#------------------------------------------------------------------------------
#$Date: 2019-05-08 01:30:27 +0300 (Wed, 08 May 2019) $
#$Revision: 214979 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/09/1550979.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_1550979
loop_
_publ_author_name
'Kiernicki, John J.'
'Shanahan, James P.'
'Zeller, Matthias'
'Szymczak, Nathaniel K.'
_publ_section_title
;
 Tuning ligand field strength with pendent Lewis acids: access to high
 spin iron hydrides
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC00561G
_journal_year                    2019
_chemical_formula_moiety
'C106 H146 B4 Fe N10 O4, 2(C16 H32 K O7), 2(C4 H8 O)'
_chemical_formula_sum            'C146 H226 B4 Fe K2 N10 O20'
_chemical_formula_weight         2618.64
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-12-10 deposited with the CCDC.    2019-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.1660(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   33.6410(7)
_cell_length_b                   16.3704(3)
_cell_length_c                   27.3584(6)
_cell_measurement_reflns_used    9866
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      74.5865
_cell_measurement_theta_min      4.9241
_cell_volume                     14830.2(5)
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2016)'
_computing_data_collection       'Apex3 v2016.9-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.37A (Bruker, 2016)'
_computing_structure_refinement
;  
SHELXL-2017/1 (Sheldrick, 2015, 2017), 
SHELXLE Rev859 (Hübschle et al., 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            39390
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.683
_diffrn_reflns_theta_min         5.572
_diffrn_source                   'I-mu-S microsource X-ray tube'
_exptl_absorpt_coefficient_mu    1.835
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.4418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_description       plate
_exptl_crystal_F_000             5664
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.130
_refine_diff_density_max         1.502
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1109
_refine_ls_number_reflns         14541
_refine_ls_number_restraints     1008
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0728
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1402P)²+15.7177P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2145
_refine_ls_wR_factor_ref         0.2176
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13474
_reflns_number_total             14541
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9sc00561g2.cif
_cod_data_source_block           JK337_0m
_cod_database_code               1550979
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.566
_shelx_estimated_absorpt_t_max   0.796
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.000000 0.64759(3) 0.250000 0.02411(14) Uani 1 2 d S T P . .
K1 K 0.31533(2) 0.46844(4) 0.34842(2) 0.05231(18) Uani 1 1 d . . . . .
O3 O 0.28225(7) 0.57975(15) 0.27341(8) 0.0583(5) Uani 1 1 d . . . . .
O4 O 0.34057(6) 0.63083(11) 0.35451(7) 0.0485(4) Uani 1 1 d . . . . .
O5 O 0.36393(7) 0.52051(12) 0.43305(7) 0.0506(5) Uani 1 1 d . . . . .
O6 O 0.37175(9) 0.36000(13) 0.40510(10) 0.0712(7) Uani 1 1 d . . . . .
O7 O 0.31495(9) 0.30145(15) 0.32574(11) 0.0740(7) Uani 1 1 d . . . . .
O8 O 0.27555(7) 0.41263(16) 0.25664(9) 0.0641(6) Uani 1 1 d . . . . .
N1 N -0.01348(5) 0.64576(10) 0.17026(7) 0.0271(4) Uani 1 1 d . . . . .
N2 N -0.04465(6) 0.54617(12) 0.22869(7) 0.0326(4) Uani 1 1 d . . . . .
N3 N -0.05905(7) 0.48136(13) 0.25098(8) 0.0446(5) Uani 1 1 d . . . . .
N4 N 0.03539(5) 0.74963(11) 0.22344(6) 0.0278(4) Uani 1 1 d . . . . .
N5 N 0.05524(5) 0.81660(11) 0.24352(7) 0.0303(4) Uani 1 1 d . . . . .
C1 C -0.03688(7) 0.58646(14) 0.14638(8) 0.0318(4) Uani 1 1 d . . . . .
C2 C -0.04510(7) 0.58175(15) 0.09495(9) 0.0375(5) Uani 1 1 d . . . . .
H2 H -0.061684 0.539401 0.078668 0.045 Uiso 1 1 calc R U . . .
C3 C -0.02860(8) 0.64009(16) 0.06794(9) 0.0386(5) Uani 1 1 d . . . . .
H3 H -0.033857 0.638199 0.032683 0.046 Uiso 1 1 calc R U . . .
C4 C -0.00451(7) 0.70102(15) 0.09217(8) 0.0354(5) Uani 1 1 d . . . . .
H4 H 0.007227 0.741058 0.073972 0.042 Uiso 1 1 calc R U . . .
C5 C 0.00223(6) 0.70263(13) 0.14365(8) 0.0284(4) Uani 1 1 d . . . . .
C6 C -0.05144(8) 0.52862(15) 0.17992(9) 0.0379(5) Uani 1 1 d . . . . .
C7 C -0.0713(7) 0.4576(9) 0.1730(6) 0.056(3) Uani 0.596(18) 1 d D U P A 1
H7 H -0.080028 0.432275 0.141741 0.067 Uiso 0.596(18) 1 calc R U P A 1
C8 C -0.0773(5) 0.4265(7) 0.2180(5) 0.057(2) Uani 0.596(18) 1 d D U P A 1
C9 C -0.0983(4) 0.3475(6) 0.2293(3) 0.073(2) Uani 0.596(18) 1 d D U P A 1
C10 C -0.1142(5) 0.3047(8) 0.1781(4) 0.100(4) Uani 0.596(18) 1 d D U P A 1
H10A H -0.133689 0.340465 0.157507 0.150 Uiso 0.596(18) 1 calc R U P A 1
H10B H -0.127363 0.253031 0.183898 0.150 Uiso 0.596(18) 1 calc R U P A 1
H10C H -0.091465 0.293834 0.161065 0.150 Uiso 0.596(18) 1 calc R U P A 1
C11 C -0.1342(4) 0.3661(8) 0.2545(4) 0.085(3) Uani 0.596(18) 1 d D U P A 1
H11A H -0.152574 0.403650 0.233677 0.128 Uiso 0.596(18) 1 calc R U P A 1
H11B H -0.124554 0.391399 0.286852 0.128 Uiso 0.596(18) 1 calc R U P A 1
H11C H -0.148422 0.315260 0.259055 0.128 Uiso 0.596(18) 1 calc R U P A 1
C12 C -0.0680(5) 0.2908(6) 0.2606(5) 0.090(3) Uani 0.596(18) 1 d D U P A 1
H12A H -0.046921 0.275546 0.241680 0.135 Uiso 0.596(18) 1 calc R U P A 1
H12B H -0.081879 0.241478 0.268963 0.135 Uiso 0.596(18) 1 calc R U P A 1
H12C H -0.055679 0.318866 0.291135 0.135 Uiso 0.596(18) 1 calc R U P A 1
C7B C -0.0676(10) 0.4468(13) 0.1682(8) 0.053(3) Uani 0.404(18) 1 d D U P A 2
H7B H -0.074317 0.420227 0.136926 0.063 Uiso 0.404(18) 1 calc R U P A 2
C8B C -0.0704(7) 0.4186(10) 0.2150(8) 0.062(3) Uani 0.404(18) 1 d D U P A 2
C9B C -0.0814(5) 0.3329(9) 0.2307(5) 0.075(3) Uani 0.404(18) 1 d D U P A 2
C10B C -0.0915(7) 0.2840(9) 0.1810(5) 0.095(4) Uani 0.404(18) 1 d D U P A 2
H10D H -0.110538 0.315335 0.156911 0.142 Uiso 0.404(18) 1 calc R U P A 2
H10E H -0.103639 0.231416 0.187227 0.142 Uiso 0.404(18) 1 calc R U P A 2
H10F H -0.066641 0.274505 0.167841 0.142 Uiso 0.404(18) 1 calc R U P A 2
C11B C -0.1187(6) 0.3345(12) 0.2548(7) 0.093(4) Uani 0.404(18) 1 d D U P A 2
H11D H -0.140734 0.361922 0.232606 0.139 Uiso 0.404(18) 1 calc R U P A 2
H11E H -0.112684 0.364210 0.286309 0.139 Uiso 0.404(18) 1 calc R U P A 2
H11F H -0.126728 0.278441 0.260926 0.139 Uiso 0.404(18) 1 calc R U P A 2
C12B C -0.0473(6) 0.2902(9) 0.2649(7) 0.092(4) Uani 0.404(18) 1 d D U P A 2
H12D H -0.024493 0.282099 0.247499 0.138 Uiso 0.404(18) 1 calc R U P A 2
H12E H -0.056662 0.237082 0.274870 0.138 Uiso 0.404(18) 1 calc R U P A 2
H12F H -0.038566 0.323835 0.294523 0.138 Uiso 0.404(18) 1 calc R U P A 2
C13 C -0.05772(8) 0.48487(16) 0.30485(9) 0.0427(6) Uani 1 1 d . . . . .
H13A H -0.029611 0.495744 0.321410 0.051 Uiso 1 1 calc R U . . .
H13B H -0.065684 0.430972 0.316407 0.051 Uiso 1 1 calc R U . . .
C14 C -0.08509(8) 0.54985(16) 0.32038(9) 0.0401(5) Uani 1 1 d . . . . .
H14A H -0.113286 0.539340 0.303984 0.048 Uiso 1 1 calc R U . . .
H14B H -0.077063 0.604060 0.309357 0.048 Uiso 1 1 calc R U . . .
C15 C -0.08280(8) 0.55062(15) 0.37707(9) 0.0379(5) Uani 1 1 d . . . . .
H15A H -0.095265 0.601925 0.386169 0.045 Uiso 1 1 calc R U . . .
H15B H -0.053971 0.551880 0.392902 0.045 Uiso 1 1 calc R U . . .
B1 B -0.10449(8) 0.47384(17) 0.40077(10) 0.0367(6) Uani 1 1 d . . . . .
C16 C -0.10275(7) 0.47920(15) 0.46093(9) 0.0382(5) Uani 1 1 d . . . . .
H16 H -0.073775 0.483171 0.477238 0.046 Uiso 1 1 calc R U . . .
C17 C -0.12468(8) 0.55734(17) 0.47382(11) 0.0470(6) Uani 1 1 d . . . . .
H17A H -0.124880 0.557513 0.509962 0.056 Uiso 1 1 calc R U . . .
H17B H -0.108950 0.605470 0.466390 0.056 Uiso 1 1 calc R U . . .
C18 C -0.16836(9) 0.56682(19) 0.44613(13) 0.0550(7) Uani 1 1 d . . . . .
H18A H -0.186099 0.531905 0.462571 0.066 Uiso 1 1 calc R U . . .
H18B H -0.176854 0.624194 0.449301 0.066 Uiso 1 1 calc R U . . .
C19 C -0.17485(9) 0.54474(19) 0.39121(13) 0.0555(7) Uani 1 1 d . . . . .
H19A H -0.165984 0.591451 0.372806 0.067 Uiso 1 1 calc R U . . .
H19B H -0.204162 0.537306 0.379303 0.067 Uiso 1 1 calc R U . . .
C20 C -0.15300(8) 0.46816(17) 0.37819(10) 0.0440(6) Uani 1 1 d . . . . .
H20 H -0.156223 0.465098 0.341191 0.053 Uiso 1 1 calc R U . . .
C21 C -0.17015(8) 0.38902(18) 0.39644(10) 0.0465(6) Uani 1 1 d . . . . .
H21A H -0.199609 0.387712 0.383949 0.056 Uiso 1 1 calc R U . . .
H21B H -0.158052 0.342050 0.381594 0.056 Uiso 1 1 calc R U . . .
C22 C -0.16292(8) 0.37775(17) 0.45288(10) 0.0430(6) Uani 1 1 d . . . . .
H22A H -0.182726 0.411520 0.466646 0.052 Uiso 1 1 calc R U . . .
H22B H -0.168110 0.319914 0.460259 0.052 Uiso 1 1 calc R U . . .
C23 C -0.12047(8) 0.40041(16) 0.47941(9) 0.0403(5) Uani 1 1 d . . . . .
H23A H -0.102068 0.354524 0.475702 0.048 Uiso 1 1 calc R U . . .
H23B H -0.121028 0.406550 0.515281 0.048 Uiso 1 1 calc R U . . .
O1 O -0.0877(4) 0.3915(9) 0.3881(9) 0.0391(18) Uani 0.687(14) 1 d D U P B 1
C24 C -0.0528(3) 0.3604(6) 0.4094(6) 0.0471(15) Uani 0.687(14) 1 d D U P B 1
C25 C -0.0493(2) 0.2743(4) 0.4089(3) 0.0612(14) Uani 0.687(14) 1 d D U P B 1
H25 H -0.071572 0.242581 0.393187 0.073 Uiso 0.687(14) 1 calc R U P B 1
C26 C -0.0148(2) 0.2358(4) 0.4303(4) 0.0771(17) Uani 0.687(14) 1 d D U P B 1
H26 H -0.013278 0.177862 0.429147 0.092 Uiso 0.687(14) 1 calc R U P B 1
C27 C 0.0189(2) 0.2809(5) 0.4544(4) 0.0783(17) Uani 0.687(14) 1 d D U P B 1
H27 H 0.042604 0.253585 0.470425 0.094 Uiso 0.687(14) 1 calc R U P B 1
C28 C 0.0169(3) 0.3671(5) 0.4544(5) 0.0621(15) Uani 0.687(14) 1 d D U P B 1
H28 H 0.039708 0.398747 0.468463 0.074 Uiso 0.687(14) 1 calc R U P B 1
C29 C -0.0190(4) 0.4045(5) 0.4335(7) 0.0446(13) Uani 0.687(14) 1 d D U P B 1
H29 H -0.020968 0.462241 0.435549 0.053 Uiso 0.687(14) 1 calc R U P B 1
O1B O -0.0846(9) 0.391(2) 0.385(2) 0.042(3) Uani 0.313(14) 1 d D U P B 2
C24B C -0.0505(8) 0.3555(13) 0.4052(14) 0.051(2) Uani 0.313(14) 1 d D U P B 2
C25B C -0.0469(5) 0.2738(10) 0.3897(7) 0.070(2) Uani 0.313(14) 1 d D U P B 2
H25B H -0.068895 0.248170 0.368704 0.084 Uiso 0.313(14) 1 calc R U P B 2
C26B C -0.0132(5) 0.2331(9) 0.4044(8) 0.083(2) Uani 0.313(14) 1 d D U P B 2
H26B H -0.011753 0.177588 0.394718 0.099 Uiso 0.313(14) 1 calc R U P B 2
C27B C 0.0204(5) 0.2685(10) 0.4336(8) 0.080(2) Uani 0.313(14) 1 d D U P B 2
H27B H 0.045073 0.238981 0.440969 0.096 Uiso 0.313(14) 1 calc R U P B 2
C28B C 0.0179(8) 0.3476(12) 0.4520(12) 0.065(3) Uani 0.313(14) 1 d D U P B 2
H28B H 0.039006 0.369804 0.475933 0.078 Uiso 0.313(14) 1 calc R U P B 2
C29B C -0.0167(9) 0.3927(14) 0.4340(17) 0.051(3) Uani 0.313(14) 1 d D U P B 2
H29B H -0.017375 0.449368 0.441254 0.062 Uiso 0.313(14) 1 calc R U P B 2
C30 C 0.02624(6) 0.76384(14) 0.17459(8) 0.0294(4) Uani 1 1 d . . . . .
C31 C 0.04018(7) 0.84040(15) 0.16316(9) 0.0359(5) Uani 1 1 d D . . . .
H31 H 0.037584 0.864676 0.131215 0.043 Uiso 1 1 calc R U . . .
C32 C 0.05863(7) 0.87384(15) 0.20798(9) 0.0346(5) Uani 1 1 d D . . . .
C33 C 0.07826(8) 0.95736(15) 0.21757(10) 0.0422(6) Uani 1 1 d D . . . .
C34 C 0.07704(10) 0.99925(19) 0.16659(12) 0.0550(7) Uani 1 1 d D . . . .
H34A H 0.090330 0.964162 0.145312 0.083 Uiso 1 1 calc R U . . .
H34B H 0.091136 1.051810 0.171374 0.083 Uiso 1 1 calc R U . . .
H34C H 0.048898 1.008280 0.150815 0.083 Uiso 1 1 calc R U . . .
C35 C 0.05494(10) 1.01036(18) 0.24813(14) 0.0576(7) Uani 1 1 d D . . . .
H35A H 0.027087 1.016695 0.230577 0.086 Uiso 1 1 calc R U . . .
H35B H 0.067783 1.064160 0.253152 0.086 Uiso 1 1 calc R U . . .
H35C H 0.054870 0.984475 0.280415 0.086 Uiso 1 1 calc R U . . .
C36 C 0.12260(8) 0.95048(18) 0.24231(12) 0.0501(7) Uani 1 1 d D . . . .
H36A H 0.136304 0.910955 0.224099 0.075 Uiso 1 1 calc R U . . .
H36B H 0.124263 0.932120 0.276703 0.075 Uiso 1 1 calc R U . . .
H36C H 0.135643 1.003955 0.241966 0.075 Uiso 1 1 calc R U . . .
C37 C 0.07177(6) 0.81493(14) 0.29682(8) 0.0315(4) Uani 1 1 d . . . . .
H37A H 0.049635 0.804357 0.315506 0.038 Uiso 1 1 calc R U . . .
H37B H 0.083500 0.869013 0.307136 0.038 Uiso 1 1 calc R U . . .
C38 C 0.10401(7) 0.74984(15) 0.30974(8) 0.0351(5) Uani 1 1 d . . . . .
H38A H 0.126722 0.761624 0.292207 0.042 Uiso 1 1 calc R U . . .
H38B H 0.092637 0.695960 0.298306 0.042 Uiso 1 1 calc R U . . .
C39 C 0.11979(7) 0.74662(16) 0.36593(8) 0.0369(5) Uani 1 1 d . . . . .
H39A H 0.136458 0.696780 0.373182 0.044 Uiso 1 1 calc R U . . .
H39B H 0.096338 0.740936 0.383017 0.044 Uiso 1 1 calc R U . . .
B2 B 0.14665(8) 0.82504(19) 0.39002(10) 0.0372(6) Uani 1 1 d . . . . .
C40 C 0.18423(8) 0.84731(16) 0.36205(9) 0.0411(6) Uani 1 1 d . . . . .
H40 H 0.172796 0.857853 0.326330 0.049 Uiso 1 1 calc R U . . .
C41 C 0.20492(9) 0.9265(2) 0.38375(11) 0.0532(7) Uani 1 1 d . . . . .
H41A H 0.185937 0.972542 0.374712 0.064 Uiso 1 1 calc R U . . .
H41B H 0.228738 0.936588 0.367900 0.064 Uiso 1 1 calc R U . . .
C42 C 0.21880(10) 0.9269(2) 0.44056(12) 0.0581(8) Uani 1 1 d . . . . .
H42A H 0.244316 0.895668 0.448722 0.070 Uiso 1 1 calc R U . . .
H42B H 0.224509 0.983873 0.451718 0.070 Uiso 1 1 calc R U . . .
C43 C 0.18799(9) 0.8904(2) 0.46930(10) 0.0549(7) Uani 1 1 d . . . . .
H43A H 0.166479 0.931259 0.470413 0.066 Uiso 1 1 calc R U . . .
H43B H 0.201573 0.880207 0.503906 0.066 Uiso 1 1 calc R U . . .
C44 C 0.16818(7) 0.81038(19) 0.44784(9) 0.0444(6) Uani 1 1 d . . . . .
H44 H 0.146727 0.795299 0.467276 0.053 Uiso 1 1 calc R U . . .
C45 C 0.19825(8) 0.7388(2) 0.45087(10) 0.0481(6) Uani 1 1 d . . . . .
H45A H 0.212794 0.734526 0.485540 0.058 Uiso 1 1 calc R U . . .
H45B H 0.182661 0.687665 0.443156 0.058 Uiso 1 1 calc R U . . .
C46 C 0.22963(8) 0.7440(2) 0.41657(11) 0.0510(7) Uani 1 1 d . . . . .
H46A H 0.251611 0.781078 0.431834 0.061 Uiso 1 1 calc R U . . .
H46B H 0.241542 0.689199 0.414168 0.061 Uiso 1 1 calc R U . . .
C47 C 0.21286(8) 0.7746(2) 0.36405(10) 0.0474(6) Uani 1 1 d . . . . .
H47A H 0.235778 0.790108 0.347728 0.057 Uiso 1 1 calc R U . . .
H47B H 0.198375 0.729053 0.344755 0.057 Uiso 1 1 calc R U . . .
O2 O 0.12183(15) 0.9066(3) 0.3818(2) 0.0396(9) Uani 0.790(6) 1 d D U P C 1
C48 C 0.09030(12) 0.9290(3) 0.40173(15) 0.0426(9) Uani 0.790(6) 1 d D U P C 1
C49 C 0.07057(11) 0.8802(3) 0.43219(17) 0.0464(9) Uani 0.790(6) 1 d D U P C 1
H49 H 0.079883 0.826402 0.440590 0.056 Uiso 0.790(6) 1 calc R U P C 1
C50 C 0.03716(13) 0.9111(4) 0.45016(16) 0.0581(10) Uani 0.790(6) 1 d D U P C 1
H50 H 0.024147 0.877487 0.470846 0.070 Uiso 0.790(6) 1 calc R U P C 1
C51 C 0.02276(16) 0.9874(4) 0.43905(19) 0.0661(13) Uani 0.790(6) 1 d D U P C 1
H51 H -0.000104 1.006779 0.451554 0.079 Uiso 0.790(6) 1 calc R U P C 1
C52 C 0.04239(16) 1.0379(4) 0.40840(19) 0.0714(13) Uani 0.790(6) 1 d D U P C 1
H52 H 0.032692 1.091567 0.400327 0.086 Uiso 0.790(6) 1 calc R U P C 1
C53 C 0.07532(15) 1.0092(3) 0.39046(16) 0.0580(10) Uani 0.790(6) 1 d D U P C 1
H53 H 0.088340 1.043541 0.370160 0.070 Uiso 0.790(6) 1 calc R U P C 1
O2B O 0.1159(6) 0.8919(13) 0.3898(8) 0.042(3) Uani 0.210(6) 1 d D U P C 2
C48B C 0.0845(5) 0.9008(11) 0.4130(6) 0.045(2) Uani 0.210(6) 1 d D U P C 2
C49B C 0.0729(4) 0.8427(11) 0.4451(6) 0.049(2) Uani 0.210(6) 1 d D U P C 2
H49B H 0.087359 0.793009 0.452363 0.058 Uiso 0.210(6) 1 calc R U P C 2
C50B C 0.0385(4) 0.8613(11) 0.4664(6) 0.057(3) Uani 0.210(6) 1 d D U P C 2
H50B H 0.029454 0.823053 0.488244 0.068 Uiso 0.210(6) 1 calc R U P C 2
C51B C 0.0180(5) 0.9332(12) 0.4562(6) 0.064(3) Uani 0.210(6) 1 d D U P C 2
H51B H -0.004690 0.944145 0.471527 0.077 Uiso 0.210(6) 1 calc R U P C 2
C52B C 0.0297(6) 0.9925(15) 0.4230(7) 0.063(2) Uani 0.210(6) 1 d D U P C 2
H52B H 0.015279 1.042234 0.416068 0.076 Uiso 0.210(6) 1 calc R U P C 2
C53B C 0.0626(5) 0.9747(11) 0.4017(6) 0.058(2) Uani 0.210(6) 1 d D U P C 2
H53B H 0.070932 1.012317 0.378978 0.070 Uiso 0.210(6) 1 calc R U P C 2
C54 C 0.30579(11) 0.65026(18) 0.27243(13) 0.0570(8) Uani 1 1 d . . . . .
H54A H 0.290935 0.690862 0.249312 0.068 Uiso 1 1 calc R U . . .
H54B H 0.331223 0.636499 0.260797 0.068 Uiso 1 1 calc R U . . .
C55 C 0.31491(11) 0.6848(2) 0.32344(13) 0.0611(8) Uani 1 1 d . . . . .
H55A H 0.328211 0.738649 0.322716 0.073 Uiso 1 1 calc R U . . .
H55B H 0.289532 0.692656 0.336470 0.073 Uiso 1 1 calc R U . . .
C56 C 0.34653(11) 0.65507(18) 0.40493(12) 0.0548(7) Uani 1 1 d . . . . .
H56A H 0.320831 0.650347 0.417638 0.066 Uiso 1 1 calc R U . . .
H56B H 0.355361 0.712811 0.407971 0.066 Uiso 1 1 calc R U . . .
C57 C 0.37780(10) 0.60199(18) 0.43472(11) 0.0535(7) Uani 1 1 d . . . . .
H57A H 0.403175 0.605058 0.421183 0.064 Uiso 1 1 calc R U . . .
H57B H 0.383440 0.621221 0.469564 0.064 Uiso 1 1 calc R U . . .
C58 C 0.39269(12) 0.4683(2) 0.46195(12) 0.0619(8) Uani 1 1 d . . . . .
H58A H 0.396876 0.484830 0.497304 0.074 Uiso 1 1 calc R U . . .
H58B H 0.418895 0.471722 0.450344 0.074 Uiso 1 1 calc R U . . .
C59 C 0.37640(16) 0.3821(2) 0.45609(14) 0.0766(11) Uani 1 1 d . . . . .
H59A H 0.395341 0.344032 0.476515 0.092 Uiso 1 1 calc R U . . .
H59B H 0.350037 0.378981 0.467333 0.092 Uiso 1 1 calc R U . . .
C60 C 0.3645(2) 0.2755(2) 0.39626(19) 0.1018(18) Uani 1 1 d . . . . .
H60A H 0.342981 0.256701 0.414068 0.122 Uiso 1 1 calc R U . . .
H60B H 0.389335 0.244075 0.408870 0.122 Uiso 1 1 calc R U . . .
C61 C 0.35186(17) 0.2608(2) 0.34165(19) 0.0887(14) Uani 1 1 d . . . . .
H61A H 0.372679 0.282005 0.323488 0.106 Uiso 1 1 calc R U . . .
H61B H 0.348605 0.201555 0.334983 0.106 Uiso 1 1 calc R U . . .
C62 C 0.29623(13) 0.2780(2) 0.27756(15) 0.0731(11) Uani 1 1 d . . . . .
H62A H 0.287000 0.220552 0.277797 0.088 Uiso 1 1 calc R U . . .
H62B H 0.315696 0.282213 0.254434 0.088 Uiso 1 1 calc R U . . .
C63 C 0.26042(12) 0.3339(3) 0.26064(15) 0.0718(11) Uani 1 1 d . . . . .
H63A H 0.245278 0.315578 0.228142 0.086 Uiso 1 1 calc R U . . .
H63B H 0.241930 0.333114 0.285066 0.086 Uiso 1 1 calc R U . . .
C64 C 0.24653(11) 0.4685(3) 0.23197(14) 0.0735(10) Uani 1 1 d . . . . .
H64A H 0.225024 0.477706 0.251834 0.088 Uiso 1 1 calc R U . . .
H64B H 0.233975 0.446572 0.199147 0.088 Uiso 1 1 calc R U . . .
C65 C 0.26790(11) 0.5469(2) 0.22575(13) 0.0653(9) Uani 1 1 d . . . . .
H65A H 0.290765 0.536772 0.208198 0.078 Uiso 1 1 calc R U . . .
H65B H 0.249134 0.585819 0.205856 0.078 Uiso 1 1 calc R U . . .
O9 O 0.24596(19) 0.4763(6) 0.3798(3) 0.113(2) Uani 0.703(7) 1 d D U P D 1
C66 C 0.2080(3) 0.5167(8) 0.3570(4) 0.123(2) Uani 0.703(7) 1 d D U P D 1
H66A H 0.196945 0.492245 0.324345 0.148 Uiso 0.703(7) 1 calc R U P D 1
H66B H 0.212179 0.575944 0.352656 0.148 Uiso 0.703(7) 1 calc R U P D 1
C67 C 0.1800(3) 0.5012(8) 0.3946(5) 0.125(2) Uani 0.703(7) 1 d D U P D 1
H67A H 0.160621 0.546366 0.395830 0.151 Uiso 0.703(7) 1 calc R U P D 1
H67B H 0.165353 0.448582 0.388850 0.151 Uiso 0.703(7) 1 calc R U P D 1
C68 C 0.2123(3) 0.4992(7) 0.4383(4) 0.122(2) Uani 0.703(7) 1 d D U P D 1
H68A H 0.217540 0.555617 0.450755 0.146 Uiso 0.703(7) 1 calc R U P D 1
H68B H 0.202804 0.467232 0.464800 0.146 Uiso 0.703(7) 1 calc R U P D 1
C69 C 0.2459(3) 0.4677(7) 0.4300(3) 0.121(2) Uani 0.703(7) 1 d D U P D 1
H69A H 0.247605 0.409199 0.439407 0.146 Uiso 0.703(7) 1 calc R U P D 1
H69B H 0.269306 0.496602 0.449542 0.146 Uiso 0.703(7) 1 calc R U P D 1
O9B O 0.2358(6) 0.4644(16) 0.3688(8) 0.121(3) Uani 0.297(7) 1 d D U P D 2
C66B C 0.1946(8) 0.5059(18) 0.3687(8) 0.123(3) Uani 0.297(7) 1 d D U P D 2
H66C H 0.195965 0.565104 0.361809 0.148 Uiso 0.297(7) 1 calc R U P D 2
H66D H 0.173261 0.480750 0.343717 0.148 Uiso 0.297(7) 1 calc R U P D 2
C67B C 0.1871(8) 0.4906(17) 0.4212(10) 0.115(3) Uani 0.297(7) 1 d D U P D 2
H67C H 0.193105 0.539609 0.442419 0.137 Uiso 0.297(7) 1 calc R U P D 2
H67D H 0.158989 0.472837 0.421307 0.137 Uiso 0.297(7) 1 calc R U P D 2
C68B C 0.2164(7) 0.4238(16) 0.4372(7) 0.125(3) Uani 0.297(7) 1 d D U P D 2
H68C H 0.234768 0.441227 0.467761 0.150 Uiso 0.297(7) 1 calc R U P D 2
H68D H 0.201396 0.375307 0.445609 0.150 Uiso 0.297(7) 1 calc R U P D 2
C69B C 0.2382(7) 0.4026(15) 0.4042(8) 0.124(3) Uani 0.297(7) 1 d D U P D 2
H69C H 0.227907 0.350747 0.388065 0.149 Uiso 0.297(7) 1 calc R U P D 2
H69D H 0.266595 0.394353 0.420343 0.149 Uiso 0.297(7) 1 calc R U P D 2
O10 O 0.1733(6) 0.1626(9) 0.4203(9) 0.254(5) Uani 0.605(10) 1 d D U P E 1
C70 C 0.1895(7) 0.1631(13) 0.3721(8) 0.240(5) Uani 0.605(10) 1 d D U P E 1
H70A H 0.194304 0.106477 0.361908 0.288 Uiso 0.605(10) 1 calc R U P E 1
H70B H 0.169678 0.188928 0.345549 0.288 Uiso 0.605(10) 1 calc R U P E 1
C71 C 0.2284(7) 0.2104(13) 0.3799(8) 0.243(5) Uani 0.605(10) 1 d D U P E 1
H71A H 0.224914 0.267238 0.367482 0.292 Uiso 0.605(10) 1 calc R U P E 1
H71B H 0.249940 0.182732 0.365701 0.292 Uiso 0.605(10) 1 calc R U P E 1
C72 C 0.2349(6) 0.2050(14) 0.4373(8) 0.251(5) Uani 0.605(10) 1 d D U P E 1
H72A H 0.254187 0.159940 0.447739 0.302 Uiso 0.605(10) 1 calc R U P E 1
H72B H 0.248176 0.256205 0.450798 0.302 Uiso 0.605(10) 1 calc R U P E 1
C73 C 0.2035(8) 0.1934(16) 0.4582(8) 0.254(5) Uani 0.605(10) 1 d D U P E 1
H73A H 0.194689 0.245463 0.471356 0.305 Uiso 0.605(10) 1 calc R U P E 1
H73B H 0.209648 0.153782 0.485787 0.305 Uiso 0.605(10) 1 calc R U P E 1
O10B O 0.1741(9) 0.2315(13) 0.4428(11) 0.257(5) Uani 0.395(10) 1 d D U P E 3
C70B C 0.1859(16) 0.1452(14) 0.429(2) 0.252(5) Uani 0.395(10) 1 d D U P E 3
H70C H 0.201488 0.117212 0.458572 0.302 Uiso 0.395(10) 1 calc R U P E 3
H70D H 0.161652 0.112388 0.416285 0.302 Uiso 0.395(10) 1 calc R U P E 3
C71B C 0.2118(14) 0.1575(17) 0.3894(17) 0.243(5) Uani 0.395(10) 1 d D U P E 3
H71C H 0.236254 0.122707 0.395261 0.292 Uiso 0.395(10) 1 calc R U P E 3
H71D H 0.196363 0.146747 0.355696 0.292 Uiso 0.395(10) 1 calc R U P E 3
C72B C 0.2221(12) 0.2467(16) 0.3970(16) 0.245(5) Uani 0.395(10) 1 d D U P E 3
H72C H 0.251556 0.252105 0.408529 0.294 Uiso 0.395(10) 1 calc R U P E 3
H72D H 0.215221 0.275311 0.364726 0.294 Uiso 0.395(10) 1 calc R U P E 3
C73B C 0.2033(11) 0.2818(14) 0.4289(14) 0.249(6) Uani 0.395(10) 1 d D U P E 3
H73C H 0.190389 0.332612 0.414160 0.299 Uiso 0.395(10) 1 calc R U P E 3
H73D H 0.223091 0.297019 0.458732 0.299 Uiso 0.395(10) 1 calc R U P E 3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
N1 Fe1 N1 178.41(9) 2 .
N1 Fe1 N4 73.18(6) 2 2
N1 Fe1 N4 108.06(6) . 2
N1 Fe1 N4 108.06(7) 2 .
N1 Fe1 N4 73.18(6) . .
N4 Fe1 N4 83.85(9) 2 .
N1 Fe1 N2 105.36(7) 2 .
N1 Fe1 N2 73.41(7) . .
N4 Fe1 N2 105.40(7) 2 .
N4 Fe1 N2 146.57(6) . .
N1 Fe1 N2 73.42(7) 2 2
N1 Fe1 N2 105.36(7) . 2
N4 Fe1 N2 146.57(6) 2 2
N4 Fe1 N2 105.39(7) . 2
N2 Fe1 N2 84.66(10) . 2
O9 K1 O5 98.14(18) . .
O9 K1 O8 89.84(19) . .
O5 K1 O8 172.01(7) . .
O9 K1 O4 102.3(2) . .
O5 K1 O4 61.31(6) . .
O8 K1 O4 117.39(7) . .
O9 K1 O7 98.7(2) . .
O5 K1 O7 118.15(8) . .
O8 K1 O7 59.83(8) . .
O4 K1 O7 158.92(8) . .
O9 K1 O3 86.94(18) . .
O5 K1 O3 121.09(7) . .
O8 K1 O3 59.39(7) . .
O4 K1 O3 60.29(6) . .
O7 K1 O3 118.88(8) . .
O5 K1 O9B 106.6(5) . .
O8 K1 O9B 81.3(5) . .
O4 K1 O9B 107.4(5) . .
O7 K1 O9B 93.1(5) . .
O3 K1 O9B 83.9(4) . .
O9 K1 O6 113.44(18) . .
O5 K1 O6 59.36(7) . .
O8 K1 O6 117.03(8) . .
O4 K1 O6 113.27(7) . .
O7 K1 O6 59.30(8) . .
O3 K1 O6 159.60(8) . .
O9B K1 O6 116.1(4) . .
O5 K1 C69B 96.3(4) . .
O8 K1 C69B 91.0(4) . .
O4 K1 C69B 121.5(4) . .
O7 K1 C69B 79.4(4) . .
O3 K1 C69B 107.2(3) . .
O9B K1 C69B 23.5(4) . .
O6 K1 C69B 92.7(3) . .
O9 K1 C56 91.6(2) . .
O5 K1 C56 42.56(7) . .
O8 K1 C56 138.08(8) . .
O4 K1 C56 22.57(7) . .
O7 K1 C56 159.77(9) . .
O3 K1 C56 78.85(7) . .
O9B K1 C56 98.8(5) . .
O6 K1 C56 100.62(8) . .
C69B K1 C56 105.7(4) . .
O9 K1 C69 20.3(2) . .
O5 K1 C69 80.05(17) . .
O8 K1 C69 107.77(18) . .
O4 K1 C69 101.3(2) . .
O7 K1 C69 99.2(2) . .
O3 K1 C69 104.13(17) . .
O6 K1 C69 96.07(18) . .
C56 K1 C69 84.5(2) . .
O9 K1 C36 154.70(17) . 4_545
O5 K1 C36 106.44(7) . 4_545
O8 K1 C36 65.66(7) . 4_545
O4 K1 C36 84.81(7) . 4_545
O7 K1 C36 75.11(8) . 4_545
O3 K1 C36 75.43(7) . 4_545
O9B K1 C36 146.6(5) . 4_545
O6 K1 C36 84.88(8) . 4_545
C69B K1 C36 151.7(4) . 4_545
C56 K1 C36 102.42(8) . 4_545
C69 K1 C36 172.79(19) . 4_545
C54 O3 C65 113.4(3) . .
C54 O3 K1 113.19(18) . .
C65 O3 K1 116.8(2) . .
C55 O4 C56 112.2(2) . .
C55 O4 K1 114.46(19) . .
C56 O4 K1 108.35(17) . .
C57 O5 C58 111.2(2) . .
C57 O5 K1 117.94(16) . .
C58 O5 K1 122.14(17) . .
C60 O6 C59 113.6(3) . .
C60 O6 K1 115.9(3) . .
C59 O6 K1 108.8(2) . .
C61 O7 C62 112.6(3) . .
C61 O7 K1 115.0(2) . .
C62 O7 K1 117.2(2) . .
C63 O8 C64 113.7(3) . .
C63 O8 K1 110.9(2) . .
C64 O8 K1 113.5(2) . .
C1 N1 C5 119.25(18) . .
C1 N1 Fe1 120.26(14) . .
C5 N1 Fe1 120.46(14) . .
C6 N2 N3 105.53(19) . .
C6 N2 Fe1 113.85(14) . .
N3 N2 Fe1 137.54(15) . .
C8 N3 N2 112.3(5) . .
N2 N3 C8B 109.0(7) . .
C8 N3 C13 129.1(5) . .
N2 N3 C13 118.12(19) . .
C8B N3 C13 132.7(7) . .
C30 N4 N5 105.99(17) . .
C30 N4 Fe1 114.27(13) . .
N5 N4 Fe1 136.51(13) . .
N4 N5 C32 111.36(18) . .
N4 N5 C37 117.60(17) . .
C32 N5 C37 130.86(19) . .
N1 C1 C2 121.9(2) . .
N1 C1 C6 113.27(19) . .
C2 C1 C6 124.9(2) . .
C3 C2 C1 118.5(2) . .
C3 C2 H2 120.8 . .
C1 C2 H2 120.8 . .
C4 C3 C2 120.0(2) . .
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
C3 C4 C5 118.6(2) . .
C3 C4 H4 120.7 . .
C5 C4 H4 120.7 . .
N1 C5 C4 121.8(2) . .
N1 C5 C30 113.02(18) . .
C4 C5 C30 125.2(2) . .
C7 C6 N2 108.6(6) . .
N2 C6 C7B 113.9(8) . .
C7 C6 C1 133.6(6) . .
N2 C6 C1 117.9(2) . .
C7B C6 C1 127.5(8) . .
C6 C7 C8 110.1(11) . .
C6 C7 H7 125.0 . .
C8 C7 H7 125.0 . .
N3 C8 C7 103.4(9) . .
N3 C8 C9 127.1(9) . .
C7 C8 C9 129.5(10) . .
C11 C9 C12 111.9(7) . .
C11 C9 C8 110.7(7) . .
C12 C9 C8 109.8(8) . .
C11 C9 C10 108.7(8) . .
C12 C9 C10 108.5(8) . .
C8 C9 C10 107.1(7) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C9 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C9 C12 H12A 109.5 . .
C9 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C9 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C8B C7B C6 100.7(14) . .
C8B C7B H7B 129.6 . .
C6 C7B H7B 129.6 . .
C7B C8B N3 110.2(12) . .
C7B C8B C9B 128.8(14) . .
N3 C8B C9B 120.9(13) . .
C11B C9B C12B 109.5(11) . .
C11B C9B C8B 111.4(11) . .
C12B C9B C8B 113.7(11) . .
C11B C9B C10B 108.5(11) . .
C12B C9B C10B 108.9(12) . .
C8B C9B C10B 104.5(10) . .
C9B C10B H10D 109.5 . .
C9B C10B H10E 109.5 . .
H10D C10B H10E 109.5 . .
C9B C10B H10F 109.5 . .
H10D C10B H10F 109.5 . .
H10E C10B H10F 109.5 . .
C9B C11B H11D 109.5 . .
C9B C11B H11E 109.5 . .
H11D C11B H11E 109.5 . .
C9B C11B H11F 109.5 . .
H11D C11B H11F 109.5 . .
H11E C11B H11F 109.5 . .
C9B C12B H12D 109.5 . .
C9B C12B H12E 109.5 . .
H12D C12B H12E 109.5 . .
C9B C12B H12F 109.5 . .
H12D C12B H12F 109.5 . .
H12E C12B H12F 109.5 . .
N3 C13 C14 113.4(2) . .
N3 C13 H13A 108.9 . .
C14 C13 H13A 108.9 . .
N3 C13 H13B 108.9 . .
C14 C13 H13B 108.9 . .
H13A C13 H13B 107.7 . .
C13 C14 C15 111.3(2) . .
C13 C14 H14A 109.4 . .
C15 C14 H14A 109.4 . .
C13 C14 H14B 109.4 . .
C15 C14 H14B 109.4 . .
H14A C14 H14B 108.0 . .
C14 C15 B1 116.4(2) . .
C14 C15 H15A 108.2 . .
B1 C15 H15A 108.2 . .
C14 C15 H15B 108.2 . .
B1 C15 H15B 108.2 . .
H15A C15 H15B 107.3 . .
O1 B1 C16 109.1(9) . .
O1B B1 C16 111.4(18) . .
O1 B1 C20 104.4(6) . .
O1B B1 C20 106.6(12) . .
C16 B1 C20 103.8(2) . .
O1 B1 C15 112.2(9) . .
O1B B1 C15 108.2(19) . .
C16 B1 C15 114.6(2) . .
C20 B1 C15 112.1(2) . .
C23 C16 C17 112.9(2) . .
C23 C16 B1 109.7(2) . .
C17 C16 B1 109.8(2) . .
C23 C16 H16 108.1 . .
C17 C16 H16 108.1 . .
B1 C16 H16 108.1 . .
C18 C17 C16 115.1(2) . .
C18 C17 H17A 108.5 . .
C16 C17 H17A 108.5 . .
C18 C17 H17B 108.5 . .
C16 C17 H17B 108.5 . .
H17A C17 H17B 107.5 . .
C19 C18 C17 114.8(2) . .
C19 C18 H18A 108.6 . .
C17 C18 H18A 108.6 . .
C19 C18 H18B 108.6 . .
C17 C18 H18B 108.6 . .
H18A C18 H18B 107.5 . .
C18 C19 C20 115.7(2) . .
C18 C19 H19A 108.4 . .
C20 C19 H19A 108.4 . .
C18 C19 H19B 108.4 . .
C20 C19 H19B 108.4 . .
H19A C19 H19B 107.4 . .
C19 C20 C21 113.1(2) . .
C19 C20 B1 110.7(2) . .
C21 C20 B1 109.3(2) . .
C19 C20 H20 107.9 . .
C21 C20 H20 107.9 . .
B1 C20 H20 107.9 . .
C22 C21 C20 115.3(2) . .
C22 C21 H21A 108.4 . .
C20 C21 H21A 108.4 . .
C22 C21 H21B 108.4 . .
C20 C21 H21B 108.4 . .
H21A C21 H21B 107.5 . .
C23 C22 C21 114.7(2) . .
C23 C22 H22A 108.6 . .
C21 C22 H22A 108.6 . .
C23 C22 H22B 108.6 . .
C21 C22 H22B 108.6 . .
H22A C22 H22B 107.6 . .
C22 C23 C16 115.5(2) . .
C22 C23 H23A 108.4 . .
C16 C23 H23A 108.4 . .
C22 C23 H23B 108.4 . .
C16 C23 H23B 108.4 . .
H23A C23 H23B 107.5 . .
C24 O1 B1 125.3(12) . .
O1 C24 C29 126.2(9) . .
O1 C24 C25 116.8(8) . .
C29 C24 C25 117.0(7) . .
C26 C25 C24 121.6(7) . .
C26 C25 H25 119.2 . .
C24 C25 H25 119.2 . .
C25 C26 C27 120.8(6) . .
C25 C26 H26 119.6 . .
C27 C26 H26 119.6 . .
C28 C27 C26 119.1(6) . .
C28 C27 H27 120.5 . .
C26 C27 H27 120.5 . .
C29 C28 C27 118.8(7) . .
C29 C28 H28 120.6 . .
C27 C28 H28 120.6 . .
C28 C29 C24 122.6(7) . .
C28 C29 H29 118.7 . .
C24 C29 H29 118.7 . .
C24B O1B B1 130(3) . .
O1B C24B C29B 127.1(18) . .
O1B C24B C25B 114.1(18) . .
C29B C24B C25B 118.3(15) . .
C26B C25B C24B 120.2(14) . .
C26B C25B H25B 119.9 . .
C24B C25B H25B 119.9 . .
C25B C26B C27B 122.3(13) . .
C25B C26B H26B 118.8 . .
C27B C26B H26B 118.8 . .
C26B C27B C28B 119.8(13) . .
C26B C27B H27B 120.1 . .
C28B C27B H27B 120.1 . .
C29B C28B C27B 117.7(16) . .
C29B C28B H28B 121.2 . .
C27B C28B H28B 121.2 . .
C28B C29B C24B 120.8(16) . .
C28B C29B H29B 119.6 . .
C24B C29B H29B 119.6 . .
N4 C30 C31 110.7(2) . .
N4 C30 C5 117.77(18) . .
C31 C30 C5 131.4(2) . .
C32 C31 C30 105.8(2) . .
C32 C31 H31 127.1 . .
C30 C31 H31 127.1 . .
N5 C32 C31 106.1(2) . .
N5 C32 C33 125.5(2) . .
C31 C32 C33 128.4(2) . .
C35 C33 C32 111.0(2) . .
C35 C33 C36 110.9(2) . .
C32 C33 C36 111.7(2) . .
C35 C33 C34 108.0(2) . .
C32 C33 C34 107.5(2) . .
C36 C33 C34 107.4(2) . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C33 C35 H35A 109.5 . .
C33 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C33 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C33 C36 K1 109.57(18) . 4
C33 C36 H36A 109.5 . .
K1 C36 H36A 46.1 4 .
C33 C36 H36B 109.5 . .
K1 C36 H36B 139.5 4 .
H36A C36 H36B 109.5 . .
C33 C36 H36C 109.5 . .
K1 C36 H36C 66.2 4 .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
N5 C37 C38 112.02(18) . .
N5 C37 H37A 109.2 . .
C38 C37 H37A 109.2 . .
N5 C37 H37B 109.2 . .
C38 C37 H37B 109.2 . .
H37A C37 H37B 107.9 . .
C37 C38 C39 111.34(19) . .
C37 C38 H38A 109.4 . .
C39 C38 H38A 109.4 . .
C37 C38 H38B 109.4 . .
C39 C38 H38B 109.4 . .
H38A C38 H38B 108.0 . .
C38 C39 B2 116.4(2) . .
C38 C39 H39A 108.2 . .
B2 C39 H39A 108.2 . .
C38 C39 H39B 108.2 . .
B2 C39 H39B 108.2 . .
H39A C39 H39B 107.4 . .
O2B B2 C40 115.1(7) . .
O2 B2 C40 100.3(2) . .
O2B B2 C44 107.3(9) . .
O2 B2 C44 113.4(3) . .
C40 B2 C44 103.82(19) . .
O2B B2 C39 103.7(9) . .
O2 B2 C39 111.5(3) . .
C40 B2 C39 113.8(2) . .
C44 B2 C39 113.1(2) . .
C47 C40 C41 113.8(2) . .
C47 C40 B2 110.2(2) . .
C41 C40 B2 110.0(2) . .
C47 C40 H40 107.5 . .
C41 C40 H40 107.5 . .
B2 C40 H40 107.5 . .
C40 C41 C42 115.3(2) . .
C40 C41 H41A 108.5 . .
C42 C41 H41A 108.5 . .
C40 C41 H41B 108.5 . .
C42 C41 H41B 108.5 . .
H41A C41 H41B 107.5 . .
C43 C42 C41 113.9(2) . .
C43 C42 H42A 108.8 . .
C41 C42 H42A 108.8 . .
C43 C42 H42B 108.8 . .
C41 C42 H42B 108.8 . .
H42A C42 H42B 107.7 . .
C42 C43 C44 115.1(3) . .
C42 C43 H43A 108.5 . .
C44 C43 H43A 108.5 . .
C42 C43 H43B 108.5 . .
C44 C43 H43B 108.5 . .
H43A C43 H43B 107.5 . .
C43 C44 C45 113.0(2) . .
C43 C44 B2 109.4(2) . .
C45 C44 B2 109.7(2) . .
C43 C44 H44 108.2 . .
C45 C44 H44 108.2 . .
B2 C44 H44 108.2 . .
C46 C45 C44 116.1(2) . .
C46 C45 H45A 108.3 . .
C44 C45 H45A 108.3 . .
C46 C45 H45B 108.3 . .
C44 C45 H45B 108.3 . .
H45A C45 H45B 107.4 . .
C47 C46 C45 114.4(2) . .
C47 C46 H46A 108.7 . .
C45 C46 H46A 108.7 . .
C47 C46 H46B 108.7 . .
C45 C46 H46B 108.7 . .
H46A C46 H46B 107.6 . .
C40 C47 C46 114.4(2) . .
C40 C47 H47A 108.7 . .
C46 C47 H47A 108.7 . .
C40 C47 H47B 108.7 . .
C46 C47 H47B 108.7 . .
H47A C47 H47B 107.6 . .
C48 O2 B2 128.2(4) . .
O2 C48 C49 125.7(4) . .
O2 C48 C53 116.4(4) . .
C49 C48 C53 117.9(4) . .
C50 C49 C48 119.8(5) . .
C50 C49 H49 120.1 . .
C48 C49 H49 120.1 . .
C51 C50 C49 122.2(5) . .
C51 C50 H50 118.9 . .
C49 C50 H50 118.9 . .
C50 C51 C52 118.9(4) . .
C50 C51 H51 120.5 . .
C52 C51 H51 120.5 . .
C53 C52 C51 120.1(5) . .
C53 C52 H52 120.0 . .
C51 C52 H52 120.0 . .
C52 C53 C48 121.1(5) . .
C52 C53 H53 119.4 . .
C48 C53 H53 119.4 . .
C48B O2B B2 132.7(15) . .
O2B C48B C49B 124.0(13) . .
O2B C48B C53B 114.3(16) . .
C49B C48B C53B 121.7(14) . .
C48B C49B C50B 116.9(15) . .
C48B C49B H49B 121.6 . .
C50B C49B H49B 121.6 . .
C51B C50B C49B 121.2(16) . .
C51B C50B H50B 119.4 . .
C49B C50B H50B 119.4 . .
C50B C51B C52B 121.9(15) . .
C50B C51B H51B 119.1 . .
C52B C51B H51B 119.1 . .
C53B C52B C51B 117.4(17) . .
C53B C52B H52B 121.3 . .
C51B C52B H52B 121.3 . .
C52B C53B C48B 120.9(17) . .
C52B C53B H53B 119.6 . .
C48B C53B H53B 119.6 . .
O3 C54 C55 108.6(3) . .
O3 C54 H54A 110.0 . .
C55 C54 H54A 110.0 . .
O3 C54 H54B 110.0 . .
C55 C54 H54B 110.0 . .
H54A C54 H54B 108.4 . .
O4 C55 C54 109.3(2) . .
O4 C55 H55A 109.8 . .
C54 C55 H55A 109.8 . .
O4 C55 H55B 109.8 . .
C54 C55 H55B 109.8 . .
H55A C55 H55B 108.3 . .
O4 C56 C57 109.5(2) . .
O4 C56 K1 49.08(13) . .
C57 C56 K1 81.98(16) . .
O4 C56 H56A 109.8 . .
C57 C56 H56A 109.8 . .
K1 C56 H56A 82.8 . .
O4 C56 H56B 109.8 . .
C57 C56 H56B 109.8 . .
K1 C56 H56B 158.8 . .
H56A C56 H56B 108.2 . .
O5 C57 C56 109.6(3) . .
O5 C57 H57A 109.7 . .
C56 C57 H57A 109.7 . .
O5 C57 H57B 109.7 . .
C56 C57 H57B 109.7 . .
H57A C57 H57B 108.2 . .
O5 C58 C59 107.7(3) . .
O5 C58 H58A 110.2 . .
C59 C58 H58A 110.2 . .
O5 C58 H58B 110.2 . .
C59 C58 H58B 110.2 . .
H58A C58 H58B 108.5 . .
O6 C59 C58 108.4(3) . .
O6 C59 H59A 110.0 . .
C58 C59 H59A 110.0 . .
O6 C59 H59B 110.0 . .
C58 C59 H59B 110.0 . .
H59A C59 H59B 108.4 . .
O6 C60 C61 109.6(3) . .
O6 C60 H60A 109.7 . .
C61 C60 H60A 109.7 . .
O6 C60 H60B 109.7 . .
C61 C60 H60B 109.7 . .
H60A C60 H60B 108.2 . .
O7 C61 C60 108.2(4) . .
O7 C61 H61A 110.1 . .
C60 C61 H61A 110.1 . .
O7 C61 H61B 110.1 . .
C60 C61 H61B 110.1 . .
H61A C61 H61B 108.4 . .
O7 C62 C63 108.6(3) . .
O7 C62 H62A 110.0 . .
C63 C62 H62A 110.0 . .
O7 C62 H62B 110.0 . .
C63 C62 H62B 110.0 . .
H62A C62 H62B 108.3 . .
O8 C63 C62 107.4(3) . .
O8 C63 K1 47.44(15) . .
C62 C63 K1 82.95(18) . .
O8 C63 H63A 110.2 . .
C62 C63 H63A 110.2 . .
K1 C63 H63A 157.6 . .
O8 C63 H63B 110.2 . .
C62 C63 H63B 110.2 . .
K1 C63 H63B 82.2 . .
H63A C63 H63B 108.5 . .
O8 C64 C65 107.7(3) . .
O8 C64 H64A 110.2 . .
C65 C64 H64A 110.2 . .
O8 C64 H64B 110.2 . .
C65 C64 H64B 110.2 . .
H64A C64 H64B 108.5 . .
O3 C65 C64 108.3(3) . .
O3 C65 H65A 110.0 . .
C64 C65 H65A 110.0 . .
O3 C65 H65B 110.0 . .
C64 C65 H65B 110.0 . .
H65A C65 H65B 108.4 . .
C69 O9 C66 108.3(8) . .
C69 O9 K1 118.4(5) . .
C66 O9 K1 129.6(6) . .
O9 C66 C67 103.4(7) . .
O9 C66 H66A 111.1 . .
C67 C66 H66A 111.1 . .
O9 C66 H66B 111.1 . .
C67 C66 H66B 111.1 . .
H66A C66 H66B 109.0 . .
C68 C67 C66 95.5(8) . .
C68 C67 H67A 112.6 . .
C66 C67 H67A 112.6 . .
C68 C67 H67B 112.6 . .
C66 C67 H67B 112.6 . .
H67A C67 H67B 110.1 . .
C69 C68 C67 114.1(9) . .
C69 C68 H68A 108.7 . .
C67 C68 H68A 108.7 . .
C69 C68 H68B 108.7 . .
C67 C68 H68B 108.7 . .
H68A C68 H68B 107.6 . .
C68 C69 O9 106.7(8) . .
C68 C69 K1 144.0(7) . .
O9 C69 K1 41.3(4) . .
C68 C69 H69A 110.4 . .
O9 C69 H69A 110.4 . .
K1 C69 H69A 99.0 . .
C68 C69 H69B 110.4 . .
O9 C69 H69B 110.4 . .
K1 C69 H69B 77.7 . .
H69A C69 H69B 108.6 . .
C69B O9B C66B 105.2(14) . .
C69B O9B K1 102.4(12) . .
C66B O9B K1 150.4(16) . .
C67B C66B O9B 103.0(13) . .
C67B C66B H66C 111.2 . .
O9B C66B H66C 111.2 . .
C67B C66B H66D 111.2 . .
O9B C66B H66D 111.2 . .
H66C C66B H66D 109.1 . .
C68B C67B C66B 100.7(13) . .
C68B C67B H67C 111.6 . .
C66B C67B H67C 111.6 . .
C68B C67B H67D 111.6 . .
C66B C67B H67D 111.6 . .
H67C C67B H67D 109.4 . .
C69B C68B C67B 114.6(15) . .
C69B C68B H68C 108.6 . .
C67B C68B H68C 108.6 . .
C69B C68B H68D 108.6 . .
C67B C68B H68D 108.6 . .
H68C C68B H68D 107.6 . .
C68B C69B O9B 108.5(16) . .
C68B C69B K1 142(2) . .
O9B C69B K1 54.1(10) . .
C68B C69B H69C 110.0 . .
O9B C69B H69C 110.0 . .
K1 C69B H69C 107.8 . .
C68B C69B H69D 110.0 . .
O9B C69B H69D 110.0 . .
K1 C69B H69D 59.4 . .
H69C C69B H69D 108.4 . .
C73 O10 C70 108.4(15) . .
C71 C70 O10 108.5(14) . .
C71 C70 H70A 110.0 . .
O10 C70 H70A 110.0 . .
C71 C70 H70B 110.0 . .
O10 C70 H70B 110.0 . .
H70A C70 H70B 108.4 . .
C70 C71 C72 94.5(13) . .
C70 C71 H71A 112.8 . .
C72 C71 H71A 112.8 . .
C70 C71 H71B 112.8 . .
C72 C71 H71B 112.8 . .
H71A C71 H71B 110.3 . .
C73 C72 C71 118.2(17) . .
C73 C72 H72A 107.8 . .
C71 C72 H72A 107.8 . .
C73 C72 H72B 107.8 . .
C71 C72 H72B 107.8 . .
H72A C72 H72B 107.1 . .
C72 C73 O10 105.3(16) . .
C72 C73 H73A 110.7 . .
O10 C73 H73A 110.7 . .
C72 C73 H73B 110.7 . .
O10 C73 H73B 110.7 . .
H73A C73 H73B 108.8 . .
C73B O10B C70B 104.8(17) . .
C71B C70B O10B 104.9(16) . .
C71B C70B H70C 110.8 . .
O10B C70B H70C 110.8 . .
C71B C70B H70D 110.8 . .
O10B C70B H70D 110.8 . .
H70C C70B H70D 108.8 . .
C72B C71B C70B 100.1(16) . .
C72B C71B H71C 111.8 . .
C70B C71B H71C 111.8 . .
C72B C71B H71D 111.8 . .
C70B C71B H71D 111.8 . .
H71C C71B H71D 109.5 . .
C73B C72B C71B 113.3(17) . .
C73B C72B H72C 108.9 . .
C71B C72B H72C 108.9 . .
C73B C72B H72D 108.9 . .
C71B C72B H72D 108.9 . .
H72C C72B H72D 107.7 . .
C72B C73B O10B 111.9(18) . .
C72B C73B H73C 109.2 . .
O10B C73B H73C 109.2 . .
C72B C73B H73D 109.2 . .
O10B C73B H73D 109.2 . .
H73C C73B H73D 107.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N1 2.1485(18) 2
Fe1 N1 2.1486(18) .
Fe1 N4 2.2451(17) 2
Fe1 N4 2.2451(17) .
Fe1 N2 2.2458(19) .
Fe1 N2 2.2459(19) 2
K1 O9 2.627(6) .
K1 O5 2.725(2) .
K1 O8 2.783(2) .
K1 O4 2.787(2) .
K1 O7 2.803(2) .
K1 O3 2.822(2) .
K1 O9B 2.828(19) .
K1 O6 2.850(3) .
K1 C69B 3.41(2) .
K1 C56 3.500(3) .
K1 C69 3.503(9) .
K1 C36 3.527(3) 4_545
O3 C54 1.403(4) .
O3 C65 1.414(4) .
O4 C55 1.411(4) .
O4 C56 1.415(4) .
O5 C57 1.411(4) .
O5 C58 1.422(4) .
O6 C60 1.418(4) .
O6 C59 1.423(5) .
O7 C61 1.408(6) .
O7 C62 1.411(5) .
O8 C63 1.397(4) .
O8 C64 1.419(5) .
N1 C1 1.344(3) .
N1 C5 1.346(3) .
N2 C6 1.345(3) .
N2 N3 1.355(3) .
N3 C8 1.342(13) .
N3 C8B 1.43(2) .
N3 C13 1.468(3) .
N4 C30 1.338(3) .
N4 N5 1.349(3) .
N5 C32 1.370(3) .
N5 C37 1.466(3) .
C1 C2 1.387(3) .
C1 C6 1.462(3) .
C2 C3 1.382(4) .
C2 H2 0.9500 .
C3 C4 1.379(4) .
C3 H3 0.9500 .
C4 C5 1.387(3) .
C4 H4 0.9500 .
C5 C30 1.460(3) .
C6 C7 1.338(17) .
C6 C7B 1.46(2) .
C7 C8 1.379(9) .
C7 H7 0.9500 .
C8 C9 1.532(8) .
C9 C11 1.521(11) .
C9 C12 1.526(11) .
C9 C10 1.572(9) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C7B C8B 1.380(12) .
C7B H7B 0.9500 .
C8B C9B 1.532(11) .
C9B C11B 1.516(14) .
C9B C12B 1.519(14) .
C9B C10B 1.562(12) .
C10B H10D 0.9800 .
C10B H10E 0.9800 .
C10B H10F 0.9800 .
C11B H11D 0.9800 .
C11B H11E 0.9800 .
C11B H11F 0.9800 .
C12B H12D 0.9800 .
C12B H12E 0.9800 .
C12B H12F 0.9800 .
C13 C14 1.516(4) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.539(3) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 B1 1.643(3) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
B1 O1 1.525(14) .
B1 O1B 1.60(3) .
B1 C16 1.639(4) .
B1 C20 1.642(4) .
C16 C23 1.543(3) .
C16 C17 1.548(4) .
C16 H16 1.0000 .
C17 C18 1.538(4) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C19 1.523(5) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.527(5) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C21 1.537(3) .
C20 H20 1.0000 .
C21 C22 1.531(4) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.529(3) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
O1 C24 1.318(7) .
C24 C29 1.408(7) .
C24 C25 1.415(8) .
C25 C26 1.360(8) .
C25 H25 0.9500 .
C26 C27 1.415(10) .
C26 H26 0.9500 .
C27 C28 1.412(9) .
C27 H27 0.9500 .
C28 C29 1.385(7) .
C28 H28 0.9500 .
C29 H29 0.9500 .
O1B C24B 1.311(14) .
C24B C29B 1.405(14) .
C24B C25B 1.415(15) .
C25B C26B 1.316(14) .
C25B H25B 0.9500 .
C26B C27B 1.390(15) .
C26B H26B 0.9500 .
C27B C28B 1.397(16) .
C27B H27B 0.9500 .
C28B C29B 1.392(14) .
C28B H28B 0.9500 .
C29B H29B 0.9500 .
C30 C31 1.393(3) .
C31 C32 1.386(3) .
C31 H31 0.9500 .
C32 C33 1.521(3) .
C33 C35 1.516(4) .
C33 C36 1.530(4) .
C33 C34 1.548(4) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C38 1.517(3) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 C39 1.536(3) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 B2 1.640(4) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
B2 O2B 1.506(19) .
B2 O2 1.570(5) .
B2 C40 1.630(4) .
B2 C44 1.637(3) .
C40 C47 1.527(4) .
C40 C41 1.541(4) .
C40 H40 1.0000 .
C41 C42 1.542(4) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 C43 1.529(4) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.538(4) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 C45 1.541(4) .
C44 H44 1.0000 .
C45 C46 1.533(4) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 C47 1.532(4) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
O2 C48 1.327(5) .
C48 C49 1.402(6) .
C48 C53 1.421(6) .
C49 C50 1.398(6) .
C49 H49 0.9500 .
C50 C51 1.354(8) .
C50 H50 0.9500 .
C51 C52 1.421(10) .
C51 H51 0.9500 .
C52 C53 1.371(7) .
C52 H52 0.9500 .
C53 H53 0.9500 .
O2B C48B 1.333(15) .
C48B C49B 1.397(17) .
C48B C53B 1.423(16) .
C49B C50B 1.419(14) .
C49B H49B 0.9500 .
C50B C51B 1.369(18) .
C50B H50B 0.9500 .
C51B C52B 1.43(2) .
C51B H51B 0.9500 .
C52B C53B 1.371(17) .
C52B H52B 0.9500 .
C53B H53B 0.9500 .
C54 C55 1.487(5) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 C57 1.491(4) .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C58 C59 1.513(5) .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C60 C61 1.499(7) .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C62 C63 1.519(6) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C64 C65 1.495(6) .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
O9 C69 1.382(10) .
O9 C66 1.474(10) .
C66 C67 1.534(13) .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
C67 C68 1.468(13) .
C67 H67A 0.9900 .
C67 H67B 0.9900 .
C68 C69 1.301(13) .
C68 H68A 0.9900 .
C68 H68B 0.9900 .
C69 H69A 0.9900 .
C69 H69B 0.9900 .
O9B C69B 1.392(17) .
O9B C66B 1.543(17) .
C66B C67B 1.523(18) .
C66B H66C 0.9900 .
C66B H66D 0.9900 .
C67B C68B 1.485(18) .
C67B H67C 0.9900 .
C67B H67D 0.9900 .
C68B C69B 1.306(18) .
C68B H68C 0.9900 .
C68B H68D 0.9900 .
C69B H69C 0.9900 .
C69B H69D 0.9900 .
O10 C73 1.409(18) .
O10 C70 1.513(16) .
C70 C71 1.502(19) .
C70 H70A 0.9900 .
C70 H70B 0.9900 .
C71 C72 1.549(17) .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C72 C73 1.303(18) .
C72 H72A 0.9900 .
C72 H72B 0.9900 .
C73 H73A 0.9900 .
C73 H73B 0.9900 .
O10B C73B 1.385(18) .
O10B C70B 1.531(18) .
C70B C71B 1.52(2) .
C70B H70C 0.9900 .
C70B H70D 0.9900 .
C71B C72B 1.506(19) .
C71B H71C 0.9900 .
C71B H71D 0.9900 .
C72B C73B 1.299(19) .
C72B H72C 0.9900 .
C72B H72D 0.9900 .
C73B H73C 0.9900 .
C73B H73D 0.9900 .
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_4
C6 N2 N3 C8 -4.6(7) .
Fe1 N2 N3 C8 -162.3(7) .
C6 N2 N3 C8B 7.2(11) .
Fe1 N2 N3 C8B -150.6(11) .
C6 N2 N3 C13 -176.9(2) .
Fe1 N2 N3 C13 25.4(4) .
C30 N4 N5 C32 0.4(2) .
Fe1 N4 N5 C32 -156.99(17) .
C30 N4 N5 C37 -175.31(18) .
Fe1 N4 N5 C37 27.3(3) .
C5 N1 C1 C2 0.5(3) .
Fe1 N1 C1 C2 -177.78(17) .
C5 N1 C1 C6 179.37(19) .
Fe1 N1 C1 C6 1.1(3) .
N1 C1 C2 C3 -0.1(3) .
C6 C1 C2 C3 -178.8(2) .
C1 C2 C3 C4 0.2(4) .
C2 C3 C4 C5 -0.7(4) .
C1 N1 C5 C4 -1.1(3) .
Fe1 N1 C5 C4 177.20(16) .
C1 N1 C5 C30 178.82(18) .
Fe1 N1 C5 C30 -2.9(2) .
C3 C4 C5 N1 1.2(3) .
C3 C4 C5 C30 -178.7(2) .
N3 N2 C6 C7 3.3(11) .
Fe1 N2 C6 C7 167.0(10) .
N3 N2 C6 C7B -5.3(15) .
Fe1 N2 C6 C7B 158.4(15) .
N3 N2 C6 C1 -176.8(2) .
Fe1 N2 C6 C1 -13.0(3) .
N1 C1 C6 C7 -171.8(14) .
C2 C1 C6 C7 7.0(14) .
N1 C1 C6 N2 8.3(3) .
C2 C1 C6 N2 -172.9(2) .
N1 C1 C6 C7B -161.8(17) .
C2 C1 C6 C7B 17.0(17) .
N2 C6 C7 C8 -1.1(15) .
C1 C6 C7 C8 179.0(6) .
N2 N3 C8 C7 3.8(11) .
C13 N3 C8 C7 175.1(9) .
N2 N3 C8 C9 -177.7(9) .
C13 N3 C8 C9 -6.4(16) .
C6 C7 C8 N3 -1.6(14) .
C6 C7 C8 C9 179.9(14) .
N3 C8 C9 C11 62.3(15) .
C7 C8 C9 C11 -119.7(14) .
N3 C8 C9 C12 -61.8(14) .
C7 C8 C9 C12 116.3(14) .
N3 C8 C9 C10 -179.4(12) .
C7 C8 C9 C10 -1.3(16) .
N2 C6 C7B C8B 1(2) .
C1 C6 C7B C8B 171.7(10) .
C6 C7B C8B N3 3(2) .
C6 C7B C8B C9B -173(2) .
N2 N3 C8B C7B -6.8(18) .
C13 N3 C8B C7B 178.0(14) .
N2 N3 C8B C9B 170.1(13) .
C13 N3 C8B C9B -5(2) .
C7B C8B C9B C11B -120(2) .
N3 C8B C9B C11B 63(2) .
C7B C8B C9B C12B 115(2) .
N3 C8B C9B C12B -61(2) .
C7B C8B C9B C10B -3(2) .
N3 C8B C9B C10B -179.6(16) .
C8 N3 C13 C14 -104.7(9) .
N2 N3 C13 C14 66.2(3) .
C8B N3 C13 C14 -119.0(14) .
N3 C13 C14 C15 179.64(19) .
C13 C14 C15 B1 -72.3(3) .
C14 C15 B1 O1 57.2(7) .
C14 C15 B1 O1B 57.4(15) .
C14 C15 B1 C16 -177.8(2) .
C14 C15 B1 C20 -59.9(3) .
O1 B1 C16 C23 -48.1(7) .
O1B B1 C16 C23 -51.7(15) .
C20 B1 C16 C23 62.7(3) .
C15 B1 C16 C23 -174.8(2) .
O1 B1 C16 C17 -172.7(7) .
O1B B1 C16 C17 -176.3(15) .
C20 B1 C16 C17 -61.9(2) .
C15 B1 C16 C17 60.6(3) .
C23 C16 C17 C18 -68.2(3) .
B1 C16 C17 C18 54.5(3) .
C16 C17 C18 C19 -42.3(3) .
C17 C18 C19 C20 42.0(3) .
C18 C19 C20 C21 69.2(3) .
C18 C19 C20 B1 -53.8(3) .
O1 B1 C20 C19 176.1(10) .
O1B B1 C20 C19 180(2) .
C16 B1 C20 C19 61.8(2) .
C15 B1 C20 C19 -62.3(3) .
O1 B1 C20 C21 50.9(10) .
O1B B1 C20 C21 54(2) .
C16 B1 C20 C21 -63.4(3) .
C15 B1 C20 C21 172.5(2) .
C19 C20 C21 C22 -68.3(3) .
B1 C20 C21 C22 55.4(3) .
C20 C21 C22 C23 -42.9(4) .
C21 C22 C23 C16 42.0(3) .
C17 C16 C23 C22 68.8(3) .
B1 C16 C23 C22 -54.0(3) .
C16 B1 O1 C24 -51(2) .
C20 B1 O1 C24 -161.5(17) .
C15 B1 O1 C24 77(2) .
B1 O1 C24 C29 -24(3) .
B1 O1 C24 C25 154.4(17) .
O1 C24 C25 C26 -179.2(13) .
C29 C24 C25 C26 -0.6(18) .
C24 C25 C26 C27 0.5(12) .
C25 C26 C27 C28 -2.3(12) .
C26 C27 C28 C29 4.1(16) .
C27 C28 C29 C24 -4(2) .
O1 C24 C29 C28 -179.0(18) .
C25 C24 C29 C28 2(2) .
C16 B1 O1B C24B -46(5) .
C20 B1 O1B C24B -159(4) .
C15 B1 O1B C24B 81(5) .
B1 O1B C24B C29B -22(7) .
B1 O1B C24B C25B 166(4) .
O1B C24B C25B C26B 176(3) .
C29B C24B C25B C26B 3(5) .
C24B C25B C26B C27B -3(3) .
C25B C26B C27B C28B 6(3) .
C26B C27B C28B C29B -10(4) .
C27B C28B C29B C24B 11(6) .
O1B C24B C29B C28B -179(4) .
C25B C24B C29B C28B -8(6) .
N5 N4 C30 C31 -0.1(2) .
Fe1 N4 C30 C31 163.02(15) .
N5 N4 C30 C5 -176.36(17) .
Fe1 N4 C30 C5 -13.2(2) .
N1 C5 C30 N4 10.9(3) .
C4 C5 C30 N4 -169.2(2) .
N1 C5 C30 C31 -164.4(2) .
C4 C5 C30 C31 15.5(4) .
N4 C30 C31 C32 -0.2(3) .
C5 C30 C31 C32 175.3(2) .
N4 N5 C32 C31 -0.6(3) .
C37 N5 C32 C31 174.5(2) .
N4 N5 C32 C33 178.4(2) .
C37 N5 C32 C33 -6.6(4) .
C30 C31 C32 N5 0.4(3) .
C30 C31 C32 C33 -178.4(2) .
N5 C32 C33 C35 -64.7(3) .
C31 C32 C33 C35 113.9(3) .
N5 C32 C33 C36 59.6(3) .
C31 C32 C33 C36 -121.7(3) .
N5 C32 C33 C34 177.3(2) .
C31 C32 C33 C34 -4.0(4) .
C35 C33 C36 K1 -137.52(19) 4
C32 C33 C36 K1 98.0(2) 4
C34 C33 C36 K1 -19.6(3) 4
N4 N5 C37 C38 63.4(2) .
C32 N5 C37 C38 -111.3(3) .
N5 C37 C38 C39 -177.73(18) .
C37 C38 C39 B2 -69.1(3) .
C38 C39 B2 O2B 73.2(8) .
C38 C39 B2 O2 60.0(3) .
C38 C39 B2 C40 -52.6(3) .
C38 C39 B2 C44 -170.8(2) .
O2B B2 C40 C47 -179.0(10) .
O2 B2 C40 C47 -178.6(3) .
C44 B2 C40 C47 64.0(3) .
C39 B2 C40 C47 -59.4(3) .
O2B B2 C40 C41 54.7(10) .
O2 B2 C40 C41 55.1(3) .
C44 B2 C40 C41 -62.3(3) .
C39 B2 C40 C41 174.3(2) .
C47 C40 C41 C42 -70.0(3) .
B2 C40 C41 C42 54.2(3) .
C40 C41 C42 C43 -43.0(4) .
C41 C42 C43 C44 44.3(4) .
C42 C43 C44 C45 66.0(3) .
C42 C43 C44 B2 -56.6(3) .
O2B B2 C44 C43 -58.9(8) .
O2 B2 C44 C43 -44.5(3) .
C40 B2 C44 C43 63.4(3) .
C39 B2 C44 C43 -172.7(2) .
O2B B2 C44 C45 176.5(8) .
O2 B2 C44 C45 -169.0(3) .
C40 B2 C44 C45 -61.1(3) .
C39 B2 C44 C45 62.7(3) .
C43 C44 C45 C46 -69.8(3) .
B2 C44 C45 C46 52.6(3) .
C44 C45 C46 C47 -41.8(4) .
C41 C40 C47 C46 67.4(3) .
B2 C40 C47 C46 -56.8(3) .
C45 C46 C47 C40 43.3(4) .
C40 B2 O2 C48 -170.7(5) .
C44 B2 O2 C48 -60.6(6) .
C39 B2 O2 C48 68.4(6) .
B2 O2 C48 C49 -5.1(8) .
B2 O2 C48 C53 175.6(4) .
O2 C48 C49 C50 -179.0(4) .
C53 C48 C49 C50 0.3(5) .
C48 C49 C50 C51 0.2(6) .
C49 C50 C51 C52 -0.4(7) .
C50 C51 C52 C53 0.1(7) .
C51 C52 C53 C48 0.4(7) .
O2 C48 C53 C52 178.8(5) .
C49 C48 C53 C52 -0.6(6) .
C40 B2 O2B C48B -170.7(19) .
C44 B2 O2B C48B -56(2) .
C39 B2 O2B C48B 64(2) .
B2 O2B C48B C49B -1(3) .
B2 O2B C48B C53B -179.4(19) .
O2B C48B C49B C50B -179.2(17) .
C53B C48B C49B C50B -1(2) .
C48B C49B C50B C51B -1(2) .
C49B C50B C51B C52B 1(2) .
C50B C51B C52B C53B 0(3) .
C51B C52B C53B C48B -1(3) .
O2B C48B C53B C52B -179.7(19) .
C49B C48B C53B C52B 2(3) .
C65 O3 C54 C55 173.2(3) .
K1 O3 C54 C55 -50.7(3) .
C56 O4 C55 C54 -172.8(3) .
K1 O4 C55 C54 -48.8(3) .
O3 C54 C55 O4 67.3(4) .
C55 O4 C56 C57 -172.9(3) .
K1 O4 C56 C57 59.8(3) .
C55 O4 C56 K1 127.3(3) .
C58 O5 C57 C56 -178.8(3) .
K1 O5 C57 C56 32.8(3) .
O4 C56 C57 O5 -63.4(3) .
K1 C56 C57 O5 -22.1(2) .
C57 O5 C58 C59 -177.3(3) .
K1 O5 C58 C59 -30.4(4) .
C60 O6 C59 C58 168.0(4) .
K1 O6 C59 C58 -61.3(4) .
O5 C58 C59 O6 61.2(4) .
C59 O6 C60 C61 168.7(4) .
K1 O6 C60 C61 41.5(6) .
C62 O7 C61 C60 -167.6(3) .
K1 O7 C61 C60 54.7(4) .
O6 C60 C61 O7 -63.7(6) .
C61 O7 C62 C63 -171.3(3) .
K1 O7 C62 C63 -34.6(3) .
C64 O8 C63 C62 168.3(3) .
K1 O8 C63 C62 -62.4(3) .
C64 O8 C63 K1 -129.3(3) .
O7 C62 C63 O8 64.9(4) .
O7 C62 C63 K1 23.8(2) .
C63 O8 C64 C65 -174.1(3) .
K1 O8 C64 C65 57.9(3) .
C54 O3 C65 C64 175.1(3) .
K1 O3 C65 C64 40.6(3) .
O8 C64 C65 O3 -65.0(4) .
C69 O9 C66 C67 -20.6(12) .
K1 O9 C66 C67 -178.0(7) .
O9 C66 C67 C68 30.1(11) .
C66 C67 C68 C69 -34.6(13) .
C67 C68 C69 O9 23.8(15) .
C67 C68 C69 K1 47(2) .
C66 O9 C69 C68 -0.4(13) .
K1 O9 C69 C68 159.9(8) .
C66 O9 C69 K1 -160.3(12) .
C69B O9B C66B C67B 27(3) .
K1 O9B C66B C67B -131(3) .
O9B C66B C67B C68B -17(3) .
C66B C67B C68B C69B 1(4) .
C67B C68B C69B O9B 17(4) .
C67B C68B C69B K1 72(4) .
C66B O9B C69B C68B -28(3) .
K1 O9B C69B C68B 142(2) .
C66B O9B C69B K1 -169(2) .
C73 O10 C70 C71 -11(2) .
O10 C70 C71 C72 18(2) .
C70 C71 C72 C73 -24(3) .
C71 C72 C73 O10 19(3) .
C70 O10 C73 C72 -4(3) .
C73B O10B C70B C71B -23(5) .
O10B C70B C71B C72B 17(5) .
C70B C71B C72B C73B -6(6) .
C71B C72B C73B O10B -9(6) .
C70B O10B C73B C72B 20(6) .
