#------------------------------------------------------------------------------
#$Date: 2020-01-04 05:36:38 +0200 (Sat, 04 Jan 2020) $
#$Revision: 246564 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/91/4129160.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_4129160
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             2018-06-05
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 93.17(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.138(12)
_cell_length_b                   20.942(11)
_cell_length_c                   29.140(17)
_cell_measurement_reflns_used    13269
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.20
_cell_measurement_theta_min      1.61
_cell_volume                     17145(15)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0617
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            125210
_diffrn_reflns_theta_full        24.82
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.18
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.789
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.971
_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    1.624
_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         1.489
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1254
_refine_ls_number_reflns         21605
_refine_ls_number_restraints     117
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0805
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1903P)²+7.7348P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2590
_refine_ls_wR_factor_ref         0.2741
_reflns_number_gt                15952
_reflns_number_total             21605
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9b08862_si_004.cif
_cod_data_source_block           ic78100
_cod_depositor_comments
'Adding full bibliography for 4129157--4129168.cif.'
_cod_database_code               4129160
_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, All O(H,H) groups
2. Restrained distances
 B11A-F112 = B11A-F13A = B11A-F14A = B11A-F15A
 1.39011 with sigma of 0.02
 B11B-F112 = B11B-F13B = B11B-F14B = B11B-F15B
 1.39011 with sigma of 0.02
 F112-F13A = F112-F14A = F112-F15A = F13A-F14A = F13A-F15A = F14A-F15A
 2.27005 with sigma of 0.02
 F112-F13B = F112-F14B = F112-F15B = F13B-F14B = F13B-F15B = F14B-F15B
 2.27005 with sigma of 0.02
 B16A-F17A = B16A-F18A = B16A-F19A = B16A-F20A
 1.39011 with sigma of 0.02
 B16B-F17B = B16B-F18B = B16B-F19B = B16B-F20B
 1.39011 with sigma of 0.02
 B16C-F17C = B16C-F18C = B16C-F19C = B16C-F20C
 1.39011 with sigma of 0.02
 F17A-F18A = F17A-F19A = F17A-F20A = F18A-F19A = F18A-F20A = F19A-F20A
 2.27005 with sigma of 0.02
 F17B-F18B = F17B-F19B = F17B-F20B = F18B-F19B = F18B-F20B = F19B-F20B
 2.27005 with sigma of 0.02
 F17C-F18C = F17C-F19C = F17C-F20C = F18C-F19C = F18C-F20C = F19C-F20C
 2.27005 with sigma of 0.02
 B21A-F22A = B21A-F23A = B21A-F24A = B21A-F25A
 1.39011 with sigma of 0.02
 B21B-F22B = B21B-F23B = B21B-F24B = B21B-F25B
 1.39011 with sigma of 0.02
 B21C-F22C = B21C-F23C = B21C-F24C = B21C-F25C
 1.39011 with sigma of 0.02
 F22A-F23A = F22A-F24A = F22A-F25A = F23A-F24A = F23A-F25A = F24A-F25A
 2.27005 with sigma of 0.02
 F22B-F23B = F22B-F24B = F22B-F25B = F23B-F24B = F23B-F25B = F24B-F25B
 2.27005 with sigma of 0.02
 F22C-F23C = F22C-F24C = F22C-F25C = F23C-F24C = F23C-F25C = F24C-F25C
 2.27005 with sigma of 0.02
 B126-F127 = B126-F128 = B126-F129 = B126-F130
 1.39011 with sigma of 0.02
 F127-F128 = F127-F129 = F127-F130 = F128-F129 = F128-F130 = F129-F130
 2.27005 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
 O6-H6A = O6-H6B = O7-H7A = O7-H7B = O8-H8A = O8-H8B
 0.9 with sigma of 0.01
 H6A-H6B = H7A-H7B = H8A-H8B
 1.56 with sigma of 0.01
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) B11A(0.5) F13A(0.5) F14A(0.5)
 F15A(0.5) B11B(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 0.68726(2) 0.14322(2) 0.664530(18) 0.05328(16) Uani 1 1 d . . .
Fe2 Fe 0.729121(16) 0.42947(2) 0.627381(18) 0.04845(15) Uani 1 1 d . . .
Fe3 Fe 0.627238(19) 0.43235(2) 0.430165(19) 0.05378(16) Uani 1 1 d . . .
Fe4 Fe 0.917761(17) 0.35905(2) 0.530225(18) 0.04966(15) Uani 1 1 d . . .
Fe5 Fe 0.7500 0.2500 0.5000 0.04702(18) Uani 1 2 d S . .
O6 O 0.76536(8) 0.34221(11) 0.49260(9) 0.0527(6) Uani 1 1 d D . .
H6A H 0.7453(12) 0.3732(15) 0.5006(16) 0.079 Uiso 1 1 d D . .
H6B H 0.7907(11) 0.3516(19) 0.4763(15) 0.079 Uiso 1 1 d D . .
O7 O 0.69016(8) 0.27428(12) 0.52996(9) 0.0514(5) Uani 1 1 d D . .
H7A H 0.6908(14) 0.280(2) 0.5604(4) 0.077 Uiso 1 1 d D . .
H7B H 0.6627(9) 0.280(2) 0.5127(11) 0.077 Uiso 1 1 d D . .
O8 O 0.78550(9) 0.25010(11) 0.56124(9) 0.0514(5) Uani 1 1 d D . .
H8A H 0.7996(16) 0.2842(11) 0.5751(13) 0.077 Uiso 1 1 d D . .
H8B H 0.7883(17) 0.2117(9) 0.5749(13) 0.077 Uiso 1 1 d D . .
O9 O 0.68181(8) 0.28808(11) 0.61829(9) 0.0518(5) Uani 1 1 d . . .
C10 C 0.71618(13) 0.28369(16) 0.64690(13) 0.0527(8) Uani 1 1 d . . .
N11 N 0.72628(12) 0.22672(14) 0.66959(11) 0.0570(7) Uani 1 1 d . A .
C12 C 0.76287(18) 0.22609(19) 0.70008(15) 0.0673(10) Uani 1 1 d . . .
C13 C 0.79252(18) 0.2775(2) 0.71131(16) 0.0724(11) Uani 1 1 d . A .
H13 H 0.8188 0.2750 0.7332 0.087 Uiso 1 1 calc R . .
C14 C 0.78016(13) 0.33202(19) 0.68771(14) 0.0589(8) Uani 1 1 d . . .
N15 N 0.74436(10) 0.33644(14) 0.65631(11) 0.0541(7) Uani 1 1 d . A .
N16A N 0.7614(3) 0.1649(3) 0.7267(2) 0.0522(15) Uiso 0.50 1 d P A 1
N17A N 0.7280(3) 0.1195(3) 0.7138(2) 0.0475(15) Uiso 0.50 1 d P A 1
C18A C 0.7408(3) 0.0686(4) 0.7397(3) 0.0547(17) Uiso 0.50 1 d P A 1
H18A H 0.7244 0.0289 0.7391 0.066 Uiso 0.50 1 calc PR A 1
C19A C 0.7806(3) 0.0817(4) 0.7670(3) 0.068(2) Uiso 0.50 1 d P A 1
H19A H 0.7965 0.0534 0.7883 0.081 Uiso 0.50 1 calc PR A 1
C20A C 0.7930(4) 0.1425(4) 0.7582(3) 0.0658(19) Uiso 0.50 1 d P A 1
H20A H 0.8194 0.1650 0.7719 0.079 Uiso 0.50 1 calc PR A 1
N16B N 0.7777(3) 0.1707(3) 0.7207(2) 0.0561(17) Uiso 0.50 1 d P A 2
N17B N 0.7441(3) 0.1250(4) 0.7170(2) 0.0532(17) Uiso 0.50 1 d P A 2
C18B C 0.7620(4) 0.0742(4) 0.7379(3) 0.0615(19) Uiso 0.50 1 d P A 2
H18B H 0.7458 0.0347 0.7408 0.074 Uiso 0.50 1 calc PR A 2
C19B C 0.8075(4) 0.0867(5) 0.7550(3) 0.071(2) Uiso 0.50 1 d P A 2
H19B H 0.8287 0.0576 0.7705 0.085 Uiso 0.50 1 calc PR A 2
C20B C 0.8162(4) 0.1490(4) 0.7452(3) 0.066(2) Uiso 0.50 1 d P A 2
H20B H 0.8440 0.1725 0.7540 0.080 Uiso 0.50 1 calc PR A 2
N21 N 0.80561(12) 0.38927(16) 0.69619(12) 0.0629(8) Uani 1 1 d . A .
N22 N 0.78510(12) 0.44463(16) 0.67995(13) 0.0626(8) Uani 1 1 d . A .
C23 C 0.81871(17) 0.4895(2) 0.68895(17) 0.0733(11) Uani 1 1 d . . .
H23 H 0.8153 0.5332 0.6809 0.088 Uiso 1 1 calc R C .
C24 C 0.85937(17) 0.4633(3) 0.71179(18) 0.0817(13) Uani 1 1 d . A .
H24 H 0.8874 0.4852 0.7224 0.098 Uiso 1 1 calc R . .
C25 C 0.85010(16) 0.3999(3) 0.71548(17) 0.0758(12) Uani 1 1 d . . .
H25 H 0.8709 0.3687 0.7291 0.091 Uiso 1 1 calc R A .
O26 O 0.79185(10) 0.15425(12) 0.61792(10) 0.0601(6) Uani 1 1 d . A .
C27 C 0.77413(14) 0.09994(16) 0.61153(12) 0.0544(8) Uani 1 1 d . . .
N28 N 0.72932(11) 0.08574(14) 0.62648(10) 0.0532(7) Uani 1 1 d . A .
C29 C 0.71375(13) 0.02573(17) 0.62047(12) 0.0538(8) Uani 1 1 d . . .
C30 C 0.73691(14) -0.02156(19) 0.59812(14) 0.0590(9) Uani 1 1 d . A .
H30 H 0.7238 -0.0629 0.5928 0.071 Uiso 1 1 calc R . .
C31 C 0.78094(14) -0.00365(18) 0.58414(13) 0.0575(8) Uani 1 1 d . . .
N32 N 0.79982(12) 0.05395(15) 0.58941(11) 0.0576(7) Uani 1 1 d . . .
N33 N 0.67096(11) 0.01331(14) 0.64149(11) 0.0554(7) Uani 1 1 d . A .
N34 N 0.65241(12) 0.06079(14) 0.66734(11) 0.0558(7) Uani 1 1 d . A .
C35 C 0.61377(14) 0.03681(19) 0.68451(14) 0.0594(9) Uani 1 1 d . . .
H35 H 0.5933 0.0596 0.7035 0.071 Uiso 1 1 calc R A .
C36 C 0.60703(14) -0.0265(2) 0.67096(16) 0.0651(9) Uani 1 1 d . A .
H36 H 0.5819 -0.0541 0.6788 0.078 Uiso 1 1 calc R . .
C37 C 0.64400(14) -0.0409(2) 0.64399(15) 0.0628(9) Uani 1 1 d . . .
H37 H 0.6498 -0.0807 0.6298 0.075 Uiso 1 1 calc R A .
N38A N 0.8076(2) -0.0452(3) 0.5593(2) 0.0444(16) Uiso 0.50 1 d P A 1
N39A N 0.8538(3) -0.0346(4) 0.5554(3) 0.053(2) Uiso 0.50 1 d P . 1
C40A C 0.8743(3) -0.0826(4) 0.5380(3) 0.0476(18) Uiso 0.50 1 d P A 1
H40A H 0.9074 -0.0863 0.5336 0.057 Uiso 0.50 1 calc PR A 1
C41A C 0.8406(3) -0.1274(4) 0.5270(3) 0.0514(15) Uiso 0.50 1 d P A 1
H41A H 0.8448 -0.1674 0.5124 0.062 Uiso 0.50 1 calc PR A 1
C42A C 0.7987(3) -0.1015(4) 0.5419(3) 0.0500(15) Uiso 0.50 1 d P A 1
H42A H 0.7684 -0.1216 0.5397 0.060 Uiso 0.50 1 calc PR A 1
N38B N 0.8148(3) -0.0530(3) 0.5704(3) 0.0498(18) Uiso 0.50 1 d P A 2
N39B N 0.8607(3) -0.0340(4) 0.5643(3) 0.048(2) Uiso 0.50 1 d P . 2
C40B C 0.8806(4) -0.0903(5) 0.5503(4) 0.070(3) Uiso 0.50 1 d P A 2
H40B H 0.9133 -0.0947 0.5441 0.084 Uiso 0.50 1 calc PR A 2
C41B C 0.8468(4) -0.1419(5) 0.5461(4) 0.076(2) Uiso 0.50 1 d P A 2
H41B H 0.8524 -0.1842 0.5361 0.091 Uiso 0.50 1 calc PR A 2
C42B C 0.8047(3) -0.1169(5) 0.5595(3) 0.0631(19) Uiso 0.50 1 d P A 2
H42B H 0.7751 -0.1383 0.5611 0.076 Uiso 0.50 1 calc PR A 2
O43 O 0.66391(8) 0.11942(11) 0.55364(8) 0.0478(5) Uani 1 1 d . A .
C44 C 0.63237(11) 0.15279(14) 0.56994(11) 0.0459(7) Uani 1 1 d . . .
N45 N 0.63519(10) 0.16884(13) 0.61591(10) 0.0506(6) Uani 1 1 d . A .
C46 C 0.59811(13) 0.20129(15) 0.63207(13) 0.0523(8) Uani 1 1 d . . .
C47 C 0.55772(13) 0.22058(16) 0.60549(14) 0.0552(8) Uani 1 1 d . A .
H47 H 0.5322 0.2434 0.6178 0.066 Uiso 1 1 calc R . .
C48 C 0.55824(12) 0.20376(15) 0.56027(13) 0.0522(8) Uani 1 1 d . . .
N49 N 0.59379(9) 0.17235(12) 0.54159(10) 0.0484(6) Uani 1 1 d . . .
N50A N 0.5968(3) 0.2120(4) 0.6743(3) 0.050(2) Uiso 0.50 1 d P A 1
N51A N 0.6352(3) 0.1844(3) 0.7002(3) 0.0469(19) Uiso 0.50 1 d P A 1
C52A C 0.6288(4) 0.1968(5) 0.7455(3) 0.059(2) Uiso 0.50 1 d P A 1
H52A H 0.6492 0.1834 0.7708 0.070 Uiso 0.50 1 calc PR A 1
C53A C 0.5865(4) 0.2333(4) 0.7483(3) 0.057(2) Uiso 0.50 1 d P A 1
H53A H 0.5734 0.2489 0.7754 0.069 Uiso 0.50 1 calc PR A 1
C54A C 0.5685(3) 0.2414(4) 0.7047(3) 0.0448(17) Uiso 0.50 1 d P A 1
H54A H 0.5402 0.2643 0.6963 0.054 Uiso 0.50 1 calc PR A 1
N50B N 0.6065(3) 0.2126(3) 0.6834(2) 0.0417(17) Uiso 0.50 1 d P A 2
N51B N 0.6468(3) 0.1872(4) 0.7066(3) 0.051(2) Uiso 0.50 1 d P A 2
C52B C 0.6434(4) 0.2035(5) 0.7493(3) 0.062(2) Uiso 0.50 1 d P A 2
H52B H 0.6659 0.1919 0.7734 0.074 Uiso 0.50 1 calc PR A 2
C53B C 0.6027(4) 0.2403(5) 0.7556(3) 0.061(2) Uiso 0.50 1 d P A 2
H53B H 0.5927 0.2585 0.7834 0.074 Uiso 0.50 1 calc PR A 2
C54B C 0.5812(4) 0.2439(4) 0.7142(4) 0.060(2) Uiso 0.50 1 d P A 2
H54B H 0.5520 0.2655 0.7071 0.072 Uiso 0.50 1 calc PR A 2
N55 N 0.51874(10) 0.21569(14) 0.53006(11) 0.0538(7) Uani 1 1 d . A .
N56 N 0.51565(10) 0.18579(15) 0.48852(12) 0.0576(7) Uani 1 1 d . . .
C57 C 0.47381(14) 0.2045(2) 0.46895(18) 0.0678(10) Uani 1 1 d . A .
H57 H 0.4618 0.1912 0.4394 0.081 Uiso 1 1 calc R . .
C58 C 0.45023(15) 0.2457(2) 0.49713(18) 0.0706(11) Uani 1 1 d . . .
H58 H 0.4202 0.2654 0.4906 0.085 Uiso 1 1 calc R A .
C59 C 0.47883(15) 0.2522(2) 0.53612(17) 0.0663(10) Uani 1 1 d . A .
H59 H 0.4725 0.2770 0.5624 0.080 Uiso 1 1 calc R . .
O60 O 0.70837(8) 0.43468(11) 0.51385(9) 0.0513(5) Uani 1 1 d . . .
C61 C 0.66935(12) 0.42744(14) 0.53208(12) 0.0467(7) Uani 1 1 d . . .
N62 N 0.66784(10) 0.42089(13) 0.57916(10) 0.0475(6) Uani 1 1 d . . .
C63 C 0.62524(12) 0.41626(15) 0.59664(12) 0.0480(7) Uani 1 1 d . . .
C64 C 0.58228(12) 0.41570(16) 0.57171(12) 0.0497(7) Uani 1 1 d . . .
H64 H 0.5525 0.4118 0.5853 0.060 Uiso 1 1 calc R . .
C65 C 0.58684(11) 0.42149(15) 0.52462(13) 0.0486(7) Uani 1 1 d . . .
N66 N 0.62823(10) 0.42674(13) 0.50450(10) 0.0480(6) Uani 1 1 d . . .
N67 N 0.62674(10) 0.41536(13) 0.64534(10) 0.0501(6) Uani 1 1 d . B .
N68 N 0.66835(11) 0.42737(13) 0.66905(11) 0.0543(7) Uani 1 1 d . B .
C69 C 0.65915(17) 0.42091(18) 0.71344(14) 0.0623(9) Uani 1 1 d . . .
H69 H 0.6819 0.4262 0.7385 0.075 Uiso 1 1 calc R C .
C70 C 0.61056(18) 0.4050(2) 0.71754(15) 0.0704(11) Uani 1 1 d . . .
H70 H 0.5950 0.3980 0.7452 0.084 Uiso 1 1 calc R . .
C71 C 0.59083(15) 0.40178(18) 0.67427(14) 0.0605(9) Uani 1 1 d . . .
H71 H 0.5586 0.3921 0.6655 0.073 Uiso 1 1 calc R B .
N72 N 0.54649(11) 0.42525(15) 0.49428(11) 0.0564(7) Uani 1 1 d . B .
N73 N 0.55244(11) 0.44296(15) 0.45003(11) 0.0567(7) Uani 1 1 d . B .
C74 C 0.50880(15) 0.4458(2) 0.42979(16) 0.0685(10) Uani 1 1 d . . .
H74 H 0.5017 0.4573 0.3986 0.082 Uiso 1 1 calc R B .
C75 C 0.47401(16) 0.4291(3) 0.46206(18) 0.0820(14) Uani 1 1 d . . .
H75 H 0.4405 0.4270 0.4566 0.098 Uiso 1 1 calc R . .
C76 C 0.49937(14) 0.4170(2) 0.50199(16) 0.0695(11) Uani 1 1 d . . .
H76 H 0.4867 0.4049 0.5303 0.083 Uiso 1 1 calc R B .
O77 O 0.61024(8) 0.29210(11) 0.48340(9) 0.0510(5) Uani 1 1 d . . .
C78 C 0.60128(12) 0.28403(16) 0.44150(13) 0.0495(7) Uani 1 1 d . . .
N79 N 0.60427(12) 0.33485(15) 0.41142(11) 0.0575(7) Uani 1 1 d . B .
C80 C 0.59052(19) 0.3247(2) 0.36792(15) 0.0721(11) Uani 1 1 d . . .
C81 C 0.57312(19) 0.2675(2) 0.34969(15) 0.0714(11) Uani 1 1 d . B .
H81 H 0.5626 0.2623 0.3184 0.086 Uiso 1 1 calc R . .
C82 C 0.57274(13) 0.21932(17) 0.38153(14) 0.0557(8) Uani 1 1 d . . .
N83 N 0.58705(10) 0.22438(13) 0.42557(11) 0.0513(6) Uani 1 1 d . . .
N84A N 0.6029(3) 0.3777(3) 0.3396(2) 0.0574(15) Uiso 0.50 1 d P B 1
N85A N 0.6115(3) 0.4358(4) 0.3610(3) 0.0555(19) Uiso 0.50 1 d P B 1
C86A C 0.6132(4) 0.4770(5) 0.3249(3) 0.068(2) Uiso 0.50 1 d P B 1
H86A H 0.6175 0.5218 0.3282 0.081 Uiso 0.50 1 calc PR B 1
C87A C 0.6078(4) 0.4460(5) 0.2824(4) 0.076(2) Uiso 0.50 1 d P B 1
H87A H 0.6094 0.4646 0.2528 0.092 Uiso 0.50 1 calc PR B 1
C88A C 0.5998(4) 0.3836(5) 0.2926(3) 0.074(2) Uiso 0.50 1 d P B 1
H88A H 0.5933 0.3502 0.2711 0.088 Uiso 0.50 1 calc PR B 1
N84B N 0.5818(3) 0.3799(3) 0.3388(2) 0.0525(14) Uiso 0.50 1 d P B 2
N85B N 0.5960(3) 0.4376(3) 0.3570(2) 0.0529(18) Uiso 0.50 1 d P B 2
C86B C 0.5874(3) 0.4794(4) 0.3240(3) 0.0574(16) Uiso 0.50 1 d P B 2
H86B H 0.5921 0.5242 0.3269 0.069 Uiso 0.50 1 calc PR B 2
C87B C 0.5700(3) 0.4478(4) 0.2833(3) 0.0650(19) Uiso 0.50 1 d P B 2
H87B H 0.5629 0.4668 0.2542 0.078 Uiso 0.50 1 calc PR B 2
C88B C 0.5656(3) 0.3870(4) 0.2940(3) 0.0645(19) Uiso 0.50 1 d P B 2
H88B H 0.5535 0.3541 0.2741 0.077 Uiso 0.50 1 calc PR B 2
N89 N 0.55487(12) 0.15878(15) 0.36869(12) 0.0585(7) Uani 1 1 d . B .
N90 N 0.55360(11) 0.11222(14) 0.40138(12) 0.0576(7) Uani 1 1 d . . .
C91 C 0.53720(15) 0.06046(19) 0.37950(17) 0.0658(10) Uani 1 1 d . B .
H91 H 0.5325 0.0203 0.3937 0.079 Uiso 1 1 calc R . .
C92 C 0.52771(16) 0.0730(2) 0.33214(17) 0.0725(11) Uani 1 1 d . . .
H92 H 0.5161 0.0440 0.3091 0.087 Uiso 1 1 calc R B .
C93 C 0.53893(16) 0.1361(2) 0.32694(17) 0.0715(11) Uani 1 1 d . B .
H93 H 0.5361 0.1598 0.2991 0.086 Uiso 1 1 calc R . .
O94 O 0.82524(9) 0.35291(10) 0.59542(9) 0.0518(5) Uani 1 1 d . . .
C95 C 0.82340(12) 0.40501(15) 0.57543(12) 0.0488(7) Uani 1 1 d . . .
N96 N 0.78730(11) 0.44726(13) 0.58341(11) 0.0512(6) Uani 1 1 d . C .
C97 C 0.78936(13) 0.50583(15) 0.56486(13) 0.0527(8) Uani 1 1 d . . .
C98 C 0.82419(13) 0.52609(17) 0.53674(14) 0.0576(8) Uani 1 1 d . C .
H98 H 0.8254 0.5681 0.5246 0.069 Uiso 1 1 calc R . .
C99 C 0.85712(12) 0.47961(16) 0.52787(13) 0.0511(7) Uani 1 1 d . . .
N100 N 0.85798(10) 0.42131(13) 0.54539(10) 0.0493(6) Uani 1 1 d . C .
N01A N 0.7559(3) 0.5499(3) 0.5846(3) 0.0474(18) Uiso 0.50 1 d P C 1
N02A N 0.7265(3) 0.5300(4) 0.6171(3) 0.052(2) Uiso 0.50 1 d P C 1
C03A C 0.6972(4) 0.5784(5) 0.6229(4) 0.061(2) Uiso 0.50 1 d P C 1
H03A H 0.6725 0.5775 0.6438 0.073 Uiso 0.50 1 calc PR C 1
C04A C 0.7062(3) 0.6304(5) 0.5957(4) 0.065(2) Uiso 0.50 1 d P C 1
H04A H 0.6903 0.6704 0.5944 0.078 Uiso 0.50 1 calc PR C 1
C05A C 0.7438(3) 0.6105(4) 0.5711(3) 0.0543(17) Uiso 0.50 1 d P C 1
H05A H 0.7588 0.6348 0.5484 0.065 Uiso 0.50 1 calc PR C 1
N01B N 0.7518(2) 0.5464(3) 0.5723(3) 0.0454(18) Uiso 0.50 1 d P C 2
N02B N 0.7215(3) 0.5270(4) 0.6063(3) 0.0451(19) Uiso 0.50 1 d P C 2
C03B C 0.6910(3) 0.5751(4) 0.6095(3) 0.054(2) Uiso 0.50 1 d P C 2
H03B H 0.6666 0.5771 0.6307 0.065 Uiso 0.50 1 calc PR C 2
C04B C 0.7001(4) 0.6225(5) 0.5770(4) 0.070(2) Uiso 0.50 1 d P C 2
H04B H 0.6831 0.6614 0.5724 0.084 Uiso 0.50 1 calc PR C 2
C05B C 0.7382(3) 0.6021(4) 0.5529(3) 0.063(2) Uiso 0.50 1 d P C 2
H05B H 0.7518 0.6231 0.5280 0.075 Uiso 0.50 1 calc PR C 2
N106 N 0.89511(11) 0.49346(14) 0.49954(11) 0.0560(7) Uani 1 1 d . C .
N107 N 0.93103(11) 0.45017(14) 0.49691(11) 0.0543(7) Uani 1 1 d . . .
C108 C 0.95915(15) 0.47406(19) 0.46592(15) 0.0631(9) Uani 1 1 d . C .
H108 H 0.9875 0.4543 0.4568 0.076 Uiso 1 1 calc R . .
C109 C 0.94133(17) 0.5324(2) 0.44858(16) 0.0725(11) Uani 1 1 d . . .
H109 H 0.9548 0.5586 0.4260 0.087 Uiso 1 1 calc R C .
C110 C 0.90061(16) 0.5438(2) 0.47080(16) 0.0675(10) Uani 1 1 d . C .
H110 H 0.8802 0.5797 0.4669 0.081 Uiso 1 1 calc R . .
F112 F 0.5639(2) 0.1648(3) 0.2264(2) 0.170(2) Uani 1 1 d D . .
B11A B 0.5638(6) 0.2264(7) 0.2168(5) 0.108(5) Uiso 0.50 1 d PD D 1
F13A F 0.5493(5) 0.2369(6) 0.1680(4) 0.170(4) Uiso 0.50 1 d PD D 1
F14A F 0.5279(5) 0.2574(7) 0.2406(5) 0.210(6) Uiso 0.50 1 d PD . 1
F15A F 0.6057(5) 0.2493(7) 0.2320(5) 0.197(6) Uiso 0.50 1 d PD D 1
B11B B 0.5749(4) 0.2188(5) 0.2007(4) 0.080(3) Uiso 0.50 1 d PD D 2
F13B F 0.5681(4) 0.1936(6) 0.1562(3) 0.159(4) Uiso 0.50 1 d PD D 2
F14B F 0.5408(4) 0.2680(5) 0.2056(5) 0.176(4) Uiso 0.50 1 d PD D 2
F15B F 0.6195(4) 0.2421(5) 0.2034(4) 0.149(4) Uiso 0.50 1 d PD D 2
B16A B 0.8281(4) 0.6924(5) 0.4403(3) 0.045(2) Uiso 0.34 1 d PD E 1
F17A F 0.8127(2) 0.6451(3) 0.4706(2) 0.0489(12) Uiso 0.34 1 d PD E 1
F18A F 0.8688(2) 0.6702(3) 0.4209(2) 0.0628(15) Uiso 0.34 1 d PD E 1
F19A F 0.8349(3) 0.7495(3) 0.4635(3) 0.056(2) Uiso 0.34 1 d PD E 1
F20A F 0.7925(2) 0.6967(4) 0.4051(2) 0.0706(17) Uiso 0.34 1 d PD E 1
B16B B 0.8201(4) 0.7008(5) 0.4677(4) 0.049(3) Uiso 0.33 1 d PD F 2
F17B F 0.7748(3) 0.7273(4) 0.4706(3) 0.079(2) Uiso 0.33 1 d PD F 2
F18B F 0.8155(3) 0.6417(3) 0.4441(3) 0.0714(19) Uiso 0.33 1 d PD F 2
F19B F 0.8478(3) 0.7415(4) 0.4425(3) 0.058(2) Uiso 0.33 1 d PD F 2
F20B F 0.8378(3) 0.6862(4) 0.5117(2) 0.0762(19) Uiso 0.33 1 d PD F 2
B16C B 0.8109(4) 0.7009(5) 0.4500(4) 0.049(3) Uiso 0.33 1 d PD G 3
F17C F 0.7676(2) 0.7302(4) 0.4424(3) 0.0676(17) Uiso 0.33 1 d PD G 3
F18C F 0.8116(3) 0.6656(5) 0.4907(3) 0.089(2) Uiso 0.33 1 d PD G 3
F19C F 0.8478(3) 0.7461(4) 0.4554(4) 0.051(2) Uiso 0.33 1 d PD G 3
F20C F 0.8188(4) 0.6584(5) 0.4159(3) 0.094(3) Uiso 0.33 1 d PD G 3
B21A B 0.4552(6) 0.3473(8) 0.6477(5) 0.070(10) Uiso 0.40 1 d PD H 1
F22A F 0.4521(2) 0.2801(3) 0.6391(2) 0.0646(16) Uiso 0.40 1 d PD H 1
F23A F 0.4827(3) 0.3562(4) 0.6879(2) 0.0758(17) Uiso 0.40 1 d PD H 1
F24A F 0.4094(2) 0.3672(3) 0.6573(3) 0.0554(15) Uiso 0.40 1 d PD H 1
F25A F 0.4708(3) 0.3738(4) 0.6062(2) 0.061(2) Uiso 0.40 1 d PD H 1
B21B B 0.4514(4) 0.3527(6) 0.6422(5) 0.048(5) Uiso 0.40 1 d PD I 2
F22B F 0.4214(3) 0.3153(5) 0.6157(3) 0.112(3) Uiso 0.40 1 d PD I 2
F23B F 0.4869(3) 0.3137(4) 0.6630(3) 0.0871(19) Uiso 0.40 1 d PD I 2
F24B F 0.4259(3) 0.3822(3) 0.6750(2) 0.0776(17) Uiso 0.40 1 d PD I 2
F25B F 0.4733(3) 0.3973(4) 0.6162(2) 0.0650(19) Uiso 0.40 1 d PD I 2
B21C B 0.4564(5) 0.3508(6) 0.6542(5) 0.026(5) Uiso 0.20 1 d PD J 3
F22C F 0.4663(4) 0.2854(4) 0.6528(4) 0.047(2) Uiso 0.20 1 d PD J 3
F23C F 0.4721(5) 0.3843(7) 0.6899(4) 0.077(4) Uiso 0.20 1 d PD J 3
F24C F 0.4054(3) 0.3606(5) 0.6419(4) 0.045(3) Uiso 0.20 1 d PD J 3
F25C F 0.4798(4) 0.3761(6) 0.6165(4) 0.034(2) Uiso 0.20 1 d PD J 3
B126 B 0.5006(5) 0.0739(7) 0.7131(5) 0.109(5) Uiso 0.50 1 d PD . 1
F127 F 0.5180(3) 0.1307(3) 0.7241(2) 0.1047(19) Uiso 0.50 1 d PD K 1
F128 F 0.4519(3) 0.0674(4) 0.7272(3) 0.109(2) Uiso 0.50 1 d PD . 1
F129 F 0.4990(4) 0.0617(5) 0.6680(3) 0.143(3) Uiso 0.50 1 d PD L 1
F130 F 0.5256(2) 0.0271(3) 0.7415(2) 0.0872(15) Uiso 0.50 1 d PD . 1
C31A C 0.4397(6) 0.1567(8) 0.6484(5) 0.128(5) Uiso 0.50 1 d PD M 1
H31A H 0.4729 0.1679 0.6563 0.191 Uiso 0.50 1 calc PR M 1
H31B H 0.4275 0.1299 0.6727 0.191 Uiso 0.50 1 calc PR M 1
H31C H 0.4205 0.1957 0.6452 0.191 Uiso 0.50 1 calc PR M 1
C32A C 0.4367(4) 0.1211(5) 0.6042(4) 0.074(2) Uiso 0.50 1 d PD M 1
N33A N 0.4386(4) 0.0954(5) 0.5710(3) 0.084(3) Uiso 0.50 1 d PD M 1
C31B C 0.4608(9) 0.1245(12) 0.6692(5) 0.085(5) Uiso 0.25 1 d PD N 2
H31D H 0.4359 0.1024 0.6853 0.128 Uiso 0.25 1 calc PR N 2
H31E H 0.4606 0.1700 0.6770 0.128 Uiso 0.25 1 calc PR N 2
H31F H 0.4919 0.1062 0.6786 0.128 Uiso 0.25 1 calc PR N 2
C32B C 0.4519(5) 0.1167(7) 0.6193(4) 0.048(3) Uiso 0.25 1 d PD N 2
N33B N 0.4496(6) 0.1038(9) 0.5813(5) 0.064(4) Uiso 0.25 1 d PD N 2
C134 C 0.3389(5) 0.2206(6) 0.5821(4) 0.097(3) Uiso 0.50 1 d P . .
H13A H 0.3669 0.2468 0.5905 0.146 Uiso 0.50 1 calc PR . .
H13B H 0.3114 0.2483 0.5752 0.146 Uiso 0.50 1 calc PR . .
H13C H 0.3450 0.1948 0.5550 0.146 Uiso 0.50 1 calc PR . .
C135 C 0.3288(3) 0.1777(5) 0.6212(3) 0.071(2) Uiso 0.50 1 d P . .
N136 N 0.3244(3) 0.1437(4) 0.6492(3) 0.0706(18) Uiso 0.50 1 d P . .
C37A C 0.7727(7) 0.2867(7) 0.8309(6) 0.129(5) Uiso 0.50 1 d PD O 1
H37A H 0.7446 0.2594 0.8262 0.194 Uiso 0.50 1 calc PR O 1
H37B H 0.7810 0.2908 0.8638 0.194 Uiso 0.50 1 calc PR O 1
H37C H 0.7995 0.2675 0.8157 0.194 Uiso 0.50 1 calc PR O 1
C38A C 0.7623(4) 0.3513(5) 0.8108(4) 0.079(2) Uiso 0.50 1 d PD O 1
N39C N 0.7474(7) 0.3984(8) 0.7984(7) 0.118(6) Uiso 0.50 1 d PD O 1
C37B C 0.7079(6) 0.3067(8) 0.8222(6) 0.143(6) Uiso 0.50 1 d PD P 2
H37D H 0.6930 0.2854 0.7951 0.214 Uiso 0.50 1 calc PR P 2
H37E H 0.6832 0.3199 0.8426 0.214 Uiso 0.50 1 calc PR P 2
H37F H 0.7298 0.2771 0.8385 0.214 Uiso 0.50 1 calc PR P 2
C38B C 0.7338(5) 0.3623(6) 0.8079(5) 0.096(3) Uiso 0.50 1 d PD P 2
N39D N 0.7564(4) 0.4046(4) 0.7946(4) 0.063(2) Uiso 0.50 1 d PD P 2
C40C C 0.5805(5) 0.3275(6) 0.1160(5) 0.109(4) Uiso 0.50 1 d PD Q 1
H40C H 0.5516 0.3262 0.0957 0.163 Uiso 0.50 1 calc PR Q 1
H40D H 0.5816 0.2897 0.1360 0.163 Uiso 0.50 1 calc PR Q 1
H40E H 0.6086 0.3279 0.0976 0.163 Uiso 0.50 1 calc PR Q 1
C41C C 0.5802(4) 0.3832(5) 0.1434(4) 0.084(3) Uiso 0.50 1 d PD Q 1
N42C N 0.5821(4) 0.4350(6) 0.1600(4) 0.084(2) Uiso 0.50 1 d PD Q 1
C40D C 0.6106(6) 0.3681(7) 0.1884(5) 0.060(3) Uiso 0.25 1 d PD R 2
H40F H 0.6302 0.3450 0.1671 0.090 Uiso 0.25 1 calc PR R 2
H40G H 0.5938 0.3374 0.2071 0.090 Uiso 0.25 1 calc PR R 2
H40H H 0.6310 0.3953 0.2085 0.090 Uiso 0.25 1 calc PR R 2
C41D C 0.5761(8) 0.4074(12) 0.1625(9) 0.089(6) Uiso 0.25 1 d PD R 2
N42D N 0.5709(8) 0.4586(9) 0.1461(7) 0.099(6) Uiso 0.25 1 d PD R 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 74.5(2) . .
N17A Fe1 N11 82.4(2) . .
N17A Fe1 N28 84.9(2) . .
N17A Fe1 N34 91.2(2) . .
N17A Fe1 N45 172.5(2) . .
N17A Fe1 N51A 98.6(3) . .
N17A Fe1 N51B 89.9(3) . .
N28 Fe1 N11 102.40(13) . .
N28 Fe1 N17B 81.6(2) . .
N34 Fe1 N11 173.19(13) . .
N34 Fe1 N17B 99.4(2) . .
N34 Fe1 N28 79.27(13) . .
N34 Fe1 N45 85.44(13) . .
N34 Fe1 N51A 88.7(2) . .
N45 Fe1 N11 100.62(12) . .
N45 Fe1 N17B 174.9(2) . .
N45 Fe1 N28 101.01(12) . .
N51A Fe1 N11 90.0(2) . .
N51A Fe1 N17B 103.6(3) . .
N51A Fe1 N28 167.5(2) . .
N51A Fe1 N45 74.7(2) . .
N51B Fe1 N11 83.2(3) . .
N51B Fe1 N17B 94.2(3) . .
N51B Fe1 N28 171.7(2) . .
N51B Fe1 N34 94.5(3) . .
N51B Fe1 N45 83.8(3) . .
N15 Fe2 N22 74.57(13) . .
N15 Fe2 N62 108.18(11) . .
N15 Fe2 N96 104.25(11) . .
N22 Fe2 N62 173.56(12) . .
N22 Fe2 N96 81.30(13) . .
N68 Fe2 N15 84.72(11) . .
N68 Fe2 N22 100.02(13) . .
N68 Fe2 N62 74.69(12) . .
N68 Fe2 N96 170.91(11) . .
N96 Fe2 N62 103.33(12) . .
N02A Fe2 N15 162.5(3) . .
N02A Fe2 N22 88.5(3) . .
N02A Fe2 N62 88.3(2) . .
N02A Fe2 N68 94.4(2) . .
N02A Fe2 N96 76.6(2) . .
N02B Fe2 N15 171.5(2) . .
N02B Fe2 N22 97.0(2) . .
N02B Fe2 N62 80.2(2) . .
N02B Fe2 N68 96.4(2) . .
N02B Fe2 N96 74.5(2) . .
N32 Fe3 N39A 72.8(2) 7_656 7_656
N32 Fe3 N73 166.70(12) 7_656 .
N32 Fe3 N79 108.97(12) 7_656 .
N32 Fe3 N85B 94.0(2) 7_656 .
N39A Fe3 N85B 101.9(3) 7_656 .
N39B Fe3 N32 75.2(2) 7_656 7_656
N39B Fe3 N66 89.2(2) 7_656 .
N39B Fe3 N73 91.6(2) 7_656 .
N39B Fe3 N79 167.2(3) 7_656 .
N39B Fe3 N85B 94.2(3) 7_656 .
N66 Fe3 N32 107.96(12) . 7_656
N66 Fe3 N39A 82.8(2) . 7_656
N66 Fe3 N73 72.87(12) . .
N66 Fe3 N79 100.66(11) . .
N66 Fe3 N85B 157.9(2) . .
N73 Fe3 N39A 94.3(2) . 7_656
N73 Fe3 N85B 85.2(2) . .
N79 Fe3 N39A 175.1(3) . 7_656
N79 Fe3 N73 83.58(12) . .
N79 Fe3 N85B 73.6(2) . .
N85A Fe3 N32 83.8(3) . 7_656
N85A Fe3 N39A 100.8(3) . 7_656
N85A Fe3 N39B 93.7(3) . 7_656
N85A Fe3 N66 168.2(3) . .
N85A Fe3 N73 95.6(3) . .
N85A Fe3 N79 75.1(2) . .
N56 Fe4 N49 73.64(12) 7_656 7_656
N56 Fe4 N90 93.88(13) 7_656 7_656
N56 Fe4 N100 168.81(11) 7_656 .
N83 Fe4 N49 108.17(11) 7_656 7_656
N83 Fe4 N56 83.44(12) 7_656 7_656
N83 Fe4 N90 73.41(12) 7_656 7_656
N83 Fe4 N100 106.51(11) 7_656 .
N83 Fe4 N107 168.99(12) 7_656 .
N90 Fe4 N49 166.93(11) 7_656 7_656
N100 Fe4 N49 107.15(11) . 7_656
N100 Fe4 N90 84.33(12) . 7_656
N107 Fe4 N49 81.85(11) . 7_656
N107 Fe4 N56 95.40(12) . 7_656
N107 Fe4 N90 95.80(12) . 7_656
N107 Fe4 N100 73.85(11) . .
O6 Fe5 O6 180.00 . 7_656
O6 Fe5 O7 90.36(10) . 7_656
O6 Fe5 O7 89.64(10) . .
O6 Fe5 O8 89.71(10) . .
O6 Fe5 O8 90.29(10) . 7_656
O7 Fe5 O7 180.00 7_656 .
O8 Fe5 O7 90.07(11) . .
O8 Fe5 O7 89.93(11) . 7_656
O8 Fe5 O8 180.00 . 7_656
Fe5 O6 H6A 122(3) . .
Fe5 O6 H6B 117(3) . .
H6A O6 H6B 120.4(19) . .
Fe5 O7 H7A 120(3) . .
Fe5 O7 H7B 120(3) . .
H7A O7 H7B 120.3(19) . .
Fe5 O8 H8A 126(2) . .
Fe5 O8 H8B 115(2) . .
H8A O8 H8B 119.1(19) . .
O9 C10 N11 121.0(3) . .
O9 C10 N15 119.4(3) . .
N15 C10 N11 119.6(3) . .
C10 N11 Fe1 126.9(3) . .
C12 N11 Fe1 115.5(3) . .
C12 N11 C10 117.4(3) . .
N11 C12 C13 125.8(4) . .
N11 C12 N16A 108.3(5) . .
N11 C12 N16B 120.9(5) . .
C13 C12 N16A 124.9(5) . .
N16B C12 C13 113.0(5) . .
C12 C13 H13 123.3 . .
C14 C13 C12 113.3(4) . .
C14 C13 H13 123.3 . .
C13 C14 N21 120.6(4) . .
N15 C14 C13 124.6(4) . .
N15 C14 N21 114.9(3) . .
C10 N15 Fe2 123.1(2) . .
C14 N15 Fe2 117.4(3) . .
C14 N15 C10 119.2(3) . .
N17A N16A C12 119.1(6) . .
C20A N16A C12 128.6(7) . .
C20A N16A N17A 111.5(7) . .
N16A N17A Fe1 114.3(5) . .
C18A N17A Fe1 141.5(6) . .
C18A N17A N16A 103.7(7) . .
N17A C18A H18A 124.6 . .
N17A C18A C19A 110.7(8) . .
C19A C18A H18A 124.6 . .
C18A C19A H19A 126.6 . .
C20A C19A C18A 106.9(8) . .
C20A C19A H19A 126.6 . .
N16A C20A C19A 107.3(9) . .
N16A C20A H20A 126.4 . .
C19A C20A H20A 126.4 . .
N17B N16B C12 111.9(7) . .
C20B N16B C12 137.9(8) . .
C20B N16B N17B 110.1(7) . .
N16B N17B Fe1 114.6(5) . .
C18B N17B Fe1 135.5(7) . .
C18B N17B N16B 106.8(8) . .
N17B C18B H18B 125.1 . .
N17B C18B C19B 109.9(9) . .
C19B C18B H18B 125.1 . .
C18B C19B H19B 126.8 . .
C20B C19B C18B 106.4(9) . .
C20B C19B H19B 126.8 . .
N16B C20B C19B 106.7(9) . .
N16B C20B H20B 126.6 . .
C19B C20B H20B 126.6 . .
N22 N21 C14 117.3(3) . .
C25 N21 C14 131.1(4) . .
C25 N21 N22 111.4(4) . .
N21 N22 Fe2 113.5(2) . .
C23 N22 Fe2 135.8(3) . .
C23 N22 N21 104.2(4) . .
N22 C23 H23 124.3 . .
N22 C23 C24 111.4(4) . .
C24 C23 H23 124.3 . .
C23 C24 H24 127.3 . .
C25 C24 C23 105.4(4) . .
C25 C24 H24 127.3 . .
N21 C25 H25 126.2 . .
C24 C25 N21 107.7(4) . .
C24 C25 H25 126.2 . .
O26 C27 N28 120.6(3) . .
O26 C27 N32 119.2(3) . .
N32 C27 N28 120.2(3) . .
C27 N28 Fe1 127.1(2) . .
C29 N28 Fe1 115.2(2) . .
C29 N28 C27 117.1(3) . .
N28 C29 C30 125.4(3) . .
N28 C29 N33 113.5(3) . .
C30 C29 N33 121.0(3) . .
C29 C30 H30 123.1 . .
C29 C30 C31 113.8(3) . .
C31 C30 H30 123.1 . .
C30 C31 N38A 120.5(4) . .
C30 C31 N38B 119.6(4) . .
N32 C31 C30 125.1(3) . .
N32 C31 N38A 114.1(4) . .
N32 C31 N38B 114.1(4) . .
C27 N32 Fe3 123.6(2) . 7_656
C31 N32 Fe3 117.9(3) . 7_656
C31 N32 C27 118.1(3) . .
N34 N33 C29 117.9(3) . .
N34 N33 C37 110.1(3) . .
C37 N33 C29 131.9(3) . .
N33 N34 Fe1 113.8(2) . .
C35 N34 Fe1 139.8(3) . .
C35 N34 N33 106.2(3) . .
N34 C35 H35 124.6 . .
N34 C35 C36 110.9(3) . .
C36 C35 H35 124.6 . .
C35 C36 H36 127.0 . .
C37 C36 C35 106.0(4) . .
C37 C36 H36 127.0 . .
N33 C37 C36 106.8(4) . .
N33 C37 H37 126.6 . .
C36 C37 H37 126.6 . .
N39A N38A C31 120.1(6) . .
C42A N38A C31 132.5(6) . .
C42A N38A N39A 106.7(7) . .
N38A N39A Fe3 111.5(6) . 7_656
C40A N39A Fe3 135.8(7) . 7_656
C40A N39A N38A 111.6(8) . .
N39A C40A H40A 125.9 . .
N39A C40A C41A 108.2(8) . .
C41A C40A H40A 125.9 . .
C40A C41A H41A 127.7 . .
C40A C41A C42A 104.5(7) . .
C42A C41A H41A 127.7 . .
N38A C42A C41A 108.9(7) . .
N38A C42A H42A 125.5 . .
C41A C42A H42A 125.5 . .
N39B N38B C31 117.2(6) . .
N39B N38B C42B 115.4(7) . .
C42B N38B C31 127.2(6) . .
N38B N39B Fe3 114.9(6) . 7_656
N38B N39B C40B 100.9(8) . .
C40B N39B Fe3 143.3(7) . 7_656
N39B C40B H40B 123.5 . .
N39B C40B C41B 112.9(10) . .
C41B C40B H40B 123.5 . .
C40B C41B H41B 127.3 . .
C42B C41B C40B 105.5(9) . .
C42B C41B H41B 127.3 . .
N38B C42B H42B 127.4 . .
C41B C42B N38B 105.1(8) . .
C41B C42B H42B 127.4 . .
O43 C44 N45 120.2(3) . .
O43 C44 N49 119.3(3) . .
N45 C44 N49 120.5(3) . .
C44 N45 Fe1 127.4(2) . .
C46 N45 Fe1 115.2(3) . .
C46 N45 C44 117.2(3) . .
N45 C46 C47 124.8(3) . .
N45 C46 N50B 109.9(4) . .
C47 C46 N50B 125.3(4) . .
N50A C46 N45 119.8(5) . .
N50A C46 C47 115.1(5) . .
C46 C47 H47 123.0 . .
C48 C47 C46 114.1(3) . .
C48 C47 H47 123.0 . .
C47 C48 N55 120.7(3) . .
N49 C48 C47 124.6(4) . .
N49 C48 N55 114.6(3) . .
C44 N49 Fe4 123.2(2) . 7_656
C48 N49 Fe4 117.4(3) . 7_656
C48 N49 C44 118.7(3) . .
C46 N50A N51A 113.0(6) . .
C46 N50A C54A 139.9(8) . .
C54A N50A N51A 107.0(7) . .
N50A N51A Fe1 116.9(5) . .
C52A N51A Fe1 135.4(7) . .
C52A N51A N50A 107.6(7) . .
N51A C52A H52A 125.9 . .
N51A C52A C53A 108.2(9) . .
C53A C52A H52A 125.9 . .
C52A C53A H53A 126.7 . .
C54A C53A C52A 106.6(8) . .
C54A C53A H53A 126.7 . .
N50A C54A H54A 124.7 . .
C53A C54A N50A 110.6(8) . .
C53A C54A H54A 124.7 . .
N51B N50B C46 119.8(6) . .
C54B N50B C46 132.2(8) . .
C54B N50B N51B 108.1(8) . .
N50B N51B Fe1 111.3(5) . .
C52B N51B Fe1 143.4(8) . .
C52B N51B N50B 105.3(8) . .
N51B C52B H52B 124.0 . .
N51B C52B C53B 112.0(9) . .
C53B C52B H52B 124.0 . .
C52B C53B H53B 127.8 . .
C54B C53B C52B 104.3(9) . .
C54B C53B H53B 127.8 . .
N50B C54B H54B 124.8 . .
C53B C54B N50B 110.3(9) . .
C53B C54B H54B 124.8 . .
N56 N55 C48 119.1(3) . .
N56 N55 C59 110.9(3) . .
C59 N55 C48 130.0(4) . .
N55 N56 Fe4 113.9(2) . 7_656
C57 N56 Fe4 139.8(3) . 7_656
C57 N56 N55 104.8(3) . .
N56 C57 H57 124.2 . .
N56 C57 C58 111.6(4) . .
C58 C57 H57 124.2 . .
C57 C58 H58 127.0 . .
C59 C58 C57 106.0(4) . .
C59 C58 H58 127.0 . .
N55 C59 H59 126.7 . .
C58 C59 N55 106.6(4) . .
C58 C59 H59 126.7 . .
O60 C61 N62 120.5(3) . .
O60 C61 N66 118.8(3) . .
N66 C61 N62 120.6(3) . .
C61 N62 Fe2 124.6(2) . .
C63 N62 Fe2 117.3(2) . .
C63 N62 C61 117.7(3) . .
N62 C63 C64 125.6(3) . .
N62 C63 N67 114.0(3) . .
C64 C63 N67 120.3(3) . .
C63 C64 H64 123.4 . .
C63 C64 C65 113.2(3) . .
C65 C64 H64 123.4 . .
C64 C65 N72 120.7(3) . .
N66 C65 C64 124.8(3) . .
N66 C65 N72 114.4(3) . .
C61 N66 Fe3 123.3(2) . .
C65 N66 Fe3 118.6(2) . .
C65 N66 C61 118.1(3) . .
N68 N67 C63 119.1(3) . .
N68 N67 C71 111.7(3) . .
C71 N67 C63 129.2(3) . .
N67 N68 Fe2 114.1(2) . .
C69 N68 Fe2 138.5(3) . .
C69 N68 N67 105.5(3) . .
N68 C69 H69 125.0 . .
N68 C69 C70 110.1(4) . .
C70 C69 H69 125.0 . .
C69 C70 H70 126.8 . .
C71 C70 C69 106.3(4) . .
C71 C70 H70 126.8 . .
N67 C71 H71 126.8 . .
C70 C71 N67 106.4(4) . .
C70 C71 H71 126.8 . .
N73 N72 C65 118.3(3) . .
N73 N72 C76 111.2(3) . .
C76 N72 C65 130.4(3) . .
N72 N73 Fe3 112.8(2) . .
C74 N73 Fe3 138.6(3) . .
C74 N73 N72 105.8(3) . .
N73 C74 H74 125.0 . .
N73 C74 C75 110.1(4) . .
C75 C74 H74 125.0 . .
C74 C75 H75 127.4 . .
C76 C75 C74 105.2(4) . .
C76 C75 H75 127.4 . .
N72 C76 H76 126.1 . .
C75 C76 N72 107.7(4) . .
C75 C76 H76 126.1 . .
O77 C78 N79 120.1(3) . .
O77 C78 N83 119.4(3) . .
N79 C78 N83 120.5(3) . .
C78 N79 Fe3 125.7(3) . .
C80 N79 Fe3 117.0(3) . .
C80 N79 C78 117.3(3) . .
N79 C80 C81 125.7(4) . .
N79 C80 N84A 111.1(4) . .
N79 C80 N84B 117.7(4) . .
C81 C80 N84A 122.5(5) . .
C81 C80 N84B 114.8(5) . .
C80 C81 H81 123.5 . .
C82 C81 C80 113.1(4) . .
C82 C81 H81 123.5 . .
C81 C82 N89 120.0(4) . .
N83 C82 C81 125.6(4) . .
N83 C82 N89 114.4(3) . .
C78 N83 Fe4 123.5(2) . 7_656
C82 N83 Fe4 118.8(2) . 7_656
C82 N83 C78 117.6(3) . .
N85A N84A C80 117.5(6) . .
C88A N84A C80 129.7(7) . .
C88A N84A N85A 111.7(7) . .
N84A N85A Fe3 116.0(5) . .
C86A N85A Fe3 140.3(6) . .
C86A N85A N84A 102.8(7) . .
N85A C86A H86A 123.8 . .
N85A C86A C87A 112.5(9) . .
C87A C86A H86A 123.8 . .
C86A C87A H87A 127.4 . .
C88A C87A C86A 105.3(9) . .
C88A C87A H87A 127.4 . .
N84A C88A H88A 126.2 . .
C87A C88A N84A 107.6(9) . .
C87A C88A H88A 126.2 . .
N85B N84B C80 116.2(6) . .
C88B N84B C80 133.1(6) . .
C88B N84B N85B 110.4(7) . .
N84B N85B Fe3 114.3(5) . .
C86B N85B Fe3 140.2(6) . .
C86B N85B N84B 105.5(7) . .
N85B C86B H86B 125.0 . .
N85B C86B C87B 110.0(8) . .
C87B C86B H86B 125.0 . .
C86B C87B H87B 126.7 . .
C88B C87B C86B 106.7(8) . .
C88B C87B H87B 126.7 . .
N84B C88B H88B 126.3 . .
C87B C88B N84B 107.4(8) . .
C87B C88B H88B 126.3 . .
N90 N89 C82 118.8(3) . .
C93 N89 C82 130.4(4) . .
C93 N89 N90 110.8(3) . .
N89 N90 Fe4 114.6(2) . 7_656
C91 N90 Fe4 139.6(3) . 7_656
C91 N90 N89 105.7(3) . .
N90 C91 H91 124.5 . .
N90 C91 C92 111.0(4) . .
C92 C91 H91 124.5 . .
C91 C92 H92 127.6 . .
C93 C92 C91 104.8(4) . .
C93 C92 H92 127.6 . .
N89 C93 C92 107.8(4) . .
N89 C93 H93 126.1 . .
C92 C93 H93 126.1 . .
O94 C95 N96 120.0(3) . .
O94 C95 N100 120.1(3) . .
N96 C95 N100 119.9(3) . .
C95 N96 Fe2 125.3(2) . .
C97 N96 Fe2 116.5(2) . .
C97 N96 C95 118.1(3) . .
N96 C97 C98 124.6(3) . .
N96 C97 N01A 112.0(4) . .
N96 C97 N01B 116.6(4) . .
C98 C97 N01A 122.4(4) . .
C98 C97 N01B 118.6(4) . .
C97 C98 H98 123.2 . .
C99 C98 C97 113.7(3) . .
C99 C98 H98 123.2 . .
C98 C99 N106 120.1(3) . .
N100 C99 C98 125.3(3) . .
N100 C99 N106 114.6(3) . .
C95 N100 Fe4 123.6(2) . .
C99 N100 Fe4 118.0(2) . .
C99 N100 C95 118.2(3) . .
N02A N01A C97 120.9(6) . .
N02A N01A C05A 109.6(7) . .
C05A N01A C97 128.9(7) . .
N01A N02A Fe2 112.6(6) . .
C03A N02A Fe2 139.2(7) . .
C03A N02A N01A 105.2(8) . .
N02A C03A H03A 123.3 . .
N02A C03A C04A 113.4(9) . .
C04A C03A H03A 123.3 . .
C03A C04A H04A 128.3 . .
C05A C04A C03A 103.4(8) . .
C05A C04A H04A 128.3 . .
N01A C05A C04A 108.4(7) . .
N01A C05A H05A 125.8 . .
C04A C05A H05A 125.8 . .
C97 N01B N02B 115.6(6) . .
C05B N01B C97 132.2(7) . .
C05B N01B N02B 112.2(7) . .
N01B N02B Fe2 115.2(5) . .
C03B N02B Fe2 139.3(6) . .
C03B N02B N01B 104.4(7) . .
N02B C03B H03B 124.8 . .
N02B C03B C04B 110.3(8) . .
C04B C03B H03B 124.8 . .
C03B C04B H04B 126.3 . .
C05B C04B C03B 107.3(9) . .
C05B C04B H04B 126.3 . .
N01B C05B C04B 105.5(8) . .
N01B C05B H05B 127.2 . .
C04B C05B H05B 127.2 . .
N107 N106 C99 118.8(3) . .
C110 N106 C99 129.3(3) . .
C110 N106 N107 111.8(3) . .
N106 N107 Fe4 114.3(2) . .
C108 N107 Fe4 138.9(3) . .
C108 N107 N106 105.0(3) . .
N107 C108 H108 124.5 . .
N107 C108 C109 111.0(4) . .
C109 C108 H108 124.5 . .
C108 C109 H109 127.1 . .
C110 C109 C108 105.8(4) . .
C110 C109 H109 127.1 . .
N106 C110 C109 106.5(4) . .
N106 C110 H110 126.8 . .
C109 C110 H110 126.8 . .
F112 B11A F13A 110.2(11) . .
F112 B11A F14A 109.7(13) . .
F112 B11A F15A 107.0(12) . .
F14A B11A F13A 103.8(12) . .
F15A B11A F13A 117.5(13) . .
F15A B11A F14A 108.5(13) . .
F112 B11B F13B 99.7(9) . .
F112 B11B F14B 111.2(10) . .
F13B B11B F14B 107.8(10) . .
F15B B11B F112 119.8(10) . .
F15B B11B F13B 105.7(10) . .
F15B B11B F14B 111.3(10) . .
F18A B16A F17A 108.0(8) . .
F18A B16A F20A 107.4(8) . .
F19A B16A F17A 109.8(8) . .
F19A B16A F18A 113.3(8) . .
F19A B16A F20A 112.2(8) . .
F20A B16A F17A 105.8(7) . .
F17B B16B F18B 108.6(9) . .
F19B B16B F17B 109.2(9) . .
F19B B16B F18B 108.5(9) . .
F20B B16B F17B 108.4(9) . .
F20B B16B F18B 105.9(8) . .
F20B B16B F19B 116.1(9) . .
F17C B16C F18C 110.0(9) . .
F17C B16C F19C 111.1(9) . .
F18C B16C F19C 106.5(10) . .
F20C B16C F17C 110.8(10) . .
F20C B16C F18C 106.2(9) . .
F20C B16C F19C 112.0(10) . .
F23A B21A F22A 107.8(11) . .
F23A B21A F24A 105.7(11) . .
F23A B21A F25A 118.9(12) . .
F24A B21A F22A 106.2(11) . .
F24A B21A F25A 112.8(12) . .
F25A B21A F22A 104.8(10) . .
F22B B21B F23B 108.3(9) . .
F22B B21B F24B 108.9(9) . .
F22B B21B F25B 111.2(11) . .
F24B B21B F23B 110.4(10) . .
F25B B21B F23B 107.7(9) . .
F25B B21B F24B 110.2(9) . .
F22C B21C F24C 108.9(10) . .
F22C B21C F25C 104.0(11) . .
F23C B21C F22C 119.3(13) . .
F23C B21C F24C 113.4(12) . .
F23C B21C F25C 105.3(11) . .
F25C B21C F24C 104.3(11) . .
F127 B126 F128 110.9(10) . .
F127 B126 F129 113.8(11) . .
F127 B126 F130 108.1(10) . .
F129 B126 F128 106.1(10) . .
F129 B126 F130 115.1(11) . .
F130 B126 F128 102.1(9) . .
N33A C32A C31A 173.7(14) . .
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 170.2(19) . .
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 174.7(11) . .
N39C C38A C37A 168.8(17) . .
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 175.6(16) . .
N42C C41C C40C 169.2(14) . .
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 142(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N11 2.066(3) .
Fe1 N17A 1.854(7) .
Fe1 N17B 2.184(8) .
Fe1 N28 2.055(3) .
Fe1 N34 1.989(3) .
Fe1 N45 2.053(3) .
Fe1 N51A 2.034(7) .
Fe1 N51B 1.951(8) .
Fe2 N15 2.156(3) .
Fe2 N22 2.159(4) .
Fe2 N62 2.171(3) .
Fe2 N68 2.152(3) .
Fe2 N96 2.166(3) .
Fe2 N02A 2.128(8) .
Fe2 N02B 2.140(7) .
Fe3 N32 2.179(3) 7_656
Fe3 N39A 2.242(9) 7_656
Fe3 N39B 2.160(8) 7_656
Fe3 N66 2.168(3) .
Fe3 N73 2.225(3) .
Fe3 N79 2.201(3) .
Fe3 N85A 2.041(8) .
Fe3 N85B 2.264(8) .
Fe4 N49 2.200(3) 7_656
Fe4 N56 2.192(3) 7_656
Fe4 N83 2.179(3) 7_656
Fe4 N90 2.192(4) 7_656
Fe4 N100 2.192(3) .
Fe4 N107 2.182(3) .
Fe5 O6 1.993(2) .
Fe5 O7 2.005(2) .
Fe5 O8 1.996(3) .
O6 H6A 0.900(10) .
O6 H6B 0.900(10) .
O7 H7A 0.895(10) .
O7 H7B 0.905(10) .
O8 H8A 0.901(10) .
O8 H8B 0.899(10) .
O9 C10 1.245(5) .
C10 N11 1.386(5) .
C10 N15 1.378(5) .
N11 C12 1.322(6) .
C12 C13 1.390(7) .
C12 N16A 1.500(8) .
C12 N16B 1.361(8) .
C13 H13 0.9500 .
C13 C14 1.368(6) .
C14 N15 1.326(5) .
C14 N21 1.411(5) .
N16A N17A 1.375(10) .
N16A C20A 1.327(11) .
N17A C18A 1.344(10) .
C18A H18A 0.9500 .
C18A C19A 1.366(13) .
C19A H19A 0.9500 .
C19A C20A 1.348(13) .
C20A H20A 0.9500 .
N16B N17B 1.346(11) .
N16B C20B 1.342(12) .
N17B C18B 1.312(11) .
C18B H18B 0.9500 .
C18B C19B 1.373(14) .
C19B H19B 0.9500 .
C19B C20B 1.360(14) .
C20B H20B 0.9500 .
N21 N22 1.368(5) .
N21 C25 1.362(6) .
N22 C23 1.348(5) .
C23 H23 0.9500 .
C23 C24 1.403(8) .
C24 H24 0.9500 .
C24 C25 1.357(8) .
C25 H25 0.9500 .
O26 C27 1.252(4) .
C27 N28 1.389(5) .
C27 N32 1.385(5) .
N28 C29 1.339(5) .
C29 C30 1.370(5) .
C29 N33 1.405(5) .
C30 H30 0.9500 .
C30 C31 1.377(5) .
C31 N32 1.324(5) .
C31 N38A 1.381(7) .
C31 N38B 1.477(8) .
N32 Fe3 2.179(3) 7_656
N33 N34 1.368(4) .
N33 C37 1.369(5) .
N34 C35 1.321(5) .
C35 H35 0.9500 .
C35 C36 1.393(6) .
C36 H36 0.9500 .
C36 C37 1.371(6) .
C37 H37 0.9500 .
N38A N39A 1.328(11) .
N38A C42A 1.303(10) .
N39A Fe3 2.242(9) 7_656
N39A C40A 1.278(12) .
C40A H40A 0.9500 .
C40A C41A 1.359(11) .
C41A H41A 0.9500 .
C41A C42A 1.390(10) .
C42A H42A 0.9500 .
N38B N39B 1.373(11) .
N38B C42B 1.400(12) .
N39B Fe3 2.160(8) 7_656
N39B C40B 1.377(14) .
C40B H40B 0.9500 .
C40B C41B 1.441(15) .
C41B H41B 0.9500 .
C41B C42B 1.370(14) .
C42B H42B 0.9500 .
O43 C44 1.244(4) .
C44 N45 1.379(5) .
C44 N49 1.389(5) .
N45 C46 1.351(4) .
C46 C47 1.399(6) .
C46 N50A 1.252(9) .
C46 N50B 1.521(8) .
C47 H47 0.9500 .
C47 C48 1.365(6) .
C48 N49 1.338(4) .
C48 N55 1.402(5) .
N49 Fe4 2.200(3) 7_656
N50A N51A 1.409(11) .
N50A C54A 1.369(10) .
N51A C52A 1.367(12) .
C52A H52A 0.9500 .
C52A C53A 1.421(14) .
C53A H53A 0.9500 .
C53A C54A 1.352(13) .
C54A H54A 0.9500 .
N50B N51B 1.392(11) .
N50B C54B 1.347(11) .
N51B C52B 1.298(12) .
C52B H52B 0.9500 .
C52B C53B 1.402(14) .
C53B H53B 0.9500 .
C53B C54B 1.322(15) .
C54B H54B 0.9500 .
N55 N56 1.361(5) .
N55 C59 1.378(5) .
N56 Fe4 2.192(3) 7_656
N56 C57 1.338(5) .
C57 H57 0.9500 .
C57 C58 1.385(7) .
C58 H58 0.9500 .
C58 C59 1.362(7) .
C59 H59 0.9500 .
O60 C61 1.255(4) .
C61 N62 1.382(5) .
C61 N66 1.372(5) .
N62 C63 1.332(4) .
C63 C64 1.376(5) .
C63 N67 1.418(5) .
C64 H64 0.9500 .
C64 C65 1.391(5) .
C65 N66 1.337(4) .
C65 N72 1.402(5) .
N67 N68 1.350(5) .
N67 C71 1.381(4) .
N68 C69 1.340(5) .
C69 H69 0.9500 .
C69 C70 1.418(7) .
C70 H70 0.9500 .
C70 C71 1.351(7) .
C71 H71 0.9500 .
N72 N73 1.361(5) .
N72 C76 1.368(5) .
N73 C74 1.334(5) .
C74 H74 0.9500 .
C74 C75 1.438(6) .
C75 H75 0.9500 .
C75 C76 1.355(7) .
C76 H76 0.9500 .
O77 C78 1.244(4) .
C78 N79 1.384(5) .
C78 N83 1.384(4) .
N79 C80 1.322(6) .
C80 C81 1.388(6) .
C80 N84A 1.437(8) .
C80 N84B 1.448(8) .
C81 H81 0.9500 .
C81 C82 1.371(6) .
C82 N83 1.328(5) .
C82 N89 1.407(5) .
N83 Fe4 2.179(3) 7_656
N84A N85A 1.383(10) .
N84A C88A 1.373(12) .
N85A C86A 1.366(12) .
C86A H86A 0.9500 .
C86A C87A 1.398(13) .
C87A H87A 0.9500 .
C87A C88A 1.363(14) .
C88A H88A 0.9500 .
N84B N85B 1.370(10) .
N84B C88B 1.368(11) .
N85B C86B 1.313(11) .
C86B H86B 0.9500 .
C86B C87B 1.420(12) .
C87B H87B 0.9500 .
C87B C88B 1.318(12) .
C88B H88B 0.9500 .
N89 N90 1.365(5) .
N89 C93 1.359(6) .
N90 Fe4 2.192(4) 7_656
N90 C91 1.327(5) .
C91 H91 0.9500 .
C91 C92 1.416(7) .
C92 H92 0.9500 .
C92 C93 1.369(7) .
C93 H93 0.9500 .
O94 C95 1.237(4) .
C95 N96 1.376(4) .
C95 N100 1.387(4) .
N96 C97 1.343(4) .
C97 C98 1.379(5) .
C97 N01A 1.460(8) .
C97 N01B 1.382(8) .
C98 H98 0.9500 .
C98 C99 1.378(5) .
C99 N100 1.323(4) .
C99 N106 1.416(4) .
N01A N02A 1.355(11) .
N01A C05A 1.367(11) .
N02A C03A 1.322(13) .
C03A H03A 0.9500 .
C03A C04A 1.376(14) .
C04A H04A 0.9500 .
C04A C05A 1.375(12) .
C05A H05A 0.9500 .
N01B N02B 1.402(10) .
N01B C05B 1.343(11) .
N02B C03B 1.330(12) .
C03B H03B 0.9500 .
C03B C04B 1.404(14) .
C04B H04B 0.9500 .
C04B C05B 1.381(14) .
C05B H05B 0.9500 .
N106 N107 1.363(4) .
N106 C110 1.360(5) .
N107 C108 1.331(5) .
C108 H108 0.9500 .
C108 C109 1.404(6) .
C109 H109 0.9500 .
C109 C110 1.368(6) .
C110 H110 0.9500 .
B11A F112 1.321(14) .
B11A F13A 1.476(14) .
B11A F14A 1.413(15) .
B11A F15A 1.327(14) .
B11B F112 1.401(12) .
B11B F13B 1.403(13) .
B11B F14B 1.421(13) .
B11B F15B 1.344(12) .
B16A F17A 1.411(11) .
B16A F18A 1.386(11) .
B16A F19A 1.382(11) .
B16A F20A 1.395(11) .
B16B F17B 1.396(12) .
B16B F18B 1.419(12) .
B16B F19B 1.392(12) .
B16B F20B 1.384(13) .
B16C F17C 1.372(12) .
B16C F18C 1.399(13) .
B16C F19C 1.408(12) .
B16C F20C 1.360(13) .
B21A F22A 1.431(16) .
B21A F23A 1.381(15) .
B21A F24A 1.397(15) .
B21A F25A 1.421(15) .
B21B F22B 1.360(13) .
B21B F23B 1.402(14) .
B21B F24B 1.373(12) .
B21B F25B 1.371(12) .
B21C F22C 1.399(14) .
B21C F23C 1.311(15) .
B21C F24C 1.474(14) .
B21C F25C 1.415(14) .
B126 F127 1.318(13) .
B126 F128 1.458(14) .
B126 F129 1.336(13) .
B126 F130 1.440(13) .
C31A H31A 0.9800 .
C31A H31B 0.9800 .
C31A H31C 0.9800 .
C31A C32A 1.484(13) .
C32A N33A 1.113(12) .
C31B H31D 0.9800 .
C31B H31E 0.9800 .
C31B H31F 0.9800 .
C31B C32B 1.471(14) .
C32B N33B 1.138(14) .
C134 H13A 0.9800 .
C134 H13B 0.9800 .
C134 H13C 0.9800 .
C134 C135 1.489(15) .
C135 N136 1.096(11) .
C37A H37A 0.9800 .
C37A H37B 0.9800 .
C37A H37C 0.9800 .
C37A C38A 1.497(13) .
C38A N39C 1.124(13) .
C37B H37D 0.9800 .
C37B H37E 0.9800 .
C37B H37F 0.9800 .
C37B C38B 1.448(14) .
C38B N39D 1.168(13) .
C40C H40C 0.9800 .
C40C H40D 0.9800 .
C40C H40E 0.9800 .
C40C C41C 1.414(13) .
C41C N42C 1.187(12) .
C40D H40F 0.9800 .
C40D H40G 0.9800 .
C40D H40H 0.9800 .
C40D C41D 1.451(16) .
C41D N42D 1.179(17) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O6 H6A O60 0.900(10) 1.711(11) 2.611(3) 177(4) .
O6 H6B O43 0.900(10) 1.699(13) 2.592(3) 172(4) 7_656
O7 H7A O9 0.895(10) 1.727(14) 2.614(4) 170(4) .
O7 H7B O77 0.905(10) 1.685(11) 2.588(4) 176(4) .
O8 H8A O94 0.901(10) 1.701(11) 2.599(4) 174(4) .
O8 H8B O26 0.899(10) 1.737(19) 2.599(4) 160(4) .
