#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/68/4336833.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_4336833
loop_
_publ_author_name
'Amit Majumdar'
'Stephen J. Lippard'
_publ_contact_author_address
;Department of Chemistry, Room 18-498
Massachusetts Institute of Technology
77 Massachusetts Avenue
Cambridge, MA 02139-4307
;
_publ_contact_author_email       lippard@mit.edu
_publ_contact_author_name        'S. J. Lippard'
_publ_section_title
;
 Non-Heme Mononitrosyldiiron Complexes: Importance of Iron Oxidation State
 in Controlling the Nature of the Nitrosylated Products
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13292
_journal_page_last               13294
_journal_paper_doi               10.1021/ic4019508
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         '3(B F4), C53.21 H72.82 Fe2 N14 O5'
_chemical_formula_sum            'C53.2 H72.79 B3 F12 Fe2 N14 O5'
_chemical_formula_weight         1360.57
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2013-06-13
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_cell_angle_alpha                97.4430(10)
_cell_angle_beta                 92.3440(10)
_cell_angle_gamma                110.6450(10)
_cell_formula_units_Z            2
_cell_length_a                   12.1536(7)
_cell_length_b                   16.1353(10)
_cell_length_c                   17.5569(10)
_cell_measurement_reflns_used    19826
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.73
_cell_measurement_theta_min      2.35
_cell_volume                     3180.8(3)
_computing_data_reduction        'SAINT v7.46A (Bruker, 2008)'
_computing_molecular_graphics
;
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_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-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            50938
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.818
_diffrn_reflns_theta_min         1.658
_diffrn_source                   'Fine focus sealed tube'
_exptl_absorpt_coefficient_mu    0.548
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6417
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0623 before and 0.0341 after correction.
The Ratio of minimum to maximum transmission is 0.8795.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            Green-brown
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_description       Block
_exptl_crystal_F_000             1410
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.294
_refine_diff_density_min         -2.065
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     777
_refine_ls_number_reflns         12205
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_gt           0.0902
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1744P)²+13.9890P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2567
_refine_ls_wR_factor_ref         0.2768
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10040
_reflns_number_total             12205
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic4019508_si_002_1.cif
_cod_data_source_block           104
_cod_original_formula_sum        'C53.20 H72.79 B3 F12 Fe2 N14 O5'
_cod_database_code               4336833
#BEGIN Tags that were not found in dictionaries:
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F9B-F10B
 2.2 with sigma of 0.02
 F11A-F9A
 2.27 with sigma of 0.02
 F11A-F9A
 2.5 with sigma of 0.02
 F10A-F9A
 2.26 with sigma of 0.04
 F10B-F11B
 2.26 with sigma of 0.04
 F10A-F9A
 2.26 with sigma of 0.04
 F9B-F11B
 2.26 with sigma of 0.04
 F9A-F12A
 2.26 with sigma of 0.04
 F12B-F11B
 2.26 with sigma of 0.04
 F9B-F12B
 2.26 with sigma of 0.04
 F9B-F10B
 2.26 with sigma of 0.04
 F11B-F10B
 2.26 with sigma of 0.04
 O4-C47 \\sim O14B-C5B
 with sigma of 0.02
 N15B-C54B \\sim N15B-C53B
 with sigma of 0.02
 N13-C48 \\sim N15B-C54B \\sim N15B-C53B
 with sigma of 0.02
 F6-B2 \\sim F5-B2 \\sim F7-B2 \\sim F8A-B2 \\sim F8B-B2
 with sigma of 0.02
 N5-C21B \\sim N5-C21A
 with sigma of 0.02
 C12-C11 \\sim C22B-C21B \\sim C21A-C22A
 with sigma of 0.02
 N13-C47 \\sim N15B-C5B
 with sigma of 0.02
 N13-C48 \\sim N15B-C53B \\sim N15B-C54B
 with sigma of 0.02
 N13-C48 \\sim N15B-C54B \\sim N15B-C53B
 with sigma of 0.02
 F3-B1 \\sim F11A-B3A \\sim F10A-B3A \\sim F9A-B3A \\sim F12B-B3B 
\\sim F9B-B3B \\sim F10B-B3B \\sim F11B-
 B3B \\sim F12A-B3A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C51) = Uanis(C52)
Uanis(C50) = Uanis(C51) = Uanis(C52)
Uanis(N14A) = Uanis(O14B)
Uanis(N15B) = Uanis(O5A) = Uanis(C5B)
Uanis(N15B) = Uanis(C53B) = Uanis(C54B)
Uanis(F8A) = Uanis(F8B) = Uanis(B2)
Uanis(F6) = Uanis(F7) = Uanis(F8B) = Uanis(F8A)
Uanis(F9A) = Uanis(B3A) = Uanis(B3B)
Uanis(F12A) = Uanis(F11B)
Uanis(F9A) = Uanis(F12A) = Uanis(B3A) = Uanis(B3B) = Uanis(F11B) = Uanis(F9B) 
= Uanis(F10B) = Uanis(F10A) = Uanis(F11A) = Uanis(F12B)
Uanis(F5) = Uanis(B3A) = Uanis(B3B) = Uanis(F11B) = Uanis(F10A) = Uanis(F10B) 
= Uanis(F11A) = Uanis(F9B) = Uanis(F12A) = Uanis(F12B) = Uanis(F9A)
Uanis(C21A) = Uanis(C21B) = Uanis(C22A)
Uanis(C21A) = Uanis(C21B) = Uanis(C22A) = Uanis(C22B)
Uanis(C33) = Uanis(C21B) = Uanis(C21A) = Uanis(C22A) = Uanis(C22B)
4. others
 Sof(C5B)=Sof(H5B)=Sof(C53B)=Sof(H53A)=Sof(H53B)=Sof(H53C)=Sof(C54B)=Sof(H54A)=
 Sof(H54B)=Sof(H54C)=Sof(N15B)=Sof(O14B)=1-FVAR(1)
 Sof(N14A)=Sof(O5A)=FVAR(1)
 Sof(F8B)=1-FVAR(2)
 Sof(F8A)=FVAR(2)
 Sof(B3B)=Sof(F9B)=Sof(F10B)=Sof(F11B)=Sof(F12B)=1-FVAR(3)
 Sof(B3A)=Sof(F9A)=Sof(F10A)=Sof(F11A)=Sof(F12A)=FVAR(3)
 Sof(C21B)=Sof(H21C)=Sof(H21D)=Sof(C22B)=Sof(H22D)=Sof(H22E)=Sof(H22F)=1-FVAR(4)
 Sof(C21A)=Sof(H21A)=Sof(H21B)=Sof(C22A)=Sof(H22A)=Sof(H22B)=Sof(H22C)=FVAR(4)
5.a Ternary CH refined with riding coordinates:
 C1(H1)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C11(H11A,H11B), C13(H13A,H13B), C21A(H21A,H21B),
 C21B(H21C,H21D), C23(H23A,H23B), C24(H24A,H24B), C32(H32A,H32B), C34(H34A,
 H34B), C42(H42A,H42B)
5.c Aromatic/amide H refined with riding coordinates:
 C5B(H5B), C6(H6), C7(H7), C8(H8), C9(H9), C16(H16), C17(H17), C18(H18),
 C19(H19), C27(H27), C28(H28), C29(H29), C30(H30), C37(H37), C38(H38), C39(H39),
  C40(H40), C44(H44), C47(H47), C50(H50)
5.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C22A(H22A,H22B,H22C), C22B(H22D,H22E,H22F), C33(H33A,
 H33B,H33C), C43(H43A,H43B,H43C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C),
 C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C51(H51A,H51B,H51C), C52(H52A,H52B,
 H52C), C53B(H53A,H53B,H53C), C54B(H54A,H54B,H54C)
;
_shelx_estimated_absorpt_t_max   0.957
_shelx_estimated_absorpt_t_min   0.811
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-3
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B3A B 1.0862(13) 0.4940(11) 0.8156(11) 0.1091(12) Uani 0.504(5) 1 d D . P A 1
B3B B 1.0130(15) 0.5238(13) 0.8932(11) 0.1091(12) Uani 0.496(5) 1 d D . P A 2
C1 C 0.5213(4) 0.2174(3) 0.7006(3) 0.0234(9) Uani 1 1 d . . . . .
H1 H 0.5282 0.2012 0.7532 0.028 Uiso 1 1 calc R U . . .
C2 C 0.6384(4) 0.2881(3) 0.6866(3) 0.0251(9) Uani 1 1 d . . . . .
H2A H 0.7044 0.2678 0.6982 0.030 Uiso 1 1 calc R U . . .
H2B H 0.6373 0.2968 0.6318 0.030 Uiso 1 1 calc R U . . .
C3 C 0.6870(4) 0.3717(4) 0.8192(3) 0.0307(11) Uani 1 1 d . . . . .
H3A H 0.7613 0.4224 0.8382 0.037 Uiso 1 1 calc R U . . .
H3B H 0.7003 0.3154 0.8237 0.037 Uiso 1 1 calc R U . . .
C4 C 0.5908(4) 0.3778(3) 0.8680(3) 0.0263(10) Uani 1 1 d . . . . .
C5 C 0.4278(4) 0.3905(3) 0.9034(3) 0.0262(10) Uani 1 1 d . . . . .
C5B C 0.256(4) 0.420(3) 0.662(2) 0.100(4) Uani 0.403(8) 1 d D . P B 2
H5B H 0.2416 0.3690 0.6241 0.121 Uiso 0.403(8) 1 calc R U P B 2
C6 C 0.3218(5) 0.4027(3) 0.9085(3) 0.0296(10) Uani 1 1 d . . . . .
H6 H 0.2795 0.4091 0.8642 0.035 Uiso 1 1 calc R U . . .
C7 C 0.2787(5) 0.4055(4) 0.9803(3) 0.0359(12) Uani 1 1 d . . . . .
H7 H 0.2056 0.4137 0.9855 0.043 Uiso 1 1 calc R U . . .
C8 C 0.3420(6) 0.3961(4) 1.0456(3) 0.0403(13) Uani 1 1 d . . . . .
H8 H 0.3096 0.3972 1.0939 0.048 Uiso 1 1 calc R U . . .
C9 C 0.4489(6) 0.3856(4) 1.0417(3) 0.0384(13) Uani 1 1 d . . . . .
H9 H 0.4918 0.3803 1.0861 0.046 Uiso 1 1 calc R U . . .
C10 C 0.4915(5) 0.3829(3) 0.9692(3) 0.0306(11) Uani 1 1 d . . . . .
C11 C 0.6938(6) 0.3736(4) 0.9947(3) 0.0427(14) Uani 1 1 d D . . . .
H11A H 0.7056 0.4161 1.0430 0.051 Uiso 1 1 calc R U . . .
H11B H 0.7668 0.3932 0.9681 0.051 Uiso 1 1 calc R U . . .
C12 C 0.6710(8) 0.2790(5) 1.0143(4) 0.065(2) Uani 1 1 d D . . . .
H12A H 0.6619 0.2372 0.9667 0.097 Uiso 1 1 calc R U . . .
H12B H 0.5987 0.2594 1.0406 0.097 Uiso 1 1 calc R U . . .
H12C H 0.7378 0.2801 1.0481 0.097 Uiso 1 1 calc R U . . .
C13 C 0.7430(4) 0.4517(3) 0.7085(3) 0.0316(11) Uani 1 1 d . . . . .
H13A H 0.7413 0.4398 0.6517 0.038 Uiso 1 1 calc R U . . .
H13B H 0.8236 0.4626 0.7312 0.038 Uiso 1 1 calc R U . . .
C14 C 0.7098(4) 0.5313(3) 0.7321(3) 0.0292(10) Uani 1 1 d . . . . .
C15 C 0.6035(5) 0.6126(3) 0.7545(3) 0.0303(11) Uani 1 1 d . . . . .
C16 C 0.5124(6) 0.6464(4) 0.7644(3) 0.0387(13) Uani 1 1 d . . . . .
H16 H 0.4316 0.6082 0.7594 0.046 Uiso 1 1 calc R U . . .
C17 C 0.5474(7) 0.7390(5) 0.7819(3) 0.0503(17) Uani 1 1 d . . . . .
H17 H 0.4883 0.7644 0.7892 0.060 Uiso 1 1 calc R U . . .
C18 C 0.6657(7) 0.7968(4) 0.7893(3) 0.0495(16) Uani 1 1 d . . . . .
H18 H 0.6845 0.8596 0.8012 0.059 Uiso 1 1 calc R U . . .
C19 C 0.7540(6) 0.7639(4) 0.7797(4) 0.0472(15) Uani 1 1 d . . . . .
H19 H 0.8346 0.8023 0.7848 0.057 Uiso 1 1 calc R U . . .
C20 C 0.7203(5) 0.6709(4) 0.7619(3) 0.0381(13) Uani 1 1 d . . . . .
C21A C 0.9167(9) 0.6448(9) 0.7344(8) 0.0547(13) Uani 0.591(11) 1 d D . P C 1
H21A H 0.9503 0.6071 0.7606 0.066 Uiso 0.591(11) 1 calc R U P C 1
H21B H 0.9581 0.7077 0.7593 0.066 Uiso 0.591(11) 1 calc R U P C 1
C21B C 0.9141(12) 0.6564(12) 0.7698(11) 0.0547(13) Uani 0.409(11) 1 d D . P C 2
H21C H 0.9497 0.6102 0.7724 0.066 Uiso 0.409(11) 1 calc R U P C 2
H21D H 0.9353 0.6990 0.8187 0.066 Uiso 0.409(11) 1 calc R U P C 2
C22A C 0.9450(10) 0.6369(8) 0.6459(7) 0.0547(13) Uani 0.591(11) 1 d D . P C 1
H22A H 0.8822 0.5856 0.6155 0.082 Uiso 0.591(11) 1 calc R U P C 1
H22B H 1.0207 0.6283 0.6422 0.082 Uiso 0.591(11) 1 calc R U P C 1
H22C H 0.9495 0.6919 0.6260 0.082 Uiso 0.591(11) 1 calc R U P C 1
C22B C 0.9461(15) 0.7063(11) 0.6942(10) 0.0547(13) Uani 0.409(11) 1 d D . P C 2
H22D H 0.9028 0.6649 0.6479 0.082 Uiso 0.409(11) 1 calc R U P C 2
H22E H 1.0312 0.7246 0.6895 0.082 Uiso 0.409(11) 1 calc R U P C 2
H22F H 0.9236 0.7592 0.6998 0.082 Uiso 0.409(11) 1 calc R U P C 2
C23 C 0.4931(4) 0.1346(3) 0.6406(3) 0.0274(10) Uani 1 1 d . . . . .
H23A H 0.4896 0.1509 0.5884 0.033 Uiso 1 1 calc R U . . .
H23B H 0.5565 0.1097 0.6448 0.033 Uiso 1 1 calc R U . . .
C24 C 0.3899(4) 0.0074(3) 0.7071(3) 0.0254(10) Uani 1 1 d . . . . .
H24A H 0.4609 0.0389 0.7439 0.031 Uiso 1 1 calc R U . . .
H24B H 0.3980 -0.0473 0.6792 0.031 Uiso 1 1 calc R U . . .
C25 C 0.2818(4) -0.0175(3) 0.7496(3) 0.0226(9) Uani 1 1 d . . . . .
C26 C 0.1226(4) -0.0125(3) 0.7983(3) 0.0232(9) Uani 1 1 d . . . . .
C27 C 0.0223(4) 0.0053(3) 0.8193(3) 0.0272(10) Uani 1 1 d . . . . .
H27 H -0.0057 0.0431 0.7934 0.033 Uiso 1 1 calc R U . . .
C28 C -0.0347(4) -0.0344(4) 0.8794(3) 0.0324(11) Uani 1 1 d . . . . .
H28 H -0.1024 -0.0229 0.8953 0.039 Uiso 1 1 calc R U . . .
C29 C 0.0057(5) -0.0911(4) 0.9171(3) 0.0377(12) Uani 1 1 d . . . . .
H29 H -0.0350 -0.1165 0.9584 0.045 Uiso 1 1 calc R U . . .
C30 C 0.1021(5) -0.1112(4) 0.8963(3) 0.0351(12) Uani 1 1 d . . . . .
H30 H 0.1285 -0.1502 0.9217 0.042 Uiso 1 1 calc R U . . .
C31 C 0.1591(4) -0.0713(3) 0.8359(3) 0.0266(10) Uani 1 1 d . . . . .
C32 C 0.3225(4) -0.1340(3) 0.8195(3) 0.0321(11) Uani 1 1 d . . . . .
H32A H 0.3331 -0.1321 0.8760 0.038 Uiso 1 1 calc R U . . .
H32B H 0.4018 -0.1131 0.8004 0.038 Uiso 1 1 calc R U . . .
C33 C 0.2536(6) -0.2298(4) 0.7814(5) 0.0547(13) Uani 1 1 d . . . . .
H33A H 0.2505 -0.2329 0.7252 0.082 Uiso 1 1 calc R U . . .
H33B H 0.1732 -0.2489 0.7972 0.082 Uiso 1 1 calc R U . . .
H33C H 0.2928 -0.2694 0.7971 0.082 Uiso 1 1 calc R U . . .
C34 C 0.3155(5) 0.0127(4) 0.5778(3) 0.0325(11) Uani 1 1 d . . . . .
H34A H 0.2674 -0.0488 0.5860 0.039 Uiso 1 1 calc R U . . .
H34B H 0.3731 0.0084 0.5406 0.039 Uiso 1 1 calc R U . . .
C35 C 0.2375(5) 0.0558(3) 0.5460(3) 0.0314(11) Uani 1 1 d . . . . .
C36 C 0.1287(5) 0.1340(4) 0.5377(3) 0.0345(12) Uani 1 1 d . . . . .
C37 C 0.0688(5) 0.1938(4) 0.5505(4) 0.0407(13) Uani 1 1 d . . . . .
H37 H 0.0772 0.2304 0.5989 0.049 Uiso 1 1 calc R U . . .
C38 C -0.0042(6) 0.1968(5) 0.4876(5) 0.0568(18) Uani 1 1 d . . . . .
H38 H -0.0465 0.2364 0.4935 0.068 Uiso 1 1 calc R U . . .
C39 C -0.0161(6) 0.1430(5) 0.4168(4) 0.064(2) Uani 1 1 d . . . . .
H39 H -0.0672 0.1467 0.3761 0.077 Uiso 1 1 calc R U . . .
C40 C 0.0420(6) 0.0856(5) 0.4035(4) 0.0521(17) Uani 1 1 d . . . . .
H40 H 0.0334 0.0496 0.3548 0.062 Uiso 1 1 calc R U . . .
C41 C 0.1157(5) 0.0820(4) 0.4657(3) 0.0417(14) Uani 1 1 d . . . . .
C42 C 0.2057(7) -0.0298(4) 0.4097(3) 0.0514(17) Uani 1 1 d . . . . .
H42A H 0.1299 -0.0650 0.3785 0.062 Uiso 1 1 calc R U . . .
H42B H 0.2343 -0.0724 0.4325 0.062 Uiso 1 1 calc R U . . .
C43 C 0.2929(9) 0.0178(6) 0.3586(4) 0.072(2) Uani 1 1 d . . . . .
H43A H 0.3005 -0.0256 0.3166 0.108 Uiso 1 1 calc R U . . .
H43B H 0.3696 0.0494 0.3884 0.108 Uiso 1 1 calc R U . . .
H43C H 0.2660 0.0612 0.3369 0.108 Uiso 1 1 calc R U . . .
C44 C 0.3929(4) 0.1490(3) 0.8800(3) 0.0265(10) Uani 1 1 d . . . . .
H44 H 0.4576 0.1357 0.8606 0.032 Uiso 1 1 calc R U . . .
C45 C 0.4190(6) 0.0778(5) 0.9897(4) 0.0494(16) Uani 1 1 d . . . . .
H45A H 0.3598 0.0194 0.9945 0.074 Uiso 1 1 calc R U . . .
H45B H 0.4525 0.1109 1.0412 0.074 Uiso 1 1 calc R U . . .
H45C H 0.4820 0.0689 0.9604 0.074 Uiso 1 1 calc R U . . .
C46 C 0.2636(5) 0.1461(4) 0.9822(3) 0.0400(13) Uani 1 1 d . . . . .
H46A H 0.2596 0.2017 0.9676 0.060 Uiso 1 1 calc R U . . .
H46B H 0.2741 0.1522 1.0385 0.060 Uiso 1 1 calc R U . . .
H46C H 0.1902 0.0961 0.9626 0.060 Uiso 1 1 calc R U . . .
C47 C 0.1179(4) 0.2209(3) 0.8040(3) 0.0300(11) Uani 1 1 d D . . . .
H47 H 0.1682 0.2195 0.8463 0.036 Uiso 1 1 calc R U . . .
C48 C -0.0562(5) 0.2465(5) 0.7577(4) 0.0462(15) Uani 1 1 d D . . . .
H48A H -0.0544 0.3081 0.7612 0.069 Uiso 1 1 calc R U . . .
H48B H -0.1366 0.2061 0.7627 0.069 Uiso 1 1 calc R U . . .
H48C H -0.0316 0.2287 0.7076 0.069 Uiso 1 1 calc R U . . .
C49 C -0.0033(5) 0.2586(4) 0.8982(4) 0.0510(17) Uani 1 1 d . . . . .
H49A H -0.0790 0.2132 0.9058 0.076 Uiso 1 1 calc R U . . .
H49B H -0.0087 0.3182 0.9079 0.076 Uiso 1 1 calc R U . . .
H49C H 0.0590 0.2561 0.9341 0.076 Uiso 1 1 calc R U . . .
C50 C 0.4347(8) 0.3384(5) 0.5488(4) 0.0702(14) Uani 1 1 d . . . . .
H50 H 0.3811 0.2849 0.5628 0.084 Uiso 1 1 calc R U . . .
C51 C 0.5365(8) 0.4131(5) 0.4482(4) 0.0702(14) Uani 1 1 d . . . . .
H51A H 0.5916 0.4498 0.4925 0.105 Uiso 1 1 calc R U . . .
H51B H 0.5091 0.4516 0.4198 0.105 Uiso 1 1 calc R U . . .
H51C H 0.5767 0.3823 0.4142 0.105 Uiso 1 1 calc R U . . .
C52 C 0.3590(8) 0.2725(5) 0.4179(4) 0.0702(14) Uani 1 1 d . . . . .
H52A H 0.3200 0.2190 0.4414 0.105 Uiso 1 1 calc R U . . .
H52B H 0.4085 0.2591 0.3791 0.105 Uiso 1 1 calc R U . . .
H52C H 0.2991 0.2906 0.3932 0.105 Uiso 1 1 calc R U . . .
C53B C 0.137(2) 0.501(2) 0.5788(15) 0.100(4) Uani 0.403(8) 1 d D . P B 2
H53A H 0.1649 0.4842 0.5298 0.151 Uiso 0.403(8) 1 calc R U P B 2
H53B H 0.1579 0.5662 0.5888 0.151 Uiso 0.403(8) 1 calc R U P B 2
H53C H 0.0506 0.4718 0.5759 0.151 Uiso 0.403(8) 1 calc R U P B 2
C54B C 0.181(2) 0.527(2) 0.7177(14) 0.100(4) Uani 0.403(8) 1 d D . P B 2
H54A H 0.2256 0.5190 0.7621 0.151 Uiso 0.403(8) 1 calc R U P B 2
H54B H 0.0969 0.5082 0.7267 0.151 Uiso 0.403(8) 1 calc R U P B 2
H54C H 0.2102 0.5902 0.7111 0.151 Uiso 0.403(8) 1 calc R U P B 2
N1 N 0.6558(3) 0.3738(3) 0.7370(2) 0.0256(8) Uani 1 1 d . . . . .
N2 N 0.4943(3) 0.3874(3) 0.8407(2) 0.0244(8) Uani 1 1 d . . . . .
N3 N 0.5942(4) 0.3752(3) 0.9449(2) 0.0315(9) Uani 1 1 d . . . . .
N4 N 0.5995(4) 0.5250(3) 0.7365(2) 0.0260(8) Uani 1 1 d . . . . .
N5 N 0.7869(4) 0.6179(3) 0.7482(3) 0.0396(11) Uani 1 1 d D . . . .
N6 N 0.3790(3) 0.0664(3) 0.6520(2) 0.0243(8) Uani 1 1 d . . . . .
N7 N 0.2019(3) 0.0206(3) 0.7444(2) 0.0225(8) Uani 1 1 d . . . . .
N8 N 0.2602(3) -0.0737(3) 0.8027(2) 0.0262(8) Uani 1 1 d . . . . .
N9 N 0.2066(4) 0.1163(3) 0.5873(2) 0.0295(9) Uani 1 1 d . . . . .
N10 N 0.1858(5) 0.0321(3) 0.4721(3) 0.0398(11) Uani 1 1 d . . . . .
N11 N 0.4314(7) 0.3442(4) 0.4766(3) 0.0626(18) Uani 1 1 d . . . . .
N12 N 0.3632(4) 0.1289(3) 0.9492(2) 0.0304(9) Uani 1 1 d . . . . .
N13 N 0.0246(4) 0.2414(3) 0.8197(3) 0.0370(10) Uani 1 1 d D . . . .
N14A N 0.3333(10) 0.3906(7) 0.7053(7) 0.0301(19) Uani 0.597(8) 1 d . . P B 1
N15B N 0.1951(19) 0.4706(16) 0.6458(11) 0.100(4) Uani 0.403(8) 1 d D . P B 2
O1 O 0.4281(3) 0.2516(2) 0.69510(17) 0.0209(6) Uani 1 1 d . . . . .
O2 O 0.4987(4) 0.3937(2) 0.6021(2) 0.0391(9) Uani 1 1 d . . . . .
O3 O 0.3419(3) 0.1840(2) 0.83920(18) 0.0265(7) Uani 1 1 d . . . . .
O4 O 0.1451(3) 0.2033(3) 0.7380(2) 0.0327(8) Uani 1 1 d D . . . .
O5A O 0.2518(15) 0.3885(11) 0.6719(10) 0.100(4) Uani 0.597(8) 1 d . . P B 1
O14B O 0.3280(13) 0.4257(9) 0.7158(8) 0.0301(19) Uani 0.403(8) 1 d D . P B 2
F9A F 0.9743(10) 0.4613(9) 0.8378(8) 0.1091(12) Uani 0.504(5) 1 d D . P A 1
F9B F 0.9139(10) 0.5512(9) 0.8981(8) 0.1091(12) Uani 0.496(5) 1 d D . P A 2
F10A F 1.0272(12) 0.4885(9) 0.7463(8) 0.1091(12) Uani 0.504(5) 1 d D . P A 1
F10B F 1.0344(11) 0.5235(9) 0.9734(7) 0.1091(12) Uani 0.496(5) 1 d D . P A 2
F11A F 1.1660(10) 0.5751(9) 0.8357(9) 0.1091(12) Uani 0.504(5) 1 d D . P A 1
F11B F 1.0808(11) 0.4658(9) 0.8803(8) 0.1091(12) Uani 0.496(5) 1 d D . P A 2
F12A F 1.1414(12) 0.4351(9) 0.7887(8) 0.1091(12) Uani 0.504(5) 1 d D . P A 1
F12B F 1.0956(12) 0.5985(9) 0.8687(9) 0.1091(12) Uani 0.496(5) 1 d D . P A 2
Fe1 Fe 0.47536(5) 0.38672(4) 0.72112(3) 0.0199(2) Uani 1 1 d . . . . .
Fe2 Fe 0.27530(5) 0.15193(4) 0.70629(4) 0.0211(2) Uani 1 1 d . . . . .
B2 B 0.3376(10) 0.7985(8) 0.5317(6) 0.1082(14) Uani 1 1 d D . . . .
F5 F 0.2830(6) 0.8134(5) 0.4675(4) 0.1091(12) Uani 1 1 d D . . . .
F6 F 0.2668(7) 0.7978(5) 0.5919(3) 0.1082(14) Uani 1 1 d D . . . .
F7 F 0.4474(7) 0.8753(5) 0.5449(4) 0.1082(14) Uani 1 1 d D . . . .
F8A F 0.410(2) 0.7511(16) 0.5220(9) 0.1082(14) Uani 0.437(18) 1 d D . P D 1
F8B F 0.3362(18) 0.7115(10) 0.5101(7) 0.1082(14) Uani 0.563(18) 1 d D . P D 2
B1 B 0.3091(5) 0.9262(4) 0.1430(4) 0.0347(13) Uani 1 1 d D . . . .
F1 F 0.2802(3) 0.8984(2) 0.0643(2) 0.0505(9) Uani 1 1 d . . . . .
F2 F 0.3306(3) 0.8585(3) 0.1768(2) 0.0472(9) Uani 1 1 d . . . . .
F3 F 0.4102(3) 1.0032(3) 0.1576(2) 0.0636(12) Uani 1 1 d D . . . .
F4 F 0.2160(3) 0.9430(3) 0.1754(2) 0.0558(10) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
F9A B3A F12A 119.8(14) .
F10A B3A F9A 82.7(11) .
F10A B3A F12A 95.4(13) .
F11A B3A F9A 127.7(14) .
F11A B3A F10A 109.9(16) .
F11A B3A F12A 109.5(13) .
F9B B3B F11B 159.9(18) .
F10B B3B F9B 97.0(11) .
F10B B3B F11B 86.9(10) .
F12B B3B F9B 100.7(12) .
F12B B3B F10B 111.5(17) .
F12B B3B F11B 96.1(11) .
C2 C1 H1 109.4 .
C23 C1 H1 109.4 .
C23 C1 C2 109.5(4) .
O1 C1 H1 109.4 .
O1 C1 C2 110.2(4) .
O1 C1 C23 109.0(4) .
C1 C2 H2A 109.9 .
C1 C2 H2B 109.9 .
H2A C2 H2B 108.3 .
N1 C2 C1 109.1(4) .
N1 C2 H2A 109.9 .
N1 C2 H2B 109.9 .
H3A C3 H3B 108.0 .
C4 C3 H3A 109.4 .
C4 C3 H3B 109.4 .
N1 C3 H3A 109.4 .
N1 C3 H3B 109.4 .
N1 C3 C4 111.2(4) .
N2 C4 C3 123.4(4) .
N2 C4 N3 112.7(5) .
N3 C4 C3 123.9(4) .
C6 C5 C10 121.1(5) .
C6 C5 N2 130.9(4) .
N2 C5 C10 108.0(4) .
N15B C5B H5B 113.1 .
O14B C5B H5B 113.1 .
O14B C5B N15B 134(3) .
C5 C6 H6 121.1 .
C5 C6 C7 117.7(5) .
C7 C6 H6 121.1 .
C6 C7 H7 119.6 .
C6 C7 C8 120.8(6) .
C8 C7 H7 119.6 .
C7 C8 H8 119.0 .
C9 C8 C7 122.1(5) .
C9 C8 H8 119.0 .
C8 C9 H9 121.7 .
C8 C9 C10 116.7(5) .
C10 C9 H9 121.7 .
C9 C10 C5 121.6(5) .
N3 C10 C5 106.3(4) .
N3 C10 C9 132.1(5) .
H11A C11 H11B 108.0 .
C12 C11 H11A 109.4 .
C12 C11 H11B 109.4 .
N3 C11 H11A 109.4 .
N3 C11 H11B 109.4 .
N3 C11 C12 111.2(5) .
C11 C12 H12A 109.5 .
C11 C12 H12B 109.5 .
C11 C12 H12C 109.5 .
H12A C12 H12B 109.5 .
H12A C12 H12C 109.5 .
H12B C12 H12C 109.5 .
H13A C13 H13B 108.5 .
C14 C13 H13A 110.2 .
C14 C13 H13B 110.2 .
N1 C13 H13A 110.2 .
N1 C13 H13B 110.2 .
N1 C13 C14 107.6(4) .
N4 C14 C13 122.4(4) .
N4 C14 N5 112.3(5) .
N5 C14 C13 125.3(5) .
C20 C15 C16 120.2(5) .
C20 C15 N4 109.1(5) .
N4 C15 C16 130.7(5) .
C15 C16 H16 122.0 .
C17 C16 C15 115.9(6) .
C17 C16 H16 122.0 .
C16 C17 H17 118.4 .
C16 C17 C18 123.2(6) .
C18 C17 H17 118.4 .
C17 C18 H18 119.6 .
C19 C18 C17 120.8(6) .
C19 C18 H18 119.6 .
C18 C19 H19 121.6 .
C18 C19 C20 116.8(6) .
C20 C19 H19 121.6 .
C15 C20 C19 123.1(6) .
N5 C20 C15 106.0(5) .
N5 C20 C19 130.8(6) .
H21A C21A H21B 107.4 .
C22A C21A H21A 108.3 .
C22A C21A H21B 108.3 .
N5 C21A H21A 108.3 .
N5 C21A H21B 108.3 .
N5 C21A C22A 116.0(9) .
H21C C21B H21D 110.2 .
C22B C21B H21C 112.7 .
C22B C21B H21D 112.7 .
N5 C21B H21C 112.7 .
N5 C21B H21D 112.7 .
N5 C21B C22B 95.3(11) .
C21A C22A H22A 109.5 .
C21A C22A H22B 109.5 .
C21A C22A H22C 109.5 .
H22A C22A H22B 109.5 .
H22A C22A H22C 109.5 .
H22B C22A H22C 109.5 .
C21B C22B H22D 109.5 .
C21B C22B H22E 109.5 .
C21B C22B H22F 109.5 .
H22D C22B H22E 109.5 .
H22D C22B H22F 109.5 .
H22E C22B H22F 109.5 .
C1 C23 H23A 109.6 .
C1 C23 H23B 109.6 .
H23A C23 H23B 108.1 .
N6 C23 C1 110.4(4) .
N6 C23 H23A 109.6 .
N6 C23 H23B 109.6 .
H24A C24 H24B 108.4 .
C25 C24 H24A 110.0 .
C25 C24 H24B 110.0 .
N6 C24 H24A 110.0 .
N6 C24 H24B 110.0 .
N6 C24 C25 108.5(4) .
N7 C25 C24 122.7(4) .
N7 C25 N8 112.6(4) .
N8 C25 C24 124.4(4) .
C27 C26 C31 119.8(4) .
N7 C26 C27 131.3(4) .
N7 C26 C31 108.9(4) .
C26 C27 H27 121.2 .
C28 C27 C26 117.6(5) .
C28 C27 H27 121.2 .
C27 C28 H28 119.4 .
C27 C28 C29 121.2(5) .
C29 C28 H28 119.4 .
C28 C29 H29 118.9 .
C30 C29 C28 122.2(5) .
C30 C29 H29 118.9 .
C29 C30 H30 121.8 .
C29 C30 C31 116.4(5) .
C31 C30 H30 121.8 .
C30 C31 C26 122.7(5) .
N8 C31 C26 105.6(4) .
N8 C31 C30 131.6(5) .
H32A C32 H32B 108.0 .
C33 C32 H32A 109.4 .
C33 C32 H32B 109.4 .
N8 C32 H32A 109.4 .
N8 C32 H32B 109.4 .
N8 C32 C33 111.0(5) .
C32 C33 H33A 109.5 .
C32 C33 H33B 109.5 .
C32 C33 H33C 109.5 .
H33A C33 H33B 109.5 .
H33A C33 H33C 109.5 .
H33B C33 H33C 109.5 .
H34A C34 H34B 108.2 .
C35 C34 H34A 109.7 .
C35 C34 H34B 109.7 .
N6 C34 H34A 109.7 .
N6 C34 H34B 109.7 .
N6 C34 C35 109.7(4) .
N9 C35 C34 123.4(4) .
N9 C35 N10 113.5(5) .
N10 C35 C34 123.0(5) .
C41 C36 C37 120.6(5) .
N9 C36 C37 130.0(5) .
N9 C36 C41 109.4(5) .
C36 C37 H37 121.9 .
C36 C37 C38 116.2(6) .
C38 C37 H37 121.9 .
C37 C38 H38 119.3 .
C39 C38 C37 121.5(7) .
C39 C38 H38 119.3 .
C38 C39 H39 118.6 .
C40 C39 C38 122.9(6) .
C40 C39 H39 118.6 .
C39 C40 H40 121.8 .
C39 C40 C41 116.4(7) .
C41 C40 H40 121.8 .
C36 C41 C40 122.4(6) .
N10 C41 C36 106.1(5) .
N10 C41 C40 131.4(6) .
H42A C42 H42B 107.9 .
C43 C42 H42A 109.1 .
C43 C42 H42B 109.1 .
N10 C42 H42A 109.1 .
N10 C42 H42B 109.1 .
N10 C42 C43 112.3(6) .
C42 C43 H43A 109.5 .
C42 C43 H43B 109.5 .
C42 C43 H43C 109.5 .
H43A C43 H43B 109.5 .
H43A C43 H43C 109.5 .
H43B C43 H43C 109.5 .
N12 C44 H44 117.8 .
O3 C44 H44 117.8 .
O3 C44 N12 124.4(5) .
H45A C45 H45B 109.5 .
H45A C45 H45C 109.5 .
H45B C45 H45C 109.5 .
N12 C45 H45A 109.5 .
N12 C45 H45B 109.5 .
N12 C45 H45C 109.5 .
H46A C46 H46B 109.5 .
H46A C46 H46C 109.5 .
H46B C46 H46C 109.5 .
N12 C46 H46A 109.5 .
N12 C46 H46B 109.5 .
N12 C46 H46C 109.5 .
N13 C47 H47 117.5 .
O4 C47 H47 117.5 .
O4 C47 N13 124.9(5) .
H48A C48 H48B 109.5 .
H48A C48 H48C 109.5 .
H48B C48 H48C 109.5 .
N13 C48 H48A 109.5 .
N13 C48 H48B 109.5 .
N13 C48 H48C 109.5 .
H49A C49 H49B 109.5 .
H49A C49 H49C 109.5 .
H49B C49 H49C 109.5 .
N13 C49 H49A 109.5 .
N13 C49 H49B 109.5 .
N13 C49 H49C 109.5 .
N11 C50 H50 116.0 .
O2 C50 H50 116.0 .
O2 C50 N11 127.9(7) .
H51A C51 H51B 109.5 .
H51A C51 H51C 109.5 .
H51B C51 H51C 109.5 .
N11 C51 H51A 109.5 .
N11 C51 H51B 109.5 .
N11 C51 H51C 109.5 .
H52A C52 H52B 109.5 .
H52A C52 H52C 109.5 .
H52B C52 H52C 109.5 .
N11 C52 H52A 109.5 .
N11 C52 H52B 109.5 .
N11 C52 H52C 109.5 .
H53A C53B H53B 109.5 .
H53A C53B H53C 109.5 .
H53B C53B H53C 109.5 .
N15B C53B H53A 109.5 .
N15B C53B H53B 109.5 .
N15B C53B H53C 109.5 .
H54A C54B H54B 109.5 .
H54A C54B H54C 109.5 .
H54B C54B H54C 109.5 .
N15B C54B H54A 109.5 .
N15B C54B H54B 109.5 .
N15B C54B H54C 109.5 .
C2 N1 C3 112.7(4) .
C2 N1 C13 111.8(4) .
C2 N1 Fe1 102.6(3) .
C3 N1 C13 111.4(4) .
C3 N1 Fe1 110.7(3) .
C13 N1 Fe1 107.1(3) .
C4 N2 C5 106.1(4) .
C4 N2 Fe1 116.2(3) .
C5 N2 Fe1 137.6(3) .
C4 N3 C10 107.0(4) .
C4 N3 C11 126.6(5) .
C10 N3 C11 126.1(5) .
C14 N4 C15 105.7(4) .
C14 N4 Fe1 113.2(3) .
C15 N4 Fe1 141.0(4) .
C14 N5 C20 106.9(5) .
C14 N5 C21A 122.5(7) .
C14 N5 C21B 132.0(9) .
C20 N5 C21A 129.3(7) .
C20 N5 C21B 119.2(9) .
C23 N6 C24 113.2(4) .
C23 N6 C34 111.8(4) .
C23 N6 Fe2 103.0(3) .
C24 N6 C34 110.7(4) .
C24 N6 Fe2 107.9(3) .
C34 N6 Fe2 109.9(3) .
C25 N7 C26 105.7(4) .
C25 N7 Fe2 111.8(3) .
C26 N7 Fe2 133.3(3) .
C25 N8 C31 107.2(4) .
C25 N8 C32 128.2(4) .
C31 N8 C32 124.4(4) .
C35 N9 C36 104.8(4) .
C35 N9 Fe2 116.2(3) .
C36 N9 Fe2 138.8(4) .
C35 N10 C41 106.0(5) .
C35 N10 C42 127.6(5) .
C41 N10 C42 126.2(5) .
C50 N11 C51 117.9(7) .
C50 N11 C52 123.6(6) .
C52 N11 C51 114.9(5) .
C44 N12 C45 120.7(5) .
C44 N12 C46 120.9(4) .
C46 N12 C45 117.9(5) .
C47 N13 C48 120.9(5) .
C47 N13 C49 121.8(5) .
C49 N13 C48 117.4(5) .
O5A N14A Fe1 157.8(13) .
C5B N15B C53B 144(2) .
C5B N15B C54B 111(2) .
C54B N15B C53B 103.9(18) .
C1 O1 Fe1 116.3(3) .
C1 O1 Fe2 107.8(3) .
Fe2 O1 Fe1 130.40(16) .
C50 O2 Fe1 124.1(4) .
C44 O3 Fe2 132.3(3) .
C47 O4 Fe2 127.8(3) .
C5B O14B Fe1 132(2) .
F10B F10B B3B 132.7(16) 2_767
N2 Fe1 N1 78.45(15) .
N2 Fe1 N4 89.82(15) .
N2 Fe1 O2 166.89(17) .
N4 Fe1 N1 76.19(15) .
N14A Fe1 N1 176.6(4) .
N14A Fe1 N2 103.2(4) .
N14A Fe1 N4 106.7(4) .
N14A Fe1 O1 97.1(4) .
N14A Fe1 O2 89.4(4) .
O1 Fe1 N1 79.74(13) .
O1 Fe1 N2 93.90(14) .
O1 Fe1 N4 154.38(14) .
O1 Fe1 O2 87.90(13) .
O1 Fe1 O14B 111.6(4) .
O2 Fe1 N1 89.12(16) .
O2 Fe1 N4 83.11(15) .
O14B Fe1 N1 168.5(4) .
O14B Fe1 N2 98.6(4) .
O14B Fe1 N4 92.8(4) .
O14B Fe1 O2 92.8(4) .
N6 Fe2 O3 104.35(13) .
N7 Fe2 N6 73.35(14) .
N7 Fe2 O3 77.01(13) .
N9 Fe2 N6 75.87(15) .
N9 Fe2 N7 99.95(15) .
N9 Fe2 O3 176.66(14) .
O1 Fe2 N6 80.88(13) .
O1 Fe2 N7 143.31(13) .
O1 Fe2 N9 98.52(14) .
O1 Fe2 O3 84.79(12) .
O1 Fe2 O4 110.93(14) .
O4 Fe2 N6 165.23(15) .
O4 Fe2 N7 99.41(14) .
O4 Fe2 N9 93.15(16) .
O4 Fe2 O3 86.03(13) .
F5 B2 F6 108.3(8) .
F5 B2 F7 102.5(8) .
F5 B2 F8B 102.9(10) .
F6 B2 F7 112.0(8) .
F6 B2 F8B 108.5(10) .
F8A B2 F5 118.8(10) .
F8A B2 F6 125.6(11) .
F8A B2 F7 83.7(13) .
F8B B2 F7 121.4(11) .
F1 B1 F2 109.6(5) .
F1 B1 F3 110.8(5) .
F3 B1 F2 108.4(4) .
F4 B1 F1 109.3(5) .
F4 B1 F2 109.0(5) .
F4 B1 F3 109.7(5) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B3A F9A 1.368(12) .
B3A F10A 1.363(14) .
B3A F11A 1.318(12) .
B3A F12A 1.392(13) .
B3B F9B 1.424(12) .
B3B F10B 1.422(14) .
B3B F11B 1.452(12) .
B3B F12B 1.401(14) .
C1 H1 1.0000 .
C1 C2 1.531(6) .
C1 C23 1.515(7) .
C1 O1 1.429(5) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C2 N1 1.483(6) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C3 C4 1.500(7) .
C3 N1 1.486(6) .
C4 N2 1.316(6) .
C4 N3 1.356(6) .
C5 C6 1.376(7) .
C5 C10 1.407(7) .
C5 N2 1.398(6) .
C5B H5B 0.9500 .
C5B N15B 1.329(19) .
C5B O14B 1.230(19) .
C6 H6 0.9500 .
C6 C7 1.387(7) .
C7 H7 0.9500 .
C7 C8 1.408(8) .
C8 H8 0.9500 .
C8 C9 1.373(9) .
C9 H9 0.9500 .
C9 C10 1.394(8) .
C10 N3 1.377(7) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C11 C12 1.540(8) .
C11 N3 1.473(7) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C13 C14 1.490(7) .
C13 N1 1.490(6) .
C14 N4 1.315(7) .
C14 N5 1.365(7) .
C15 C16 1.403(8) .
C15 C20 1.389(8) .
C15 N4 1.392(6) .
C16 H16 0.9500 .
C16 C17 1.390(9) .
C17 H17 0.9500 .
C17 C18 1.400(11) .
C18 H18 0.9500 .
C18 C19 1.362(10) .
C19 H19 0.9500 .
C19 C20 1.397(8) .
C20 N5 1.376(8) .
C21A H21A 0.9900 .
C21A H21B 0.9900 .
C21A C22A 1.604(14) .
C21A N5 1.521(11) .
C21B H21C 0.9900 .
C21B H21D 0.9900 .
C21B C22B 1.630(16) .
C21B N5 1.461(14) .
C22A H22A 0.9800 .
C22A H22B 0.9800 .
C22A H22C 0.9800 .
C22B H22D 0.9800 .
C22B H22E 0.9800 .
C22B H22F 0.9800 .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C23 N6 1.476(6) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C24 C25 1.493(6) .
C24 N6 1.476(6) .
C25 N7 1.326(6) .
C25 N8 1.354(6) .
C26 C27 1.400(7) .
C26 C31 1.402(7) .
C26 N7 1.397(6) .
C27 H27 0.9500 .
C27 C28 1.388(7) .
C28 H28 0.9500 .
C28 C29 1.401(8) .
C29 H29 0.9500 .
C29 C30 1.371(8) .
C30 H30 0.9500 .
C30 C31 1.394(7) .
C31 N8 1.392(6) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C32 C33 1.521(9) .
C32 N8 1.478(6) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C34 C35 1.489(7) .
C34 N6 1.482(6) .
C35 N9 1.309(7) .
C35 N10 1.364(7) .
C36 C37 1.402(9) .
C36 C41 1.392(9) .
C36 N9 1.387(6) .
C37 H37 0.9500 .
C37 C38 1.404(8) .
C38 H38 0.9500 .
C38 C39 1.391(12) .
C39 H39 0.9500 .
C39 C40 1.352(12) .
C40 H40 0.9500 .
C40 C41 1.404(8) .
C41 N10 1.373(9) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C42 C43 1.483(10) .
C42 N10 1.473(8) .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44 0.9500 .
C44 N12 1.330(6) .
C44 O3 1.237(6) .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C45 N12 1.467(7) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C46 N12 1.459(7) .
C47 H47 0.9500 .
C47 N13 1.319(7) .
C47 O4 1.244(6) .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C48 N13 1.467(8) .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C49 N13 1.448(8) .
C50 H50 0.9500 .
C50 N11 1.283(8) .
C50 O2 1.229(8) .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C51 N11 1.520(10) .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C52 N11 1.441(9) .
C53B H53A 0.9800 .
C53B H53B 0.9800 .
C53B H53C 0.9800 .
C53B N15B 1.569(17) .
C54B H54A 0.9800 .
C54B H54B 0.9800 .
C54B H54C 0.9800 .
C54B N15B 1.512(18) .
N1 Fe1 2.284(4) .
N2 Fe1 2.100(4) .
N4 Fe1 2.182(4) .
N6 Fe2 2.322(4) .
N7 Fe2 2.195(4) .
N9 Fe2 2.145(4) .
N14A O5A 1.118(16) .
N14A Fe1 1.762(11) .
O1 Fe1 2.032(3) .
O1 Fe2 2.020(3) .
O2 Fe1 2.133(3) .
O3 Fe2 2.367(3) .
O4 Fe2 2.092(3) .
O14B Fe1 2.099(13) .
F10B F10B 1.40(3) 2_767
B2 F5 1.375(10) .
B2 F6 1.387(10) .
B2 F7 1.451(11) .
B2 F8A 1.360(12) .
B2 F8B 1.400(12) .
B1 F1 1.386(8) .
B1 F2 1.405(7) .
B1 F3 1.391(7) .
B1 F4 1.380(7) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
C1 C2 N1 C3 73.2(5) .
C1 C2 N1 C13 -160.3(4) .
C1 C2 N1 Fe1 -45.9(4) .
C1 C23 N6 C24 -87.1(5) .
C1 C23 N6 C34 147.0(4) .
C1 C23 N6 Fe2 29.1(4) .
C2 C1 C23 N6 -178.6(4) .
C2 C1 O1 Fe1 -27.6(4) .
C2 C1 O1 Fe2 175.8(3) .
C3 C4 N2 C5 -179.9(4) .
C3 C4 N2 Fe1 3.4(6) .
C3 C4 N3 C10 179.8(5) .
C3 C4 N3 C11 5.4(8) .
C4 C3 N1 C2 -113.7(4) .
C4 C3 N1 C13 119.6(4) .
C4 C3 N1 Fe1 0.6(5) .
C5 C6 C7 C8 0.1(8) .
C5 C10 N3 C4 -0.2(5) .
C5 C10 N3 C11 174.2(5) .
C6 C5 C10 C9 1.3(8) .
C6 C5 C10 N3 -177.5(4) .
C6 C5 N2 C4 177.5(5) .
C6 C5 N2 Fe1 -6.9(8) .
C6 C7 C8 C9 1.1(8) .
C7 C8 C9 C10 -1.1(8) .
C8 C9 C10 C5 -0.1(8) .
C8 C9 C10 N3 178.4(5) .
C9 C10 N3 C4 -178.9(5) .
C9 C10 N3 C11 -4.4(9) .
C10 C5 C6 C7 -1.3(7) .
C10 C5 N2 C4 0.5(5) .
C10 C5 N2 Fe1 176.1(4) .
C12 C11 N3 C4 -103.7(7) .
C12 C11 N3 C10 83.0(7) .
C13 C14 N4 C15 -175.7(4) .
C13 C14 N4 Fe1 7.6(6) .
C13 C14 N5 C20 175.6(5) .
C13 C14 N5 C21A 7.7(10) .
C13 C14 N5 C21B -20.7(14) .
C14 C13 N1 C2 150.2(4) .
C14 C13 N1 C3 -82.7(5) .
C14 C13 N1 Fe1 38.5(5) .
C15 C16 C17 C18 0.2(8) .
C15 C20 N5 C14 1.0(6) .
C15 C20 N5 C21A 167.9(8) .
C15 C20 N5 C21B -165.2(9) .
C16 C15 C20 C19 0.5(8) .
C16 C15 C20 N5 -179.4(5) .
C16 C15 N4 C14 178.3(5) .
C16 C15 N4 Fe1 -6.6(8) .
C16 C17 C18 C19 -0.2(9) .
C17 C18 C19 C20 0.3(9) .
C18 C19 C20 C15 -0.5(9) .
C18 C19 C20 N5 179.4(6) .
C19 C20 N5 C14 -178.9(6) .
C19 C20 N5 C21A -12.0(12) .
C19 C20 N5 C21B 14.9(12) .
C20 C15 C16 C17 -0.3(7) .
C20 C15 N4 C14 -1.1(5) .
C20 C15 N4 Fe1 174.0(4) .
C22A C21A N5 C14 68.8(12) .
C22A C21A N5 C20 -96.2(11) .
C22A C21A N5 C21B -170(3) .
C22B C21B N5 C14 118.1(11) .
C22B C21B N5 C20 -79.8(13) .
C22B C21B N5 C21A 42(2) .
C23 C1 C2 N1 170.8(4) .
C23 C1 O1 Fe1 -147.7(3) .
C23 C1 O1 Fe2 55.7(4) .
C24 C25 N7 C26 -173.4(4) .
C24 C25 N7 Fe2 -21.9(5) .
C24 C25 N8 C31 172.8(4) .
C24 C25 N8 C32 -12.4(8) .
C25 C24 N6 C23 146.4(4) .
C25 C24 N6 C34 -87.2(5) .
C25 C24 N6 Fe2 33.1(4) .
C26 C27 C28 C29 -0.8(8) .
C26 C31 N8 C25 1.1(5) .
C26 C31 N8 C32 -173.9(4) .
C27 C26 C31 C30 -2.5(7) .
C27 C26 C31 N8 -179.5(4) .
C27 C26 N7 C25 178.6(5) .
C27 C26 N7 Fe2 36.0(7) .
C27 C28 C29 C30 -0.8(9) .
C28 C29 C30 C31 0.7(8) .
C29 C30 C31 C26 1.0(8) .
C29 C30 C31 N8 177.0(5) .
C30 C31 N8 C25 -175.4(5) .
C30 C31 N8 C32 9.5(8) .
C31 C26 C27 C28 2.3(7) .
C31 C26 N7 C25 0.2(5) .
C31 C26 N7 Fe2 -142.4(4) .
C33 C32 N8 C25 -100.1(6) .
C33 C32 N8 C31 73.9(7) .
C34 C35 N9 C36 -176.1(5) .
C34 C35 N9 Fe2 0.1(7) .
C34 C35 N10 C41 176.4(5) .
C34 C35 N10 C42 -7.2(9) .
C35 C34 N6 C23 -90.4(5) .
C35 C34 N6 C24 142.4(4) .
C35 C34 N6 Fe2 23.3(5) .
C36 C37 C38 C39 0.1(9) .
C36 C41 N10 C35 -0.3(6) .
C36 C41 N10 C42 -176.7(5) .
C37 C36 C41 C40 -1.0(9) .
C37 C36 C41 N10 179.4(5) .
C37 C36 N9 C35 -179.3(6) .
C37 C36 N9 Fe2 5.9(9) .
C37 C38 C39 C40 -0.7(11) .
C38 C39 C40 C41 0.5(10) .
C39 C40 C41 C36 0.4(9) .
C39 C40 C41 N10 179.9(6) .
C40 C41 N10 C35 -179.8(6) .
C40 C41 N10 C42 3.7(10) .
C41 C36 C37 C38 0.7(8) .
C41 C36 N9 C35 -0.3(6) .
C41 C36 N9 Fe2 -175.2(4) .
C43 C42 N10 C35 -96.5(8) .
C43 C42 N10 C41 79.2(9) .
N1 C3 C4 N2 -2.6(7) .
N1 C3 C4 N3 178.2(4) .
N1 C13 C14 N4 -33.1(6) .
N1 C13 C14 N5 149.8(5) .
N2 C4 N3 C10 0.6(6) .
N2 C4 N3 C11 -173.8(5) .
N2 C5 C6 C7 -177.9(5) .
N2 C5 C10 C9 178.7(5) .
N2 C5 C10 N3 -0.2(5) .
N3 C4 N2 C5 -0.7(5) .
N3 C4 N2 Fe1 -177.4(3) .
N4 C14 N5 C20 -1.8(6) .
N4 C14 N5 C21A -169.7(7) .
N4 C14 N5 C21B 161.9(11) .
N4 C15 C16 C17 -179.6(5) .
N4 C15 C20 C19 179.9(5) .
N4 C15 C20 N5 0.0(6) .
N5 C14 N4 C15 1.7(6) .
N5 C14 N4 Fe1 -174.9(3) .
N6 C24 C25 N7 -9.3(6) .
N6 C24 C25 N8 177.4(4) .
N6 C34 C35 N9 -17.1(7) .
N6 C34 C35 N10 166.9(5) .
N7 C25 N8 C31 -1.1(5) .
N7 C25 N8 C32 173.7(4) .
N7 C26 C27 C28 -175.9(5) .
N7 C26 C31 C30 176.1(5) .
N7 C26 C31 N8 -0.9(5) .
N8 C25 N7 C26 0.5(5) .
N8 C25 N7 Fe2 152.1(3) .
N9 C35 N10 C41 0.1(6) .
N9 C35 N10 C42 176.5(5) .
N9 C36 C37 C38 179.5(5) .
N9 C36 C41 C40 180.0(5) .
N9 C36 C41 N10 0.4(6) .
N10 C35 N9 C36 0.2(6) .
N10 C35 N9 Fe2 176.4(3) .
N11 C50 O2 Fe1 168.7(8) .
N12 C44 O3 Fe2 -134.6(4) .
N13 C47 O4 Fe2 -170.1(4) .
N15B C5B O14B Fe1 -148(4) .
O1 C1 C2 N1 51.0(5) .
O1 C1 C23 N6 -58.0(5) .
O2 C50 N11 C51 17.9(15) .
O2 C50 N11 C52 175.1(10) .
O3 C44 N12 C45 172.5(5) .
O3 C44 N12 C46 1.0(8) .
O4 C47 N13 C48 -1.1(8) .
O4 C47 N13 C49 178.2(5) .
O5A N14A Fe1 N2 -172(3) .
O5A N14A Fe1 N4 94(3) .
O5A N14A Fe1 O1 -76(3) .
O5A N14A Fe1 O2 12(3) .
O5A N14A Fe1 O14B 115(5) .
O14B C5B N15B C53B 151(4) .
O14B C5B N15B C54B -23(7) .
F9B B3B F10B F10B 60(2) 2_767
F11B B3B F10B F10B -100(2) 2_767
F12B B3B F10B F10B 164.2(19) 2_767
