#------------------------------------------------------------------------------
#$Date: 2020-01-04 05:36:38 +0200 (Sat, 04 Jan 2020) $
#$Revision: 246564 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/91/4129165.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_4129165
loop_
_publ_author_name
'Berdiell, Izar Capel'
'Hochdörffer, Tim'
'Desplanches, Cédric'
'Kulmaczewski, Rafal'
'Shahid, Namrah'
'Wolny, Juliusz A.'
'Warriner, Stuart L.'
'Cespedes, Oscar'
'Schünemann, Volker'
'Chastanet, Guillaume'
'Halcrow, Malcolm A.'
_publ_section_title
;
 Supramolecular Iron Metallocubanes Exhibiting Site-Selective Thermal and
 Light-Induced Spin-Crossover.
;
_journal_issue                   47
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              18759
_journal_page_last               18770
_journal_paper_doi               10.1021/jacs.9b08862
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety
'C120 H84 Fe8 N72 O12, H12 Fe O6, 7(B F4), 6(C2 H3 N)'
_chemical_formula_sum            'C132 H114 B7 F28 Fe9 N78 O18'
_chemical_formula_weight         4191.33
_chemical_name_systematic
;
Dodecakis-[4,6-di(pyrazol-1-yl)-2-hydroxypyrimidinate]octa-iron(II) 
hexa-aqua-iron(III) hepta-tetrafluoroborate hexa-acetonitrile solvate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2018-08-09
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 93.064(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.1814(3)
_cell_length_b                   20.9721(2)
_cell_length_c                   29.1619(4)
_cell_measurement_reflns_used    12743
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.35
_cell_measurement_theta_min      1.18
_cell_volume                     17210.7(3)
_computing_cell_refinement       'XIA2 0.4.0.438-g4431aaa (Winter, 2010)'
_computing_data_reduction        'XIA2 0.4.0.438-g4431aaa (Winter, 2010)'
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.773
_diffrn_measured_fraction_theta_max 0.753
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'shutterless scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Diamond Light Source station I19'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68890
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            35961
_diffrn_reflns_theta_full        24.82
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.17
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.786
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CCP4 7.0.027: AIMLESS, version 0.5.31 

Scaling & analysis of unmerged intensities,
absorption correction using spherical harmonics
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square prism'
_exptl_crystal_F_000             8468
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.160
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1237
_refine_ls_number_reflns         12633
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0785
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1840P)²+13.8958P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2483
_refine_ls_wR_factor_ref         0.2595
_reflns_number_gt                9931
_reflns_number_total             12633
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9b08862_si_005.cif
_cod_data_source_block           ic78150
_cod_depositor_comments
'Adding full bibliography for 4129157--4129168.cif.'
_cod_database_code               4129165
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 B111-F112 = B111-F13A = B111-F14A = B111-F15A
 1.38164 with sigma of 0.02
 B111-F112 = B111-F13B = B111-F14B = B111-F15B
 1.38164 with sigma of 0.02
 F112-F13A = F112-F14A = F112-F15A = F13A-F14A = F13A-F15A = F14A-F15A
 2.256218 with sigma of 0.02
 F112-F13B = F112-F14B = F112-F15B = F13B-F14B = F13B-F15B = F14B-F15B
 2.256218 with sigma of 0.02
 B16A-F17A = B16A-F18A = B16A-F19A = B16A-F20A
 1.38164 with sigma of 0.02
 B16B-F17B = B16B-F18B = B16B-F19B = B16B-F20B
 1.38164 with sigma of 0.02
 B16C-F17C = B16C-F18C = B16C-F19C = B16C-F20C
 1.38164 with sigma of 0.02
 F17A-F18A = F17A-F19A = F17A-F20A = F18A-F19A = F18A-F20A = F19A-F20A
 2.256218 with sigma of 0.02
 F17B-F18B = F17B-F19B = F17B-F20B = F18B-F19B = F18B-F20B = F19B-F20B
 2.256218 with sigma of 0.02
 F17C-F18C = F17C-F19C = F17C-F20C = F18C-F19C = F18C-F20C = F19C-F20C
 2.256218 with sigma of 0.02
 B21A-F22A = B21A-F23A = B21A-F24A = B21A-F25A
 1.38164 with sigma of 0.02
 B21B-F22B = B21B-F23B = B21B-F24B = B21B-F25B
 1.38164 with sigma of 0.02
 B21C-F22C = B21C-F23C = B21C-F24C = B21C-F25C
 1.38164 with sigma of 0.02
 F22A-F23A = F22A-F24A = F22A-F25A = F23A-F24A = F23A-F25A = F24A-F25A
 2.256218 with sigma of 0.02
 F22B-F23B = F22B-F24B = F22B-F25B = F23B-F24B = F23B-F25B = F24B-F25B
 2.256218 with sigma of 0.02
 F22C-F23C = F22C-F24C = F22C-F25C = F23C-F24C = F23C-F25C = F24C-F25C
 2.256218 with sigma of 0.02
 B126-F127 = B126-F128 = B126-F129 = B126-F130
 1.38164 with sigma of 0.02
 F127-F128 = F127-F129 = F127-F130 = F128-F129 = F128-F130 = F129-F130
 2.256218 with sigma of 0.02
 C31A-C32A = C31B-C32B
 1.48 with sigma of 0.02
 C32A-N33A = C32B-N33B
 1.15 with sigma of 0.02
 C31A-N33A = C31B-N33B
 2.63 with sigma of 0.02
 C37A-C38A = C37B-C38B
 1.48 with sigma of 0.02
 C38A-N39C = C38B-N39D
 1.15 with sigma of 0.02
 C37A-N39C = C37B-N39D
 2.63 with sigma of 0.02
 C40C-C41C = C40D-C41D
 1.48 with sigma of 0.02
 C41C-N42C = C41D-N42D
 1.15 with sigma of 0.02
 C40C-N42C = C40D-N42D
 2.63 with sigma of 0.02
3. Others
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=FVAR(1)
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1.633*
 FVAR(2)
 Fixed Sof: N16A(0.5) N17A(0.5) C18A(0.5) H18A(0.5) C19A(0.5) H19A(0.5)
 C20A(0.5) H20A(0.5) N16B(0.5) N17B(0.5) C18B(0.5) H18B(0.5) C19B(0.5)
 H19B(0.5) C20B(0.5) H20B(0.5) N38A(0.5) N39A(0.5) C40A(0.5) H40A(0.5)
 C41A(0.5) H41A(0.5) C42A(0.5) H42A(0.5) N38B(0.5) N39B(0.5) C40B(0.5)
 H40B(0.5) C41B(0.5) H41B(0.5) C42B(0.5) H42B(0.5) N50A(0.5) N51A(0.5)
 C52A(0.5) H52A(0.5) C53A(0.5) H53A(0.5) C54A(0.5) H54A(0.5) N50B(0.5)
 N51B(0.5) C52B(0.5) H52B(0.5) C53B(0.5) H53B(0.5) C54B(0.5) H54B(0.5)
 N84A(0.5) N85A(0.5) C86A(0.5) H86A(0.5) C87A(0.5) H87A(0.5) C88A(0.5)
 H88A(0.5) N84B(0.5) N85B(0.5) C86B(0.5) H86B(0.5) C87B(0.5) H87B(0.5)
 C88B(0.5) H88B(0.5) N01A(0.5) N02A(0.5) C03A(0.5) H03A(0.5) C04A(0.5)
 H04A(0.5) C05A(0.5) H05A(0.5) N01B(0.5) N02B(0.5) C03B(0.5) H03B(0.5)
 C04B(0.5) H04B(0.5) C05B(0.5) H05B(0.5) F13A(0.5) F14A(0.5) F15A(0.5)
 F13B(0.5) F14B(0.5) F15B(0.5) B16A(0.34) F17A(0.34) F18A(0.34) F19A(0.34)
 F20A(0.34) B16B(0.33) F17B(0.33) F18B(0.33) F19B(0.33) F20B(0.33) B16C(0.33)
 F17C(0.33) F18C(0.33) F19C(0.33) F20C(0.33) B21A(0.4) F22A(0.4) F23A(0.4)
 F24A(0.4) F25A(0.4) B21B(0.4) F22B(0.4) F23B(0.4) F24B(0.4) F25B(0.4)
 B21C(0.2) F22C(0.2) F23C(0.2) F24C(0.2) F25C(0.2) B126(0.5) F127(0.5)
 F128(0.5) F129(0.5) F130(0.5) C31A(0.5) H31A(0.5) H31B(0.5) H31C(0.5)
 C32A(0.5) N33A(0.5) C31B(0.25) H31D(0.25) H31E(0.25) H31F(0.25) C32B(0.25)
 N33B(0.25) C134(0.5) H13A(0.5) H13B(0.5) H13C(0.5) C135(0.5) N136(0.5)
 C37A(0.5) H37A(0.5) H37B(0.5) H37C(0.5) C38A(0.5) N39C(0.5) C37B(0.5)
 H37D(0.5) H37E(0.5) H37F(0.5) C38B(0.5) N39D(0.5) C40C(0.5) H40C(0.5)
 H40D(0.5) H40E(0.5) C41C(0.5) N42C(0.5) C40D(0.25) H40F(0.25) H40G(0.25)
 H40H(0.25) C41D(0.25) N42D(0.25)
4.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C18A(H18A), C19A(H19A), C20A(H20A), C18B(H18B), C19B(H19B),
 C20B(H20B), C23(H23), C24(H24), C25(H25), C30(H30), C35(H35), C36(H36),
 C37(H37), C40A(H40A), C41A(H41A), C42A(H42A), C40B(H40B), C41B(H41B),
 C42B(H42B), C47(H47), C52A(H52A), C53A(H53A), C54A(H54A), C52B(H52B),
 C53B(H53B), C54B(H54B), C57(H57), C58(H58), C59(H59), C64(H64), C69(H69),
 C70(H70), C71(H71), C74(H74), C75(H75), C76(H76), C81(H81), C86A(H86A),
 C87A(H87A), C88A(H88A), C86B(H86B), C87B(H87B), C88B(H88B), C91(H91), C92(H92),
  C93(H93), C98(H98), C03A(H03A), C04A(H04A), C05A(H05A), C03B(H03B),
 C04B(H04B), C05B(H05B), C108(H108), C109(H109), C110(H110)
4.b Idealised Me refined as rotating group:
 C31A(H31A,H31B,H31C), C31B(H31D,H31E,H31F), C134(H13A,H13B,H13C), C37A(H37A,
 H37B,H37C), C37B(H37D,H37E,H37F), C40C(H40C,H40D,H40E), C40D(H40F,H40G,H40H)
;
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 '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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.68756(3) 0.14316(3) 0.66402(3) 0.0643(3) Uani 1 1 d . . .
Fe2 Fe 0.72928(3) 0.42908(3) 0.62737(3) 0.0612(3) Uani 1 1 d . . .
Fe3 Fe 0.62731(3) 0.43238(3) 0.43046(3) 0.0663(3) Uani 1 1 d . . .
Fe4 Fe 0.91729(3) 0.35853(3) 0.53039(3) 0.0611(3) Uani 1 1 d . . .
Fe5 Fe 0.7500 0.2500 0.5000 0.0607(3) Uani 1 2 d S . .
O6 O 0.76516(13) 0.34260(16) 0.49286(14) 0.0662(9) Uani 1 1 d . . .
O7 O 0.69034(13) 0.27418(17) 0.53035(13) 0.0665(9) Uani 1 1 d . . .
O8 O 0.78567(13) 0.24983(16) 0.56149(14) 0.0668(9) Uani 1 1 d . . .
O9 O 0.68266(13) 0.28808(16) 0.61859(13) 0.0644(9) Uani 1 1 d . . .
C10 C 0.7169(2) 0.2842(2) 0.6473(2) 0.0645(14) Uani 1 1 d . . .
N11 N 0.72687(17) 0.2269(2) 0.66987(15) 0.0660(11) Uani 1 1 d . A .
C12 C 0.7635(3) 0.2263(3) 0.7005(2) 0.0764(16) Uani 1 1 d . . .
C13 C 0.7927(3) 0.2778(3) 0.7114(2) 0.0840(18) Uani 1 1 d . A .
H13 H 0.8190 0.2754 0.7331 0.101 Uiso 1 1 calc R . .
C14 C 0.7806(2) 0.3318(3) 0.6883(2) 0.0691(14) Uani 1 1 d . . .
N15 N 0.74463(15) 0.3366(2) 0.65696(16) 0.0641(11) Uani 1 1 d . A .
N16A N 0.7621(5) 0.1647(6) 0.7269(4) 0.065(3) Uiso 0.50 1 d P A 1
N17A N 0.7276(4) 0.1190(5) 0.7123(4) 0.062(3) Uiso 0.50 1 d P A 1
C18A C 0.7413(5) 0.0681(5) 0.7392(4) 0.064(3) Uiso 0.50 1 d P A 1
H18A H 0.7253 0.0282 0.7386 0.077 Uiso 0.50 1 calc PR A 1
C19A C 0.7810(5) 0.0816(6) 0.7670(5) 0.077(3) Uiso 0.50 1 d P A 1
H19A H 0.7970 0.0537 0.7883 0.092 Uiso 0.50 1 calc PR A 1
C20A C 0.7923(5) 0.1429(6) 0.7577(4) 0.076(3) Uiso 0.50 1 d P A 1
H20A H 0.8182 0.1660 0.7716 0.092 Uiso 0.50 1 calc PR A 1
N16B N 0.7787(4) 0.1719(5) 0.7214(4) 0.065(3) Uiso 0.50 1 d P A 2
N17B N 0.7439(5) 0.1260(6) 0.7183(4) 0.060(3) Uiso 0.50 1 d P A 2
C18B C 0.7652(6) 0.0732(6) 0.7382(5) 0.072(3) Uiso 0.50 1 d P A 2
H18B H 0.7510 0.0322 0.7396 0.087 Uiso 0.50 1 calc PR A 2
C19B C 0.8093(5) 0.0884(6) 0.7556(4) 0.077(3) Uiso 0.50 1 d P A 2
H19B H 0.8308 0.0607 0.7720 0.093 Uiso 0.50 1 calc PR A 2
C20B C 0.8171(5) 0.1495(6) 0.7454(4) 0.076(3) Uiso 0.50 1 d P A 2
H20B H 0.8450 0.1730 0.7537 0.091 Uiso 0.50 1 calc PR A 2
N21 N 0.80594(17) 0.3894(2) 0.69650(17) 0.0746(13) Uani 1 1 d . A .
N22 N 0.78579(17) 0.4447(2) 0.68064(18) 0.0737(12) Uani 1 1 d . A .
C23 C 0.8189(2) 0.4889(3) 0.6898(2) 0.0842(17) Uani 1 1 d . . .
H23 H 0.8155 0.5327 0.6820 0.101 Uiso 1 1 calc R C .
C24 C 0.8593(2) 0.4629(4) 0.7122(3) 0.093(2) Uani 1 1 d . A .
H24 H 0.8873 0.4847 0.7229 0.112 Uiso 1 1 calc R . .
C25 C 0.8499(2) 0.3997(4) 0.7154(2) 0.0887(19) Uani 1 1 d . . .
H25 H 0.8707 0.3683 0.7287 0.106 Uiso 1 1 calc R A .
O26 O 0.79134(15) 0.15336(17) 0.61685(15) 0.0747(11) Uani 1 1 d . A .
C27 C 0.7739(2) 0.0992(3) 0.61064(19) 0.0655(14) Uani 1 1 d . . .
N28 N 0.73006(16) 0.0842(2) 0.62622(15) 0.0649(11) Uani 1 1 d . A .
C29 C 0.7144(2) 0.0248(3) 0.62023(19) 0.0670(14) Uani 1 1 d . . .
C30 C 0.7381(2) -0.0227(3) 0.5981(2) 0.0726(15) Uani 1 1 d . A .
H30 H 0.7254 -0.0642 0.5932 0.087 Uiso 1 1 calc R . .
C31 C 0.7815(2) -0.0046(3) 0.5841(2) 0.0693(14) Uani 1 1 d . . .
N32 N 0.79972(18) 0.0534(2) 0.58917(16) 0.0704(12) Uani 1 1 d . . .
N33 N 0.67164(17) 0.0121(2) 0.64077(17) 0.0699(12) Uani 1 1 d . A .
N34 N 0.65287(17) 0.0592(2) 0.66665(17) 0.0679(12) Uani 1 1 d . A .
C35 C 0.6140(2) 0.0349(3) 0.6834(2) 0.0729(15) Uani 1 1 d . . .
H35 H 0.5930 0.0575 0.7020 0.087 Uiso 1 1 calc R A .
C36 C 0.6081(2) -0.0291(3) 0.6699(2) 0.0851(18) Uani 1 1 d . A .
H36 H 0.5833 -0.0572 0.6778 0.102 Uiso 1 1 calc R . .
C37 C 0.6451(2) -0.0426(3) 0.6431(2) 0.0777(16) Uani 1 1 d . . .
H37 H 0.6513 -0.0822 0.6289 0.093 Uiso 1 1 calc R A .
N38A N 0.8070(4) -0.0452(5) 0.5586(4) 0.058(3) Uiso 0.50 1 d P A 1
N39A N 0.8539(5) -0.0341(6) 0.5546(4) 0.061(4) Uiso 0.50 1 d P . 1
C40A C 0.8752(5) -0.0834(6) 0.5368(5) 0.060(4) Uiso 0.50 1 d P A 1
H40A H 0.9081 -0.0878 0.5323 0.072 Uiso 0.50 1 calc PR A 1
C41A C 0.8402(5) -0.1271(7) 0.5260(5) 0.073(3) Uiso 0.50 1 d P A 1
H41A H 0.8440 -0.1671 0.5114 0.088 Uiso 0.50 1 calc PR A 1
C42A C 0.7992(4) -0.1022(6) 0.5400(5) 0.067(3) Uiso 0.50 1 d P A 1
H42A H 0.7691 -0.1226 0.5369 0.080 Uiso 0.50 1 calc PR A 1
N38B N 0.8158(4) -0.0524(5) 0.5704(4) 0.055(3) Uiso 0.50 1 d P A 2
N39B N 0.8615(4) -0.0346(6) 0.5652(4) 0.059(4) Uiso 0.50 1 d P . 2
C40B C 0.8798(6) -0.0894(8) 0.5511(6) 0.078(5) Uiso 0.50 1 d P A 2
H40B H 0.9125 -0.0942 0.5457 0.094 Uiso 0.50 1 calc PR A 2
C41B C 0.8474(5) -0.1389(7) 0.5448(5) 0.079(4) Uiso 0.50 1 d P A 2
H41B H 0.8532 -0.1805 0.5334 0.095 Uiso 0.50 1 calc PR A 2
C42B C 0.8058(5) -0.1153(6) 0.5582(5) 0.068(3) Uiso 0.50 1 d P A 2
H42B H 0.7762 -0.1368 0.5592 0.081 Uiso 0.50 1 calc PR A 2
O43 O 0.66384(12) 0.12036(16) 0.55309(12) 0.0597(8) Uani 1 1 d . A .
C44 C 0.63210(18) 0.1533(2) 0.56942(18) 0.0576(13) Uani 1 1 d . . .
N45 N 0.63463(15) 0.16910(19) 0.61575(15) 0.0606(10) Uani 1 1 d . A .
C46 C 0.59789(19) 0.2009(2) 0.6316(2) 0.0618(13) Uani 1 1 d . . .
C47 C 0.55785(19) 0.2202(2) 0.6052(2) 0.0651(14) Uani 1 1 d . A .
H47 H 0.5324 0.2430 0.6176 0.078 Uiso 1 1 calc R . .
C48 C 0.55840(18) 0.2037(2) 0.5601(2) 0.0619(13) Uani 1 1 d . . .
N49 N 0.59376(14) 0.17268(18) 0.54113(15) 0.0577(10) Uani 1 1 d . . .
N50A N 0.5963(4) 0.2115(5) 0.6731(5) 0.059(4) Uiso 0.50 1 d P A 1
N51A N 0.6350(5) 0.1837(7) 0.6991(5) 0.063(5) Uiso 0.50 1 d P A 1
C52A C 0.6278(6) 0.1984(8) 0.7446(6) 0.071(5) Uiso 0.50 1 d P A 1
H52A H 0.6485 0.1860 0.7698 0.085 Uiso 0.50 1 calc PR A 1
C53A C 0.5869(6) 0.2334(7) 0.7484(6) 0.065(4) Uiso 0.50 1 d P A 1
H53A H 0.5742 0.2493 0.7757 0.078 Uiso 0.50 1 calc PR A 1
C54A C 0.5681(4) 0.2407(5) 0.7029(4) 0.046(3) Uiso 0.50 1 d P A 1
H54A H 0.5396 0.2630 0.6943 0.055 Uiso 0.50 1 calc PR A 1
N50B N 0.6058(4) 0.2123(5) 0.6836(4) 0.047(3) Uiso 0.50 1 d P A 2
N51B N 0.6447(5) 0.1865(6) 0.7065(4) 0.058(4) Uiso 0.50 1 d P A 2
C52B C 0.6412(7) 0.2027(8) 0.7487(6) 0.073(5) Uiso 0.50 1 d P A 2
H52B H 0.6633 0.1905 0.7729 0.088 Uiso 0.50 1 calc PR A 2
C53B C 0.6019(7) 0.2396(8) 0.7549(6) 0.082(5) Uiso 0.50 1 d P A 2
H53B H 0.5927 0.2582 0.7828 0.098 Uiso 0.50 1 calc PR A 2
C54B C 0.5806(6) 0.2437(7) 0.7160(6) 0.072(4) Uiso 0.50 1 d P A 2
H54B H 0.5513 0.2653 0.7098 0.087 Uiso 0.50 1 calc PR A 2
N55 N 0.51921(15) 0.2151(2) 0.52990(17) 0.0637(11) Uani 1 1 d . A .
N56 N 0.51596(15) 0.1859(2) 0.48825(18) 0.0703(12) Uani 1 1 d . . .
C57 C 0.4746(2) 0.2038(3) 0.4689(3) 0.0813(17) Uani 1 1 d . A .
H57 H 0.4629 0.1904 0.4393 0.098 Uiso 1 1 calc R . .
C58 C 0.4505(2) 0.2445(3) 0.4970(3) 0.0810(17) Uani 1 1 d . . .
H58 H 0.4204 0.2638 0.4904 0.097 Uiso 1 1 calc R A .
C59 C 0.4791(2) 0.2510(3) 0.5360(3) 0.0799(17) Uani 1 1 d . A .
H59 H 0.4726 0.2755 0.5623 0.096 Uiso 1 1 calc R . .
O60 O 0.70808(13) 0.43418(16) 0.51414(13) 0.0647(9) Uani 1 1 d . . .
C61 C 0.66900(19) 0.4272(2) 0.53238(19) 0.0585(13) Uani 1 1 d . . .
N62 N 0.66767(15) 0.42099(19) 0.57912(16) 0.0590(10) Uani 1 1 d . . .
C63 C 0.62507(18) 0.4165(2) 0.59682(19) 0.0577(12) Uani 1 1 d . . .
C64 C 0.58279(18) 0.4159(2) 0.57163(19) 0.0601(13) Uani 1 1 d . . .
H64 H 0.5530 0.4120 0.5851 0.072 Uiso 1 1 calc R . .
C65 C 0.58718(18) 0.4216(2) 0.5246(2) 0.0612(13) Uani 1 1 d . . .
N66 N 0.62808(14) 0.42698(18) 0.50473(15) 0.0566(10) Uani 1 1 d . . .
N67 N 0.62632(16) 0.4152(2) 0.64519(15) 0.0623(11) Uani 1 1 d . B .
N68 N 0.66826(17) 0.42785(19) 0.66940(17) 0.0657(12) Uani 1 1 d . B .
C69 C 0.6587(2) 0.4212(3) 0.7133(2) 0.0739(16) Uani 1 1 d . . .
H69 H 0.6813 0.4265 0.7383 0.089 Uiso 1 1 calc R C .
C70 C 0.6107(3) 0.4054(3) 0.7177(2) 0.0842(18) Uani 1 1 d . . .
H70 H 0.5952 0.3988 0.7455 0.101 Uiso 1 1 calc R . .
C71 C 0.5907(2) 0.4015(3) 0.6739(2) 0.0734(15) Uani 1 1 d . . .
H71 H 0.5587 0.3912 0.6652 0.088 Uiso 1 1 calc R B .
N72 N 0.54692(16) 0.4250(2) 0.49437(17) 0.0688(12) Uani 1 1 d . B .
N73 N 0.55244(17) 0.4433(2) 0.45048(18) 0.0719(12) Uani 1 1 d . B .
C74 C 0.5091(2) 0.4455(3) 0.4304(2) 0.0821(17) Uani 1 1 d . . .
H74 H 0.5021 0.4569 0.3993 0.099 Uiso 1 1 calc R B .
C75 C 0.4750(2) 0.4284(4) 0.4619(3) 0.099(2) Uani 1 1 d . . .
H75 H 0.4415 0.4260 0.4562 0.119 Uiso 1 1 calc R . .
C76 C 0.5002(2) 0.4160(3) 0.5021(3) 0.0843(18) Uani 1 1 d . . .
H76 H 0.4876 0.4034 0.5303 0.101 Uiso 1 1 calc R B .
O77 O 0.61112(13) 0.29205(16) 0.48342(14) 0.0644(9) Uani 1 1 d . . .
C78 C 0.60203(18) 0.2844(2) 0.4414(2) 0.0595(12) Uani 1 1 d . . .
N79 N 0.60487(17) 0.3346(2) 0.41165(16) 0.0688(12) Uani 1 1 d . B .
C80 C 0.5905(3) 0.3254(3) 0.3680(2) 0.0818(17) Uani 1 1 d . . .
C81 C 0.5732(3) 0.2684(3) 0.3498(2) 0.0860(18) Uani 1 1 d . B .
H81 H 0.5626 0.2632 0.3185 0.103 Uiso 1 1 calc R . .
C82 C 0.5730(2) 0.2197(2) 0.3820(2) 0.0654(14) Uani 1 1 d . . .
N83 N 0.58760(15) 0.22472(19) 0.42550(16) 0.0624(11) Uani 1 1 d . . .
N84A N 0.6038(5) 0.3776(5) 0.3404(4) 0.072(3) Uiso 0.50 1 d P B 1
N85A N 0.6116(5) 0.4352(5) 0.3603(4) 0.062(3) Uiso 0.50 1 d P B 1
C86A C 0.6118(6) 0.4773(7) 0.3253(5) 0.082(4) Uiso 0.50 1 d P B 1
H86A H 0.6146 0.5221 0.3291 0.098 Uiso 0.50 1 calc PR B 1
C87A C 0.6073(6) 0.4467(7) 0.2833(5) 0.095(4) Uiso 0.50 1 d P B 1
H87A H 0.6097 0.4647 0.2536 0.114 Uiso 0.50 1 calc PR B 1
C88A C 0.5985(6) 0.3832(7) 0.2947(5) 0.092(4) Uiso 0.50 1 d P B 1
H88A H 0.5901 0.3499 0.2737 0.111 Uiso 0.50 1 calc PR B 1
N84B N 0.5820(4) 0.3806(4) 0.3389(3) 0.058(2) Uiso 0.50 1 d P B 2
N85B N 0.5954(5) 0.4375(5) 0.3572(4) 0.064(3) Uiso 0.50 1 d P B 2
C86B C 0.5859(5) 0.4795(6) 0.3246(4) 0.074(3) Uiso 0.50 1 d P B 2
H86B H 0.5892 0.5244 0.3279 0.088 Uiso 0.50 1 calc PR B 2
C87B C 0.5703(5) 0.4485(6) 0.2849(5) 0.079(3) Uiso 0.50 1 d P B 2
H87B H 0.5647 0.4673 0.2555 0.095 Uiso 0.50 1 calc PR B 2
C88B C 0.5647(5) 0.3886(6) 0.2953(4) 0.077(3) Uiso 0.50 1 d P B 2
H88B H 0.5510 0.3565 0.2757 0.093 Uiso 0.50 1 calc PR B 2
N89 N 0.55506(17) 0.1593(2) 0.36910(17) 0.0720(12) Uani 1 1 d . B .
N90 N 0.55396(16) 0.1127(2) 0.40152(17) 0.0685(12) Uani 1 1 d . . .
C91 C 0.5375(2) 0.0615(3) 0.3796(3) 0.0783(17) Uani 1 1 d . B .
H91 H 0.5328 0.0213 0.3937 0.094 Uiso 1 1 calc R . .
C92 C 0.5278(2) 0.0742(3) 0.3331(3) 0.0844(18) Uani 1 1 d . . .
H92 H 0.5157 0.0452 0.3103 0.101 Uiso 1 1 calc R B .
C93 C 0.5393(2) 0.1371(3) 0.3271(3) 0.0887(19) Uani 1 1 d . B .
H93 H 0.5368 0.1605 0.2992 0.106 Uiso 1 1 calc R . .
O94 O 0.82493(13) 0.35283(15) 0.59507(13) 0.0642(9) Uani 1 1 d . . .
C95 C 0.82355(18) 0.4054(2) 0.57520(19) 0.0607(13) Uani 1 1 d . . .
N96 N 0.78779(15) 0.44726(18) 0.58316(16) 0.0614(10) Uani 1 1 d . C .
C97 C 0.78988(19) 0.5051(2) 0.5648(2) 0.0647(13) Uani 1 1 d . . .
C98 C 0.82454(19) 0.5253(2) 0.5366(2) 0.0684(14) Uani 1 1 d . C .
H98 H 0.8255 0.5671 0.5241 0.082 Uiso 1 1 calc R . .
C99 C 0.85755(18) 0.4792(2) 0.52822(19) 0.0620(13) Uani 1 1 d . . .
N100 N 0.85807(15) 0.42098(18) 0.54515(15) 0.0598(11) Uani 1 1 d . C .
N01A N 0.7563(4) 0.5499(5) 0.5858(4) 0.055(3) Uiso 0.50 1 d P C 1
N02A N 0.7277(4) 0.5296(5) 0.6180(4) 0.060(4) Uiso 0.50 1 d P C 1
C03A C 0.7000(5) 0.5803(6) 0.6226(5) 0.066(4) Uiso 0.50 1 d P C 1
H03A H 0.6748 0.5805 0.6429 0.079 Uiso 0.50 1 calc PR C 1
C04A C 0.7100(5) 0.6321(7) 0.5961(5) 0.079(4) Uiso 0.50 1 d P C 1
H04A H 0.6949 0.6726 0.5950 0.095 Uiso 0.50 1 calc PR C 1
C05A C 0.7477(4) 0.6109(6) 0.5712(5) 0.068(3) Uiso 0.50 1 d P C 1
H05A H 0.7641 0.6340 0.5488 0.082 Uiso 0.50 1 calc PR C 1
N01B N 0.7526(3) 0.5455(4) 0.5713(4) 0.048(3) Uiso 0.50 1 d P C 2
N02B N 0.7229(4) 0.5279(5) 0.6047(4) 0.051(3) Uiso 0.50 1 d P C 2
C03B C 0.6914(5) 0.5745(6) 0.6074(5) 0.061(3) Uiso 0.50 1 d P C 2
H03B H 0.6660 0.5751 0.6276 0.073 Uiso 0.50 1 calc PR C 2
C04B C 0.7011(5) 0.6228(7) 0.5759(5) 0.080(4) Uiso 0.50 1 d P C 2
H04B H 0.6848 0.6621 0.5715 0.095 Uiso 0.50 1 calc PR C 2
C05B C 0.7384(4) 0.6016(6) 0.5533(5) 0.068(3) Uiso 0.50 1 d P C 2
H05B H 0.7524 0.6229 0.5286 0.081 Uiso 0.50 1 calc PR C 2
N106 N 0.89551(16) 0.4924(2) 0.49961(17) 0.0681(12) Uani 1 1 d . C .
N107 N 0.93053(16) 0.4496(2) 0.49692(17) 0.0680(12) Uani 1 1 d . . .
C108 C 0.9582(2) 0.4738(3) 0.4658(2) 0.0773(16) Uani 1 1 d . C .
H108 H 0.9862 0.4536 0.4562 0.093 Uiso 1 1 calc R . .
C109 C 0.9416(2) 0.5313(3) 0.4490(2) 0.0886(19) Uani 1 1 d . . .
H109 H 0.9556 0.5574 0.4267 0.106 Uiso 1 1 calc R C .
C110 C 0.9007(2) 0.5431(3) 0.4710(2) 0.0857(18) Uani 1 1 d . C .
H110 H 0.8804 0.5790 0.4672 0.103 Uiso 1 1 calc R . .
B111 B 0.5710(4) 0.2215(6) 0.2081(5) 0.186(8) Uani 1 1 d D . .
F112 F 0.5639(3) 0.1649(4) 0.2271(3) 0.215(4) Uani 1 1 d D D .
F13A F 0.5508(7) 0.2362(9) 0.1667(5) 0.212(7) Uiso 0.50 1 d PD D 1
F14A F 0.5310(6) 0.2572(9) 0.2370(7) 0.242(9) Uiso 0.50 1 d PD D 1
F15A F 0.6068(5) 0.2484(7) 0.2309(6) 0.195(6) Uiso 0.50 1 d PD D 1
F13B F 0.5637(6) 0.1964(9) 0.1580(4) 0.206(7) Uiso 0.50 1 d PD D 2
F14B F 0.5427(7) 0.2716(8) 0.2070(9) 0.271(11) Uiso 0.50 1 d PD D 2
F15B F 0.6192(5) 0.2380(7) 0.2032(6) 0.187(6) Uiso 0.50 1 d PD D 2
B16A B 0.8296(5) 0.6918(6) 0.4409(5) 0.053(4) Uiso 0.34 1 d PD E 1
F17A F 0.8123(3) 0.6446(4) 0.4705(4) 0.060(2) Uiso 0.34 1 d PD E 1
F18A F 0.8683(3) 0.6702(4) 0.4223(3) 0.075(2) Uiso 0.34 1 d PD E 1
F19A F 0.8331(5) 0.7495(4) 0.4646(4) 0.070(3) Uiso 0.34 1 d PD E 1
F20A F 0.7928(4) 0.6970(5) 0.4066(3) 0.091(3) Uiso 0.34 1 d PD E 1
B16B B 0.8200(5) 0.7002(7) 0.4683(6) 0.061(5) Uiso 0.33 1 d PD F 2
F17B F 0.7753(4) 0.7262(6) 0.4717(5) 0.099(3) Uiso 0.33 1 d PD F 2
F18B F 0.8159(4) 0.6416(5) 0.4439(5) 0.083(3) Uiso 0.33 1 d PD F 2
F19B F 0.8466(4) 0.7415(5) 0.4423(4) 0.065(3) Uiso 0.33 1 d PD F 2
F20B F 0.8384(4) 0.6858(6) 0.5114(4) 0.105(4) Uiso 0.33 1 d PD F 2
B16C B 0.8123(6) 0.7006(7) 0.4503(6) 0.051(4) Uiso 0.33 1 d PD G 3
F17C F 0.7694(4) 0.7278(6) 0.4427(5) 0.098(3) Uiso 0.33 1 d PD G 3
F18C F 0.8134(5) 0.6645(8) 0.4907(5) 0.121(5) Uiso 0.33 1 d PD G 3
F19C F 0.8481(5) 0.7466(5) 0.4577(5) 0.067(4) Uiso 0.33 1 d PD G 3
F20C F 0.8230(6) 0.6613(8) 0.4149(5) 0.138(5) Uiso 0.33 1 d PD G 3
B21A B 0.4547(7) 0.3466(10) 0.6469(7) 0.18(2) Uiso 0.40 1 d PD H 1
F22A F 0.4512(4) 0.2803(4) 0.6383(4) 0.090(3) Uiso 0.40 1 d PD H 1
F23A F 0.4827(4) 0.3548(6) 0.6870(4) 0.101(3) Uiso 0.40 1 d PD H 1
F24A F 0.4093(3) 0.3678(4) 0.6564(4) 0.068(2) Uiso 0.40 1 d PD H 1
F25A F 0.4687(5) 0.3750(6) 0.6062(4) 0.090(4) Uiso 0.40 1 d PD H 1
B21B B 0.4528(5) 0.3520(6) 0.6428(5) 0.046(6) Uiso 0.40 1 d PD I 2
F22B F 0.4230(5) 0.3164(7) 0.6154(5) 0.148(5) Uiso 0.40 1 d PD I 2
F23B F 0.4862(4) 0.3124(7) 0.6645(4) 0.114(3) Uiso 0.40 1 d PD I 2
F24B F 0.4266(4) 0.3807(5) 0.6756(4) 0.099(3) Uiso 0.40 1 d PD I 2
F25B F 0.4744(4) 0.3983(6) 0.6181(4) 0.095(4) Uiso 0.40 1 d PD I 2
B21C B 0.4556(6) 0.3497(7) 0.6520(6) 0.018(7) Uiso 0.20 1 d PD J 3
F22C F 0.4668(6) 0.2856(6) 0.6529(6) 0.057(4) Uiso 0.20 1 d PD J 3
F23C F 0.4707(7) 0.3839(10) 0.6887(5) 0.093(6) Uiso 0.20 1 d PD J 3
F24C F 0.4067(4) 0.3588(8) 0.6396(7) 0.070(6) Uiso 0.20 1 d PD J 3
F25C F 0.4802(5) 0.3749(8) 0.6147(5) 0.041(4) Uiso 0.20 1 d PD J 3
B126 B 0.5008(6) 0.0709(8) 0.7158(6) 0.134(8) Uiso 0.50 1 d PD . 1
F127 F 0.5170(4) 0.1288(5) 0.7253(4) 0.139(3) Uiso 0.50 1 d PD . 1
F128 F 0.4529(4) 0.0631(5) 0.7290(4) 0.141(4) Uiso 0.50 1 d PD . 1
F129 F 0.4982(6) 0.0623(8) 0.6696(4) 0.216(7) Uiso 0.50 1 d PD K 1
F130 F 0.5259(3) 0.0270(4) 0.7422(3) 0.114(3) Uiso 0.50 1 d PD . 1
C31A C 0.4366(12) 0.1487(16) 0.6505(8) 0.204(13) Uiso 0.50 1 d PD L 1
H31A H 0.4693 0.1496 0.6637 0.306 Uiso 0.50 1 calc PR L 1
H31B H 0.4167 0.1238 0.6704 0.306 Uiso 0.50 1 calc PR L 1
H31C H 0.4244 0.1924 0.6479 0.306 Uiso 0.50 1 calc PR L 1
C32A C 0.4359(6) 0.1193(7) 0.6049(5) 0.088(4) Uiso 0.50 1 d PD L 1
N33A N 0.4379(6) 0.0943(8) 0.5708(5) 0.107(5) Uiso 0.50 1 d PD L 1
C31B C 0.4608(15) 0.1202(19) 0.6697(7) 0.116(11) Uiso 0.25 1 d PD M 2
H31D H 0.4476 0.0828 0.6847 0.174 Uiso 0.25 1 calc PR M 2
H31E H 0.4454 0.1589 0.6805 0.174 Uiso 0.25 1 calc PR M 2
H31F H 0.4950 0.1226 0.6773 0.174 Uiso 0.25 1 calc PR M 2
C32B C 0.4523(8) 0.1145(10) 0.6194(6) 0.058(5) Uiso 0.25 1 d PD M 2
N33B N 0.4504(10) 0.1031(13) 0.5815(7) 0.081(7) Uiso 0.25 1 d PD M 2
C134 C 0.3385(7) 0.2198(9) 0.5831(6) 0.115(5) Uiso 0.50 1 d P . .
H13A H 0.3648 0.2485 0.5922 0.173 Uiso 0.50 1 calc PR . .
H13B H 0.3101 0.2450 0.5745 0.173 Uiso 0.50 1 calc PR . .
H13C H 0.3473 0.1941 0.5567 0.173 Uiso 0.50 1 calc PR . .
C135 C 0.3287(5) 0.1777(7) 0.6214(5) 0.086(3) Uiso 0.50 1 d P . .
N136 N 0.3250(4) 0.1434(6) 0.6491(4) 0.090(3) Uiso 0.50 1 d P . .
C37A C 0.7735(10) 0.2876(10) 0.8293(9) 0.171(9) Uiso 0.50 1 d PD N 1
H37A H 0.7469 0.2588 0.8213 0.257 Uiso 0.50 1 calc PR N 1
H37B H 0.7788 0.2893 0.8627 0.257 Uiso 0.50 1 calc PR N 1
H37C H 0.8022 0.2718 0.8156 0.257 Uiso 0.50 1 calc PR N 1
C38A C 0.7620(8) 0.3527(9) 0.8113(6) 0.113(5) Uiso 0.50 1 d PD N 1
N39C N 0.7429(10) 0.3999(11) 0.8000(10) 0.152(10) Uiso 0.50 1 d PD N 1
C37B C 0.7085(10) 0.3062(11) 0.8240(10) 0.189(11) Uiso 0.50 1 d PD O 2
H37D H 0.6916 0.2861 0.7975 0.284 Uiso 0.50 1 calc PR O 2
H37E H 0.6856 0.3187 0.8465 0.284 Uiso 0.50 1 calc PR O 2
H37F H 0.7314 0.2759 0.8381 0.284 Uiso 0.50 1 calc PR O 2
C38B C 0.7340(9) 0.3633(10) 0.8087(7) 0.122(6) Uiso 0.50 1 d PD O 2
N39D N 0.7559(6) 0.4044(7) 0.7937(6) 0.089(5) Uiso 0.50 1 d PD O 2
C40C C 0.5816(7) 0.3294(8) 0.1137(6) 0.132(6) Uiso 0.50 1 d PD P 1
H40C H 0.5505 0.3084 0.1124 0.198 Uiso 0.50 1 calc PR P 1
H40D H 0.6058 0.3001 0.1268 0.198 Uiso 0.50 1 calc PR P 1
H40E H 0.5897 0.3416 0.0827 0.198 Uiso 0.50 1 calc PR P 1
C41C C 0.5800(5) 0.3836(6) 0.1411(5) 0.089(4) Uiso 0.50 1 d PD P 1
N42C N 0.5828(5) 0.4352(7) 0.1589(5) 0.102(4) Uiso 0.50 1 d PD P 1
C40D C 0.6089(9) 0.3660(12) 0.1871(9) 0.083(7) Uiso 0.25 1 d PD Q 2
H40F H 0.6297 0.3484 0.1644 0.124 Uiso 0.25 1 calc PR Q 2
H40G H 0.5934 0.3311 0.2029 0.124 Uiso 0.25 1 calc PR Q 2
H40H H 0.6278 0.3915 0.2095 0.124 Uiso 0.25 1 calc PR Q 2
C41D C 0.5722(11) 0.4069(15) 0.1637(12) 0.101(10) Uiso 0.25 1 d PD Q 2
N42D N 0.5646(14) 0.4575(15) 0.1465(13) 0.153(14) Uiso 0.25 1 d PD Q 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0032 0.0015 '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 0.0013 0.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0108 0.0057 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0167 0.0096 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3525 0.8017 '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
N11 Fe1 N17B 73.7(4) . .
N17A Fe1 N11 82.3(4) . .
N17A Fe1 N28 84.0(4) . .
N17A Fe1 N34 90.5(4) . .
N17A Fe1 N45 171.9(4) . .
N17A Fe1 N51A 99.5(5) . .
N17A Fe1 N51B 91.0(5) . .
N28 Fe1 N11 103.09(17) . .
N28 Fe1 N17B 82.5(3) . .
N34 Fe1 N11 172.54(19) . .
N34 Fe1 N17B 99.3(4) . .
N34 Fe1 N28 78.19(18) . .
N34 Fe1 N45 85.53(18) . .
N34 Fe1 N51A 88.7(4) . .
N45 Fe1 N11 101.26(17) . .
N45 Fe1 N17B 173.9(3) . .
N45 Fe1 N28 102.16(18) . .
N51A Fe1 N11 90.3(4) . .
N51A Fe1 N17B 102.9(5) . .
N51A Fe1 N28 166.5(4) . .
N51A Fe1 N45 73.3(4) . .
N51B Fe1 N11 84.4(4) . .
N51B Fe1 N17B 93.8(5) . .
N51B Fe1 N28 170.3(4) . .
N51B Fe1 N34 93.6(4) . .
N51B Fe1 N45 82.2(4) . .
N15 Fe2 N22 74.21(18) . .
N15 Fe2 N62 108.88(16) . .
N15 Fe2 N68 84.91(16) . .
N15 Fe2 N96 104.59(15) . .
N15 Fe2 N02B 171.0(3) . .
N62 Fe2 N22 173.10(17) . .
N68 Fe2 N22 99.77(19) . .
N68 Fe2 N62 74.66(17) . .
N68 Fe2 N96 170.30(15) . .
N68 Fe2 N02B 97.3(3) . .
N96 Fe2 N22 81.31(18) . .
N96 Fe2 N62 103.49(17) . .
N96 Fe2 N02B 73.0(3) . .
N02A Fe2 N15 161.0(4) . .
N02A Fe2 N22 87.3(4) . .
N02A Fe2 N62 89.1(4) . .
N02A Fe2 N68 94.2(3) . .
N02A Fe2 N96 76.2(3) . .
N02B Fe2 N22 96.8(3) . .
N02B Fe2 N62 80.1(3) . .
N32 Fe3 N39A 72.8(3) 7_656 7_656
N32 Fe3 N73 166.26(17) 7_656 .
N32 Fe3 N79 108.83(17) 7_656 .
N32 Fe3 N85B 94.5(4) 7_656 .
N39A Fe3 N85B 102.4(4) 7_656 .
N39B Fe3 N32 75.3(3) 7_656 7_656
N39B Fe3 N73 91.1(3) 7_656 .
N39B Fe3 N79 166.3(4) 7_656 .
N39B Fe3 N85B 93.3(4) 7_656 .
N66 Fe3 N32 108.04(17) . 7_656
N66 Fe3 N39A 82.3(3) . 7_656
N66 Fe3 N39B 89.9(4) . 7_656
N66 Fe3 N73 72.73(17) . .
N66 Fe3 N79 100.79(16) . .
N66 Fe3 N85B 157.3(3) . .
N73 Fe3 N39A 93.9(3) . 7_656
N73 Fe3 N85B 84.8(4) . .
N79 Fe3 N39A 175.7(4) . 7_656
N79 Fe3 N73 84.16(18) . .
N79 Fe3 N85B 73.6(3) . .
N85A Fe3 N32 83.8(4) . 7_656
N85A Fe3 N39A 101.6(4) . 7_656
N85A Fe3 N39B 93.0(4) . 7_656
N85A Fe3 N66 168.2(4) . .
N85A Fe3 N73 95.7(4) . .
N85A Fe3 N79 74.8(3) . .
N49 Fe4 N56 73.59(17) 7_656 7_656
N83 Fe4 N49 108.21(16) 7_656 7_656
N83 Fe4 N56 83.58(17) 7_656 7_656
N83 Fe4 N90 73.55(17) 7_656 7_656
N83 Fe4 N100 106.95(16) 7_656 .
N83 Fe4 N107 169.12(18) 7_656 .
N90 Fe4 N49 166.45(16) 7_656 7_656
N90 Fe4 N56 93.49(18) 7_656 7_656
N100 Fe4 N49 107.20(16) . 7_656
N100 Fe4 N56 168.15(16) . 7_656
N100 Fe4 N90 84.59(17) . 7_656
N100 Fe4 N107 73.39(16) . .
N107 Fe4 N49 81.67(16) . 7_656
N107 Fe4 N56 95.23(17) . 7_656
N107 Fe4 N90 95.78(17) . 7_656
O6 Fe5 O6 180.00 7_656 .
O6 Fe5 O7 89.38(14) . .
O6 Fe5 O7 90.62(14) . 7_656
O6 Fe5 O8 90.28(15) . 7_656
O6 Fe5 O8 89.72(15) . .
O7 Fe5 O7 180.00 7_656 .
O7 Fe5 O8 90.12(16) . 7_656
O7 Fe5 O8 89.88(16) . .
O8 Fe5 O8 180.00 . 7_656
O9 C10 N11 120.2(5) . .
O9 C10 N15 120.0(5) . .
N15 C10 N11 119.8(5) . .
C10 N11 Fe1 126.7(4) . .
C12 N11 Fe1 116.0(4) . .
C12 N11 C10 117.1(5) . .
N11 C12 C13 125.4(5) . .
N11 C12 N16A 108.2(7) . .
N11 C12 N16B 121.8(7) . .
C13 C12 N16A 125.6(7) . .
N16B C12 C13 112.6(7) . .
C12 C13 H13 123.0 . .
C14 C13 C12 114.0(6) . .
C14 C13 H13 123.0 . .
C13 C14 N21 121.2(6) . .
N15 C14 C13 124.6(6) . .
N15 C14 N21 114.2(5) . .
C10 N15 Fe2 122.6(4) . .
C14 N15 Fe2 118.1(4) . .
C14 N15 C10 119.1(5) . .
N17A N16A C12 117.6(8) . .
C20A N16A C12 128.9(12) . .
C20A N16A N17A 112.8(12) . .
N16A N17A Fe1 115.5(8) . .
C18A N17A Fe1 143.2(10) . .
C18A N17A N16A 100.8(11) . .
N17A C18A H18A 124.0 . .
N17A C18A C19A 112.0(12) . .
C19A C18A H18A 124.0 . .
C18A C19A H19A 127.2 . .
C20A C19A C18A 105.5(12) . .
C20A C19A H19A 127.2 . .
N16A C20A C19A 108.9(13) . .
N16A C20A H20A 125.5 . .
C19A C20A H20A 125.5 . .
C12 N16B N17B 110.8(10) . .
C20B N16B C12 139.3(12) . .
C20B N16B N17B 109.9(10) . .
N16B N17B Fe1 114.6(7) . .
C18B N17B Fe1 135.6(11) . .
C18B N17B N16B 104.1(11) . .
N17B C18B H18B 125.1 . .
C19B C18B N17B 109.9(13) . .
C19B C18B H18B 125.1 . .
C18B C19B H19B 126.3 . .
C20B C19B C18B 107.4(12) . .
C20B C19B H19B 126.3 . .
N16B C20B H20B 125.8 . .
C19B C20B N16B 108.4(12) . .
C19B C20B H20B 125.8 . .
N22 N21 C14 118.1(5) . .
C25 N21 C14 130.6(5) . .
C25 N21 N22 111.1(5) . .
N21 N22 Fe2 112.8(4) . .
C23 N22 Fe2 136.2(5) . .
C23 N22 N21 104.5(5) . .
N22 C23 H23 124.2 . .
N22 C23 C24 111.5(6) . .
C24 C23 H23 124.2 . .
C23 C24 H24 127.5 . .
C25 C24 C23 105.0(6) . .
C25 C24 H24 127.5 . .
N21 C25 C24 107.8(6) . .
N21 C25 H25 126.1 . .
C24 C25 H25 126.1 . .
O26 C27 N28 120.9(5) . .
O26 C27 N32 119.2(5) . .
N32 C27 N28 119.8(5) . .
C27 N28 Fe1 126.4(4) . .
C29 N28 Fe1 115.4(4) . .
C29 N28 C27 117.9(5) . .
N28 C29 C30 124.9(5) . .
N28 C29 N33 114.2(5) . .
C30 C29 N33 120.8(5) . .
C29 C30 H30 123.1 . .
C31 C30 C29 113.9(5) . .
C31 C30 H30 123.1 . .
C30 C31 N38B 120.5(6) . .
N32 C31 C30 124.7(5) . .
N32 C31 N38A 114.9(6) . .
N32 C31 N38B 113.7(6) . .
N38A C31 C30 120.0(7) . .
C27 N32 Fe3 123.6(4) . 7_656
C31 N32 Fe3 117.4(4) . 7_656
C31 N32 C27 118.7(5) . .
N34 N33 C29 117.8(4) . .
N34 N33 C37 110.4(5) . .
C37 N33 C29 131.6(5) . .
N33 N34 Fe1 114.0(3) . .
C35 N34 Fe1 139.6(4) . .
C35 N34 N33 106.1(5) . .
N34 C35 H35 124.7 . .
N34 C35 C36 110.6(6) . .
C36 C35 H35 124.7 . .
C35 C36 H36 127.0 . .
C37 C36 C35 106.0(5) . .
C37 C36 H36 127.0 . .
N33 C37 H37 126.6 . .
C36 C37 N33 106.9(5) . .
C36 C37 H37 126.6 . .
N39A N38A C31 119.2(10) . .
C42A N38A C31 134.9(10) . .
C42A N38A N39A 105.2(10) . .
N38A N39A Fe3 111.7(8) . 7_656
C40A N39A Fe3 135.9(10) . 7_656
C40A N39A N38A 111.5(12) . .
N39A C40A H40A 126.9 . .
N39A C40A C41A 106.1(12) . .
C41A C40A H40A 126.9 . .
C40A C41A H41A 126.6 . .
C42A C41A C40A 106.8(12) . .
C42A C41A H41A 126.6 . .
N38A C42A C41A 110.2(11) . .
N38A C42A H42A 124.9 . .
C41A C42A H42A 124.9 . .
N39B N38B C31 119.1(9) . .
N39B N38B C42B 114.3(10) . .
C42B N38B C31 126.3(10) . .
N38B N39B Fe3 113.6(8) . 7_656
C40B N39B Fe3 144.4(11) . 7_656
C40B N39B N38B 100.4(12) . .
N39B C40B H40B 122.4 . .
N39B C40B C41B 115.1(14) . .
C41B C40B H40B 122.4 . .
C40B C41B H41B 127.4 . .
C42B C41B C40B 105.1(13) . .
C42B C41B H41B 127.4 . .
N38B C42B H42B 127.6 . .
C41B C42B N38B 104.9(11) . .
C41B C42B H42B 127.6 . .
O43 C44 N45 120.3(5) . .
O43 C44 N49 119.2(5) . .
N49 C44 N45 120.5(4) . .
C44 N45 Fe1 126.6(3) . .
C46 N45 Fe1 116.1(4) . .
C46 N45 C44 117.1(5) . .
N45 C46 C47 125.1(5) . .
N45 C46 N50B 110.2(6) . .
C47 C46 N50B 124.7(6) . .
N50A C46 N45 120.0(7) . .
N50A C46 C47 114.7(7) . .
C46 C47 H47 122.9 . .
C48 C47 C46 114.1(5) . .
C48 C47 H47 122.9 . .
C47 C48 N55 121.1(5) . .
N49 C48 C47 124.9(5) . .
N49 C48 N55 113.9(5) . .
C44 N49 Fe4 123.1(3) . 7_656
C48 N49 Fe4 117.9(4) . 7_656
C48 N49 C44 118.2(5) . .
C46 N50A N51A 112.4(10) . .
C46 N50A C54A 139.8(12) . .
C54A N50A N51A 107.8(12) . .
N50A N51A Fe1 117.7(9) . .
C52A N51A Fe1 136.2(13) . .
C52A N51A N50A 105.8(14) . .
N51A C52A H52A 124.4 . .
C53A C52A N51A 111.2(15) . .
C53A C52A H52A 124.4 . .
C52A C53A H53A 127.6 . .
C52A C53A C54A 104.9(13) . .
C54A C53A H53A 127.6 . .
N50A C54A C53A 110.4(11) . .
N50A C54A H54A 124.8 . .
C53A C54A H54A 124.8 . .
N51B N50B C46 119.4(10) . .
N51B N50B C54B 106.5(12) . .
C54B N50B C46 134.1(12) . .
N50B N51B Fe1 112.0(9) . .
C52B N51B Fe1 142.5(12) . .
C52B N51B N50B 105.3(13) . .
N51B C52B H52B 123.9 . .
N51B C52B C53B 112.2(16) . .
C53B C52B H52B 123.9 . .
C52B C53B H53B 127.2 . .
C54B C53B C52B 105.7(16) . .
C54B C53B H53B 127.2 . .
N50B C54B H54B 124.9 . .
C53B C54B N50B 110.2(15) . .
C53B C54B H54B 124.9 . .
N56 N55 C48 119.9(4) . .
N56 N55 C59 110.2(5) . .
C59 N55 C48 129.8(5) . .
N55 N56 Fe4 113.3(3) . 7_656
C57 N56 Fe4 139.8(5) . 7_656
C57 N56 N55 105.6(5) . .
N56 C57 H57 124.1 . .
N56 C57 C58 111.9(6) . .
C58 C57 H57 124.1 . .
C57 C58 H58 127.3 . .
C59 C58 C57 105.5(6) . .
C59 C58 H58 127.3 . .
N55 C59 H59 126.6 . .
C58 C59 N55 106.8(6) . .
C58 C59 H59 126.6 . .
O60 C61 N62 120.2(5) . .
O60 C61 N66 118.7(5) . .
N66 C61 N62 121.1(5) . .
C61 N62 Fe2 124.8(3) . .
C63 N62 Fe2 117.2(4) . .
C63 N62 C61 117.6(5) . .
N62 C63 C64 124.7(5) . .
N62 C63 N67 114.4(5) . .
C64 C63 N67 120.8(5) . .
C63 C64 H64 122.9 . .
C63 C64 C65 114.2(5) . .
C65 C64 H64 122.9 . .
C64 C65 N72 120.9(5) . .
N66 C65 C64 124.4(5) . .
N66 C65 N72 114.6(5) . .
C61 N66 Fe3 123.4(3) . .
C65 N66 Fe3 118.6(4) . .
C65 N66 C61 117.9(5) . .
N68 N67 C63 119.1(4) . .
N68 N67 C71 111.4(5) . .
C71 N67 C63 129.4(5) . .
N67 N68 Fe2 113.6(3) . .
C69 N68 Fe2 139.0(4) . .
C69 N68 N67 105.2(5) . .
N68 C69 H69 124.5 . .
N68 C69 C70 111.1(6) . .
C70 C69 H69 124.5 . .
C69 C70 H70 127.0 . .
C71 C70 C69 106.1(6) . .
C71 C70 H70 127.0 . .
N67 C71 H71 126.9 . .
C70 C71 N67 106.2(6) . .
C70 C71 H71 126.9 . .
N73 N72 C65 118.6(4) . .
N73 N72 C76 111.0(5) . .
C76 N72 C65 130.3(5) . .
N72 N73 Fe3 112.1(4) . .
C74 N73 Fe3 138.6(5) . .
C74 N73 N72 106.1(5) . .
N73 C74 H74 124.8 . .
N73 C74 C75 110.4(6) . .
C75 C74 H74 124.8 . .
C74 C75 H75 127.3 . .
C76 C75 C74 105.4(6) . .
C76 C75 H75 127.3 . .
N72 C76 C75 107.1(6) . .
N72 C76 H76 126.4 . .
C75 C76 H76 126.4 . .
O77 C78 N79 120.5(5) . .
O77 C78 N83 118.9(5) . .
N79 C78 N83 120.5(5) . .
C78 N79 Fe3 125.6(4) . .
C80 N79 Fe3 116.2(4) . .
C80 N79 C78 118.1(5) . .
N79 C80 C81 125.1(5) . .
N79 C80 N84A 110.8(7) . .
N79 C80 N84B 118.6(6) . .
C81 C80 N84A 123.0(7) . .
C81 C80 N84B 114.8(7) . .
C80 C81 H81 123.6 . .
C80 C81 C82 112.8(6) . .
C82 C81 H81 123.6 . .
C81 C82 N89 119.6(6) . .
N83 C82 C81 125.6(5) . .
N83 C82 N89 114.8(5) . .
C78 N83 Fe4 123.6(4) . 7_656
C82 N83 Fe4 118.6(3) . 7_656
C82 N83 C78 117.7(5) . .
N85A N84A C80 119.2(9) . .
C88A N84A C80 127.7(11) . .
C88A N84A N85A 110.9(11) . .
N84A N85A Fe3 114.8(8) . .
C86A N85A Fe3 139.1(9) . .
C86A N85A N84A 105.6(11) . .
N85A C86A H86A 124.4 . .
N85A C86A C87A 111.2(13) . .
C87A C86A H86A 124.4 . .
C86A C87A H87A 128.0 . .
C86A C87A C88A 104.0(13) . .
C88A C87A H87A 128.0 . .
N84A C88A C87A 107.8(13) . .
N84A C88A H88A 126.1 . .
C87A C88A H88A 126.1 . .
N85B N84B C80 116.1(8) . .
C88B N84B C80 133.9(9) . .
C88B N84B N85B 110.0(10) . .
N84B N85B Fe3 114.6(8) . .
C86B N85B Fe3 140.1(9) . .
C86B N85B N84B 105.3(11) . .
N85B C86B H86B 125.2 . .
N85B C86B C87B 109.5(12) . .
C87B C86B H86B 125.2 . .
C86B C87B H87B 126.3 . .
C88B C87B C86B 107.4(12) . .
C88B C87B H87B 126.3 . .
N84B C88B H88B 126.4 . .
C87B C88B N84B 107.2(12) . .
C87B C88B H88B 126.4 . .
N90 N89 C82 118.7(5) . .
N90 N89 C93 111.2(5) . .
C93 N89 C82 130.0(6) . .
N89 N90 Fe4 114.3(3) . 7_656
C91 N90 Fe4 140.0(5) . 7_656
C91 N90 N89 105.5(5) . .
N90 C91 H91 124.4 . .
N90 C91 C92 111.2(6) . .
C92 C91 H91 124.4 . .
C91 C92 H92 127.1 . .
C93 C92 C91 105.8(6) . .
C93 C92 H92 127.1 . .
N89 C93 C92 106.4(7) . .
N89 C93 H93 126.8 . .
C92 C93 H93 126.8 . .
O94 C95 N96 119.7(5) . .
O94 C95 N100 119.9(4) . .
N96 C95 N100 120.4(4) . .
C95 N96 Fe2 125.2(3) . .
C97 N96 Fe2 116.7(3) . .
C97 N96 C95 118.0(5) . .
N96 C97 C98 124.7(5) . .
N96 C97 N01A 111.6(6) . .
N96 C97 N01B 117.3(6) . .
C98 C97 N01A 122.6(6) . .
N01B C97 C98 117.7(6) . .
C97 C98 H98 123.2 . .
C99 C98 C97 113.5(5) . .
C99 C98 H98 123.2 . .
C98 C99 N106 120.4(5) . .
N100 C99 C98 125.4(5) . .
N100 C99 N106 114.1(4) . .
C95 N100 Fe4 123.7(3) . .
C99 N100 Fe4 118.4(3) . .
C99 N100 C95 117.6(4) . .
N02A N01A C97 120.4(9) . .
N02A N01A C05A 114.5(10) . .
C05A N01A C97 124.7(10) . .
N01A N02A Fe2 113.4(8) . .
C03A N02A Fe2 142.0(9) . .
C03A N02A N01A 101.2(10) . .
N02A C03A H03A 122.0 . .
N02A C03A C04A 115.9(12) . .
C04A C03A H03A 122.0 . .
C03A C04A H04A 128.4 . .
C03A C04A C05A 103.1(12) . .
C05A C04A H04A 128.4 . .
N01A C05A C04A 105.2(11) . .
N01A C05A H05A 127.4 . .
C04A C05A H05A 127.4 . .
N02B N01B C97 115.7(8) . .
C05B N01B C97 134.7(10) . .
C05B N01B N02B 109.5(9) . .
N01B N02B Fe2 115.3(7) . .
C03B N02B Fe2 136.7(9) . .
C03B N02B N01B 106.3(10) . .
N02B C03B H03B 125.1 . .
N02B C03B C04B 109.8(12) . .
C04B C03B H03B 125.1 . .
C03B C04B H04B 127.2 . .
C05B C04B C03B 105.5(12) . .
C05B C04B H04B 127.2 . .
N01B C05B C04B 108.7(12) . .
N01B C05B H05B 125.6 . .
C04B C05B H05B 125.6 . .
N107 N106 C99 119.0(4) . .
N107 N106 C110 112.5(5) . .
C110 N106 C99 128.5(5) . .
N106 N107 Fe4 114.6(3) . .
C108 N107 Fe4 139.3(4) . .
C108 N107 N106 104.3(5) . .
N107 C108 H108 123.9 . .
N107 C108 C109 112.1(6) . .
C109 C108 H108 123.9 . .
C108 C109 H109 127.2 . .
C110 C109 C108 105.6(6) . .
C110 C109 H109 127.2 . .
N106 C110 C109 105.5(6) . .
N106 C110 H110 127.3 . .
C109 C110 H110 127.3 . .
F112 B111 F13A 120.9(12) . .
F112 B111 F14A 93.9(10) . .
F13A B111 F14A 95.0(11) . .
F15A B111 F112 107.6(11) . .
F15A B111 F13A 129.7(14) . .
F15A B111 F14A 94.3(12) . .
F112 B111 F13B 94.2(10) . .
F112 B111 F15B 115.3(10) . .
F14B B111 F112 128.0(14) . .
F14B B111 F13B 101.4(12) . .
F14B B111 F15B 112.7(13) . .
F15B B111 F13B 93.9(11) . .
F18A B16A F17A 109.2(11) . .
F18A B16A F19A 117.5(12) . .
F18A B16A F20A 109.2(11) . .
F19A B16A F17A 108.7(11) . .
F19A B16A F20A 108.4(11) . .
F20A B16A F17A 102.8(10) . .
F17B B16B F18B 109.1(12) . .
F17B B16B F19B 108.1(12) . .
F19B B16B F18B 107.2(12) . .
F20B B16B F17B 109.0(12) . .
F20B B16B F18B 106.7(12) . .
F20B B16B F19B 116.6(13) . .
F17C B16C F18C 110.4(13) . .
F17C B16C F19C 111.4(12) . .
F17C B16C F20C 111.2(13) . .
F18C B16C F19C 105.1(12) . .
F20C B16C F18C 108.3(13) . .
F20C B16C F19C 110.2(13) . .
F23A B21A F22A 107.6(15) . .
F23A B21A F24A 106.2(14) . .
F23A B21A F25A 119.2(16) . .
F24A B21A F22A 106.9(15) . .
F24A B21A F25A 109.6(15) . .
F25A B21A F22A 106.7(14) . .
F22B B21B F23B 108.9(12) . .
F22B B21B F24B 108.0(12) . .
F22B B21B F25B 111.1(13) . .
F24B B21B F23B 108.8(12) . .
F25B B21B F23B 110.9(11) . .
F25B B21B F24B 109.0(11) . .
F22C B21C F24C 110.7(13) . .
F22C B21C F25C 104.9(13) . .
F23C B21C F22C 116.3(16) . .
F23C B21C F24C 113.2(14) . .
F23C B21C F25C 105.4(13) . .
F24C B21C F25C 105.3(14) . .
F127 B126 F128 111.7(14) . .
F127 B126 F129 109.1(14) . .
F127 B126 F130 109.7(13) . .
F129 B126 F128 104.5(13) . .
F129 B126 F130 117.8(15) . .
F130 B126 F128 103.8(12) . .
N33A C32A C31A 175(2) . .
H31D C31B H31E 109.5 . .
H31D C31B H31F 109.5 . .
H31E C31B H31F 109.5 . .
C32B C31B H31D 109.5 . .
C32B C31B H31E 109.5 . .
C32B C31B H31F 109.5 . .
N33B C32B C31B 170(3) . .
H13A C134 H13B 109.5 . .
H13A C134 H13C 109.5 . .
H13B C134 H13C 109.5 . .
C135 C134 H13A 109.5 . .
C135 C134 H13B 109.5 . .
C135 C134 H13C 109.5 . .
N136 C135 C134 173.6(17) . .
N39C C38A C37A 165(3) . .
H37D C37B H37E 109.5 . .
H37D C37B H37F 109.5 . .
H37E C37B H37F 109.5 . .
C38B C37B H37D 109.5 . .
C38B C37B H37E 109.5 . .
C38B C37B H37F 109.5 . .
N39D C38B C37B 174(3) . .
N42C C41C C40C 168.8(19) . .
H40F C40D H40G 109.5 . .
H40F C40D H40H 109.5 . .
H40G C40D H40H 109.5 . .
C41D C40D H40F 109.5 . .
C41D C40D H40G 109.5 . .
C41D C40D H40H 109.5 . .
N42D C41D C40D 145(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N11 2.079(5) .
Fe1 N17A 1.829(12) .
Fe1 N17B 2.211(12) .
Fe1 N28 2.078(4) .
Fe1 N34 2.017(4) .
Fe1 N45 2.068(5) .
Fe1 N51A 2.031(14) .
Fe1 N51B 1.995(13) .
Fe2 N15 2.158(4) .
Fe2 N22 2.189(5) .
Fe2 N62 2.182(4) .
Fe2 N68 2.164(5) .
Fe2 N96 2.180(4) .
Fe2 N02A 2.126(11) .
Fe2 N02B 2.180(10) .
Fe3 N32 2.184(5) 7_656
Fe3 N39A 2.236(12) 7_656
Fe3 N39B 2.169(12) 7_656
Fe3 N66 2.168(4) .
Fe3 N73 2.231(5) .
Fe3 N79 2.207(5) .
Fe3 N85A 2.072(11) .
Fe3 N85B 2.274(12) .
Fe4 N49 2.192(4) 7_656
Fe4 N56 2.193(4) 7_656
Fe4 N83 2.177(4) 7_656
Fe4 N90 2.189(5) 7_656
Fe4 N100 2.182(4) .
Fe4 N107 2.187(4) .
Fe5 O6 2.002(3) .
Fe5 O7 2.007(4) .
Fe5 O8 2.008(4) .
O9 C10 1.246(7) .
C10 N11 1.391(7) .
C10 N15 1.368(7) .
N11 C12 1.328(8) .
C12 C13 1.384(10) .
C12 N16A 1.506(13) .
C12 N16B 1.353(12) .
C13 H13 0.9500 .
C13 C14 1.352(8) .
C14 N15 1.331(7) .
C14 N21 1.418(8) .
N16A N17A 1.415(17) .
N16A C20A 1.286(16) .
N17A C18A 1.367(15) .
C18A H18A 0.9500 .
C18A C19A 1.38(2) .
C19A H19A 0.9500 .
C19A C20A 1.356(18) .
C20A H20A 0.9500 .
N16B N17B 1.373(17) .
N16B C20B 1.343(17) .
N17B C18B 1.372(16) .
C18B H18B 0.9500 .
C18B C19B 1.36(2) .
C19B H19B 0.9500 .
C19B C20B 1.335(18) .
C20B H20B 0.9500 .
N21 N22 1.361(7) .
N21 C25 1.348(8) .
N22 C23 1.334(8) .
C23 H23 0.9500 .
C23 C24 1.392(10) .
C24 H24 0.9500 .
C24 C25 1.356(10) .
C25 H25 0.9500 .
O26 C27 1.247(6) .
C27 N28 1.375(7) .
C27 N32 1.375(7) .
N28 C29 1.331(7) .
C29 C30 1.379(8) .
C29 N33 1.399(7) .
C30 H30 0.9500 .
C30 C31 1.364(8) .
C31 N32 1.327(7) .
C31 N38A 1.360(12) .
C31 N38B 1.462(12) .
N33 N34 1.367(6) .
N33 C37 1.373(7) .
N34 C35 1.326(7) .
C35 H35 0.9500 .
C35 C36 1.406(9) .
C36 H36 0.9500 .
C36 C37 1.367(9) .
C37 H37 0.9500 .
N38A N39A 1.351(16) .
N38A C42A 1.328(16) .
N39A C40A 1.316(17) .
C40A H40A 0.9500 .
C40A C41A 1.370(18) .
C41A H41A 0.9500 .
C41A C42A 1.350(18) .
C42A H42A 0.9500 .
N38B N39B 1.360(16) .
N38B C42B 1.389(16) .
N39B C40B 1.332(19) .
C40B H40B 0.9500 .
C40B C41B 1.39(2) .
C41B H41B 0.9500 .
C41B C42B 1.350(19) .
C42B H42B 0.9500 .
O43 C44 1.245(6) .
C44 N45 1.389(7) .
C44 N49 1.385(7) .
N45 C46 1.335(7) .
C46 C47 1.392(8) .
C46 N50A 1.234(14) .
C46 N50B 1.538(12) .
C47 H47 0.9500 .
C47 C48 1.362(8) .
C48 N49 1.334(7) .
C48 N55 1.396(7) .
N50A N51A 1.418(19) .
N50A C54A 1.356(16) .
N51A C52A 1.39(2) .
C52A H52A 0.9500 .
C52A C53A 1.38(2) .
C53A H53A 0.9500 .
C53A C54A 1.41(2) .
C54A H54A 0.9500 .
N50B N51B 1.363(19) .
N50B C54B 1.380(17) .
N51B C52B 1.29(2) .
C52B H52B 0.9500 .
C52B C53B 1.37(3) .
C53B H53B 0.9500 .
C53B C54B 1.26(3) .
C54B H54B 0.9500 .
N55 N56 1.360(7) .
N55 C59 1.376(7) .
N56 C57 1.322(8) .
C57 H57 0.9500 .
C57 C58 1.385(9) .
C58 H58 0.9500 .
C58 C59 1.367(10) .
C59 H59 0.9500 .
O60 C61 1.257(6) .
C61 N62 1.372(7) .
C61 N66 1.371(7) .
N62 C63 1.335(7) .
C63 C64 1.366(8) .
C63 N67 1.409(7) .
C64 H64 0.9500 .
C64 C65 1.389(8) .
C65 N66 1.322(7) .
C65 N72 1.401(7) .
N67 N68 1.370(7) .
N67 C71 1.371(7) .
N68 C69 1.328(8) .
C69 H69 0.9500 .
C69 C70 1.406(9) .
C70 H70 0.9500 .
C70 C71 1.371(9) .
C71 H71 0.9500 .
N72 N73 1.353(7) .
N72 C76 1.360(8) .
N73 C74 1.326(8) .
C74 H74 0.9500 .
C74 C75 1.410(10) .
C75 H75 0.9500 .
C75 C76 1.365(10) .
C76 H76 0.9500 .
O77 C78 1.250(6) .
C78 N79 1.368(7) .
C78 N83 1.388(7) .
N79 C80 1.328(8) .
C80 C81 1.387(9) .
C80 N84A 1.421(12) .
C80 N84B 1.448(11) .
C81 H81 0.9500 .
C81 C82 1.389(9) .
C82 N83 1.316(7) .
C82 N89 1.408(7) .
N84A N85A 1.351(15) .
N84A C88A 1.341(17) .
N85A C86A 1.349(17) .
C86A H86A 0.9500 .
C86A C87A 1.38(2) .
C87A H87A 0.9500 .
C87A C88A 1.40(2) .
C88A H88A 0.9500 .
N84B N85B 1.354(14) .
N84B C88B 1.349(15) .
N85B C86B 1.313(16) .
C86B H86B 0.9500 .
C86B C87B 1.380(18) .
C87B H87B 0.9500 .
C87B C88B 1.303(18) .
C88B H88B 0.9500 .
N89 N90 1.360(7) .
N89 C93 1.361(9) .
N90 C91 1.321(7) .
C91 H91 0.9500 .
C91 C92 1.393(10) .
C92 H92 0.9500 .
C92 C93 1.372(10) .
C93 H93 0.9500 .
O94 C95 1.245(6) .
C95 N96 1.366(7) .
C95 N100 1.383(7) .
N96 C97 1.328(6) .
C97 C98 1.377(8) .
C97 N01A 1.489(12) .
C97 N01B 1.370(11) .
C98 H98 0.9500 .
C98 C99 1.372(8) .
C99 N100 1.317(7) .
C99 N106 1.419(7) .
N01A N02A 1.338(16) .
N01A C05A 1.366(16) .
N02A C03A 1.329(17) .
C03A H03A 0.9500 .
C03A C04A 1.372(19) .
C04A H04A 0.9500 .
C04A C05A 1.392(19) .
C05A H05A 0.9500 .
N01B N02B 1.370(15) .
N01B C05B 1.341(15) .
N02B C03B 1.324(15) .
C03B H03B 0.9500 .
C03B C04B 1.403(19) .
C04B H04B 0.9500 .
C04B C05B 1.346(18) .
C05B H05B 0.9500 .
N106 N107 1.339(6) .
N106 C110 1.363(8) .
N107 C108 1.329(7) .
C108 H108 0.9500 .
C108 C109 1.374(9) .
C109 H109 0.9500 .
C109 C110 1.372(10) .
C110 H110 0.9500 .
B111 F112 1.331(11) .
B111 F13A 1.341(14) .
B111 F14A 1.626(15) .
B111 F15A 1.307(13) .
B111 F13B 1.556(15) .
B111 F14B 1.317(14) .
B111 F15B 1.415(14) .
B16A F17A 1.418(14) .
B16A F18A 1.324(15) .
B16A F19A 1.394(14) .
B16A F20A 1.405(14) .
B16B F17B 1.382(15) .
B16B F18B 1.422(15) .
B16B F19B 1.396(15) .
B16B F20B 1.368(16) .
B16C F17C 1.345(15) .
B16C F18C 1.399(15) .
B16C F19C 1.403(14) .
B16C F20C 1.369(16) .
B21A F22A 1.415(19) .
B21A F23A 1.385(18) .
B21A F24A 1.396(19) .
B21A F25A 1.403(18) .
B21B F22B 1.354(15) .
B21B F23B 1.381(15) .
B21B F24B 1.378(14) .
B21B F25B 1.371(14) .
B21C F22C 1.380(16) .
B21C F23C 1.338(17) .
B21C F24C 1.420(16) .
B21C F25C 1.422(17) .
B126 F127 1.322(16) .
B126 F128 1.431(17) .
B126 F129 1.357(16) .
B126 F130 1.373(16) .
C31A H31A 0.9800 .
C31A H31B 0.9800 .
C31A H31C 0.9800 .
C31A C32A 1.466(15) .
C32A N33A 1.129(14) .
C31B H31D 0.9800 .
C31B H31E 0.9800 .
C31B H31F 0.9800 .
C31B C32B 1.478(17) .
C32B N33B 1.131(16) .
C134 H13A 0.9800 .
C134 H13B 0.9800 .
C134 H13C 0.9800 .
C134 C135 1.46(2) .
C135 N136 1.092(16) .
C37A H37A 0.9800 .
C37A H37B 0.9800 .
C37A H37C 0.9800 .
C37A C38A 1.492(15) .
C38A N39C 1.166(16) .
C37B H37D 0.9800 .
C37B H37E 0.9800 .
C37B H37F 0.9800 .
C37B C38B 1.479(16) .
C38B N39D 1.158(15) .
C40C H40C 0.9800 .
C40C H40D 0.9800 .
C40C H40E 0.9800 .
C40C C41C 1.391(14) .
C41C N42C 1.201(14) .
C40D H40F 0.9800 .
C40D H40G 0.9800 .
C40D H40H 0.9800 .
C40D C41D 1.481(18) .
C41D N42D 1.188(19) .
