7) 0.0255(8) Uani 1 1 d . . .
H33A H -0.1841 0.2950 0.3848 0.031 Uiso 1 1 calc R . .
C337 C -0.09828(14) 0.31195(19) 0.38111(7) 0.0220(7) Uani 1 1 d . . .
C338 C -0.08014(17) 0.2399(2) 0.38292(10) 0.0343(9) Uani 1 1 d . . .
H33B H -0.1153 0.2119 0.3802 0.051 Uiso 1 1 calc R . .
H33C H -0.0572 0.2310 0.4022 0.051 Uiso 1 1 calc R . .
H33D H -0.0561 0.2302 0.3676 0.051 Uiso 1 1 calc R . .
O13 O 0.22199(14) 0.59702(18) 0.38183(7) 0.0281(7) Uani 0.80 1 d PD D 1
O14 O 0.11388(14) 0.58211(19) 0.34595(7) 0.0323(8) Uani 0.80 1 d PD D 1
O15 O 0.12249(18) 0.5619(3) 0.28785(10) 0.0441(11) Uani 0.80 1 d PD D 1
O17 O 0.32271(17) 0.52209(19) 0.30399(9) 0.0402(9) Uani 0.80 1 d PD D 1
O18 O 0.31624(14) 0.60646(18) 0.35228(8) 0.0264(7) Uani 0.80 1 d PD D 1
C339 C 0.1675(2) 0.6125(3) 0.39205(12) 0.0311(12) Uani 0.80 1 d PD D 1
H33L H 0.1567 0.6592 0.3876 0.037 Uiso 0.80 1 calc PR D 1
H33M H 0.1715 0.6059 0.4135 0.037 Uiso 0.80 1 calc PR D 1
C340 C 0.1213(2) 0.5674(3) 0.37681(11) 0.0321(11) Uani 0.80 1 d PD D 1
H34A H 0.1334 0.5206 0.3802 0.039 Uiso 0.80 1 calc PR D 1
H34B H 0.0838 0.5743 0.3845 0.039 Uiso 0.80 1 calc PR D 1
C341 C 0.0740(4) 0.5376(7) 0.3293(2) 0.040(2) Uani 0.80 1 d PD D 1
H34C H 0.0357 0.5378 0.3365 0.048 Uiso 0.80 1 calc PR D 1
H34D H 0.0899 0.4920 0.3307 0.048 Uiso 0.80 1 calc PR D 1
C342 C 0.0668(2) 0.5615(4) 0.29776(12) 0.0454(15) Uani 0.80 1 d PD D 1
H34E H 0.0395 0.5318 0.2852 0.054 Uiso 0.80 1 calc PR D 1
H34F H 0.0499 0.6067 0.2964 0.054 Uiso 0.80 1 calc PR D 1
C343 C 0.1194(3) 0.5754(5) 0.25800(15) 0.056(2) Uani 0.80 1 d PD D 1
H34G H 0.0943 0.6147 0.2529 0.067 Uiso 0.80 1 calc PR D 1
H34H H 0.1013 0.5374 0.2465 0.067 Uiso 0.80 1 calc PR D 1
C344 C 0.1801(4) 0.5882(4) 0.25007(16) 0.0528(19) Uani 0.80 1 d PD D 1
C2A C 0.2796(5) 0.5444(6) 0.25491(17) 0.046(2) Uani 0.668(11) 1 d PD D 1
H2A1 H 0.2951 0.5903 0.2562 0.055 Uiso 0.668(11) 1 calc PR D 1
H2A2 H 0.2774 0.5290 0.2344 0.055 Uiso 0.668(11) 1 calc PR D 1
O16A O 0.22173(19) 0.5421(2) 0.26410(10) 0.0371(16) Uani 0.668(11) 1 d PD D 1
C2B C 0.275(3) 0.552(3) 0.2612(11) 0.046(2) Uani 0.132(11) 1 d PD D 3
H2B1 H 0.2586 0.5293 0.2428 0.055 Uiso 0.132(11) 1 calc PR D 3
H2B2 H 0.3025 0.5852 0.2551 0.055 Uiso 0.132(11) 1 calc PR D 3
O16B O 0.2154(11) 0.6037(14) 0.2661(6) 0.048(9) Uani 0.132(11) 1 d PDU D 3
C345 C 0.3180(3) 0.5003(4) 0.27489(14) 0.0511(16) Uani 0.80 1 d PD D 1
C346 C 0.3571(3) 0.5797(3) 0.30965(14) 0.0311(14) Uani 0.80 1 d PD D 1
H34M H 0.3357 0.6184 0.3002 0.037 Uiso 0.80 1 calc PR D 1
H34N H 0.3944 0.5747 0.3016 0.037 Uiso 0.80 1 calc PR D 1
C347 C 0.3697(2) 0.5901(3) 0.34200(11) 0.0361(12) Uani 0.80 1 d PD D 1
H34O H 0.3866 0.5492 0.3517 0.043 Uiso 0.80 1 calc PR D 1
H34P H 0.3986 0.6264 0.3466 0.043 Uiso 0.80 1 calc PR D 1
C348 C 0.3233(2) 0.6195(3) 0.38310(12) 0.0310(12) Uani 0.80 1 d PD D 1
H34Q H 0.3548 0.6527 0.3884 0.037 Uiso 0.80 1 calc PR D 1
H34R H 0.3346 0.5783 0.3942 0.037 Uiso 0.80 1 calc PR D 1
C349 C 0.2669(3) 0.6448(5) 0.39042(18) 0.0325(15) Uani 0.80 1 d PD D 1
H34S H 0.2704 0.6531 0.4117 0.039 Uiso 0.80 1 calc PR D 1
H34T H 0.2567 0.6872 0.3801 0.039 Uiso 0.80 1 calc PR D 1
O19 O 0.1557(6) 0.6176(8) 0.3634(3) 0.035(3) Uani 0.20 1 d PD D 2
O20 O 0.0882(11) 0.5292(17) 0.3241(7) 0.041(7) Uani 0.20 1 d PD D 2
O21 O 0.1320(10) 0.5493(11) 0.2725(6) 0.058(5) Uani 0.20 1 d PD D 2
O22 O 0.2536(7) 0.5780(9) 0.2773(4) 0.043(4) Uani 0.20 1 d PDU D 2
O23 O 0.3263(7) 0.5352(9) 0.3270(3) 0.044(4) Uani 0.20 1 d PD D 2
O24 O 0.2774(6) 0.5958(9) 0.3723(3) 0.043(4) Uani 0.20 1 d PD D 2
C350 C 0.0985(11) 0.5939(16) 0.3677(6) 0.050(6) Uani 0.20 1 d PDU D 2
H35D H 0.0785 0.6266 0.3788 0.060 Uiso 0.20 1 calc PR D 2
H35E H 0.1018 0.5514 0.3785 0.060 Uiso 0.20 1 calc PR D 2
C351 C 0.0652(11) 0.5846(13) 0.3375(5) 0.044(5) Uani 0.20 1 d PDU D 2
H35F H 0.0231 0.5774 0.3387 0.053 Uiso 0.20 1 calc PR D 2
H35G H 0.0688 0.6249 0.3257 0.053 Uiso 0.20 1 calc PR D 2
C352 C 0.0593(13) 0.5070(17) 0.2972(6) 0.062(7) Uani 0.20 1 d PDU D 2
H35H H 0.0164 0.5062 0.2974 0.075 Uiso 0.20 1 calc PR D 2
H35I H 0.0722 0.4614 0.2934 0.075 Uiso 0.20 1 calc PR D 2
C353 C 0.0727(11) 0.5505(15) 0.2746(6) 0.056(7) Uani 0.20 1 d PDU D 2
H35J H 0.0499 0.5370 0.2557 0.068 Uiso 0.20 1 calc PR D 2
H35K H 0.0609 0.5962 0.2789 0.068 Uiso 0.20 1 calc PR D 2
C354 C 0.1541(14) 0.5986(14) 0.2557(6) 0.039(6) Uani 0.20 1 d PDU D 2
H35L H 0.1561 0.6414 0.2663 0.046 Uiso 0.20 1 calc PR D 2
H35M H 0.1275 0.6042 0.2370 0.046 Uiso 0.20 1 calc PR D 2
C355 C 0.2133(13) 0.5801(18) 0.2498(6) 0.0528(19) Uani 0.20 1 d PD D 2
H35N H 0.2118 0.5361 0.2403 0.063 Uiso 0.20 1 calc PR D 2
H35O H 0.2272 0.6129 0.2365 0.063 Uiso 0.20 1 calc PR D 2
C356 C 0.3079(10) 0.5527(16) 0.2747(6) 0.0511(16) Uani 0.20 1 d PD D 2
H35P H 0.3234 0.5753 0.2585 0.061 Uiso 0.20 1 calc PR D 2
H35Q H 0.3039 0.5050 0.2699 0.061 Uiso 0.20 1 calc PR D 2
C357 C 0.3519(14) 0.5612(18) 0.3032(6) 0.0311(14) Uani 0.20 1 d PD D 2
H35R H 0.3889 0.5373 0.3015 0.037 Uiso 0.20 1 calc PR D 2
H35S H 0.3613 0.6087 0.3066 0.037 Uiso 0.20 1 calc PR D 2
C358 C 0.3604(10) 0.5463(11) 0.3532(5) 0.040(5) Uani 0.20 1 d PD D 2
H35T H 0.399(7) 0.556(2) 0.3501(7) 0.048 Uiso 0.20 1 calc PR D 2
H35U H 0.3617(10) 0.507(7) 0.365(2) 0.048 Uiso 0.20 1 calc PR D 2
C359 C 0.3363(11) 0.6044(13) 0.3699(7) 0.043(6) Uani 0.20 1 d PD D 2
H35V H 0.3594 0.6077 0.3898 0.052 Uiso 0.20 1 calc PR D 2
H35W H 0.3412 0.6464 0.3595 0.052 Uiso 0.20 1 calc PR D 2
C360 C 0.2524(14) 0.650(2) 0.3865(9) 0.0325(15) Uani 0.20 1 d PD D 2
H36B H 0.2503 0.6904 0.3741 0.039 Uiso 0.20 1 calc PR D 2
H36C H 0.2765 0.6602 0.4056 0.039 Uiso 0.20 1 calc PR D 2
C361 C 0.1903(13) 0.6276(18) 0.3909(6) 0.052(8) Uani 0.20 1 d PDU D 2
H36D H 0.1929 0.5858 0.4023 0.062 Uiso 0.20 1 calc PR D 2
H36E H 0.1719 0.6617 0.4020 0.062 Uiso 0.20 1 calc PR D 2
O26 O 0.73692(18) 0.96437(18) 0.35327(8) 0.0735(18) Uani 0.70 1 d PG . .
C45 C 0.69771(16) 0.91361(19) 0.36036(7) 0.0183(9) Uani 0.70 1 d PGU . .
H42C H 0.6566 0.9296 0.3574 0.022 Uiso 0.70 1 calc PR . .
H42D H 0.7084 0.8990 0.3809 0.022 Uiso 0.70 1 calc PR . .
C46 C 0.7056(2) 0.85776(15) 0.33934(10) 0.0574(19) Uani 0.70 1 d PGU . .
H42K H 0.6688 0.8320 0.3344 0.069 Uiso 0.70 1 calc PR . .
H42L H 0.7376 0.8276 0.3478 0.069 Uiso 0.70 1 calc PR . .
C47 C 0.7212(2) 0.8933(2) 0.31239(8) 0.0494(17) Uani 0.70 1 d PGU . .
H42M H 0.7581 0.8755 0.3068 0.059 Uiso 0.70 1 calc PR . .
H42N H 0.6894 0.8886 0.2956 0.059 Uiso 0.70 1 calc PR . .
C48 C 0.7287(2) 0.9654(2) 0.32177(8) 0.0429(15) Uani 0.70 1 d PGU . .
H43J H 0.7633 0.9852 0.3146 0.052 Uiso 0.70 1 calc PR . .
H43K H 0.6934 0.9915 0.3140 0.052 Uiso 0.70 1 calc PR . .
O27 O 0.48460(14) 0.58858(17) 0.04256(7) 0.0439(8) Uani 1 1 d . . .
C49 C 0.4971(3) 0.6491(3) 0.05784(11) 0.0570(14) Uani 1 1 d . . .
H42A H 0.5221 0.6410 0.0769 0.068 Uiso 1 1 calc R . .
H42B H 0.4603 0.6706 0.0615 0.068 Uiso 1 1 calc R . .
C50 C 0.5292(3) 0.6928(3) 0.03848(11) 0.0495(12) Uani 1 1 d . . .
H42E H 0.5013 0.7187 0.0245 0.059 Uiso 1 1 calc R . .
H42F H 0.5566 0.7236 0.0503 0.059 Uiso 1 1 calc R . .
C51 C 0.5621(2) 0.6426(2) 0.02275(10) 0.0424(11) Uani 1 1 d . . .
H42G H 0.5995 0.6293 0.0348 0.051 Uiso 1 1 calc R . .
H42H H 0.5703 0.6599 0.0037 0.051 Uiso 1 1 calc R . .
C52 C 0.51842(19) 0.5854(2) 0.01870(9) 0.0376(10) Uani 1 1 d . . .
H42I H 0.4923 0.5896 -0.0003 0.045 Uiso 1 1 calc R . .
H42J H 0.5395 0.5426 0.0190 0.045 Uiso 1 1 calc R . .
O28 O 0.1874(3) 0.8248(4) 0.19494(14) 0.089(2) Uani 0.70 1 d P . .
C53 C 0.1752(4) 0.8405(4) 0.22664(14) 0.059(2) Uani 0.70 1 d PU . .
H43M H 0.2091 0.8635 0.2382 0.071 Uiso 0.70 1 calc PR . .
H43G H 0.1396 0.8682 0.2263 0.071 Uiso 0.70 1 calc PR . .
C54 C 0.1667(5) 0.7741(4) 0.23863(17) 0.065(2) Uani 0.70 1 d PU . .
H43E H 0.1980 0.7647 0.2552 0.078 Uiso 0.70 1 calc PR . .
H43F H 0.1283 0.7720 0.2459 0.078 Uiso 0.70 1 calc PR . .
C55 C 0.1684(4) 0.7278(3) 0.21660(15) 0.063(2) Uani 0.70 1 d PU . .
H55A H 0.2074 0.7061 0.2190 0.076 Uiso 0.70 1 calc PR . .
H55B H 0.1382 0.6933 0.2177 0.076 Uiso 0.70 1 calc PR . .
C56 C 0.1580(3) 0.7590(4) 0.19000(16) 0.0503(18) Uani 0.70 1 d PU . .
H43H H 0.1152 0.7644 0.1836 0.060 Uiso 0.70 1 calc PR . .
H43I H 0.1749 0.7334 0.1750 0.060 Uiso 0.70 1 calc PR . .
O30 O 0.8254(3) 0.7145(3) 0.35787(13) 0.0807(17) Uani 0.80 1 d P . .
C61 C 0.8563(2) 0.6506(3) 0.36528(11) 0.0351(12) Uani 0.80 1 d PU . .
H61A H 0.8984 0.6539 0.3632 0.042 Uiso 0.80 1 calc PR . .
H61B H 0.8381 0.6143 0.3526 0.042 Uiso 0.80 1 calc PR . .
C62 C 0.8484(3) 0.6389(3) 0.39759(13) 0.0462(14) Uani 0.80 1 d PU . .
H62A H 0.8137 0.6109 0.3990 0.055 Uiso 0.80 1 calc PR . .
H62B H 0.8837 0.6179 0.4087 0.055 Uiso 0.80 1 calc PR . .
C63 C 0.8400(3) 0.7078(3) 0.40819(13) 0.0500(15) Uani 0.80 1 d PU . .
H63A H 0.8027 0.7109 0.4164 0.060 Uiso 0.80 1 calc PR . .
H63B H 0.8728 0.7199 0.4237 0.060 Uiso 0.80 1 calc PR . .
C64 C 0.8387(2) 0.7516(3) 0.38344(10) 0.0321(11) Uani 0.80 1 d PU . .
H64A H 0.8085 0.7864 0.3841 0.039 Uiso 0.80 1 calc PR . .
H64B H 0.8773 0.7735 0.3839 0.039 Uiso 0.80 1 calc PR . .
O25 O 0.43252(12) 0.48440(15) 0.47400(6) 0.0350(7) Uani 1 1 d . . .
C41 C 0.38232(16) 0.5037(2) 0.45319(9) 0.0304(8) Uani 1 1 d . . .
H24M H 0.3474 0.4768 0.4557 0.037 Uiso 1 1 calc R . .
H24N H 0.3905 0.4984 0.4329 0.037 Uiso 1 1 calc R . .
C42 C 0.37266(19) 0.5758(2) 0.46004(9) 0.0345(9) Uani 1 1 d . . .
H24I H 0.3306 0.5877 0.4554 0.041 Uiso 1 1 calc R . .
H24J H 0.3957 0.6051 0.4488 0.041 Uiso 1 1 calc R . .
C43 C 0.3943(2) 0.5813(2) 0.49307(9) 0.0397(10) Uani 1 1 d . . .
H24C H 0.4237 0.6171 0.4973 0.048 Uiso 1 1 calc R . .
H24D H 0.3612 0.5901 0.5040 0.048 Uiso 1 1 calc R . .
C44 C 0.42174(19) 0.5137(2) 0.50120(9) 0.0384(10) Uani 1 1 d . . .
H24A H 0.4590 0.5188 0.5148 0.046 Uiso 1 1 calc R . .
H24B H 0.3946 0.4858 0.5107 0.046 Uiso 1 1 calc R . .
O29A O 0.8970(3) 0.0149(3) 0.37123(11) 0.0714(18) Uani 0.45 1 d PGU E 1
C57A C 0.9026(3) -0.0345(2) 0.34954(12) 0.060(2) Uani 0.45 1 d PGU E 1
H57A H 0.8672 -0.0629 0.3458 0.073 Uiso 0.45 1 calc PR E 1
H57B H 0.9378 -0.0625 0.3551 0.073 Uiso 0.45 1 calc PR E 1
C58A C 0.9091(2) 0.0121(2) 0.32200(9) 0.0528(18) Uani 0.45 1 d PGU E 1
H58A H 0.9378 -0.0071 0.3104 0.063 Uiso 0.45 1 calc PR E 1
H58B H 0.8708 0.0167 0.3092 0.063 Uiso 0.45 1 calc PR E 1
C59A C 0.9304(2) 0.0796(2) 0.33441(11) 0.059(2) Uani 0.45 1 d PGU E 1
H59A H 0.9018 0.1151 0.3277 0.070 Uiso 0.45 1 calc PR E 1
H59B H 0.9691 0.0912 0.3289 0.070 Uiso 0.45 1 calc PR E 1
C60A C 0.9353(3) 0.0672(3) 0.37075(10) 0.069(3) Uani 0.45 1 d PGU E 1
H60A H 0.9757 0.0552 0.3796 0.082 Uiso 0.45 1 calc PR E 1
H60B H 0.9223 0.1066 0.3808 0.082 Uiso 0.45 1 calc PR E 1
O29B O 0.9450(3) 0.0654(3) 0.30736(11) 0.0714(18) Uani 0.45 1 d PGU E 2
C57B C 0.9251(3) 0.0033(2) 0.31779(10) 0.060(2) Uani 0.45 1 d PGU E 2
H57C H 0.9528 -0.0321 0.3141 0.073 Uiso 0.45 1 calc PR E 2
H57D H 0.8862 -0.0076 0.3065 0.073 Uiso 0.45 1 calc PR E 2
C58B C 0.9199(2) 0.0039(2) 0.35012(9) 0.0528(18) Uani 0.45 1 d PGU E 2
H58C H 0.9446 -0.0312 0.3607 0.063 Uiso 0.45 1 calc PR E 2
H58D H 0.8787 -0.0026 0.3532 0.063 Uiso 0.45 1 calc PR E 2
C59B C 0.9420(3) 0.0728(3) 0.36030(10) 0.059(2) Uani 0.45 1 d PGU E 2
H59C H 0.9129 0.0959 0.3705 0.070 Uiso 0.45 1 calc PR E 2
H59D H 0.9797 0.0698 0.3737 0.070 Uiso 0.45 1 calc PR E 2
C60B C 0.9500(3) 0.1086(2) 0.33225(13) 0.069(3) Uani 0.45 1 d PGU E 2
H60C H 0.9200 0.1440 0.3284 0.082 Uiso 0.45 1 calc PR E 2
H60D H 0.9891 0.1300 0.3349 0.082 Uiso 0.45 1 calc PR E 2
O31 O 0.7666(2) 0.1084(3) -0.02445(10) 0.0414(12) Uani 0.60 1 d PD . .
H311 H 0.7707 0.1067 -0.0385 0.050 Uiso 0.60 1 d PD . .
H312 H 0.7454 0.1146 -0.0165 0.050 Uiso 0.60 1 d PD . .
O32 O 0.5682(7) 0.8663(6) 0.3511(3) 0.063(4) Uani 0.30 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 Fe1 N13 91.76(13) . . ?
C11 Fe1 N14 87.92(13) . . ?
N13 Fe1 N14 89.44(11) . . ?
C11 Fe1 N11 89.33(13) . . ?
N13 Fe1 N11 178.91(13) . . ?
N14 Fe1 N11 90.48(11) . . ?
C11 Fe1 N12 90.23(13) . . ?
N13 Fe1 N12 89.72(11) . . ?
N14 Fe1 N12 177.95(12) . . ?
N11 Fe1 N12 90.39(11) . . ?
C11 Fe1 C12 173.06(13) . . ?
N13 Fe1 C12 95.13(13) . . ?
N14 Fe1 C12 91.32(13) . . ?
N11 Fe1 C12 83.78(12) . . ?
N12 Fe1 C12 90.62(13) . . ?
O4 K1 O1 167.55(10) . . ?
O4 K1 O2 115.89(8) . . ?
O1 K1 O2 60.57(8) . . ?
O4 K1 O6 113.70(8) . . ?
O1 K1 O6 62.48(7) . . ?
O2 K1 O6 116.96(8) . . ?
O4 K1 N16 98.36(9) . . ?
O1 K1 N16 92.10(9) . . ?
O2 K1 N16 130.07(9) . . ?
O6 K1 N16 75.35(9) . . ?
O4 K1 O3 57.87(8) . . ?
O1 K1 O3 120.05(8) . . ?
O2 K1 O3 59.48(7) . . ?
O6 K1 O3 155.20(8) . . ?
N16 K1 O3 127.11(9) . . ?
O4 K1 O5 54.74(8) . . ?
O1 K1 O5 119.84(8) . . ?
O2 K1 O5 143.23(8) . . ?
O6 K1 O5 58.97(7) . . ?
N16 K1 O5 85.99(8) . . ?
O3 K1 O5 107.70(8) . . ?
C1A1 N11 C1A2 106.7(3) . . ?
C1A1 N11 Fe1 126.2(2) . . ?
C1A2 N11 Fe1 126.6(2) . . ?
C1A4 N12 C1A3 106.1(3) . . ?
C1A4 N12 Fe1 127.6(2) . . ?
C1A3 N12 Fe1 126.2(2) . . ?
C1A5 N13 C1A6 106.3(3) . . ?
C1A5 N13 Fe1 126.9(2) . . ?
C1A6 N13 Fe1 126.8(2) . . ?
C1A7 N14 C1A8 106.2(3) . . ?
C1A7 N14 Fe1 127.1(2) . . ?
C1A8 N14 Fe1 126.5(2) . . ?
C12 N16 K1 172.2(3) . . ?
N11 C1A1 C1M4 125.2(3) . . ?
N11 C1A1 C1B1 109.7(3) . . ?
C1M4 C1A1 C1B1 124.8(3) . . ?
N11 C1A2 C1M1 125.8(3) . . ?
N11 C1A2 C1B2 109.6(3) . . ?
C1M1 C1A2 C1B2 124.5(3) . . ?
N12 C1A3 C1M1 125.6(3) . . ?
N12 C1A3 C1B3 110.0(3) . . ?
C1M1 C1A3 C1B3 124.0(3) . . ?
N12 C1A4 C1M2 125.3(3) . . ?
N12 C1A4 C1B4 110.2(3) . . ?
C1M2 C1A4 C1B4 124.4(3) . . ?
N13 C1A5 C1M2 126.1(3) . . ?
N13 C1A5 C1B5 109.6(3) . . ?
C1M2 C1A5 C1B5 123.5(3) . . ?
N13 C1A6 C1M3 126.4(3) . . ?
N13 C1A6 C1B6 109.6(3) . . ?
C1M3 C1A6 C1B6 123.9(3) . . ?
N14 C1A7 C1M3 125.6(3) . . ?
N14 C1A7 C1B7 110.2(3) . . ?
C1M3 C1A7 C1B7 124.1(3) . . ?
N14 C1A8 C1M4 125.8(3) . . ?
N14 C1A8 C1B8 109.9(3) . . ?
C1M4 C1A8 C1B8 124.1(3) . . ?
C1B2 C1B1 C1A1 107.1(3) . . ?
C1B2 C1B1 H1BA 126.5 . . ?
C1A1 C1B1 H1BA 126.5 . . ?
C1B1 C1B2 C1A2 106.9(3) . . ?
C1B1 C1B2 H1BF 126.6 . . ?
C1A2 C1B2 H1BF 126.6 . . ?
C1B4 C1B3 C1A3 107.4(3) . . ?
C1B4 C1B3 H1BE 126.3 . . ?
C1A3 C1B3 H1BE 126.3 . . ?
C1B3 C1B4 C1A4 106.3(3) . . ?
C1B3 C1B4 H1BD 126.8 . . ?
C1A4 C1B4 H1BD 126.8 . . ?
C1B6 C1B5 C1A5 107.3(3) . . ?
C1B6 C1B5 H1BG 126.3 . . ?
C1A5 C1B5 H1BG 126.3 . . ?
C1B5 C1B6 C1A6 107.1(3) . . ?
C1B5 C1B6 H1BH 126.5 . . ?
C1A6 C1B6 H1BH 126.5 . . ?
C1B8 C1B7 C1A7 106.8(3) . . ?
C1B8 C1B7 H1BC 126.6 . . ?
C1A7 C1B7 H1BC 126.6 . . ?
C1B7 C1B8 C1A8 106.9(3) . . ?
C1B7 C1B8 H1BB 126.6 . . ?
C1A8 C1B8 H1BB 126.6 . . ?
C1A3 C1M1 C1A2 123.1(3) . . ?
C1A3 C1M1 C13 119.3(3) . . ?
C1A2 C1M1 C13 117.6(3) . . ?
C1A5 C1M2 C1A4 122.4(3) . . ?
C1A5 C1M2 C112 118.5(3) . . ?
C1A4 C1M2 C112 118.8(3) . . ?
C1A6 C1M3 C1A7 121.6(3) . . ?
C1A6 C1M3 C121 118.1(3) . . ?
C1A7 C1M3 C121 120.3(3) . . ?
C1A8 C1M4 C1A1 123.2(3) . . ?
C1A8 C1M4 C130 118.3(3) . . ?
C1A1 C1M4 C130 118.4(3) . . ?
N15 C11 Fe1 176.4(3) . . ?
N16 C12 Fe1 172.2(3) . . ?
C14 C13 C110 120.4(3) . . ?
C14 C13 C1M1 121.2(3) . . ?
C110 C13 C1M1 118.5(3) . . ?
C13 C14 C16 119.0(4) . . ?
C13 C14 C15 121.8(3) . . ?
C16 C14 C15 119.1(4) . . ?
C14 C15 H15I 109.5 . . ?
C14 C15 H15J 109.5 . . ?
H15I C15 H15J 109.5 . . ?
C14 C15 H15K 109.5 . . ?
H15I C15 H15K 109.5 . . ?
H15J C15 H15K 109.5 . . ?
C17 C16 C14 121.7(4) . . ?
C17 C16 H16A 119.1 . . ?
C14 C16 H16A 119.1 . . ?
C16 C17 C19 118.4(3) . . ?
C16 C17 C18 120.7(4) . . ?
C19 C17 C18 120.9(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 C110 122.1(4) . . ?
C17 C19 H19A 119.0 . . ?
C110 C19 H19A 119.0 . . ?
C19 C110 C13 118.4(4) . . ?
C19 C110 C111 120.9(3) . . ?
C13 C110 C111 120.7(3) . . ?
C110 C111 H11C 109.5 . . ?
C110 C111 H11D 109.5 . . ?
H11C C111 H11D 109.5 . . ?
C110 C111 H11E 109.5 . . ?
H11C C111 H11E 109.5 . . ?
H11D C111 H11E 109.5 . . ?
C113 C112 C119 120.0(3) . . ?
C113 C112 C1M2 119.5(3) . . ?
C119 C112 C1M2 120.4(3) . . ?
C112 C113 C115 118.9(3) . . ?
C112 C113 C114 121.3(3) . . ?
C115 C113 C114 119.8(3) . . ?
C113 C114 H11F 109.5 . . ?
C113 C114 H11G 109.5 . . ?
H11F C114 H11G 109.5 . . ?
C113 C114 H11H 109.5 . . ?
H11F C114 H11H 109.5 . . ?
H11G C114 H11H 109.5 . . ?
C116 C115 C113 121.5(4) . . ?
C116 C115 H11A 119.3 . . ?
C113 C115 H11A 119.3 . . ?
C118 C116 C115 118.5(3) . . ?
C118 C116 C117 120.8(4) . . ?
C115 C116 C117 120.7(4) . . ?
C116 C117 H11I 109.5 . . ?
C116 C117 H11J 109.5 . . ?
H11I C117 H11J 109.5 . . ?
C116 C117 H11K 109.5 . . ?
H11I C117 H11K 109.5 . . ?
H11J C117 H11K 109.5 . . ?
C116 C118 C119 121.8(3) . . ?
C116 C118 H11B 119.1 . . ?
C119 C118 H11B 119.1 . . ?
C118 C119 C112 119.2(3) . . ?
C118 C119 C120 120.3(3) . . ?
C112 C119 C120 120.4(3) . . ?
C119 C120 H12C 109.5 . . ?
C119 C120 H12D 109.5 . . ?
H12C C120 H12D 109.5 . . ?
C119 C120 H12E 109.5 . . ?
H12C C120 H12E 109.5 . . ?
H12D C120 H12E 109.5 . . ?
C128 C121 C122 119.3(3) . . ?
C128 C121 C1M3 117.8(3) . . ?
C122 C121 C1M3 122.9(3) . . ?
C124 C122 C121 119.0(3) . . ?
C124 C122 C123 119.8(3) . . ?
C121 C122 C123 121.1(3) . . ?
C122 C123 H12I 109.5 . . ?
C122 C123 H12J 109.5 . . ?
H12I C123 H12J 109.5 . . ?
C122 C123 H12K 109.5 . . ?
H12I C123 H12K 109.5 . . ?
H12J C123 H12K 109.5 . . ?
C125 C124 C122 122.3(3) . . ?
C125 C124 H12B 118.8 . . ?
C122 C124 H12B 118.8 . . ?
C124 C125 C127 118.0(3) . . ?
C124 C125 C126 121.6(4) . . ?
C127 C125 C126 120.4(4) . . ?
C125 C126 H12L 109.5 . . ?
C125 C126 H12M 109.5 . . ?
H12L C126 H12M 109.5 . . ?
C125 C126 H12N 109.5 . . ?
H12L C126 H12N 109.5 . . ?
H12M C126 H12N 109.5 . . ?
C125 C127 C128 122.1(4) . . ?
C125 C127 H12A 118.9 . . ?
C128 C127 H12A 118.9 . . ?
C127 C128 C121 119.3(3) . . ?
C127 C128 C129 119.9(3) . . ?
C121 C128 C129 120.8(3) . . ?
C128 C129 H12F 109.5 . . ?
C128 C129 H12G 109.5 . . ?
H12F C129 H12G 109.5 . . ?
C128 C129 H12H 109.5 . . ?
H12F C129 H12H 109.5 . . ?
H12G C129 H12H 109.5 . . ?
C131 C130 C137 120.3(3) . . ?
C131 C130 C1M4 119.2(3) . . ?
C137 C130 C1M4 120.5(3) . . ?
C130 C131 C133 119.4(3) . . ?
C130 C131 C132 120.9(3) . . ?
C133 C131 C132 119.7(3) . . ?
C131 C132 H13F 109.5 . . ?
C131 C132 H13G 109.5 . . ?
H13F C132 H13G 109.5 . . ?
C131 C132 H13H 109.5 . . ?
H13F C132 H13H 109.5 . . ?
H13G C132 H13H 109.5 . . ?
C134 C133 C131 121.1(3) . . ?
C134 C133 H13A 119.5 . . ?
C131 C133 H13A 119.5 . . ?
C133 C134 C136 118.6(3) . . ?
C133 C134 C135 120.7(4) . . ?
C136 C134 C135 120.7(3) . . ?
C134 C135 H13C 109.5 . . ?
C134 C135 H13D 109.5 . . ?
H13C C135 H13D 109.5 . . ?
C134 C135 H13E 109.5 . . ?
H13C C135 H13E 109.5 . . ?
H13D C135 H13E 109.5 . . ?
C137 C136 C134 122.1(3) . . ?
C137 C136 H13B 119.0 . . ?
C134 C136 H13B 119.0 . . ?
C136 C137 C130 118.5(3) . . ?
C136 C137 C138 119.9(3) . . ?
C130 C137 C138 121.6(3) . . ?
C137 C138 H13I 109.5 . . ?
C137 C138 H13J 109.5 . . ?
H13I C138 H13J 109.5 . . ?
C137 C138 H13K 109.5 . . ?
H13I C138 H13K 109.5 . . ?
H13J C138 H13K 109.5 . . ?
O5 C139 C140 114.4(3) . . ?
O5 C139 H13L 108.7 . . ?
C140 C139 H13L 108.7 . . ?
O5 C139 H13M 108.7 . . ?
C140 C139 H13M 108.7 . . ?
H13L C139 H13M 107.6 . . ?
O6 C140 C139 108.0(3) . . ?
O6 C140 H14A 110.1 . . ?
C139 C140 H14A 110.1 . . ?
O6 C140 H14B 110.1 . . ?
C139 C140 H14B 110.1 . . ?
H14A C140 H14B 108.4 . . ?
O6 C141 C142 108.3(3) . . ?
O6 C141 H43C 110.0 . . ?
C142 C141 H43C 110.0 . . ?
O6 C141 H43D 110.0 . . ?
C142 C141 H43D 110.0 . . ?
H43C C141 H43D 108.4 . . ?
O1 C142 C141 108.2(3) . . ?
O1 C142 H70A 110.1 . . ?
C141 C142 H70A 110.1 . . ?
O1 C142 H70B 110.1 . . ?
C141 C142 H70B 110.1 . . ?
H70A C142 H70B 108.4 . . ?
O1 C143 C144 108.8(3) . . ?
O1 C143 H43A 109.9 . . ?
C144 C143 H43A 109.9 . . ?
O1 C143 H43B 109.9 . . ?
C144 C143 H43B 109.9 . . ?
H43A C143 H43B 108.3 . . ?
O2 C144 C143 107.9(3) . . ?
O2 C144 H93A 110.1 . . ?
C143 C144 H93A 110.1 . . ?
O2 C144 H93B 110.1 . . ?
C143 C144 H93B 110.1 . . ?
H93A C144 H93B 108.4 . . ?
O2 C145 C146 107.6(3) . . ?
O2 C145 H15E 110.2 . . ?
C146 C145 H15E 110.2 . . ?
O2 C145 H15F 110.2 . . ?
C146 C145 H15F 110.2 . . ?
H15E C145 H15F 108.5 . . ?
O3 C146 C145 109.4(3) . . ?
O3 C146 H15C 109.8 . . ?
C145 C146 H15C 109.8 . . ?
O3 C146 H15D 109.8 . . ?
C145 C146 H15D 109.8 . . ?
H15C C146 H15D 108.2 . . ?
O3 C147 C148 109.5(3) . . ?
O3 C147 H94A 109.8 . . ?
C148 C147 H94A 109.8 . . ?
O3 C147 H94B 109.8 . . ?
C148 C147 H94B 109.8 . . ?
H94A C147 H94B 108.2 . . ?
O4 C148 C147 107.9(3) . . ?
O4 C148 H14M 110.1 . . ?
C147 C148 H14M 110.1 . . ?
O4 C148 H14E 110.1 . . ?
C147 C148 H14E 110.1 . . ?
H14M C148 H14E 108.4 . . ?
O4 C149 C150 107.5(3) . . ?
O4 C149 H15G 110.2 . . ?
C150 C149 H15G 110.2 . . ?
O4 C149 H15H 110.2 . . ?
C150 C149 H15H 110.2 . . ?
H15G C149 H15H 108.5 . . ?
O5 C150 C149 107.3(3) . . ?
O5 C150 H14C 110.2 . . ?
C149 C150 H14C 110.2 . . ?
O5 C150 H14D 110.2 . . ?
C149 C150 H14D 110.2 . . ?
H14C C150 H14D 108.5 . . ?
C143 O1 C142 112.3(3) . . ?
C143 O1 K1 119.1(2) . . ?
C142 O1 K1 117.42(19) . . ?
C145 O2 C144 112.4(3) . . ?
C145 O2 K1 117.6(2) . . ?
C144 O2 K1 115.5(2) . . ?
C147 O3 C146 110.7(3) . . ?
C147 O3 K1 112.0(2) . . ?
C146 O3 K1 114.5(2) . . ?
C148 O4 C149 114.1(3) . . ?
C148 O4 K1 126.6(2) . . ?
C149 O4 K1 117.8(2) . . ?
C150 O5 C139 114.6(3) . . ?
C150 O5 K1 86.64(19) . . ?
C139 O5 K1 110.31(19) . . ?
C140 O6 C141 112.5(3) . . ?
C140 O6 K1 112.5(2) . . ?
C141 O6 K1 104.3(2) . . ?
N23 Fe2 N24 89.70(11) . . ?
N23 Fe2 N22 89.58(11) . . ?
N24 Fe2 N22 178.23(13) . . ?
N23 Fe2 C21 93.11(14) . . ?
N24 Fe2 C21 93.37(14) . . ?
N22 Fe2 C21 85.06(13) . . ?
N23 Fe2 C22 93.58(14) . . ?
N24 Fe2 C22 91.72(13) . . ?
N22 Fe2 C22 89.93(13) . . ?
C21 Fe2 C22 171.61(14) . . ?
N23 Fe2 N21 178.38(13) . . ?
N24 Fe2 N21 89.93(11) . . ?
N22 Fe2 N21 90.83(11) . . ?
C21 Fe2 N21 88.49(13) . . ?
C22 Fe2 N21 84.85(13) . . ?
O8 K2 O10 119.75(9) . . ?
O8 K2 O12B 117.8(5) . . ?
O10 K2 O12B 111.7(5) . . ?
O8 K2 O7 60.60(8) . . ?
O10 K2 O7 149.15(11) . . ?
O12B K2 O7 57.3(5) . . ?
O8 K2 N26 82.48(9) . . ?
O10 K2 N26 93.50(10) . . ?
O12B K2 N26 127.5(4) . . ?
O7 K2 N26 116.22(9) . . ?
O8 K2 O9 60.89(8) . . ?
O10 K2 O9 59.70(9) . . ?
O12B K2 O9 155.4(4) . . ?
O7 K2 O9 116.76(9) . . ?
N26 K2 O9 77.02(9) . . ?
O8 K2 O11B 127.2(2) . . ?
O10 K2 O11B 59.77(19) . . ?
O12B K2 O11B 57.4(5) . . ?
O7 K2 O11B 94.39(19) . . ?
N26 K2 O11B 146.4(2) . . ?
O9 K2 O11B 102.32(19) . . ?
O8 K2 O12A 120.4(2) . . ?
O10 K2 O12A 114.5(2) . . ?
O12B K2 O12A 10.2(5) . . ?
O7 K2 O12A 60.3(2) . . ?
N26 K2 O12A 117.42(19) . . ?
O9 K2 O12A 165.42(19) . . ?
O11B K2 O12A 64.8(3) . . ?
O8 K2 O11A 150.72(12) . . ?
O10 K2 O11A 56.64(11) . . ?
O12B K2 O11A 55.1(5) . . ?
O7 K2 O11A 106.57(11) . . ?
N26 K2 O11A 125.43(12) . . ?
O9 K2 O11A 112.51(11) . . ?
O11B K2 O11A 23.5(2) . . ?
O12A K2 O11A 58.5(2) . . ?
C2A1 N21 C2A2 106.9(3) . . ?
C2A1 N21 Fe2 127.0(2) . . ?
C2A2 N21 Fe2 125.6(2) . . ?
C2A3 N22 C2A4 106.5(3) . . ?
C2A3 N22 Fe2 126.4(2) . . ?
C2A4 N22 Fe2 126.7(2) . . ?
C2A6 N23 C2A5 106.6(3) . . ?
C2A6 N23 Fe2 126.5(2) . . ?
C2A5 N23 Fe2 126.9(2) . . ?
C2A7 N24 C2A8 106.3(3) . . ?
C2A7 N24 Fe2 126.8(2) . . ?
C2A8 N24 Fe2 126.9(2) . . ?
C22 N26 K2 169.1(3) . . ?
N21 C2A1 C2M4 125.6(3) . . ?
N21 C2A1 C2B1 109.7(3) . . ?
C2M4 C2A1 C2B1 124.6(3) . . ?
N21 C2A2 C2M1 125.3(3) . . ?
N21 C2A2 C2B2 109.3(3) . . ?
C2M1 C2A2 C2B2 125.0(3) . . ?
N22 C2A3 C2M1 125.7(3) . . ?
N22 C2A3 C2B3 109.7(3) . . ?
C2M1 C2A3 C2B3 124.4(3) . . ?
N22 C2A4 C2M2 125.2(3) . . ?
N22 C2A4 C2B4 109.8(3) . . ?
C2M2 C2A4 C2B4 124.7(3) . . ?
N23 C2A5 C2M2 125.9(3) . . ?
N23 C2A5 C2B5 109.5(3) . . ?
C2M2 C2A5 C2B5 124.3(3) . . ?
N23 C2A6 C2M3 125.5(3) . . ?
N23 C2A6 C2B6 109.3(3) . . ?
C2M3 C2A6 C2B6 124.2(3) . . ?
N24 C2A7 C2M3 126.0(3) . . ?
N24 C2A7 C2B7 109.9(3) . . ?
C2M3 C2A7 C2B7 124.0(3) . . ?
N24 C2A8 C2M4 124.8(3) . . ?
N24 C2A8 C2B8 109.9(3) . . ?
C2M4 C2A8 C2B8 124.3(3) . . ?
C2B2 C2B1 C2A1 107.0(3) . . ?
C2B2 C2B1 H2BD 126.5 . . ?
C2A1 C2B1 H2BD 126.5 . . ?
C2B1 C2B2 C2A2 107.0(3) . . ?
C2B1 C2B2 H2BH 126.5 . . ?
C2A2 C2B2 H2BH 126.5 . . ?
C2B4 C2B3 C2A3 107.2(3) . . ?
C2B4 C2B3 H2BC 126.4 . . ?
C2A3 C2B3 H2BC 126.4 . . ?
C2B3 C2B4 C2A4 106.7(3) . . ?
C2B3 C2B4 H2BA 126.6 . . ?
C2A4 C2B4 H2BA 126.6 . . ?
C2B6 C2B5 C2A5 107.3(3) . . ?
C2B6 C2B5 H2BB 126.4 . . ?
C2A5 C2B5 H2BB 126.4 . . ?
C2B5 C2B6 C2A6 107.2(3) . . ?
C2B5 C2B6 H2BE 126.4 . . ?
C2A6 C2B6 H2BE 126.4 . . ?
C2B8 C2B7 C2A7 106.6(3) . . ?
C2B8 C2B7 H2BF 126.7 . . ?
C2A7 C2B7 H2BF 126.7 . . ?
C2B7 C2B8 C2A8 107.2(3) . . ?
C2B7 C2B8 H2BG 126.4 . . ?
C2A8 C2B8 H2BG 126.4 . . ?
C2A2 C2M1 C2A3 123.3(3) . . ?
C2A2 C2M1 C23 118.2(3) . . ?
C2A3 C2M1 C23 118.4(3) . . ?
C2A5 C2M2 C2A4 121.6(3) . . ?
C2A5 C2M2 C212 117.9(3) . . ?
C2A4 C2M2 C212 120.5(3) . . ?
C2A6 C2M3 C2A7 121.3(3) . . ?
C2A6 C2M3 C221 121.6(3) . . ?
C2A7 C2M3 C221 117.1(3) . . ?
C2A8 C2M4 C2A1 122.8(3) . . ?
C2A8 C2M4 C230 118.5(3) . . ?
C2A1 C2M4 C230 118.6(3) . . ?
N25 C21 Fe2 174.0(3) . . ?
N26 C22 Fe2 171.9(3) . . ?
C24 C23 C210 120.2(3) . . ?
C24 C23 C2M1 119.6(3) . . ?
C210 C23 C2M1 120.3(3) . . ?
C26 C24 C23 119.5(4) . . ?
C26 C24 C25 119.6(4) . . ?
C23 C24 C25 121.0(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C24 121.7(4) . . ?
C27 C26 H26A 119.1 . . ?
C24 C26 H26A 119.1 . . ?
C26 C27 C29 118.3(4) . . ?
C26 C27 C28 120.7(5) . . ?
C29 C27 C28 121.0(5) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 C210 122.5(4) . . ?
C27 C29 H29A 118.8 . . ?
C210 C29 H29A 118.8 . . ?
C29 C210 C23 117.8(4) . . ?
C29 C210 C211 120.2(4) . . ?
C23 C210 C211 122.0(4) . . ?
C210 C211 H21I 109.5 . . ?
C210 C211 H21J 109.5 . . ?
H21I C211 H21J 109.5 . . ?
C210 C211 H21K 109.5 . . ?
H21I C211 H21K 109.5 . . ?
H21J C211 H21K 109.5 . . ?
C219 C212 C213 119.9(3) . . ?
C219 C212 C2M2 118.5(3) . . ?
C213 C212 C2M2 121.4(3) . . ?
C215 C213 C212 119.2(3) . . ?
C215 C213 C214 119.2(3) . . ?
C212 C213 C214 121.6(3) . . ?
C213 C214 H21A 109.5 . . ?
C213 C214 H21B 109.5 . . ?
H21A C214 H21B 109.5 . . ?
C213 C214 H21C 109.5 . . ?
H21A C214 H21C 109.5 . . ?
H21B C214 H21C 109.5 . . ?
C216 C215 C213 121.8(3) . . ?
C216 C215 H21D 119.1 . . ?
C213 C215 H21D 119.1 . . ?
C215 C216 C218 117.9(4) . . ?
C215 C216 C217 121.6(4) . . ?
C218 C216 C217 120.4(4) . . ?
C216 C217 H21F 109.5 . . ?
C216 C217 H21G 109.5 . . ?
H21F C217 H21G 109.5 . . ?
C216 C217 H21H 109.5 . . ?
H21F C217 H21H 109.5 . . ?
H21G C217 H21H 109.5 . . ?
C216 C218 C219 122.1(4) . . ?
C216 C218 H21E 118.9 . . ?
C219 C218 H21E 118.9 . . ?
C218 C219 C212 118.9(3) . . ?
C218 C219 C220 119.1(4) . . ?
C212 C219 C220 121.9(4) . . ?
C219 C220 H22A 109.5 . . ?
C219 C220 H22B 109.5 . . ?
H22A C220 H22B 109.5 . . ?
C219 C220 H22C 109.5 . . ?
H22A C220 H22C 109.5 . . ?
H22B C220 H22C 109.5 . . ?
C222 C221 C228 120.7(4) . . ?
C222 C221 C2M3 118.0(4) . . ?
C228 C221 C2M3 121.2(4) . . ?
C221 C222 C224 118.9(4) . . ?
C221 C222 C223 121.7(4) . . ?
C224 C222 C223 119.3(4) . . ?
C222 C223 H22F 109.5 . . ?
C222 C223 H22G 109.5 . . ?
H22F C223 H22G 109.5 . . ?
C222 C223 H22H 109.5 . . ?
H22F C223 H22H 109.5 . . ?
H22G C223 H22H 109.5 . . ?
C225 C224 C222 121.4(5) . . ?
C225 C224 H22D 119.3 . . ?
C222 C224 H22D 119.3 . . ?
C227 C225 C224 118.6(4) . . ?
C227 C225 C226 119.5(5) . . ?
C224 C225 C226 121.8(5) . . ?
C225 C226 H22L 109.5 . . ?
C225 C226 H22M 109.5 . . ?
H22L C226 H22M 109.5 . . ?
C225 C226 H22N 109.5 . . ?
H22L C226 H22N 109.5 . . ?
H22M C226 H22N 109.5 . . ?
C225 C227 C228 122.4(4) . . ?
C225 C227 H22E 118.8 . . ?
C228 C227 H22E 118.8 . . ?
C227 C228 C221 117.8(4) . . ?
C227 C228 C229 120.1(4) . . ?
C221 C228 C229 122.1(4) . . ?
C228 C229 H22I 109.5 . . ?
C228 C229 H22J 109.5 . . ?
H22I C229 H22J 109.5 . . ?
C228 C229 H22K 109.5 . . ?
H22I C229 H22K 109.5 . . ?
H22J C229 H22K 109.5 . . ?
C231 C230 C237 120.1(3) . . ?
C231 C230 C2M4 121.3(3) . . ?
C237 C230 C2M4 118.6(3) . . ?
C233 C231 C230 118.9(3) . . ?
C233 C231 C232 119.1(3) . . ?
C230 C231 C232 122.0(3) . . ?
C231 C232 H23C 109.5 . . ?
C231 C232 H23D 109.5 . . ?
H23C C232 H23D 109.5 . . ?
C231 C232 H23E 109.5 . . ?
H23C C232 H23E 109.5 . . ?
H23D C232 H23E 109.5 . . ?
C234 C233 C231 121.8(3) . . ?
C234 C233 H23B 119.1 . . ?
C231 C233 H23B 119.1 . . ?
C236 C234 C233 118.7(3) . . ?
C236 C234 C235 121.1(4) . . ?
C233 C234 C235 120.3(4) . . ?
C234 C235 H23I 109.5 . . ?
C234 C235 H23J 109.5 . . ?
H23I C235 H23J 109.5 . . ?
C234 C235 H23K 109.5 . . ?
H23I C235 H23K 109.5 . . ?
H23J C235 H23K 109.5 . . ?
C234 C236 C237 121.2(3) . . ?
C234 C236 H23A 119.4 . . ?
C237 C236 H23A 119.4 . . ?
C230 C237 C236 119.3(3) . . ?
C230 C237 C238 121.0(3) . . ?
C236 C237 C238 119.7(3) . . ?
C237 C238 H23F 109.5 . . ?
C237 C238 H23G 109.5 . . ?
H23F C238 H23G 109.5 . . ?
C237 C238 H23H 109.5 . . ?
H23F C238 H23H 109.5 . . ?
H23G C238 H23H 109.5 . . ?
O7 C239 C240 109.3(3) . . ?
O7 C239 H16C 109.8 . . ?
C240 C239 H16C 109.8 . . ?
O7 C239 H16D 109.8 . . ?
C240 C239 H16D 109.8 . . ?
H16C C239 H16D 108.3 . . ?
O8 C240 C239 108.4(3) . . ?
O8 C240 H15A 110.0 . . ?
C239 C240 H15A 110.0 . . ?
O8 C240 H15B 110.0 . . ?
C239 C240 H15B 110.0 . . ?
H15A C240 H15B 108.4 . . ?
O8 C241 C242 109.2(3) . . ?
O8 C241 H41A 109.8 . . ?
C242 C241 H41A 109.8 . . ?
O8 C241 H41B 109.8 . . ?
C242 C241 H41B 109.8 . . ?
H41A C241 H41B 108.3 . . ?
O9 C242 C241 108.5(3) . . ?
O9 C242 H24O 110.0 . . ?
C241 C242 H24O 110.0 . . ?
O9 C242 H24P 110.0 . . ?
C241 C242 H24P 110.0 . . ?
H24O C242 H24P 108.4 . . ?
O9 C243 C244 109.4(4) . . ?
O9 C243 H24Q 109.8 . . ?
C244 C243 H24Q 109.8 . . ?
O9 C243 H24R 109.8 . . ?
C244 C243 H24R 109.8 . . ?
H24Q C243 H24R 108.2 . . ?
O10 C244 C243 109.8(3) . . ?
O10 C244 H18F 109.7 . . ?
C243 C244 H18F 109.7 . . ?
O10 C244 H18G 109.7 . . ?
C243 C244 H18G 109.7 . . ?
H18F C244 H18G 108.2 . . ?
C26B C245 O10 103.4(8) . . ?
O10 C245 C26A 111.9(5) . . ?
C26B C245 H18I 90.8 . . ?
O10 C245 H18I 109.2 . . ?
C26A C245 H18I 109.2 . . ?
C26B C245 H18J 133.7 . . ?
O10 C245 H18J 109.2 . . ?
C26A C245 H18J 109.2 . . ?
H18I C245 H18J 107.9 . . ?
O12B C248 C249 111.0(10) . . ?
O12A C248 C249 109.1(6) . . ?
O12B C248 H24K 89.7 . . ?
C249 C248 H24K 109.9 . . ?
O12B C248 H24L 125.5 . . ?
C249 C248 H24L 109.9 . . ?
O7 C249 C248 110.5(4) . . ?
O7 C249 H18D 109.5 . . ?
C248 C249 H18D 109.5 . . ?
O7 C249 H18E 109.5 . . ?
C248 C249 H18E 109.5 . . ?
H18D C249 H18E 108.1 . . ?
C249 O7 C239 111.8(3) . . ?
C249 O7 K2 114.7(2) . . ?
C239 O7 K2 113.8(2) . . ?
C240 O8 C241 112.8(3) . . ?
C240 O8 K2 118.8(2) . . ?
C241 O8 K2 118.8(2) . . ?
C243 O9 C242 112.3(3) . . ?
C243 O9 K2 103.0(2) . . ?
C242 O9 K2 105.5(2) . . ?
C244 O10 C245 114.0(3) . . ?
C244 O10 K2 119.5(2) . . ?
C245 O10 K2 124.1(3) . . ?
O12A C1A C27A 114.7(7) . . ?
O12A C1A H1A1 108.6 . . ?
C27A C1A H1A1 108.6 . . ?
O12A C1A H1A2 108.6 . . ?
C27A C1A H1A2 108.6 . . ?
H1A1 C1A H1A2 107.6 . . ?
C1A C27A O11A 104.3(7) . . ?
C1A C27A H27A 110.9 . . ?
O11A C27A H27A 110.9 . . ?
C1A C27A H27B 110.9 . . ?
O11A C27A H27B 110.9 . . ?
H27A C27A H27B 108.9 . . ?
O11A C26A C245 108.8(7) . . ?
O11A C26A H26B 109.9 . . ?
C245 C26A H26B 109.9 . . ?
O11A C26A H26C 109.9 . . ?
C245 C26A H26C 109.9 . . ?
H26B C26A H26C 108.3 . . ?
C26A O11A C27A 113.9(6) . . ?
C26A O11A K2 110.2(4) . . ?
C27A O11A K2 111.0(5) . . ?
C1A O12A C248 113.1(9) . . ?
C1A O12A K2 114.4(6) . . ?
C248 O12A K2 111.5(5) . . ?
C27B C1B O12B 108.1(17) . . ?
C27B C1B H1B1 110.1 . . ?
O12B C1B H1B1 110.1 . . ?
C27B C1B H1B2 110.1 . . ?
O12B C1B H1B2 110.1 . . ?
H1B1 C1B H1B2 108.4 . . ?
O11B C27B C1B 106.9(18) . . ?
O11B C27B H27C 110.3 . . ?
C1B C27B H27C 110.3 . . ?
O11B C27B H27D 110.3 . . ?
C1B C27B H27D 110.3 . . ?
H27C C27B H27D 108.6 . . ?
C245 C26B O11B 122.9(14) . . ?
C245 C26B H26D 106.6 . . ?
O11B C26B H26D 106.6 . . ?
C245 C26B H26E 106.6 . . ?
O11B C26B H26E 106.6 . . ?
H26D C26B H26E 106.6 . . ?
C27B O11B C26B 111.6(13) . . ?
C27B O11B K2 107.2(11) . . ?
C26B O11B K2 107.6(9) . . ?
C248 O12B C1B 103.5(17) . . ?
C248 O12B K2 124.8(12) . . ?
C1B O12B K2 118.1(12) . . ?
N34 Fe3 N33 90.18(11) . . ?
N34 Fe3 C31 93.03(14) . . ?
N33 Fe3 C31 94.20(13) . . ?
N34 Fe3 N32 178.72(13) . . ?
N33 Fe3 N32 89.08(11) . . ?
C31 Fe3 N32 85.99(13) . . ?
N34 Fe3 N31 89.62(12) . . ?
N33 Fe3 N31 178.61(13) . . ?
C31 Fe3 N31 87.18(13) . . ?
N32 Fe3 N31 91.15(12) . . ?
N34 Fe3 C32 90.89(13) . . ?
N33 Fe3 C32 92.13(13) . . ?
C31 Fe3 C32 172.54(14) . . ?
N32 Fe3 C32 90.17(13) . . ?
N31 Fe3 C32 86.50(13) . . ?
O23 K3 O24 66.6(5) . . ?
O23 K3 O15 134.0(4) . . ?
O24 K3 O15 138.0(4) . . ?
O23 K3 O22 63.5(5) . . ?
O24 K3 O22 110.0(5) . . ?
O15 K3 O22 70.7(3) . . ?
O23 K3 O13 96.7(4) . . ?
O24 K3 O13 30.4(3) . . ?
O15 K3 O13 117.33(13) . . ?
O22 K3 O13 131.5(4) . . ?
O23 K3 N36 105.0(4) . . ?
O24 K3 N36 97.3(4) . . ?
O15 K3 N36 107.34(13) . . ?
O22 K3 N36 140.4(4) . . ?
O13 K3 N36 85.71(10) . . ?
O23 K3 O18 41.5(4) . . ?
O24 K3 O18 30.0(3) . . ?
O15 K3 O18 135.70(14) . . ?
O22 K3 O18 81.5(4) . . ?
O13 K3 O18 59.42(10) . . ?
N36 K3 O18 115.92(10) . . ?
O23 K3 O14 155.2(4) . . ?
O24 K3 O14 89.8(3) . . ?
O15 K3 O14 60.24(12) . . ?
O22 K3 O14 122.5(3) . . ?
O13 K3 O14 60.61(10) . . ?
N36 K3 O14 84.54(11) . . ?
O18 K3 O14 113.68(11) . . ?
O23 K3 O19 127.2(5) . . ?
O24 K3 O19 62.2(4) . . ?
O15 K3 O19 82.3(3) . . ?
O22 K3 O19 124.1(5) . . ?
O13 K3 O19 35.1(3) . . ?
N36 K3 O19 93.7(3) . . ?
O18 K3 O19 85.8(3) . . ?
O14 K3 O19 28.1(3) . . ?
O23 K3 O17 22.5(4) . . ?
O24 K3 O17 88.2(3) . . ?
O15 K3 O17 113.63(14) . . ?
O22 K3 O17 46.0(3) . . ?
O13 K3 O17 118.63(11) . . ?
N36 K3 O17 109.51(11) . . ?
O18 K3 O17 60.63(11) . . ?
O14 K3 O17 165.95(12) . . ?
O19 K3 O17 144.9(3) . . ?
O23 K3 O20 174.0(7) . . ?
O24 K3 O20 119.3(6) . . ?
O15 K3 O20 42.6(7) . . ?
O22 K3 O20 113.3(7) . . ?
O13 K3 O20 89.1(6) . . ?
N36 K3 O20 74.1(7) . . ?
O18 K3 O20 144.3(6) . . ?
O14 K3 O20 30.7(6) . . ?
O19 K3 O20 58.7(6) . . ?
O17 K3 O20 152.0(6) . . ?
O23 K3 O16A 78.4(4) . . ?
O24 K3 O16A 132.5(4) . . ?
O15 K3 O16A 56.74(13) . . ?
O22 K3 O16A 22.6(4) . . ?
O13 K3 O16A 151.34(13) . . ?
N36 K3 O16A 122.91(12) . . ?
O18 K3 O16A 103.54(12) . . ?
O14 K3 O16A 116.06(11) . . ?
O19 K3 O16A 130.2(3) . . ?
O17 K3 O16A 56.95(12) . . ?
O20 K3 O16A 97.1(6) . . ?
C3A1 N31 C3A2 106.9(3) . . ?
C3A1 N31 Fe3 127.3(2) . . ?
C3A2 N31 Fe3 125.8(2) . . ?
C3A3 N32 C3A4 106.7(3) . . ?
C3A3 N32 Fe3 126.1(2) . . ?
C3A4 N32 Fe3 127.0(2) . . ?
C3A5 N33 C3A6 106.4(3) . . ?
C3A5 N33 Fe3 127.8(2) . . ?
C3A6 N33 Fe3 125.8(2) . . ?
C3A7 N34 C3A8 106.4(3) . . ?
C3A7 N34 Fe3 126.6(2) . . ?
C3A8 N34 Fe3 126.9(2) . . ?
C32 N36 K3 164.0(3) . . ?
N31 C3A1 C3M4 125.6(3) . . ?
N31 C3A1 C3B1 109.6(3) . . ?
C3M4 C3A1 C3B1 124.6(3) . . ?
N31 C3A2 C3M1 125.3(3) . . ?
N31 C3A2 C3B2 109.3(3) . . ?
C3M1 C3A2 C3B2 125.1(3) . . ?
N32 C3A3 C3M1 126.0(3) . . ?
N32 C3A3 C3B3 109.5(3) . . ?
C3M1 C3A3 C3B3 124.3(3) . . ?
N32 C3A4 C3M2 125.5(3) . . ?
N32 C3A4 C3B4 109.7(3) . . ?
C3M2 C3A4 C3B4 124.6(3) . . ?
N33 C3A5 C3M2 125.1(3) . . ?
N33 C3A5 C3B5 109.7(3) . . ?
C3M2 C3A5 C3B5 124.7(3) . . ?
N33 C3A6 C3M3 125.6(3) . . ?
N33 C3A6 C3B6 109.4(3) . . ?
C3M3 C3A6 C3B6 124.3(3) . . ?
N34 C3A7 C3M3 125.8(3) . . ?
N34 C3A7 C3B7 109.9(3) . . ?
C3M3 C3A7 C3B7 124.2(3) . . ?
N34 C3A8 C3M4 125.9(3) . . ?
N34 C3A8 C3B8 109.5(3) . . ?
C3M4 C3A8 C3B8 123.9(3) . . ?
C3B2 C3B1 C3A1 107.1(3) . . ?
C3B2 C3B1 H3BH 126.4 . . ?
C3A1 C3B1 H3BH 126.4 . . ?
C3B1 C3B2 C3A2 107.0(3) . . ?
C3B1 C3B2 H3BG 126.5 . . ?
C3A2 C3B2 H3BG 126.5 . . ?
C3B4 C3B3 C3A3 107.3(3) . . ?
C3B4 C3B3 H3BC 126.4 . . ?
C3A3 C3B3 H3BC 126.4 . . ?
C3B3 C3B4 C3A4 106.7(3) . . ?
C3B3 C3B4 H3BA 126.7 . . ?
C3A4 C3B4 H3BA 126.7 . . ?
C3B6 C3B5 C3A5 107.5(3) . . ?
C3B6 C3B5 H3BD 126.2 . . ?
C3A5 C3B5 H3BD 126.2 . . ?
C3B5 C3B6 C3A6 106.9(3) . . ?
C3B5 C3B6 H3BF 126.6 . . ?
C3A6 C3B6 H3BF 126.6 . . ?
C3B8 C3B7 C3A7 107.1(3) . . ?
C3B8 C3B7 H3BB 126.4 . . ?
C3A7 C3B7 H3BB 126.4 . . ?
C3B7 C3B8 C3A8 106.9(3) . . ?
C3B7 C3B8 H3BE 126.6 . . ?
C3A8 C3B8 H3BE 126.6 . . ?
C3A3 C3M1 C3A2 123.7(3) . . ?
C3A3 C3M1 C33 118.5(3) . . ?
C3A2 C3M1 C33 117.6(3) . . ?
C3A5 C3M2 C3A4 122.0(3) . . ?
C3A5 C3M2 C312 120.5(3) . . ?
C3A4 C3M2 C312 117.4(3) . . ?
C3A6 C3M3 C3A7 121.8(3) . . ?
C3A6 C3M3 C321 120.8(3) . . ?
C3A7 C3M3 C321 117.4(3) . . ?
C3A8 C3M4 C3A1 122.1(3) . . ?
C3A8 C3M4 C330 118.9(3) . . ?
C3A1 C3M4 C330 118.8(3) . . ?
N35 C31 Fe3 175.6(3) . . ?
N36 C32 Fe3 174.4(3) . . ?
C34 C33 C310 120.5(3) . . ?
C34 C33 C3M1 119.7(3) . . ?
C310 C33 C3M1 119.8(3) . . ?
C33 C34 C36 119.0(4) . . ?
C33 C34 C35 121.3(3) . . ?
C36 C34 C35 119.7(4) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 C37 121.0(4) . . ?
C34 C36 H36A 119.5 . . ?
C37 C36 H36A 119.5 . . ?
C39 C37 C36 118.7(4) . . ?
C39 C37 C38 120.7(5) . . ?
C36 C37 C38 120.6(5) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 C310 122.5(4) . . ?
C37 C39 H39A 118.8 . . ?
C310 C39 H39A 118.8 . . ?
C39 C310 C33 118.2(4) . . ?
C39 C310 C311 121.0(4) . . ?
C33 C310 C311 120.8(4) . . ?
C310 C311 H31I 109.5 . . ?
C310 C311 H31J 109.5 . . ?
H31I C311 H31J 109.5 . . ?
C310 C311 H31K 109.5 . . ?
H31I C311 H31K 109.5 . . ?
H31J C311 H31K 109.5 . . ?
C319 C312 C313 119.4(3) . . ?
C319 C312 C3M2 118.6(3) . . ?
C313 C312 C3M2 121.9(3) . . ?
C315 C313 C312 119.5(3) . . ?
C315 C313 C314 118.1(3) . . ?
C312 C313 C314 122.4(3) . . ?
C313 C314 H31F 109.5 . . ?
C313 C314 H31G 109.5 . . ?
H31F C314 H31G 109.5 . . ?
C313 C314 H31H 109.5 . . ?
H31F C314 H31H 109.5 . . ?
H31G C314 H31H 109.5 . . ?
C316 C315 C313 122.0(3) . . ?
C316 C315 H31A 119.0 . . ?
C313 C315 H31A 119.0 . . ?
C315 C316 C318 117.9(3) . . ?
C315 C316 C317 120.9(3) . . ?
C318 C316 C317 121.2(4) . . ?
C316 C317 H31C 109.5 . . ?
C316 C317 H31D 109.5 . . ?
H31C C317 H31D 109.5 . . ?
C316 C317 H31E 109.5 . . ?
H31C C317 H31E 109.5 . . ?
H31D C317 H31E 109.5 . . ?
C319 C318 C316 122.0(4) . . ?
C319 C318 H31B 119.0 . . ?
C316 C318 H31B 119.0 . . ?
C318 C319 C312 119.2(3) . . ?
C318 C319 C320 119.8(4) . . ?
C312 C319 C320 121.0(3) . . ?
C319 C320 H32L 109.5 . . ?
C319 C320 H32M 109.5 . . ?
H32L C320 H32M 109.5 . . ?
C319 C320 H32N 109.5 . . ?
H32L C320 H32N 109.5 . . ?
H32M C320 H32N 109.5 . . ?
C322 C321 C328 120.4(3) . . ?
C322 C321 C3M3 117.4(3) . . ?
C328 C321 C3M3 122.1(3) . . ?
C324 C322 C321 119.2(3) . . ?
C324 C322 C323 119.2(4) . . ?
C321 C322 C323 121.6(3) . . ?
C322 C323 H32E 109.5 . . ?
C322 C323 H32F 109.5 . . ?
H32E C323 H32F 109.5 . . ?
C322 C323 H32G 109.5 . . ?
H32E C323 H32G 109.5 . . ?
H32F C323 H32G 109.5 . . ?
C325 C324 C322 121.3(4) . . ?
C325 C324 H32H 119.4 . . ?
C322 C324 H32H 119.4 . . ?
C327 C325 C324 118.4(3) . . ?
C327 C325 C326 121.0(4) . . ?
C324 C325 C326 120.6(4) . . ?
C325 C326 H32I 109.5 . . ?
C325 C326 H32J 109.5 . . ?
H32I C326 H32J 109.5 . . ?
C325 C326 H32K 109.5 . . ?
H32I C326 H32K 109.5 . . ?
H32J C326 H32K 109.5 . . ?
C325 C327 C328 122.3(4) . . ?
C325 C327 H32A 118.9 . . ?
C328 C327 H32A 118.9 . . ?
C327 C328 C321 118.4(4) . . ?
C327 C328 C329 119.5(3) . . ?
C321 C328 C329 122.1(3) . . ?
C328 C329 H32B 109.5 . . ?
C328 C329 H32C 109.5 . . ?
H32B C329 H32C 109.5 . . ?
C328 C329 H32D 109.5 . . ?
H32B C329 H32D 109.5 . . ?
H32C C329 H32D 109.5 . . ?
C337 C330 C331 119.6(3) . . ?
C337 C330 C3M4 119.0(3) . . ?
C331 C330 C3M4 121.4(3) . . ?
C330 C331 C333 118.9(4) . . ?
C330 C331 C332 121.3(4) . . ?
C333 C331 C332 119.8(4) . . ?
C331 C332 H33I 109.5 . . ?
C331 C332 H33J 109.5 . . ?
H33I C332 H33J 109.5 . . ?
C331 C332 H33K 109.5 . . ?
H33I C332 H33K 109.5 . . ?
H33J C332 H33K 109.5 . . ?
C334 C333 C331 121.8(4) . . ?
C334 C333 H33E 119.1 . . ?
C331 C333 H33E 119.1 . . ?
C333 C334 C336 118.8(3) . . ?
C333 C334 C335 120.5(4) . . ?
C336 C334 C335 120.7(4) . . ?
C334 C335 H33F 109.5 . . ?
C334 C335 H33G 109.5 . . ?
H33F C335 H33G 109.5 . . ?
C334 C335 H33H 109.5 . . ?
H33F C335 H33H 109.5 . . ?
H33G C335 H33H 109.5 . . ?
C334 C336 C337 121.4(4) . . ?
C334 C336 H33A 119.3 . . ?
C337 C336 H33A 119.3 . . ?
C336 C337 C330 119.5(4) . . ?
C336 C337 C338 119.5(3) . . ?
C330 C337 C338 120.9(3) . . ?
C337 C338 H33B 109.5 . . ?
C337 C338 H33C 109.5 . . ?
H33B C338 H33C 109.5 . . ?
C337 C338 H33D 109.5 . . ?
H33B C338 H33D 109.5 . . ?
H33C C338 H33D 109.5 . . ?
C349 O13 C339 113.1(5) . . ?
C349 O13 K3 118.7(4) . . ?
C339 O13 K3 118.2(3) . . ?
C341 O14 C340 112.2(6) . . ?
C341 O14 K3 98.2(4) . . ?
C340 O14 K3 104.1(3) . . ?
C343 O15 C342 113.7(5) . . ?
C343 O15 K3 129.4(4) . . ?
C342 O15 K3 116.9(3) . . ?
C345 O17 C346 113.5(5) . . ?
C345 O17 K3 117.5(3) . . ?
C346 O17 K3 109.4(3) . . ?
C347 O18 C348 113.4(4) . . ?
C347 O18 K3 116.6(3) . . ?
C348 O18 K3 117.4(3) . . ?
O13 C339 C340 107.9(5) . . ?
O13 C339 H33L 110.1 . . ?
C340 C339 H33L 110.1 . . ?
O13 C339 H33M 110.1 . . ?
C340 C339 H33M 110.1 . . ?
H33L C339 H33M 108.4 . . ?
O14 C340 C339 108.2(4) . . ?
O14 C340 H34A 110.1 . . ?
C339 C340 H34A 110.1 . . ?
O14 C340 H34B 110.1 . . ?
C339 C340 H34B 110.1 . . ?
H34A C340 H34B 108.4 . . ?
O14 C341 C342 106.8(9) . . ?
O14 C341 H34C 110.4 . . ?
C342 C341 H34C 110.4 . . ?
O14 C341 H34D 110.4 . . ?
C342 C341 H34D 110.4 . . ?
H34C C341 H34D 108.6 . . ?
O15 C342 C341 109.5(5) . . ?
O15 C342 H34E 109.8 . . ?
C341 C342 H34E 109.8 . . ?
O15 C342 H34F 109.8 . . ?
C341 C342 H34F 109.8 . . ?
H34E C342 H34F 108.2 . . ?
O15 C343 C344 111.0(6) . . ?
O15 C343 H34G 109.4 . . ?
C344 C343 H34G 109.4 . . ?
O15 C343 H34H 109.4 . . ?
C344 C343 H34H 109.4 . . ?
H34G C343 H34H 108.0 . . ?
O16B C344 O16A 58.6(16) . . ?
O16B C344 C343 121.3(16) . . ?
O16A C344 C343 111.2(6) . . ?
O16A C2A C345 106.7(7) . . ?
O16A C2A H2A1 110.4 . . ?
C345 C2A H2A1 110.4 . . ?
O16A C2A H2A2 110.4 . . ?
C345 C2A H2A2 110.4 . . ?
H2A1 C2A H2A2 108.6 . . ?
C344 O16A C2A 115.5(6) . . ?
C344 O16A K3 110.8(4) . . ?
C2A O16A K3 117.3(4) . . ?
C345 C2B O16B 146(3) . . ?
C345 C2B H2B1 100.3 . . ?
O16B C2B H2B1 100.3 . . ?
C345 C2B H2B2 100.3 . . ?
O16B C2B H2B2 100.3 . . ?
H2B1 C2B H2B2 104.3 . . ?
C344 O16B C2B 106(3) . . ?
C344 O16B K3 114.3(18) . . ?
C2B O16B K3 87.5(19) . . ?
O17 C345 C2A 111.2(6) . . ?
O17 C345 C2B 98(2) . . ?
O17 C346 C347 108.8(5) . . ?
O17 C346 H34M 109.9 . . ?
C347 C346 H34M 109.9 . . ?
O17 C346 H34N 109.9 . . ?
C347 C346 H34N 109.9 . . ?
H34M C346 H34N 108.3 . . ?
O18 C347 C346 108.5(4) . . ?
O18 C347 H34O 110.0 . . ?
C346 C347 H34O 110.0 . . ?
O18 C347 H34P 110.0 . . ?
C346 C347 H34P 110.0 . . ?
H34O C347 H34P 108.4 . . ?
O18 C348 C349 108.4(4) . . ?
O18 C348 H34Q 110.0 . . ?
C349 C348 H34Q 110.0 . . ?
O18 C348 H34R 110.0 . . ?
C349 C348 H34R 110.0 . . ?
H34Q C348 H34R 108.4 . . ?
O13 C349 C348 109.0(6) . . ?
O13 C349 H34S 109.9 . . ?
C348 C349 H34S 109.9 . . ?
O13 C349 H34T 109.9 . . ?
C348 C349 H34T 109.9 . . ?
H34S C349 H34T 108.3 . . ?
C361 O19 C350 109.1(19) . . ?
C361 O19 K3 109.7(17) . . ?
C350 O19 K3 115.7(14) . . ?
C352 O20 C351 119(3) . . ?
C352 O20 K3 114.5(17) . . ?
C351 O20 K3 111.7(18) . . ?
C353 O21 C354 118(3) . . ?
C353 O21 K3 118(2) . . ?
C354 O21 K3 106.8(16) . . ?
C356 O22 C355 114.0(19) . . ?
C356 O22 K3 111.0(15) . . ?
C355 O22 K3 121.2(15) . . ?
C358 O23 C357 112(2) . . ?
C358 O23 K3 115.1(13) . . ?
C357 O23 K3 122.7(16) . . ?
C359 O24 C360 114(2) . . ?
C359 O24 K3 114.2(15) . . ?
C360 O24 K3 120.5(16) . . ?
O19 C350 C351 105(2) . . ?
O19 C350 H35D 110.7 . . ?
C351 C350 H35D 110.7 . . ?
O19 C350 H35E 110.7 . . ?
C351 C350 H35E 110.7 . . ?
H35D C350 H35E 108.8 . . ?
O20 C351 C350 109(2) . . ?
O20 C351 H35F 109.8 . . ?
C350 C351 H35F 109.8 . . ?
O20 C351 H35G 109.8 . . ?
C350 C351 H35G 109.8 . . ?
H35F C351 H35G 108.2 . . ?
O20 C352 C353 109(3) . . ?
O20 C352 H35H 109.9 . . ?
C353 C352 H35H 109.9 . . ?
O20 C352 H35I 109.9 . . ?
C353 C352 H35I 109.9 . . ?
H35H C352 H35I 108.3 . . ?
O21 C353 C352 111(3) . . ?
O21 C353 H35J 109.4 . . ?
C352 C353 H35J 109.4 . . ?
O21 C353 H35K 109.4 . . ?
C352 C353 H35K 109.4 . . ?
H35J C353 H35K 108.0 . . ?
O21 C354 C355 110(2) . . ?
O21 C354 H35L 109.7 . . ?
C355 C354 H35L 109.7 . . ?
O21 C354 H35M 109.7 . . ?
C355 C354 H35M 109.7 . . ?
H35L C354 H35M 108.2 . . ?
O22 C355 C354 110(2) . . ?
O22 C355 H35N 109.8 . . ?
C354 C355 H35N 109.8 . . ?
O22 C355 H35O 109.8 . . ?
C354 C355 H35O 109.8 . . ?
H35N C355 H35O 108.2 . . ?
O22 C356 C357 112(2) . . ?
O22 C356 H35P 109.2 . . ?
C357 C356 H35P 109.2 . . ?
O22 C356 H35Q 109.2 . . ?
C357 C356 H35Q 109.2 . . ?
H35P C356 H35Q 107.9 . . ?
O23 C357 C356 109(2) . . ?
O23 C357 H35R 109.9 . . ?
C356 C357 H35R 109.9 . . ?
O23 C357 H35S 109.9 . . ?
C356 C357 H35S 109.9 . . ?
H35R C357 H35S 108.3 . . ?
O23 C358 C359 111.5(19) . . ?
O23 C358 H35T 109.3 . . ?
C359 C358 H35T 109.3 . . ?
O23 C358 H35U 109.3 . . ?
C359 C358 H35U 109.3 . . ?
H35T C358 H35U 108.0 . . ?
O24 C359 C358 112(2) . . ?
O24 C359 H35V 109.3 . . ?
C358 C359 H35V 109.3 . . ?
O24 C359 H35W 109.3 . . ?
C358 C359 H35W 109.3 . . ?
H35V C359 H35W 107.9 . . ?
O24 C360 C361 106(3) . . ?
C361 C360 K3 78(2) . . ?
O24 C360 H36B 110.5 . . ?
C361 C360 H36B 110.5 . . ?
K3 C360 H36B 95.9 . . ?
O24 C360 H36C 110.5 . . ?
C361 C360 H36C 110.5 . . ?
K3 C360 H36C 147.7 . . ?
H36B C360 H36C 108.7 . . ?
O19 C361 C360 109(2) . . ?
O19 C361 H36D 109.8 . . ?
C360 C361 H36D 109.8 . . ?
O19 C361 H36E 109.8 . . ?
C360 C361 H36E 109.8 . . ?
H36D C361 H36E 108.2 . . ?
C45 O26 C48 104.4 . . ?
O26 C45 C46 104.2 . . ?
O26 C45 H42C 110.9 . . ?
C46 C45 H42C 110.9 . . ?
O26 C45 H42D 110.9 . . ?
C46 C45 H42D 110.9 . . ?
H42C C45 H42D 108.9 . . ?
C45 C46 C47 103.7 . . ?
C45 C46 H42K 111.0 . . ?
C47 C46 H42K 111.0 . . ?
C45 C46 H42L 111.0 . . ?
C47 C46 H42L 111.0 . . ?
H42K C46 H42L 109.0 . . ?
C48 C47 C46 104.4 . . ?
C48 C47 H42M 110.9 . . ?
C46 C47 H42M 110.9 . . ?
C48 C47 H42N 110.9 . . ?
C46 C47 H42N 110.9 . . ?
H42M C47 H42N 108.9 . . ?
O26 C48 C47 105.4 . . ?
O26 C48 H43J 110.7 . . ?
C47 C48 H43J 110.7 . . ?
O26 C48 H43K 110.7 . . ?
C47 C48 H43K 110.7 . . ?
H43J C48 H43K 108.8 . . ?
C49 O27 C52 109.0(4) . . ?
O27 C49 C50 106.7(4) . . ?
O27 C49 H42A 110.4 . . ?
C50 C49 H42A 110.4 . . ?
O27 C49 H42B 110.4 . . ?
C50 C49 H42B 110.4 . . ?
H42A C49 H42B 108.6 . . ?
C51 C50 C49 102.4(4) . . ?
C51 C50 H42E 111.3 . . ?
C49 C50 H42E 111.3 . . ?
C51 C50 H42F 111.3 . . ?
C49 C50 H42F 111.3 . . ?
H42E C50 H42F 109.2 . . ?
C50 C51 C52 101.5(4) . . ?
C50 C51 H42G 111.5 . . ?
C52 C51 H42G 111.5 . . ?
C50 C51 H42H 111.5 . . ?
C52 C51 H42H 111.5 . . ?
H42G C51 H42H 109.3 . . ?
O27 C52 C51 107.1(4) . . ?
O27 C52 H42I 110.3 . . ?
C51 C52 H42I 110.3 . . ?
O27 C52 H42J 110.3 . . ?
C51 C52 H42J 110.3 . . ?
H42I C52 H42J 108.6 . . ?
C56 O28 C53 100.5(6) . . ?
C54 C53 O28 102.7(6) . . ?
C54 C53 H43M 111.2 . . ?
O28 C53 H43M 111.2 . . ?
C54 C53 H43G 111.2 . . ?
O28 C53 H43G 111.2 . . ?
H43M C53 H43G 109.1 . . ?
C55 C54 C53 108.5(7) . . ?
C55 C54 H43E 110.0 . . ?
C53 C54 H43E 110.0 . . ?
C55 C54 H43F 110.0 . . ?
C53 C54 H43F 110.0 . . ?
H43E C54 H43F 108.4 . . ?
C56 C55 C54 109.2(6) . . ?
C56 C55 H55A 109.8 . . ?
C54 C55 H55A 109.8 . . ?
C56 C55 H55B 109.8 . . ?
C54 C55 H55B 109.8 . . ?
H55A C55 H55B 108.3 . . ?
C55 C56 O28 104.9(6) . . ?
C55 C56 H43H 110.8 . . ?
O28 C56 H43H 110.8 . . ?
C55 C56 H43I 110.8 . . ?
O28 C56 H43I 110.8 . . ?
H43H C56 H43I 108.8 . . ?
C64 O30 C61 103.5(5) . . ?
O30 C61 C62 103.6(5) . . ?
O30 C61 H61A 111.1 . . ?
C62 C61 H61A 111.1 . . ?
O30 C61 H61B 111.1 . . ?
C62 C61 H61B 111.1 . . ?
H61A C61 H61B 109.0 . . ?
C63 C62 C61 102.3(5) . . ?
C63 C62 H62A 111.3 . . ?
C61 C62 H62A 111.3 . . ?
C63 C62 H62B 111.3 . . ?
C61 C62 H62B 111.3 . . ?
H62A C62 H62B 109.2 . . ?
C64 C63 C62 107.4(5) . . ?
C64 C63 H63A 110.2 . . ?
C62 C63 H63A 110.2 . . ?
C64 C63 H63B 110.2 . . ?
C62 C63 H63B 110.2 . . ?
H63A C63 H63B 108.5 . . ?
O30 C64 C63 108.5(5) . . ?
O30 C64 H64A 110.0 . . ?
C63 C64 H64A 110.0 . . ?
O30 C64 H64B 110.0 . . ?
C63 C64 H64B 110.0 . . ?
H64A C64 H64B 108.4 . . ?
C41 O25 C44 104.2(3) . . ?
O25 C41 C42 104.4(3) . . ?
O25 C41 H24M 110.9 . . ?
C42 C41 H24M 110.9 . . ?
O25 C41 H24N 110.9 . . ?
C42 C41 H24N 110.9 . . ?
H24M C41 H24N 108.9 . . ?
C41 C42 C43 103.9(3) . . ?
C41 C42 H24I 111.0 . . ?
C43 C42 H24I 111.0 . . ?
C41 C42 H24J 111.0 . . ?
C43 C42 H24J 111.0 . . ?
H24I C42 H24J 109.0 . . ?
C44 C43 C42 104.0(3) . . ?
C44 C43 H24C 111.0 . . ?
C42 C43 H24C 111.0 . . ?
C44 C43 H24D 111.0 . . ?
C42 C43 H24D 111.0 . . ?
H24C C43 H24D 109.0 . . ?
O25 C44 C43 105.7(3) . . ?
O25 C44 H24A 110.6 . . ?
C43 C44 H24A 110.6 . . ?
O25 C44 H24B 110.6 . . ?
C43 C44 H24B 110.6 . . ?
H24A C44 H24B 108.7 . . ?
C60A O29A C57A 113.5 . . ?
O29A C57A C58A 100.1 . . ?
O29A C57A H57A 111.8 . . ?
C58A C57A H57A 111.8 . . ?
O29A C57A H57B 111.8 . . ?
C58A C57A H57B 111.8 . . ?
H57A C57A H57B 109.5 . . ?
C59A C58A C57A 106.7 . . ?
C59A C58A H58A 110.4 . . ?
C57A C58A H58A 110.4 . . ?
C59A C58A H58B 110.4 . . ?
C57A C58A H58B 110.4 . . ?
H58A C58A H58B 108.6 . . ?
C58A C59A C60A 102.2 . . ?
C58A C59A H59A 111.3 . . ?
C60A C59A H59A 111.3 . . ?
C58A C59A H59B 111.3 . . ?
C60A C59A H59B 111.3 . . ?
H59A C59A H59B 109.2 . . ?
O29A C60A C59A 100.5 . . ?
O29A C60A H60A 111.7 . . ?
C59A C60A H60A 111.7 . . ?
O29A C60A H60B 111.7 . . ?
C59A C60A H60B 111.7 . . ?
H60A C60A H60B 109.4 . . ?
C60B O29B C57B 104.6 . . ?
O29B C57B C58B 113.4 . . ?
O29B C57B H57C 108.9 . . ?
C58B C57B H57C 108.9 . . ?
O29B C57B H57D 108.9 . . ?
C58B C57B H57D 108.9 . . ?
H57C C57B H57D 107.7 . . ?
C57B C58B C59B 103.8 . . ?
C57B C58B H58C 111.0 . . ?
C59B C58B H58C 111.0 . . ?
C57B C58B H58D 111.0 . . ?
C59B C58B H58D 111.0 . . ?
H58C C58B H58D 109.0 . . ?
C60B C59B C58B 104.3 . . ?
C60B C59B H59C 110.9 . . ?
C58B C59B H59C 110.9 . . ?
C60B C59B H59D 110.9 . . ?
C58B C59B H59D 110.9 . . ?
H59C C59B H59D 108.9 . . ?
O29B C60B C59B 112.9 . . ?
O29B C60B H60C 109.0 . . ?
C59B C60B H60C 109.0 . . ?
O29B C60B H60D 109.0 . . ?
C59B C60B H60D 109.0 . . ?
H60C C60B H60D 107.8 . . ?
H311 O31 H312 140.1(8) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C11 1.966(4) . ?
Fe1 N13 1.967(3) . ?
Fe1 N14 1.978(3) . ?
Fe1 N11 1.982(3) . ?
Fe1 N12 1.988(3) . ?
Fe1 C12 1.993(4) . ?
K1 O4 2.690(3) . ?
K1 O1 2.692(3) . ?
K1 O2 2.752(3) . ?
K1 O6 2.765(3) . ?
K1 N16 2.848(3) . ?
K1 O3 2.896(3) . ?
K1 O5 3.070(3) . ?
N11 C1A1 1.368(4) . ?
N11 C1A2 1.371(4) . ?
N12 C1A4 1.371(4) . ?
N12 C1A3 1.373(4) . ?
N13 C1A5 1.378(4) . ?
N13 C1A6 1.380(4) . ?
N14 C1A7 1.371(4) . ?
N14 C1A8 1.374(4) . ?
N15 C11 1.158(5) . ?
N16 C12 1.161(5) . ?
C1A1 C1M4 1.402(4) . ?
C1A1 C1B1 1.440(4) . ?
C1A2 C1M1 1.400(4) . ?
C1A2 C1B2 1.444(4) . ?
C1A3 C1M1 1.392(4) . ?
C1A3 C1B3 1.437(4) . ?
C1A4 C1M2 1.398(4) . ?
C1A4 C1B4 1.447(5) . ?
C1A5 C1M2 1.395(5) . ?
C1A5 C1B5 1.444(4) . ?
C1A6 C1M3 1.394(5) . ?
C1A6 C1B6 1.446(4) . ?
C1A7 C1M3 1.402(4) . ?
C1A7 C1B7 1.439(5) . ?
C1A8 C1M4 1.396(4) . ?
C1A8 C1B8 1.441(5) . ?
C1B1 C1B2 1.355(5) . ?
C1B1 H1BA 0.9500 . ?
C1B2 H1BF 0.9500 . ?
C1B3 C1B4 1.355(5) . ?
C1B3 H1BE 0.9500 . ?
C1B4 H1BD 0.9500 . ?
C1B5 C1B6 1.351(5) . ?
C1B5 H1BG 0.9500 . ?
C1B6 H1BH 0.9500 . ?
C1B7 C1B8 1.359(5) . ?
C1B7 H1BC 0.9500 . ?
C1B8 H1BB 0.9500 . ?
C1M1 C13 1.503(4) . ?
C1M2 C112 1.508(4) . ?
C1M3 C121 1.502(4) . ?
C1M4 C130 1.502(4) . ?
C13 C14 1.400(5) . ?
C13 C110 1.408(5) . ?
C14 C16 1.402(5) . ?
C14 C15 1.509(6) . ?
C15 H15I 0.9800 . ?
C15 H15J 0.9800 . ?
C15 H15K 0.9800 . ?
C16 C17 1.387(6) . ?
C16 H16A 0.9500 . ?
C17 C19 1.388(6) . ?
C17 C18 1.515(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C110 1.404(5) . ?
C19 H19A 0.9500 . ?
C110 C111 1.504(6) . ?
C111 H11C 0.9800 . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C112 C113 1.399(5) . ?
C112 C119 1.404(5) . ?
C113 C115 1.401(5) . ?
C113 C114 1.508(5) . ?
C114 H11F 0.9800 . ?
C114 H11G 0.9800 . ?
C114 H11H 0.9800 . ?
C115 C116 1.389(5) . ?
C115 H11A 0.9500 . ?
C116 C118 1.384(6) . ?
C116 C117 1.519(5) . ?
C117 H11I 0.9800 . ?
C117 H11J 0.9800 . ?
C117 H11K 0.9800 . ?
C118 C119 1.390(5) . ?
C118 H11B 0.9500 . ?
C119 C120 1.508(5) . ?
C120 H12C 0.9800 . ?
C120 H12D 0.9800 . ?
C120 H12E 0.9800 . ?
C121 C128 1.403(5) . ?
C121 C122 1.407(5) . ?
C122 C124 1.402(5) . ?
C122 C123 1.506(6) . ?
C123 H12I 0.9800 . ?
C123 H12J 0.9800 . ?
C123 H12K 0.9800 . ?
C124 C125 1.373(6) . ?
C124 H12B 0.9500 . ?
C125 C127 1.387(5) . ?
C125 C126 1.521(5) . ?
C126 H12L 0.9800 . ?
C126 H12M 0.9800 . ?
C126 H12N 0.9800 . ?
C127 C128 1.396(5) . ?
C127 H12A 0.9500 . ?
C128 C129 1.502(5) . ?
C129 H12F 0.9800 . ?
C129 H12G 0.9800 . ?
C129 H12H 0.9800 . ?
C130 C131 1.400(5) . ?
C130 C137 1.412(5) . ?
C131 C133 1.402(4) . ?
C131 C132 1.514(5) . ?
C132 H13F 0.9800 . ?
C132 H13G 0.9800 . ?
C132 H13H 0.9800 . ?
C133 C134 1.391(5) . ?
C133 H13A 0.9500 . ?
C134 C136 1.393(6) . ?
C134 C135 1.514(5) . ?
C135 H13C 0.9800 . ?
C135 H13D 0.9800 . ?
C135 H13E 0.9800 . ?
C136 C137 1.393(5) . ?
C136 H13B 0.9500 . ?
C137 C138 1.514(5) . ?
C138 H13I 0.9800 . ?
C138 H13J 0.9800 . ?
C138 H13K 0.9800 . ?
C139 O5 1.430(5) . ?
C139 C140 1.519(5) . ?
C139 H13L 0.9900 . ?
C139 H13M 0.9900 . ?
C140 O6 1.425(4) . ?
C140 H14A 0.9900 . ?
C140 H14B 0.9900 . ?
C141 O6 1.431(4) . ?
C141 C142 1.514(5) . ?
C141 H43C 0.9900 . ?
C141 H43D 0.9900 . ?
C142 O1 1.430(4) . ?
C142 H70A 0.9900 . ?
C142 H70B 0.9900 . ?
C143 O1 1.429(5) . ?
C143 C144 1.497(5) . ?
C143 H43A 0.9900 . ?
C143 H43B 0.9900 . ?
C144 O2 1.433(4) . ?
C144 H93A 0.9900 . ?
C144 H93B 0.9900 . ?
C145 O2 1.431(4) . ?
C145 C146 1.510(6) . ?
C145 H15E 1.0948 . ?
C145 H15F 1.0948 . ?
C146 O3 1.442(5) . ?
C146 H15C 0.9900 . ?
C146 H15D 0.9900 . ?
C147 O3 1.424(5) . ?
C147 C148 1.502(6) . ?
C147 H94A 0.9900 . ?
C147 H94B 0.9900 . ?
C148 O4 1.420(5) . ?
C148 H14M 0.9900 . ?
C148 H14E 0.9900 . ?
C149 O4 1.429(5) . ?
C149 C150 1.496(5) . ?
C149 H15G 0.9900 . ?
C149 H15H 0.9900 . ?
C150 O5 1.428(5) . ?
C150 H14C 0.9900 . ?
C150 H14D 0.9900 . ?
Fe2 N23 1.957(3) . ?
Fe2 N24 1.970(3) . ?
Fe2 N22 1.971(3) . ?
Fe2 C21 1.973(4) . ?
Fe2 C22 1.982(4) . ?
Fe2 N21 1.982(3) . ?
K2 O8 2.726(3) . ?
K2 O10 2.742(3) . ?
K2 O12B 2.76(2) . ?
K2 O7 2.789(3) . ?
K2 N26 2.814(4) . ?
K2 O9 2.838(3) . ?
K2 O11B 2.912(9) . ?
K2 O12A 2.928(12) . ?
K2 O11A 2.981(5) . ?
N21 C2A1 1.366(4) . ?
N21 C2A2 1.369(4) . ?
N22 C2A3 1.368(4) . ?
N22 C2A4 1.376(4) . ?
N23 C2A6 1.377(4) . ?
N23 C2A5 1.378(4) . ?
N24 C2A7 1.366(4) . ?
N24 C2A8 1.378(4) . ?
N25 C21 1.157(5) . ?
N26 C22 1.158(5) . ?
C2A1 C2M4 1.403(5) . ?
C2A1 C2B1 1.444(4) . ?
C2A2 C2M1 1.399(5) . ?
C2A2 C2B2 1.448(4) . ?
C2A3 C2M1 1.400(5) . ?
C2A3 C2B3 1.441(5) . ?
C2A4 C2M2 1.402(5) . ?
C2A4 C2B4 1.442(5) . ?
C2A5 C2M2 1.397(5) . ?
C2A5 C2B5 1.441(5) . ?
C2A6 C2M3 1.397(5) . ?
C2A6 C2B6 1.445(5) . ?
C2A7 C2M3 1.403(5) . ?
C2A7 C2B7 1.452(5) . ?
C2A8 C2M4 1.398(4) . ?
C2A8 C2B8 1.437(5) . ?
C2B1 C2B2 1.352(5) . ?
C2B1 H2BD 0.9500 . ?
C2B2 H2BH 0.9500 . ?
C2B3 C2B4 1.357(5) . ?
C2B3 H2BC 0.9500 . ?
C2B4 H2BA 0.9500 . ?
C2B5 C2B6 1.350(5) . ?
C2B5 H2BB 0.9500 . ?
C2B6 H2BE 0.9500 . ?
C2B7 C2B8 1.356(5) . ?
C2B7 H2BF 0.9500 . ?
C2B8 H2BG 0.9500 . ?
C2M1 C23 1.500(4) . ?
C2M2 C212 1.507(5) . ?
C2M3 C221 1.504(5) . ?
C2M4 C230 1.499(4) . ?
C23 C24 1.395(6) . ?
C23 C210 1.417(5) . ?
C24 C26 1.395(5) . ?
C24 C25 1.514(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.384(7) . ?
C26 H26A 0.9500 . ?
C27 C29 1.385(8) . ?
C27 C28 1.516(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C210 1.403(6) . ?
C29 H29A 0.9500 . ?
C210 C211 1.495(7) . ?
C211 H21I 0.9800 . ?
C211 H21J 0.9800 . ?
C211 H21K 0.9800 . ?
C212 C219 1.399(5) . ?
C212 C213 1.402(5) . ?
C213 C215 1.399(5) . ?
C213 C214 1.504(5) . ?
C214 H21A 0.9800 . ?
C214 H21B 0.9800 . ?
C214 H21C 0.9800 . ?
C215 C216 1.382(6) . ?
C215 H21D 0.9500 . ?
C216 C218 1.393(6) . ?
C216 C217 1.508(5) . ?
C217 H21F 0.9800 . ?
C217 H21G 0.9800 . ?
C217 H21H 0.9800 . ?
C218 C219 1.395(5) . ?
C218 H21E 0.9500 . ?
C219 C220 1.517(5) . ?
C220 H22A 0.9800 . ?
C220 H22B 0.9800 . ?
C220 H22C 0.9800 . ?
C221 C222 1.396(7) . ?
C221 C228 1.411(6) . ?
C222 C224 1.402(5) . ?
C222 C223 1.505(6) . ?
C223 H22F 0.9800 . ?
C223 H22G 0.9800 . ?
C223 H22H 0.9800 . ?
C224 C225 1.390(7) . ?
C224 H22D 0.9500 . ?
C225 C227 1.376(7) . ?
C225 C226 1.524(6) . ?
C226 H22L 0.9800 . ?
C226 H22M 0.9800 . ?
C226 H22N 0.9800 . ?
C227 C228 1.404(5) . ?
C227 H22E 0.9500 . ?
C228 C229 1.486(7) . ?
C229 H22I 0.9800 . ?
C229 H22J 0.9800 . ?
C229 H22K 0.9800 . ?
C230 C231 1.400(5) . ?
C230 C237 1.401(5) . ?
C231 C233 1.397(5) . ?
C231 C232 1.510(5) . ?
C232 H23C 0.9800 . ?
C232 H23D 0.9800 . ?
C232 H23E 0.9800 . ?
C233 C234 1.390(5) . ?
C233 H23B 0.9500 . ?
C234 C236 1.385(6) . ?
C234 C235 1.511(5) . ?
C235 H23I 0.9800 . ?
C235 H23J 0.9800 . ?
C235 H23K 0.9800 . ?
C236 C237 1.402(5) . ?
C236 H23A 0.9500 . ?
C237 C238 1.507(6) . ?
C238 H23F 0.9800 . ?
C238 H23G 0.9800 . ?
C238 H23H 0.9800 . ?
C239 O7 1.418(5) . ?
C239 C240 1.514(6) . ?
C239 H16C 0.9900 . ?
C239 H16D 0.9900 . ?
C240 O8 1.419(5) . ?
C240 H15A 0.9900 . ?
C240 H15B 0.9900 . ?
C241 O8 1.426(4) . ?
C241 C242 1.497(6) . ?
C241 H41A 0.9900 . ?
C241 H41B 0.9900 . ?
C242 O9 1.431(5) . ?
C242 H24O 0.9900 . ?
C242 H24P 0.9900 . ?
C243 O9 1.415(5) . ?
C243 C244 1.492(6) . ?
C243 H24Q 0.9900 . ?
C243 H24R 0.9900 . ?
C244 O10 1.397(5) . ?
C244 H18F 0.9900 . ?
C244 H18G 0.9900 . ?
C245 C26B 1.407(19) . ?
C245 O10 1.408(5) . ?
C245 C26A 1.507(10) . ?
C245 H18I 0.9900 . ?
C245 H18J 0.9900 . ?
C248 O12B 1.36(3) . ?
C248 O12A 1.447(13) . ?
C248 C249 1.487(6) . ?
C248 H24K 0.9411 . ?
C248 H24L 0.9411 . ?
C249 O7 1.412(5) . ?
C249 H18D 0.9900 . ?
C249 H18E 0.9900 . ?
C1A O12A 1.427(14) . ?
C1A C27A 1.466(11) . ?
C1A H1A1 0.9900 . ?
C1A H1A2 0.9900 . ?
C27A O11A 1.483(9) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C26A O11A 1.338(10) . ?
C26A H26B 0.9900 . ?
C26A H26C 0.9900 . ?
C1B C27B 1.41(2) . ?
C1B O12B 1.54(3) . ?
C1B H1B1 0.9110 . ?
C1B H1B2 0.9110 . ?
C27B O11B 1.35(2) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C26B O11B 1.49(2) . ?
C26B H26D 0.9900 . ?
C26B H26E 0.9900 . ?
Fe3 N34 1.962(3) . ?
Fe3 N33 1.965(3) . ?
Fe3 C31 1.971(4) . ?
Fe3 N32 1.972(3) . ?
Fe3 N31 1.981(3) . ?
Fe3 C32 1.984(4) . ?
K3 O23 2.519(16) . ?
K3 O24 2.583(16) . ?
K3 O15 2.695(4) . ?
K3 O22 2.736(17) . ?
K3 O13 2.751(3) . ?
K3 N36 2.768(4) . ?
K3 O18 2.768(4) . ?
K3 O14 2.784(3) . ?
K3 O19 2.828(14) . ?
K3 O17 2.833(4) . ?
K3 O20 2.95(2) . ?
K3 O16A 2.976(5) . ?
N31 C3A1 1.368(4) . ?
N31 C3A2 1.374(4) . ?
N32 C3A3 1.370(4) . ?
N32 C3A4 1.377(4) . ?
N33 C3A5 1.377(4) . ?
N33 C3A6 1.380(4) . ?
N34 C3A7 1.366(4) . ?
N34 C3A8 1.380(4) . ?
N35 C31 1.158(5) . ?
N36 C32 1.158(5) . ?
C3A1 C3M4 1.399(5) . ?
C3A1 C3B1 1.441(5) . ?
C3A2 C3M1 1.398(5) . ?
C3A2 C3B2 1.446(5) . ?
C3A3 C3M1 1.393(5) . ?
C3A3 C3B3 1.448(5) . ?
C3A4 C3M2 1.403(5) . ?
C3A4 C3B4 1.447(5) . ?
C3A5 C3M2 1.393(5) . ?
C3A5 C3B5 1.435(4) . ?
C3A6 C3M3 1.398(5) . ?
C3A6 C3B6 1.447(5) . ?
C3A7 C3M3 1.402(4) . ?
C3A7 C3B7 1.444(5) . ?
C3A8 C3M4 1.388(4) . ?
C3A8 C3B8 1.445(5) . ?
C3B1 C3B2 1.355(5) . ?
C3B1 H3BH 0.9500 . ?
C3B2 H3BG 0.9500 . ?
C3B3 C3B4 1.358(5) . ?
C3B3 H3BC 0.9500 . ?
C3B4 H3BA 0.9500 . ?
C3B5 C3B6 1.352(5) . ?
C3B5 H3BD 0.9500 . ?
C3B6 H3BF 0.9500 . ?
C3B7 C3B8 1.353(5) . ?
C3B7 H3BB 0.9500 . ?
C3B8 H3BE 0.9500 . ?
C3M1 C33 1.501(5) . ?
C3M2 C312 1.508(5) . ?
C3M3 C321 1.504(4) . ?
C3M4 C330 1.502(4) . ?
C33 C34 1.392(5) . ?
C33 C310 1.411(5) . ?
C34 C36 1.393(5) . ?
C34 C35 1.507(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.395(6) . ?
C36 H36A 0.9500 . ?
C37 C39 1.372(7) . ?
C37 C38 1.516(7) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C310 1.383(6) . ?
C39 H39A 0.9500 . ?
C310 C311 1.514(7) . ?
C311 H31I 0.9800 . ?
C311 H31J 0.9800 . ?
C311 H31K 0.9800 . ?
C312 C319 1.407(5) . ?
C312 C313 1.407(5) . ?
C313 C315 1.399(5) . ?
C313 C314 1.506(6) . ?
C314 H31F 0.9800 . ?
C314 H31G 0.9800 . ?
C314 H31H 0.9800 . ?
C315 C316 1.386(6) . ?
C315 H31A 0.9500 . ?
C316 C318 1.398(5) . ?
C316 C317 1.507(5) . ?
C317 H31C 0.9800 . ?
C317 H31D 0.9800 . ?
C317 H31E 0.9800 . ?
C318 C319 1.398(5) . ?
C318 H31B 0.9500 . ?
C319 C320 1.510(5) . ?
C320 H32L 0.9800 . ?
C320 H32M 0.9800 . ?
C320 H32N 0.9800 . ?
C321 C322 1.402(6) . ?
C321 C328 1.410(5) . ?
C322 C324 1.401(5) . ?
C322 C323 1.512(5) . ?
C323 H32E 0.9800 . ?
C323 H32F 0.9800 . ?
C323 H32G 0.9800 . ?
C324 C325 1.398(6) . ?
C324 H32H 0.9500 . ?
C325 C327 1.386(6) . ?
C325 C326 1.513(5) . ?
C326 H32I 0.9800 . ?
C326 H32J 0.9800 . ?
C326 H32K 0.9800 . ?
C327 C328 1.399(5) . ?
C327 H32A 0.9500 . ?
C328 C329 1.503(6) . ?
C329 H32B 0.9800 . ?
C329 H32C 0.9800 . ?
C329 H32D 0.9800 . ?
C330 C337 1.401(5) . ?
C330 C331 1.404(6) . ?
C331 C333 1.405(5) . ?
C331 C332 1.505(6) . ?
C332 H33I 0.9800 . ?
C332 H33J 0.9800 . ?
C332 H33K 0.9800 . ?
C333 C334 1.376(6) . ?
C333 H33E 0.9500 . ?
C334 C336 1.385(6) . ?
C334 C335 1.522(5) . ?
C335 H33F 0.9800 . ?
C335 H33G 0.9800 . ?
C335 H33H 0.9800 . ?
C336 C337 1.396(5) . ?
C336 H33A 0.9500 . ?
C337 C338 1.511(6) . ?
C338 H33B 0.9800 . ?
C338 H33C 0.9800 . ?
C338 H33D 0.9800 . ?
O13 C349 1.426(9) . ?
O13 C339 1.437(6) . ?
O14 C341 1.425(12) . ?
O14 C340 1.441(6) . ?
O15 C343 1.397(8) . ?
O15 C342 1.423(7) . ?
O17 C345 1.403(7) . ?
O17 C346 1.409(7) . ?
O18 C347 1.422(6) . ?
O18 C348 1.433(6) . ?
C339 C340 1.494(8) . ?
C339 H33L 0.9900 . ?
C339 H33M 0.9900 . ?
C340 H34A 0.9900 . ?
C340 H34B 0.9900 . ?
C341 C342 1.517(13) . ?
C341 H34C 0.9900 . ?
C341 H34D 0.9900 . ?
C342 H34E 0.9900 . ?
C342 H34F 0.9900 . ?
C343 C344 1.516(11) . ?
C343 H34G 0.9900 . ?
C343 H34H 0.9900 . ?
C344 O16B 1.06(2) . ?
C344 O16A 1.422(9) . ?
C2A O16A 1.457(11) . ?
C2A C345 1.478(11) . ?
C2A H2A1 0.9900 . ?
C2A H2A2 0.9900 . ?
C2B C345 1.512(10) . ?
C2B O16B 1.76(3) . ?
C2B H2B1 0.9900 . ?
C2B H2B2 0.9900 . ?
C346 C347 1.494(8) . ?
C346 H34M 0.9900 . ?
C346 H34N 0.9900 . ?
C347 H34O 0.9900 . ?
C347 H34P 0.9900 . ?
C348 C349 1.482(9) . ?
C348 H34Q 0.9900 . ?
C348 H34R 0.9900 . ?
C349 H34S 0.9900 . ?
C349 H34T 0.9900 . ?
O19 C361 1.41(3) . ?
O19 C350 1.44(3) . ?
O20 C352 1.40(3) . ?
O20 C351 1.42(3) . ?
O21 C353 1.38(3) . ?
O21 C354 1.40(3) . ?
O22 C356 1.37(3) . ?
O22 C355 1.46(3) . ?
O23 C358 1.36(2) . ?
O23 C357 1.42(3) . ?
O24 C359 1.39(3) . ?
O24 C360 1.44(4) . ?
C350 C351 1.50(3) . ?
C350 H35D 0.9900 . ?
C350 H35E 0.9900 . ?
C351 H35F 0.9900 . ?
C351 H35G 0.9900 . ?
C352 C353 1.43(3) . ?
C352 H35H 0.9900 . ?
C352 H35I 0.9900 . ?
C353 H35J 0.9900 . ?
C353 H35K 0.9900 . ?
C354 C355 1.47(3) . ?
C354 H35L 0.9900 . ?
C354 H35M 0.9900 . ?
C355 H35N 0.9900 . ?
C355 H35O 0.9900 . ?
C356 C357 1.55(3) . ?
C356 H35P 0.9900 . ?
C356 H35Q 0.9900 . ?
C357 H35R 0.9900 . ?
C357 H35S 0.9900 . ?
C358 C359 1.55(3) . ?
C358 H35T 0.9524 . ?
C358 H35U 0.9524 . ?
C359 H35V 0.9900 . ?
C359 H35W 0.9900 . ?
C360 C361 1.54(4) . ?
C360 H36B 0.9900 . ?
C360 H36C 0.9900 . ?
C361 H36D 0.9900 . ?
C361 H36E 0.9900 . ?
O26 C45 1.4348 . ?
O26 C48 1.4391 . ?
C45 C46 1.5160 . ?
C45 H42C 0.9900 . ?
C45 H42D 0.9900 . ?
C46 C47 1.5260 . ?
C46 H42K 0.9900 . ?
C46 H42L 0.9900 . ?
C47 C48 1.5206 . ?
C47 H42M 0.9900 . ?
C47 H42N 0.9900 . ?
C48 H43J 0.9900 . ?
C48 H43K 0.9900 . ?
O27 C49 1.418(6) . ?
O27 C52 1.442(6) . ?
C49 C50 1.524(7) . ?
C49 H42A 0.9900 . ?
C49 H42B 0.9900 . ?
C50 C51 1.513(7) . ?
C50 H42E 0.9900 . ?
C50 H42F 0.9900 . ?
C51 C52 1.524(6) . ?
C51 H42G 0.9900 . ?
C51 H42H 0.9900 . ?
C52 H42I 0.9900 . ?
C52 H42J 0.9900 . ?
O28 C56 1.494(10) . ?
O28 C53 1.564(10) . ?
C53 C54 1.475(10) . ?
C53 H43M 0.9900 . ?
C53 H43G 0.9900 . ?
C54 C55 1.386(11) . ?
C54 H43E 0.9900 . ?
C54 H43F 0.9900 . ?
C55 C56 1.369(10) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H43H 0.9900 . ?
C56 H43I 0.9900 . ?
O30 C64 1.394(7) . ?
O30 C61 1.487(8) . ?
C61 C62 1.547(8) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.496(9) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.442(8) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
O25 C41 1.442(4) . ?
O25 C44 1.443(5) . ?
C41 C42 1.513(6) . ?
C41 H24M 0.9900 . ?
C41 H24N 0.9900 . ?
C42 C43 1.537(6) . ?
C42 H24I 0.9900 . ?
C42 H24J 0.9900 . ?
C43 C44 1.526(6) . ?
C43 H24C 0.9900 . ?
C43 H24D 0.9900 . ?
C44 H24A 0.9900 . ?
C44 H24B 0.9900 . ?
O29A C60A 1.3771 . ?
O29A C57A 1.4319 . ?
C57A C58A 1.6065 . ?
C57A H57A 0.9900 . ?
C57A H57B 0.9900 . ?
C58A C59A 1.5311 . ?
C58A H58A 0.9900 . ?
C58A H58B 0.9900 . ?
C59A C60A 1.6842 . ?
C59A H59A 0.9900 . ?
C59A H59B 0.9900 . ?
C60A H60A 0.9900 . ?
C60A H60B 0.9900 . ?
O29B C60B 1.4345 . ?
O29B C57B 1.4419 . ?
C57B C58B 1.5151 . ?
C57B H57C 0.9900 . ?
C57B H57D 0.9900 . ?
C58B C59B 1.5310 . ?
C58B H58C 0.9900 . ?
C58B H58D 0.9900 . ?
C59B C60B 1.5176 . ?
C59B H59C 0.9900 . ?
C59B H59D 0.9900 . ?
C60B H60C 0.9900 . ?
C60B H60D 0.9900 . ?
O31 H311 0.671(4) . ?
O31 H312 0.663(5) . ?
