#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:44:38 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179304 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/01/4320195.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_4320195
loop_
_publ_author_name
'Cora E. MacBeth'
'Brian S. Hammes'
'Victor G. Young,'
'A. S. Borovik'
_publ_section_title
;
 Hydrogen-Bonding Cavities about Metal Ions: Synthesis, Structure, and
 Physical Properties for a Series of Monomeric M-OH Complexes Derived from
 Water
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4733
_journal_page_last               4741
_journal_paper_doi               10.1021/ic010250w
_journal_volume                  40
_journal_year                    2001
_chemical_compound_source        'Prof. A. Borovik - University of Kansas'
_chemical_formula_sum            'C74 H158 Fe2 K4 N22 O16'
_chemical_formula_weight         1880.32
_chemical_name_common            99367a
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 106.096(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.663(3)
_cell_length_b                   11.4858(11)
_cell_length_c                   30.708(3)
_cell_measurement_temperature    173(2)
_cell_volume                     10391.1(18)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            76532
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         0.69
_exptl_absorpt_coefficient_mu    0.504
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.778
_exptl_absorpt_correction_type   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_description       'Irregular block'
_exptl_crystal_F_000             4048
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.951
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.050
_refine_ls_goodness_of_fit_obs   1.048
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1146
_refine_ls_number_reflns         18400
_refine_ls_number_restraints     641
_refine_ls_restrained_S_all      1.105
_refine_ls_restrained_S_obs      1.110
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_obs          0.0531
_refine_ls_shift/esd_max         0.005
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0583P)²+11.8562P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1380
_refine_ls_wR_factor_obs         0.1287
_reflns_number_observed          16198
_reflns_number_total             18401
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic010250w_1.cif
_cod_data_source_block           99367a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0583P)^2^+11.8562P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0583P)^2^+11.8562P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        10391.2(17)
_cod_database_code               4320195
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Fe1A Fe 0.41789(2) -0.23900(7) 0.63310(2) 0.03434(15) Uani 1 d . .
O1A O 0.47337(11) -0.2465(3) 0.60819(11) 0.0474(8) Uani 1 d . .
H1A H 0.4940(7) -0.2855(43) 0.6259(10) 0.071 Uiso 1 calc R .
N1A N 0.35706(12) -0.2311(3) 0.66067(12) 0.0386(8) Uani 1 d . .
C1A C 0.3200(2) -0.1798(5) 0.6245(2) 0.0521(12) Uani 1 d . .
H1AB H 0.3233(2) -0.0940(5) 0.6249(2) 0.063 Uiso 1 calc R .
H1AC H 0.2905(2) -0.1985(5) 0.6301(2) 0.063 Uiso 1 calc R .
C2A C 0.3207(2) -0.2263(5) 0.5784(2) 0.0498(12) Uani 1 d . .
H2AA H 0.3111(2) -0.3089(5) 0.5755(2) 0.060 Uiso 1 calc R .
H2AB H 0.2991(2) -0.1814(5) 0.5542(2) 0.060 Uiso 1 calc R .
N2A N 0.36627(13) -0.2161(3) 0.57318(13) 0.0431(9) Uani 1 d . .
C3A C 0.3673(2) -0.2053(4) 0.5305(2) 0.0470(11) Uani 1 d . .
O2A O 0.33312(11) -0.1976(3) 0.49661(11) 0.0543(9) Uani 1 d . .
N3A N 0.4098(2) -0.1992(7) 0.5246(2) 0.102(2) Uani 1 d . .
H3A H 0.4327(2) -0.2106(7) 0.5488(2) 0.122 Uiso 1 calc R .
C4A C 0.4210(2) -0.1758(8) 0.4821(2) 0.082(2) Uani 1 d . .
C5A C 0.4007(3) -0.2659(8) 0.4460(3) 0.107(3) Uani 1 d . .
H5AA H 0.4146(3) -0.3419(8) 0.4555(3) 0.161 Uiso 1 d R .
H5AB H 0.4064(3) -0.2430(8) 0.4174(3) 0.161 Uiso 1 d R .
H5AC H 0.3678(3) -0.2708(8) 0.4418(3) 0.161 Uiso 1 d R .
C6A C 0.4728(2) -0.1802(13) 0.4934(3) 0.179(6) Uani 1 d . .
H6AA H 0.4831(2) -0.2607(13) 0.5001(3) 0.268 Uiso 1 d R .
H6AB H 0.4860(2) -0.1311(13) 0.5199(3) 0.268 Uiso 1 d R .
H6AC H 0.4825(2) -0.1517(13) 0.4675(3) 0.268 Uiso 1 d R .
C7A C 0.4045(3) -0.0553(7) 0.4648(3) 0.102(2) Uani 1 d . .
H7AA H 0.4172(3) 0.0024(7) 0.4885(3) 0.153 Uiso 1 d R .
H7AB H 0.3713(3) -0.0529(7) 0.4571(3) 0.153 Uiso 1 d R .
H7AC H 0.4144(3) -0.0377(7) 0.4378(3) 0.153 Uiso 1 d R .
C8A C 0.3693(2) -0.1532(4) 0.7009(2) 0.0466(11) Uani 1 d . .
H8AA H 0.3861(2) -0.1983(4) 0.7278(2) 0.056 Uiso 1 calc R .
H8AB H 0.3412(2) -0.1230(4) 0.7068(2) 0.056 Uiso 1 calc R .
C9A C 0.3980(2) -0.0529(4) 0.6937(2) 0.0425(10) Uani 1 d . .
H9AA H 0.3796(2) 0.0007(4) 0.6707(2) 0.051 Uiso 1 calc R .
H9AB H 0.4096(2) -0.0092(4) 0.7224(2) 0.051 Uiso 1 calc R .
N4A N 0.43618(12) -0.0980(3) 0.67854(11) 0.0351(7) Uani 1 d . .
C10A C 0.4725(2) -0.0285(4) 0.68712(14) 0.0395(10) Uani 1 d . .
O3A O 0.47551(12) 0.0719(2) 0.70394(12) 0.0494(8) Uani 1 d . .
N5A N 0.51039(12) -0.0796(3) 0.67743(14) 0.0454(9) Uani 1 d . .
H5A H 0.50997(12) -0.1553(3) 0.67285(14) 0.055 Uiso 1 calc R .
C11A C 0.5503(2) -0.0149(4) 0.6745(2) 0.0510(12) Uani 1 d . .
C12A C 0.5762(2) 0.0345(5) 0.7206(2) 0.074(2) Uani 1 d . .
H12A H 0.5822(2) -0.0279(5) 0.7433(2) 0.111 Uiso 1 d R .
H12B H 0.5581(2) 0.0955(5) 0.7295(2) 0.111 Uiso 1 d R .
H12C H 0.6051(2) 0.0675(5) 0.7186(2) 0.111 Uiso 1 d R .
C13A C 0.5805(2) -0.1031(5) 0.6588(2) 0.072(2) Uani 1 d . .
H13A H 0.5634(2) -0.1374(5) 0.6299(2) 0.107 Uiso 1 d R .
H13B H 0.5898(2) -0.1647(5) 0.6816(2) 0.107 Uiso 1 d R .
H13C H 0.6074(2) -0.0633(5) 0.6550(2) 0.107 Uiso 1 d R .
C14A C 0.5376(2) 0.0835(5) 0.6399(2) 0.076(2) Uani 1 d . .
H14A H 0.5190(2) 0.0525(5) 0.6110(2) 0.113 Uiso 1 d R .
H14B H 0.5653(2) 0.1182(5) 0.6356(2) 0.113 Uiso 1 d R .
H14C H 0.5204(2) 0.1431(5) 0.6510(2) 0.113 Uiso 1 d R .
C15A C 0.3488(2) -0.3503(4) 0.6713(2) 0.0512(12) Uani 1 d . .
H15A H 0.3338(2) -0.3921(4) 0.6429(2) 0.061 Uiso 1 calc R .
H15B H 0.3278(2) -0.3510(4) 0.6907(2) 0.061 Uiso 1 calc R .
C16A C 0.3926(2) -0.4146(4) 0.6958(2) 0.0465(11) Uani 1 d . .
H16A H 0.4026(2) -0.3894(4) 0.7279(2) 0.056 Uiso 1 calc R .
H16B H 0.3868(2) -0.4994(4) 0.6953(2) 0.056 Uiso 1 calc R .
N6A N 0.42818(12) -0.3900(3) 0.67391(13) 0.0424(9) Uani 1 d . .
C17A C 0.46210(15) -0.4669(4) 0.6841(2) 0.0436(11) Uani 1 d . .
O4A O 0.46294(11) -0.5584(3) 0.70583(12) 0.0531(8) Uani 1 d . .
N7A N 0.50078(15) -0.4327(4) 0.6725(2) 0.0673(13) Uani 1 d . .
H7A H 0.50502(15) -0.3577(4) 0.6697(2) 0.081 Uiso 1 calc R .
C18A C 0.5352(2) -0.5127(4) 0.6648(2) 0.0574(13) Uani 1 d . .
C19A C 0.5143(2) -0.5985(6) 0.6293(3) 0.093(2) Uani 1 d . .
H19A H 0.5024(2) -0.5582(6) 0.6002(3) 0.140 Uiso 1 d R .
H19B H 0.4894(2) -0.6384(6) 0.6374(3) 0.140 Uiso 1 d R .
H19C H 0.5371(2) -0.6556(6) 0.6266(3) 0.140 Uiso 1 d R .
C20A C 0.5693(2) -0.4411(6) 0.6494(4) 0.130(4) Uani 1 d . .
H20A H 0.5542(2) -0.4019(6) 0.6208(4) 0.194 Uiso 1 d R .
H20B H 0.5933(2) -0.4920(6) 0.6447(4) 0.194 Uiso 1 d R .
H20C H 0.5827(2) -0.3827(6) 0.6725(4) 0.194 Uiso 1 d R .
C21A C 0.5598(2) -0.5808(7) 0.7079(3) 0.097(2) Uani 1 d . .
H21A H 0.5375(2) -0.6233(7) 0.7192(3) 0.145 Uiso 1 d R .
H21B H 0.5765(2) -0.5263(7) 0.7312(3) 0.145 Uiso 1 d R .
H21C H 0.5812(2) -0.6360(7) 0.7007(3) 0.145 Uiso 1 d R .
Fe1B Fe 0.63369(2) 0.21566(5) 0.91871(2) 0.03123(14) Uani 1 d . .
O1B O 0.60831(11) 0.2078(3) 0.97355(10) 0.0433(7) Uani 1 d . .
H1B H 0.5872(12) 0.1586(34) 0.9687(8) 0.065 Uiso 1 calc R .
N1B N 0.66294(13) 0.2245(3) 0.85911(12) 0.0387(8) Uani 1 d . .
C1B C 0.6279(2) 0.2786(4) 0.82199(15) 0.0452(10) Uani 1 d . .
H1BB H 0.6337(2) 0.2591(4) 0.79271(15) 0.054 Uiso 1 calc R .
H1BC H 0.6295(2) 0.3642(4) 0.82555(15) 0.054 Uiso 1 calc R .
C2B C 0.5805(2) 0.2371(4) 0.8214(2) 0.0452(11) Uani 1 d . .
H2BA H 0.5574(2) 0.2850(4) 0.7999(2) 0.054 Uiso 1 calc R .
H2BB H 0.5764(2) 0.1551(4) 0.8111(2) 0.054 Uiso 1 calc R .
N2B N 0.57444(12) 0.2468(3) 0.86699(12) 0.0380(8) Uani 1 d . .
C3B C 0.5311(2) 0.2615(4) 0.8673(2) 0.0447(11) Uani 1 d . .
O2B O 0.49798(11) 0.2713(3) 0.83313(11) 0.0547(9) Uani 1 d . .
N3B N 0.5246(2) 0.2717(6) 0.9092(2) 0.081(2) Uani 1 d . .
H3B H 0.5480(2) 0.2560(6) 0.9324(2) 0.097 Uiso 1 calc R .
C4B C 0.4825(2) 0.3060(7) 0.9197(2) 0.079(2) Uani 1 d . .
C5B C 0.4692(3) 0.4291(8) 0.9034(3) 0.113(3) Uani 1 d . .
H5BA H 0.4627(3) 0.4320(8) 0.8704(3) 0.169 Uiso 1 d R .
H5BB H 0.4943(3) 0.4823(8) 0.9171(3) 0.169 Uiso 1 d R .
H5BC H 0.4422(3) 0.4525(8) 0.9124(3) 0.169 Uiso 1 d R .
C6B C 0.4439(3) 0.2210(8) 0.8972(3) 0.107(3) Uani 1 d . .
H6BA H 0.4377(3) 0.2257(8) 0.8642(3) 0.161 Uiso 1 d R .
H6BB H 0.4164(3) 0.2419(8) 0.9058(3) 0.161 Uiso 1 d R .
H6BC H 0.4530(3) 0.1415(8) 0.9072(3) 0.161 Uiso 1 d R .
C7B C 0.4928(2) 0.3003(10) 0.9709(2) 0.133(4) Uani 1 d . .
H7BA H 0.5014(2) 0.2205(10) 0.9811(2) 0.200 Uiso 1 d R .
H7BB H 0.4659(2) 0.3234(10) 0.9800(2) 0.200 Uiso 1 d R .
H7BC H 0.5180(2) 0.3532(10) 0.9846(2) 0.200 Uiso 1 d R .
C8B C 0.6718(2) 0.1033(4) 0.84983(15) 0.0443(10) Uani 1 d . .
H8BA H 0.6913(2) 0.1012(4) 0.82901(15) 0.053 Uiso 1 calc R .
H8BB H 0.6428(2) 0.0646(4) 0.83449(15) 0.053 Uiso 1 calc R .
C9B C 0.6948(2) 0.0369(4) 0.8926(2) 0.0435(10) Uani 1 d . .
H9BA H 0.6934(2) -0.0476(4) 0.8861(2) 0.052 Uiso 1 calc R .
H9BB H 0.7271(2) 0.0599(4) 0.9033(2) 0.052 Uiso 1 calc R .
N4B N 0.67234(13) 0.0617(3) 0.92789(12) 0.0401(8) Uani 1 d . .
C10B C 0.6833(2) -0.0127(4) 0.9626(2) 0.0440(10) Uani 1 d . .
O3B O 0.70768(12) -0.1018(3) 0.96490(12) 0.0580(9) Uani 1 d . .
N5B N 0.6697(2) 0.0208(3) 0.99992(13) 0.0548(11) Uani 1 d . .
H5B H 0.6616(2) 0.0940(3) 1.00129(13) 0.066 Uiso 1 calc R .
C11B C 0.6676(2) -0.0553(4) 1.0373(2) 0.065(2) Uani 1 d . .
C12B C 0.6424(3) -0.1655(6) 1.0211(3) 0.115(3) Uani 1 d . .
H12D H 0.6115(3) -0.1469(6) 1.0031(3) 0.172 Uiso 1 d R .
H12E H 0.6412(3) -0.2130(6) 1.0472(3) 0.172 Uiso 1 d R .
H12F H 0.6580(3) -0.2088(6) 1.0024(3) 0.172 Uiso 1 d R .
C13B C 0.7171(3) -0.0844(10) 1.0651(3) 0.133(4) Uani 1 d . .
H13D H 0.7308(3) -0.1375(10) 1.0476(3) 0.199 Uiso 1 d R .
H13E H 0.7167(3) -0.1216(10) 1.0937(3) 0.199 Uiso 1 d R .
H13F H 0.7350(3) -0.0125(10) 1.0715(3) 0.199 Uiso 1 d R .
C14B C 0.6440(3) 0.0126(5) 1.0661(2) 0.087(2) Uani 1 d . .
H14D H 0.6136(3) 0.0350(5) 1.0477(2) 0.130 Uiso 1 d R .
H14E H 0.6616(3) 0.0826(5) 1.0778(2) 0.130 Uiso 1 d R .
H14F H 0.6414(3) -0.0359(5) 1.0915(2) 0.130 Uiso 1 d R .
C15B C 0.70444(15) 0.2963(4) 0.87270(15) 0.0418(10) Uani 1 d . .
H15C H 0.71160(15) 0.3267(4) 0.84531(15) 0.050 Uiso 1 calc R .
H15D H 0.73026(15) 0.2476(4) 0.88956(15) 0.050 Uiso 1 calc R .
C16B C 0.6981(2) 0.3976(4) 0.9024(2) 0.0428(10) Uani 1 d . .
H16C H 0.7275(2) 0.4379(4) 0.9151(2) 0.051 Uiso 1 calc R .
H16D H 0.6763(2) 0.4543(4) 0.8841(2) 0.051 Uiso 1 calc R .
N6B N 0.68121(12) 0.3531(3) 0.93902(11) 0.0356(8) Uani 1 d . .
C17B C 0.68728(14) 0.4255(4) 0.97410(14) 0.0375(9) Uani 1 d . .
O4B O 0.70361(10) 0.5266(2) 0.97664(10) 0.0436(7) Uani 1 d . .
N7B N 0.67619(13) 0.3761(3) 1.01128(12) 0.0429(9) Uani 1 d . .
H7B H 0.67336(13) 0.3000(3) 1.01204(12) 0.051 Uiso 1 calc R .
C18B C 0.6690(2) 0.4447(4) 1.0492(2) 0.0477(11) Uani 1 d . .
C19B C 0.6580(2) 0.3556(5) 1.0813(2) 0.072(2) Uani 1 d . .
H19D H 0.6833(2) 0.3009(5) 1.0914(2) 0.108 Uiso 1 d R .
H19E H 0.6305(2) 0.3128(5) 1.0655(2) 0.108 Uiso 1 d R .
H19F H 0.6529(2) 0.3956(5) 1.1077(2) 0.108 Uiso 1 d R .
C20B C 0.7128(2) 0.5100(5) 1.0740(2) 0.068(2) Uani 1 d . .
H20D H 0.7386(2) 0.4563(5) 1.0802(2) 0.103 Uiso 1 d R .
H20E H 0.7096(2) 0.5414(5) 1.1026(2) 0.103 Uiso 1 d R .
H20F H 0.7179(2) 0.5740(5) 1.0549(2) 0.103 Uiso 1 d R .
C21B C 0.6295(2) 0.5294(5) 1.0329(2) 0.0643(14) Uani 1 d . .
H21D H 0.6020(2) 0.4859(5) 1.0177(2) 0.096 Uiso 1 d R .
H21E H 0.6366(2) 0.5850(5) 1.0116(2) 0.096 Uiso 1 d R .
H21F H 0.6246(2) 0.5715(5) 1.0589(2) 0.096 Uiso 1 d R .
K1 K 0.74093(4) 0.19294(9) 1.00090(4) 0.0517(3) Uani 1 d . .
K2 K 0.49738(4) -0.25324(10) 0.74145(4) 0.0520(3) Uani 1 d . .
K3 K 0.74729(3) -0.29491(8) 0.96011(3) 0.0364(2) Uani 1 d . .
K4 K 0.46099(3) 0.25141(9) 0.74804(3) 0.0420(2) Uani 1 d . .
O1D O 0.2358(2) 0.0827(5) 0.7181(2) 0.114(2) Uani 1 d DU .
C1D C 0.2536(3) 0.1612(8) 0.6987(3) 0.104(2) Uani 1 d DU .
C2D C 0.2914(2) 0.1335(6) 0.6769(2) 0.084(2) Uani 1 d DU .
H2DA H 0.3198(2) 0.1686(6) 0.6949(2) 0.125 Uiso 1 d R .
H2DB H 0.2836(2) 0.1654(6) 0.6461(2) 0.125 Uiso 1 d R .
H2DC H 0.2952(2) 0.0490(6) 0.6757(2) 0.125 Uiso 1 d R .
N1D N 0.2404(3) 0.2633(7) 0.6991(3) 0.117(2) Uani 1 d DU .
C3D C 0.2020(4) 0.2916(9) 0.7175(4) 0.148(4) Uani 1 d DU .
H3DA H 0.1791(4) 0.3340(9) 0.6943(4) 0.222 Uiso 1 d R .
H3DB H 0.2123(4) 0.3401(9) 0.7447(4) 0.222 Uiso 1 d R .
H3DC H 0.1888(4) 0.2193(9) 0.7251(4) 0.222 Uiso 1 d R .
C4D C 0.2620(3) 0.3578(8) 0.6783(3) 0.125(3) Uani 1 d DU .
H4DA H 0.2650(3) 0.4289(8) 0.6966(3) 0.187 Uiso 1 d R .
H4DB H 0.2429(3) 0.3734(8) 0.6476(3) 0.187 Uiso 1 d R .
H4DC H 0.2921(3) 0.3323(8) 0.6771(3) 0.187 Uiso 1 d R .
O1E O 0.7854(2) 0.0464(4) 0.7678(2) 0.112(2) Uani 1 d DU .
C1E C 0.8033(3) 0.1215(6) 0.7475(2) 0.090(2) Uani 1 d DU .
C2E C 0.8283(2) 0.0826(6) 0.7131(2) 0.089(2) Uani 1 d DU .
H2EA H 0.8580(2) 0.1208(6) 0.7200(2) 0.134 Uiso 1 d R .
H2EB H 0.8104(2) 0.1046(6) 0.6825(2) 0.134 Uiso 1 d R .
H2EC H 0.8324(2) -0.0020(6) 0.7147(2) 0.134 Uiso 1 d R .
N1E N 0.7972(2) 0.2279(5) 0.7528(2) 0.092(2) Uani 1 d DU .
C3E C 0.7739(3) 0.2681(7) 0.7856(3) 0.109(3) Uani 1 d DU .
H3EA H 0.7578(3) 0.3406(7) 0.7745(3) 0.164 Uiso 1 d R .
H3EB H 0.7958(3) 0.2819(7) 0.8151(3) 0.164 Uiso 1 d R .
H3EC H 0.7520(3) 0.2087(7) 0.7887(3) 0.164 Uiso 1 d R .
C4E C 0.8165(3) 0.3170(6) 0.7280(3) 0.101(2) Uani 1 d DU .
H4EA H 0.8259(3) 0.3857(6) 0.7472(3) 0.151 Uiso 1 d R .
H4EB H 0.7933(3) 0.3396(6) 0.7002(3) 0.151 Uiso 1 d R .
H4EC H 0.8428(3) 0.2843(6) 0.7200(3) 0.151 Uiso 1 d R .
O1F O 0.75541(14) -0.2992(4) 0.87828(14) 0.0706(11) Uani 1 d DU .
C1F C 0.7836(2) -0.3052(6) 0.8558(2) 0.073(2) Uani 1 d DU .
C2F C 0.7975(2) -0.4209(5) 0.8385(2) 0.081(2) Uani 1 d DU .
H2FA H 0.7784(2) -0.4838(5) 0.8445(2) 0.121 Uiso 1 d R .
H2FB H 0.8294(2) -0.4373(5) 0.8541(2) 0.121 Uiso 1 d R .
H2FC H 0.7937(2) -0.4154(5) 0.8058(2) 0.121 Uiso 1 d R .
N1F N 0.8011(2) -0.2137(5) 0.8452(2) 0.082(2) Uani 1 d DU .
C3F C 0.7934(2) -0.0980(5) 0.8641(3) 0.082(2) Uani 1 d DU .
H3FA H 0.7741(2) -0.0499(5) 0.8401(3) 0.123 Uiso 1 d R .
H3FB H 0.8226(2) -0.0590(5) 0.8766(3) 0.123 Uiso 1 d R .
H3FC H 0.7785(2) -0.1093(5) 0.8882(3) 0.123 Uiso 1 d R .
C4F C 0.8339(3) -0.2132(7) 0.8168(3) 0.094(2) Uani 1 d DU .
H4FA H 0.8650(3) -0.2100(7) 0.8365(3) 0.141 Uiso 1 d R .
H4FB H 0.8280(3) -0.1451(7) 0.7968(3) 0.141 Uiso 1 d R .
H4FC H 0.8298(3) -0.2844(7) 0.7985(3) 0.141 Uiso 1 d R .
O1G O 0.80589(15) 0.1574(4) 0.9606(2) 0.0885(13) Uani 0.45(2) d PDU 1
C1G C 0.8406(4) 0.1007(13) 0.9813(6) 0.075(5) Uani 0.45(2) d PDU 1
C2G C 0.8470(12) 0.0053(30) 1.0169(12) 0.213(18) Uani 0.45(2) d PDU 1
H2GA H 0.8273(12) 0.0176(30) 1.0367(12) 0.319 Uiso 0.45(2) d PR 1
H2GB H 0.8786(12) 0.0209(30) 1.0337(12) 0.319 Uiso 0.45(2) d PR 1
H2GC H 0.8442(12) -0.0755(30) 1.0062(12) 0.319 Uiso 0.45(2) d PR 1
N1G N 0.8791(4) 0.1307(17) 0.9757(7) 0.133(8) Uani 0.45(2) d PDU 1
C3G C 0.8742(14) 0.2267(30) 0.9400(13) 0.254(18) Uani 0.45(2) d PDU 1
H3GA H 0.8921(14) 0.2100(30) 0.9187(13) 0.381 Uiso 0.45(2) d PR 1
H3GB H 0.8809(14) 0.3059(30) 0.9519(13) 0.381 Uiso 0.45(2) d PR 1
H3GC H 0.8418(14) 0.2201(30) 0.9242(13) 0.381 Uiso 0.45(2) d PR 1
C4G C 0.9232(6) 0.0812(37) 0.9970(15) 0.297(23) Uani 0.45(2) d PDU 1
H4GA H 0.9419(6) 0.1517(37) 1.0033(15) 0.446 Uiso 0.45(2) d PR 1
H4GB H 0.9329(6) 0.0328(37) 0.9751(15) 0.446 Uiso 0.45(2) d PR 1
H4GC H 0.9267(6) 0.0373(37) 1.0251(15) 0.446 Uiso 0.45(2) d PR 1
O1G' O 0.80589(15) 0.1574(4) 0.9606(2) 0.0885(13) Uani 0.55(2) d PDU 2
C1G' C 0.8474(4) 0.1506(9) 0.9679(5) 0.080(4) Uani 0.55(2) d PDU 2
C2G' C 0.8791(9) 0.2275(24) 0.9511(13) 0.243(17) Uani 0.55(2) d PDU 2
H2GD H 0.9062(9) 0.1793(24) 0.9541(13) 0.364 Uiso 0.55(2) d PR 2
H2GE H 0.8865(9) 0.2921(24) 0.9728(13) 0.364 Uiso 0.55(2) d PR 2
H2GF H 0.8688(9) 0.2585(24) 0.9202(13) 0.364 Uiso 0.55(2) d PR 2
N1G' N 0.8687(4) 0.0755(11) 0.9980(5) 0.116(6) Uani 0.55(2) d PDU 2
C3G' C 0.8359(8) 0.0001(18) 1.0164(11) 0.158(11) Uani 0.55(2) d PDU 2
H3GD H 0.8344(8) 0.0209(18) 1.0469(11) 0.237 Uiso 0.55(2) d PR 2
H3GE H 0.8446(8) -0.0819(18) 1.0159(11) 0.237 Uiso 0.55(2) d PR 2
H3GF H 0.8061(8) 0.0123(18) 0.9947(11) 0.237 Uiso 0.55(2) d PR 2
C4G' C 0.9170(5) 0.0610(24) 1.0149(12) 0.217(15) Uani 0.55(2) d PDU 2
H4GD H 0.9205(5) -0.0133(24) 1.0312(12) 0.326 Uiso 0.55(2) d PR 2
H4GE H 0.9307(5) 0.1234(24) 1.0360(12) 0.326 Uiso 0.55(2) d PR 2
H4GF H 0.9322(5) 0.0564(24) 0.9907(12) 0.326 Uiso 0.55(2) d PR 2
O1H O 0.80379(14) 0.2346(4) 1.07592(15) 0.0755(12) Uani 1 d DU .
C1H C 0.8443(3) 0.2648(7) 1.0897(3) 0.094(2) Uani 1 d DU .
C2H C 0.8797(3) 0.2069(7) 1.1294(3) 0.104(3) Uani 1 d DU .
H2HA H 0.8885(3) 0.2617(7) 1.1548(3) 0.156 Uiso 1 d R .
H2HB H 0.9065(3) 0.1856(7) 1.1196(3) 0.156 Uiso 1 d R .
H2HC H 0.8666(3) 0.1369(7) 1.1390(3) 0.156 Uiso 1 d R .
N1H N 0.8594(2) 0.3506(5) 1.0743(2) 0.090(2) Uani 1 d DU .
C3H C 0.8254(2) 0.4132(5) 1.0346(2) 0.0637(14) Uani 1 d DU .
H3HA H 0.8247(2) 0.3738(5) 1.0061(2) 0.096 Uiso 1 d R .
H3HB H 0.8349(2) 0.4943(5) 1.0332(2) 0.096 Uiso 1 d R .
H3HC H 0.7951(2) 0.4112(5) 1.0393(2) 0.096 Uiso 1 d R .
C4H C 0.9075(2) 0.3928(6) 1.0861(2) 0.086(2) Uani 1 d DU .
H4HA H 0.9077(2) 0.4778(6) 1.0834(2) 0.129 Uiso 1 d R .
H4HB H 0.9230(2) 0.3580(6) 1.0653(2) 0.129 Uiso 1 d R .
H4HC H 0.9231(2) 0.3702(6) 1.1173(2) 0.129 Uiso 1 d R .
O1I O 0.3814(2) 0.2395(5) 0.7608(2) 0.100(2) Uani 0.455(13) d PDU 3
C1I C 0.3567(4) 0.2156(11) 0.7847(4) 0.062(3) Uani 0.455(13) d PDU 3
C2I C 0.3440(14) 0.1001(16) 0.8019(13) 0.110(5) Uani 0.455(13) d PDU 3
H2IA H 0.3293(14) 0.1107(16) 0.8262(13) 0.166 Uiso 0.455(13) d PR 3
H2IB H 0.3720(14) 0.0552(16) 0.8134(13) 0.166 Uiso 0.455(13) d PR 3
H2IC H 0.3235(14) 0.0582(16) 0.7766(13) 0.166 Uiso 0.455(13) d PR 3
N1I N 0.3383(5) 0.3060(12) 0.7986(5) 0.080(4) Uani 0.455(13) d PDU 3
C3I C 0.3513(13) 0.4235(15) 0.7840(11) 0.090(6) Uani 0.455(13) d PDU 3
H3IA H 0.3366(13) 0.4366(15) 0.7517(11) 0.136 Uiso 0.455(13) d PR 3
H3IB H 0.3843(13) 0.4279(15) 0.7896(11) 0.136 Uiso 0.455(13) d PR 3
H3IC H 0.3413(13) 0.4831(15) 0.8019(11) 0.136 Uiso 0.455(13) d PR 3
C4I C 0.3069(11) 0.2972(29) 0.8262(10) 0.116(11) Uani 0.455(13) d PDU 3
H4IA H 0.2789(11) 0.3411(29) 0.8131(10) 0.174 Uiso 0.455(13) d PR 3
H4IB H 0.3222(11) 0.3284(29) 0.8562(10) 0.174 Uiso 0.455(13) d PR 3
H4IC H 0.2995(11) 0.2150(29) 0.8289(10) 0.174 Uiso 0.455(13) d PR 3
O1I' O 0.3814(2) 0.2395(5) 0.7608(2) 0.100(2) Uani 0.545(13) d PDU 4
C1I' C 0.3588(4) 0.2960(10) 0.7837(3) 0.062(3) Uani 0.545(13) d PDU 4
C2I' C 0.3611(10) 0.4251(12) 0.7949(9) 0.090(6) Uani 0.545(13) d PDU 4
H2ID H 0.3321(10) 0.4604(12) 0.7787(9) 0.136 Uiso 0.545(13) d PR 4
H2IE H 0.3856(10) 0.4610(12) 0.7848(9) 0.136 Uiso 0.545(13) d PR 4
H2IF H 0.3666(10) 0.4376(12) 0.8276(9) 0.136 Uiso 0.545(13) d PR 4
N1I' N 0.3339(4) 0.2381(10) 0.8030(4) 0.071(3) Uani 0.545(13) d PDU 4
C3I' C 0.3336(11) 0.1063(13) 0.7965(11) 0.110(5) Uani 0.545(13) d PDU 4
H3ID H 0.3024(11) 0.0822(13) 0.7814(11) 0.166 Uiso 0.545(13) d PR 4
H3IE H 0.3437(11) 0.0692(13) 0.8263(11) 0.166 Uiso 0.545(13) d PR 4
H3IF H 0.3535(11) 0.0827(13) 0.7780(11) 0.166 Uiso 0.545(13) d PR 4
C4I' C 0.3067(10) 0.2862(27) 0.8314(10) 0.147(14) Uani 0.545(13) d PDU 4
H4ID H 0.3193(10) 0.2676(27) 0.8636(10) 0.221 Uiso 0.545(13) d PR 4
H4IE H 0.2759(10) 0.2546(27) 0.8206(10) 0.221 Uiso 0.545(13) d PR 4
H4IF H 0.3058(10) 0.3709(27) 0.8273(10) 0.221 Uiso 0.545(13) d PR 4
O1J' O 0.5742(2) -0.2708(5) 0.8032(2) 0.103(2) Uani 1 d DU 4
C1J' C 0.5890(3) -0.3008(7) 0.8436(3) 0.107(2) Uani 1 d DU 4
C2J' C 0.6282(3) -0.2389(9) 0.8787(3) 0.140(4) Uani 1 d DU 4
H2JD H 0.6469(3) -0.2969(9) 0.8989(3) 0.210 Uiso 1 d R 4
H2JE H 0.6157(3) -0.1842(9) 0.8965(3) 0.210 Uiso 1 d R 4
H2JF H 0.6470(3) -0.1963(9) 0.8628(3) 0.210 Uiso 1 d R 4
N1J' N 0.5764(2) -0.3872(5) 0.8588(2) 0.100(2) Uani 1 d DU 4
C3J' C 0.5367(2) -0.4543(5) 0.8255(2) 0.071(2) Uani 1 d DU 4
H3JD H 0.5078(2) -0.4181(5) 0.8254(2) 0.106 Uiso 1 d R 4
H3JE H 0.5370(2) -0.5356(5) 0.8352(2) 0.106 Uiso 1 d R 4
H3JF H 0.5406(2) -0.4514(5) 0.7948(2) 0.106 Uiso 1 d R 4
C4J' C 0.5904(2) -0.4306(7) 0.9064(2) 0.095(2) Uani 1 d DU 4
H4JD H 0.5953(2) -0.5149(7) 0.9065(2) 0.143 Uiso 1 d R 4
H4JE H 0.5665(2) -0.4135(7) 0.9211(2) 0.143 Uiso 1 d R 4
H4JF H 0.6186(2) -0.3920(7) 0.9231(2) 0.143 Uiso 1 d R 4
O1K' O 0.4603(2) -0.1970(5) 0.8065(2) 0.098(2) Uani 1 d DU 4
C1K' C 0.4726(4) -0.1724(9) 0.8457(4) 0.134(3) Uani 1 d DU 4
C2K' C 0.4590(5) -0.2432(9) 0.8861(4) 0.172(5) Uani 1 d DU 4
H2KD H 0.4815(5) -0.3045(9) 0.8975(4) 0.258 Uiso 1 d R 4
H2KE H 0.4288(5) -0.2782(9) 0.8752(4) 0.258 Uiso 1 d R 4
H2KF H 0.4593(5) -0.1883(9) 0.9106(4) 0.258 Uiso 1 d R 4
N1K' N 0.4992(4) -0.1097(7) 0.8657(4) 0.170(4) Uani 1 d DU 4
C3K' C 0.5141(5) -0.0282(8) 0.8283(4) 0.198(6) Uani 1 d DU 4
H3KD H 0.5473(5) -0.0258(8) 0.8353(4) 0.296 Uiso 1 d R 4
H3KE H 0.5024(5) 0.0509(8) 0.8294(4) 0.296 Uiso 1 d R 4
H3KF H 0.5014(5) -0.0609(8) 0.7980(4) 0.296 Uiso 1 d R 4
C4K' C 0.5180(5) -0.0727(10) 0.9129(3) 0.202(6) Uani 1 d DU 4
H4KD H 0.5430(5) -0.0178(10) 0.9154(3) 0.303 Uiso 1 d R 4
H4KE H 0.5292(5) -0.1414(10) 0.9316(3) 0.303 Uiso 1 d R 4
H4KF H 0.4941(5) -0.0352(10) 0.9235(3) 0.303 Uiso 1 d R 4
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
O1A Fe1A N2A 100.46(14) . . ?
O1A Fe1A N4A 100.54(13) . . ?
N2A Fe1A N4A 118.98(14) . . ?
O1A Fe1A N6A 100.59(14) . . ?
N2A Fe1A N6A 125.4(2) . . ?
N4A Fe1A N6A 105.65(14) . . ?
O1A Fe1A N1A 179.81(13) . . ?
N2A Fe1A N1A 79.71(14) . . ?
N4A Fe1A N1A 79.43(13) . . ?
N6A Fe1A N1A 79.25(13) . . ?
O1A Fe1A K2 85.55(9) . . ?
N2A Fe1A K2 172.55(11) . . ?
N4A Fe1A K2 55.01(9) . . ?
N6A Fe1A K2 56.90(11) . . ?
N1A Fe1A K2 94.29(10) . . ?
C15A N1A C1A 113.7(4) . . ?
C15A N1A C8A 113.6(4) . . ?
C1A N1A C8A 110.5(4) . . ?
C15A N1A Fe1A 105.2(3) . . ?
C1A N1A Fe1A 106.2(3) . . ?
C8A N1A Fe1A 107.0(3) . . ?
N1A C1A C2A 110.9(4) . . ?
N2A C2A C1A 109.6(4) . . ?
C3A N2A C2A 113.8(4) . . ?
C3A N2A Fe1A 131.6(3) . . ?
C2A N2A Fe1A 114.3(3) . . ?
O2A C3A N2A 125.5(4) . . ?
O2A C3A N3A 119.6(4) . . ?
N2A C3A N3A 114.8(4) . . ?
C3A O2A K3 151.5(3) . 4 ?
C3A N3A C4A 126.5(4) . . ?
N3A C4A C7A 110.0(6) . . ?
N3A C4A C5A 112.1(7) . . ?
C7A C4A C5A 109.7(6) . . ?
N3A C4A C6A 106.1(5) . . ?
C7A C4A C6A 109.5(8) . . ?
C5A C4A C6A 109.5(7) . . ?
N1A C8A C9A 111.2(3) . . ?
N4A C9A C8A 109.1(3) . . ?
C10A N4A C9A 114.9(3) . . ?
C10A N4A Fe1A 130.1(3) . . ?
C9A N4A Fe1A 113.0(3) . . ?
C10A N4A K2 83.5(2) . . ?
C9A N4A K2 115.5(2) . . ?
Fe1A N4A K2 88.43(11) . . ?
O3A C10A N4A 126.4(4) . . ?
O3A C10A N5A 119.9(4) . . ?
N4A C10A N5A 113.6(4) . . ?
O3A C10A K2 124.9(3) . . ?
N4A C10A K2 70.8(2) . . ?
N5A C10A K2 70.5(2) . . ?
C10A O3A K4 161.5(3) . . ?
C10A N5A C11A 123.9(4) . . ?
C10A N5A K2 82.4(2) . . ?
C11A N5A K2 131.9(3) . . ?
N5A C11A C14A 111.4(4) . . ?
N5A C11A C12A 111.4(4) . . ?
C14A C11A C12A 109.6(5) . . ?
N5A C11A C13A 105.8(4) . . ?
C14A C11A C13A 109.2(5) . . ?
C12A C11A C13A 109.3(4) . . ?
N1A C15A C16A 112.4(4) . . ?
N6A C16A C15A 110.2(4) . . ?
C17A N6A C16A 113.5(4) . . ?
C17A N6A Fe1A 131.4(3) . . ?
C16A N6A Fe1A 115.1(3) . . ?
C17A N6A K2 80.0(2) . . ?
C16A N6A K2 105.1(3) . . ?
Fe1A N6A K2 86.57(11) . . ?
O4A C17A N6A 125.8(4) . . ?
O4A C17A N7A 119.1(4) . . ?
N6A C17A N7A 114.9(4) . . ?
O4A C17A K2 114.9(3) . . ?
N6A C17A K2 74.4(2) . . ?
N7A C17A K2 74.2(3) . . ?
C17A O4A K4 177.3(3) . 1_545 ?
C17A N7A C18A 124.7(4) . . ?
C17A N7A K2 79.2(3) . . ?
C18A N7A K2 135.8(4) . . ?
N7A C18A C19A 110.6(5) . . ?
N7A C18A C20A 107.6(4) . . ?
C19A C18A C20A 109.2(6) . . ?
N7A C18A C21A 112.4(5) . . ?
C19A C18A C21A 107.8(6) . . ?
C20A C18A C21A 109.3(6) . . ?
O1B Fe1B N2B 100.65(13) . . ?
O1B Fe1B N4B 100.45(13) . . ?
N2B Fe1B N4B 125.85(14) . . ?
O1B Fe1B N6B 100.27(13) . . ?
N2B Fe1B N6B 118.58(14) . . ?
N4B Fe1B N6B 105.70(14) . . ?
O1B Fe1B N1B 178.97(14) . . ?
N2B Fe1B N1B 80.36(14) . . ?
N4B Fe1B N1B 79.06(13) . . ?
N6B Fe1B N1B 79.03(13) . . ?
O1B Fe1B K1 84.28(9) . . ?
N2B Fe1B K1 172.58(10) . . ?
N4B Fe1B K1 57.83(10) . . ?
N6B Fe1B K1 54.65(10) . . ?
N1B Fe1B K1 94.69(10) . . ?
C8B N1B C1B 112.8(4) . . ?
C8B N1B C15B 113.2(4) . . ?
C1B N1B C15B 111.8(3) . . ?
C8B N1B Fe1B 104.7(2) . . ?
C1B N1B Fe1B 106.2(3) . . ?
C15B N1B Fe1B 107.6(2) . . ?
N1B C1B C2B 111.5(4) . . ?
N2B C2B C1B 109.7(4) . . ?
C3B N2B C2B 113.8(4) . . ?
C3B N2B Fe1B 132.2(3) . . ?
C2B N2B Fe1B 113.6(3) . . ?
O2B C3B N2B 125.7(4) . . ?
O2B C3B N3B 119.2(4) . . ?
N2B C3B N3B 115.0(4) . . ?
C3B O2B K4 151.6(3) . . ?
C3B N3B C4B 126.8(5) . . ?
N3B C4B C7B 105.8(5) . . ?
N3B C4B C5B 110.4(6) . . ?
C7B C4B C5B 110.0(7) . . ?
N3B C4B C6B 110.0(6) . . ?
C7B C4B C6B 110.6(6) . . ?
C5B C4B C6B 109.9(6) . . ?
N1B C8B C9B 112.2(4) . . ?
N4B C9B C8B 110.1(4) . . ?
C10B N4B C9B 113.6(4) . . ?
C10B N4B Fe1B 130.8(3) . . ?
C9B N4B Fe1B 115.3(3) . . ?
C10B N4B K1 76.0(2) . . ?
C9B N4B K1 105.8(3) . . ?
Fe1B N4B K1 86.01(11) . . ?
O3B C10B N4B 125.5(4) . . ?
O3B C10B N5B 119.5(4) . . ?
N4B C10B N5B 114.7(4) . . ?
O3B C10B K1 110.1(3) . . ?
N4B C10B K1 78.4(2) . . ?
N5B C10B K1 74.6(3) . . ?
C10B O3B K3 171.3(3) . . ?
C10B N5B C11B 125.2(4) . . ?
C10B N5B K1 78.5(3) . . ?
C11B N5B K1 126.1(4) . . ?
N5B C11B C12B 112.2(5) . . ?
N5B C11B C14B 106.6(4) . . ?
C12B C11B C14B 110.2(6) . . ?
N5B C11B C13B 108.2(6) . . ?
C12B C11B C13B 109.6(7) . . ?
C14B C11B C13B 110.0(6) . . ?
N1B C15B C16B 110.7(3) . . ?
N6B C16B C15B 109.0(3) . . ?
C17B N6B C16B 113.9(3) . . ?
C17B N6B Fe1B 129.3(3) . . ?
C16B N6B Fe1B 113.4(3) . . ?
C17B N6B K1 86.8(2) . . ?
C16B N6B K1 115.7(3) . . ?
Fe1B N6B K1 88.74(11) . . ?
O4B C17B N6B 126.2(4) . . ?
O4B C17B N7B 120.4(4) . . ?
N6B C17B N7B 113.3(4) . . ?
O4B C17B K1 126.9(3) . . ?
N6B C17B K1 68.0(2) . . ?
N7B C17B K1 70.6(2) . . ?
C17B O4B K3 160.4(3) . 1_565 ?
C17B N7B C18B 123.6(4) . . ?
C17B N7B K1 83.0(2) . . ?
C18B N7B K1 135.6(3) . . ?
N7B C18B C19B 105.2(4) . . ?
N7B C18B C21B 111.1(4) . . ?
C19B C18B C21B 110.1(4) . . ?
N7B C18B C20B 110.5(4) . . ?
C19B C18B C20B 109.0(5) . . ?
C21B C18B C20B 110.8(4) . . ?
O1H K1 O1G' 88.5(2) . . ?
O1H K1 O1G 88.5(2) . . ?
O1H K1 N6B 129.83(12) . . ?
O1G' K1 N6B 102.18(13) . . ?
O1G K1 N6B 102.18(13) . . ?
O1H K1 N5B 119.86(13) . . ?
O1G' K1 N5B 122.96(14) . . ?
O1G K1 N5B 122.96(14) . . ?
N6B K1 N5B 95.00(11) . . ?
O1H K1 N7B 97.33(13) . . ?
O1G' K1 N7B 140.34(13) . . ?
O1G K1 N7B 140.34(13) . . ?
N6B K1 N7B 45.72(9) . . ?
N5B K1 N7B 87.73(11) . . ?
O1H K1 C10B 134.81(14) . . ?
O1G' K1 C10B 97.66(14) . . ?
O1G K1 C10B 97.66(14) . . ?
N6B K1 C10B 92.66(11) . . ?
N5B K1 C10B 26.89(12) . . ?
N7B K1 C10B 105.20(12) . . ?
O1H K1 N4B 160.20(12) . . ?
O1G' K1 N4B 92.02(13) . . ?
O1G K1 N4B 92.02(13) . . ?
N6B K1 N4B 69.32(10) . . ?
N5B K1 N4B 45.07(10) . . ?
N7B K1 N4B 94.86(10) . . ?
C10B K1 N4B 25.66(11) . . ?
O1H K1 C17B 106.39(13) . . ?
O1G' K1 C17B 114.65(14) . . ?
O1G K1 C17B 114.65(14) . . ?
N6B K1 C17B 25.19(10) . . ?
N5B K1 C17B 103.67(12) . . ?
N7B K1 C17B 26.37(10) . . ?
C10B K1 C17B 111.17(13) . . ?
N4B K1 C17B 91.36(11) . . ?
O1H K1 C1G 74.7(3) . . ?
O1G K1 C1G 18.7(3) . . ?
N6B K1 C1G 120.7(3) . . ?
N5B K1 C1G 119.0(3) . . ?
N7B K1 C1G 152.8(3) . . ?
C10B K1 C1G 98.3(3) . . ?
N4B K1 C1G 100.7(3) . . ?
C17B K1 C1G 130.2(3) . . ?
O1H K1 Fe1B 157.78(11) . . ?
O1G' K1 Fe1B 110.25(12) . . ?
O1G K1 Fe1B 110.25(12) . . ?
N6B K1 Fe1B 36.61(7) . . ?
N5B K1 Fe1B 60.25(8) . . ?
N7B K1 Fe1B 60.67(8) . . ?
C10B K1 Fe1B 56.58(9) . . ?
N4B K1 Fe1B 36.16(7) . . ?
C17B K1 Fe1B 55.59(8) . . ?
C1G K1 Fe1B 126.1(3) . . ?
O1J' K2 O1K' 87.7(2) . . ?
O1J' K2 N4A 145.50(15) . . ?
O1K' K2 N4A 91.07(14) . . ?
O1J' K2 N5A 106.35(14) . . ?
O1K' K2 N5A 120.89(14) . . ?
N4A K2 N5A 46.56(10) . . ?
O1J' K2 N6A 143.0(2) . . ?
O1K' K2 N6A 106.5(2) . . ?
N4A K2 N6A 69.85(10) . . ?
N5A K2 N6A 95.52(11) . . ?
O1J' K2 N7A 105.2(2) . . ?
O1K' K2 N7A 144.6(2) . . ?
N4A K2 N7A 95.51(12) . . ?
N5A K2 N7A 87.48(12) . . ?
N6A K2 N7A 45.31(11) . . ?
O1J' K2 C17A 117.8(2) . . ?
O1K' K2 C17A 118.5(2) . . ?
N4A K2 C17A 92.85(12) . . ?
N5A K2 C17A 104.81(12) . . ?
N6A K2 C17A 25.60(11) . . ?
N7A K2 C17A 26.59(11) . . ?
O1J' K2 C10A 120.33(15) . . ?
O1K' K2 C10A 96.41(14) . . ?
N4A K2 C10A 25.74(11) . . ?
N5A K2 C10A 27.16(11) . . ?
N6A K2 C10A 92.50(11) . . ?
N7A K2 C10A 104.48(13) . . ?
C17A K2 C10A 111.77(13) . . ?
O1J' K2 Fe1A 160.19(14) . . ?
O1K' K2 Fe1A 111.78(13) . . ?
N4A K2 Fe1A 36.55(7) . . ?
N5A K2 Fe1A 61.33(8) . . ?
N6A K2 Fe1A 36.53(7) . . ?
N7A K2 Fe1A 60.97(10) . . ?
C17A K2 Fe1A 56.71(9) . . ?
C10A K2 Fe1A 56.28(9) . . ?
O3B K3 O2A 116.86(12) . 4_656 ?
O3B K3 O4B 113.50(12) . 1_545 ?
O2A K3 O4B 114.49(11) 4_656 1_545 ?
O3B K3 O1F 104.32(13) . . ?
O2A K3 O1F 93.46(12) 4_656 . ?
O4B K3 O1F 111.76(12) 1_545 . ?
O4A K4 O2B 112.15(12) 1_565 . ?
O4A K4 O3A 112.80(11) 1_565 . ?
O2B K4 O3A 121.19(12) . . ?
O4A K4 O1I 106.2(2) 1_565 . ?
O2B K4 O1I 91.15(14) . . ?
O3A K4 O1I 110.27(15) . . ?
O4A K4 O1I' 106.2(2) 1_565 . ?
O2B K4 O1I' 91.15(14) . . ?
O3A K4 O1I' 110.27(15) . . ?
N1D C1D O1D 118.7(8) . . ?
N1D C1D C2D 119.3(8) . . ?
O1D C1D C2D 121.9(7) . . ?
C1D N1D C3D 120.4(8) . . ?
C1D N1D C4D 119.8(8) . . ?
C3D N1D C4D 119.7(7) . . ?
N1E C1E O1E 119.8(7) . . ?
N1E C1E C2E 119.6(7) . . ?
O1E C1E C2E 120.4(6) . . ?
C1E N1E C3E 121.1(7) . . ?
C1E N1E C4E 120.5(6) . . ?
C3E N1E C4E 118.3(6) . . ?
C1F O1F K3 143.5(4) . . ?
O1F C1F N1F 120.3(6) . . ?
O1F C1F C2F 122.7(6) . . ?
N1F C1F C2F 117.0(6) . . ?
C1F N1F C3F 121.1(6) . . ?
C1F N1F C4F 123.5(6) . . ?
C3F N1F C4F 115.2(5) . . ?
C1G O1G K1 118.9(7) . . ?
O1G C1G N1G 118.2(14) . . ?
O1G C1G C2G 131.1(15) . . ?
N1G C1G C2G 110.4(15) . . ?
O1G C1G K1 42.4(5) . . ?
N1G C1G K1 146.4(12) . . ?
C2G C1G K1 92.3(13) . . ?
C1G N1G C4G 127.8(19) . . ?
C1G N1G C3G 112.2(15) . . ?
C4G N1G C3G 119.9(16) . . ?
C1G' O1G' K1 142.7(7) . . ?
O1G' C1G' N1G' 117.6(11) . . ?
O1G' C1G' C2G' 129.2(14) . . ?
N1G' C1G' C2G' 112.8(14) . . ?
C1G' N1G' C4G' 126.7(16) . . ?
C1G' N1G' C3G' 112.4(11) . . ?
C4G' N1G' C3G' 120.8(15) . . ?
C1H O1H K1 140.8(5) . . ?
N1H C1H O1H 122.3(7) . . ?
N1H C1H C2H 113.1(7) . . ?
O1H C1H C2H 124.5(7) . . ?
C1H N1H C4H 127.7(7) . . ?
C1H N1H C3H 115.6(6) . . ?
C4H N1H C3H 116.3(5) . . ?
C1I O1I K4 150.6(7) . . ?
O1I C1I N1I 114.3(11) . . ?
O1I C1I C2I 131.9(15) . . ?
N1I C1I C2I 113.8(14) . . ?
C1I N1I C4I 123.4(15) . . ?
C1I N1I C3I 116.0(14) . . ?
C4I N1I C3I 120.6(15) . . ?
C1I' O1I' K4 136.8(5) . . ?
N1I' C1I' O1I' 118.2(10) . . ?
N1I' C1I' C2I' 113.6(13) . . ?
O1I' C1I' C2I' 127.9(12) . . ?
C1I' N1I' C4I' 126.2(15) . . ?
C1I' N1I' C3I' 115.9(12) . . ?
C4I' N1I' C3I' 117.9(13) . . ?
C1J' O1J' K2 139.3(5) . . ?
N1J' C1J' O1J' 122.9(8) . . ?
N1J' C1J' C2J' 112.5(8) . . ?
O1J' C1J' C2J' 124.4(7) . . ?
C1J' N1J' C4J' 128.1(8) . . ?
C1J' N1J' C3J' 115.5(7) . . ?
C4J' N1J' C3J' 116.0(6) . . ?
C1K' O1K' K2 137.7(6) . . ?
N1K' C1K' O1K' 132.7(12) . . ?
N1K' C1K' C2K' 101.6(10) . . ?
O1K' C1K' C2K' 125.0(10) . . ?
C1K' N1K' C4K' 138.3(12) . . ?
C1K' N1K' C3K' 106.3(10) . . ?
C4K' N1K' C3K' 114.7(9) . . ?
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
Fe1A O1A 2.051(3) . ?
Fe1A N2A 2.084(4) . ?
Fe1A N4A 2.110(3) . ?
Fe1A N6A 2.112(4) . ?
Fe1A N1A 2.254(3) . ?
Fe1A K2 3.5413(12) . ?
N1A C15A 1.447(6) . ?
N1A C1A 1.473(6) . ?
N1A C8A 1.487(6) . ?
C1A C2A 1.519(7) . ?
C2A N2A 1.456(6) . ?
N2A C3A 1.326(6) . ?
C3A O2A 1.258(6) . ?
C3A N3A 1.365(7) . ?
O2A K3 2.560(3) 4 ?
N3A C4A 1.464(6) . ?
C4A C7A 1.517(11) . ?
C4A C5A 1.519(11) . ?
C4A C6A 1.530(9) . ?
C8A C9A 1.504(6) . ?
C9A N4A 1.469(5) . ?
N4A C10A 1.335(6) . ?
N4A K2 2.902(3) . ?
C10A O3A 1.256(5) . ?
C10A N5A 1.407(5) . ?
C10A K2 3.054(4) . ?
O3A K4 2.573(3) . ?
N5A C11A 1.455(6) . ?
N5A K2 2.904(4) . ?
C11A C14A 1.526(8) . ?
C11A C12A 1.527(8) . ?
C11A C13A 1.537(7) . ?
C15A C16A 1.535(7) . ?
C16A N6A 1.460(5) . ?
N6A C17A 1.334(6) . ?
N6A K2 2.972(4) . ?
C17A O4A 1.242(6) . ?
C17A N7A 1.385(6) . ?
C17A K2 3.039(4) . ?
O4A K4 2.549(3) 1_545 ?
N7A C18A 1.469(6) . ?
N7A K2 2.976(5) . ?
C18A C19A 1.478(8) . ?
C18A C20A 1.507(8) . ?
C18A C21A 1.542(8) . ?
Fe1B O1B 2.044(3) . ?
Fe1B N2B 2.086(4) . ?
Fe1B N4B 2.104(4) . ?
Fe1B N6B 2.121(3) . ?
Fe1B N1B 2.253(3) . ?
Fe1B K1 3.5566(12) . ?
N1B C8B 1.461(6) . ?
N1B C1B 1.470(6) . ?
N1B C15B 1.476(6) . ?
C1B C2B 1.525(7) . ?
C2B N2B 1.467(6) . ?
N2B C3B 1.342(6) . ?
C3B O2B 1.246(6) . ?
C3B N3B 1.362(6) . ?
O2B K4 2.554(3) . ?
N3B C4B 1.469(7) . ?
C4B C7B 1.516(9) . ?
C4B C5B 1.516(11) . ?
C4B C6B 1.542(11) . ?
C8B C9B 1.514(6) . ?
C9B N4B 1.464(6) . ?
N4B C10B 1.334(6) . ?
N4B K1 3.018(4) . ?
C10B O3B 1.257(5) . ?
C10B N5B 1.380(6) . ?
C10B K1 2.989(4) . ?
O3B K3 2.553(3) . ?
N5B C11B 1.457(6) . ?
N5B K1 2.941(4) . ?
C11B C12B 1.494(9) . ?
C11B C14B 1.507(8) . ?
C11B C13B 1.559(10) . ?
C15B C16B 1.525(6) . ?
C16B N6B 1.454(5) . ?
N6B C17B 1.332(5) . ?
N6B K1 2.902(4) . ?
C17B O4B 1.258(5) . ?
C17B N7B 1.399(5) . ?
C17B K1 3.126(4) . ?
O4B K3 2.575(3) 1_565 ?
N7B C18B 1.473(5) . ?
N7B K1 2.970(4) . ?
C18B C19B 1.523(7) . ?
C18B C21B 1.525(7) . ?
C18B C20B 1.542(7) . ?
K1 O1H 2.606(4) . ?
K1 O1G' 2.652(4) . ?
K1 O1G 2.652(4) . ?
K1 C1G 3.443(12) . ?
K2 O1J' 2.589(5) . ?
K2 O1K' 2.639(5) . ?
K3 O2A 2.560(3) 4_656 ?
K3 O4B 2.575(3) 1_545 ?
K3 O1F 2.593(4) . ?
K4 O4A 2.549(3) 1_565 ?
K4 O1I 2.581(5) . ?
K4 O1I' 2.581(5) . ?
O1D C1D 1.281(9) . ?
C1D N1D 1.241(9) . ?
C1D C2D 1.526(9) . ?
N1D C3D 1.476(10) . ?
N1D C4D 1.502(10) . ?
O1E C1E 1.272(8) . ?
C1E N1E 1.254(8) . ?
C1E C2E 1.535(8) . ?
N1E C3E 1.460(8) . ?
N1E C4E 1.494(8) . ?
O1F C1F 1.250(7) . ?
C1F N1F 1.262(7) . ?
C1F C2F 1.534(8) . ?
N1F C3F 1.495(8) . ?
N1F C4F 1.503(8) . ?
O1G C1G 1.261(13) . ?
C1G N1G 1.285(15) . ?
C1G C2G 1.52(2) . ?
N1G C4G 1.45(2) . ?
N1G C3G 1.53(2) . ?
O1G' C1G' 1.232(11) . ?
C1G' N1G' 1.300(14) . ?
C1G' C2G' 1.51(2) . ?
N1G' C4G' 1.437(15) . ?
N1G' C3G' 1.55(2) . ?
O1H C1H 1.246(8) . ?
C1H N1H 1.236(8) . ?
C1H C2H 1.538(9) . ?
N1H C4H 1.499(7) . ?
N1H C3H 1.544(8) . ?
O1I C1I 1.222(11) . ?
C1I N1I 1.310(14) . ?
C1I C2I 1.52(2) . ?
N1I C4I 1.45(2) . ?
N1I C3I 1.51(2) . ?
O1I' C1I' 1.292(11) . ?
C1I' N1I' 1.276(12) . ?
C1I' C2I' 1.52(2) . ?
N1I' C4I' 1.469(15) . ?
N1I' C3I' 1.53(2) . ?
O1J' C1J' 1.247(9) . ?
C1J' N1J' 1.205(8) . ?
C1J' C2J' 1.546(10) . ?
N1J' C4J' 1.492(8) . ?
N1J' C3J' 1.558(8) . ?
O1K' C1K' 1.190(10) . ?
C1K' N1K' 1.134(11) . ?
C1K' C2K' 1.633(12) . ?
N1K' C4K' 1.467(11) . ?
N1K' C3K' 1.640(12) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1A Fe1A N1A C15A -53.0(479) . . . . ?
N2A Fe1A N1A C15A 103.9(3) . . . . ?
N4A Fe1A N1A C15A -133.8(3) . . . . ?
N6A Fe1A N1A C15A -25.4(3) . . . . ?
K2 Fe1A N1A C15A -80.6(3) . . . . ?
O1A Fe1A N1A C1A -173.8(1000) . . . . ?
N2A Fe1A N1A C1A -16.9(3) . . . . ?
N4A Fe1A N1A C1A 105.4(3) . . . . ?
N6A Fe1A N1A C1A -146.3(3) . . . . ?
K2 Fe1A N1A C1A 158.6(3) . . . . ?
O1A Fe1A N1A C8A 68.2(500) . . . . ?
N2A Fe1A N1A C8A -135.0(3) . . . . ?
N4A Fe1A N1A C8A -12.6(3) . . . . ?
N6A Fe1A N1A C8A 95.7(3) . . . . ?
K2 Fe1A N1A C8A 40.6(3) . . . . ?
C15A N1A C1A C2A -75.4(5) . . . . ?
C8A N1A C1A C2A 155.5(4) . . . . ?
Fe1A N1A C1A C2A 39.8(5) . . . . ?
N1A C1A C2A N2A -49.8(6) . . . . ?
C1A C2A N2A C3A -152.4(4) . . . . ?
C1A C2A N2A Fe1A 33.8(5) . . . . ?
O1A Fe1A N2A C3A -1.9(5) . . . . ?
N4A Fe1A N2A C3A 106.4(4) . . . . ?
N6A Fe1A N2A C3A -113.0(4) . . . . ?
N1A Fe1A N2A C3A 178.1(5) . . . . ?
K2 Fe1A N2A C3A 141.4(7) . . . . ?
O1A Fe1A N2A C2A 170.5(3) . . . . ?
N4A Fe1A N2A C2A -81.2(3) . . . . ?
N6A Fe1A N2A C2A 59.4(4) . . . . ?
N1A Fe1A N2A C2A -9.4(3) . . . . ?
K2 Fe1A N2A C2A -46.2(10) . . . . ?
C2A N2A C3A O2A 3.8(7) . . . . ?
Fe1A N2A C3A O2A 176.2(4) . . . . ?
C2A N2A C3A N3A -178.1(5) . . . . ?
Fe1A N2A C3A N3A -5.6(7) . . . . ?
N2A C3A O2A K3 -7.8(11) . . . 4 ?
N3A C3A O2A K3 174.1(6) . . . 4 ?
O2A C3A N3A C4A 4.8(11) . . . . ?
N2A C3A N3A C4A -173.5(7) . . . . ?
C3A N3A C4A C7A 62.6(10) . . . . ?
C3A N3A C4A C5A -59.8(10) . . . . ?
C3A N3A C4A C6A -179.1(9) . . . . ?
C15A N1A C8A C9A 152.9(4) . . . . ?
C1A N1A C8A C9A -77.9(5) . . . . ?
Fe1A N1A C8A C9A 37.2(4) . . . . ?
N1A C8A C9A N4A -50.9(5) . . . . ?
C8A C9A N4A C10A -155.8(4) . . . . ?
C8A C9A N4A Fe1A 38.6(4) . . . . ?
C8A C9A N4A K2 -61.1(4) . . . . ?
O1A Fe1A N4A C10A 3.2(4) . . . . ?
N2A Fe1A N4A C10A -105.1(4) . . . . ?
N6A Fe1A N4A C10A 107.5(4) . . . . ?
N1A Fe1A N4A C10A -177.0(4) . . . . ?
K2 Fe1A N4A C10A 80.1(4) . . . . ?
O1A Fe1A N4A C9A 166.0(3) . . . . ?
N2A Fe1A N4A C9A 57.7(3) . . . . ?
N6A Fe1A N4A C9A -89.8(3) . . . . ?
N1A Fe1A N4A C9A -14.2(3) . . . . ?
K2 Fe1A N4A C9A -117.1(3) . . . . ?
O1A Fe1A N4A K2 -76.90(12) . . . . ?
N2A Fe1A N4A K2 174.79(12) . . . . ?
N6A Fe1A N4A K2 27.35(13) . . . . ?
N1A Fe1A N4A K2 102.91(12) . . . . ?
K2 Fe1A N4A K2 0.0 . . . . ?
C9A N4A C10A O3A -4.7(6) . . . . ?
Fe1A N4A C10A O3A 157.9(3) . . . . ?
K2 N4A C10A O3A -119.7(4) . . . . ?
C9A N4A C10A N5A 172.5(4) . . . . ?
Fe1A N4A C10A N5A -25.0(5) . . . . ?
K2 N4A C10A N5A 57.4(3) . . . . ?
C9A N4A C10A K2 115.1(3) . . . . ?
Fe1A N4A C10A K2 -82.4(3) . . . . ?
K2 N4A C10A K2 0.0 . . . . ?
N4A C10A O3A K4 23.2(13) . . . . ?
N5A C10A O3A K4 -153.8(8) . . . . ?
K2 C10A O3A K4 -67.7(11) . . . . ?
O3A C10A N5A C11A -16.4(7) . . . . ?
N4A C10A N5A C11A 166.2(4) . . . . ?
K2 C10A N5A C11A -136.2(4) . . . . ?
O3A C10A N5A K2 119.8(4) . . . . ?
N4A C10A N5A K2 -57.6(3) . . . . ?
K2 C10A N5A K2 0.000(1) . . . . ?
C10A N5A C11A C14A -56.0(6) . . . . ?
K2 N5A C11A C14A -168.8(3) . . . . ?
C10A N5A C11A C12A 66.8(6) . . . . ?
K2 N5A C11A C12A -46.1(5) . . . . ?
C10A N5A C11A C13A -174.6(4) . . . . ?
K2 N5A C11A C13A 72.6(5) . . . . ?
C1A N1A C15A C16A 160.1(4) . . . . ?
C8A N1A C15A C16A -72.4(5) . . . . ?
Fe1A N1A C15A C16A 44.3(4) . . . . ?
N1A C15A C16A N6A -44.4(5) . . . . ?
C15A C16A N6A C17A -161.3(4) . . . . ?
C15A C16A N6A Fe1A 19.8(5) . . . . ?
C15A C16A N6A K2 113.2(3) . . . . ?
O1A Fe1A N6A C17A 4.0(4) . . . . ?
N2A Fe1A N6A C17A 115.1(4) . . . . ?
N4A Fe1A N6A C17A -100.2(4) . . . . ?
N1A Fe1A N6A C17A -175.9(4) . . . . ?
K2 Fe1A N6A C17A -73.5(4) . . . . ?
O1A Fe1A N6A C16A -177.4(3) . . . . ?
N2A Fe1A N6A C16A -66.3(4) . . . . ?
N4A Fe1A N6A C16A 78.4(3) . . . . ?
N1A Fe1A N6A C16A 2.7(3) . . . . ?
K2 Fe1A N6A C16A 105.1(3) . . . . ?
O1A Fe1A N6A K2 77.52(12) . . . . ?
N2A Fe1A N6A K2 -171.42(13) . . . . ?
N4A Fe1A N6A K2 -26.70(13) . . . . ?
N1A Fe1A N6A K2 -102.39(12) . . . . ?
K2 Fe1A N6A K2 0.0 . . . . ?
C16A N6A C17A O4A 7.4(7) . . . . ?
Fe1A N6A C17A O4A -174.0(3) . . . . ?
K2 N6A C17A O4A 109.7(5) . . . . ?
C16A N6A C17A N7A -166.0(4) . . . . ?
Fe1A N6A C17A N7A 12.6(6) . . . . ?
K2 N6A C17A N7A -63.8(4) . . . . ?
C16A N6A C17A K2 -102.2(3) . . . . ?
Fe1A N6A C17A K2 76.3(3) . . . . ?
K2 N6A C17A K2 0.0 . . . . ?
N6A C17A O4A K4 49.9(66) . . . 1_545 ?
N7A C17A O4A K4 -136.9(61) . . . 1_545 ?
K2 C17A O4A K4 138.0(62) . . . 1_545 ?
O4A C17A N7A C18A 29.1(8) . . . . ?
N6A C17A N7A C18A -156.9(5) . . . . ?
K2 C17A N7A C18A 139.2(6) . . . . ?
O4A C17A N7A K2 -110.0(4) . . . . ?
N6A C17A N7A K2 63.9(4) . . . . ?
K2 C17A N7A K2 0.0 . . . . ?
C17A N7A C18A C19A 56.2(8) . . . . ?
K2 N7A C18A C19A 169.0(4) . . . . ?
C17A N7A C18A C20A 175.4(6) . . . . ?
K2 N7A C18A C20A -71.8(7) . . . . ?
C17A N7A C18A C21A -64.3(8) . . . . ?
K2 N7A C18A C21A 48.5(7) . . . . ?
O1B Fe1B N1B C8B 87.4(74) . . . . ?
N2B Fe1B N1B C8B -103.8(3) . . . . ?
N4B Fe1B N1B C8B 25.8(3) . . . . ?
N6B Fe1B N1B C8B 134.4(3) . . . . ?
K1 Fe1B N1B C8B 81.8(3) . . . . ?
O1B Fe1B N1B C1B -153.1(73) . . . . ?
N2B Fe1B N1B C1B 15.7(3) . . . . ?
N4B Fe1B N1B C1B 145.3(3) . . . . ?
N6B Fe1B N1B C1B -106.1(3) . . . . ?
K1 Fe1B N1B C1B -158.7(3) . . . . ?
O1B Fe1B N1B C15B -33.4(75) . . . . ?
N2B Fe1B N1B C15B 135.5(3) . . . . ?
N4B Fe1B N1B C15B -94.9(3) . . . . ?
N6B Fe1B N1B C15B 13.7(3) . . . . ?
K1 Fe1B N1B C15B -38.9(3) . . . . ?
C8B N1B C1B C2B 75.6(5) . . . . ?
C15B N1B C1B C2B -155.5(4) . . . . ?
Fe1B N1B C1B C2B -38.5(4) . . . . ?
N1B C1B C2B N2B 49.1(5) . . . . ?
C1B C2B N2B C3B 152.9(4) . . . . ?
C1B C2B N2B Fe1B -33.9(4) . . . . ?
O1B Fe1B N2B C3B 1.6(4) . . . . ?
N4B Fe1B N2B C3B 112.9(4) . . . . ?
N6B Fe1B N2B C3B -106.4(4) . . . . ?
N1B Fe1B N2B C3B -178.2(4) . . . . ?
K1 Fe1B N2B C3B -129.7(7) . . . . ?
O1B Fe1B N2B C2B -170.0(3) . . . . ?
N4B Fe1B N2B C2B -58.7(3) . . . . ?
N6B Fe1B N2B C2B 82.0(3) . . . . ?
N1B Fe1B N2B C2B 10.2(3) . . . . ?
K1 Fe1B N2B C2B 58.7(9) . . . . ?
C2B N2B C3B O2B -2.9(7) . . . . ?
Fe1B N2B C3B O2B -174.4(4) . . . . ?
C2B N2B C3B N3B -179.5(5) . . . . ?
Fe1B N2B C3B N3B 8.9(7) . . . . ?
N2B C3B O2B K4 15.8(11) . . . . ?
N3B C3B O2B K4 -167.6(5) . . . . ?
O2B C3B N3B C4B -7.0(10) . . . . ?
N2B C3B N3B C4B 169.9(6) . . . . ?
C3B N3B C4B C7B 178.4(7) . . . . ?
C3B N3B C4B C5B -62.6(10) . . . . ?
C3B N3B C4B C6B 58.9(9) . . . . ?
C1B N1B C8B C9B -160.4(4) . . . . ?
C15B N1B C8B C9B 71.4(4) . . . . ?
Fe1B N1B C8B C9B -45.4(4) . . . . ?
N1B C8B C9B N4B 45.5(5) . . . . ?
C8B C9B N4B C10B 165.2(4) . . . . ?
C8B C9B N4B Fe1B -20.4(4) . . . . ?
C8B C9B N4B K1 -113.5(3) . . . . ?
O1B Fe1B N4B C10B -8.8(4) . . . . ?
N2B Fe1B N4B C10B -120.2(4) . . . . ?
N6B Fe1B N4B C10B 95.1(4) . . . . ?
N1B Fe1B N4B C10B 170.3(4) . . . . ?
K1 Fe1B N4B C10B 67.6(4) . . . . ?
O1B Fe1B N4B C9B 178.0(3) . . . . ?
N2B Fe1B N4B C9B 66.6(3) . . . . ?
N6B Fe1B N4B C9B -78.1(3) . . . . ?
N1B Fe1B N4B C9B -2.9(3) . . . . ?
K1 Fe1B N4B C9B -105.6(3) . . . . ?
O1B Fe1B N4B K1 -76.37(12) . . . . ?
N2B Fe1B N4B K1 172.22(13) . . . . ?
N6B Fe1B N4B K1 27.52(13) . . . . ?
N1B Fe1B N4B K1 102.71(12) . . . . ?
K1 Fe1B N4B K1 0.0 . . . . ?
C9B N4B C10B O3B -5.1(6) . . . . ?
Fe1B N4B C10B O3B -178.4(3) . . . . ?
K1 N4B C10B O3B -106.5(5) . . . . ?
C9B N4B C10B N5B 168.3(4) . . . . ?
Fe1B N4B C10B N5B -5.0(6) . . . . ?
K1 N4B C10B N5B 66.9(4) . . . . ?
C9B N4B C10B K1 101.4(3) . . . . ?
Fe1B N4B C10B K1 -71.9(3) . . . . ?
K1 N4B C10B K1 0.0 . . . . ?
N4B C10B O3B K3 -68.6(23) . . . . ?
N5B C10B O3B K3 118.4(20) . . . . ?
K1 C10B O3B K3 -158.4(20) . . . . ?
O3B C10B N5B C11B -21.7(8) . . . . ?
N4B C10B N5B C11B 164.5(5) . . . . ?
K1 C10B N5B C11B -126.3(5) . . . . ?
O3B C10B N5B K1 104.7(4) . . . . ?
N4B C10B N5B K1 -69.1(4) . . . . ?
K1 C10B N5B K1 0.0 . . . . ?
C10B N5B C11B C12B -50.4(8) . . . . ?
K1 N5B C11B C12B -152.6(5) . . . . ?
C10B N5B C11B C14B -171.1(5) . . . . ?
K1 N5B C11B C14B 86.7(6) . . . . ?
C10B N5B C11B C13B 70.6(7) . . . . ?
K1 N5B C11B C13B -31.6(7) . . . . ?
C8B N1B C15B C16B -153.0(4) . . . . ?
C1B N1B C15B C16B 78.3(4) . . . . ?
Fe1B N1B C15B C16B -37.9(4) . . . . ?
N1B C15B C16B N6B 50.9(5) . . . . ?
C15B C16B N6B C17B 160.8(4) . . . . ?
C15B C16B N6B Fe1B -38.1(4) . . . . ?
C15B C16B N6B K1 62.4(4) . . . . ?
O1B Fe1B N6B C17B -9.5(4) . . . . ?
N2B Fe1B N6B C17B 98.7(4) . . . . ?
N4B Fe1B N6B C17B -113.5(4) . . . . ?
N1B Fe1B N6B C17B 171.2(4) . . . . ?
K1 Fe1B N6B C17B -84.9(4) . . . . ?
O1B Fe1B N6B C16B -167.1(3) . . . . ?
N2B Fe1B N6B C16B -58.9(3) . . . . ?
N4B Fe1B N6B C16B 88.9(3) . . . . ?
N1B Fe1B N6B C16B 13.7(3) . . . . ?
K1 Fe1B N6B C16B 117.6(3) . . . . ?
O1B Fe1B N6B K1 75.37(12) . . . . ?
N2B Fe1B N6B K1 -176.42(12) . . . . ?
N4B Fe1B N6B K1 -28.66(14) . . . . ?
N1B Fe1B N6B K1 -103.87(12) . . . . ?
K1 Fe1B N6B K1 0.0 . . . . ?
C16B N6B C17B O4B 3.7(6) . . . . ?
Fe1B N6B C17B O4B -153.7(3) . . . . ?
K1 N6B C17B O4B 120.5(4) . . . . ?
C16B N6B C17B N7B -172.4(4) . . . . ?
Fe1B N6B C17B N7B 30.2(5) . . . . ?
K1 N6B C17B N7B -55.6(3) . . . . ?
C16B N6B C17B K1 -116.7(3) . . . . ?
Fe1B N6B C17B K1 85.8(3) . . . . ?
K1 N6B C17B K1 0.000(2) . . . . ?
N6B C17B O4B K3 -19.8(11) . . . 1_565 ?
N7B C17B O4B K3 156.1(6) . . . 1_565 ?
K1 C17B O4B K3 68.4(9) . . . 1_565 ?
O4B C17B N7B C18B 19.4(6) . . . . ?
N6B C17B N7B C18B -164.2(4) . . . . ?
K1 C17B N7B C18B 141.6(4) . . . . ?
O4B C17B N7B K1 -122.2(4) . . . . ?
N6B C17B N7B K1 54.2(3) . . . . ?
K1 C17B N7B K1 0.000(2) . . . . ?
C17B N7B C18B C19B -179.8(4) . . . . ?
K1 N7B C18B C19B -61.8(6) . . . . ?
C17B N7B C18B C21B 61.1(6) . . . . ?
K1 N7B C18B C21B 179.1(3) . . . . ?
C17B N7B C18B C20B -62.3(6) . . . . ?
K1 N7B C18B C20B 55.7(5) . . . . ?
C17B N6B K1 O1H -24.6(3) . . . . ?
C16B N6B K1 O1H 90.5(3) . . . . ?
Fe1B N6B K1 O1H -153.98(15) . . . . ?
C17B N6B K1 O1G' -122.9(2) . . . . ?
C16B N6B K1 O1G' -7.9(3) . . . . ?
Fe1B N6B K1 O1G' 107.66(14) . . . . ?
C17B N6B K1 O1G -122.9(2) . . . . ?
C16B N6B K1 O1G -7.9(3) . . . . ?
Fe1B N6B K1 O1G 107.66(14) . . . . ?
C17B N6B K1 N5B 111.8(2) . . . . ?
C16B N6B K1 N5B -133.1(3) . . . . ?
Fe1B N6B K1 N5B -17.62(12) . . . . ?
C17B N6B K1 N7B 29.9(2) . . . . ?
C16B N6B K1 N7B 145.0(3) . . . . ?
Fe1B N6B K1 N7B -99.5(2) . . . . ?
C17B N6B K1 C10B 138.7(2) . . . . ?
C16B N6B K1 C10B -106.3(3) . . . . ?
Fe1B N6B K1 C10B 9.23(13) . . . . ?
C17B N6B K1 N4B 149.5(3) . . . . ?
C16B N6B K1 N4B -95.4(3) . . . . ?
Fe1B N6B K1 N4B 20.12(10) . . . . ?
C17B N6B K1 C17B 0.000(4) . . . . ?
C16B N6B K1 C17B 115.1(4) . . . . ?
Fe1B N6B K1 C17B -129.4(3) . . . . ?
C17B N6B K1 C1G -120.0(4) . . . . ?
C16B N6B K1 C1G -5.0(4) . . . . ?
Fe1B N6B K1 C1G 110.5(3) . . . . ?
C17B N6B K1 Fe1B 129.4(3) . . . . ?
C16B N6B K1 Fe1B -115.5(3) . . . . ?
Fe1B N6B K1 Fe1B 0.0 . . . . ?
C10B N5B K1 O1H -131.7(3) . . . . ?
C11B N5B K1 O1H -6.3(4) . . . . ?
C10B N5B K1 O1G' -22.0(3) . . . . ?
C11B N5B K1 O1G' 103.4(4) . . . . ?
C10B N5B K1 O1G -22.0(3) . . . . ?
C11B N5B K1 O1G 103.4(4) . . . . ?
C10B N5B K1 N6B 86.0(3) . . . . ?
C11B N5B K1 N6B -148.6(4) . . . . ?
C10B N5B K1 N7B 131.2(3) . . . . ?
C11B N5B K1 N7B -103.4(4) . . . . ?
C10B N5B K1 C10B 0.0 . . . . ?
C11B N5B K1 C10B 125.4(5) . . . . ?
C10B N5B K1 N4B 32.0(2) . . . . ?
C11B N5B K1 N4B 157.4(4) . . . . ?
C10B N5B K1 C17B 110.0(3) . . . . ?
C11B N5B K1 C17B -124.6(4) . . . . ?
C10B N5B K1 C1G -43.4(4) . . . . ?
C11B N5B K1 C1G 82.0(5) . . . . ?
C10B N5B K1 Fe1B 74.0(2) . . . . ?
C11B N5B K1 Fe1B -160.6(4) . . . . ?
C17B N7B K1 O1H 112.4(3) . . . . ?
C18B N7B K1 O1H -19.8(4) . . . . ?
C17B N7B K1 O1G' 15.9(3) . . . . ?
C18B N7B K1 O1G' -116.3(4) . . . . ?
C17B N7B K1 O1G 15.9(3) . . . . ?
C18B N7B K1 O1G -116.3(4) . . . . ?
C17B N7B K1 N6B -28.5(2) . . . . ?
C18B N7B K1 N6B -160.7(4) . . . . ?
C17B N7B K1 N5B -127.8(2) . . . . ?
C18B N7B K1 N5B 100.0(4) . . . . ?
C17B N7B K1 C10B -107.1(3) . . . . ?
C18B N7B K1 C10B 120.7(4) . . . . ?
C17B N7B K1 N4B -83.2(2) . . . . ?
C18B N7B K1 N4B 144.6(4) . . . . ?
C17B N7B K1 C17B 0.000(4) . . . . ?
C18B N7B K1 C17B -132.2(5) . . . . ?
C17B N7B K1 C1G 41.8(7) . . . . ?
C18B N7B K1 C1G -90.4(7) . . . . ?
C17B N7B K1 Fe1B -71.0(2) . . . . ?
C18B N7B K1 Fe1B 156.9(4) . . . . ?
O3B C10B K1 O1H -50.4(4) . . . . ?
N4B C10B K1 O1H -174.1(2) . . . . ?
N5B C10B K1 O1H 66.0(3) . . . . ?
O3B C10B K1 O1G' 45.2(3) . . . . ?
N4B C10B K1 O1G' -78.6(3) . . . . ?
N5B C10B K1 O1G' 161.5(3) . . . . ?
O3B C10B K1 O1G 45.2(3) . . . . ?
N4B C10B K1 O1G -78.6(3) . . . . ?
N5B C10B K1 O1G 161.5(3) . . . . ?
O3B C10B K1 N6B 147.9(3) . . . . ?
N4B C10B K1 N6B 24.1(3) . . . . ?
N5B C10B K1 N6B -95.8(3) . . . . ?
O3B C10B K1 N5B -116.3(4) . . . . ?
N4B C10B K1 N5B 119.9(4) . . . . ?
N5B C10B K1 N5B 0.0 . . . . ?
O3B C10B K1 N7B -167.5(3) . . . . ?
N4B C10B K1 N7B 68.7(3) . . . . ?
N5B C10B K1 N7B -51.2(3) . . . . ?
O3B C10B K1 N4B 123.8(5) . . . . ?
N4B C10B K1 N4B 0.000(1) . . . . ?
N5B C10B K1 N4B -119.9(4) . . . . ?
O3B C10B K1 C17B 165.4(3) . . . . ?
N4B C10B K1 C17B 41.6(3) . . . . ?
N5B C10B K1 C17B -78.3(3) . . . . ?
O3B C10B K1 C1G 26.3(4) . . . . ?
N4B C10B K1 C1G -97.5(4) . . . . ?
N5B C10B K1 C1G 142.6(4) . . . . ?
O3B C10B K1 Fe1B 154.4(4) . . . . ?
N4B C10B K1 Fe1B 30.7(2) . . . . ?
N5B C10B K1 Fe1B -89.2(3) . . . . ?
C10B N4B K1 O1H 12.4(5) . . . . ?
C9B N4B K1 O1H -98.6(4) . . . . ?
Fe1B N4B K1 O1H 146.2(4) . . . . ?
C10B N4B K1 O1G' 103.6(3) . . . . ?
C9B N4B K1 O1G' -7.4(3) . . . . ?
Fe1B N4B K1 O1G' -122.60(15) . . . . ?
C10B N4B K1 O1G 103.6(3) . . . . ?
C9B N4B K1 O1G -7.4(3) . . . . ?
Fe1B N4B K1 O1G -122.60(15) . . . . ?
C10B N4B K1 N6B -154.2(3) . . . . ?
C9B N4B K1 N6B 94.8(3) . . . . ?
Fe1B N4B K1 N6B -20.34(10) . . . . ?
C10B N4B K1 N5B -33.6(3) . . . . ?
C9B N4B K1 N5B -144.6(3) . . . . ?
Fe1B N4B K1 N5B 100.2(2) . . . . ?
C10B N4B K1 N7B -115.5(3) . . . . ?
C9B N4B K1 N7B 133.5(2) . . . . ?
Fe1B N4B K1 N7B 18.30(12) . . . . ?
C10B N4B K1 C10B 0.000(1) . . . . ?
C9B N4B K1 C10B -111.0(4) . . . . ?
Fe1B N4B K1 C10B 133.8(3) . . . . ?
C10B N4B K1 C17B -141.7(3) . . . . ?
C9B N4B K1 C17B 107.3(3) . . . . ?
Fe1B N4B K1 C17B -7.88(13) . . . . ?
C10B N4B K1 C1G 86.9(4) . . . . ?
C9B N4B K1 C1G -24.1(4) . . . . ?
Fe1B N4B K1 C1G -139.3(3) . . . . ?
C10B N4B K1 Fe1B -133.8(3) . . . . ?
C9B N4B K1 Fe1B 115.2(3) . . . . ?
Fe1B N4B K1 Fe1B 0.000(1) . . . . ?
O4B C17B K1 O1H 41.1(4) . . . . ?
N6B C17B K1 O1H 160.6(2) . . . . ?
N7B C17B K1 O1H -72.9(3) . . . . ?
O4B C17B K1 O1G' -54.9(4) . . . . ?
N6B C17B K1 O1G' 64.5(3) . . . . ?
N7B C17B K1 O1G' -168.9(2) . . . . ?
O4B C17B K1 O1G -54.9(4) . . . . ?
N6B C17B K1 O1G 64.5(3) . . . . ?
N7B C17B K1 O1G -168.9(2) . . . . ?
O4B C17B K1 N6B -119.5(5) . . . . ?
N6B C17B K1 N6B 0.000(4) . . . . ?
N7B C17B K1 N6B 126.5(4) . . . . ?
O4B C17B K1 N5B 168.4(3) . . . . ?
N6B C17B K1 N5B -72.2(2) . . . . ?
N7B C17B K1 N5B 54.4(3) . . . . ?
O4B C17B K1 N7B 114.0(5) . . . . ?
N6B C17B K1 N7B -126.5(4) . . . . ?
N7B C17B K1 N7B 0.000(4) . . . . ?
O4B C17B K1 C10B -164.5(3) . . . . ?
N6B C17B K1 C10B -45.0(3) . . . . ?
N7B C17B K1 C10B 81.5(3) . . . . ?
O4B C17B K1 N4B -147.8(4) . . . . ?
N6B C17B K1 N4B -28.3(2) . . . . ?
N7B C17B K1 N4B 98.2(2) . . . . ?
O4B C17B K1 C1G -42.5(5) . . . . ?
N6B C17B K1 C1G 77.0(4) . . . . ?
N7B C17B K1 C1G -156.5(4) . . . . ?
O4B C17B K1 Fe1B -153.4(4) . . . . ?
N6B C17B K1 Fe1B -33.9(2) . . . . ?
N7B C17B K1 Fe1B 92.6(2) . . . . ?
O1B Fe1B K1 O1H -44.0(3) . . . . ?
N2B Fe1B K1 O1H 88.1(8) . . . . ?
N4B Fe1B K1 O1H -150.1(3) . . . . ?
N6B Fe1B K1 O1H 62.9(3) . . . . ?
N1B Fe1B K1 O1H 135.9(3) . . . . ?
O1B Fe1B K1 O1G' 169.97(15) . . . . ?
N2B Fe1B K1 O1G' -58.0(8) . . . . ?
N4B Fe1B K1 O1G' 63.8(2) . . . . ?
N6B Fe1B K1 O1G' -83.1(2) . . . . ?
N1B Fe1B K1 O1G' -10.13(15) . . . . ?
O1B Fe1B K1 O1G 169.97(15) . . . . ?
N2B Fe1B K1 O1G -58.0(8) . . . . ?
N4B Fe1B K1 O1G 63.8(2) . . . . ?
N6B Fe1B K1 O1G -83.1(2) . . . . ?
N1B Fe1B K1 O1G -10.13(15) . . . . ?
O1B Fe1B K1 N6B -106.89(14) . . . . ?
N2B Fe1B K1 N6B 25.1(8) . . . . ?
N4B Fe1B K1 N6B 146.9(2) . . . . ?
N6B Fe1B K1 N6B 0.0 . . . . ?
N1B Fe1B K1 N6B 73.00(14) . . . . ?
O1B Fe1B K1 N5B 52.78(13) . . . . ?
N2B Fe1B K1 N5B -175.2(8) . . . . ?
N4B Fe1B K1 N5B -53.38(15) . . . . ?
N6B Fe1B K1 N5B 159.67(14) . . . . ?
N1B Fe1B K1 N5B -127.32(13) . . . . ?
O1B Fe1B K1 N7B -52.81(12) . . . . ?
N2B Fe1B K1 N7B 79.2(8) . . . . ?
N4B Fe1B K1 N7B -158.97(14) . . . . ?
N6B Fe1B K1 N7B 54.08(13) . . . . ?
N1B Fe1B K1 N7B 127.09(12) . . . . ?
O1B Fe1B K1 C10B 84.17(14) . . . . ?
N2B Fe1B K1 C10B -143.8(8) . . . . ?
N4B Fe1B K1 C10B -22.0(2) . . . . ?
N6B Fe1B K1 C10B -168.9(2) . . . . ?
N1B Fe1B K1 C10B -95.93(14) . . . . ?
O1B Fe1B K1 N4B 106.16(15) . . . . ?
N2B Fe1B K1 N4B -121.8(8) . . . . ?
N4B Fe1B K1 N4B 0.000(1) . . . . ?
N6B Fe1B K1 N4B -146.9(2) . . . . ?
N1B Fe1B K1 N4B -73.94(15) . . . . ?
O1B Fe1B K1 C17B -83.41(13) . . . . ?
N2B Fe1B K1 C17B 48.6(8) . . . . ?
N4B Fe1B K1 C17B 170.4(2) . . . . ?
N6B Fe1B K1 C17B 23.49(14) . . . . ?
N1B Fe1B K1 C17B 96.49(13) . . . . ?
O1B Fe1B K1 C1G 158.7(3) . . . . ?
N2B Fe1B K1 C1G -69.3(8) . . . . ?
N4B Fe1B K1 C1G 52.5(3) . . . . ?
N6B Fe1B K1 C1G -94.4(3) . . . . ?
N1B Fe1B K1 C1G -21.4(3) . . . . ?
C10A N4A K2 O1J' 15.1(4) . . . . ?
C9A N4A K2 O1J' -99.4(4) . . . . ?
Fe1A N4A K2 O1J' 145.7(3) . . . . ?
C10A N4A K2 O1K' 102.6(3) . . . . ?
C9A N4A K2 O1K' -11.8(3) . . . . ?
Fe1A N4A K2 O1K' -126.7(2) . . . . ?
C10A N4A K2 N5A -31.0(2) . . . . ?
C9A N4A K2 N5A -145.4(3) . . . . ?
Fe1A N4A K2 N5A 99.68(15) . . . . ?
C10A N4A K2 N6A -150.2(2) . . . . ?
C9A N4A K2 N6A 95.3(3) . . . . ?
Fe1A N4A K2 N6A -19.57(10) . . . . ?
C10A N4A K2 N7A -112.2(2) . . . . ?
C9A N4A K2 N7A 133.3(3) . . . . ?
Fe1A N4A K2 N7A 18.44(12) . . . . ?
C10A N4A K2 C17A -138.8(2) . . . . ?
C9A N4A K2 C17A 106.8(3) . . . . ?
Fe1A N4A K2 C17A -8.10(13) . . . . ?
C10A N4A K2 C10A 0.0 . . . . ?
C9A N4A K2 C10A -114.5(4) . . . . ?
Fe1A N4A K2 C10A 130.7(3) . . . . ?
C10A N4A K2 Fe1A -130.7(3) . . . . ?
C9A N4A K2 Fe1A 114.9(3) . . . . ?
Fe1A N4A K2 Fe1A 0.0 . . . . ?
C10A N5A K2 O1J' -125.5(3) . . . . ?
C11A N5A K2 O1J' 4.0(4) . . . . ?
C10A N5A K2 O1K' -28.2(3) . . . . ?
C11A N5A K2 O1K' 101.3(4) . . . . ?
C10A N5A K2 N4A 29.3(2) . . . . ?
C11A N5A K2 N4A 158.8(4) . . . . ?
C10A N5A K2 N6A 84.7(2) . . . . ?
C11A N5A K2 N6A -145.8(4) . . . . ?
C10A N5A K2 N7A 129.3(2) . . . . ?
C11A N5A K2 N7A -101.2(4) . . . . ?
C10A N5A K2 C17A 109.0(2) . . . . ?
C11A N5A K2 C17A -121.5(4) . . . . ?
C10A N5A K2 C10A 0.000(3) . . . . ?
C11A N5A K2 C10A 129.5(5) . . . . ?
C10A N5A K2 Fe1A 71.3(2) . . . . ?
C11A N5A K2 Fe1A -159.2(4) . . . . ?
C17A N6A K2 O1J' -13.6(4) . . . . ?
C16A N6A K2 O1J' 98.3(3) . . . . ?
Fe1A N6A K2 O1J' -146.6(2) . . . . ?
C17A N6A K2 O1K' -122.4(3) . . . . ?
C16A N6A K2 O1K' -10.6(3) . . . . ?
Fe1A N6A K2 O1K' 104.55(15) . . . . ?
C17A N6A K2 N4A 152.6(3) . . . . ?
C16A N6A K2 N4A -95.5(3) . . . . ?
Fe1A N6A K2 N4A 19.58(10) . . . . ?
C17A N6A K2 N5A 113.1(3) . . . . ?
C16A N6A K2 N5A -135.1(3) . . . . ?
Fe1A N6A K2 N5A -19.95(12) . . . . ?
C17A N6A K2 N7A 32.2(3) . . . . ?
C16A N6A K2 N7A 144.0(3) . . . . ?
Fe1A N6A K2 N7A -100.9(2) . . . . ?
C17A N6A K2 C17A 0.000(1) . . . . ?
C16A N6A K2 C17A 111.8(4) . . . . ?
Fe1A N6A K2 C17A -133.1(3) . . . . ?
C17A N6A K2 C10A 140.2(3) . . . . ?
C16A N6A K2 C10A -108.0(3) . . . . ?
Fe1A N6A K2 C10A 7.11(12) . . . . ?
C17A N6A K2 Fe1A 133.1(3) . . . . ?
C16A N6A K2 Fe1A -115.1(3) . . . . ?
Fe1A N6A K2 Fe1A 0.0 . . . . ?
C17A N7A K2 O1J' 122.5(3) . . . . ?
C18A N7A K2 O1J' -7.0(5) . . . . ?
C17A N7A K2 O1K' 14.3(4) . . . . ?
C18A N7A K2 O1K' -115.2(5) . . . . ?
C17A N7A K2 N4A -85.3(3) . . . . ?
C18A N7A K2 N4A 145.1(4) . . . . ?
C17A N7A K2 N5A -131.3(3) . . . . ?
C18A N7A K2 N5A 99.2(4) . . . . ?
C17A N7A K2 N6A -30.9(3) . . . . ?
C18A N7A K2 N6A -160.5(5) . . . . ?
C17A N7A K2 C17A 0.0 . . . . ?
C18A N7A K2 C17A -129.5(6) . . . . ?
C17A N7A K2 C10A -109.9(3) . . . . ?
C18A N7A K2 C10A 120.6(4) . . . . ?
C17A N7A K2 Fe1A -72.9(3) . . . . ?
C18A N7A K2 Fe1A 157.6(5) . . . . ?
O4A C17A K2 O1J' 48.2(4) . . . . ?
N6A C17A K2 O1J' 170.8(3) . . . . ?
N7A C17A K2 O1J' -67.0(3) . . . . ?
O4A C17A K2 O1K' -55.5(4) . . . . ?
N6A C17A K2 O1K' 67.2(3) . . . . ?
N7A C17A K2 O1K' -170.6(3) . . . . ?
O4A C17A K2 N4A -148.2(3) . . . . ?
N6A C17A K2 N4A -25.6(3) . . . . ?
N7A C17A K2 N4A 96.6(3) . . . . ?
O4A C17A K2 N5A 166.1(3) . . . . ?
N6A C17A K2 N5A -71.2(3) . . . . ?
N7A C17A K2 N5A 51.0(3) . . . . ?
O4A C17A K2 N6A -122.6(4) . . . . ?
N6A C17A K2 N6A 0.000(2) . . . . ?
N7A C17A K2 N6A 122.2(4) . . . . ?
O4A C17A K2 N7A 115.1(5) . . . . ?
N6A C17A K2 N7A -122.2(4) . . . . ?
N7A C17A K2 N7A 0.0 . . . . ?
O4A C17A K2 C10A -166.2(3) . . . . ?
N6A C17A K2 C10A -43.5(3) . . . . ?
N7A C17A K2 C10A 78.7(3) . . . . ?
O4A C17A K2 Fe1A -154.0(3) . . . . ?
N6A C17A K2 Fe1A -31.3(2) . . . . ?
N7A C17A K2 Fe1A 90.9(3) . . . . ?
O3A C10A K2 O1J' -48.7(4) . . . . ?
N4A C10A K2 O1J' -170.2(3) . . . . ?
N5A C10A K2 O1J' 64.8(3) . . . . ?
O3A C10A K2 O1K' 42.4(4) . . . . ?
N4A C10A K2 O1K' -79.1(3) . . . . ?
N5A C10A K2 O1K' 155.9(3) . . . . ?
O3A C10A K2 N4A 121.5(5) . . . . ?
N4A C10A K2 N4A 0.0 . . . . ?
N5A C10A K2 N4A -125.0(4) . . . . ?
O3A C10A K2 N5A -113.5(5) . . . . ?
N4A C10A K2 N5A 125.0(4) . . . . ?
N5A C10A K2 N5A 0.000(2) . . . . ?
O3A C10A K2 N6A 149.3(4) . . . . ?
N4A C10A K2 N6A 27.8(2) . . . . ?
N5A C10A K2 N6A -97.2(2) . . . . ?
O3A C10A K2 N7A -166.4(4) . . . . ?
N4A C10A K2 N7A 72.1(2) . . . . ?
N5A C10A K2 N7A -52.9(3) . . . . ?
O3A C10A K2 C17A 166.7(3) . . . . ?
N4A C10A K2 C17A 45.2(3) . . . . ?
N5A C10A K2 C17A -79.9(3) . . . . ?
O3A C10A K2 Fe1A 154.4(4) . . . . ?
N4A C10A K2 Fe1A 32.9(2) . . . . ?
N5A C10A K2 Fe1A -92.1(2) . . . . ?
O1A Fe1A K2 O1J' -3.6(4) . . . . ?
N2A Fe1A K2 O1J' -147.6(9) . . . . ?
N4A Fe1A K2 O1J' -109.8(4) . . . . ?
N6A Fe1A K2 O1J' 102.1(4) . . . . ?
N1A Fe1A K2 O1J' 176.3(4) . . . . ?
O1A Fe1A K2 O1K' 165.8(2) . . . . ?
N2A Fe1A K2 O1K' 21.9(9) . . . . ?
N4A Fe1A K2 O1K' 59.7(2) . . . . ?
N6A Fe1A K2 O1K' -88.5(2) . . . . ?
N1A Fe1A K2 O1K' -14.3(2) . . . . ?
O1A Fe1A K2 N4A 106.17(15) . . . . ?
N2A Fe1A K2 N4A -37.8(9) . . . . ?
N4A Fe1A K2 N4A 0.000(1) . . . . ?
N6A Fe1A K2 N4A -148.1(2) . . . . ?
N1A Fe1A K2 N4A -73.92(14) . . . . ?
O1A Fe1A K2 N5A 51.51(13) . . . . ?
N2A Fe1A K2 N5A -92.4(9) . . . . ?
N4A Fe1A K2 N5A -54.65(13) . . . . ?
N6A Fe1A K2 N5A 157.23(14) . . . . ?
N1A Fe1A K2 N5A -128.57(12) . . . . ?
O1A Fe1A K2 N6A -105.71(15) . . . . ?
N2A Fe1A K2 N6A 110.4(9) . . . . ?
N4A Fe1A K2 N6A 148.1(2) . . . . ?
N6A Fe1A K2 N6A 0.0 . . . . ?
N1A Fe1A K2 N6A 74.20(14) . . . . ?
O1A Fe1A K2 N7A -52.73(14) . . . . ?
N2A Fe1A K2 N7A 163.3(9) . . . . ?
N4A Fe1A K2 N7A -158.90(14) . . . . ?
N6A Fe1A K2 N7A 52.98(14) . . . . ?
N1A Fe1A K2 N7A 127.18(13) . . . . ?
O1A Fe1A K2 C17A -83.52(14) . . . . ?
N2A Fe1A K2 C17A 132.5(9) . . . . ?
N4A Fe1A K2 C17A 170.31(15) . . . . ?
N6A Fe1A K2 C17A 22.19(15) . . . . ?
N1A Fe1A K2 C17A 96.39(14) . . . . ?
O1A Fe1A K2 C10A 82.84(14) . . . . ?
N2A Fe1A K2 C10A -61.1(9) . . . . ?
N4A Fe1A K2 C10A -23.33(14) . . . . ?
N6A Fe1A K2 C10A -171.45(15) . . . . ?
N1A Fe1A K2 C10A -97.25(14) . . . . ?
C10B O3B K3 O2A 163.4(21) . . . 4_656 ?
C10B O3B K3 O4B -60.0(22) . . . 1_545 ?
C10B O3B K3 O1F 61.9(22) . . . . ?
C3B O2B K4 O4A -95.9(7) . . . 1_565 ?
C3B O2B K4 O3A 41.4(8) . . . . ?
C3B O2B K4 O1I 156.1(7) . . . . ?
C3B O2B K4 O1I' 156.1(7) . . . . ?
C10A O3A K4 O4A -138.5(10) . . . 1_565 ?
C10A O3A K4 O2B 84.4(10) . . . . ?
C10A O3A K4 O1I -20.0(10) . . . . ?
C10A O3A K4 O1I' -20.0(10) . . . . ?
O1D C1D N1D C3D -5.9(14) . . . . ?
C2D C1D N1D C3D 176.3(8) . . . . ?
O1D C1D N1D C4D 177.6(8) . . . . ?
C2D C1D N1D C4D -0.2(13) . . . . ?
O1E C1E N1E C3E 6.4(13) . . . . ?
C2E C1E N1E C3E -179.4(7) . . . . ?
O1E C1E N1E C4E -177.8(7) . . . . ?
C2E C1E N1E C4E -3.6(11) . . . . ?
O3B K3 O1F C1F 120.7(7) . . . . ?
O2A K3 O1F C1F 1.9(7) 4_656 . . . ?
O4B K3 O1F C1F -116.2(7) 1_545 . . . ?
K3 O1F C1F N1F -88.9(9) . . . . ?
K3 O1F C1F C2F 93.2(8) . . . . ?
O1F C1F N1F C3F 8.1(10) . . . . ?
C2F C1F N1F C3F -173.9(6) . . . . ?
O1F C1F N1F C4F -177.6(7) . . . . ?
C2F C1F N1F C4F 0.4(10) . . . . ?
O1H K1 O1G C1G 41.7(9) . . . . ?
O1G' K1 O1G C1G 0.0(1000) . . . . ?
N6B K1 O1G C1G 172.3(9) . . . . ?
N5B K1 O1G C1G -83.5(9) . . . . ?
N7B K1 O1G C1G 141.4(8) . . . . ?
C10B K1 O1G C1G -93.3(9) . . . . ?
N4B K1 O1G C1G -118.5(9) . . . . ?
C17B K1 O1G C1G 149.1(8) . . . . ?
C1G K1 O1G C1G 0.000(15) . . . . ?
Fe1B K1 O1G C1G -150.5(8) . . . . ?
K1 O1G C1G N1G -144.5(13) . . . . ?
K1 O1G C1G C2G 28.8(27) . . . . ?
K1 O1G C1G K1 0.000(7) . . . . ?
O1H K1 C1G O1G -136.4(9) . . . . ?
O1G' K1 C1G O1G 0.00(2) . . . . ?
O1G K1 C1G O1G 0.00(2) . . . . ?
N6B K1 C1G O1G -8.8(10) . . . . ?
N5B K1 C1G O1G 107.6(8) . . . . ?
N7B K1 C1G O1G -60.4(12) . . . . ?
C10B K1 C1G O1G 89.3(8) . . . . ?
N4B K1 C1G O1G 63.4(8) . . . . ?
C17B K1 C1G O1G -37.6(10) . . . . ?
Fe1B K1 C1G O1G 34.9(9) . . . . ?
O1H K1 C1G N1G -68.8(23) . . . . ?
O1G' K1 C1G N1G 67.6(21) . . . . ?
O1G K1 C1G N1G 67.6(21) . . . . ?
N6B K1 C1G N1G 58.8(24) . . . . ?
N5B K1 C1G N1G 175.2(22) . . . . ?
N7B K1 C1G N1G 7.2(27) . . . . ?
C10B K1 C1G N1G 156.9(23) . . . . ?
N4B K1 C1G N1G 131.0(23) . . . . ?
C17B K1 C1G N1G 30.0(24) . . . . ?
Fe1B K1 C1G N1G 102.5(23) . . . . ?
O1H K1 C1G C2G 64.9(18) . . . . ?
O1G' K1 C1G C2G -158.7(21) . . . . ?
O1G K1 C1G C2G -158.7(21) . . . . ?
N6B K1 C1G C2G -167.5(18) . . . . ?
N5B K1 C1G C2G -51.1(18) . . . . ?
N7B K1 C1G C2G 140.9(18) . . . . ?
C10B K1 C1G C2G -69.4(18) . . . . ?
N4B K1 C1G C2G -95.3(18) . . . . ?
C17B K1 C1G C2G 163.6(18) . . . . ?
Fe1B K1 C1G C2G -123.8(18) . . . . ?
O1G C1G N1G C4G 177.8(22) . . . . ?
C2G C1G N1G C4G 3.2(30) . . . . ?
K1 C1G N1G C4G 132.8(25) . . . . ?
O1G C1G N1G C3G -5.5(25) . . . . ?
C2G C1G N1G C3G 179.9(14) . . . . ?
K1 C1G N1G C3G -50.6(29) . . . . ?
O1H K1 O1G' C1G' 5.3(10) . . . . ?
O1G K1 O1G' C1G' 0.0(1000) . . . . ?
N6B K1 O1G' C1G' 135.8(10) . . . . ?
N5B K1 O1G' C1G' -119.9(10) . . . . ?
N7B K1 O1G' C1G' 105.0(10) . . . . ?
C10B K1 O1G' C1G' -129.7(10) . . . . ?
N4B K1 O1G' C1G' -154.9(10) . . . . ?
C17B K1 O1G' C1G' 112.7(10) . . . . ?
C1G K1 O1G' C1G' -36.4(11) . . . . ?
Fe1B K1 O1G' C1G' 173.1(10) . . . . ?
K1 O1G' C1G' N1G' 55.6(16) . . . . ?
K1 O1G' C1G' C2G' -116.1(23) . . . . ?
O1G' C1G' N1G' C4G' -173.7(17) . . . . ?
C2G' C1G' N1G' C4G' -0.5(25) . . . . ?
O1G' C1G' N1G' C3G' 4.7(20) . . . . ?
C2G' C1G' N1G' C3G' 177.9(13) . . . . ?
O1G' K1 O1H C1H 22.0(8) . . . . ?
O1G K1 O1H C1H 22.0(8) . . . . ?
N6B K1 O1H C1H -82.7(8) . . . . ?
N5B K1 O1H C1H 149.7(7) . . . . ?
N7B K1 O1H C1H -118.7(7) . . . . ?
C10B K1 O1H C1H 121.3(7) . . . . ?
N4B K1 O1H C1H 113.8(8) . . . . ?
C17B K1 O1H C1H -93.3(8) . . . . ?
C1G K1 O1H C1H 34.7(8) . . . . ?
Fe1B K1 O1H C1H -126.5(7) . . . . ?
K1 O1H C1H N1H 49.9(12) . . . . ?
K1 O1H C1H C2H -134.9(7) . . . . ?
O1H C1H N1H C4H -176.6(6) . . . . ?
C2H C1H N1H C4H 7.7(11) . . . . ?
O1H C1H N1H C3H -4.0(11) . . . . ?
C2H C1H N1H C3H -179.6(6) . . . . ?
O4A K4 O1I C1I -140.1(14) 1_565 . . . ?
O2B K4 O1I C1I -26.6(14) . . . . ?
O3A K4 O1I C1I 97.4(14) . . . . ?
O1I' K4 O1I C1I 0.0(1000) . . . . ?
K4 O1I C1I N1I 111.1(16) . . . . ?
K4 O1I C1I C2I -67.8(28) . . . . ?
O1I C1I N1I C4I 178.2(18) . . . . ?
C2I C1I N1I C4I -2.7(26) . . . . ?
O1I C1I N1I C3I -1.5(22) . . . . ?
C2I C1I N1I C3I 177.6(14) . . . . ?
O4A K4 O1I' C1I' -66.3(9) 1_565 . . . ?
O2B K4 O1I' C1I' 47.2(9) . . . . ?
O3A K4 O1I' C1I' 171.2(9) . . . . ?
O1I K4 O1I' C1I' 0.0(1000) . . . . ?
K4 O1I' C1I' N1I' -140.7(9) . . . . ?
K4 O1I' C1I' C2I' 32.9(20) . . . . ?
O1I' C1I' N1I' C4I' 178.4(18) . . . . ?
C2I' C1I' N1I' C4I' 3.8(24) . . . . ?
O1I' C1I' N1I' C3I' -0.2(20) . . . . ?
C2I' C1I' N1I' C3I' -174.7(12) . . . . ?
O1K' K2 O1J' C1J' 33.8(9) . . . . ?
N4A K2 O1J' C1J' 122.4(8) . . . . ?
N5A K2 O1J' C1J' 155.4(9) . . . . ?
N6A K2 O1J' C1J' -80.9(10) . . . . ?
N7A K2 O1J' C1J' -112.7(9) . . . . ?
C17A K2 O1J' C1J' -87.4(9) . . . . ?
C10A K2 O1J' C1J' 129.9(9) . . . . ?
Fe1A K2 O1J' C1J' -155.9(7) . . . . ?
K2 O1J' C1J' N1J' 44.6(15) . . . . ?
K2 O1J' C1J' C2J' -141.2(8) . . . . ?
O1J' C1J' N1J' C4J' -178.2(7) . . . . ?
C2J' C1J' N1J' C4J' 7.0(13) . . . . ?
O1J' C1J' N1J' C3J' -5.3(12) . . . . ?
C2J' C1J' N1J' C3J' 179.8(7) . . . . ?
O1J' K2 O1K' C1K' 10.2(9) . . . . ?
N4A K2 O1K' C1K' -135.3(9) . . . . ?
N5A K2 O1K' C1K' -97.5(9) . . . . ?
N6A K2 O1K' C1K' 155.4(9) . . . . ?
N7A K2 O1K' C1K' 123.6(9) . . . . ?
C17A K2 O1K' C1K' 130.8(9) . . . . ?
C10A K2 O1K' C1K' -110.1(9) . . . . ?
Fe1A K2 O1K' C1K' -166.3(9) . . . . ?
K2 O1K' C1K' N1K' 47.7(18) . . . . ?
K2 O1K' C1K' C2K' -121.1(9) . . . . ?
O1K' C1K' N1K' C4K' -178.9(11) . . . . ?
C2K' C1K' N1K' C4K' -8.3(18) . . . . ?
O1K' C1K' N1K' C3K' 12.0(17) . . . . ?
C2K' C1K' N1K' C3K' -177.3(7) . . . . ?
