#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:50:16 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180198 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/94/7109496.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_7109496
loop_
_publ_author_name
'Amanda E. Baum'
'Sergey V. Lindeman'
'Adam T. Fiedler'
_publ_section_title
;
 Preparation of a semiquinonate-bridged diiron(II) complex and elucidation
 of its geometric and electronic structures
;
_journal_name_full               Chem.Commun.
_journal_page_first              6531
_journal_paper_doi               10.1039/c3cc42980f
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety
'C98 H76 B2 Fe2 N12 O4, 1.04(F6 P), 0.96(C H2 Cl2)'
_chemical_formula_sum
'C98.96 H77.93 B2 Cl1.93 F6.22 Fe2 N12 O4 P1.04'
_chemical_formula_weight         1851.12
_chemical_name_systematic
;
?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-04-02
_audit_creation_method
;
Olex2 1.2
(compiled Dec 5 2012 16:20:19, GUI svn.r4385)
;
_cell_angle_alpha                103.453(3)
_cell_angle_beta                 104.559(3)
_cell_angle_gamma                97.098(3)
_cell_formula_units_Z            1
_cell_length_a                   9.7382(3)
_cell_length_b                   13.2530(4)
_cell_length_c                   18.0619(7)
_cell_measurement_reflns_used    20404
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.7422
_cell_measurement_theta_min      3.4921
_cell_volume                     2152.89(14)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_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
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 10.3756
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details
;
1 omega -49.00 33.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- -40.6487 57.0000 -30.0000 82

2 omega -48.00 36.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- -40.6487 37.0000 -180.0000 84

3 omega -40.00 36.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- -40.6487 37.0000 -120.0000 76

4 omega -70.00 33.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- -40.6487 57.0000 90.0000 103

5 omega 46.00 94.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- 40.6487 -125.0000 -90.0000 48

6 omega 36.00 90.00 1.0000 3.9000
omega____ theta____ kappa____ phi______ frames
- 107.0378 -30.0000 150.0000 54

7 omega 47.00 106.00 1.0000 3.9000
omega____ theta____ kappa____ phi______ frames
- 107.0378 -94.0000 -30.0000 59

8 omega 31.00 128.00 1.0000 3.9000
omega____ theta____ kappa____ phi______ frames
- 107.0378 -77.0000 90.0000 97

9 omega 33.00 88.00 1.0000 3.9000
omega____ theta____ kappa____ phi______ frames
- 107.0378 -30.0000 90.0000 55

10 omega 44.00 103.00 1.0000 3.9000
omega____ theta____ kappa____ phi______ frames
- 107.0378 -94.0000 60.0000 59

11 omega 60.00 120.00 1.0000 3.9000
omega____ theta____ kappa____ phi______ frames
- 107.0378 -125.0000 -90.0000 60

12 omega 44.00 71.00 1.0000 3.9000
omega____ theta____ kappa____ phi______ frames
- 107.0378 -30.0000 -30.0000 27

13 omega 41.00 87.00 1.0000 3.9000
omega____ theta____ kappa____ phi______ frames
- 107.0378 -45.0000 -60.0000 46

14 omega 77.00 174.00 1.0000 3.9000
omega____ theta____ kappa____ phi______ frames
- 107.0378 30.0000 0.0000 97

15 omega 30.00 89.00 1.0000 3.9000
omega____ theta____ kappa____ phi______ frames
- 107.0378 -30.0000 -150.0000 59

16 omega 49.00 90.00 1.0000 3.9000
omega____ theta____ kappa____ phi______ frames
- 107.0378 -94.0000 -90.0000 41

17 omega 28.00 113.00 1.0000 3.9000
omega____ theta____ kappa____ phi______ frames
- 107.0378 -15.0000 0.0000 85

18 omega -115.00 -11.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- -40.6487 -57.0000 -60.0000 104

19 omega -115.00 -11.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- -40.6487 -57.0000 60.0000 104

20 omega -115.00 -11.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- -40.6487 -57.0000 -180.0000 104

21 omega 1.00 83.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- 40.6487 -99.0000 -150.0000 82

22 omega 7.00 119.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- 40.6487 77.0000 60.0000 112

23 omega -140.00 -28.00 1.0000 3.9000
omega____ theta____ kappa____ phi______ frames
- -61.5000 -77.0000 -60.0000 112

24 omega -140.00 -28.00 1.0000 3.9000
omega____ theta____ kappa____ phi______ frames
- -61.5000 -77.0000 30.0000 112

25 omega -140.00 -28.00 1.0000 3.9000
omega____ theta____ kappa____ phi______ frames
- -61.5000 -77.0000 -180.0000 112

26 omega 77.00 178.00 1.0000 3.9000
omega____ theta____ kappa____ phi______ frames
- 107.0378 61.0000 -150.0000 101

27 omega 73.00 178.00 1.0000 3.9000
omega____ theta____ kappa____ phi______ frames
- 107.0378 77.0000 -30.0000 105

28 omega 77.00 178.00 1.0000 3.9000
omega____ theta____ kappa____ phi______ frames
- 107.0378 30.0000 150.0000 101

29 omega 73.00 178.00 1.0000 3.9000
omega____ theta____ kappa____ phi______ frames
- 107.0378 77.0000 150.0000 105

30 omega 77.00 178.00 1.0000 3.9000
omega____ theta____ kappa____ phi______ frames
- 107.0378 61.0000 90.0000 101

31 omega 77.00 178.00 1.0000 3.9000
omega____ theta____ kappa____ phi______ frames
- 107.0378 30.0000 -60.0000 101

32 omega 77.00 178.00 1.0000 3.9000
omega____ theta____ kappa____ phi______ frames
- 107.0378 30.0000 60.0000 101

33 omega 7.00 119.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- 40.6487 77.0000 150.0000 112

34 omega 7.00 119.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- 40.6487 77.0000 -120.0000 112

35 omega 23.00 98.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- 40.6487 -125.0000 90.0000 75

36 omega 1.00 83.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- 40.6487 -99.0000 -60.0000 82

37 omega 7.00 119.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- 40.6487 77.0000 -30.0000 112

38 omega 23.00 109.00 1.0000 3.9000
omega____ theta____ kappa____ phi______ frames
- 107.0378 -94.0000 60.0000 86

39 omega 77.00 178.00 1.0000 3.9000
omega____ theta____ kappa____ phi______ frames
- 107.0378 61.0000 -120.0000 101
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0678717000
_diffrn_orient_matrix_UB_12      -0.1169585000
_diffrn_orient_matrix_UB_13      -0.0151049000
_diffrn_orient_matrix_UB_21      -0.1487502000
_diffrn_orient_matrix_UB_22      0.0303189000
_diffrn_orient_matrix_UB_23      -0.0035100000
_diffrn_orient_matrix_UB_31      -0.0319311000
_diffrn_orient_matrix_UB_32      -0.0155553000
_diffrn_orient_matrix_UB_33      -0.0903235000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            42432
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         73.91
_diffrn_reflns_theta_min         3.49
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.063
_exptl_absorpt_correction_T_max  0.680
_exptl_absorpt_correction_T_min  0.362
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             954
_exptl_crystal_size_max          0.368
_exptl_crystal_size_mid          0.1945
_exptl_crystal_size_min          0.1358
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     624
_refine_ls_number_reflns         8566
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0393
_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)+(0.0566P)²+1.1484P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1038
_reflns_number_gt                8283
_reflns_number_total             8566
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc42980f.txt
_cod_data_source_block           complex[2]PF6
_cod_original_cell_volume        2152.89(13)
_cod_database_code               7109496
#BEGIN Tags that were not found in dictionaries:
_chemical_oxdiff_formula         'Fe C45 B H34 N6 P F6 O2 C4 H4'
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Others
Fixed Uiso: H2(0.022) H5(0.026) H8(0.028) H11(0.024) H12(0.028) H13(0.029)
H14(0.028) H15(0.023) H17(0.04) H18(0.063) H19(0.064) H20(0.058) H21(0.039)
H23(0.031) H24(0.038) H25(0.035) H26(0.031) H27(0.026) H29(0.043) H30(0.065)
H31(0.077) H32(0.076) H33(0.048) H35(0.027) H36(0.031) H37(0.032) H38(0.029)
H39(0.024) H41(0.033) H42(0.042) H43(0.05) H44(0.056) H45(0.044) H48(0.021)
H49A(0.037) H49B(0.037) H49C(0.037) H1(0.019) H50A(0.082) H50B(0.082)
Fixed X: H2(-0.0806) H5(0.1542) H8(0.6858) H11(-0.1292) H12(-0.104)
H13(0.1253) H14(0.33) H15(0.3061) H17(-0.2481) H18(-0.3104) H19(-0.1417)
H20(0.0916) H21(0.1553) H23(0.4059) H24(0.5051) H25(0.4091) H26(0.2139)
H27(0.1168) H29(0.1671) H30(0.0497) H31(-0.1577) H32(-0.2456) H33(-0.1251)
H35(0.6371) H36(0.7012) H37(0.6697) H38(0.5757) H39(0.5104) H41(0.6898)
H42(0.7185) H43(0.5571) H44(0.3612) H45(0.3313) H48(-0.1645) H49A(0.2338)
H49B(0.3359) H49C(0.3562) H1(0.2764) H50A(0.4719) H50B(0.3685)
Fixed Y: H2(0.9196) H5(0.3388) H8(0.7976) H11(0.8219) H12(0.8576) H13(0.9087)
H14(0.9336) H15(0.9018) H17(0.8584) H18(0.8866) H19(0.8916) H20(0.8717)
H21(0.8422) H23(0.4392) H24(0.4873) H25(0.606) H26(0.6767) H27(0.6312)
H29(0.239) H30(0.1076) H31(0.1291) H32(0.2849) H33(0.421) H35(0.9654)
H36(1.0599) H37(0.9728) H38(0.7915) H39(0.6969) H41(0.6224) H42(0.5734)
H43(0.6061) H44(0.6809) H45(0.7319) H48(0.6176) H49A(0.3449) H49B(0.4206)
H49C(0.4387) H1(0.7201) H50A(0.945) H50B(0.9041)
Fixed Z: H2(0.3835) H5(0.3963) H8(0.3834) H11(0.5083) H12(0.6446) H13(0.7362)
H14(0.6925) H15(0.5566) H17(0.221) H18(0.0936) H19(0.0232) H20(0.079)
H21(0.204) H23(0.5279) H24(0.6657) H25(0.7468) H26(0.6896) H27(0.5516)
H29(0.2504) H30(0.1332) H31(0.0472) H32(0.0757) H33(0.1923) H35(0.5028)
H36(0.6369) H37(0.732) H38(0.6927) H39(0.5588) H41(0.2525) H42(0.1252)
H43(0.019) H44(0.0377) H45(0.1646) H48(0.0098) H49A(0.1111) H49B(0.1944)
H49C(0.1129) H1(0.485) H50A(0.9482) H50B(0.8585)
;
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.14624(3) 0.621610(19) 0.243102(14) 0.01581(8) Uani 1 1 d . . .
O1 O 0.00015(13) 0.61183(10) 0.14495(7) 0.0210(3) Uani 1 1 d . . .
O2 O 0.18381(13) 0.48776(10) 0.13892(7) 0.0197(2) Uani 1 1 d . . .
N1 N 0.09403(15) 0.75491(11) 0.31398(8) 0.0169(3) Uani 1 1 d . . .
N2 N 0.13345(15) 0.76145(11) 0.39342(8) 0.0161(3) Uani 1 1 d . . .
N3 N 0.12038(15) 0.52665(11) 0.31715(8) 0.0172(3) Uani 1 1 d . . .
N4 N 0.17798(15) 0.57704(11) 0.39678(8) 0.0161(3) Uani 1 1 d . . .
N5 N 0.35983(15) 0.68041(11) 0.31231(8) 0.0172(3) Uani 1 1 d . . .
N6 N 0.37628(15) 0.71499(11) 0.39249(8) 0.0163(3) Uani 1 1 d . . .
C1 C -0.00176(17) 0.55965(13) 0.07493(10) 0.0169(3) Uani 1 1 d . . .
C2 C 0.09774(17) 0.48816(13) 0.06706(10) 0.0164(3) Uani 1 1 d . . .
C3 C -0.09913(18) 0.57039(13) 0.00571(10) 0.0176(3) Uani 1 1 d . . .
H48 H -0.1645 0.6176 0.0098 0.021 Uiso 1 1 calc R . .
C4 C 0.2856(2) 0.41734(15) 0.13936(11) 0.0246(4) Uani 1 1 d . . .
H49A H 0.2338 0.3449 0.1111 0.037 Uiso 1 1 calc R . .
H49B H 0.3359 0.4206 0.1944 0.037 Uiso 1 1 calc R . .
H49C H 0.3562 0.4387 0.1129 0.037 Uiso 1 1 calc R . .
C5 C 0.06589(17) 0.83133(12) 0.43166(10) 0.0163(3) Uani 1 1 d . . .
C6 C -0.01912(18) 0.87044(13) 0.37493(10) 0.0180(3) Uani 1 1 d . . .
H2 H -0.0806 0.9196 0.3835 0.022 Uiso 1 1 calc R . .
C7 C 0.00425(18) 0.82273(13) 0.30271(10) 0.0175(3) Uani 1 1 d . . .
C8 C 0.19702(18) 0.50414(13) 0.43841(10) 0.0181(3) Uani 1 1 d . . .
C9 C 0.15205(19) 0.40500(13) 0.38469(11) 0.0213(3) Uani 1 1 d . . .
H5 H 0.1542 0.3388 0.3963 0.026 Uiso 1 1 calc R . .
C10 C 0.10299(18) 0.42198(13) 0.31001(10) 0.0191(3) Uani 1 1 d . . .
C11 C 0.51348(18) 0.76869(13) 0.43071(10) 0.0180(3) Uani 1 1 d . . .
C12 C 0.58739(19) 0.76711(15) 0.37427(11) 0.0230(4) Uani 1 1 d . . .
H8 H 0.6858 0.7976 0.3834 0.028 Uiso 1 1 calc R . .
C13 C 0.48818(18) 0.71169(14) 0.30150(10) 0.0203(3) Uani 1 1 d . . .
C14 C 0.08596(18) 0.85597(12) 0.51817(10) 0.0168(3) Uani 1 1 d . . .
C15 C -0.03555(19) 0.84424(13) 0.54544(11) 0.0204(3) Uani 1 1 d . . .
H11 H -0.1292 0.8219 0.5083 0.024 Uiso 1 1 calc R . .
C16 C -0.0206(2) 0.86507(14) 0.62663(11) 0.0230(4) Uani 1 1 d . . .
H12 H -0.1040 0.8576 0.6446 0.028 Uiso 1 1 calc R . .
C17 C 0.1152(2) 0.89662(14) 0.68102(11) 0.0238(4) Uani 1 1 d . . .
H13 H 0.1253 0.9087 0.7362 0.029 Uiso 1 1 calc R . .
C18 C 0.2368(2) 0.91061(14) 0.65495(11) 0.0232(4) Uani 1 1 d . . .
H14 H 0.3300 0.9336 0.6925 0.028 Uiso 1 1 calc R . .
C19 C 0.22255(18) 0.89112(13) 0.57407(10) 0.0188(3) Uani 1 1 d . . .
H15 H 0.3061 0.9018 0.5566 0.023 Uiso 1 1 calc R . .
C20 C -0.0409(2) 0.84406(13) 0.22440(10) 0.0224(4) Uani 1 1 d . . .
C21 C -0.1788(2) 0.85956(15) 0.19218(13) 0.0331(5) Uani 1 1 d . . .
H17 H -0.2481 0.8584 0.2210 0.040 Uiso 1 1 calc R . .
C22 C -0.2153(3) 0.87705(18) 0.11630(16) 0.0525(7) Uani 1 1 d . . .
H18 H -0.3104 0.8866 0.0936 0.063 Uiso 1 1 calc R . .
C23 C -0.1153(4) 0.88054(19) 0.07458(14) 0.0536(7) Uani 1 1 d . . .
H19 H -0.1417 0.8916 0.0232 0.064 Uiso 1 1 calc R . .
C24 C 0.0219(3) 0.86813(18) 0.10726(14) 0.0481(6) Uani 1 1 d . . .
H20 H 0.0916 0.8717 0.0790 0.058 Uiso 1 1 calc R . .
C25 C 0.0594(3) 0.85033(16) 0.18166(12) 0.0327(4) Uani 1 1 d . . .
H21 H 0.1553 0.8422 0.2040 0.039 Uiso 1 1 calc R . .
C26 C 0.25339(18) 0.53230(13) 0.52568(10) 0.0183(3) Uani 1 1 d . . .
C27 C 0.3678(2) 0.48848(14) 0.56060(11) 0.0254(4) Uani 1 1 d . . .
H23 H 0.4059 0.4392 0.5279 0.031 Uiso 1 1 calc R . .
C28 C 0.4261(2) 0.51639(16) 0.64243(12) 0.0316(4) Uani 1 1 d . . .
H24 H 0.5051 0.4873 0.6657 0.038 Uiso 1 1 calc R . .
C29 C 0.3691(2) 0.58685(16) 0.69065(11) 0.0295(4) Uani 1 1 d . . .
H25 H 0.4091 0.6060 0.7468 0.035 Uiso 1 1 calc R . .
C30 C 0.2536(2) 0.62911(15) 0.65660(11) 0.0258(4) Uani 1 1 d . . .
H26 H 0.2139 0.6767 0.6896 0.031 Uiso 1 1 calc R . .
C31 C 0.19591(19) 0.60206(14) 0.57457(11) 0.0215(3) Uani 1 1 d . . .
H27 H 0.1168 0.6312 0.5516 0.026 Uiso 1 1 calc R . .
C32 C 0.0323(2) 0.34265(15) 0.23323(11) 0.0255(4) Uani 1 1 d . . .
C33 C 0.0831(3) 0.24905(16) 0.21480(13) 0.0360(5) Uani 1 1 d . . .
H29 H 0.1671 0.2390 0.2504 0.043 Uiso 1 1 calc R . .
C34 C 0.0131(4) 0.17065(19) 0.14544(16) 0.0539(8) Uani 1 1 d . . .
H30 H 0.0497 0.1076 0.1332 0.065 Uiso 1 1 calc R . .
C35 C -0.1087(4) 0.1836(2) 0.09448(15) 0.0640(9) Uani 1 1 d . . .
H31 H -0.1577 0.1291 0.0472 0.077 Uiso 1 1 calc R . .
C36 C -0.1609(3) 0.2762(3) 0.11151(15) 0.0630(9) Uani 1 1 d . . .
H32 H -0.2456 0.2849 0.0757 0.076 Uiso 1 1 calc R . .
C37 C -0.0899(3) 0.35707(19) 0.18104(13) 0.0396(5) Uani 1 1 d . . .
H33 H -0.1251 0.4210 0.1923 0.048 Uiso 1 1 calc R . .
C38 C 0.56304(17) 0.82257(14) 0.51705(10) 0.0181(3) Uani 1 1 d . . .
C39 C 0.62291(19) 0.93014(14) 0.54120(11) 0.0223(4) Uani 1 1 d . . .
H35 H 0.6371 0.9654 0.5028 0.027 Uiso 1 1 calc R . .
C40 C 0.6620(2) 0.98628(15) 0.62099(12) 0.0261(4) Uani 1 1 d . . .
H36 H 0.7012 1.0599 0.6369 0.031 Uiso 1 1 calc R . .
C41 C 0.6437(2) 0.93457(16) 0.67743(11) 0.0264(4) Uani 1 1 d . . .
H37 H 0.6697 0.9728 0.7320 0.032 Uiso 1 1 calc R . .
C42 C 0.58734(19) 0.82695(15) 0.65400(11) 0.0240(4) Uani 1 1 d . . .
H38 H 0.5757 0.7915 0.6927 0.029 Uiso 1 1 calc R . .
C43 C 0.54784(18) 0.77076(14) 0.57432(10) 0.0199(3) Uani 1 1 d . . .
H39 H 0.5104 0.6969 0.5588 0.024 Uiso 1 1 calc R . .
C44 C 0.50783(19) 0.68276(15) 0.22145(11) 0.0234(4) Uani 1 1 d . . .
C45 C 0.6228(2) 0.63512(15) 0.20901(12) 0.0273(4) Uani 1 1 d . . .
H41 H 0.6898 0.6224 0.2525 0.033 Uiso 1 1 calc R . .
C46 C 0.6400(2) 0.60610(17) 0.13337(13) 0.0347(5) Uani 1 1 d . . .
H42 H 0.7185 0.5734 0.1252 0.042 Uiso 1 1 calc R . .
C47 C 0.5439(3) 0.6246(2) 0.07046(13) 0.0419(5) Uani 1 1 d . . .
H43 H 0.5571 0.6061 0.0190 0.050 Uiso 1 1 calc R . .
C48 C 0.4289(3) 0.6699(2) 0.08175(13) 0.0467(6) Uani 1 1 d . . .
H44 H 0.3612 0.6809 0.0377 0.056 Uiso 1 1 calc R . .
C49 C 0.4106(2) 0.6998(2) 0.15718(12) 0.0363(5) Uani 1 1 d . . .
H45 H 0.3313 0.7319 0.1646 0.044 Uiso 1 1 calc R . .
B1 B 0.2437(2) 0.69643(14) 0.42551(11) 0.0155(3) Uani 1 1 d . . .
H1 H 0.2764 0.7201 0.4850 0.019 Uiso 1 1 calc R . .
Cl1 Cl 0.5537(3) 1.0383(2) 0.86974(13) 0.0660(6) Uani 0.482(3) 1 d P A 2
Cl2 Cl 0.5617(3) 0.82068(19) 0.87318(15) 0.1020(11) Uani 0.482(3) 1 d P A 2
C50 C 0.4706(9) 0.9261(6) 0.8917(5) 0.068(2) Uani 0.482(3) 1 d P A 2
H50A H 0.4719 0.9450 0.9482 0.082 Uiso 0.482(3) 1 calc PR A 2
H50B H 0.3685 0.9041 0.8585 0.082 Uiso 0.482(3) 1 calc PR A 2
P1 P 0.54808(14) 0.90075(9) 0.88693(6) 0.0340(4) Uani 0.518(3) 1 d P A 1
F1 F 0.5465(3) 0.8024(2) 0.9248(2) 0.0491(8) Uani 0.518(3) 1 d P A 1
F2 F 0.6738(4) 0.8652(3) 0.8494(2) 0.0667(10) Uani 0.518(3) 1 d P A 1
F3 F 0.6703(3) 0.9750(2) 0.96413(16) 0.0500(8) Uani 0.518(3) 1 d P A 1
F4 F 0.4264(3) 0.9379(3) 0.92545(19) 0.0502(8) Uani 0.518(3) 1 d P A 1
F5 F 0.4278(4) 0.8271(3) 0.81105(17) 0.0636(10) Uani 0.518(3) 1 d P A 1
F6 F 0.5509(6) 0.9896(3) 0.8489(3) 0.0659(12) Uani 0.518(3) 1 d P A 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
6 -1 -1 0.1507 6.0000 -1.0000 -1.0001 -0.2752 -0.9193 -0.0857
-6 -1 7 0.1358 -6.0000 -1.0000 7.0000 0.4185 0.8376 -0.4251
0 -2 -10 0.0902 -0.0000 -2.0000 -9.9999 0.3850 -0.0255 0.9343
0 8 0 0.0679 0.0000 8.0000 0.0000 -0.9357 0.2426 -0.1244
0 -8 0 0.0679 -0.0000 -8.0000 -0.0000 0.9357 -0.2426 0.1244
0 0 11 0.0653 0.0000 0.0000 10.9999 -0.1662 -0.0386 -0.9935
0 2 -11 0.1097 -0.0000 2.0000 -10.9999 -0.0678 0.0993 0.9624
1 -8 -1 0.0588 1.0000 -8.0000 -1.0000 0.8829 -0.3878 0.1828
5 4 0 0.1302 5.0000 4.0001 -0.0001 -0.8072 -0.6225 -0.2219
1 0 -11 0.1080 1.0000 -0.0000 -10.9999 0.0983 -0.1101 0.9616
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
O1 Fe1 O2 71.99(4) . .
O1 Fe1 N1 96.61(5) . .
O1 Fe1 N3 122.90(6) . .
O1 Fe1 N5 146.62(6) . .
N1 Fe1 O2 167.06(5) . .
N3 Fe1 O2 97.09(5) . .
N3 Fe1 N1 94.29(5) . .
N3 Fe1 N5 89.75(6) . .
N5 Fe1 O2 99.51(5) . .
N5 Fe1 N1 86.64(5) . .
C1 O1 Fe1 125.57(11) . .
C2 O2 Fe1 110.29(9) . .
C2 O2 C4 117.35(13) . .
C4 O2 Fe1 132.12(10) . .
N2 N1 Fe1 113.55(10) . .
C7 N1 Fe1 137.10(11) . .
C7 N1 N2 107.22(13) . .
N1 N2 B1 119.25(13) . .
C5 N2 N1 109.79(13) . .
C5 N2 B1 130.93(14) . .
N4 N3 Fe1 114.14(10) . .
C10 N3 Fe1 135.29(12) . .
C10 N3 N4 106.75(13) . .
N3 N4 B1 120.80(13) . .
C8 N4 N3 109.59(13) . .
C8 N4 B1 127.78(14) . .
N6 N5 Fe1 114.00(10) . .
C13 N5 Fe1 137.92(12) . .
C13 N5 N6 106.93(13) . .
N5 N6 B1 120.29(13) . .
C11 N6 N5 109.50(13) . .
C11 N6 B1 130.07(14) . .
O1 C1 C2 119.05(15) . .
O1 C1 C3 121.55(15) . .
C3 C1 C2 119.40(15) . .
O2 C2 C1 111.87(14) . .
O2 C2 C3 126.54(15) . 2_565
C3 C2 C1 121.59(15) 2_565 .
C1 C3 H48 120.5 . .
C2 C3 C1 119.01(15) 2_565 .
C2 C3 H48 120.5 2_565 .
O2 C4 H49A 109.5 . .
O2 C4 H49B 109.5 . .
O2 C4 H49C 109.5 . .
H49A C4 H49B 109.5 . .
H49A C4 H49C 109.5 . .
H49B C4 H49C 109.5 . .
N2 C5 C6 107.43(14) . .
N2 C5 C14 122.97(14) . .
C6 C5 C14 129.61(15) . .
C5 C6 H2 127.0 . .
C5 C6 C7 105.98(14) . .
C7 C6 H2 127.0 . .
N1 C7 C6 109.53(14) . .
N1 C7 C20 119.69(15) . .
C6 C7 C20 130.44(15) . .
N4 C8 C9 107.87(15) . .
N4 C8 C26 123.21(15) . .
C9 C8 C26 128.91(15) . .
C8 C9 H5 127.0 . .
C8 C9 C10 105.99(15) . .
C10 C9 H5 127.0 . .
N3 C10 C9 109.79(15) . .
N3 C10 C32 122.07(16) . .
C9 C10 C32 128.01(16) . .
N6 C11 C12 107.74(15) . .
N6 C11 C38 122.81(15) . .
C12 C11 C38 129.35(16) . .
C11 C12 H8 127.0 . .
C11 C12 C13 106.02(15) . .
C13 C12 H8 127.0 . .
N5 C13 C12 109.80(15) . .
N5 C13 C44 120.25(16) . .
C12 C13 C44 129.91(16) . .
C15 C14 C5 118.98(15) . .
C15 C14 C19 118.64(16) . .
C19 C14 C5 122.39(15) . .
C14 C15 H11 119.7 . .
C16 C15 C14 120.58(17) . .
C16 C15 H11 119.7 . .
C15 C16 H12 119.9 . .
C17 C16 C15 120.14(17) . .
C17 C16 H12 119.9 . .
C16 C17 H13 120.0 . .
C16 C17 C18 119.96(17) . .
C18 C17 H13 120.0 . .
C17 C18 H14 119.9 . .
C17 C18 C19 120.18(17) . .
C19 C18 H14 119.9 . .
C14 C19 H15 119.8 . .
C18 C19 C14 120.47(16) . .
C18 C19 H15 119.8 . .
C21 C20 C7 122.39(18) . .
C21 C20 C25 118.68(18) . .
C25 C20 C7 118.93(17) . .
C20 C21 H17 120.4 . .
C20 C21 C22 119.3(2) . .
C22 C21 H17 120.4 . .
C21 C22 H18 119.5 . .
C23 C22 C21 120.9(2) . .
C23 C22 H18 119.5 . .
C22 C23 H19 120.1 . .
C24 C23 C22 119.8(2) . .
C24 C23 H19 120.1 . .
C23 C24 H20 120.0 . .
C23 C24 C25 120.0(3) . .
C25 C24 H20 120.0 . .
C20 C25 H21 119.4 . .
C24 C25 C20 121.3(2) . .
C24 C25 H21 119.4 . .
C27 C26 C8 119.30(15) . .
C31 C26 C8 121.66(15) . .
C31 C26 C27 119.04(16) . .
C26 C27 H23 119.8 . .
C28 C27 C26 120.46(17) . .
C28 C27 H23 119.8 . .
C27 C28 H24 120.0 . .
C27 C28 C29 120.08(18) . .
C29 C28 H24 120.0 . .
C28 C29 H25 120.1 . .
C30 C29 C28 119.86(18) . .
C30 C29 H25 120.1 . .
C29 C30 H26 119.9 . .
C31 C30 C29 120.18(17) . .
C31 C30 H26 119.9 . .
C26 C31 H27 119.8 . .
C30 C31 C26 120.35(17) . .
C30 C31 H27 119.8 . .
C33 C32 C10 119.77(18) . .
C37 C32 C10 120.71(19) . .
C37 C32 C33 119.4(2) . .
C32 C33 H29 119.6 . .
C34 C33 C32 120.8(3) . .
C34 C33 H29 119.6 . .
C33 C34 H30 120.0 . .
C35 C34 C33 120.1(3) . .
C35 C34 H30 120.0 . .
C34 C35 H31 120.0 . .
C34 C35 C36 120.1(2) . .
C36 C35 H31 120.0 . .
C35 C36 H32 119.7 . .
C35 C36 C37 120.6(3) . .
C37 C36 H32 119.7 . .
C32 C37 C36 119.1(3) . .
C32 C37 H33 120.5 . .
C36 C37 H33 120.5 . .
C39 C38 C11 118.11(16) . .
C39 C38 C43 119.18(16) . .
C43 C38 C11 122.67(16) . .
C38 C39 H35 119.7 . .
C40 C39 C38 120.56(17) . .
C40 C39 H35 119.7 . .
C39 C40 H36 120.1 . .
C41 C40 C39 119.86(17) . .
C41 C40 H36 120.1 . .
C40 C41 H37 120.1 . .
C42 C41 C40 119.85(17) . .
C42 C41 H37 120.1 . .
C41 C42 H38 119.8 . .
C41 C42 C43 120.40(17) . .
C43 C42 H38 119.8 . .
C38 C43 H39 120.0 . .
C42 C43 C38 120.10(17) . .
C42 C43 H39 120.0 . .
C45 C44 C13 120.27(17) . .
C49 C44 C13 120.78(17) . .
C49 C44 C45 118.92(18) . .
C44 C45 H41 119.8 . .
C46 C45 C44 120.38(19) . .
C46 C45 H41 119.8 . .
C45 C46 H42 120.0 . .
C47 C46 C45 120.1(2) . .
C47 C46 H42 120.0 . .
C46 C47 H43 120.0 . .
C48 C47 C46 120.1(2) . .
C48 C47 H43 120.0 . .
C47 C48 H44 119.8 . .
C47 C48 C49 120.5(2) . .
C49 C48 H44 119.8 . .
C44 C49 C48 120.1(2) . .
C44 C49 H45 120.0 . .
C48 C49 H45 120.0 . .
N2 B1 N4 111.15(13) . .
N2 B1 N6 108.15(13) . .
N2 B1 H1 109.8 . .
N4 B1 N6 108.09(13) . .
N4 B1 H1 109.8 . .
N6 B1 H1 109.8 . .
Cl1 C50 H50A 109.5 . .
Cl1 C50 H50B 109.5 . .
Cl2 C50 Cl1 110.8(4) . .
Cl2 C50 H50A 109.5 . .
Cl2 C50 H50B 109.5 . .
H50A C50 H50B 108.1 . .
F1 P1 F2 90.35(19) . .
F3 P1 F1 91.94(17) . .
F3 P1 F2 88.87(18) . .
F4 P1 F1 89.94(18) . .
F4 P1 F2 178.8(2) . .
F4 P1 F3 89.91(17) . .
F5 P1 F1 87.75(19) . .
F5 P1 F2 91.1(2) . .
F5 P1 F3 179.69(19) . .
F5 P1 F4 90.13(18) . .
F6 P1 F1 177.7(2) . .
F6 P1 F2 87.7(2) . .
F6 P1 F3 89.3(2) . .
F6 P1 F4 92.0(2) . .
F6 P1 F5 91.0(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O1 1.9399(12) .
Fe1 O2 2.4032(12) .
Fe1 N1 2.1248(14) .
Fe1 N3 2.0761(14) .
Fe1 N5 2.0822(14) .
O1 C1 1.287(2) .
O2 C2 1.358(2) .
O2 C4 1.443(2) .
N1 C7 1.343(2) .
N2 N1 1.3678(19) .
N2 C5 1.360(2) .
N2 B1 1.543(2) .
N3 C10 1.348(2) .
N4 N3 1.3726(19) .
N4 C8 1.358(2) .
N4 B1 1.544(2) .
N5 C13 1.343(2) .
N6 N5 1.3746(19) .
N6 C11 1.357(2) .
N6 B1 1.568(2) .
C1 C2 1.446(2) .
C1 C3 1.415(2) .
C2 C3 1.366(2) 2_565
C3 C2 1.366(2) 2_565
C3 H48 0.9500 .
C4 H49A 0.9800 .
C4 H49B 0.9800 .
C4 H49C 0.9800 .
C5 C6 1.389(2) .
C5 C14 1.476(2) .
C6 H2 0.9500 .
C6 C7 1.398(2) .
C7 C20 1.476(2) .
C8 C9 1.382(2) .
C8 C26 1.472(2) .
C9 H5 0.9500 .
C9 C10 1.393(2) .
C10 C32 1.472(2) .
C11 C12 1.386(2) .
C11 C38 1.481(2) .
C12 H8 0.9500 .
C12 C13 1.392(2) .
C13 C44 1.474(2) .
C14 C15 1.397(2) .
C14 C19 1.399(2) .
C15 H11 0.9500 .
C15 C16 1.394(3) .
C16 H12 0.9500 .
C16 C17 1.381(3) .
C17 H13 0.9500 .
C17 C18 1.388(3) .
C18 H14 0.9500 .
C18 C19 1.391(2) .
C19 H15 0.9500 .
C20 C21 1.384(3) .
C20 C25 1.395(3) .
C21 H17 0.9500 .
C21 C22 1.408(3) .
C22 H18 0.9500 .
C22 C23 1.376(4) .
C23 H19 0.9500 .
C23 C24 1.365(4) .
C24 H20 0.9500 .
C24 C25 1.385(3) .
C25 H21 0.9500 .
C26 C27 1.398(2) .
C26 C31 1.394(2) .
C27 H23 0.9500 .
C27 C28 1.384(3) .
C28 H24 0.9500 .
C28 C29 1.390(3) .
C29 H25 0.9500 .
C29 C30 1.387(3) .
C30 H26 0.9500 .
C30 C31 1.387(3) .
C31 H27 0.9500 .
C32 C33 1.392(3) .
C32 C37 1.385(3) .
C33 H29 0.9500 .
C33 C34 1.380(3) .
C34 H30 0.9500 .
C34 C35 1.363(5) .
C35 H31 0.9500 .
C35 C36 1.384(5) .
C36 H32 0.9500 .
C36 C37 1.399(3) .
C37 H33 0.9500 .
C38 C39 1.393(2) .
C38 C43 1.395(2) .
C39 H35 0.9500 .
C39 C40 1.389(3) .
C40 H36 0.9500 .
C40 C41 1.388(3) .
C41 H37 0.9500 .
C41 C42 1.387(3) .
C42 H38 0.9500 .
C42 C43 1.388(3) .
C43 H39 0.9500 .
C44 C45 1.392(3) .
C44 C49 1.385(3) .
C45 H41 0.9500 .
C45 C46 1.389(3) .
C46 H42 0.9500 .
C46 C47 1.371(3) .
C47 H43 0.9500 .
C47 C48 1.371(4) .
C48 H44 0.9500 .
C48 C49 1.391(3) .
C49 H45 0.9500 .
B1 H1 1.0000 .
Cl1 C50 1.778(9) .
Cl2 C50 1.757(8) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
P1 F1 1.607(3) .
P1 F2 1.609(3) .
P1 F3 1.602(3) .
P1 F4 1.590(3) .
P1 F5 1.579(3) .
P1 F6 1.496(5) .
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
Fe1 O1 C1 C2 10.5(2) .
Fe1 O1 C1 C3 -169.76(12) .
Fe1 O2 C2 C1 -6.55(16) .
Fe1 O2 C2 C3 173.84(14) 2_565
Fe1 N1 C7 C6 159.08(13) .
Fe1 N1 C7 C20 -26.9(3) .
Fe1 N3 C10 C9 154.45(13) .
Fe1 N3 C10 C32 -29.4(3) .
Fe1 N5 C13 C12 165.81(13) .
Fe1 N5 C13 C44 -16.2(3) .
O1 Fe1 O2 C2 8.68(10) .
O1 Fe1 O2 C4 -177.21(16) .
O1 Fe1 N1 N2 155.26(11) .
O1 Fe1 N1 C7 -5.36(18) .
O1 Fe1 N3 N4 -143.18(10) .
O1 Fe1 N3 C10 62.43(18) .
O1 Fe1 N5 N6 141.17(10) .
O1 Fe1 N5 C13 -24.5(2) .
O1 C1 C2 O2 -0.6(2) .
O1 C1 C2 C3 179.04(16) 2_565
O1 C1 C3 C2 -179.06(16) 2_565
O2 Fe1 O1 C1 -10.30(13) .
O2 Fe1 N1 N2 -177.04(18) .
O2 Fe1 N1 C7 22.3(3) .
O2 Fe1 N3 N4 143.71(10) .
O2 Fe1 N3 C10 -10.67(17) .
O2 Fe1 N5 N6 -147.22(10) .
O2 Fe1 N5 C13 47.16(18) .
N1 Fe1 O1 C1 163.42(14) .
N1 Fe1 O2 C2 -20.4(3) .
N1 Fe1 O2 C4 153.7(2) .
N1 Fe1 N3 N4 -42.46(11) .
N1 Fe1 N3 C10 163.15(16) .
N1 Fe1 N5 N6 44.24(11) .
N1 Fe1 N5 C13 -121.38(18) .
N1 N2 C5 C6 0.03(18) .
N1 N2 C5 C14 179.96(14) .
N1 N2 B1 N4 -69.62(18) .
N1 N2 B1 N6 48.89(19) .
N1 C7 C20 C21 143.10(18) .
N1 C7 C20 C25 -37.8(2) .
N2 N1 C7 C6 -2.35(18) .
N2 N1 C7 C20 171.67(15) .
N2 C5 C6 C7 -1.42(18) .
N2 C5 C14 C15 -125.16(17) .
N2 C5 C14 C19 55.1(2) .
N3 Fe1 O1 C1 -97.10(14) .
N3 Fe1 O2 C2 131.04(11) .
N3 Fe1 O2 C4 -54.86(15) .
N3 Fe1 N1 N2 31.41(11) .
N3 Fe1 N1 C7 -129.21(17) .
N3 Fe1 N5 N6 -50.07(11) .
N3 Fe1 N5 C13 144.31(18) .
N3 N4 C8 C9 0.49(19) .
N3 N4 C8 C26 -178.32(15) .
N3 N4 B1 N2 55.90(19) .
N3 N4 B1 N6 -62.64(18) .
N3 C10 C32 C33 142.93(18) .
N3 C10 C32 C37 -41.1(3) .
N4 N3 C10 C9 -1.23(19) .
N4 N3 C10 C32 174.91(15) .
N4 C8 C9 C10 -1.20(19) .
N4 C8 C26 C27 -129.57(18) .
N4 C8 C26 C31 50.2(2) .
N5 Fe1 O1 C1 69.48(17) .
N5 Fe1 O2 C2 -138.02(11) .
N5 Fe1 O2 C4 36.08(15) .
N5 Fe1 N1 N2 -58.09(11) .
N5 Fe1 N1 C7 141.29(17) .
N5 Fe1 N3 N4 44.16(11) .
N5 Fe1 N3 C10 -110.23(16) .
N5 N6 C11 C12 -1.01(18) .
N5 N6 C11 C38 175.62(14) .
N5 N6 B1 N2 -65.55(18) .
N5 N6 B1 N4 54.89(18) .
N5 C13 C44 C45 -128.33(19) .
N5 C13 C44 C49 49.9(3) .
N6 N5 C13 C12 -0.47(19) .
N6 N5 C13 C44 177.51(15) .
N6 C11 C12 C13 0.70(19) .
N6 C11 C38 C39 -123.67(18) .
N6 C11 C38 C43 54.2(2) .
C2 C1 C3 C2 0.7(3) 2_565
C3 C1 C2 O2 179.64(15) .
C3 C1 C2 C3 -0.7(3) 2_565
C4 O2 C2 C1 178.37(14) .
C4 O2 C2 C3 -1.2(2) 2_565
C5 N2 N1 Fe1 -164.88(11) .
C5 N2 N1 C7 1.44(18) .
C5 N2 B1 N4 112.67(18) .
C5 N2 B1 N6 -128.82(17) .
C5 C6 C7 N1 2.35(19) .
C5 C6 C7 C20 -170.81(17) .
C5 C14 C15 C16 178.94(15) .
C5 C14 C19 C18 -178.21(15) .
C6 C5 C14 C15 54.7(2) .
C6 C5 C14 C19 -125.00(19) .
C6 C7 C20 C21 -44.3(3) .
C6 C7 C20 C25 134.8(2) .
C7 C20 C21 C22 -178.49(18) .
C7 C20 C25 C24 178.73(18) .
C8 N4 N3 Fe1 -161.03(11) .
C8 N4 N3 C10 0.46(18) .
C8 N4 B1 N2 -141.15(16) .
C8 N4 B1 N6 100.30(18) .
C8 C9 C10 N3 1.5(2) .
C8 C9 C10 C32 -174.32(17) .
C8 C26 C27 C28 177.81(18) .
C8 C26 C31 C30 -178.43(17) .
C9 C8 C26 C27 51.9(3) .
C9 C8 C26 C31 -128.4(2) .
C9 C10 C32 C33 -41.7(3) .
C9 C10 C32 C37 134.3(2) .
C10 C32 C33 C34 175.86(19) .
C10 C32 C37 C36 -175.0(2) .
C11 N6 N5 Fe1 -169.06(10) .
C11 N6 N5 C13 0.92(18) .
C11 N6 B1 N2 109.62(18) .
C11 N6 B1 N4 -129.94(17) .
C11 C12 C13 N5 -0.1(2) .
C11 C12 C13 C44 -177.86(18) .
C11 C38 C39 C40 175.53(16) .
C11 C38 C43 C42 -175.62(16) .
C12 C11 C38 C39 52.2(2) .
C12 C11 C38 C43 -129.9(2) .
C12 C13 C44 C45 49.2(3) .
C12 C13 C44 C49 -132.6(2) .
C13 C44 C45 C46 178.86(18) .
C13 C44 C49 C48 -178.6(2) .
C14 C5 C6 C7 178.66(16) .
C14 C15 C16 C17 -0.7(3) .
C15 C14 C19 C18 2.0(2) .
C15 C16 C17 C18 1.9(3) .
C16 C17 C18 C19 -1.2(3) .
C17 C18 C19 C14 -0.8(3) .
C19 C14 C15 C16 -1.3(2) .
C20 C21 C22 C23 -1.0(3) .
C21 C20 C25 C24 -2.1(3) .
C21 C22 C23 C24 -0.8(4) .
C22 C23 C24 C25 1.1(4) .
C23 C24 C25 C20 0.4(3) .
C25 C20 C21 C22 2.4(3) .
C26 C8 C9 C10 177.51(17) .
C26 C27 C28 C29 1.3(3) .
C27 C26 C31 C30 1.3(3) .
C27 C28 C29 C30 0.1(3) .
C28 C29 C30 C31 -0.7(3) .
C29 C30 C31 C26 0.0(3) .
C31 C26 C27 C28 -1.9(3) .
C32 C33 C34 C35 -0.9(3) .
C33 C32 C37 C36 1.1(3) .
C33 C34 C35 C36 1.1(4) .
C34 C35 C36 C37 -0.2(4) .
C35 C36 C37 C32 -0.9(4) .
C37 C32 C33 C34 -0.2(3) .
C38 C11 C12 C13 -175.64(17) .
C38 C39 C40 C41 1.1(3) .
C39 C38 C43 C42 2.3(2) .
C39 C40 C41 C42 0.4(3) .
C40 C41 C42 C43 -0.6(3) .
C41 C42 C43 C38 -0.8(3) .
C43 C38 C39 C40 -2.5(3) .
C44 C45 C46 C47 0.2(3) .
C45 C44 C49 C48 -0.3(3) .
C45 C46 C47 C48 -1.3(4) .
C46 C47 C48 C49 1.6(4) .
C47 C48 C49 C44 -0.8(4) .
C49 C44 C45 C46 0.6(3) .
B1 N2 N1 Fe1 16.96(17) .
B1 N2 N1 C7 -176.72(14) .
B1 N2 C5 C6 177.90(16) .
B1 N2 C5 C14 -2.2(3) .
B1 N4 N3 Fe1 4.73(17) .
B1 N4 N3 C10 166.21(14) .
B1 N4 C8 C9 -164.00(15) .
B1 N4 C8 C26 17.2(3) .
B1 N6 N5 Fe1 7.02(17) .
B1 N6 N5 C13 177.00(14) .
B1 N6 C11 C12 -176.59(15) .
B1 N6 C11 C38 0.0(3) .
