#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:35:19 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179852 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/48/7014809.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_7014809
loop_
_publ_author_name
'Chmel, Nikola Paul'
'Allan, Laura E. N.'
'Becker, Jan M.'
'Clarkson, Guy J.'
'Turner, Scott S.'
'Scott, Peter'
_publ_section_title
;
 TTF salts of optically pure cobalt pyridine amidates; detection of
 soluble assemblies with stoichiometry corresponding to the solid
 state.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1722
_journal_page_last               1731
_journal_paper_doi               10.1039/c0dt01184c
_journal_volume                  40
_journal_year                    2011
_chemical_absolute_configuration rmad
_chemical_formula_sum            'C58 H66 Fe K N6 O10'
_chemical_formula_weight         1102.12
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 99.309(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.5438(10)
_cell_length_b                   13.1192(9)
_cell_length_c                   26.7367(17)
_cell_measurement_reflns_used    7268
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     5380.4(6)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean '4096x4096pixels / 62x62mm'
_diffrn_measured_fraction_theta_full 0.910
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type
'Bruker-Nonius APEX II CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0799
_diffrn_reflns_av_sigmaI/netI    0.1670
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            32109
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.92
_diffrn_standards_decay_%        nil
_exptl_absorpt_coefficient_mu    0.423
_exptl_absorpt_correction_T_max  0.9792
_exptl_absorpt_correction_T_min  0.9122
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, G.M., 2007)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2324
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.107
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881, 6068 Friedel pairs'
_refine_ls_abs_structure_Flack   0.15(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1434
_refine_ls_number_reflns         15168
_refine_ls_number_restraints     1902
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.1895
_refine_ls_R_factor_gt           0.0922
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+18.2602P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1410
_refine_ls_wR_factor_ref         0.1766
_reflns_number_gt                8834
_reflns_number_total             15168
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01184C.TXT
_cod_data_source_block           ch1
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7014809
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe -0.25119(9) -0.15689(11) 1.89564(6) 0.0273(4) Uani 1 1 d U . .
K1 K -0.26904(16) -0.1018(2) 1.16374(10) 0.0452(7) Uani 1 1 d U . .
Fe2 Fe -0.23603(9) 0.08921(10) 1.39706(6) 0.0257(4) Uani 1 1 d U A .
K2 K -0.29035(15) 0.01597(19) 1.65873(9) 0.0356(6) Uani 1 1 d U . .
C1 C -0.2974(7) 0.1472(8) 1.8459(4) 0.036(3) Uani 1 1 d U . .
H1A H -0.3300 0.0899 1.8319 0.044 Uiso 1 1 calc R . .
C2 C -0.2731(7) 0.2222(8) 1.8136(5) 0.037(3) Uani 1 1 d U . .
H2A H -0.2877 0.2160 1.7778 0.044 Uiso 1 1 calc R . .
C3 C -0.2268(7) 0.3059(8) 1.8356(5) 0.038(3) Uani 1 1 d U . .
H3A H -0.2109 0.3583 1.8143 0.045 Uiso 1 1 calc R . .
C4 C -0.2040(7) 0.3147(8) 1.8860(5) 0.045(3) Uani 1 1 d U . .
H4A H -0.1716 0.3724 1.8999 0.054 Uiso 1 1 calc R . .
C5 C -0.2275(7) 0.2401(8) 1.9178(5) 0.036(3) Uani 1 1 d U . .
H5A H -0.2115 0.2462 1.9535 0.043 Uiso 1 1 calc R . .
C6 C -0.2752(6) 0.1553(8) 1.8968(4) 0.028(2) Uani 1 1 d U . .
C7 C -0.2977(6) 0.0708(7) 1.9315(4) 0.031(2) Uani 1 1 d U . .
H7A H -0.2850 0.0988 1.9667 0.037 Uiso 1 1 calc R . .
C8 C -0.3942(6) 0.0443(8) 1.9224(4) 0.040(3) Uani 1 1 d U . .
H8A H -0.4039 -0.0169 1.9417 0.060 Uiso 1 1 calc R . .
H8B H -0.4135 0.0317 1.8862 0.060 Uiso 1 1 calc R . .
H8C H -0.4275 0.1012 1.9334 0.060 Uiso 1 1 calc R . .
N1 N -0.2388(5) -0.0197(6) 1.9308(3) 0.0255(18) Uani 1 1 d U . .
O1 O -0.1368(4) 0.0701(5) 1.9869(3) 0.0289(17) Uani 1 1 d U . .
C9 C -0.1595(6) -0.0067(8) 1.9612(4) 0.024(2) Uani 1 1 d U . .
C10 C -0.1045(6) -0.0980(8) 1.9639(4) 0.027(2) Uani 1 1 d U . .
C11 C -0.0248(6) -0.1107(9) 1.9941(4) 0.034(3) Uani 1 1 d U . .
H11A H 0.0018 -0.0558 2.0140 0.040 Uiso 1 1 calc R . .
C12 C 0.0157(7) -0.2033(8) 1.9950(4) 0.032(3) Uani 1 1 d U . .
H12A H 0.0709 -0.2129 2.0156 0.039 Uiso 1 1 calc R . .
C13 C -0.0240(7) -0.2835(8) 1.9658(4) 0.031(2) Uani 1 1 d U . .
H13A H 0.0025 -0.3489 1.9671 0.037 Uiso 1 1 calc R . .
N2 N -0.1394(5) -0.1736(6) 1.9345(3) 0.0225(17) Uani 1 1 d U . .
C14 C -0.1015(7) -0.2662(8) 1.9353(4) 0.030(2) Uani 1 1 d U . .
O2 O -0.1309(4) -0.4308(5) 1.9003(3) 0.0352(18) Uani 1 1 d U . .
C15 C -0.1556(7) -0.3411(8) 1.9014(4) 0.028(2) Uani 1 1 d U . .
N3 N -0.2272(5) -0.2978(6) 1.8749(3) 0.0290(19) Uani 1 1 d U . .
C16 C -0.2885(7) -0.3565(8) 1.8372(4) 0.038(2) Uani 1 1 d U . .
H16A H -0.3380 -0.3089 1.8257 0.045 Uiso 1 1 calc R . .
C17 C -0.3295(7) -0.4476(8) 1.8613(4) 0.043(3) Uani 1 1 d U . .
H17A H -0.3557 -0.4237 1.8902 0.064 Uiso 1 1 calc R . .
H17B H -0.2843 -0.4981 1.8730 0.064 Uiso 1 1 calc R . .
H17C H -0.3746 -0.4788 1.8361 0.064 Uiso 1 1 calc R . .
C18 C -0.2553(7) -0.3880(8) 1.7895(4) 0.038(2) Uani 1 1 d U . .
C19 C -0.3045(8) -0.3629(9) 1.7440(5) 0.053(3) Uani 1 1 d U . .
H19A H -0.3570 -0.3257 1.7434 0.063 Uiso 1 1 calc R . .
C20 C -0.2788(8) -0.3911(10) 1.6988(4) 0.057(3) Uani 1 1 d U . .
H20A H -0.3138 -0.3716 1.6679 0.068 Uiso 1 1 calc R . .
C21 C -0.2038(8) -0.4468(10) 1.6973(5) 0.059(3) Uani 1 1 d U . .
H21A H -0.1878 -0.4678 1.6660 0.070 Uiso 1 1 calc R . .
C22 C -0.1540(8) -0.4702(8) 1.7421(5) 0.043(3) Uani 1 1 d U . .
H22A H -0.1008 -0.5056 1.7420 0.052 Uiso 1 1 calc R . .
C23 C -0.1783(7) -0.4440(8) 1.7881(4) 0.037(3) Uani 1 1 d U . .
H23A H -0.1429 -0.4640 1.8189 0.044 Uiso 1 1 calc R . .
C24 C -0.2663(8) -0.4267(9) 1.9928(4) 0.041(3) Uani 1 1 d U . .
H24A H -0.2193 -0.4031 1.9771 0.049 Uiso 1 1 calc R . .
C25 C -0.2738(8) -0.5301(9) 1.9999(5) 0.044(3) Uani 1 1 d U . .
H25A H -0.2349 -0.5764 1.9878 0.053 Uiso 1 1 calc R . .
C26 C -0.3393(8) -0.5652(9) 2.0249(5) 0.045(3) Uani 1 1 d U . .
H26A H -0.3453 -0.6361 2.0308 0.054 Uiso 1 1 calc R . .
C27 C -0.3953(8) -0.4966(10) 2.0410(5) 0.050(3) Uani 1 1 d U . .
H27A H -0.4404 -0.5204 2.0581 0.060 Uiso 1 1 calc R . .
C28 C -0.3871(7) -0.3933(9) 2.0328(4) 0.041(3) Uani 1 1 d U . .
H28A H -0.4261 -0.3474 2.0451 0.049 Uiso 1 1 calc R . .
C29 C -0.3233(7) -0.3550(9) 2.0071(4) 0.035(2) Uani 1 1 d U . .
C30 C -0.3124(7) -0.2425(8) 2.0004(4) 0.036(2) Uani 1 1 d U . .
H30A H -0.3606 -0.2103 2.0155 0.043 Uiso 1 1 calc R . .
C31 C -0.2300(6) -0.2024(8) 2.0309(4) 0.040(3) Uani 1 1 d U . .
H31A H -0.2298 -0.2168 2.0669 0.060 Uiso 1 1 calc R . .
H31B H -0.2265 -0.1286 2.0259 0.060 Uiso 1 1 calc R . .
H31C H -0.1797 -0.2356 2.0200 0.060 Uiso 1 1 calc R . .
N4 N -0.3280(5) -0.2100(6) 1.9455(3) 0.0277(18) Uani 1 1 d U . .
O3 O -0.4757(4) -0.2350(5) 1.9486(3) 0.0386(19) Uani 1 1 d U . .
C32 C -0.4151(6) -0.2098(7) 1.9264(4) 0.029(2) Uani 1 1 d U . .
C33 C -0.4329(6) -0.1724(8) 1.8733(4) 0.029(2) Uani 1 1 d U . .
C34 C -0.5142(6) -0.1624(9) 1.8448(4) 0.043(3) Uani 1 1 d U . .
H34A H -0.5647 -0.1829 1.8580 0.051 Uiso 1 1 calc R . .
C35 C -0.5215(7) -0.1221(8) 1.7965(4) 0.040(3) Uani 1 1 d U . .
H35A H -0.5776 -0.1135 1.7767 0.048 Uiso 1 1 calc R . .
C36 C -0.4477(7) -0.0939(9) 1.7765(4) 0.040(3) Uani 1 1 d U . .
H36A H -0.4512 -0.0672 1.7432 0.047 Uiso 1 1 calc R . .
N5 N -0.3624(5) -0.1428(6) 1.8555(3) 0.0238(17) Uani 1 1 d U . .
C37 C -0.3690(6) -0.1073(8) 1.8082(4) 0.027(2) Uani 1 1 d U . .
O4 O -0.2780(5) -0.0550(6) 1.7496(3) 0.0399(19) Uani 1 1 d U . .
C38 C -0.2801(7) -0.0832(7) 1.7924(4) 0.027(2) Uani 1 1 d U . .
N6 N -0.2143(5) -0.1063(7) 1.8307(3) 0.0312(19) Uani 1 1 d U . .
C39 C -0.1283(6) -0.0969(8) 1.8145(4) 0.035(2) Uani 1 1 d U . .
H39A H -0.1386 -0.0493 1.7849 0.042 Uiso 1 1 calc R . .
C40 C -0.1027(7) -0.1965(8) 1.7922(4) 0.050(3) Uani 1 1 d U . .
H40A H -0.1491 -0.2182 1.7650 0.075 Uiso 1 1 calc R . .
H40B H -0.0940 -0.2488 1.8187 0.075 Uiso 1 1 calc R . .
H40C H -0.0485 -0.1870 1.7785 0.075 Uiso 1 1 calc R . .
C41 C -0.0602(7) -0.0442(8) 1.8521(4) 0.028(2) Uani 1 1 d U . .
C42 C 0.0195(7) -0.0890(8) 1.8693(4) 0.030(2) Uani 1 1 d U . .
H42A H 0.0302 -0.1566 1.8591 0.036 Uiso 1 1 calc R . .
C43 C 0.0850(7) -0.0370(9) 1.9016(4) 0.040(3) Uani 1 1 d U . .
H43A H 0.1392 -0.0692 1.9132 0.048 Uiso 1 1 calc R . .
C44 C 0.0704(7) 0.0611(9) 1.9165(4) 0.041(3) Uani 1 1 d U . .
H44A H 0.1147 0.0975 1.9379 0.049 Uiso 1 1 calc R . .
C45 C -0.0080(7) 0.1051(8) 1.9003(4) 0.040(3) Uani 1 1 d U . .
H45A H -0.0192 0.1714 1.9120 0.048 Uiso 1 1 calc R . .
C46 C -0.0721(7) 0.0558(8) 1.8672(4) 0.031(2) Uani 1 1 d U . .
H46A H -0.1248 0.0904 1.8545 0.038 Uiso 1 1 calc R . .
C47 C -0.2960(6) -0.2333(7) 1.3346(4) 0.024(2) Uani 1 1 d U . .
H47A H -0.3210 -0.1768 1.3152 0.029 Uiso 1 1 calc R . .
C48 C -0.2763(8) -0.3206(8) 1.3105(4) 0.037(3) Uani 1 1 d U . .
H48A H -0.2850 -0.3224 1.2745 0.045 Uiso 1 1 calc R . .
C49 C -0.2448(7) -0.4041(9) 1.3370(4) 0.040(3) Uani 1 1 d U . .
H49A H -0.2328 -0.4643 1.3196 0.049 Uiso 1 1 calc R . .
C50 C -0.2297(7) -0.4013(9) 1.3901(4) 0.035(3) Uani 1 1 d U . .
H50A H -0.2077 -0.4596 1.4091 0.042 Uiso 1 1 calc R . .
C51 C -0.2475(6) -0.3115(8) 1.4147(4) 0.031(2) Uani 1 1 d U . .
H51A H -0.2371 -0.3091 1.4507 0.038 Uiso 1 1 calc R . .
C52 C -0.2795(6) -0.2269(7) 1.3880(4) 0.023(2) Uani 1 1 d U . .
C53 C -0.3034(6) -0.1303(7) 1.4141(4) 0.026(2) Uani 1 1 d U . .
H53A H -0.3505 -0.0977 1.3894 0.032 Uiso 1 1 calc R . .
C54 C -0.3443(6) -0.1488(8) 1.4614(4) 0.038(3) Uani 1 1 d U . .
H54A H -0.3660 -0.0842 1.4729 0.057 Uiso 1 1 calc R . .
H54B H -0.3003 -0.1771 1.4883 0.057 Uiso 1 1 calc R . .
H54C H -0.3927 -0.1970 1.4535 0.057 Uiso 1 1 calc R . .
N7 N -0.2332(5) -0.0540(6) 1.4227(3) 0.0240(18) Uani 1 1 d U . .
O5 O -0.1473(4) -0.1599(6) 1.4797(3) 0.0314(17) Uani 1 1 d U . .
C55 C -0.1637(7) -0.0782(8) 1.4558(4) 0.027(2) Uani 1 1 d U . .
C56 C -0.0977(6) 0.0093(8) 1.4667(4) 0.024(2) Uani 1 1 d U . .
C57 C -0.0217(6) 0.0114(8) 1.5008(4) 0.030(2) Uani 1 1 d U . .
H57A H -0.0018 -0.0473 1.5200 0.036 Uiso 1 1 calc R . .
C58 C 0.0244(6) 0.1000(9) 1.5062(4) 0.036(3) Uani 1 1 d U . .
H58A H 0.0771 0.1024 1.5298 0.043 Uiso 1 1 calc R . .
C59 C -0.0026(6) 0.1857(8) 1.4789(4) 0.029(2) Uani 1 1 d U . .
H59A H 0.0309 0.2466 1.4828 0.035 Uiso 1 1 calc R . .
N8 N -0.1264(5) 0.0926(7) 1.4398(3) 0.0232(17) Uani 1 1 d U . .
C60 C -0.0820(6) 0.1802(7) 1.4447(4) 0.021(2) Uani 1 1 d U . .
O6 O -0.0903(4) 0.3494(5) 1.4130(2) 0.0312(16) Uani 1 1 d U . .
C61 C -0.1251(7) 0.2632(8) 1.4129(4) 0.032(2) Uani 1 1 d U . .
N9 N -0.2019(5) 0.2335(6) 1.3859(3) 0.0247(18) Uani 1 1 d U . .
C62 C -0.2503(6) 0.3140(7) 1.3547(4) 0.029(2) Uani 1 1 d U . .
H62A H -0.2257 0.3797 1.3697 0.034 Uiso 1 1 calc R . .
C63 C -0.3468(6) 0.3188(7) 1.3571(4) 0.033(3) Uani 1 1 d U . .
H63A H -0.3553 0.3230 1.3926 0.049 Uiso 1 1 calc R . .
H63B H -0.3755 0.2574 1.3416 0.049 Uiso 1 1 calc R . .
H63C H -0.3722 0.3791 1.3388 0.049 Uiso 1 1 calc R . .
C64 C -0.2308(6) 0.3134(7) 1.3002(4) 0.023(2) Uani 1 1 d U . .
C65 C -0.2824(7) 0.2592(8) 1.2613(4) 0.031(2) Uani 1 1 d U . .
H65A H -0.3290 0.2182 1.2688 0.037 Uiso 1 1 calc R . .
C66 C -0.2661(8) 0.2648(8) 1.2121(4) 0.044(3) Uani 1 1 d U . .
H66A H -0.3041 0.2318 1.1856 0.053 Uiso 1 1 calc R . .
C67 C -0.1943(7) 0.3186(8) 1.2012(4) 0.045(3) Uani 1 1 d U . .
H67A H -0.1818 0.3212 1.1676 0.054 Uiso 1 1 calc R . .
C68 C -0.1417(7) 0.3679(7) 1.2400(5) 0.038(3) Uani 1 1 d U . .
H68A H -0.0931 0.4059 1.2329 0.045 Uiso 1 1 calc R . .
C69 C -0.1583(7) 0.3631(8) 1.2884(4) 0.034(3) Uani 1 1 d U . .
H69A H -0.1190 0.3948 1.3148 0.041 Uiso 1 1 calc R . .
C75 C -0.0556(16) -0.0304(18) 1.3481(11) 0.031(3) Uani 0.60 1 d PU A 1
C70 C 0.0262(14) -0.0212(16) 1.3767(9) 0.032(4) Uani 0.60 1 d PU A 1
H70A H 0.0531 0.0439 1.3804 0.039 Uiso 0.60 1 calc PR A 1
C71 C 0.0703(14) -0.1051(17) 1.4003(9) 0.045(4) Uani 0.60 1 d PU A 1
H71A H 0.1256 -0.0953 1.4208 0.054 Uiso 0.60 1 calc PR A 1
C72 C 0.0362(14) -0.2004(16) 1.3948(8) 0.047(4) Uani 0.60 1 d PU A 1
H72A H 0.0661 -0.2567 1.4120 0.056 Uiso 0.60 1 calc PR A 1
C73 C -0.0450(13) -0.2138(16) 1.3629(8) 0.048(4) Uani 0.60 1 d PU A 1
H73A H -0.0688 -0.2802 1.3569 0.058 Uiso 0.60 1 calc PR A 1
C74 C -0.0899(13) -0.1298(17) 1.3402(9) 0.046(5) Uani 0.60 1 d PU A 1
H74A H -0.1445 -0.1394 1.3190 0.055 Uiso 0.60 1 calc PR A 1
C76 C -0.1057(13) 0.0645(17) 1.3258(9) 0.032(3) Uani 0.60 1 d PRU A 1
H76A H -0.0815 0.1248 1.3463 0.039 Uiso 0.60 1 calc PR A 1
C77 C -0.091(3) 0.079(5) 1.2759(14) 0.043(9) Uani 0.60 1 d PU A 1
H77A H -0.1311 0.1305 1.2591 0.065 Uiso 0.60 1 calc PR A 1
H77B H -0.0994 0.0148 1.2572 0.065 Uiso 0.60 1 calc PR A 1
H77C H -0.0305 0.1027 1.2765 0.065 Uiso 0.60 1 calc PR A 1
C75A C -0.0490(18) -0.0228(19) 1.3523(14) 0.031(3) Uani 0.40 1 d PGU A 2
C74A C -0.0767(14) -0.123(2) 1.3559(11) 0.032(8) Uiso 0.40 1 d PGU A 2
H74B H -0.1334 -0.1425 1.3400 0.038 Uiso 0.40 1 calc PR A 2
C73A C -0.0215(15) -0.1942(15) 1.3828(9) 0.033(7) Uiso 0.40 1 d PGU A 2
H73B H -0.0404 -0.2626 1.3853 0.040 Uiso 0.40 1 calc PR A 2
C72A C 0.0615(13) -0.1655(15) 1.4062(9) 0.038(6) Uiso 0.40 1 d PGU A 2
H72B H 0.0992 -0.2143 1.4246 0.046 Uiso 0.40 1 calc PR A 2
C71A C 0.0892(13) -0.0654(17) 1.4025(10) 0.039(6) Uiso 0.40 1 d PGU A 2
H71B H 0.1459 -0.0458 1.4184 0.047 Uiso 0.40 1 calc PR A 2
C70A C 0.0339(19) 0.0059(14) 1.3756(13) 0.039(6) Uiso 0.40 1 d PGU A 2
H70B H 0.0529 0.0743 1.3731 0.046 Uiso 0.40 1 calc PR A 2
C76A C -0.108(3) 0.056(3) 1.3230(17) 0.032(3) Uani 0.40 1 d PU A 2
H76B H -0.0866 0.1200 1.3416 0.039 Uiso 0.40 1 calc PR A 2
C77A C -0.086(5) 0.083(7) 1.2643(19) 0.035(10) Uani 0.40 1 d PU A 2
H77D H -0.1193 0.1440 1.2512 0.053 Uiso 0.40 1 calc PR A 2
H77E H -0.1039 0.0254 1.2418 0.053 Uiso 0.40 1 calc PR A 2
H77F H -0.0239 0.0959 1.2661 0.053 Uiso 0.40 1 calc PR A 2
N10 N -0.1976(5) 0.0517(6) 1.3328(3) 0.0260(17) Uani 1 1 d U . .
O7 O -0.2566(4) -0.0172(6) 1.2528(3) 0.0352(17) Uani 1 1 d U A .
C78 C -0.2608(7) 0.0211(8) 1.2962(4) 0.030(2) Uani 1 1 d U A .
C79 C -0.3495(6) 0.0349(7) 1.3110(4) 0.024(2) Uani 1 1 d U . .
C80 C -0.4291(6) 0.0079(8) 1.2829(4) 0.032(2) Uani 1 1 d U A .
H80A H -0.4326 -0.0162 1.2491 0.038 Uiso 1 1 calc R . .
C81 C -0.5029(6) 0.0168(8) 1.3048(4) 0.033(2) Uani 1 1 d U . .
H81A H -0.5581 -0.0022 1.2864 0.039 Uiso 1 1 calc R A .
C82 C -0.4965(6) 0.0537(7) 1.3542(4) 0.0232(14) Uani 1 1 d U A .
H82A H -0.5471 0.0587 1.3697 0.028 Uiso 1 1 calc R . .
N11 N -0.3450(5) 0.0708(6) 1.3570(3) 0.0232(14) Uani 1 1 d U A .
C83 C -0.4161(6) 0.0831(7) 1.3805(4) 0.024(2) Uani 1 1 d U . .
O8 O -0.4539(4) 0.1320(5) 1.4594(3) 0.0349(18) Uani 1 1 d U . .
C84 C -0.3941(6) 0.1205(7) 1.4341(4) 0.025(2) Uani 1 1 d U A .
N12 N -0.3088(5) 0.1356(6) 1.4470(3) 0.0228(17) Uani 1 1 d U . .
C85 C -0.2753(7) 0.1748(8) 1.4987(4) 0.030(2) Uani 1 1 d U A .
H85A H -0.2111 0.1837 1.4999 0.036 Uiso 1 1 calc R . .
C86 C -0.2850(7) 0.0971(8) 1.5396(4) 0.040(3) Uani 1 1 d U . .
H86A H -0.2579 0.0326 1.5320 0.060 Uiso 1 1 calc R A .
H86B H -0.3470 0.0859 1.5407 0.060 Uiso 1 1 calc R . .
H86C H -0.2562 0.1226 1.5726 0.060 Uiso 1 1 calc R . .
C87 C -0.3107(6) 0.2818(8) 1.5077(4) 0.031(2) Uani 1 1 d U . .
C88 C -0.2669(6) 0.3638(8) 1.4952(4) 0.030(2) Uani 1 1 d U A .
H88A H -0.2181 0.3546 1.4785 0.036 Uiso 1 1 calc R . .
C89 C -0.2922(8) 0.4626(8) 1.5066(4) 0.039(3) Uani 1 1 d U . .
H89A H -0.2605 0.5197 1.4974 0.047 Uiso 1 1 calc R A .
C90 C -0.3629(7) 0.4773(8) 1.5310(4) 0.039(3) Uani 1 1 d U A .
H90A H -0.3808 0.5441 1.5384 0.047 Uiso 1 1 calc R . .
C91 C -0.4072(7) 0.3927(9) 1.5446(4) 0.043(3) Uani 1 1 d U . .
H91A H -0.4555 0.4009 1.5619 0.051 Uiso 1 1 calc R A .
C92 C -0.3808(7) 0.2966(8) 1.5329(4) 0.033(3) Uani 1 1 d U A .
H92A H -0.4115 0.2390 1.5424 0.039 Uiso 1 1 calc R . .
O9 O -0.1292(4) 0.1192(6) 1.6713(3) 0.051(2) Uani 1 1 d U . .
C93 C -0.1243(9) 0.1955(11) 1.7093(5) 0.072(3) Uani 1 1 d U . .
H93A H -0.0667 0.2295 1.7137 0.086 Uiso 1 1 calc R . .
H93B H -0.1322 0.1647 1.7420 0.086 Uiso 1 1 calc R . .
C94 C -0.1959(8) 0.2718(10) 1.6923(5) 0.060(3) Uani 1 1 d U . .
H94A H -0.1922 0.3293 1.7166 0.072 Uiso 1 1 calc R . .
H94B H -0.1904 0.2992 1.6585 0.072 Uiso 1 1 calc R . .
O10 O -0.2777(5) 0.2193(6) 1.6904(3) 0.0460(19) Uani 1 1 d U . .
C95 C -0.3478(8) 0.2895(9) 1.6778(5) 0.054(3) Uani 1 1 d U . .
H95A H -0.3473 0.3178 1.6435 0.065 Uiso 1 1 calc R . .
H95B H -0.3415 0.3465 1.7023 0.065 Uiso 1 1 calc R . .
C96 C -0.4322(8) 0.2339(9) 1.6792(5) 0.059(3) Uani 1 1 d U . .
H96A H -0.4323 0.2039 1.7132 0.070 Uiso 1 1 calc R . .
H96B H -0.4820 0.2815 1.6717 0.070 Uiso 1 1 calc R . .
O11 O -0.4389(5) 0.1553(6) 1.6416(3) 0.0410(18) Uani 1 1 d U . .
C97 C -0.5190(7) 0.1028(9) 1.6377(5) 0.049(3) Uani 1 1 d U . .
H97A H -0.5682 0.1508 1.6290 0.059 Uiso 1 1 calc R . .
H97B H -0.5241 0.0694 1.6703 0.059 Uiso 1 1 calc R . .
C98 C -0.5201(7) 0.0238(9) 1.5964(4) 0.043(3) Uani 1 1 d U . .
H98A H -0.5785 -0.0082 1.5889 0.051 Uiso 1 1 calc R . .
H98B H -0.5077 0.0568 1.5650 0.051 Uiso 1 1 calc R . .
O12 O -0.4564(5) -0.0514(5) 1.6125(3) 0.0388(17) Uani 1 1 d U . .
C99 C -0.4570(7) -0.1276(9) 1.5749(4) 0.050(3) Uani 1 1 d U . .
H99A H -0.4491 -0.0960 1.5423 0.060 Uiso 1 1 calc R . .
H99B H -0.5135 -0.1640 1.5698 0.060 Uiso 1 1 calc R . .
C100 C -0.3844(8) -0.2010(9) 1.5917(5) 0.055(3) Uani 1 1 d U . .
H10A H -0.3894 -0.2276 1.6258 0.065 Uiso 1 1 calc R . .
H10B H -0.3883 -0.2592 1.5679 0.065 Uiso 1 1 calc R . .
O13 O -0.3032(5) -0.1509(6) 1.5933(3) 0.0467(19) Uani 1 1 d U . .
C101 C -0.2324(8) -0.2175(10) 1.6052(5) 0.065(3) Uani 1 1 d U . .
H10C H -0.2390 -0.2757 1.5813 0.078 Uiso 1 1 calc R . .
H10D H -0.2305 -0.2444 1.6399 0.078 Uiso 1 1 calc R . .
C102 C -0.1494(8) -0.1609(11) 1.6016(5) 0.059(3) Uani 1 1 d U . .
H10E H -0.0993 -0.2084 1.6070 0.071 Uiso 1 1 calc R . .
H10F H -0.1528 -0.1300 1.5675 0.071 Uiso 1 1 calc R . .
O14 O -0.1383(5) -0.0837(6) 1.6393(3) 0.0492(19) Uani 1 1 d U . .
C103 C -0.0645(8) -0.0201(10) 1.6371(5) 0.060(3) Uani 1 1 d U . .
H10G H -0.0722 0.0176 1.6046 0.072 Uiso 1 1 calc R . .
H10H H -0.0111 -0.0621 1.6395 0.072 Uiso 1 1 calc R . .
C104 C -0.0567(8) 0.0521(10) 1.6799(5) 0.064(3) Uani 1 1 d U . .
H10I H -0.0561 0.0146 1.7121 0.077 Uiso 1 1 calc R . .
H10J H -0.0017 0.0912 1.6823 0.077 Uiso 1 1 calc R . .
O15 O -0.1359(5) -0.2499(6) 1.1673(3) 0.0491(19) Uani 1 1 d U B .
C105 C -0.1490(9) -0.3390(10) 1.1948(5) 0.065(3) Uani 1 1 d U . .
H10K H -0.1451 -0.3223 1.2312 0.078 Uiso 1 1 calc R B .
H10L H -0.1031 -0.3897 1.1913 0.078 Uiso 1 1 calc R . .
C106 C -0.2340(9) -0.3813(10) 1.1757(5) 0.072(3) Uani 1 1 d U B .
H10M H -0.2385 -0.3959 1.1390 0.087 Uiso 1 1 calc R . .
H10N H -0.2421 -0.4461 1.1934 0.087 Uiso 1 1 calc R . .
O16 O -0.2998(6) -0.3107(7) 1.1837(3) 0.058(2) Uani 1 1 d DU B .
C107 C -0.3749(13) -0.3718(16) 1.1766(9) 0.054(4) Uani 0.634(9) 1 d PU B 1
H10O H -0.3745 -0.4219 1.2043 0.065 Uiso 0.634(9) 1 calc PR B 1
H10P H -0.3827 -0.4078 1.1436 0.065 Uiso 0.634(9) 1 calc PR B 1
C108 C -0.4425(16) -0.2908(17) 1.1778(9) 0.058(4) Uani 0.634(9) 1 d PU B 1
H10Q H -0.5011 -0.3224 1.1736 0.069 Uiso 0.634(9) 1 calc PR B 1
H10R H -0.4321 -0.2557 1.2110 0.069 Uiso 0.634(9) 1 calc PR B 1
O17 O -0.4391(8) -0.2200(11) 1.1389(5) 0.052(3) Uani 0.634(9) 1 d PU B 1
C109 C -0.5112(13) -0.1557(17) 1.1312(8) 0.052(4) Uani 0.634(9) 1 d PDU B 1
H10S H -0.5146 -0.1155 1.1622 0.062 Uiso 0.634(9) 1 calc PR B 1
H10T H -0.5655 -0.1958 1.1226 0.062 Uiso 0.634(9) 1 calc PR B 1
C110 C -0.4996(13) -0.0859(18) 1.0879(8) 0.050(4) Uani 0.634(9) 1 d PDU B 1
H11B H -0.4931 -0.1269 1.0576 0.060 Uiso 0.634(9) 1 calc PR B 1
H11C H -0.5516 -0.0419 1.0792 0.060 Uiso 0.634(9) 1 calc PR B 1
O18 O -0.4245(10) -0.0246(11) 1.1021(5) 0.047(3) Uani 0.634(9) 1 d PU B 1
C111 C -0.4064(13) 0.0432(16) 1.0622(7) 0.048(4) Uani 0.634(9) 1 d PU B 1
H11D H -0.4574 0.0875 1.0510 0.058 Uiso 0.634(9) 1 calc PR B 1
H11E H -0.3946 0.0029 1.0327 0.058 Uiso 0.634(9) 1 calc PR B 1
C112 C -0.3307(15) 0.105(2) 1.0817(10) 0.054(5) Uani 0.634(9) 1 d PU B 1
H11F H -0.3221 0.1573 1.0561 0.065 Uiso 0.634(9) 1 calc PR B 1
H11G H -0.3413 0.1413 1.1126 0.065 Uiso 0.634(9) 1 calc PR B 1
O19 O -0.2571(9) 0.0475(10) 1.0928(5) 0.051(3) Uani 0.634(9) 1 d PU B 1
C113 C -0.1786(14) 0.0997(18) 1.1075(9) 0.054(3) Uani 0.634(9) 1 d PU B 1
H11H H -0.1802 0.1330 1.1406 0.064 Uiso 0.634(9) 1 calc PR B 1
H11I H -0.1738 0.1541 1.0824 0.064 Uiso 0.634(9) 1 calc PR B 1
C114 C -0.0945(8) 0.0300(9) 1.1124(4) 0.052(3) Uani 0.634(9) 1 d PU B 1
H11J H -0.0896 -0.0007 1.0792 0.062 Uiso 0.634(9) 1 calc PR B 1
H11K H -0.0416 0.0712 1.1238 0.062 Uiso 0.634(9) 1 calc PR B 1
C07A C -0.3999(13) -0.315(3) 1.1698(18) 0.063(7) Uiso 0.366(9) 1 d PDU B 2
H07A H -0.4137 -0.3251 1.1327 0.075 Uiso 0.366(9) 1 calc PR B 2
H07B H -0.4195 -0.3767 1.1858 0.075 Uiso 0.366(9) 1 calc PR B 2
C08A C -0.455(2) -0.230(3) 1.1824(14) 0.052(6) Uiso 0.366(9) 1 d PU B 2
H08A H -0.5167 -0.2491 1.1714 0.063 Uiso 0.366(9) 1 calc PR B 2
H08B H -0.4461 -0.2226 1.2197 0.063 Uiso 0.366(9) 1 calc PR B 2
O17A O -0.4422(12) -0.1293(14) 1.1611(7) 0.041(5) Uiso 0.366(9) 1 d PU B 2
C09A C -0.494(2) -0.114(3) 1.1111(15) 0.043(6) Uiso 0.366(9) 1 d PU B 2
H09A H -0.5567 -0.1196 1.1128 0.051 Uiso 0.366(9) 1 calc PR B 2
H09B H -0.4786 -0.1665 1.0871 0.051 Uiso 0.366(9) 1 calc PR B 2
C10A C -0.471(2) -0.010(3) 1.0946(15) 0.044(6) Uiso 0.366(9) 1 d PU B 2
H10U H -0.5080 0.0061 1.0616 0.053 Uiso 0.366(9) 1 calc PR B 2
H10V H -0.4855 0.0407 1.1197 0.053 Uiso 0.366(9) 1 calc PR B 2
O18A O -0.3815(14) 0.0005(16) 1.0897(9) 0.035(5) Uiso 0.366(9) 1 d PU B 2
C11A C -0.362(2) 0.100(4) 1.0716(17) 0.043(6) Uiso 0.366(9) 1 d PU B 2
H11L H -0.3814 0.1534 1.0935 0.052 Uiso 0.366(9) 1 calc PR B 2
H11M H -0.3932 0.1101 1.0366 0.052 Uiso 0.366(9) 1 calc PR B 2
C12A C -0.262(2) 0.106(3) 1.0729(11) 0.039(5) Uiso 0.366(9) 1 d PU B 2
H12B H -0.2429 0.0484 1.0539 0.047 Uiso 0.366(9) 1 calc PR B 2
H12C H -0.2480 0.1703 1.0564 0.047 Uiso 0.366(9) 1 calc PR B 2
O19A O -0.2186(13) 0.1040(17) 1.1241(8) 0.037(5) Uiso 0.366(9) 1 d PU B 2
C13A C -0.126(2) 0.116(2) 1.1274(12) 0.038(6) Uiso 0.366(9) 1 d PU B 2
H13B H -0.1135 0.1729 1.1055 0.046 Uiso 0.366(9) 1 calc PR B 2
H13C H -0.0997 0.1312 1.1627 0.046 Uiso 0.366(9) 1 calc PR B 2
C14A C -0.0945(8) 0.0300(9) 1.1124(4) 0.052(3) Uani 0.366(9) 1 d PU B 2
H14A H -0.0324 0.0394 1.1093 0.062 Uiso 0.366(9) 1 calc PR B 2
H14B H -0.1267 0.0103 1.0788 0.062 Uiso 0.366(9) 1 calc PR B 2
O20 O -0.1027(5) -0.0473(6) 1.1482(3) 0.0443(18) Uani 1 1 d U B .
C115 C -0.0399(7) -0.1246(9) 1.1474(4) 0.048(3) Uani 1 1 d U . .
H11N H 0.0194 -0.0953 1.1561 0.057 Uiso 1 1 calc R B .
H11O H -0.0456 -0.1541 1.1129 0.057 Uiso 1 1 calc R . .
C116 C -0.0523(7) -0.2050(9) 1.1841(4) 0.054(3) Uani 1 1 d U B .
H11P H -0.0059 -0.2571 1.1856 0.064 Uiso 1 1 calc R . .
H11Q H -0.0501 -0.1754 1.2184 0.064 Uiso 1 1 calc R . .
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
N2 Fe1 N5 178.4(4) . . ?
N2 Fe1 N3 81.2(4) . . ?
N5 Fe1 N3 97.4(4) . . ?
N2 Fe1 N1 80.7(4) . . ?
N5 Fe1 N1 100.7(3) . . ?
N3 Fe1 N1 161.9(3) . . ?
N2 Fe1 N6 98.4(3) . . ?
N5 Fe1 N6 80.8(3) . . ?
N3 Fe1 N6 88.5(4) . . ?
N1 Fe1 N6 95.0(3) . . ?
N2 Fe1 N4 100.6(3) . . ?
N5 Fe1 N4 80.1(3) . . ?
N3 Fe1 N4 91.2(4) . . ?
N1 Fe1 N4 91.2(3) . . ?
N6 Fe1 N4 160.7(3) . . ?
O7 K1 O17A 90.4(4) . . ?
O7 K1 O19 108.8(3) . . ?
O17A K1 O19 104.7(5) . . ?
O7 K1 O18A 113.1(5) . . ?
O17A K1 O18A 62.3(6) . . ?
O19 K1 O18A 42.9(5) . . ?
O7 K1 O20 95.4(2) . . ?
O17A K1 O20 167.6(4) . . ?
O19 K1 O20 63.0(3) . . ?
O18A K1 O20 105.3(5) . . ?
O7 K1 O15 108.5(2) . . ?
O17A K1 O15 128.9(4) . . ?
O19 K1 O15 112.4(3) . . ?
O18A K1 O15 137.0(5) . . ?
O20 K1 O15 59.2(2) . . ?
O7 K1 O16 103.2(3) . . ?
O17A K1 O16 71.3(4) . . ?
O19 K1 O16 147.8(3) . . ?
O18A K1 O16 119.7(5) . . ?
O20 K1 O16 117.7(3) . . ?
O15 K1 O16 58.5(2) . . ?
O7 K1 O18 107.7(3) . . ?
O17A K1 O18 45.0(5) . . ?
O19 K1 O18 59.9(4) . . ?
O18A K1 O18 17.3(4) . . ?
O20 K1 O18 122.6(4) . . ?
O15 K1 O18 143.3(3) . . ?
O16 K1 O18 107.2(4) . . ?
O7 K1 O17 110.5(3) . . ?
O17A K1 O17 26.0(5) . . ?
O19 K1 O17 111.4(4) . . ?
O18A K1 O17 70.4(5) . . ?
O20 K1 O17 153.5(3) . . ?
O15 K1 O17 105.2(3) . . ?
O16 K1 O17 52.0(3) . . ?
O18 K1 O17 55.6(4) . . ?
O7 K1 O19A 87.4(4) . . ?
O17A K1 O19A 114.8(6) . . ?
O19 K1 O19A 23.2(4) . . ?
O18A K1 O19A 59.3(6) . . ?
O20 K1 O19A 54.7(4) . . ?
O15 K1 O19A 113.1(4) . . ?
O16 K1 O19A 167.9(5) . . ?
O18 K1 O19A 74.2(5) . . ?
O17 K1 O19A 129.6(5) . . ?
O7 K1 C08A 90.9(6) . . ?
O17A K1 C08A 23.7(7) . . ?
O19 K1 C08A 126.6(7) . . ?
O18A K1 C08A 83.8(8) . . ?
O20 K1 C08A 165.8(6) . . ?
O15 K1 C08A 106.7(6) . . ?
O16 K1 C08A 48.3(6) . . ?
O18 K1 C08A 66.9(7) . . ?
O17 K1 C08A 20.7(6) . . ?
O19A K1 C08A 138.5(7) . . ?
O7 K1 C113 95.5(4) . . ?
O17A K1 C113 124.3(5) . . ?
O19 K1 C113 22.7(4) . . ?
O18A K1 C113 64.6(6) . . ?
O20 K1 C113 44.2(4) . . ?
O15 K1 C113 101.2(4) . . ?
O16 K1 C113 155.7(4) . . ?
O18 K1 C113 81.0(5) . . ?
O17 K1 C113 134.1(5) . . ?
O19A K1 C113 12.7(5) . . ?
C08A K1 C113 147.7(7) . . ?
N11 Fe2 N8 173.6(4) . . ?
N11 Fe2 N10 81.0(3) . . ?
N8 Fe2 N10 99.3(3) . . ?
N11 Fe2 N12 82.0(3) . . ?
N8 Fe2 N12 98.2(3) . . ?
N10 Fe2 N12 162.1(3) . . ?
N11 Fe2 N7 92.5(4) . . ?
N8 Fe2 N7 81.2(4) . . ?
N10 Fe2 N7 94.1(3) . . ?
N12 Fe2 N7 92.3(3) . . ?
N11 Fe2 N9 106.0(3) . . ?
N8 Fe2 N9 80.4(4) . . ?
N10 Fe2 N9 88.9(4) . . ?
N12 Fe2 N9 90.2(3) . . ?
N7 Fe2 N9 161.6(3) . . ?
O4 K2 O13 107.1(3) . . ?
O4 K2 O10 93.9(3) . . ?
O13 K2 O10 158.9(3) . . ?
O4 K2 O12 102.9(2) . . ?
O13 K2 O12 60.7(2) . . ?
O10 K2 O12 116.5(2) . . ?
O4 K2 O9 97.6(2) . . ?
O13 K2 O9 115.0(2) . . ?
O10 K2 O9 59.2(2) . . ?
O12 K2 O9 159.4(2) . . ?
O4 K2 O14 94.0(2) . . ?
O13 K2 O14 59.8(2) . . ?
O10 K2 O14 118.6(3) . . ?
O12 K2 O14 120.6(2) . . ?
O9 K2 O14 59.4(2) . . ?
O4 K2 O11 108.1(2) . . ?
O13 K2 O11 114.7(2) . . ?
O10 K2 O11 57.7(2) . . ?
O12 K2 O11 58.9(2) . . ?
O9 K2 O11 112.5(2) . . ?
O14 K2 O11 157.7(2) . . ?
C6 C1 C2 121.0(10) . . ?
C6 C1 H1A 119.5 . . ?
C2 C1 H1A 119.5 . . ?
C3 C2 C1 117.8(11) . . ?
C3 C2 H2A 121.1 . . ?
C1 C2 H2A 121.1 . . ?
C4 C3 C2 121.8(11) . . ?
C4 C3 H3A 119.1 . . ?
C2 C3 H3A 119.1 . . ?
C3 C4 C5 120.1(11) . . ?
C3 C4 H4A 119.9 . . ?
C5 C4 H4A 119.9 . . ?
C4 C5 C6 119.4(11) . . ?
C4 C5 H5A 120.3 . . ?
C6 C5 H5A 120.3 . . ?
C1 C6 C5 119.8(10) . . ?
C1 C6 C7 120.7(10) . . ?
C5 C6 C7 119.5(10) . . ?
N1 C7 C8 113.9(8) . . ?
N1 C7 C6 111.6(8) . . ?
C8 C7 C6 112.7(8) . . ?
N1 C7 H7A 106.0 . . ?
C8 C7 H7A 106.0 . . ?
C6 C7 H7A 106.0 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C9 N1 C7 112.7(8) . . ?
C9 N1 Fe1 113.2(7) . . ?
C7 N1 Fe1 134.2(6) . . ?
O1 C9 N1 125.2(9) . . ?
O1 C9 C10 121.7(9) . . ?
N1 C9 C10 112.9(9) . . ?
N2 C10 C11 120.0(10) . . ?
N2 C10 C9 113.7(9) . . ?
C11 C10 C9 126.2(10) . . ?
C12 C11 C10 119.2(10) . . ?
C12 C11 H11A 120.4 . . ?
C10 C11 H11A 120.4 . . ?
C11 C12 C13 120.0(10) . . ?
C11 C12 H12A 120.0 . . ?
C13 C12 H12A 120.0 . . ?
C14 C13 C12 118.6(10) . . ?
C14 C13 H13A 120.7 . . ?
C12 C13 H13A 120.7 . . ?
C10 N2 C14 121.9(9) . . ?
C10 N2 Fe1 119.4(7) . . ?
C14 N2 Fe1 118.4(7) . . ?
N2 C14 C13 120.2(10) . . ?
N2 C14 C15 112.2(9) . . ?
C13 C14 C15 127.5(10) . . ?
O2 C15 N3 128.4(10) . . ?
O2 C15 C14 119.4(9) . . ?
N3 C15 C14 112.2(9) . . ?
C15 N3 C16 121.6(9) . . ?
C15 N3 Fe1 115.1(7) . . ?
C16 N3 Fe1 122.9(6) . . ?
N3 C16 C18 116.5(9) . . ?
N3 C16 C17 112.3(9) . . ?
C18 C16 C17 111.2(9) . . ?
N3 C16 H16A 105.2 . . ?
C18 C16 H16A 105.2 . . ?
C17 C16 H16A 105.2 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 117.2(11) . . ?
C19 C18 C16 117.8(11) . . ?
C23 C18 C16 124.9(10) . . ?
C18 C19 C20 120.9(13) . . ?
C18 C19 H19A 119.6 . . ?
C20 C19 H19A 119.6 . . ?
C19 C20 C21 122.1(12) . . ?
C19 C20 H20A 118.9 . . ?
C21 C20 H20A 118.9 . . ?
C22 C21 C20 117.3(12) . . ?
C22 C21 H21A 121.4 . . ?
C20 C21 H21A 121.4 . . ?
C21 C22 C23 122.1(12) . . ?
C21 C22 H22A 119.0 . . ?
C23 C22 H22A 119.0 . . ?
C22 C23 C18 120.3(11) . . ?
C22 C23 H23A 119.8 . . ?
C18 C23 H23A 119.8 . . ?
C25 C24 C29 123.8(11) . . ?
C25 C24 H24A 118.1 . . ?
C29 C24 H24A 118.1 . . ?
C24 C25 C26 118.7(12) . . ?
C24 C25 H25A 120.6 . . ?
C26 C25 H25A 120.6 . . ?
C27 C26 C25 119.2(11) . . ?
C27 C26 H26A 120.4 . . ?
C25 C26 H26A 120.4 . . ?
C26 C27 C28 121.0(12) . . ?
C26 C27 H27A 119.5 . . ?
C28 C27 H27A 119.5 . . ?
C27 C28 C29 121.6(11) . . ?
C27 C28 H28A 119.2 . . ?
C29 C28 H28A 119.2 . . ?
C28 C29 C24 115.5(11) . . ?
C28 C29 C30 121.3(11) . . ?
C24 C29 C30 122.9(11) . . ?
C29 C30 C31 112.5(9) . . ?
C29 C30 N4 113.1(9) . . ?
C31 C30 N4 114.8(9) . . ?
C29 C30 H30A 105.1 . . ?
C31 C30 H30A 105.1 . . ?
N4 C30 H30A 105.1 . . ?
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 . . ?
C32 N4 C30 111.0(9) . . ?
C32 N4 Fe1 113.6(7) . . ?
C30 N4 Fe1 135.2(6) . . ?
O3 C32 N4 127.2(10) . . ?
O3 C32 C33 120.6(9) . . ?
N4 C32 C33 112.2(9) . . ?
N5 C33 C34 120.9(10) . . ?
N5 C33 C32 113.9(9) . . ?
C34 C33 C32 125.1(10) . . ?
C33 C34 C35 119.0(10) . . ?
C33 C34 H34A 120.5 . . ?
C35 C34 H34A 120.5 . . ?
C34 C35 C36 120.8(10) . . ?
C34 C35 H35A 119.6 . . ?
C36 C35 H35A 119.6 . . ?
C37 C36 C35 115.7(11) . . ?
C37 C36 H36A 122.2 . . ?
C35 C36 H36A 122.2 . . ?
C33 N5 C37 120.2(8) . . ?
C33 N5 Fe1 120.0(7) . . ?
C37 N5 Fe1 119.7(7) . . ?
N5 C37 C36 123.4(10) . . ?
N5 C37 C38 113.2(8) . . ?
C36 C37 C38 123.4(10) . . ?
C38 O4 K2 173.3(7) . . ?
O4 C38 N6 130.4(10) . . ?
O4 C38 C37 119.0(9) . . ?
N6 C38 C37 110.4(9) . . ?
C38 N6 C39 111.6(9) . . ?
C38 N6 Fe1 115.8(7) . . ?
C39 N6 Fe1 132.4(7) . . ?
N6 C39 C41 114.5(9) . . ?
N6 C39 C40 110.6(9) . . ?
C41 C39 C40 117.2(9) . . ?
N6 C39 H39A 104.3 . . ?
C41 C39 H39A 104.3 . . ?
C40 C39 H39A 104.3 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C46 117.3(10) . . ?
C42 C41 C39 121.6(9) . . ?
C46 C41 C39 120.9(10) . . ?
C41 C42 C43 121.4(10) . . ?
C41 C42 H42A 119.3 . . ?
C43 C42 H42A 119.3 . . ?
C44 C43 C42 119.8(10) . . ?
C44 C43 H43A 120.1 . . ?
C42 C43 H43A 120.1 . . ?
C45 C44 C43 119.1(11) . . ?
C45 C44 H44A 120.4 . . ?
C43 C44 H44A 120.4 . . ?
C44 C45 C46 121.6(10) . . ?
C44 C45 H45A 119.2 . . ?
C46 C45 H45A 119.2 . . ?
C45 C46 C41 120.7(10) . . ?
C45 C46 H46A 119.7 . . ?
C41 C46 H46A 119.7 . . ?
C48 C47 C52 120.5(10) . . ?
C48 C47 H47A 119.8 . . ?
C52 C47 H47A 119.8 . . ?
C49 C48 C47 121.2(11) . . ?
C49 C48 H48A 119.4 . . ?
C47 C48 H48A 119.4 . . ?
C48 C49 C50 119.8(11) . . ?
C48 C49 H49A 120.1 . . ?
C50 C49 H49A 120.1 . . ?
C51 C50 C49 119.0(10) . . ?
C51 C50 H50A 120.5 . . ?
C49 C50 H50A 120.5 . . ?
C52 C51 C50 121.3(10) . . ?
C52 C51 H51A 119.4 . . ?
C50 C51 H51A 119.4 . . ?
C51 C52 C47 118.1(10) . . ?
C51 C52 C53 122.0(9) . . ?
C47 C52 C53 119.7(9) . . ?
N7 C53 C52 114.1(8) . . ?
N7 C53 C54 112.1(8) . . ?
C52 C53 C54 114.5(8) . . ?
N7 C53 H53A 105.0 . . ?
C52 C53 H53A 105.0 . . ?
C54 C53 H53A 105.0 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C55 N7 C53 116.6(8) . . ?
C55 N7 Fe2 115.3(7) . . ?
C53 N7 Fe2 127.7(6) . . ?
O5 C55 N7 128.7(10) . . ?
O5 C55 C56 117.9(9) . . ?
N7 C55 C56 113.4(9) . . ?
N8 C56 C57 121.1(10) . . ?
N8 C56 C55 110.6(8) . . ?
C57 C56 C55 128.2(10) . . ?
C58 C57 C56 118.1(10) . . ?
C58 C57 H57A 121.0 . . ?
C56 C57 H57A 121.0 . . ?
C57 C58 C59 122.2(9) . . ?
C57 C58 H58A 118.9 . . ?
C59 C58 H58A 118.9 . . ?
C58 C59 C60 117.6(10) . . ?
C58 C59 H59A 121.2 . . ?
C60 C59 H59A 121.2 . . ?
C60 N8 C56 121.6(8) . . ?
C60 N8 Fe2 118.7(7) . . ?
C56 N8 Fe2 119.5(7) . . ?
N8 C60 C59 119.3(9) . . ?
N8 C60 C61 113.5(9) . . ?
C59 C60 C61 127.1(9) . . ?
O6 C61 N9 127.2(10) . . ?
O6 C61 C60 120.7(9) . . ?
N9 C61 C60 112.1(9) . . ?
C61 N9 C62 115.0(8) . . ?
C61 N9 Fe2 115.2(7) . . ?
C62 N9 Fe2 129.7(6) . . ?
N9 C62 C63 115.1(8) . . ?
N9 C62 C64 111.9(7) . . ?
C63 C62 C64 113.0(8) . . ?
N9 C62 H62A 105.3 . . ?
C63 C62 H62A 105.3 . . ?
C64 C62 H62A 105.3 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C69 C64 C65 117.4(10) . . ?
C69 C64 C62 120.5(9) . . ?
C65 C64 C62 122.0(9) . . ?
C66 C65 C64 120.6(10) . . ?
C66 C65 H65A 119.7 . . ?
C64 C65 H65A 119.7 . . ?
C65 C66 C67 120.3(11) . . ?
C65 C66 H66A 119.9 . . ?
C67 C66 H66A 119.9 . . ?
C68 C67 C66 118.7(11) . . ?
C68 C67 H67A 120.7 . . ?
C66 C67 H67A 120.7 . . ?
C69 C68 C67 121.0(11) . . ?
C69 C68 H68A 119.5 . . ?
C67 C68 H68A 119.5 . . ?
C68 C69 C64 121.7(10) . . ?
C68 C69 H69A 119.2 . . ?
C64 C69 H69A 119.2 . . ?
C70 C75 C74 117.1(18) . . ?
C70 C75 C76 120.6(19) . . ?
C74 C75 C76 122(2) . . ?
C75 C70 C71 121.6(19) . . ?
C75 C70 H70A 119.2 . . ?
C71 C70 H70A 119.2 . . ?
C72 C71 C70 121.6(19) . . ?
C72 C71 H71A 119.2 . . ?
C70 C71 H71A 119.2 . . ?
C71 C72 C73 118.3(19) . . ?
C71 C72 H72A 120.9 . . ?
C73 C72 H72A 120.9 . . ?
C74 C73 C72 120(2) . . ?
C74 C73 H73A 120.0 . . ?
C72 C73 H73A 120.0 . . ?
C73 C74 C75 121(2) . . ?
C73 C74 H74A 119.5 . . ?
C75 C74 H74A 119.4 . . ?
C77 C76 N10 117(3) . . ?
C77 C76 C75 109(3) . . ?
N10 C76 C75 107.3(14) . . ?
C77 C76 H76A 107.8 . . ?
N10 C76 H76A 107.8 . . ?
C75 C76 H76A 107.8 . . ?
C74A C75A C70A 120.0 . . ?
C74A C75A C76A 121(2) . . ?
C70A C75A C76A 119(2) . . ?
C73A C74A C75A 120.0 . . ?
C73A C74A H74B 120.0 . . ?
C75A C74A H74B 120.0 . . ?
C74A C73A C72A 120.0 . . ?
C74A C73A H73B 120.0 . . ?
C72A C73A H73B 120.0 . . ?
C71A C72A C73A 120.0 . . ?
C71A C72A H72B 120.0 . . ?
C73A C72A H72B 120.0 . . ?
C70A C71A C72A 120.0 . . ?
C70A C71A H71B 120.0 . . ?
C72A C71A H71B 120.0 . . ?
C71A C70A C75A 120.0 . . ?
C71A C70A H70B 120.0 . . ?
C75A C70A H70B 120.0 . . ?
N10 C76A C75A 113(3) . . ?
N10 C76A C77A 121(4) . . ?
C75A C76A C77A 115(3) . . ?
N10 C76A H76B 101.0 . . ?
C75A C76A H76B 101.0 . . ?
C77A C76A H76B 101.1 . . ?
C76A C77A H77D 109.4 . . ?
C76A C77A H77E 109.5 . . ?
H77D C77A H77E 109.5 . . ?
C76A C77A H77F 109.5 . . ?
H77D C77A H77F 109.5 . . ?
H77E C77A H77F 109.5 . . ?
C78 N10 C76A 120(2) . . ?
C78 N10 C76 123.7(12) . . ?
C76A N10 C76 5(3) . . ?
C78 N10 Fe2 115.0(7) . . ?
C76A N10 Fe2 125.4(19) . . ?
C76 N10 Fe2 121.1(11) . . ?
C78 O7 K1 172.6(7) . . ?
O7 C78 N10 130.3(10) . . ?
O7 C78 C79 118.0(9) . . ?
N10 C78 C79 111.7(9) . . ?
N11 C79 C80 120.6(9) . . ?
N11 C79 C78 112.2(9) . . ?
C80 C79 C78 127.1(10) . . ?
C81 C80 C79 118.8(10) . . ?
C81 C80 H80A 120.6 . . ?
C79 C80 H80A 120.6 . . ?
C80 C81 C82 119.7(9) . . ?
C80 C81 H81A 120.2 . . ?
C82 C81 H81A 120.2 . . ?
C83 C82 C81 119.8(9) . . ?
C83 C82 H82A 120.1 . . ?
C81 C82 H82A 120.1 . . ?
C79 N11 C83 123.4(8) . . ?
C79 N11 Fe2 119.4(7) . . ?
C83 N11 Fe2 116.6(7) . . ?
N11 C83 C82 117.7(9) . . ?
N11 C83 C84 113.6(8) . . ?
C82 C83 C84 128.5(9) . . ?
O8 C84 N12 129.9(10) . . ?
O8 C84 C83 118.9(9) . . ?
N12 C84 C83 111.1(9) . . ?
C84 N12 C85 118.5(8) . . ?
C84 N12 Fe2 115.7(7) . . ?
C85 N12 Fe2 125.4(6) . . ?
N12 C85 C86 112.1(8) . . ?
N12 C85 C87 112.4(8) . . ?
C86 C85 C87 114.7(9) . . ?
N12 C85 H85A 105.6 . . ?
C86 C85 H85A 105.6 . . ?
C87 C85 H85A 105.6 . . ?
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 . . ?
C88 C87 C92 118.6(10) . . ?
C88 C87 C85 118.8(9) . . ?
C92 C87 C85 122.2(10) . . ?
C87 C88 C89 121.0(10) . . ?
C87 C88 H88A 119.5 . . ?
C89 C88 H88A 119.5 . . ?
C90 C89 C88 120.3(11) . . ?
C90 C89 H89A 119.9 . . ?
C88 C89 H89A 119.9 . . ?
C89 C90 C91 118.7(10) . . ?
C89 C90 H90A 120.7 . . ?
C91 C90 H90A 120.7 . . ?
C92 C91 C90 119.7(11) . . ?
C92 C91 H91A 120.2 . . ?
C90 C91 H91A 120.2 . . ?
C91 C92 C87 121.7(11) . . ?
C91 C92 H92A 119.2 . . ?
C87 C92 H92A 119.2 . . ?
C93 O9 C104 111.8(9) . . ?
C93 O9 K2 111.6(7) . . ?
C104 O9 K2 112.9(7) . . ?
O9 C93 C94 107.5(10) . . ?
O9 C93 H93A 110.2 . . ?
C94 C93 H93A 110.2 . . ?
O9 C93 H93B 110.2 . . ?
C94 C93 H93B 110.2 . . ?
H93A C93 H93B 108.5 . . ?
O10 C94 C93 107.3(10) . . ?
O10 C94 H94A 110.3 . . ?
C93 C94 H94A 110.3 . . ?
O10 C94 H94B 110.3 . . ?
C93 C94 H94B 110.3 . . ?
H94A C94 H94B 108.5 . . ?
C95 O10 C94 109.7(9) . . ?
C95 O10 K2 122.1(6) . . ?
C94 O10 K2 119.1(7) . . ?
O10 C95 C96 108.5(10) . . ?
O10 C95 H95A 110.0 . . ?
C96 C95 H95A 110.0 . . ?
O10 C95 H95B 110.0 . . ?
C96 C95 H95B 110.0 . . ?
H95A C95 H95B 108.4 . . ?
O11 C96 C95 107.2(11) . . ?
O11 C96 H96A 110.3 . . ?
C95 C96 H96A 110.3 . . ?
O11 C96 H96B 110.3 . . ?
C95 C96 H96B 110.3 . . ?
H96A C96 H96B 108.5 . . ?
C97 O11 C96 111.5(9) . . ?
C97 O11 K2 111.8(6) . . ?
C96 O11 K2 112.0(6) . . ?
O11 C97 C98 107.1(9) . . ?
O11 C97 H97A 110.3 . . ?
C98 C97 H97A 110.3 . . ?
O11 C97 H97B 110.3 . . ?
C98 C97 H97B 110.3 . . ?
H97A C97 H97B 108.5 . . ?
O12 C98 C97 109.3(9) . . ?
O12 C98 H98A 109.8 . . ?
C97 C98 H98A 109.8 . . ?
O12 C98 H98B 109.8 . . ?
C97 C98 H98B 109.8 . . ?
H98A C98 H98B 108.3 . . ?
C98 O12 C99 110.6(8) . . ?
C98 O12 K2 117.5(6) . . ?
C99 O12 K2 115.7(6) . . ?
O12 C99 C100 108.8(9) . . ?
O12 C99 H99A 109.9 . . ?
C100 C99 H99A 109.9 . . ?
O12 C99 H99B 109.9 . . ?
C100 C99 H99B 109.9 . . ?
H99A C99 H99B 108.3 . . ?
O13 C100 C99 109.6(9) . . ?
O13 C100 H10A 109.8 . . ?
C99 C100 H10A 109.8 . . ?
O13 C100 H10B 109.8 . . ?
C99 C100 H10B 109.8 . . ?
H10A C100 H10B 108.2 . . ?
C101 O13 C100 112.4(9) . . ?
C101 O13 K2 111.9(7) . . ?
C100 O13 K2 110.7(6) . . ?
O13 C101 C102 109.1(10) . . ?
O13 C101 H10C 109.9 . . ?
C102 C101 H10C 109.9 . . ?
O13 C101 H10D 109.9 . . ?
C102 C101 H10D 109.9 . . ?
H10C C101 H10D 108.3 . . ?
O14 C102 C101 108.3(10) . . ?
O14 C102 H10E 110.0 . . ?
C101 C102 H10E 110.0 . . ?
O14 C102 H10F 110.0 . . ?
C101 C102 H10F 110.0 . . ?
H10E C102 H10F 108.4 . . ?
C102 O14 C103 113.3(9) . . ?
C102 O14 K2 116.9(6) . . ?
C103 O14 K2 116.0(7) . . ?
O14 C103 C104 108.1(10) . . ?
O14 C103 H10G 110.1 . . ?
C104 C103 H10G 110.1 . . ?
O14 C103 H10H 110.1 . . ?
C104 C103 H10H 110.1 . . ?
H10G C103 H10H 108.4 . . ?
O9 C104 C103 107.9(10) . . ?
O9 C104 H10I 110.1 . . ?
C103 C104 H10I 110.1 . . ?
O9 C104 H10J 110.1 . . ?
C103 C104 H10J 110.1 . . ?
H10I C104 H10J 108.4 . . ?
C105 O15 C116 112.1(9) . . ?
C105 O15 K1 114.8(7) . . ?
C116 O15 K1 110.5(6) . . ?
O15 C105 C106 109.4(11) . . ?
O15 C105 H10K 109.8 . . ?
C106 C105 H10K 109.8 . . ?
O15 C105 H10L 109.8 . . ?
C106 C105 H10L 109.8 . . ?
H10K C105 H10L 108.2 . . ?
O16 C106 C105 109.5(11) . . ?
O16 C106 H10M 109.8 . . ?
C105 C106 H10M 109.8 . . ?
O16 C106 H10N 109.8 . . ?
C105 C106 H10N 109.8 . . ?
H10M C106 H10N 108.2 . . ?
C107 O16 C106 102.1(12) . . ?
C107 O16 C07A 33.1(16) . . ?
C106 O16 C07A 132(2) . . ?
C107 O16 K1 133.3(11) . . ?
C106 O16 K1 116.9(7) . . ?
C07A O16 K1 100.4(18) . . ?
O16 C107 C108 99.4(16) . . ?
O16 C107 H10O 111.9 . . ?
C108 C107 H10O 111.9 . . ?
O16 C107 H10P 111.9 . . ?
C108 C107 H10P 111.9 . . ?
H10O C107 H10P 109.6 . . ?
O17 C108 C107 110(2) . . ?
O17 C108 H10Q 109.7 . . ?
C107 C108 H10Q 109.7 . . ?
O17 C108 H10R 109.7 . . ?
C107 C108 H10R 109.7 . . ?
H10Q C108 H10R 108.2 . . ?
C109 O17 C108 112.7(17) . . ?
C109 O17 K1 112.0(11) . . ?
C108 O17 K1 108.1(12) . . ?
O17 C109 C110 106.7(17) . . ?
O17 C109 H10S 110.4 . . ?
C110 C109 H10S 110.4 . . ?
O17 C109 H10T 110.4 . . ?
C110 C109 H10T 110.4 . . ?
H10S C109 H10T 108.6 . . ?
O18 C110 C109 109.5(16) . . ?
O18 C110 H11B 109.8 . . ?
C109 C110 H11B 109.8 . . ?
O18 C110 H11C 109.8 . . ?
C109 C110 H11C 109.8 . . ?
H11B C110 H11C 108.2 . . ?
C110 O18 C111 113.6(15) . . ?
C110 O18 K1 122.1(12) . . ?
C111 O18 K1 113.1(13) . . ?
O18 C111 C112 108.8(18) . . ?
O18 C111 H11D 109.9 . . ?
C112 C111 H11D 109.9 . . ?
O18 C111 H11E 109.9 . . ?
C112 C111 H11E 109.9 . . ?
H11D C111 H11E 108.3 . . ?
O19 C112 C111 112(2) . . ?
O19 C112 K1 45.8(11) . . ?
C111 C112 K1 85.0(14) . . ?
O19 C112 H11F 109.3 . . ?
C111 C112 H11F 109.3 . . ?
K1 C112 H11F 155.1 . . ?
O19 C112 H11G 109.3 . . ?
C111 C112 H11G 109.3 . . ?
K1 C112 H11G 85.0 . . ?
H11F C112 H11G 108.0 . . ?
C112 O19 C113 116.8(17) . . ?
C112 O19 K1 113.5(14) . . ?
C113 O19 K1 107.9(12) . . ?
O19 C113 C114 114.3(17) . . ?
O19 C113 K1 49.4(10) . . ?
C114 C113 K1 84.9(10) . . ?
O19 C113 H11H 108.7 . . ?
C114 C113 H11H 108.7 . . ?
K1 C113 H11H 83.0 . . ?
O19 C113 H11I 108.7 . . ?
C114 C113 H11I 108.7 . . ?
K1 C113 H11I 158.1 . . ?
H11H C113 H11I 107.6 . . ?
O20 C114 C113 107.9(12) . . ?
O20 C114 H11J 110.1 . . ?
C113 C114 H11J 110.1 . . ?
O20 C114 H11K 110.1 . . ?
C113 C114 H11K 110.1 . . ?
H11J C114 H11K 108.4 . . ?
C08A C07A O16 121(3) . . ?
C08A C07A K1 77(2) . . ?
O16 C07A K1 53.7(13) . . ?
C08A C07A H07A 107.0 . . ?
O16 C07A H07A 107.0 . . ?
K1 C07A H07A 95.6 . . ?
C08A C07A H07B 107.0 . . ?
O16 C07A H07B 107.0 . . ?
K1 C07A H07B 154.7 . . ?
H07A C07A H07B 106.8 . . ?
O17A C08A C07A 118(3) . . ?
O17A C08A K1 48.3(13) . . ?
C07A C08A K1 78.7(19) . . ?
O17A C08A H08A 107.8 . . ?
C07A C08A H08A 107.8 . . ?
K1 C08A H08A 151.4 . . ?
O17A C08A H08B 107.8 . . ?
C07A C08A H08B 107.8 . . ?
K1 C08A H08B 96.7 . . ?
H08A C08A H08B 107.1 . . ?
C09A O17A C08A 113(3) . . ?
C09A O17A K1 113.8(19) . . ?
C08A O17A K1 108.0(17) . . ?
O17A C09A C10A 106(3) . . ?
O17A C09A H09A 110.6 . . ?
C10A C09A H09A 110.6 . . ?
O17A C09A H09B 110.6 . . ?
C10A C09A H09B 110.6 . . ?
H09A C09A H09B 108.7 . . ?
O18A C10A C09A 113(3) . . ?
O18A C10A H10U 109.1 . . ?
C09A C10A H10U 109.1 . . ?
O18A C10A H10V 109.1 . . ?
C09A C10A H10V 109.0 . . ?
H10U C10A H10V 107.8 . . ?
C10A O18A C11A 112(3) . . ?
C10A O18A K1 114(2) . . ?
C11A O18A K1 123(2) . . ?
O18A C11A C12A 108(3) . . ?
O18A C11A H11L 110.2 . . ?
C12A C11A H11L 110.2 . . ?
O18A C11A H11M 110.2 . . ?
C12A C11A H11M 110.2 . . ?
H11L C11A H11M 108.5 . . ?
O19A C12A C11A 110(3) . . ?
O19A C12A H12B 109.7 . . ?
C11A C12A H12B 109.7 . . ?
O19A C12A H12C 109.7 . . ?
C11A C12A H12C 109.7 . . ?
H12B C12A H12C 108.2 . . ?
C12A O19A C13A 112(2) . . ?
C12A O19A K1 104.1(19) . . ?
C13A O19A K1 112.7(16) . . ?
O19A C13A H13B 110.1 . . ?
O19A C13A H13C 110.1 . . ?
H13B C13A H13C 108.4 . . ?
C115 O20 C114 111.6(9) . . ?
C115 O20 K1 118.7(6) . . ?
C114 O20 K1 118.2(7) . . ?
O20 C115 C116 109.8(9) . . ?
O20 C115 H11N 109.7 . . ?
C116 C115 H11N 109.7 . . ?
O20 C115 H11O 109.7 . . ?
C116 C115 H11O 109.7 . . ?
H11N C115 H11O 108.2 . . ?
O15 C116 C115 107.1(9) . . ?
O15 C116 H11P 110.3 . . ?
C115 C116 H11P 110.3 . . ?
O15 C116 H11Q 110.3 . . ?
C115 C116 H11Q 110.3 . . ?
H11P C116 H11Q 108.5 . . ?
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 N2 1.887(7) . ?
Fe1 N5 1.891(7) . ?
Fe1 N3 1.982(8) . ?
Fe1 N1 2.025(8) . ?
Fe1 N6 2.027(8) . ?
Fe1 N4 2.050(9) . ?
K1 O7 2.606(8) . ?
K1 O17A 2.704(19) . ?
K1 O19 2.755(14) . ?
K1 O18A 2.77(2) . ?
K1 O20 2.779(8) . ?
K1 O15 2.829(8) . ?
K1 O16 2.846(9) . ?
K1 O18 2.880(15) . ?
K1 O17 3.044(13) . ?
K1 O19A 3.05(2) . ?
K1 C08A 3.45(4) . ?
K1 C113 3.45(2) . ?
Fe2 N11 1.867(8) . ?
Fe2 N8 1.892(7) . ?
Fe2 N10 1.971(8) . ?
Fe2 N12 1.981(8) . ?
Fe2 N7 1.998(8) . ?
Fe2 N9 2.002(8) . ?
K2 O4 2.580(8) . ?
K2 O13 2.790(8) . ?
K2 O10 2.796(8) . ?
K2 O12 2.817(8) . ?
K2 O9 2.819(8) . ?
K2 O14 2.822(8) . ?
K2 O11 2.922(8) . ?
C1 C6 1.353(14) . ?
C1 C2 1.401(15) . ?
C1 H1A 0.9500 . ?
C2 C3 1.390(15) . ?
C2 H2A 0.9500 . ?
C3 C4 1.344(15) . ?
C3 H3A 0.9500 . ?
C4 C5 1.383(15) . ?
C4 H4A 0.9500 . ?
C5 C6 1.403(14) . ?
C5 H5A 0.9500 . ?
C6 C7 1.523(14) . ?
C7 N1 1.501(12) . ?
C7 C8 1.520(13) . ?
C7 H7A 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
N1 C9 1.374(12) . ?
O1 C9 1.238(11) . ?
C9 C10 1.465(14) . ?
C10 N2 1.327(12) . ?
C10 C11 1.375(13) . ?
C11 C12 1.366(13) . ?
C11 H11A 0.9500 . ?
C12 C13 1.394(14) . ?
C12 H12A 0.9500 . ?
C13 C14 1.359(13) . ?
C13 H13A 0.9500 . ?
N2 C14 1.349(13) . ?
C14 C15 1.499(14) . ?
O2 C15 1.241(12) . ?
C15 N3 1.344(12) . ?
N3 C16 1.487(12) . ?
C16 C18 1.510(14) . ?
C16 C17 1.544(14) . ?
C16 H16A 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.368(15) . ?
C18 C23 1.409(14) . ?
C19 C20 1.382(16) . ?
C19 H19A 0.9500 . ?
C20 C21 1.382(16) . ?
C20 H20A 0.9500 . ?
C21 C22 1.351(15) . ?
C21 H21A 0.9500 . ?
C22 C23 1.388(14) . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?
C24 C25 1.377(16) . ?
C24 C29 1.389(15) . ?
C24 H24A 0.9500 . ?
C25 C26 1.384(15) . ?
C25 H25A 0.9500 . ?
C26 C27 1.369(16) . ?
C26 H26A 0.9500 . ?
C27 C28 1.382(16) . ?
C27 H27A 0.9500 . ?
C28 C29 1.388(15) . ?
C28 H28A 0.9500 . ?
C29 C30 1.500(15) . ?
C30 C31 1.500(13) . ?
C30 N4 1.508(13) . ?
C30 H30A 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
N4 C32 1.368(12) . ?
O3 C32 1.237(12) . ?
C32 C33 1.483(15) . ?
C33 N5 1.323(12) . ?
C33 C34 1.373(13) . ?
C34 C35 1.383(15) . ?
C34 H34A 0.9500 . ?
C35 C36 1.392(15) . ?
C35 H35A 0.9500 . ?
C36 C37 1.382(13) . ?
C36 H36A 0.9500 . ?
N5 C37 1.335(12) . ?
C37 C38 1.542(15) . ?
O4 C38 1.210(12) . ?
C38 N6 1.358(12) . ?
N6 C39 1.475(12) . ?
C39 C41 1.505(14) . ?
C39 C40 1.515(14) . ?
C39 H39A 1.0000 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.381(14) . ?
C41 C46 1.394(14) . ?
C42 C43 1.401(14) . ?
C42 H42A 0.9500 . ?
C43 C44 1.376(14) . ?
C43 H43A 0.9500 . ?
C44 C45 1.354(14) . ?
C44 H44A 0.9500 . ?
C45 C46 1.382(14) . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
C47 C48 1.373(14) . ?
C47 C52 1.410(13) . ?
C47 H47A 0.9500 . ?
C48 C49 1.353(15) . ?
C48 H48A 0.9500 . ?
C49 C50 1.403(14) . ?
C49 H49A 0.9500 . ?
C50 C51 1.399(15) . ?
C50 H50A 0.9500 . ?
C51 C52 1.370(13) . ?
C51 H51A 0.9500 . ?
C52 C53 1.523(13) . ?
C53 N7 1.471(12) . ?
C53 C54 1.523(12) . ?
C53 H53A 1.0000 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
N7 C55 1.318(12) . ?
O5 C55 1.254(12) . ?
C55 C56 1.536(14) . ?
C56 N8 1.345(12) . ?
C56 C57 1.369(13) . ?
C57 C58 1.361(15) . ?
C57 H57A 0.9500 . ?
C58 C59 1.370(14) . ?
C58 H58A 0.9500 . ?
C59 C60 1.414(13) . ?
C59 H59A 0.9500 . ?
N8 C60 1.337(12) . ?
C60 C61 1.473(14) . ?
O6 C61 1.253(11) . ?
C61 N9 1.349(12) . ?
N9 C62 1.474(11) . ?
C62 C63 1.514(13) . ?
C62 C64 1.534(13) . ?
C62 H62A 1.0000 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C69 1.382(13) . ?
C64 C65 1.400(13) . ?
C65 C66 1.381(14) . ?
C65 H65A 0.9500 . ?
C66 C67 1.391(15) . ?
C66 H66A 0.9500 . ?
C67 C68 1.373(15) . ?
C67 H67A 0.9500 . ?
C68 C69 1.363(14) . ?
C68 H68A 0.9500 . ?
C69 H69A 0.9500 . ?
C75 C70 1.38(2) . ?
C75 C74 1.41(3) . ?
C75 C76 1.54(3) . ?
C70 C71 1.39(3) . ?
C70 H70A 0.9500 . ?
C71 C72 1.36(3) . ?
C71 H71A 0.9500 . ?
C72 C73 1.42(3) . ?
C72 H72A 0.9500 . ?
C73 C74 1.39(3) . ?
C73 H73A 0.9500 . ?
C74 H74A 0.9500 . ?
C76 C77 1.41(3) . ?
C76 N10 1.48(2) . ?
C76 H76A 1.0000 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C75A C74A 1.3900 . ?
C75A C70A 1.3900 . ?
C75A C76A 1.52(4) . ?
C74A C73A 1.3900 . ?
C74A H74B 0.9500 . ?
C73A C72A 1.3900 . ?
C73A H73B 0.9500 . ?
C72A C71A 1.3900 . ?
C72A H72B 0.9500 . ?
C71A C70A 1.3900 . ?
C71A H71B 0.9500 . ?
C70A H70B 0.9500 . ?
C76A N10 1.46(4) . ?
C76A C77A 1.69(5) . ?
C76A H76B 1.0000 . ?
C77A H77D 0.9800 . ?
C77A H77E 0.9800 . ?
C77A H77F 0.9800 . ?
N10 C78 1.331(12) . ?
O7 C78 1.277(12) . ?
C78 C79 1.505(15) . ?
C79 N11 1.309(12) . ?
C79 C80 1.385(13) . ?
C80 C81 1.376(14) . ?
C80 H80A 0.9500 . ?
C81 C82 1.394(13) . ?
C81 H81A 0.9500 . ?
C82 C83 1.387(13) . ?
C82 H82A 0.9500 . ?
N11 C83 1.364(12) . ?
C83 C84 1.501(14) . ?
O8 C84 1.245(12) . ?
C84 N12 1.328(12) . ?
N12 C85 1.488(12) . ?
C85 C86 1.521(13) . ?
C85 C87 1.542(14) . ?
C85 H85A 1.0000 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 C88 1.343(14) . ?
C87 C92 1.384(14) . ?
C88 C89 1.402(15) . ?
C88 H88A 0.9500 . ?
C89 C90 1.379(15) . ?
C89 H89A 0.9500 . ?
C90 C91 1.386(15) . ?
C90 H90A 0.9500 . ?
C91 C92 1.376(14) . ?
C91 H91A 0.9500 . ?
C92 H92A 0.9500 . ?
O9 C93 1.420(14) . ?
O9 C104 1.420(13) . ?
C93 C94 1.511(17) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 O10 1.439(13) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
O10 C95 1.424(13) . ?
C95 C96 1.507(17) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 O11 1.432(13) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
O11 C97 1.411(13) . ?
C97 C98 1.513(15) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 O12 1.415(12) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
O12 C99 1.417(12) . ?
C99 C100 1.495(15) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 O13 1.419(12) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
O13 C101 1.400(13) . ?
C101 C102 1.505(16) . ?
C101 H10C 0.9900 . ?
C101 H10D 0.9900 . ?
C102 O14 1.419(14) . ?
C102 H10E 0.9900 . ?
C102 H10F 0.9900 . ?
O14 C103 1.427(14) . ?
C103 C104 1.475(16) . ?
C103 H10G 0.9900 . ?
C103 H10H 0.9900 . ?
C104 H10I 0.9900 . ?
C104 H10J 0.9900 . ?
O15 C105 1.414(14) . ?
O15 C116 1.432(13) . ?
C105 C106 1.449(17) . ?
C105 H10K 0.9900 . ?
C105 H10L 0.9900 . ?
C106 O16 1.422(15) . ?
C106 H10M 0.9900 . ?
C106 H10N 0.9900 . ?
O16 C107 1.40(2) . ?
O16 C07A 1.542(18) . ?
C107 C108 1.50(3) . ?
C107 H10O 0.9900 . ?
C107 H10P 0.9900 . ?
C108 O17 1.40(3) . ?
C108 H10Q 0.9900 . ?
C108 H10R 0.9900 . ?
O17 C109 1.39(2) . ?
C109 C110 1.510(16) . ?
C109 H10S 0.9900 . ?
C109 H10T 0.9900 . ?
C110 O18 1.42(2) . ?
C110 H11B 0.9900 . ?
C110 H11C 0.9900 . ?
O18 C111 1.45(2) . ?
C111 C112 1.46(3) . ?
C111 H11D 0.9900 . ?
C111 H11E 0.9900 . ?
C112 O19 1.36(3) . ?
C112 H11F 0.9900 . ?
C112 H11G 0.9900 . ?
O19 C113 1.40(2) . ?
C113 C114 1.58(2) . ?
C113 H11H 0.9900 . ?
C113 H11I 0.9900 . ?
C114 O20 1.414(13) . ?
C114 H11J 0.9900 . ?
C114 H11K 0.9900 . ?
C07A C08A 1.48(5) . ?
C07A H07A 0.9900 . ?
C07A H07B 0.9900 . ?
C08A O17A 1.46(4) . ?
C08A H08A 0.9900 . ?
C08A H08B 0.9900 . ?
O17A C09A 1.45(4) . ?
C09A C10A 1.50(5) . ?
C09A H09A 0.9900 . ?
C09A H09B 0.9900 . ?
C10A O18A 1.43(4) . ?
C10A H10U 0.9900 . ?
C10A H10V 0.9900 . ?
O18A C11A 1.44(5) . ?
C11A C12A 1.55(5) . ?
C11A H11L 0.9900 . ?
C11A H11M 0.9900 . ?
C12A O19A 1.43(4) . ?
C12A H12B 0.9900 . ?
C12A H12C 0.9900 . ?
O19A C13A 1.43(4) . ?
C13A H13B 0.9900 . ?
C13A H13C 0.9900 . ?
O20 C115 1.410(12) . ?
C115 C116 1.476(15) . ?
C115 H11N 0.9900 . ?
C115 H11O 0.9900 . ?
C116 H11P 0.9900 . ?
C116 H11Q 0.9900 . ?
