#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:36:30 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179148 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/09/4310902.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_4310902
loop_
_publ_author_name
'Habib Nasri'
'Mary K. Ellison'
'Maoyu Shang'
'Charles E. Schulz'
'W. Robert Scheidt'
_publ_section_title
;
 Variable π-Bonding in Iron(II) Porphyrinates with Nitrite, CO, and
 tert-Butyl Isocyanide: Characterization of [Fe(TpivPP)(NO2)(CO)]-
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2932
_journal_page_last               2942
_journal_paper_doi               10.1021/ic035119y
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C89 H105 Cl Fe K N11 O13'
_chemical_formula_weight         1667.24
_chemical_name_common            '[Fe(TpivPP)(NO2)(CO)]-'
_chemical_name_systematic
; 
 fe2nc 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.240(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.548(6)
_cell_length_b                   18.8172(15)
_cell_length_c                   27.187(2)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     17091(4)
_computing_cell_refinement       MADNES
_computing_data_collection       MADNES
_computing_data_reduction        'MADNES (Messerschmitt & Pflugrath, 1987)'
_computing_molecular_graphics    'ORTEP-III for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXTL-v5 (Siemens, 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 8.2/10.9
_diffrn_measured_fraction_theta_full 0.849
_diffrn_measured_fraction_theta_max 0.849
_diffrn_measurement_device_type  'Enraf-Nonius FAST area-detector'
_diffrn_measurement_method       'Ellipsoid-mask fitting'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0759
_diffrn_reflns_av_sigmaI/netI    0.0779
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            52417
_diffrn_reflns_theta_full        27.24
_diffrn_reflns_theta_max         27.24
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.325
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5780
_exptl_absorpt_correction_type   refdelf
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             7056
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.012
_refine_diff_density_min         -0.926
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       0.00022(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment
;
The amide hydrogen atoms were refined with bond-length restraints, 
while others idealized with riding models.
;
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2169
_refine_ls_number_reflns         32440
_refine_ls_number_restraints     167
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1224
_refine_ls_R_factor_gt           0.0775
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0970P)²+39.7447P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1850
_refine_ls_wR_factor_ref         0.2200
_reflns_number_gt                21632
_reflns_number_total             32440
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035119ysi20030923_031529.cif
_cod_data_source_block           fe2nc
_cod_database_code               4310902
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 0.351244(16) 0.13602(3) 0.473185(19) 0.02032(12) Uani 1 1 d . . .
N01 N 0.35111(10) 0.24258(19) 0.47501(12) 0.0274(7) Uani 1 1 d . . .
O01 O 0.36008(9) 0.27521(16) 0.51439(11) 0.0356(7) Uani 1 1 d . . .
O02 O 0.34186(10) 0.27846(17) 0.43688(11) 0.0384(7) Uani 1 1 d . . .
C01 C 0.35006(11) 0.0413(2) 0.47369(14) 0.0260(8) Uani 1 1 d . . .
O03 O 0.34744(12) -0.01948(18) 0.47616(13) 0.0494(9) Uani 1 1 d . . .
O1 O 0.53836(10) 0.33062(18) 0.40384(13) 0.0421(8) Uani 1 1 d . . .
O2 O 0.42777(15) 0.3625(2) 0.69476(13) 0.0692(12) Uani 1 1 d . . .
O3 O 0.17101(10) 0.31183(19) 0.56311(14) 0.0510(9) Uani 1 1 d . . .
O4 O 0.28431(12) 0.3841(2) 0.25949(14) 0.0576(10) Uani 1 1 d . . .
N1 N 0.38073(9) 0.14264(17) 0.41305(11) 0.0219(7) Uani 1 1 d . . .
N2 N 0.40356(9) 0.13703(17) 0.51468(11) 0.0208(6) Uani 1 1 d . . .
N3 N 0.32202(9) 0.13565(17) 0.53338(11) 0.0218(7) Uani 1 1 d . . .
N4 N 0.29909(9) 0.13857(18) 0.43136(11) 0.0232(7) Uani 1 1 d . . .
N5 N 0.49445(10) 0.25065(19) 0.42940(13) 0.0281(7) Uani 1 1 d D . .
H5N H 0.4712(6) 0.247(3) 0.4361(17) 0.034 Uiso 1 1 d D . .
N6 N 0.40050(12) 0.2796(2) 0.64146(13) 0.0336(8) Uani 1 1 d D . .
H6N H 0.3929(14) 0.273(3) 0.6122(7) 0.040 Uiso 1 1 d D . .
N7 N 0.20778(11) 0.2422(2) 0.51736(14) 0.0360(9) Uani 1 1 d D . .
H7N H 0.2298(7) 0.240(3) 0.5064(18) 0.043 Uiso 1 1 d D . .
N8 N 0.31130(12) 0.2974(2) 0.30998(13) 0.0367(9) Uani 1 1 d D . .
H8N H 0.3181(15) 0.293(3) 0.3395(6) 0.044 Uiso 1 1 d D . .
C1A C 0.36427(12) 0.1552(2) 0.36584(14) 0.0256(8) Uani 1 1 d . . .
C2A C 0.42116(11) 0.1389(2) 0.41057(14) 0.0243(8) Uani 1 1 d . . .
C3A C 0.44090(11) 0.1320(2) 0.49936(14) 0.0229(8) Uani 1 1 d . . .
C4A C 0.40900(11) 0.1432(2) 0.56506(14) 0.0226(8) Uani 1 1 d . . .
C5A C 0.33827(12) 0.1415(2) 0.58107(14) 0.0241(8) Uani 1 1 d . . .
C6A C 0.28154(11) 0.1296(2) 0.53538(14) 0.0227(8) Uani 1 1 d . . .
C7A C 0.26145(11) 0.1303(2) 0.44636(14) 0.0243(8) Uani 1 1 d . . .
C8A C 0.29337(12) 0.1477(2) 0.38109(14) 0.0254(8) Uani 1 1 d . . .
C1B C 0.39550(12) 0.1604(2) 0.33327(15) 0.0303(9) Uani 1 1 d . . .
H1B1 H 0.3921 0.1698 0.2988 0.036 Uiso 1 1 calc R . .
C2B C 0.43019(12) 0.1497(2) 0.36043(14) 0.0292(9) Uani 1 1 d . . .
H2B1 H 0.4560 0.1494 0.3488 0.035 Uiso 1 1 calc R . .
C3B C 0.47073(12) 0.1353(2) 0.54066(15) 0.0265(8) Uani 1 1 d . . .
H3B1 H 0.4989 0.1326 0.5395 0.032 Uiso 1 1 calc R . .
C4B C 0.45105(12) 0.1430(2) 0.58123(15) 0.0277(9) Uani 1 1 d . . .
H4B1 H 0.4627 0.1475 0.6143 0.033 Uiso 1 1 calc R . .
C5B C 0.30675(12) 0.1392(2) 0.61385(15) 0.0300(9) Uani 1 1 d . . .
H5B1 H 0.3101 0.1426 0.6488 0.036 Uiso 1 1 calc R . .
C6B C 0.27216(12) 0.1315(2) 0.58621(15) 0.0292(9) Uani 1 1 d . . .
H6B1 H 0.2463 0.1280 0.5977 0.035 Uiso 1 1 calc R . .
C7B C 0.23179(12) 0.1337(2) 0.40477(15) 0.0308(9) Uani 1 1 d . . .
H7B1 H 0.2037 0.1290 0.4055 0.037 Uiso 1 1 calc R . .
C8B C 0.25149(12) 0.1449(3) 0.36472(16) 0.0330(10) Uani 1 1 d . . .
H8B1 H 0.2399 0.1500 0.3317 0.040 Uiso 1 1 calc R . .
C1M C 0.44991(11) 0.1304(2) 0.45034(14) 0.0230(8) Uani 1 1 d . . .
C2M C 0.37895(12) 0.1466(2) 0.59661(14) 0.0249(8) Uani 1 1 d . . .
C3M C 0.25306(11) 0.1242(2) 0.49538(14) 0.0241(8) Uani 1 1 d . . .
C4M C 0.32367(12) 0.1578(2) 0.35047(14) 0.0257(8) Uani 1 1 d . . .
C1 C 0.49308(12) 0.1246(2) 0.43972(14) 0.0247(8) Uani 1 1 d . . .
C2 C 0.51222(13) 0.0590(2) 0.44053(16) 0.0304(9) Uani 1 1 d . . .
H2 H 0.4979 0.0176 0.4485 0.036 Uiso 1 1 calc R . .
C3 C 0.55165(12) 0.0526(3) 0.42993(17) 0.0341(10) Uani 1 1 d . . .
H3 H 0.5644 0.0075 0.4311 0.041 Uiso 1 1 calc R . .
C4 C 0.57206(12) 0.1125(3) 0.41770(16) 0.0340(10) Uani 1 1 d . . .
H4 H 0.5989 0.1082 0.4096 0.041 Uiso 1 1 calc R . .
C5 C 0.55437(12) 0.1789(2) 0.41696(15) 0.0298(9) Uani 1 1 d . . .
H5 H 0.5690 0.2199 0.4090 0.036 Uiso 1 1 calc R . .
C6 C 0.51455(12) 0.1850(2) 0.42813(14) 0.0248(8) Uani 1 1 d . . .
C7 C 0.50589(12) 0.3171(2) 0.41817(14) 0.0272(9) Uani 1 1 d . . .
C8 C 0.47495(13) 0.3754(2) 0.42480(14) 0.0287(9) Uani 1 1 d . . .
C9 C 0.49415(15) 0.4277(3) 0.46353(17) 0.0410(11) Uani 1 1 d . . .
H9A H 0.5179 0.4493 0.4512 0.061 Uiso 1 1 calc R . .
H9B H 0.5020 0.4021 0.4943 0.061 Uiso 1 1 calc R . .
H9C H 0.4748 0.4649 0.4698 0.061 Uiso 1 1 calc R . .
C10 C 0.46731(16) 0.4155(3) 0.37589(17) 0.0422(11) Uani 1 1 d . . .
H10A H 0.4929 0.4296 0.3642 0.063 Uiso 1 1 calc R . .
H10B H 0.4513 0.4580 0.3809 0.063 Uiso 1 1 calc R . .
H10C H 0.4528 0.3847 0.3513 0.063 Uiso 1 1 calc R . .
C11 C 0.43538(14) 0.3482(3) 0.44060(18) 0.0394(11) Uani 1 1 d . . .
H11A H 0.4403 0.3208 0.4712 0.059 Uiso 1 1 calc R . .
H11B H 0.4224 0.3178 0.4146 0.059 Uiso 1 1 calc R . .
H11C H 0.4179 0.3886 0.4462 0.059 Uiso 1 1 calc R . .
C12 C 0.39019(11) 0.1538(2) 0.65109(14) 0.0274(9) Uani 1 1 d . . .
C13 C 0.38906(14) 0.0943(3) 0.68085(16) 0.0357(10) Uani 1 1 d . . .
H13 H 0.3828 0.0493 0.6663 0.043 Uiso 1 1 calc R . .
C14 C 0.39697(15) 0.0997(3) 0.73188(17) 0.0450(12) Uani 1 1 d . . .
H14 H 0.3960 0.0589 0.7523 0.054 Uiso 1 1 calc R . .
C15 C 0.40620(14) 0.1647(3) 0.75203(16) 0.0436(12) Uani 1 1 d . . .
H15 H 0.4111 0.1688 0.7869 0.052 Uiso 1 1 calc R . .
C16 C 0.40863(13) 0.2242(3) 0.72350(15) 0.0369(11) Uani 1 1 d . . .
H16 H 0.4158 0.2686 0.7385 0.044 Uiso 1 1 calc R . .
C17 C 0.40049(12) 0.2196(2) 0.67227(14) 0.0293(9) Uani 1 1 d . . .
C18 C 0.41291(14) 0.3470(3) 0.65386(16) 0.0383(11) Uani 1 1 d . . .
C19 C 0.40664(14) 0.4030(2) 0.61341(16) 0.0350(10) Uani 1 1 d . . .
C20 C 0.42382(15) 0.4738(3) 0.6329(2) 0.0464(12) Uani 1 1 d . . .
H20A H 0.4201 0.5098 0.6068 0.070 Uiso 1 1 calc R . .
H20B H 0.4524 0.4683 0.6430 0.070 Uiso 1 1 calc R . .
H20C H 0.4099 0.4888 0.6613 0.070 Uiso 1 1 calc R . .
C21 C 0.36150(14) 0.4105(3) 0.59800(18) 0.0422(11) Uani 1 1 d . . .
H21A H 0.3516 0.3672 0.5810 0.063 Uiso 1 1 calc R . .
H21B H 0.3570 0.4513 0.5757 0.063 Uiso 1 1 calc R . .
H21C H 0.3472 0.4180 0.6274 0.063 Uiso 1 1 calc R . .
C22 C 0.42762(15) 0.3814(3) 0.56783(17) 0.0411(11) Uani 1 1 d . . .
H22A H 0.4259 0.4205 0.5439 0.062 Uiso 1 1 calc R . .
H22B H 0.4146 0.3392 0.5527 0.062 Uiso 1 1 calc R . .
H22C H 0.4558 0.3708 0.5778 0.062 Uiso 1 1 calc R . .
C23 C 0.21034(11) 0.1160(2) 0.50618(15) 0.0269(9) Uani 1 1 d . . .
C24 C 0.19223(13) 0.0495(2) 0.50594(16) 0.0324(9) Uani 1 1 d . . .
H24 H 0.2065 0.0088 0.4966 0.039 Uiso 1 1 calc R . .
C25 C 0.15375(13) 0.0419(3) 0.51917(17) 0.0385(11) Uani 1 1 d . . .
H25 H 0.1416 -0.0038 0.5190 0.046 Uiso 1 1 calc R . .
C26 C 0.13307(13) 0.1006(3) 0.53258(17) 0.0391(11) Uani 1 1 d . . .
H26 H 0.1067 0.0951 0.5421 0.047 Uiso 1 1 calc R . .
C27 C 0.14982(13) 0.1674(3) 0.53249(16) 0.0350(10) Uani 1 1 d . . .
H27 H 0.1350 0.2075 0.5416 0.042 Uiso 1 1 calc R . .
C28 C 0.18855(12) 0.1761(2) 0.51902(15) 0.0297(9) Uani 1 1 d . . .
C29 C 0.19979(13) 0.3046(2) 0.53922(16) 0.0313(9) Uani 1 1 d . . .
C30 C 0.22836(13) 0.3664(2) 0.53149(16) 0.0332(10) Uani 1 1 d . . .
C31 C 0.23514(18) 0.4082(3) 0.57970(19) 0.0544(14) Uani 1 1 d . . .
H31A H 0.2479 0.3774 0.6056 0.082 Uiso 1 1 calc R . .
H31B H 0.2094 0.4250 0.5895 0.082 Uiso 1 1 calc R . .
H31C H 0.2525 0.4490 0.5749 0.082 Uiso 1 1 calc R . .
C32 C 0.20801(18) 0.4150(3) 0.4922(2) 0.0544(14) Uani 1 1 d . . .
H32A H 0.2025 0.3885 0.4613 0.082 Uiso 1 1 calc R . .
H32B H 0.2256 0.4552 0.4867 0.082 Uiso 1 1 calc R . .
H32C H 0.1828 0.4327 0.5032 0.082 Uiso 1 1 calc R . .
C33 C 0.26906(15) 0.3421(3) 0.5164(2) 0.0528(14) Uani 1 1 d . . .
H33A H 0.2815 0.3097 0.5415 0.079 Uiso 1 1 calc R . .
H33B H 0.2864 0.3835 0.5134 0.079 Uiso 1 1 calc R . .
H33C H 0.2653 0.3174 0.4846 0.079 Uiso 1 1 calc R . .
C34 C 0.31244(12) 0.1705(2) 0.29647(14) 0.0288(9) Uani 1 1 d . . .
C35 C 0.30821(13) 0.1131(3) 0.26438(15) 0.0344(10) Uani 1 1 d . . .
H35 H 0.3101 0.0662 0.2774 0.041 Uiso 1 1 calc R . .
C36 C 0.30124(14) 0.1226(3) 0.21378(17) 0.0411(11) Uani 1 1 d . . .
H36 H 0.2982 0.0828 0.1923 0.049 Uiso 1 1 calc R . .
C37 C 0.29887(16) 0.1900(3) 0.19544(17) 0.0470(13) Uani 1 1 d . . .
H37 H 0.2950 0.1971 0.1607 0.056 Uiso 1 1 calc R . .
C38 C 0.30198(15) 0.2480(3) 0.22643(16) 0.0435(12) Uani 1 1 d . . .
H38 H 0.3002 0.2945 0.2129 0.052 Uiso 1 1 calc R . .
C39 C 0.30767(13) 0.2392(2) 0.27732(15) 0.0324(10) Uani 1 1 d . . .
C40 C 0.29978(14) 0.3660(3) 0.29980(17) 0.0384(11) Uani 1 1 d . . .
C41 C 0.30764(14) 0.4194(3) 0.34199(17) 0.0377(10) Uani 1 1 d . . .
C42 C 0.35173(15) 0.4188(3) 0.3609(2) 0.0480(12) Uani 1 1 d . . .
H42A H 0.3679 0.4306 0.3338 0.072 Uiso 1 1 calc R . .
H42B H 0.3591 0.3715 0.3737 0.072 Uiso 1 1 calc R . .
H42C H 0.3566 0.4540 0.3873 0.072 Uiso 1 1 calc R . .
C43 C 0.29614(18) 0.4931(3) 0.3221(2) 0.0583(15) Uani 1 1 d . . .
H43A H 0.3122 0.5047 0.2948 0.087 Uiso 1 1 calc R . .
H43B H 0.3012 0.5283 0.3485 0.087 Uiso 1 1 calc R . .
H43C H 0.2677 0.4936 0.3102 0.087 Uiso 1 1 calc R . .
C44 C 0.28234(16) 0.4014(3) 0.3840(2) 0.0496(13) Uani 1 1 d . . .
H44A H 0.2903 0.3548 0.3977 0.074 Uiso 1 1 calc R . .
H44B H 0.2540 0.4002 0.3714 0.074 Uiso 1 1 calc R . .
H44C H 0.2864 0.4376 0.4099 0.074 Uiso 1 1 calc R . .
Fe2 Fe 0.861836(15) 0.14530(3) 0.929236(19) 0.02056(12) Uani 1 1 d . A .
N02 N 0.86190(10) 0.24833(19) 0.94864(13) 0.0319(8) Uani 1 1 d D . .
O04 O 0.8326(2) 0.2855(4) 0.9423(3) 0.051(2) Uani 0.458(7) 1 d PD A 1
O05 O 0.8928(2) 0.2749(4) 0.9721(3) 0.053(3) Uani 0.458(7) 1 d PD A 1
O04A O 0.8665(2) 0.2959(3) 0.9171(2) 0.052(2) Uani 0.542(7) 1 d PD A 2
O05A O 0.8554(2) 0.2688(3) 0.9901(2) 0.051(2) Uani 0.542(7) 1 d PD A 2
C02 C 0.86185(12) 0.0538(2) 0.91135(15) 0.0282(9) Uani 1 1 d . . .
O06 O 0.86141(11) -0.00378(18) 0.89821(14) 0.0499(9) Uani 1 1 d . A .
O5 O 0.65854(9) 0.34571(18) 0.86353(13) 0.0425(8) Uani 1 1 d . A .
O6 O 0.91379(15) 0.4404(2) 0.75545(15) 0.0726(13) Uani 1 1 d . A .
O7 O 1.04885(11) 0.3247(2) 1.05074(16) 0.0576(10) Uani 1 1 d . A .
O8 O 0.76993(16) 0.2771(3) 1.15361(18) 0.0875(16) Uani 1 1 d . A .
N9 N 0.81053(9) 0.13210(17) 0.96044(11) 0.0228(7) Uani 1 1 d . . .
N10 N 0.83062(9) 0.17002(18) 0.86569(12) 0.0235(7) Uani 1 1 d . . .
N11 N 0.91300(9) 0.16207(17) 0.89846(11) 0.0221(7) Uani 1 1 d . . .
N12 N 0.89297(9) 0.12524(17) 0.99361(11) 0.0219(7) Uani 1 1 d . . .
N13 N 0.71156(10) 0.2712(2) 0.87468(14) 0.0343(8) Uani 1 1 d D A .
H13N H 0.7353(5) 0.266(3) 0.8843(17) 0.041 Uiso 1 1 d D . .
N14 N 0.88896(12) 0.3418(2) 0.78816(13) 0.0341(8) Uani 1 1 d D A .
H14N H 0.8811(14) 0.326(3) 0.8138(11) 0.041 Uiso 1 1 d D . .
N15 N 1.00182(11) 0.2475(2) 1.01971(15) 0.0371(9) Uani 1 1 d D A .
H15N H 0.9796(7) 0.250(3) 1.0045(16) 0.045 Uiso 1 1 d D . .
N16 N 0.80645(12) 0.2177(2) 1.10217(13) 0.0371(9) Uani 1 1 d D A .
H16N H 0.8172(14) 0.221(3) 1.0763(11) 0.044 Uiso 1 1 d D . .
C9A C 0.80653(11) 0.1170(2) 1.00879(14) 0.0240(8) Uani 1 1 d . A .
C10A C 0.77220(11) 0.1346(2) 0.93759(14) 0.0234(8) Uani 1 1 d . A .
C11A C 0.79001(12) 0.1669(2) 0.85511(15) 0.0307(9) Uani 1 1 d . A .
C12A C 0.84558(12) 0.1901(2) 0.82248(14) 0.0269(9) Uani 1 1 d . A .
C13A C 0.91687(12) 0.1833(2) 0.85094(14) 0.0242(8) Uani 1 1 d . A .
C14A C 0.95111(11) 0.1535(2) 0.91996(14) 0.0247(8) Uani 1 1 d . A .
C15A C 0.93407(11) 0.1250(2) 1.00336(14) 0.0227(8) Uani 1 1 d . A .
C16A C 0.87821(12) 0.1128(2) 1.03816(13) 0.0237(8) Uani 1 1 d . A .
C9B C 0.76479(12) 0.1097(2) 1.01633(15) 0.0308(9) Uani 1 1 d . . .
H9B1 H 0.7541 0.0994 1.0467 0.037 Uiso 1 1 calc R A .
C10B C 0.74385(12) 0.1201(2) 0.97274(15) 0.0271(9) Uani 1 1 d . A .
H101 H 0.7156 0.1182 0.9662 0.033 Uiso 1 1 calc R . .
C11B C 0.77936(13) 0.1856(3) 0.80452(17) 0.0443(13) Uani 1 1 d . . .
H111 H 0.7530 0.1874 0.7884 0.053 Uiso 1 1 calc R A .
C12B C 0.81340(13) 0.1999(3) 0.78409(17) 0.0397(11) Uani 1 1 d . A .
H121 H 0.8158 0.2138 0.7509 0.048 Uiso 1 1 calc R . .
C13B C 0.95865(12) 0.1878(2) 0.84298(16) 0.0323(10) Uani 1 1 d . . .
H131 H 0.9693 0.2014 0.8132 0.039 Uiso 1 1 calc R A .
C14B C 0.97961(12) 0.1694(2) 0.88508(16) 0.0319(9) Uani 1 1 d . A .
H141 H 1.0079 0.1672 0.8909 0.038 Uiso 1 1 calc R . .
C15B C 0.94446(12) 0.1120(2) 1.05486(14) 0.0266(8) Uani 1 1 d . . .
H151 H 0.9708 0.1088 1.0708 0.032 Uiso 1 1 calc R A .
C16B C 0.91052(12) 0.1052(2) 1.07630(14) 0.0272(9) Uani 1 1 d . A .
H161 H 0.9081 0.0968 1.1104 0.033 Uiso 1 1 calc R . .
C5M C 0.76203(12) 0.1492(2) 0.88802(15) 0.0276(9) Uani 1 1 d . . .
C6M C 0.88574(12) 0.1973(2) 0.81542(14) 0.0256(8) Uani 1 1 d . . .
C7M C 0.96149(11) 0.1356(2) 0.96896(14) 0.0237(8) Uani 1 1 d . . .
C8M C 0.83763(12) 0.1086(2) 1.04597(14) 0.0250(8) Uani 1 1 d . . .
C45 C 0.71926(12) 0.1449(2) 0.86799(15) 0.0302(9) Uani 1 1 d . A .
C46 C 0.70327(13) 0.0786(3) 0.85291(18) 0.0392(11) Uani 1 1 d . . .
H46 H 0.7197 0.0376 0.8568 0.047 Uiso 1 1 calc R A .
C47 C 0.66432(14) 0.0717(3) 0.8327(2) 0.0446(12) Uani 1 1 d . A .
H47 H 0.6543 0.0266 0.8220 0.054 Uiso 1 1 calc R . .
C48 C 0.64008(13) 0.1307(3) 0.82807(18) 0.0397(11) Uani 1 1 d . . .
H48 H 0.6130 0.1260 0.8148 0.048 Uiso 1 1 calc R A .
C49 C 0.65465(12) 0.1968(3) 0.84249(16) 0.0346(10) Uani 1 1 d . A .
H49 H 0.6376 0.2372 0.8391 0.041 Uiso 1 1 calc R . .
C50 C 0.69443(12) 0.2044(2) 0.86206(15) 0.0300(9) Uani 1 1 d . . .
C51 C 0.69424(13) 0.3369(2) 0.87366(16) 0.0337(10) Uani 1 1 d . . .
C52 C 0.72248(14) 0.3999(3) 0.88596(18) 0.0401(11) Uani 1 1 d . A .
C53 C 0.70683(16) 0.4382(3) 0.93009(18) 0.0473(12) Uani 1 1 d . . .
H53A H 0.6790 0.4525 0.9216 0.071 Uiso 1 1 calc R A .
H53B H 0.7232 0.4805 0.9382 0.071 Uiso 1 1 calc R . .
H53C H 0.7083 0.4062 0.9586 0.071 Uiso 1 1 calc R . .
C54 C 0.71888(19) 0.4498(3) 0.8411(2) 0.0585(15) Uani 1 1 d . . .
H54A H 0.6909 0.4647 0.8340 0.088 Uiso 1 1 calc R A .
H54B H 0.7277 0.4249 0.8123 0.088 Uiso 1 1 calc R . .
H54C H 0.7357 0.4918 0.8482 0.088 Uiso 1 1 calc R . .
C55 C 0.76622(15) 0.3787(3) 0.8981(2) 0.0609(16) Uani 1 1 d . . .
H55A H 0.7820 0.4209 0.9086 0.091 Uiso 1 1 calc R A .
H55B H 0.7766 0.3582 0.8687 0.091 Uiso 1 1 calc R . .
H55C H 0.7682 0.3436 0.9248 0.091 Uiso 1 1 calc R . .
C56 C 0.89522(11) 0.2204(2) 0.76483(14) 0.0265(8) Uani 1 1 d . A .
C57 C 0.90261(14) 0.1690(3) 0.72992(16) 0.0370(10) Uani 1 1 d . . .
H57 H 0.9030 0.1202 0.7390 0.044 Uiso 1 1 calc R A .
C58 C 0.90935(15) 0.1879(3) 0.68255(17) 0.0407(11) Uani 1 1 d . A .
H58 H 0.9149 0.1526 0.6591 0.049 Uiso 1 1 calc R . .
C59 C 0.90800(13) 0.2590(3) 0.66937(16) 0.0356(10) Uani 1 1 d . . .
H59 H 0.9116 0.2722 0.6363 0.043 Uiso 1 1 calc R A .
C60 C 0.90156(13) 0.3107(3) 0.70326(15) 0.0331(10) Uani 1 1 d . A .
H60 H 0.9012 0.3593 0.6939 0.040 Uiso 1 1 calc R . .
C61 C 0.89558(12) 0.2916(2) 0.75166(14) 0.0263(8) Uani 1 1 d . . .
C62 C 0.89884(15) 0.4121(3) 0.78885(19) 0.0410(11) Uani 1 1 d . . .
C63 C 0.88973(14) 0.4526(2) 0.83574(18) 0.0440(12) Uani 1 1 d D A .
C64 C 0.9198(3) 0.4332(6) 0.8770(4) 0.067(3) Uani 0.561(9) 1 d PDU A 3
H64A H 0.9181 0.4665 0.9044 0.100 Uiso 0.561(9) 1 calc PR A 3
H64B H 0.9467 0.4353 0.8657 0.100 Uiso 0.561(9) 1 calc PR A 3
H64C H 0.9146 0.3848 0.8882 0.100 Uiso 0.561(9) 1 calc PR A 3
C65 C 0.8473(2) 0.4405(5) 0.8465(3) 0.050(3) Uani 0.561(9) 1 d PDU A 3
H65A H 0.8423 0.3894 0.8487 0.075 Uiso 0.561(9) 1 calc PR A 3
H65B H 0.8292 0.4610 0.8199 0.075 Uiso 0.561(9) 1 calc PR A 3
H65C H 0.8427 0.4633 0.8779 0.075 Uiso 0.561(9) 1 calc PR A 3
C66 C 0.8946(4) 0.5322(4) 0.8225(4) 0.086(5) Uani 0.561(9) 1 d PDU A 3
H66A H 0.8834 0.5619 0.8474 0.128 Uiso 0.561(9) 1 calc PR A 3
H66B H 0.8805 0.5418 0.7900 0.128 Uiso 0.561(9) 1 calc PR A 3
H66C H 0.9231 0.5432 0.8217 0.128 Uiso 0.561(9) 1 calc PR A 3
C64A C 0.8829(4) 0.4020(6) 0.8798(4) 0.056(4) Uiso 0.439(9) 1 d PDU A 4
H64D H 0.8579 0.3753 0.8723 0.084 Uiso 0.439(9) 1 calc PR A 4
H64E H 0.8810 0.4302 0.9098 0.084 Uiso 0.439(9) 1 calc PR A 4
H64F H 0.9053 0.3687 0.8850 0.084 Uiso 0.439(9) 1 calc PR A 4
C65A C 0.9249(3) 0.4995(7) 0.8537(5) 0.066(4) Uiso 0.439(9) 1 d PDU A 4
H65D H 0.9187 0.5250 0.8835 0.099 Uiso 0.439(9) 1 calc PR A 4
H65E H 0.9300 0.5338 0.8279 0.099 Uiso 0.439(9) 1 calc PR A 4
H65F H 0.9487 0.4700 0.8614 0.099 Uiso 0.439(9) 1 calc PR A 4
C66A C 0.8518(3) 0.4963(6) 0.8263(5) 0.058(4) Uiso 0.439(9) 1 d PDU A 4
H66D H 0.8293 0.4648 0.8160 0.086 Uiso 0.439(9) 1 calc PR A 4
H66E H 0.8552 0.5310 0.8002 0.086 Uiso 0.439(9) 1 calc PR A 4
H66F H 0.8464 0.5212 0.8567 0.086 Uiso 0.439(9) 1 calc PR A 4
C67 C 1.00516(12) 0.1304(2) 0.98634(14) 0.0258(8) Uani 1 1 d . A .
C68 C 1.02681(12) 0.0696(2) 0.97796(15) 0.0302(9) Uani 1 1 d . . .
H68 H 1.0139 0.0312 0.9603 0.036 Uiso 1 1 calc R A .
C69 C 1.06694(13) 0.0636(3) 0.99482(18) 0.0382(11) Uani 1 1 d . A .
H69 H 1.0816 0.0221 0.9880 0.046 Uiso 1 1 calc R . .
C70 C 1.08542(13) 0.1188(3) 1.02162(18) 0.0380(11) Uani 1 1 d . . .
H70 H 1.1126 0.1143 1.0343 0.046 Uiso 1 1 calc R A .
C71 C 1.06480(13) 0.1800(3) 1.03003(17) 0.0360(10) Uani 1 1 d . A .
H71 H 1.0780 0.2180 1.0479 0.043 Uiso 1 1 calc R . .
C72 C 1.02487(12) 0.1865(2) 1.01255(16) 0.0304(9) Uani 1 1 d . . .
C73 C 1.01395(13) 0.3120(2) 1.03709(16) 0.0318(9) Uani 1 1 d . . .
C74 C 0.98151(14) 0.3668(2) 1.03952(17) 0.0406(11) Uani 1 1 d D A .
C75 C 0.9656(2) 0.3860(4) 0.9864(2) 0.062(2) Uani 0.757(8) 1 d PDU A 5
H75A H 0.9585 0.3424 0.9679 0.092 Uiso 0.757(8) 1 calc PR A 5
H75B H 0.9863 0.4117 0.9704 0.092 Uiso 0.757(8) 1 calc PR A 5
H75C H 0.9418 0.4161 0.9870 0.092 Uiso 0.757(8) 1 calc PR A 5
C76 C 1.0012(3) 0.4337(4) 1.0632(3) 0.080(3) Uani 0.757(8) 1 d PDU A 5
H76A H 1.0223 0.4502 1.0433 0.120 Uiso 0.757(8) 1 calc PR A 5
H76B H 1.0128 0.4225 1.0967 0.120 Uiso 0.757(8) 1 calc PR A 5
H76C H 0.9810 0.4711 1.0647 0.120 Uiso 0.757(8) 1 calc PR A 5
C77 C 0.9484(2) 0.3409(4) 1.0675(3) 0.061(2) Uani 0.757(8) 1 d PDU A 5
H77A H 0.9595 0.3199 1.0988 0.092 Uiso 0.757(8) 1 calc PR A 5
H77B H 0.9329 0.3049 1.0480 0.092 Uiso 0.757(8) 1 calc PR A 5
H77C H 0.9309 0.3807 1.0743 0.092 Uiso 0.757(8) 1 calc PR A 5
C75A C 0.9822(6) 0.3857(11) 1.0957(4) 0.052(6) Uiso 0.243(8) 1 d PDU A 6
H75D H 0.9707 0.4330 1.0993 0.078 Uiso 0.243(8) 1 calc PR A 6
H75E H 1.0100 0.3854 1.1107 0.078 Uiso 0.243(8) 1 calc PR A 6
H75F H 0.9666 0.3505 1.1123 0.078 Uiso 0.243(8) 1 calc PR A 6
C76A C 0.9874(6) 0.4348(7) 1.0121(6) 0.046(6) Uiso 0.243(8) 1 d PDU A 6
H76D H 0.9806 0.4272 0.9767 0.070 Uiso 0.243(8) 1 calc PR A 6
H76E H 1.0154 0.4497 1.0179 0.070 Uiso 0.243(8) 1 calc PR A 6
H76F H 0.9701 0.4718 1.0240 0.070 Uiso 0.243(8) 1 calc PR A 6
C77A C 0.9383(4) 0.3392(11) 1.0256(7) 0.052(6) Uiso 0.243(8) 1 d PDU A 6
H77D H 0.9347 0.3288 0.9901 0.079 Uiso 0.243(8) 1 calc PR A 6
H77E H 0.9190 0.3756 1.0336 0.079 Uiso 0.243(8) 1 calc PR A 6
H77F H 0.9339 0.2958 1.0443 0.079 Uiso 0.243(8) 1 calc PR A 6
C78 C 0.82773(12) 0.0959(2) 1.09761(15) 0.0294(9) Uani 1 1 d . A .
C79 C 0.83501(14) 0.0315(3) 1.12015(16) 0.0393(11) Uani 1 1 d . . .
H79 H 0.8460 -0.0059 1.1022 0.047 Uiso 1 1 calc R A .
C80 C 0.82677(16) 0.0193(3) 1.16861(18) 0.0508(14) Uani 1 1 d . A .
H80 H 0.8324 -0.0254 1.1840 0.061 Uiso 1 1 calc R . .
C81 C 0.81012(16) 0.0740(3) 1.19392(18) 0.0518(14) Uani 1 1 d . . .
H81 H 0.8039 0.0662 1.2269 0.062 Uiso 1 1 calc R A .
C82 C 0.80247(15) 0.1384(3) 1.17293(16) 0.0448(12) Uani 1 1 d . A .
H82 H 0.7910 0.1749 1.1912 0.054 Uiso 1 1 calc R . .
C83 C 0.81131(12) 0.1514(3) 1.12479(15) 0.0346(10) Uani 1 1 d . . .
C84 C 0.78681(15) 0.2765(3) 1.11616(19) 0.0474(13) Uani 1 1 d . . .
C85 C 0.78820(15) 0.3408(3) 1.0824(2) 0.0477(12) Uani 1 1 d . A .
C86 C 0.7618(3) 0.3991(4) 1.1004(3) 0.096(3) Uani 1 1 d . . .
H86A H 0.7618 0.4399 1.0780 0.144 Uiso 1 1 calc R A .
H86B H 0.7721 0.4138 1.1337 0.144 Uiso 1 1 calc R . .
H86C H 0.7344 0.3812 1.1011 0.144 Uiso 1 1 calc R . .
C87 C 0.83138(17) 0.3666(3) 1.0833(3) 0.0650(17) Uani 1 1 d . . .
H87A H 0.8461 0.3361 1.0620 0.098 Uiso 1 1 calc R A .
H87B H 0.8441 0.3645 1.1172 0.098 Uiso 1 1 calc R . .
H87C H 0.8317 0.4157 1.0713 0.098 Uiso 1 1 calc R . .
C88 C 0.77335(17) 0.3215(4) 1.0297(2) 0.0629(16) Uani 1 1 d . . .
H88A H 0.7485 0.2941 1.0297 0.094 Uiso 1 1 calc R A .
H88B H 0.7936 0.2928 1.0151 0.094 Uiso 1 1 calc R . .
H88C H 0.7683 0.3650 1.0103 0.094 Uiso 1 1 calc R . .
K1 K 0.58604(3) 0.21614(5) 0.68994(3) 0.02937(19) Uani 1 1 d . . .
O9 O 0.64253(16) 0.3090(3) 0.73504(15) 0.0867(17) Uani 1 1 d . . .
O10 O 0.66705(11) 0.1863(4) 0.68606(14) 0.096(2) Uani 1 1 d . . .
O11 O 0.56361(8) 0.17723(16) 0.59090(10) 0.0309(6) Uani 1 1 d . . .
O12 O 0.55561(11) 0.32060(18) 0.62295(12) 0.0485(9) Uani 1 1 d . . .
O13 O 0.52464(13) 0.2254(3) 0.75287(14) 0.0790(15) Uani 1 1 d . . .
O14 O 0.55604(12) 0.0927(2) 0.73218(13) 0.0590(11) Uani 1 1 d . . .
N17 N 0.5598(3) 0.3591(3) 0.7287(2) 0.098(3) Uani 1 1 d . . .
N18 N 0.60957(17) 0.0758(3) 0.65519(15) 0.0611(14) Uani 1 1 d . . .
C89 C 0.5870(3) 0.3824(4) 0.7652(3) 0.100(3) Uani 1 1 d DU . .
H89A H 0.5873 0.3503 0.7941 0.120 Uiso 1 1 calc R . .
H89B H 0.5796 0.4306 0.7758 0.120 Uiso 1 1 calc R . .
C90 C 0.6266(3) 0.3842(3) 0.7474(2) 0.080(3) Uani 1 1 d DU . .
H90A H 0.6456 0.4066 0.7728 0.096 Uiso 1 1 calc R . .
H90B H 0.6256 0.4141 0.7173 0.096 Uiso 1 1 calc R . .
C91 C 0.6770(4) 0.3072(8) 0.7190(3) 0.190(8) Uani 1 1 d DU . .
H91A H 0.6956 0.3376 0.7400 0.228 Uiso 1 1 calc R . .
H91B H 0.6752 0.3265 0.6850 0.228 Uiso 1 1 calc R . .
C92 C 0.69312(19) 0.2330(8) 0.7189(3) 0.135(6) Uani 1 1 d DU . .
H92A H 0.7204 0.2337 0.7076 0.162 Uiso 1 1 calc R . .
H92B H 0.6951 0.2138 0.7529 0.162 Uiso 1 1 calc R . .
C93 C 0.6779(2) 0.1159(6) 0.6870(2) 0.121(4) Uani 1 1 d DU . .
H93A H 0.6739 0.0953 0.7197 0.145 Uiso 1 1 calc R . .
H93B H 0.7066 0.1114 0.6817 0.145 Uiso 1 1 calc R . .
C94 C 0.6529(2) 0.0762(5) 0.6473(2) 0.107(3) Uani 1 1 d DU . .
H94A H 0.6564 0.0984 0.6150 0.128 Uiso 1 1 calc R . .
H94B H 0.6626 0.0266 0.6463 0.128 Uiso 1 1 calc R . .
C95 C 0.5853(2) 0.0596(3) 0.60877(18) 0.0551(15) Uani 1 1 d DU . .
H95A H 0.5577 0.0487 0.6162 0.066 Uiso 1 1 calc R . .
H95B H 0.5963 0.0166 0.5940 0.066 Uiso 1 1 calc R . .
C96 C 0.58406(14) 0.1180(2) 0.57205(16) 0.0373(11) Uani 1 1 d DU . .
H96A H 0.6116 0.1320 0.5659 0.045 Uiso 1 1 calc R . .
H96B H 0.5699 0.1020 0.5404 0.045 Uiso 1 1 calc R . .
C97 C 0.56356(14) 0.2369(3) 0.55897(16) 0.0388(11) Uani 1 1 d DU . .
H97A H 0.5533 0.2229 0.5251 0.047 Uiso 1 1 calc R . .
H97B H 0.5912 0.2550 0.5580 0.047 Uiso 1 1 calc R . .
C98 C 0.53766(15) 0.2935(3) 0.57741(17) 0.0439(12) Uani 1 1 d DU . .
H98A H 0.5342 0.3324 0.5528 0.053 Uiso 1 1 calc R . .
H98B H 0.5109 0.2738 0.5822 0.053 Uiso 1 1 calc R . .
C99 C 0.5308(3) 0.3736(3) 0.6424(2) 0.082(2) Uani 1 1 d DU . .
H99A H 0.5058 0.3515 0.6520 0.099 Uiso 1 1 calc R . .
H99B H 0.5235 0.4100 0.6169 0.099 Uiso 1 1 calc R . .
C100 C 0.5528(3) 0.4074(3) 0.6862(3) 0.122(4) Uani 1 1 d DU . .
H10D H 0.5790 0.4248 0.6769 0.147 Uiso 1 1 calc R . .
H10E H 0.5375 0.4491 0.6962 0.147 Uiso 1 1 calc R . .
C101 C 0.5220(4) 0.3484(5) 0.7539(3) 0.135(5) Uani 1 1 d DU . .
H10F H 0.5175 0.3902 0.7749 0.162 Uiso 1 1 calc R . .
H10G H 0.4989 0.3442 0.7287 0.162 Uiso 1 1 calc R . .
C102 C 0.5247(3) 0.2839(5) 0.7847(3) 0.129(4) Uani 1 1 d DU . .
H10H H 0.5497 0.2846 0.8072 0.155 Uiso 1 1 calc R . .
H10I H 0.5017 0.2812 0.8049 0.155 Uiso 1 1 calc R . .
C103 C 0.51600(19) 0.1623(5) 0.7788(2) 0.094(3) Uani 1 1 d DU . .
H10J H 0.4892 0.1663 0.7911 0.113 Uiso 1 1 calc R . .
H10K H 0.5360 0.1561 0.8077 0.113 Uiso 1 1 calc R . .
C104 C 0.5170(2) 0.1002(5) 0.7458(3) 0.098(3) Uani 1 1 d DU . .
H10L H 0.5090 0.0569 0.7629 0.118 Uiso 1 1 calc R . .
H10M H 0.4982 0.1073 0.7160 0.118 Uiso 1 1 calc R . .
C105 C 0.5641(3) 0.0248(3) 0.7097(2) 0.097(3) Uani 1 1 d DU . .
H10N H 0.5440 0.0159 0.6813 0.117 Uiso 1 1 calc R . .
H10O H 0.5619 -0.0138 0.7341 0.117 Uiso 1 1 calc R . .
C106 C 0.6046(3) 0.0249(3) 0.6928(2) 0.099(3) Uani 1 1 d DU . .
H10P H 0.6242 0.0348 0.7214 0.118 Uiso 1 1 calc R . .
H10Q H 0.6104 -0.0230 0.6802 0.118 Uiso 1 1 calc R . .
K2 K 0.11418(3) 0.18775(5) 0.28722(4) 0.0358(2) Uani 1 1 d . . .
O15 O 0.02953(10) 0.1941(2) 0.28030(14) 0.0522(9) Uani 1 1 d . . .
O16 O 0.07239(13) 0.2290(3) 0.19899(15) 0.0735(13) Uani 1 1 d . . .
O17 O 0.17382(12) 0.1003(2) 0.24752(15) 0.0598(10) Uani 1 1 d . . .
O18 O 0.12355(12) 0.0426(2) 0.31500(18) 0.0657(11) Uani 1 1 d . . .
O19 O 0.12786(11) 0.2430(2) 0.38503(14) 0.0571(10) Uani 1 1 d . . .
O20 O 0.16396(11) 0.3086(2) 0.30788(16) 0.0591(10) Uani 1 1 d . . .
N19 N 0.06960(14) 0.1316(3) 0.3702(2) 0.0611(13) Uani 1 1 d . . .
N20 N 0.16229(16) 0.2467(3) 0.20857(18) 0.0664(14) Uani 1 1 d . . .
C107 C 0.02725(18) 0.1517(4) 0.3616(3) 0.0718(19) Uani 1 1 d . . .
H10R H 0.0243 0.2015 0.3725 0.086 Uiso 1 1 calc R . .
H10S H 0.0115 0.1214 0.3824 0.086 Uiso 1 1 calc R . .
C108 C 0.00990(16) 0.1456(4) 0.3097(3) 0.0703(19) Uani 1 1 d . . .
H10T H 0.0134 0.0966 0.2976 0.084 Uiso 1 1 calc R . .
H10U H -0.0191 0.1563 0.3075 0.084 Uiso 1 1 calc R . .
C109 C 0.01166(19) 0.1957(4) 0.2319(3) 0.079(2) Uani 1 1 d . . .
H10V H -0.0171 0.2077 0.2319 0.095 Uiso 1 1 calc R . .
H10W H 0.0137 0.1482 0.2165 0.095 Uiso 1 1 calc R . .
C110 C 0.0320(2) 0.2497(5) 0.2028(3) 0.085(2) Uani 1 1 d . . .
H11D H 0.0178 0.2540 0.1694 0.102 Uiso 1 1 calc R . .
H11E H 0.0314 0.2965 0.2193 0.102 Uiso 1 1 calc R . .
C111 C 0.0940(2) 0.2809(5) 0.1720(3) 0.096(3) Uani 1 1 d . . .
H11F H 0.0965 0.3258 0.1911 0.115 Uiso 1 1 calc R . .
H11G H 0.0787 0.2911 0.1399 0.115 Uiso 1 1 calc R . .
C112 C 0.1347(2) 0.2539(5) 0.1635(2) 0.097(3) Uani 1 1 d . . .
H11H H 0.1318 0.2070 0.1471 0.116 Uiso 1 1 calc R . .
H11I H 0.1468 0.2867 0.1405 0.116 Uiso 1 1 calc R . .
C113 C 0.1950(2) 0.1970(4) 0.1995(3) 0.077(2) Uani 1 1 d . . .
H11J H 0.2174 0.2044 0.2253 0.092 Uiso 1 1 calc R . .
H11K H 0.2049 0.2087 0.1673 0.092 Uiso 1 1 calc R . .
C114 C 0.1833(2) 0.1200(4) 0.1993(2) 0.076(2) Uani 1 1 d . . .
H11L H 0.1599 0.1121 0.1751 0.091 Uiso 1 1 calc R . .
H11M H 0.2057 0.0904 0.1895 0.091 Uiso 1 1 calc R . .
C115 C 0.1682(2) 0.0257(4) 0.2538(3) 0.078(2) Uani 1 1 d . . .
H11N H 0.1924 -0.0002 0.2455 0.093 Uiso 1 1 calc R . .
H11O H 0.1453 0.0092 0.2312 0.093 Uiso 1 1 calc R . .
C116 C 0.16067(19) 0.0106(3) 0.3050(3) 0.0688(18) Uani 1 1 d . . .
H11P H 0.1594 -0.0414 0.3102 0.083 Uiso 1 1 calc R . .
H11Q H 0.1827 0.0300 0.3278 0.083 Uiso 1 1 calc R . .
C117 C 0.1137(2) 0.0259(4) 0.3638(3) 0.080(2) Uani 1 1 d . . .
H11R H 0.1334 0.0480 0.3885 0.096 Uiso 1 1 calc R . .
H11S H 0.1146 -0.0262 0.3688 0.096 Uiso 1 1 calc R . .
C118 C 0.0727(2) 0.0533(4) 0.3701(3) 0.086(2) Uani 1 1 d . . .
H11T H 0.0539 0.0344 0.3431 0.103 Uiso 1 1 calc R . .
H11U H 0.0642 0.0349 0.4016 0.103 Uiso 1 1 calc R . .
C119 C 0.0863(2) 0.1576(4) 0.4176(2) 0.075(2) Uani 1 1 d . . .
H11V H 0.1108 0.1301 0.4282 0.090 Uiso 1 1 calc R . .
H11W H 0.0668 0.1496 0.4423 0.090 Uiso 1 1 calc R . .
C120 C 0.0964(2) 0.2331(5) 0.4169(2) 0.073(2) Uani 1 1 d . . .
H12A H 0.0726 0.2612 0.4046 0.088 Uiso 1 1 calc R . .
H12B H 0.1054 0.2495 0.4507 0.088 Uiso 1 1 calc R . .
C121 C 0.1422(2) 0.3124(4) 0.3884(3) 0.0711(19) Uani 1 1 d . . .
H12C H 0.1503 0.3245 0.4233 0.085 Uiso 1 1 calc R . .
H12D H 0.1209 0.3459 0.3757 0.085 Uiso 1 1 calc R . .
C122 C 0.1761(2) 0.3178(4) 0.3594(2) 0.0671(17) Uani 1 1 d . . .
H12E H 0.1888 0.3650 0.3648 0.081 Uiso 1 1 calc R . .
H12F H 0.1962 0.2811 0.3704 0.081 Uiso 1 1 calc R . .
C123 C 0.19552(19) 0.3172(4) 0.2787(3) 0.0680(17) Uani 1 1 d . . .
H12G H 0.2154 0.2788 0.2855 0.082 Uiso 1 1 calc R . .
H12H H 0.2090 0.3633 0.2861 0.082 Uiso 1 1 calc R . .
C124 C 0.1792(2) 0.3150(4) 0.2259(3) 0.078(2) Uani 1 1 d . . .
H12I H 0.1581 0.3517 0.2206 0.094 Uiso 1 1 calc R . .
H12J H 0.2009 0.3279 0.2052 0.094 Uiso 1 1 calc R . .
Cl1 Cl 0.38647(8) 0.54238(10) 0.47816(8) 0.1007(7) Uani 1 1 d . . .
C125 C 0.36519(17) 0.6264(3) 0.4810(2) 0.0494(13) Uani 1 1 d . . .
C126 C 0.34166(17) 0.6515(3) 0.4405(2) 0.0534(14) Uani 1 1 d . . .
H126 H 0.3366 0.6230 0.4118 0.064 Uiso 1 1 calc R . .
C127 C 0.32551(16) 0.7190(3) 0.4423(2) 0.0569(15) Uani 1 1 d . . .
H127 H 0.3095 0.7374 0.4146 0.068 Uiso 1 1 calc R . .
C128 C 0.33279(15) 0.7593(3) 0.4845(2) 0.0569(15) Uani 1 1 d . . .
H128 H 0.3220 0.8059 0.4857 0.068 Uiso 1 1 calc R . .
C129 C 0.35545(15) 0.7325(3) 0.5247(2) 0.0526(15) Uani 1 1 d . . .
H129 H 0.3600 0.7605 0.5537 0.063 Uiso 1 1 calc R . .
C130 C 0.37173(17) 0.6655(3) 0.52345(19) 0.0517(14) Uani 1 1 d . . .
H130 H 0.3872 0.6468 0.5515 0.062 Uiso 1 1 calc R . .
C131 C 0.0129(3) 0.9743(4) 0.2274(2) 0.088(2) Uani 1 1 d D B 7
H131 H 0.0095 0.9587 0.2600 0.106 Uiso 0.421(5) 1 calc PR C 7
C132 C -0.02066(17) 0.9679(4) 0.1967(2) 0.0731(19) Uani 1 1 d D B 7
H132 H -0.0452 0.9463 0.2033 0.088 Uiso 0.579(5) 1 calc PR C 7
C133 C -0.0112(2) 1.0009(4) 0.1516(3) 0.080(2) Uani 1 1 d . B 7
H133 H -0.0329 1.0072 0.1270 0.096 Uiso 1 1 calc R B 7
C134 C 0.0254(3) 1.0245(5) 0.1398(3) 0.094(3) Uani 1 1 d . B 7
H134 H 0.0295 1.0399 0.1074 0.113 Uiso 1 1 calc R B 7
C135 C 0.0549(2) 1.0247(4) 0.1758(3) 0.0738(19) Uani 1 1 d . B 7
H135 H 0.0800 1.0442 0.1692 0.089 Uiso 1 1 calc R B 7
C136 C 0.05063(7) 0.99803(12) 0.22227(8) 0.089(2) Uani 1 1 d . B 7
H136 H 0.0718 0.9964 0.2480 0.107 Uiso 1 1 calc R B 7
Cl2 Cl 0.00804(7) 0.93770(12) 0.28876(8) 0.0579(9) Uani 0.579(5) 1 d PRD C 8
Cl2A Cl -0.06675(7) 0.91516(12) 0.19807(8) 0.252(8) Uani 0.421(5) 1 d PRD C 8
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C01 Fe1 N3 88.69(15) . . ?
C01 Fe1 N1 94.70(15) . . ?
N3 Fe1 N1 176.61(14) . . ?
C01 Fe1 N2 91.38(16) . . ?
N3 Fe1 N2 90.51(13) . . ?
N1 Fe1 N2 89.22(13) . . ?
C01 Fe1 N4 90.54(16) . . ?
N3 Fe1 N4 89.80(13) . . ?
N1 Fe1 N4 90.35(13) . . ?
N2 Fe1 N4 178.06(14) . . ?
C01 Fe1 N01 177.57(15) . . ?
N3 Fe1 N01 88.90(13) . . ?
N1 Fe1 N01 87.72(13) . . ?
N2 Fe1 N01 88.88(13) . . ?
N4 Fe1 N01 89.21(14) . . ?
O01 N01 O02 117.9(4) . . ?
O01 N01 Fe1 120.8(3) . . ?
O02 N01 Fe1 121.3(3) . . ?
O03 C01 Fe1 175.5(4) . . ?
C2A N1 C1A 106.2(3) . . ?
C2A N1 Fe1 127.4(3) . . ?
C1A N1 Fe1 126.3(3) . . ?
C3A N2 C4A 105.7(3) . . ?
C3A N2 Fe1 127.8(2) . . ?
C4A N2 Fe1 126.5(2) . . ?
C5A N3 C6A 106.3(3) . . ?
C5A N3 Fe1 126.8(3) . . ?
C6A N3 Fe1 126.9(3) . . ?
C7A N4 C8A 105.2(3) . . ?
C7A N4 Fe1 127.6(3) . . ?
C8A N4 Fe1 127.2(3) . . ?
C7 N5 C6 131.2(3) . . ?
C7 N5 H5N 115(3) . . ?
C6 N5 H5N 113(3) . . ?
C18 N6 C17 127.9(4) . . ?
C18 N6 H6N 116(4) . . ?
C17 N6 H6N 116(4) . . ?
C29 N7 C28 130.1(4) . . ?
C29 N7 H7N 115(4) . . ?
C28 N7 H7N 114(4) . . ?
C40 N8 C39 126.8(4) . . ?
C40 N8 H8N 109(4) . . ?
C39 N8 H8N 123(4) . . ?
N1 C1A C4M 126.0(3) . . ?
N1 C1A C1B 109.6(3) . . ?
C4M C1A C1B 124.3(4) . . ?
N1 C2A C1M 126.1(3) . . ?
N1 C2A C2B 109.6(3) . . ?
C1M C2A C2B 124.2(3) . . ?
N2 C3A C1M 125.5(4) . . ?
N2 C3A C3B 110.7(3) . . ?
C1M C3A C3B 123.5(3) . . ?
N2 C4A C2M 125.8(3) . . ?
N2 C4A C4B 110.0(3) . . ?
C2M C4A C4B 124.1(3) . . ?
N3 C5A C2M 126.1(3) . . ?
N3 C5A C5B 109.4(3) . . ?
C2M C5A C5B 124.5(4) . . ?
N3 C6A C3M 126.2(3) . . ?
N3 C6A C6B 109.8(3) . . ?
C3M C6A C6B 123.9(3) . . ?
N4 C7A C3M 124.5(4) . . ?
N4 C7A C7B 110.5(3) . . ?
C3M C7A C7B 124.8(4) . . ?
N4 C8A C4M 124.9(4) . . ?
N4 C8A C8B 110.3(3) . . ?
C4M C8A C8B 124.8(4) . . ?
C2B C1B C1A 107.3(4) . . ?
C2B C1B H1B1 126.4 . . ?
C1A C1B H1B1 126.4 . . ?
C1B C2B C2A 107.3(3) . . ?
C1B C2B H2B1 126.4 . . ?
C2A C2B H2B1 126.4 . . ?
C4B C3B C3A 106.7(3) . . ?
C4B C3B H3B1 126.7 . . ?
C3A C3B H3B1 126.7 . . ?
C3B C4B C4A 106.9(4) . . ?
C3B C4B H4B1 126.5 . . ?
C4A C4B H4B1 126.5 . . ?
C6B C5B C5A 107.7(4) . . ?
C6B C5B H5B1 126.1 . . ?
C5A C5B H5B1 126.1 . . ?
C5B C6B C6A 106.7(3) . . ?
C5B C6B H6B1 126.6 . . ?
C6A C6B H6B1 126.6 . . ?
C8B C7B C7A 106.8(4) . . ?
C8B C7B H7B1 126.6 . . ?
C7A C7B H7B1 126.6 . . ?
C7B C8B C8A 107.2(4) . . ?
C7B C8B H8B1 126.4 . . ?
C8A C8B H8B1 126.4 . . ?
C2A C1M C3A 123.0(3) . . ?
C2A C1M C1 118.0(3) . . ?
C3A C1M C1 118.8(3) . . ?
C4A C2M C5A 123.9(4) . . ?
C4A C2M C12 119.0(3) . . ?
C5A C2M C12 117.1(3) . . ?
C6A C3M C7A 124.1(4) . . ?
C6A C3M C23 117.2(3) . . ?
C7A C3M C23 118.5(3) . . ?
C8A C4M C1A 124.6(4) . . ?
C8A C4M C34 118.5(4) . . ?
C1A C4M C34 116.8(3) . . ?
C2 C1 C6 118.6(4) . . ?
C2 C1 C1M 120.8(4) . . ?
C6 C1 C1M 120.6(3) . . ?
C3 C2 C1 121.5(4) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C4 C3 C2 119.0(4) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 121.5(4) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C4 C5 C6 119.2(4) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C1 C6 C5 120.2(4) . . ?
C1 C6 N5 116.8(3) . . ?
C5 C6 N5 123.0(4) . . ?
O1 C7 N5 123.2(4) . . ?
O1 C7 C8 121.6(4) . . ?
N5 C7 C8 115.3(3) . . ?
C11 C8 C10 109.3(4) . . ?
C11 C8 C7 114.2(4) . . ?
C10 C8 C7 108.2(3) . . ?
C11 C8 C9 110.1(4) . . ?
C10 C8 C9 107.8(4) . . ?
C7 C8 C9 107.0(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C17 119.7(4) . . ?
C13 C12 C2M 119.1(4) . . ?
C17 C12 C2M 121.2(4) . . ?
C12 C13 C14 120.7(5) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C15 C14 C13 118.8(5) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
C14 C15 C16 121.9(4) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 H15 119.0 . . ?
C15 C16 C17 119.9(5) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C12 C17 C16 119.0(4) . . ?
C12 C17 N6 118.7(3) . . ?
C16 C17 N6 122.2(4) . . ?
O2 C18 N6 122.7(5) . . ?
O2 C18 C19 120.9(4) . . ?
N6 C18 C19 116.4(4) . . ?
C18 C19 C20 109.3(4) . . ?
C18 C19 C22 110.9(4) . . ?
C20 C19 C22 108.9(4) . . ?
C18 C19 C21 109.1(4) . . ?
C20 C19 C21 110.1(4) . . ?
C22 C19 C21 108.5(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C28 119.2(4) . . ?
C24 C23 C3M 121.2(4) . . ?
C28 C23 C3M 119.5(4) . . ?
C25 C24 C23 120.7(4) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C26 C25 C24 119.6(4) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C27 121.2(4) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C26 C27 C28 119.9(4) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 N7 123.7(4) . . ?
C27 C28 C23 119.3(4) . . ?
N7 C28 C23 117.0(3) . . ?
O3 C29 N7 121.9(4) . . ?
O3 C29 C30 121.6(4) . . ?
N7 C29 C30 116.5(4) . . ?
C32 C30 C31 108.4(4) . . ?
C32 C30 C33 110.2(4) . . ?
C31 C30 C33 108.5(4) . . ?
C32 C30 C29 107.9(4) . . ?
C31 C30 C29 108.6(4) . . ?
C33 C30 C29 113.2(4) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C39 119.0(4) . . ?
C35 C34 C4M 119.5(4) . . ?
C39 C34 C4M 121.4(4) . . ?
C36 C35 C34 121.5(5) . . ?
C36 C35 H35 119.3 . . ?
C34 C35 H35 119.3 . . ?
C37 C36 C35 118.8(5) . . ?
C37 C36 H36 120.6 . . ?
C35 C36 H36 120.6 . . ?
C36 C37 C38 121.0(4) . . ?
C36 C37 H37 119.5 . . ?
C38 C37 H37 119.5 . . ?
C37 C38 C39 120.8(5) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 H38 119.6 . . ?
C38 C39 C34 118.8(4) . . ?
C38 C39 N8 122.2(4) . . ?
C34 C39 N8 118.9(4) . . ?
O4 C40 N8 122.3(5) . . ?
O4 C40 C41 121.4(5) . . ?
N8 C40 C41 116.2(4) . . ?
C42 C41 C44 109.7(4) . . ?
C42 C41 C43 109.5(4) . . ?
C44 C41 C43 109.2(4) . . ?
C42 C41 C40 110.1(4) . . ?
C44 C41 C40 110.3(4) . . ?
C43 C41 C40 108.1(4) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C02 Fe2 N12 92.48(16) . . ?
C02 Fe2 N10 90.12(16) . . ?
N12 Fe2 N10 177.39(14) . . ?
C02 Fe2 N11 90.96(16) . . ?
N12 Fe2 N11 89.79(13) . . ?
N10 Fe2 N11 90.20(13) . . ?
C02 Fe2 N9 90.99(16) . . ?
N12 Fe2 N9 90.36(13) . . ?
N10 Fe2 N9 89.56(13) . . ?
N11 Fe2 N9 178.04(14) . . ?
C02 Fe2 N02 179.44(17) . . ?
N12 Fe2 N02 87.95(14) . . ?
N10 Fe2 N02 89.44(14) . . ?
N11 Fe2 N02 88.69(14) . . ?
N9 Fe2 N02 89.36(13) . . ?
O04 N02 O05A 74.9(6) . . ?
O04 N02 O04A 69.0(5) . . ?
O05A N02 O04A 116.5(5) . . ?
O04 N02 O05 117.5(6) . . ?
O05A N02 O05 67.7(6) . . ?
O04A N02 O05 85.2(6) . . ?
O04 N02 Fe2 122.7(5) . . ?
O05A N02 Fe2 123.1(4) . . ?
O04A N02 Fe2 120.2(4) . . ?
O05 N02 Fe2 119.5(4) . . ?
O06 C02 Fe2 177.5(4) . . ?
C9A N9 C10A 105.8(3) . . ?
C9A N9 Fe2 126.8(3) . . ?
C10A N9 Fe2 127.4(3) . . ?
C11A N10 C12A 105.5(3) . . ?
C11A N10 Fe2 127.4(3) . . ?
C12A N10 Fe2 127.1(3) . . ?
C14A N11 C13A 105.8(3) . . ?
C14A N11 Fe2 127.4(3) . . ?
C13A N11 Fe2 126.8(3) . . ?
C16A N12 C15A 105.4(3) . . ?
C16A N12 Fe2 127.3(3) . . ?
C15A N12 Fe2 127.2(2) . . ?
C51 N13 C50 129.7(4) . . ?
C51 N13 H13N 121(4) . . ?
C50 N13 H13N 110(4) . . ?
C62 N14 C61 127.5(4) . . ?
C62 N14 H14N 116(4) . . ?
C61 N14 H14N 116(4) . . ?
C73 N15 C72 129.0(4) . . ?
C73 N15 H15N 111(4) . . ?
C72 N15 H15N 117(4) . . ?
C84 N16 C83 130.1(4) . . ?
C84 N16 H16N 116(4) . . ?
C83 N16 H16N 114(4) . . ?
N9 C9A C8M 126.1(3) . . ?
N9 C9A C9B 109.9(3) . . ?
C8M C9A C9B 124.0(4) . . ?
N9 C10A C5M 125.6(3) . . ?
N9 C10A C10B 110.0(3) . . ?
C5M C10A C10B 124.5(4) . . ?
N10 C11A C5M 126.2(4) . . ?
N10 C11A C11B 110.3(4) . . ?
C5M C11A C11B 123.4(4) . . ?
N10 C12A C6M 125.6(4) . . ?
N10 C12A C12B 110.3(3) . . ?
C6M C12A C12B 124.1(4) . . ?
N11 C13A C6M 125.8(3) . . ?
N11 C13A C13B 109.6(3) . . ?
C6M C13A C13B 124.6(4) . . ?
N11 C14A C7M 125.6(3) . . ?
N11 C14A C14B 110.2(3) . . ?
C7M C14A C14B 124.1(4) . . ?
N12 C15A C7M 125.7(3) . . ?
N12 C15A C15B 109.8(3) . . ?
C7M C15A C15B 124.5(4) . . ?
N12 C16A C8M 125.4(3) . . ?
N12 C16A C16B 110.2(3) . . ?
C8M C16A C16B 124.4(3) . . ?
C10B C9B C9A 107.4(4) . . ?
C10B C9B H9B1 126.3 . . ?
C9A C9B H9B1 126.3 . . ?
C9B C10B C10A 107.0(4) . . ?
C9B C10B H101 126.5 . . ?
C10A C10B H101 126.5 . . ?
C12B C11B C11A 107.4(4) . . ?
C12B C11B H111 126.3 . . ?
C11A C11B H111 126.3 . . ?
C11B C12B C12A 106.5(4) . . ?
C11B C12B H121 126.8 . . ?
C12A C12B H121 126.8 . . ?
C14B C13B C13A 107.5(4) . . ?
C14B C13B H131 126.3 . . ?
C13A C13B H131 126.3 . . ?
C13B C14B C14A 106.8(4) . . ?
C13B C14B H141 126.6 . . ?
C14A C14B H141 126.6 . . ?
C16B C15B C15A 107.6(4) . . ?
C16B C15B H151 126.2 . . ?
C15A C15B H151 126.2 . . ?
C15B C16B C16A 107.1(3) . . ?
C15B C16B H161 126.5 . . ?
C16A C16B H161 126.5 . . ?
C10A C5M C11A 123.4(4) . . ?
C10A C5M C45 119.2(3) . . ?
C11A C5M C45 117.4(4) . . ?
C13A C6M C12A 124.6(4) . . ?
C13A C6M C56 119.0(3) . . ?
C12A C6M C56 116.4(3) . . ?
C15A C7M C14A 124.0(4) . . ?
C15A C7M C67 117.9(3) . . ?
C14A C7M C67 118.0(3) . . ?
C9A C8M C16A 123.9(3) . . ?
C9A C8M C78 119.0(3) . . ?
C16A C8M C78 117.1(4) . . ?
C50 C45 C46 118.1(4) . . ?
C50 C45 C5M 122.8(4) . . ?
C46 C45 C5M 119.1(4) . . ?
C47 C46 C45 121.6(5) . . ?
C47 C46 H46 119.2 . . ?
C45 C46 H46 119.2 . . ?
C48 C47 C46 119.5(5) . . ?
C48 C47 H47 120.3 . . ?
C46 C47 H47 120.3 . . ?
C47 C48 C49 120.7(4) . . ?
C47 C48 H48 119.7 . . ?
C49 C48 H48 119.7 . . ?
C48 C49 C50 120.1(4) . . ?
C48 C49 H49 119.9 . . ?
C50 C49 H49 119.9 . . ?
C45 C50 C49 120.0(4) . . ?
C45 C50 N13 117.5(4) . . ?
C49 C50 N13 122.5(4) . . ?
O5 C51 N13 122.4(4) . . ?
O5 C51 C52 121.3(4) . . ?
N13 C51 C52 116.2(4) . . ?
C55 C52 C53 110.1(4) . . ?
C55 C52 C51 114.1(4) . . ?
C53 C52 C51 106.6(4) . . ?
C55 C52 C54 109.6(5) . . ?
C53 C52 C54 109.0(4) . . ?
C51 C52 C54 107.3(4) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C61 C56 C57 119.3(4) . . ?
C61 C56 C6M 121.5(4) . . ?
C57 C56 C6M 119.2(4) . . ?
C58 C57 C56 120.8(4) . . ?
C58 C57 H57 119.6 . . ?
C56 C57 H57 119.6 . . ?
C57 C58 C59 119.2(4) . . ?
C57 C58 H58 120.4 . . ?
C59 C58 H58 120.4 . . ?
C60 C59 C58 121.0(4) . . ?
C60 C59 H59 119.5 . . ?
C58 C59 H59 119.5 . . ?
C59 C60 C61 119.8(4) . . ?
C59 C60 H60 120.1 . . ?
C61 C60 H60 120.1 . . ?
C56 C61 C60 119.8(4) . . ?
C56 C61 N14 117.6(3) . . ?
C60 C61 N14 122.6(4) . . ?
O6 C62 N14 122.5(5) . . ?
O6 C62 C63 122.3(4) . . ?
N14 C62 C63 115.1(4) . . ?
C64 C63 C65 114.1(6) . . ?
C64 C63 C66A 139.7(7) . . ?
C65 C63 C66A 46.9(6) . . ?
C64 C63 C65A 56.3(6) . . ?
C65 C63 C65A 138.6(7) . . ?
C66A C63 C65A 110.8(7) . . ?
C64 C63 C62 109.4(5) . . ?
C65 C63 C62 110.5(5) . . ?
C66A C63 C62 110.8(6) . . ?
C65A C63 C62 110.3(6) . . ?
C64 C63 C66 109.5(6) . . ?
C65 C63 C66 108.3(5) . . ?
C66A C63 C66 62.8(6) . . ?
C65A C63 C66 54.4(6) . . ?
C62 C63 C66 104.6(5) . . ?
C64 C63 C64A 53.8(6) . . ?
C65 C63 C64A 63.2(6) . . ?
C66A C63 C64A 106.2(6) . . ?
C65A C63 C64A 105.8(6) . . ?
C62 C63 C64A 112.8(6) . . ?
C66 C63 C64A 142.3(7) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C63 C64A H64D 109.5 . . ?
C63 C64A H64E 109.5 . . ?
H64D C64A H64E 109.5 . . ?
C63 C64A H64F 109.5 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 109.5 . . ?
C63 C65A H65D 109.5 . . ?
C63 C65A H65E 109.5 . . ?
H65D C65A H65E 109.5 . . ?
C63 C65A H65F 109.5 . . ?
H65D C65A H65F 109.5 . . ?
H65E C65A H65F 109.5 . . ?
C63 C66A H66D 109.5 . . ?
C63 C66A H66E 109.5 . . ?
H66D C66A H66E 109.5 . . ?
C63 C66A H66F 109.5 . . ?
H66D C66A H66F 109.5 . . ?
H66E C66A H66F 109.5 . . ?
C68 C67 C72 118.3(4) . . ?
C68 C67 C7M 120.9(4) . . ?
C72 C67 C7M 120.8(4) . . ?
C67 C68 C69 121.4(4) . . ?
C67 C68 H68 119.3 . . ?
C69 C68 H68 119.3 . . ?
C70 C69 C68 119.2(4) . . ?
C70 C69 H69 120.4 . . ?
C68 C69 H69 120.4 . . ?
C71 C70 C69 120.6(4) . . ?
C71 C70 H70 119.7 . . ?
C69 C70 H70 119.7 . . ?
C70 C71 C72 120.2(4) . . ?
C70 C71 H71 119.9 . . ?
C72 C71 H71 119.9 . . ?
C71 C72 C67 120.2(4) . . ?
C71 C72 N15 123.4(4) . . ?
C67 C72 N15 116.3(4) . . ?
O7 C73 N15 122.2(4) . . ?
O7 C73 C74 122.0(4) . . ?
N15 C73 C74 115.8(4) . . ?
C77 C74 C76A 132.2(9) . . ?
C77 C74 C73 112.0(4) . . ?
C76A C74 C73 115.6(8) . . ?
C77 C74 C76 111.6(5) . . ?
C76A C74 C76 55.8(7) . . ?
C73 C74 C76 107.2(5) . . ?
C77 C74 C75 110.3(5) . . ?
C76A C74 C75 52.0(7) . . ?
C73 C74 C75 108.1(4) . . ?
C76 C74 C75 107.5(5) . . ?
C77 C74 C77A 44.8(7) . . ?
C76A C74 C77A 109.0(8) . . ?
C73 C74 C77A 115.0(9) . . ?
C76 C74 C77A 137.1(9) . . ?
C75 C74 C77A 67.2(7) . . ?
C77 C74 C75A 61.4(7) . . ?
C76A C74 C75A 107.4(7) . . ?
C73 C74 C75A 104.6(9) . . ?
C76 C74 C75A 55.8(7) . . ?
C75 C74 C75A 146.8(9) . . ?
C77A C74 C75A 104.2(7) . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C74 C77 H77A 109.5 . . ?
C74 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C74 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C74 C75A H75D 109.5 . . ?
C74 C75A H75E 109.5 . . ?
H75D C75A H75E 109.5 . . ?
C74 C75A H75F 109.5 . . ?
H75D C75A H75F 109.5 . . ?
H75E C75A H75F 109.5 . . ?
C74 C76A H76D 109.5 . . ?
C74 C76A H76E 109.5 . . ?
H76D C76A H76E 109.5 . . ?
C74 C76A H76F 109.5 . . ?
H76D C76A H76F 109.5 . . ?
H76E C76A H76F 109.5 . . ?
C74 C77A H77D 109.5 . . ?
C74 C77A H77E 109.5 . . ?
H77D C77A H77E 109.5 . . ?
C74 C77A H77F 109.5 . . ?
H77D C77A H77F 109.5 . . ?
H77E C77A H77F 109.5 . . ?
C79 C78 C83 118.7(4) . . ?
C79 C78 C8M 121.1(4) . . ?
C83 C78 C8M 120.2(4) . . ?
C78 C79 C80 121.8(5) . . ?
C78 C79 H79 119.1 . . ?
C80 C79 H79 119.1 . . ?
C81 C80 C79 118.3(5) . . ?
C81 C80 H80 120.9 . . ?
C79 C80 H80 120.9 . . ?
C82 C81 C80 121.7(4) . . ?
C82 C81 H81 119.1 . . ?
C80 C81 H81 119.1 . . ?
C81 C82 C83 120.4(5) . . ?
C81 C82 H82 119.8 . . ?
C83 C82 H82 119.8 . . ?
C82 C83 N16 123.1(4) . . ?
C82 C83 C78 119.2(5) . . ?
N16 C83 C78 117.6(4) . . ?
O8 C84 N16 121.4(5) . . ?
O8 C84 C85 122.8(5) . . ?
N16 C84 C85 115.8(4) . . ?
C88 C85 C86 109.0(5) . . ?
C88 C85 C84 110.7(5) . . ?
C86 C85 C84 109.2(5) . . ?
C88 C85 C87 108.7(5) . . ?
C86 C85 C87 110.3(6) . . ?
C84 C85 C87 108.9(5) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
O9 K1 O10 61.0(2) . . ?
O9 K1 O13 101.61(17) . . ?
O10 K1 O13 144.09(12) . . ?
O9 K1 O12 92.24(13) . . ?
O10 K1 O12 114.49(15) . . ?
O13 K1 O12 96.23(13) . . ?
O9 K1 O14 126.37(12) . . ?
O10 K1 O14 103.62(17) . . ?
O13 K1 O14 59.49(15) . . ?
O12 K1 O14 136.00(12) . . ?
O9 K1 O11 134.03(11) . . ?
O10 K1 O11 95.03(11) . . ?
O13 K1 O11 116.84(12) . . ?
O12 K1 O11 60.91(9) . . ?
O14 K1 O11 95.78(10) . . ?
O9 K1 N18 120.98(18) . . ?
O10 K1 N18 61.00(19) . . ?
O13 K1 N18 119.12(16) . . ?
O12 K1 N18 120.89(11) . . ?
O14 K1 N18 60.41(14) . . ?
O11 K1 N18 61.09(11) . . ?
O9 K1 N17 60.0(2) . . ?
O10 K1 N17 120.3(2) . . ?
O13 K1 N17 58.8(2) . . ?
O12 K1 N17 60.48(12) . . ?
O14 K1 N17 117.46(18) . . ?
O11 K1 N17 119.88(11) . . ?
N18 K1 N17 177.9(2) . . ?
O9 K1 C91 19.0(3) . . ?
O10 K1 C91 43.9(3) . . ?
O13 K1 C91 120.2(2) . . ?
O12 K1 C91 93.5(2) . . ?
O14 K1 C91 130.1(2) . . ?
O11 K1 C91 119.27(18) . . ?
N18 K1 C91 104.9(3) . . ?
N17 K1 C91 76.4(3) . . ?
C91 O9 C90 115.9(8) . . ?
C91 O9 K1 115.9(6) . . ?
C90 O9 K1 115.6(4) . . ?
C93 O10 C92 114.9(7) . . ?
C93 O10 K1 116.8(5) . . ?
C92 O10 K1 112.5(5) . . ?
C97 O11 C96 111.8(3) . . ?
C97 O11 K1 111.3(3) . . ?
C96 O11 K1 116.7(2) . . ?
C98 O12 C99 110.9(4) . . ?
C98 O12 K1 114.5(3) . . ?
C99 O12 K1 116.0(3) . . ?
C102 O13 C103 109.7(5) . . ?
C102 O13 K1 117.8(5) . . ?
C103 O13 K1 116.4(3) . . ?
C104 O14 C105 114.5(6) . . ?
C104 O14 K1 113.7(4) . . ?
C105 O14 K1 117.9(3) . . ?
C89 N17 C100 114.9(7) . . ?
C89 N17 C101 104.4(7) . . ?
C100 N17 C101 111.1(7) . . ?
C89 N17 K1 110.0(5) . . ?
C100 N17 K1 107.7(4) . . ?
C101 N17 K1 108.7(5) . . ?
C106 N18 C95 112.7(6) . . ?
C106 N18 C94 106.8(6) . . ?
C95 N18 C94 110.4(4) . . ?
C106 N18 K1 108.7(3) . . ?
C95 N18 K1 108.6(3) . . ?
C94 N18 K1 109.6(4) . . ?
N17 C89 C90 109.7(7) . . ?
N17 C89 H89A 109.7 . . ?
C90 C89 H89A 109.7 . . ?
N17 C89 H89B 109.7 . . ?
C90 C89 H89B 109.7 . . ?
H89A C89 H89B 108.2 . . ?
C89 C90 O9 113.0(5) . . ?
C89 C90 H90A 109.0 . . ?
O9 C90 H90A 109.0 . . ?
C89 C90 H90B 109.0 . . ?
O9 C90 H90B 109.0 . . ?
H90A C90 H90B 107.8 . . ?
O9 C91 C92 111.4(8) . . ?
O9 C91 K1 45.2(4) . . ?
C92 C91 K1 81.5(5) . . ?
O9 C91 H91A 109.3 . . ?
C92 C91 H91A 109.3 . . ?
K1 C91 H91A 153.9 . . ?
O9 C91 H91B 109.3 . . ?
C92 C91 H91B 109.3 . . ?
K1 C91 H91B 89.5 . . ?
H91A C91 H91B 108.0 . . ?
O10 C92 C91 111.2(7) . . ?
O10 C92 H92A 109.4 . . ?
C91 C92 H92A 109.4 . . ?
O10 C92 H92B 109.4 . . ?
C91 C92 H92B 109.4 . . ?
H92A C92 H92B 108.0 . . ?
O10 C93 C94 109.6(6) . . ?
O10 C93 H93A 109.7 . . ?
C94 C93 H93A 109.7 . . ?
O10 C93 H93B 109.7 . . ?
C94 C93 H93B 109.7 . . ?
H93A C93 H93B 108.2 . . ?
N18 C94 C93 112.8(5) . . ?
N18 C94 H94A 109.0 . . ?
C93 C94 H94A 109.0 . . ?
N18 C94 H94B 109.0 . . ?
C93 C94 H94B 109.0 . . ?
H94A C94 H94B 107.8 . . ?
N18 C95 C96 113.9(5) . . ?
N18 C95 H95A 108.8 . . ?
C96 C95 H95A 108.8 . . ?
N18 C95 H95B 108.8 . . ?
C96 C95 H95B 108.8 . . ?
H95A C95 H95B 107.7 . . ?
O11 C96 C95 108.8(4) . . ?
O11 C96 H96A 109.9 . . ?
C95 C96 H96A 109.9 . . ?
O11 C96 H96B 109.9 . . ?
C95 C96 H96B 109.9 . . ?
H96A C96 H96B 108.3 . . ?
O11 C97 C98 109.2(4) . . ?
O11 C97 H97A 109.8 . . ?
C98 C97 H97A 109.8 . . ?
O11 C97 H97B 109.8 . . ?
C98 C97 H97B 109.8 . . ?
H97A C97 H97B 108.3 . . ?
O12 C98 C97 109.6(4) . . ?
O12 C98 H98A 109.7 . . ?
C97 C98 H98A 109.7 . . ?
O12 C98 H98B 109.7 . . ?
C97 C98 H98B 109.7 . . ?
H98A C98 H98B 108.2 . . ?
O12 C99 C100 109.2(6) . . ?
O12 C99 H99A 109.8 . . ?
C100 C99 H99A 109.8 . . ?
O12 C99 H99B 109.8 . . ?
C100 C99 H99B 109.8 . . ?
H99A C99 H99B 108.3 . . ?
N17 C100 C99 113.4(6) . . ?
N17 C100 H10D 108.9 . . ?
C99 C100 H10D 108.9 . . ?
N17 C100 H10E 108.9 . . ?
C99 C100 H10E 108.9 . . ?
H10D C100 H10E 107.7 . . ?
C102 C101 N17 110.9(7) . . ?
C102 C101 H10F 109.5 . . ?
N17 C101 H10F 109.5 . . ?
C102 C101 H10G 109.5 . . ?
N17 C101 H10G 109.5 . . ?
H10F C101 H10G 108.1 . . ?
O13 C102 C101 107.4(6) . . ?
O13 C102 H10H 110.2 . . ?
C101 C102 H10H 110.2 . . ?
O13 C102 H10I 110.2 . . ?
C101 C102 H10I 110.2 . . ?
H10H C102 H10I 108.5 . . ?
O13 C103 C104 109.9(5) . . ?
O13 C103 H10J 109.7 . . ?
C104 C103 H10J 109.7 . . ?
O13 C103 H10K 109.7 . . ?
C104 C103 H10K 109.7 . . ?
H10J C103 H10K 108.2 . . ?
O14 C104 C103 108.4(5) . . ?
O14 C104 H10L 110.0 . . ?
C103 C104 H10L 110.0 . . ?
O14 C104 H10M 110.0 . . ?
C103 C104 H10M 110.0 . . ?
H10L C104 H10M 108.4 . . ?
O14 C105 C106 110.0(5) . . ?
O14 C105 H10N 109.7 . . ?
C106 C105 H10N 109.7 . . ?
O14 C105 H10O 109.7 . . ?
C106 C105 H10O 109.7 . . ?
H10N C105 H10O 108.2 . . ?
N18 C106 C105 113.5(6) . . ?
N18 C106 H10P 108.9 . . ?
C105 C106 H10P 108.9 . . ?
N18 C106 H10Q 108.9 . . ?
C105 C106 H10Q 108.9 . . ?
H10P C106 H10Q 107.7 . . ?
O16 K2 O15 60.42(13) . . ?
O16 K2 O18 122.19(15) . . ?
O15 K2 O18 98.30(12) . . ?
O16 K2 O20 100.85(15) . . ?
O15 K2 O20 123.09(12) . . ?
O18 K2 O20 131.77(12) . . ?
O16 K2 O19 136.82(13) . . ?
O15 K2 O19 96.97(11) . . ?
O18 K2 O19 95.61(13) . . ?
O20 K2 O19 58.91(12) . . ?
O16 K2 O17 98.59(12) . . ?
O15 K2 O17 136.66(12) . . ?
O18 K2 O17 59.09(12) . . ?
O20 K2 O17 96.63(12) . . ?
O19 K2 O17 120.00(12) . . ?
O16 K2 N20 62.87(15) . . ?
O15 K2 N20 122.51(13) . . ?
O18 K2 N20 119.33(14) . . ?
O20 K2 N20 60.15(15) . . ?
O19 K2 N20 118.52(15) . . ?
O17 K2 N20 60.47(14) . . ?
O16 K2 N19 119.96(14) . . ?
O15 K2 N19 60.05(13) . . ?
O18 K2 N19 60.94(13) . . ?
O20 K2 N19 117.06(14) . . ?
O19 K2 N19 58.51(14) . . ?
O17 K2 N19 119.40(13) . . ?
N20 K2 N19 176.80(16) . . ?
C109 O15 C108 111.3(5) . . ?
C109 O15 K2 113.9(4) . . ?
C108 O15 K2 116.8(3) . . ?
C110 O16 C111 112.0(6) . . ?
C110 O16 K2 115.0(4) . . ?
C111 O16 K2 112.8(4) . . ?
C114 O17 C115 114.0(5) . . ?
C114 O17 K2 114.7(4) . . ?
C115 O17 K2 114.5(4) . . ?
C117 O18 C116 111.2(5) . . ?
C117 O18 K2 115.4(4) . . ?
C116 O18 K2 115.5(3) . . ?
C121 O19 C120 110.5(5) . . ?
C121 O19 K2 115.3(4) . . ?
C120 O19 K2 116.8(3) . . ?
C123 O20 C122 112.4(5) . . ?
C123 O20 K2 116.4(4) . . ?
C122 O20 K2 113.6(3) . . ?
C119 N19 C107 110.3(5) . . ?
C119 N19 C118 108.6(6) . . ?
C107 N19 C118 108.9(5) . . ?
C119 N19 K2 111.8(4) . . ?
C107 N19 K2 109.2(4) . . ?
C118 N19 K2 107.9(4) . . ?
C124 N20 C112 112.4(6) . . ?
C124 N20 C113 109.7(6) . . ?
C112 N20 C113 109.8(6) . . ?
C124 N20 K2 108.2(3) . . ?
C112 N20 K2 106.8(4) . . ?
C113 N20 K2 109.9(4) . . ?
N19 C107 C108 115.0(5) . . ?
N19 C107 H10R 108.5 . . ?
C108 C107 H10R 108.5 . . ?
N19 C107 H10S 108.5 . . ?
C108 C107 H10S 108.5 . . ?
H10R C107 H10S 107.5 . . ?
O15 C108 C107 109.0(5) . . ?
O15 C108 H10T 109.9 . . ?
C107 C108 H10T 109.9 . . ?
O15 C108 H10U 109.9 . . ?
C107 C108 H10U 109.9 . . ?
H10T C108 H10U 108.3 . . ?
O15 C109 C110 109.6(6) . . ?
O15 C109 H10V 109.7 . . ?
C110 C109 H10V 109.8 . . ?
O15 C109 H10W 109.7 . . ?
C110 C109 H10W 109.7 . . ?
H10V C109 H10W 108.2 . . ?
O16 C110 C109 109.7(6) . . ?
O16 C110 H11D 109.7 . . ?
C109 C110 H11D 109.7 . . ?
O16 C110 H11E 109.7 . . ?
C109 C110 H11E 109.7 . . ?
H11D C110 H11E 108.2 . . ?
O16 C111 C112 110.8(7) . . ?
O16 C111 H11F 109.5 . . ?
C112 C111 H11F 109.5 . . ?
O16 C111 H11G 109.5 . . ?
C112 C111 H11G 109.5 . . ?
H11F C111 H11G 108.1 . . ?
N20 C112 C111 114.5(6) . . ?
N20 C112 H11H 108.6 . . ?
C111 C112 H11H 108.6 . . ?
N20 C112 H11I 108.6 . . ?
C111 C112 H11I 108.6 . . ?
H11H C112 H11I 107.6 . . ?
N20 C113 C114 114.4(6) . . ?
N20 C113 H11J 108.7 . . ?
C114 C113 H11J 108.7 . . ?
N20 C113 H11K 108.7 . . ?
C114 C113 H11K 108.7 . . ?
H11J C113 H11K 107.6 . . ?
O17 C114 C113 109.1(5) . . ?
O17 C114 H11L 109.9 . . ?
C113 C114 H11L 109.9 . . ?
O17 C114 H11M 109.9 . . ?
C113 C114 H11M 109.9 . . ?
H11L C114 H11M 108.3 . . ?
O17 C115 C116 109.8(5) . . ?
O17 C115 H11N 109.7 . . ?
C116 C115 H11N 109.7 . . ?
O17 C115 H11O 109.7 . . ?
C116 C115 H11O 109.7 . . ?
H11N C115 H11O 108.2 . . ?
O18 C116 C115 109.2(5) . . ?
O18 C116 H11P 109.8 . . ?
C115 C116 H11P 109.8 . . ?
O18 C116 H11Q 109.8 . . ?
C115 C116 H11Q 109.8 . . ?
H11P C116 H11Q 108.3 . . ?
O18 C117 C118 108.9(6) . . ?
O18 C117 H11R 109.9 . . ?
C118 C117 H11R 109.9 . . ?
O18 C117 H11S 109.9 . . ?
C118 C117 H11S 109.9 . . ?
H11R C117 H11S 108.3 . . ?
N19 C118 C117 114.3(5) . . ?
N19 C118 H11T 108.7 . . ?
C117 C118 H11T 108.7 . . ?
N19 C118 H11U 108.7 . . ?
C117 C118 H11U 108.7 . . ?
H11T C118 H11U 107.6 . . ?
N19 C119 C120 112.9(5) . . ?
N19 C119 H11V 109.0 . . ?
C120 C119 H11V 109.0 . . ?
N19 C119 H11W 109.0 . . ?
C120 C119 H11W 109.0 . . ?
H11V C119 H11W 107.8 . . ?
O19 C120 C119 108.5(5) . . ?
O19 C120 H12A 110.0 . . ?
C119 C120 H12A 110.0 . . ?
O19 C120 H12B 110.0 . . ?
C119 C120 H12B 110.0 . . ?
H12A C120 H12B 108.4 . . ?
O19 C121 C122 108.4(5) . . ?
O19 C121 H12C 110.0 . . ?
C122 C121 H12C 110.0 . . ?
O19 C121 H12D 110.0 . . ?
C122 C121 H12D 110.0 . . ?
H12C C121 H12D 108.4 . . ?
O20 C122 C121 110.8(5) . . ?
O20 C122 H12E 109.5 . . ?
C121 C122 H12E 109.5 . . ?
O20 C122 H12F 109.5 . . ?
C121 C122 H12F 109.5 . . ?
H12E C122 H12F 108.1 . . ?
O20 C123 C124 108.3(5) . . ?
O20 C123 H12G 110.0 . . ?
C124 C123 H12G 110.0 . . ?
O20 C123 H12H 110.0 . . ?
C124 C123 H12H 110.0 . . ?
H12G C123 H12H 108.4 . . ?
N20 C124 C123 115.6(5) . . ?
N20 C124 H12I 108.4 . . ?
C123 C124 H12I 108.4 . . ?
N20 C124 H12J 108.4 . . ?
C123 C124 H12J 108.4 . . ?
H12I C124 H12J 107.4 . . ?
C130 C125 C126 121.6(6) . . ?
C130 C125 Cl1 119.4(5) . . ?
C126 C125 Cl1 119.0(4) . . ?
C125 C126 C127 119.0(5) . . ?
C125 C126 H126 120.5 . . ?
C127 C126 H126 120.5 . . ?
C128 C127 C126 119.7(6) . . ?
C128 C127 H127 120.1 . . ?
C126 C127 H127 120.1 . . ?
C129 C128 C127 120.3(6) . . ?
C129 C128 H128 119.9 . . ?
C127 C128 H128 119.9 . . ?
C128 C129 C130 120.8(5) . . ?
C128 C129 H129 119.6 . . ?
C130 C129 H129 119.6 . . ?
C125 C130 C129 118.6(5) . . ?
C125 C130 H130 120.7 . . ?
C129 C130 H130 120.7 . . ?
C132 C131 C136 134.4(4) . . ?
C132 C131 Cl2 113.2(6) . . ?
C136 C131 Cl2 112.2(5) . . ?
C132 C131 H131 112.8 . . ?
C136 C131 H131 112.8 . . ?
C131 C132 C133 104.7(4) . . ?
C131 C132 Cl2A 133.9(5) . . ?
C133 C132 Cl2A 120.2(5) . . ?
C131 C132 H132 127.7 . . ?
C133 C132 H132 127.7 . . ?
C134 C133 C132 127.7(7) . . ?
C134 C133 H133 116.1 . . ?
C132 C133 H133 116.1 . . ?
C135 C134 C133 116.9(9) . . ?
C135 C134 H134 121.5 . . ?
C133 C134 H134 121.5 . . ?
C134 C135 C136 122.8(8) . . ?
C134 C135 H135 118.6 . . ?
C136 C135 H135 118.6 . . ?
C131 C136 C135 112.8(4) . . ?
C131 C136 H136 123.6 . . ?
C135 C136 H136 123.6 . . ?
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 C01 1.782(4) . ?
Fe1 N3 1.983(3) . ?
Fe1 N1 1.991(3) . ?
Fe1 N2 1.998(3) . ?
Fe1 N4 1.998(3) . ?
Fe1 N01 2.006(4) . ?
N01 O01 1.247(4) . ?
N01 O02 1.252(4) . ?
C01 O03 1.150(5) . ?
O1 C7 1.217(5) . ?
O2 C18 1.212(6) . ?
O3 C29 1.219(5) . ?
O4 C40 1.218(6) . ?
N1 C2A 1.366(5) . ?
N1 C1A 1.370(5) . ?
N2 C3A 1.359(5) . ?
N2 C4A 1.370(5) . ?
N3 C5A 1.364(5) . ?
N3 C6A 1.369(5) . ?
N4 C7A 1.371(5) . ?
N4 C8A 1.374(5) . ?
N5 C7 1.351(5) . ?
N5 C6 1.409(5) . ?
N5 H5N 0.821(11) . ?
N6 C18 1.367(6) . ?
N6 C17 1.406(6) . ?
N6 H6N 0.824(11) . ?
N7 C29 1.354(6) . ?
N7 C28 1.404(6) . ?
N7 H7N 0.823(11) . ?
N8 C40 1.370(6) . ?
N8 C39 1.407(6) . ?
N8 H8N 0.818(11) . ?
C1A C4M 1.389(6) . ?
C1A C1B 1.436(5) . ?
C2A C1M 1.391(5) . ?
C2A C2B 1.438(5) . ?
C3A C1M 1.394(5) . ?
C3A C3B 1.435(5) . ?
C4A C2M 1.383(5) . ?
C4A C4B 1.439(5) . ?
C5A C2M 1.395(5) . ?
C5A C5B 1.444(5) . ?
C6A C3M 1.384(6) . ?
C6A C6B 1.446(5) . ?
C7A C3M 1.391(5) . ?
C7A C7B 1.438(6) . ?
C8A C4M 1.384(5) . ?
C8A C8B 1.436(6) . ?
C1B C2B 1.335(6) . ?
C1B H1B1 0.9500 . ?
C2B H2B1 0.9500 . ?
C3B C4B 1.344(6) . ?
C3B H3B1 0.9500 . ?
C4B H4B1 0.9500 . ?
C5B C6B 1.331(6) . ?
C5B H5B1 0.9500 . ?
C6B H6B1 0.9500 . ?
C7B C8B 1.341(6) . ?
C7B H7B1 0.9500 . ?
C8B H8B1 0.9500 . ?
C1M C1 1.506(5) . ?
C2M C12 1.501(5) . ?
C3M C23 1.497(5) . ?
C4M C34 1.501(5) . ?
C1 C2 1.390(6) . ?
C1 C6 1.398(6) . ?
C2 C3 1.385(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.376(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.402(5) . ?
C5 H5 0.9500 . ?
C7 C8 1.533(6) . ?
C8 C11 1.521(6) . ?
C8 C10 1.531(6) . ?
C8 C9 1.539(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.383(6) . ?
C12 C17 1.396(6) . ?
C13 C14 1.392(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.364(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.369(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.397(6) . ?
C16 H16 0.9500 . ?
C18 C19 1.524(7) . ?
C19 C20 1.528(6) . ?
C19 C22 1.534(6) . ?
C19 C21 1.541(7) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.390(6) . ?
C23 C28 1.408(6) . ?
C24 C25 1.379(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.371(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.377(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.391(6) . ?
C27 H27 0.9500 . ?
C29 C30 1.533(6) . ?
C30 C32 1.521(7) . ?
C30 C31 1.528(7) . ?
C30 C33 1.531(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.388(6) . ?
C34 C39 1.398(6) . ?
C35 C36 1.386(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.363(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.376(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.389(6) . ?
C38 H38 0.9500 . ?
C40 C41 1.529(7) . ?
C41 C42 1.521(7) . ?
C41 C44 1.521(7) . ?
C41 C43 1.525(7) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
Fe2 C02 1.789(5) . ?
Fe2 N12 1.991(3) . ?
Fe2 N10 1.992(3) . ?
Fe2 N11 2.002(3) . ?
Fe2 N9 2.003(3) . ?
Fe2 N02 2.009(4) . ?
N02 O04 1.206(7) . ?
N02 O05A 1.229(6) . ?
N02 O04A 1.259(6) . ?
N02 O05 1.268(7) . ?
C02 O06 1.140(5) . ?
O5 C51 1.216(5) . ?
O6 C62 1.201(6) . ?
O7 C73 1.219(5) . ?
O8 C84 1.209(6) . ?
N9 C9A 1.363(5) . ?
N9 C10A 1.377(5) . ?
N10 C11A 1.368(5) . ?
N10 C12A 1.372(5) . ?
N11 C14A 1.366(5) . ?
N11 C13A 1.370(5) . ?
N12 C16A 1.370(5) . ?
N12 C15A 1.380(5) . ?
N13 C51 1.366(6) . ?
N13 C50 1.411(6) . ?
N13 H13N 0.820(11) . ?
N14 C62 1.363(6) . ?
N14 C61 1.403(5) . ?
N14 H14N 0.820(11) . ?
N15 C73 1.352(6) . ?
N15 C72 1.408(6) . ?
N15 H15N 0.821(11) . ?
N16 C84 1.359(6) . ?
N16 C83 1.394(6) . ?
N16 H16N 0.820(11) . ?
C9A C8M 1.394(6) . ?
C9A C9B 1.440(5) . ?
C10A C5M 1.387(6) . ?
C10A C10B 1.435(5) . ?
C11A C5M 1.395(6) . ?
C11A C11B 1.433(6) . ?
C12A C6M 1.385(6) . ?
C12A C12B 1.443(6) . ?
C13A C6M 1.381(6) . ?
C13A C13B 1.440(5) . ?
C14A C7M 1.387(5) . ?
C14A C14B 1.438(6) . ?
C15A C7M 1.385(5) . ?
C15A C15B 1.433(5) . ?
C16A C8M 1.399(5) . ?
C16A C16B 1.437(5) . ?
C9B C10B 1.336(6) . ?
C9B H9B1 0.9500 . ?
C10B H101 0.9500 . ?
C11B C12B 1.342(6) . ?
C11B H111 0.9500 . ?
C12B H121 0.9500 . ?
C13B C14B 1.333(6) . ?
C13B H131 0.9500 . ?
C14B H141 0.9500 . ?
C15B C16B 1.332(6) . ?
C15B H151 0.9500 . ?
C16B H161 0.9500 . ?
C5M C45 1.490(5) . ?
C6M C56 1.504(5) . ?
C7M C67 1.501(5) . ?
C8M C78 1.491(5) . ?
C45 C50 1.397(6) . ?
C45 C46 1.403(7) . ?
C46 C47 1.377(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.375(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.379(7) . ?
C48 H48 0.9500 . ?
C49 C50 1.398(6) . ?
C49 H49 0.9500 . ?
C51 C52 1.534(7) . ?
C52 C55 1.527(7) . ?
C52 C53 1.534(6) . ?
C52 C54 1.537(8) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C61 1.387(6) . ?
C56 C57 1.394(6) . ?
C57 C58 1.375(6) . ?
C57 H57 0.9500 . ?
C58 C59 1.385(7) . ?
C58 H58 0.9500 . ?
C59 C60 1.370(6) . ?
C59 H59 0.9500 . ?
C60 C61 1.396(6) . ?
C60 H60 0.9500 . ?
C62 C63 1.539(7) . ?
C63 C64 1.486(8) . ?
C63 C65 1.496(7) . ?
C63 C66A 1.517(8) . ?
C63 C65A 1.518(12) . ?
C63 C66 1.554(7) . ?
C63 C64A 1.564(7) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C64A H64D 0.9800 . ?
C64A H64E 0.9800 . ?
C64A H64F 0.9800 . ?
C65A H65D 0.9800 . ?
C65A H65E 0.9800 . ?
C65A H65F 0.9800 . ?
C66A H66D 0.9800 . ?
C66A H66E 0.9800 . ?
C66A H66F 0.9800 . ?
C67 C68 1.386(6) . ?
C67 C72 1.404(6) . ?
C68 C69 1.387(6) . ?
C68 H68 0.9500 . ?
C69 C70 1.382(7) . ?
C69 H69 0.9500 . ?
C70 C71 1.373(7) . ?
C70 H70 0.9500 . ?
C71 C72 1.385(6) . ?
C71 H71 0.9500 . ?
C73 C74 1.505(7) . ?
C74 C77 1.485(6) . ?
C74 C76A 1.502(9) . ?
C74 C76 1.535(6) . ?
C74 C75 1.537(7) . ?
C74 C77A 1.554(9) . ?
C74 C75A 1.566(9) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C75A H75D 0.9800 . ?
C75A H75E 0.9800 . ?
C75A H75F 0.9800 . ?
C76A H76D 0.9800 . ?
C76A H76E 0.9800 . ?
C76A H76F 0.9800 . ?
C77A H77D 0.9800 . ?
C77A H77E 0.9800 . ?
C77A H77F 0.9800 . ?
C78 C79 1.371(7) . ?
C78 C83 1.419(6) . ?
C79 C80 1.390(6) . ?
C79 H79 0.9500 . ?
C80 C81 1.384(8) . ?
C80 H80 0.9500 . ?
C81 C82 1.354(8) . ?
C81 H81 0.9500 . ?
C82 C83 1.390(6) . ?
C82 H82 0.9500 . ?
C84 C85 1.522(8) . ?
C85 C88 1.517(8) . ?
C85 C86 1.519(8) . ?
C85 C87 1.526(7) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
K1 O9 2.779(4) . ?
K1 O10 2.786(4) . ?
K1 O13 2.801(4) . ?
K1 O12 2.808(3) . ?
K1 O14 2.818(4) . ?
K1 O11 2.825(3) . ?
K1 N18 2.938(4) . ?
K1 N17 3.048(5) . ?
K1 C91 3.526(9) . ?
O9 C91 1.274(13) . ?
O9 C90 1.560(9) . ?
O10 C93 1.374(11) . ?
O10 C92 1.479(11) . ?
O11 C97 1.419(5) . ?
O11 C96 1.428(5) . ?
O12 C98 1.421(5) . ?
O12 C99 1.431(7) . ?
O13 C102 1.401(10) . ?
O13 C103 1.424(9) . ?
O14 C104 1.399(8) . ?
O14 C105 1.452(8) . ?
N17 C89 1.360(9) . ?
N17 C100 1.472(9) . ?
N17 C101 1.509(13) . ?
N18 C106 1.422(8) . ?
N18 C95 1.469(7) . ?
N18 C94 1.489(9) . ?
C89 C90 1.456(8) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C92 1.496(10) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.503(8) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 C96 1.483(6) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 C98 1.491(6) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 C100 1.488(7) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 H10D 0.9900 . ?
C100 H10E 0.9900 . ?
C101 C102 1.472(9) . ?
C101 H10F 0.9900 . ?
C101 H10G 0.9900 . ?
C102 H10H 0.9900 . ?
C102 H10I 0.9900 . ?
C103 C104 1.477(8) . ?
C103 H10J 0.9900 . ?
C103 H10K 0.9900 . ?
C104 H10L 0.9900 . ?
C104 H10M 0.9900 . ?
C105 C106 1.473(8) . ?
C105 H10N 0.9900 . ?
C105 H10O 0.9900 . ?
C106 H10P 0.9900 . ?
C106 H10Q 0.9900 . ?
K2 O16 2.776(4) . ?
K2 O15 2.832(4) . ?
K2 O18 2.843(4) . ?
K2 O20 2.846(4) . ?
K2 O19 2.853(4) . ?
K2 O17 2.875(4) . ?
K2 N20 3.006(5) . ?
K2 N19 3.010(5) . ?
O15 C109 1.396(7) . ?
O15 C108 1.414(7) . ?
O16 C110 1.422(8) . ?
O16 C111 1.454(9) . ?
O17 C114 1.426(8) . ?
O17 C115 1.429(8) . ?
O18 C117 1.430(8) . ?
O18 C116 1.432(7) . ?
O19 C121 1.391(8) . ?
O19 C120 1.437(7) . ?
O20 C123 1.390(7) . ?
O20 C122 1.434(7) . ?
N19 C119 1.443(9) . ?
N19 C107 1.468(8) . ?
N19 C118 1.477(9) . ?
N20 C124 1.464(9) . ?
N20 C112 1.474(9) . ?
N20 C113 1.480(8) . ?
C107 C108 1.481(10) . ?
C107 H10R 0.9900 . ?
C107 H10S 0.9900 . ?
C108 H10T 0.9900 . ?
C108 H10U 0.9900 . ?
C109 C110 1.490(11) . ?
C109 H10V 0.9900 . ?
C109 H10W 0.9900 . ?
C110 H11D 0.9900 . ?
C110 H11E 0.9900 . ?
C111 C112 1.496(10) . ?
C111 H11F 0.9900 . ?
C111 H11G 0.9900 . ?
C112 H11H 0.9900 . ?
C112 H11I 0.9900 . ?
C113 C114 1.501(10) . ?
C113 H11J 0.9900 . ?
C113 H11K 0.9900 . ?
C114 H11L 0.9900 . ?
C114 H11M 0.9900 . ?
C115 C116 1.466(10) . ?
C115 H11N 0.9900 . ?
C115 H11O 0.9900 . ?
C116 H11P 0.9900 . ?
C116 H11Q 0.9900 . ?
C117 C118 1.494(9) . ?
C117 H11R 0.9900 . ?
C117 H11S 0.9900 . ?
C118 H11T 0.9900 . ?
C118 H11U 0.9900 . ?
C119 C120 1.461(10) . ?
C119 H11V 0.9900 . ?
C119 H11W 0.9900 . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
C121 C122 1.446(9) . ?
C121 H12C 0.9900 . ?
C121 H12D 0.9900 . ?
C122 H12E 0.9900 . ?
C122 H12F 0.9900 . ?
C123 C124 1.489(10) . ?
C123 H12G 0.9900 . ?
C123 H12H 0.9900 . ?
C124 H12I 0.9900 . ?
C124 H12J 0.9900 . ?
Cl1 C125 1.739(6) . ?
C125 C130 1.371(7) . ?
C125 C126 1.378(8) . ?
C126 C127 1.382(8) . ?
C126 H126 0.9500 . ?
C127 C128 1.378(8) . ?
C127 H127 0.9500 . ?
C128 C129 1.369(8) . ?
C128 H128 0.9500 . ?
C129 C130 1.375(8) . ?
C129 H129 0.9500 . ?
C130 H130 0.9500 . ?
C131 C132 1.345(10) . ?
C131 C136 1.361(9) . ?
C131 Cl2 1.827(6) . ?
C131 H131 0.9500 . ?
C132 C133 1.434(10) . ?
C132 Cl2A 1.840(6) . ?
C132 H132 0.9500 . ?
C133 C134 1.372(11) . ?
C133 H133 0.9500 . ?
C134 C135 1.324(10) . ?
C134 H134 0.9500 . ?
C135 C136 1.381(7) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
