#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:18:44 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180007 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/01/7030169.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_7030169
loop_
_publ_author_name
'Baum, Amanda E.'
'Park, Heaweon'
'Wang, Denan'
'Lindeman, Sergey V.'
'Fiedler, Adam T.'
_publ_section_title
;
 Structural, spectroscopic, and electrochemical properties of nonheme
 Fe(II)-hydroquinonate complexes: synthetic models of hydroquinone
 dioxygenases.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12244
_journal_page_last               12253
_journal_paper_doi               10.1039/c2dt31504a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C98 H76 B2 Fe2 N12 O4, 2(C4 H10 O)'
_chemical_formula_sum            'C106 H96 B2 Fe2 N12 O6'
_chemical_formula_weight         1767.27
_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             2012-06-06
_audit_creation_method
;
Olex2 1.1
(compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_cell_angle_alpha                95.633(9)
_cell_angle_beta                 105.298(10)
_cell_angle_gamma                99.002(9)
_cell_formula_units_Z            1
_cell_length_a                   9.6359(10)
_cell_length_b                   13.4413(14)
_cell_length_c                   18.205(2)
_cell_measurement_reflns_used    2323
_cell_measurement_temperature    101(1)
_cell_measurement_theta_max      73.9052
_cell_measurement_theta_min      3.3625
_cell_volume                     2222.1(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_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
;
olex2.refine (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_computing_structure_solution
;
olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_diffrn_ambient_temperature      101(1)
_diffrn_detector_area_resol_mean 10.3756
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details
;
1 omega -67.00 38.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- -40.6487 77.0000 -150.0000 105

2 omega -34.00 -7.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- -40.6487 37.0000 -180.0000 27

3 omega -69.00 31.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- -40.6487 57.0000 0.0000 100

4 omega -73.00 38.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- -40.6487 77.0000 90.0000 111

5 omega 40.00 65.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- 40.6487 -125.0000 -90.0000 25

6 omega 33.00 99.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ frames
- 107.0378 -45.0000 90.0000 66

7 omega 44.00 106.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ frames
- 107.0378 -94.0000 -90.0000 62

8 omega 29.00 68.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ frames
- 107.0378 -30.0000 150.0000 39

9 omega 23.00 62.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ frames
- 107.0378 -94.0000 -30.0000 39

10 omega 62.00 106.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ frames
- 107.0378 -94.0000 -180.0000 44

11 omega 67.00 102.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ frames
- 107.0378 -94.0000 -30.0000 35

12 omega 43.00 97.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ frames
- 107.0378 -45.0000 -60.0000 54

13 omega 76.00 177.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ frames
- 107.0378 77.0000 30.0000 101

14 omega 69.00 117.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ frames
- 107.0378 -125.0000 90.0000 48

15 omega 44.00 69.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ frames
- 107.0378 -45.0000 -180.0000 25

16 omega 119.00 177.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ frames
- 107.0378 61.0000 -120.0000 58

17 omega 89.00 172.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ frames
- 107.0378 30.0000 0.0000 83

18 omega 86.00 163.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ frames
- 107.0378 45.0000 -60.0000 77

19 omega 24.00 108.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ frames
- 107.0378 -94.0000 90.0000 84
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0612219000
_diffrn_orient_matrix_UB_12      -0.1140934000
_diffrn_orient_matrix_UB_13      -0.0291451000
_diffrn_orient_matrix_UB_21      -0.0332173000
_diffrn_orient_matrix_UB_22      0.0219187000
_diffrn_orient_matrix_UB_23      -0.0837385000
_diffrn_orient_matrix_UB_31      0.1537860000
_diffrn_orient_matrix_UB_32      -0.0162200000
_diffrn_orient_matrix_UB_33      -0.0020343000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_unetI/netI     0.1096
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15573
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         74.07
_diffrn_reflns_theta_min         3.37
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.131
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.618
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             926
_exptl_crystal_size_max          0.3275
_exptl_crystal_size_mid          0.0381
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         8687
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1152
_refine_ls_R_factor_gt           0.0718
_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)+(0.0978P)²+0.0244P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1807
_refine_ls_wR_factor_ref         0.2227
_reflns_number_gt                5402
_reflns_number_total             8687
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31504a.txt
_cod_data_source_block           Complex2E
_cod_database_code               7030169
#BEGIN Tags that were not found in dictionaries:
_chemical_oxdiff_formula         'Fe2 C8 O4 H8 (B C9 H4 N6 Ph6)2'
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
#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 0.64997(7) 0.62250(6) 0.72675(4) 0.0399(2) Uani 1 1 d . . .
O1 O 0.5150(3) 0.6272(3) 0.63019(18) 0.0495(8) Uani 1 1 d . . .
O2 O 0.6829(4) 0.4919(3) 0.64285(19) 0.0610(10) Uani 1 1 d . . .
N1 N 0.6420(4) 0.5266(3) 0.8110(2) 0.0392(8) Uani 1 1 d . A .
N2 N 0.7138(3) 0.5708(3) 0.88518(19) 0.0360(7) Uani 1 1 d . . .
N3 N 0.8725(3) 0.6788(3) 0.7861(2) 0.0377(7) Uani 1 1 d . A .
N4 N 0.8982(3) 0.7128(3) 0.8618(2) 0.0369(7) Uani 1 1 d . . .
N5 N 0.5995(3) 0.7488(3) 0.7967(2) 0.0379(7) Uani 1 1 d . . .
N6 N 0.6537(3) 0.7462(3) 0.8733(2) 0.0361(7) Uani 1 1 d . . .
C1 C 0.7137(4) 0.4995(3) 0.9337(2) 0.0375(9) Uani 1 1 d . . .
C2 C 0.6382(4) 0.4083(4) 0.8889(3) 0.0436(10) Uani 1 1 d . A .
H2 H 0.6194 0.3446 0.9064 0.052 Uiso 1 1 calc R . .
C3 C 0.5954(4) 0.4273(3) 0.8145(3) 0.0423(10) Uani 1 1 d . . .
C4 C 1.0435(4) 0.7547(3) 0.8935(3) 0.0368(8) Uani 1 1 d . . .
C5 C 1.1104(4) 0.7437(3) 0.8354(3) 0.0407(9) Uani 1 1 d . A .
H5 H 1.2115 0.7643 0.8398 0.049 Uiso 1 1 calc R . .
C6 C 1.0002(4) 0.6963(3) 0.7691(3) 0.0400(9) Uani 1 1 d . . .
C7 C 0.6024(4) 0.8147(3) 0.9148(3) 0.0366(9) Uani 1 1 d . . .
C8 C 0.5139(4) 0.8628(3) 0.8621(3) 0.0399(9) Uani 1 1 d . . .
H8 H 0.4628 0.9145 0.8736 0.048 Uiso 1 1 calc R . .
C9 C 0.5146(4) 0.8205(3) 0.7889(3) 0.0383(9) Uani 1 1 d . . .
C10 C 0.7762(4) 0.5192(3) 1.0172(3) 0.0390(9) Uani 1 1 d . . .
C11 C 0.6876(5) 0.4810(4) 1.0624(3) 0.0423(9) Uani 1 1 d . . .
H11 H 0.5906 0.4453 1.0376 0.051 Uiso 1 1 calc R . .
C12 C 0.7377(5) 0.4939(4) 1.1412(3) 0.0486(10) Uani 1 1 d . . .
H12 H 0.6758 0.4677 1.1705 0.058 Uiso 1 1 calc R . .
C13 C 0.8793(5) 0.5456(5) 1.1778(3) 0.0545(12) Uani 1 1 d . . .
H13 H 0.9147 0.5554 1.2324 0.065 Uiso 1 1 calc R . .
C14 C 0.9699(5) 0.5833(4) 1.1345(3) 0.0473(11) Uani 1 1 d . . .
H14 H 1.0675 0.6176 1.1595 0.057 Uiso 1 1 calc R . .
C15 C 0.9180(4) 0.5709(3) 1.0553(3) 0.0409(9) Uani 1 1 d . . .
H15 H 0.9799 0.5981 1.0264 0.049 Uiso 1 1 calc R . .
C16 C 0.5264(10) 0.3523(6) 0.7429(4) 0.0360(19) Uiso 0.610(9) 1 d PD A 1
C16A C 0.4925(19) 0.3589(12) 0.7493(9) 0.061(5) Uiso 0.390(9) 1 d PD A 2
C17 C 0.5549(13) 0.2514(7) 0.7431(6) 0.048(3) Uiso 0.610(9) 1 d PD A 1
H17 H 0.6169 0.2333 0.7876 0.058 Uiso 0.610(9) 1 calc PR A 1
C17A C 0.520(2) 0.2589(11) 0.7381(9) 0.054(5) Uiso 0.390(9) 1 d PD A 2
H17A H 0.5998 0.2402 0.7732 0.065 Uiso 0.390(9) 1 calc PR A 2
C18 C 0.4910(12) 0.1798(7) 0.6774(5) 0.057(2) Uiso 0.610(9) 1 d PD A 1
H18 H 0.5059 0.1116 0.6775 0.069 Uiso 0.610(9) 1 calc PR A 1
C18A C 0.431(2) 0.1874(12) 0.6765(9) 0.068(4) Uiso 0.390(9) 1 d PD A 2
H18A H 0.4514 0.1209 0.6691 0.082 Uiso 0.390(9) 1 calc PR A 2
C19 C 0.4052(11) 0.2082(8) 0.6117(6) 0.068(3) Uiso 0.610(9) 1 d PD A 1
H19 H 0.3614 0.1590 0.5670 0.082 Uiso 0.610(9) 1 calc PR A 1
C19A C 0.313(2) 0.2135(13) 0.6270(11) 0.086(6) Uiso 0.390(9) 1 d PD A 2
H19A H 0.2504 0.1651 0.5854 0.104 Uiso 0.390(9) 1 calc PR A 2
C20 C 0.3825(11) 0.3083(8) 0.6104(6) 0.067(3) Uiso 0.610(9) 1 d PD A 1
H20 H 0.3291 0.3279 0.5640 0.080 Uiso 0.610(9) 1 calc PR A 1
C20A C 0.288(2) 0.3114(13) 0.6383(10) 0.085(5) Uiso 0.390(9) 1 d PD A 2
H20A H 0.2069 0.3295 0.6030 0.102 Uiso 0.390(9) 1 calc PR A 2
C21 C 0.4375(10) 0.3785(7) 0.6762(5) 0.054(2) Uiso 0.610(9) 1 d PD A 1
H21 H 0.4151 0.4449 0.6765 0.064 Uiso 0.610(9) 1 calc PR A 1
C21A C 0.3740(15) 0.3841(11) 0.6986(8) 0.059(4) Uiso 0.390(9) 1 d PD A 2
H21A H 0.3521 0.4503 0.7050 0.071 Uiso 0.390(9) 1 calc PR A 2
C22 C 1.1105(4) 0.8066(3) 0.9721(3) 0.0386(9) Uani 1 1 d . . .
C23 C 1.2562(4) 0.8015(3) 1.0084(3) 0.0399(9) Uani 1 1 d . . .
H23 H 1.3069 0.7610 0.9830 0.048 Uiso 1 1 calc R . .
C24 C 1.3269(4) 0.8552(4) 1.0813(3) 0.0436(10) Uani 1 1 d . . .
H24 H 1.4261 0.8518 1.1052 0.052 Uiso 1 1 calc R . .
C25 C 1.2536(5) 0.9135(4) 1.1192(3) 0.0472(10) Uani 1 1 d . . .
H25 H 1.3015 0.9486 1.1696 0.057 Uiso 1 1 calc R . .
C26 C 1.1099(5) 0.9205(4) 1.0833(3) 0.0432(10) Uani 1 1 d . . .
H26 H 1.0598 0.9613 1.1090 0.052 Uiso 1 1 calc R . .
C27 C 1.0394(4) 0.8683(3) 1.0100(3) 0.0405(9) Uani 1 1 d . . .
H27 H 0.9418 0.8745 0.9854 0.049 Uiso 1 1 calc R . .
C28 C 1.0135(9) 0.6638(10) 0.6915(5) 0.039(3) Uiso 0.610(9) 1 d PD A 1
C28A C 1.0176(16) 0.6844(16) 0.6931(8) 0.047(6) Uiso 0.390(9) 1 d PD A 2
C29 C 1.1460(11) 0.6388(11) 0.6849(6) 0.041(4) Uiso 0.610(9) 1 d PD A 1
H29 H 1.2241 0.6412 0.7300 0.050 Uiso 0.610(9) 1 calc PR A 1
C29A C 1.1426(18) 0.6527(18) 0.6808(9) 0.047(8) Uiso 0.390(9) 1 d PD A 2
H29A H 1.2151 0.6406 0.7240 0.056 Uiso 0.390(9) 1 calc PR A 2
C30 C 1.1639(10) 0.6108(9) 0.6140(5) 0.053(3) Uiso 0.610(9) 1 d PD A 1
H30 H 1.2549 0.5960 0.6097 0.063 Uiso 0.610(9) 1 calc PR A 1
C30A C 1.1655(15) 0.6383(15) 0.6095(8) 0.055(5) Uiso 0.390(9) 1 d PD A 2
H30A H 1.2521 0.6169 0.6039 0.066 Uiso 0.390(9) 1 calc PR A 2
C31 C 1.0470(10) 0.6044(10) 0.5479(6) 0.066(3) Uiso 0.610(9) 1 d PD A 1
H31 H 1.0595 0.5858 0.4987 0.079 Uiso 0.610(9) 1 calc PR A 1
C31A C 1.0618(14) 0.6552(14) 0.5461(8) 0.061(4) Uiso 0.390(9) 1 d PD A 2
H31A H 1.0784 0.6500 0.4968 0.074 Uiso 0.390(9) 1 calc PR A 2
C32 C 0.9151(11) 0.6245(11) 0.5533(6) 0.074(3) Uiso 0.610(9) 1 d PD A 1
H32 H 0.8349 0.6150 0.5082 0.089 Uiso 0.610(9) 1 calc PR A 1
C32A C 0.9347(16) 0.6795(15) 0.5557(8) 0.069(4) Uiso 0.390(9) 1 d PD A 2
H32A H 0.8571 0.6816 0.5114 0.083 Uiso 0.390(9) 1 calc PR A 2
C33 C 0.8973(9) 0.6590(8) 0.6251(5) 0.049(2) Uiso 0.610(9) 1 d PD A 1
H33 H 0.8085 0.6786 0.6286 0.058 Uiso 0.610(9) 1 calc PR A 1
C33A C 0.9154(16) 0.7014(15) 0.6283(8) 0.059(4) Uiso 0.390(9) 1 d PD A 2
H33A H 0.8321 0.7279 0.6335 0.071 Uiso 0.390(9) 1 calc PR A 2
C34 C 0.6472(4) 0.8353(3) 0.9992(2) 0.0374(9) Uani 1 1 d . . .
C35 C 0.6926(4) 0.9352(3) 1.0361(2) 0.0373(9) Uani 1 1 d . . .
H35 H 0.6889 0.9895 1.0064 0.045 Uiso 1 1 calc R . .
C36 C 0.7435(4) 0.9565(3) 1.1156(3) 0.0410(9) Uani 1 1 d . . .
H36 H 0.7765 1.0252 1.1398 0.049 Uiso 1 1 calc R . .
C37 C 0.7466(4) 0.8785(4) 1.1604(3) 0.0430(10) Uani 1 1 d . . .
H37 H 0.7808 0.8933 1.2150 0.052 Uiso 1 1 calc R . .
C38 C 0.6985(4) 0.7776(4) 1.1238(3) 0.0415(9) Uani 1 1 d . . .
H38 H 0.6994 0.7235 1.1538 0.050 Uiso 1 1 calc R . .
C39 C 0.6498(4) 0.7560(3) 1.0447(2) 0.0377(9) Uani 1 1 d . . .
H39 H 0.6178 0.6872 1.0206 0.045 Uiso 1 1 calc R . .
C40 C 0.4441(5) 0.8513(3) 0.7148(3) 0.0420(9) Uani 1 1 d . . .
C41 C 0.3149(5) 0.8896(4) 0.7051(3) 0.0467(10) Uani 1 1 d . . .
H41 H 0.2726 0.8947 0.7466 0.056 Uiso 1 1 calc R . .
C42 C 0.2473(6) 0.9201(4) 0.6366(3) 0.0548(12) Uani 1 1 d . . .
H42 H 0.1584 0.9446 0.6311 0.066 Uiso 1 1 calc R . .
C43 C 0.3082(7) 0.9152(5) 0.5757(3) 0.0628(14) Uani 1 1 d . . .
H43 H 0.2624 0.9368 0.5286 0.075 Uiso 1 1 calc R . .
C44 C 0.4365(7) 0.8785(5) 0.5847(3) 0.0652(14) Uani 1 1 d . . .
H44 H 0.4788 0.8749 0.5432 0.078 Uiso 1 1 calc R . .
C45 C 0.5055(6) 0.8467(4) 0.6532(3) 0.0555(12) Uani 1 1 d . . .
H45 H 0.5941 0.8219 0.6581 0.067 Uiso 1 1 calc R . .
C46 C 0.5066(4) 0.5665(4) 0.5663(3) 0.0439(10) Uani 1 1 d . . .
C47 C 0.5939(5) 0.4925(4) 0.5693(3) 0.0492(11) Uani 1 1 d . . .
C48 C 0.5882(5) 0.4266(4) 0.5044(3) 0.0475(11) Uani 1 1 d . . .
H48 H 0.6489 0.3770 0.5083 0.057 Uiso 1 1 calc R . .
C49 C 0.7780(6) 0.4201(5) 0.6530(3) 0.0615(15) Uani 1 1 d . . .
H49A H 0.8506 0.4352 0.6248 0.092 Uiso 1 1 calc R . .
H49B H 0.7205 0.3513 0.6334 0.092 Uiso 1 1 calc R . .
H49C H 0.8282 0.4245 0.7079 0.092 Uiso 1 1 calc R . .
B1 B 0.7779(4) 0.6865(4) 0.9028(3) 0.0345(9) Uani 1 1 d . . .
H1 H 0.8211 0.7068 0.9597 0.041 Uiso 1 1 calc R . .
O3 O 0.9435(7) 0.0766(6) 0.6569(5) 0.125(2) Uani 1 1 d . . .
C50 C 0.8723(9) 0.0255(9) 0.7051(5) 0.114(4) Uani 1 1 d . . .
H50A H 0.8908 0.0721 0.7537 0.136 Uiso 1 1 calc R . .
H50B H 0.7655 0.0120 0.6798 0.136 Uiso 1 1 calc R . .
C51 C 0.9092(5) -0.0587(6) 0.7221(4) 0.0678(18) Uani 1 1 d . . .
H51A H 0.9028 -0.1031 0.6748 0.102 Uiso 1 1 calc R . .
H51B H 0.8431 -0.0922 0.7487 0.102 Uiso 1 1 calc R . .
H51C H 1.0101 -0.0453 0.7557 0.102 Uiso 1 1 calc R . .
C52 C 0.9273(10) 0.1712(8) 0.6535(6) 0.092(2) Uani 1 1 d . . .
H52A H 0.8343 0.1709 0.6139 0.110 Uiso 1 1 calc R . .
H52B H 0.9168 0.1998 0.7035 0.110 Uiso 1 1 calc R . .
C53 C 1.020(2) 0.2259(15) 0.6397(17) 0.314(16) Uani 1 1 d . . .
H53A H 1.1011 0.2497 0.6867 0.471 Uiso 1 1 calc R . .
H53B H 0.9819 0.2845 0.6198 0.471 Uiso 1 1 calc R . .
H53C H 1.0552 0.1898 0.6009 0.471 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_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
-1 -1 -11 0.0090 -1.0004 -1.0000 -10.9992 0.4959 0.9324 -0.1152
1 1 11 0.0160 1.0004 1.0000 10.9992 -0.4959 -0.9324 0.1152
0 -8 5 0.0230 0.0001 -8.0001 4.9999 0.7670 -0.5940 0.1196
0 8 -5 0.0100 -0.0001 8.0001 -4.9999 -0.7670 0.5940 -0.1196
6 -4 -2 0.1493 6.0002 -4.0002 -2.0003 0.1473 -0.1195 0.9917
-6 4 2 0.1493 -6.0002 4.0002 2.0003 -0.1473 0.1195 -0.9917
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 75.22(13) . .
O1 Fe1 N1 131.92(15) . .
O1 Fe1 N3 138.70(16) . .
O1 Fe1 N5 98.90(13) . .
N1 Fe1 O2 91.76(15) . .
N1 Fe1 N3 88.26(14) . .
N1 Fe1 N5 91.81(14) . .
N3 Fe1 O2 97.87(13) . .
N3 Fe1 N5 86.94(13) . .
N5 Fe1 O2 174.09(12) . .
C46 O1 Fe1 122.6(3) . .
C47 O2 Fe1 109.1(3) . .
C47 O2 C49 118.2(4) . .
C49 O2 Fe1 132.6(3) . .
N2 N1 Fe1 115.2(3) . .
C3 N1 Fe1 138.5(3) . .
C3 N1 N2 106.0(4) . .
N1 N2 B1 119.8(4) . .
C1 N2 N1 110.1(3) . .
C1 N2 B1 130.1(3) . .
N4 N3 Fe1 114.5(2) . .
C6 N3 Fe1 137.5(3) . .
C6 N3 N4 107.9(3) . .
N3 N4 C4 109.9(3) . .
N3 N4 B1 120.5(3) . .
C4 N4 B1 128.8(3) . .
N6 N5 Fe1 111.3(3) . .
C9 N5 Fe1 140.3(3) . .
C9 N5 N6 107.5(3) . .
N5 N6 C7 110.1(3) . .
N5 N6 B1 120.5(3) . .
C7 N6 B1 128.4(4) . .
N2 C1 C2 106.8(4) . .
N2 C1 C10 125.6(4) . .
C2 C1 C10 127.5(4) . .
C1 C2 H2 126.6 . .
C3 C2 C1 106.9(4) . .
C3 C2 H2 126.6 . .
N1 C3 C2 110.2(4) . .
N1 C3 C16 121.1(5) . .
N1 C3 C16A 122.3(7) . .
C2 C3 C16 128.1(5) . .
C2 C3 C16A 126.5(8) . .
C16A C3 C16 15.3(7) . .
N4 C4 C5 106.7(4) . .
N4 C4 C22 125.8(4) . .
C5 C4 C22 127.4(4) . .
C4 C5 H5 126.7 . .
C4 C5 C6 106.6(3) . .
C6 C5 H5 126.7 . .
N3 C6 C5 109.0(4) . .
N3 C6 C28 122.3(5) . .
N3 C6 C28A 125.4(7) . .
C5 C6 C28 128.6(5) . .
C5 C6 C28A 124.8(8) . .
C28A C6 C28 10.5(10) . .
N6 C7 C8 106.9(4) . .
N6 C7 C34 123.9(4) . .
C8 C7 C34 129.1(4) . .
C7 C8 H8 126.6 . .
C7 C8 C9 106.8(4) . .
C9 C8 H8 126.6 . .
N5 C9 C8 108.7(4) . .
N5 C9 C40 124.1(4) . .
C8 C9 C40 127.1(4) . .
C11 C10 C1 117.6(4) . .
C15 C10 C1 124.8(4) . .
C15 C10 C11 117.7(4) . .
C10 C11 H11 119.1 . .
C12 C11 C10 121.8(4) . .
C12 C11 H11 119.1 . .
C11 C12 H12 120.3 . .
C11 C12 C13 119.5(5) . .
C13 C12 H12 120.3 . .
C12 C13 H13 120.0 . .
C12 C13 C14 120.0(5) . .
C14 C13 H13 120.0 . .
C13 C14 H14 119.9 . .
C15 C14 C13 120.1(4) . .
C15 C14 H14 119.9 . .
C10 C15 H15 119.5 . .
C14 C15 C10 121.0(4) . .
C14 C15 H15 119.5 . .
C17 C16 C3 118.2(6) . .
C21 C16 C3 122.2(7) . .
C21 C16 C17 119.6(7) . .
C17A C16A C3 116.0(11) . .
C21A C16A C3 125.5(12) . .
C21A C16A C17A 118.5(13) . .
C16 C17 H17 120.3 . .
C18 C17 C16 119.4(10) . .
C18 C17 H17 120.3 . .
C16A C17A H17A 119.4 . .
C18A C17A C16A 121.3(15) . .
C18A C17A H17A 119.4 . .
C17 C18 H18 120.1 . .
C19 C18 C17 119.8(10) . .
C19 C18 H18 120.1 . .
C17A C18A H18A 120.3 . .
C19A C18A C17A 119.4(15) . .
C19A C18A H18A 120.3 . .
C18 C19 H19 119.6 . .
C18 C19 C20 120.9(9) . .
C20 C19 H19 119.6 . .
C18A C19A H19A 120.5 . .
C18A C19A C20A 119.0(16) . .
C20A C19A H19A 120.5 . .
C19 C20 H20 120.0 . .
C21 C20 C19 120.0(9) . .
C21 C20 H20 120.0 . .
C19A C20A H20A 118.6 . .
C21A C20A C19A 122.9(15) . .
C21A C20A H20A 118.6 . .
C16 C21 H21 119.9 . .
C20 C21 C16 120.1(9) . .
C20 C21 H21 119.9 . .
C16A C21A C20A 118.9(14) . .
C16A C21A H21A 120.6 . .
C20A C21A H21A 120.6 . .
C23 C22 C4 118.7(4) . .
C27 C22 C4 122.4(4) . .
C27 C22 C23 118.6(4) . .
C22 C23 H23 119.8 . .
C24 C23 C22 120.5(4) . .
C24 C23 H23 119.8 . .
C23 C24 H24 119.9 . .
C25 C24 C23 120.2(4) . .
C25 C24 H24 119.9 . .
C24 C25 H25 120.1 . .
C24 C25 C26 119.8(4) . .
C26 C25 H25 120.1 . .
C25 C26 H26 119.9 . .
C27 C26 C25 120.1(4) . .
C27 C26 H26 119.9 . .
C22 C27 H27 119.7 . .
C26 C27 C22 120.6(4) . .
C26 C27 H27 119.7 . .
C29 C28 C6 118.9(7) . .
C29 C28 C33 119.9(8) . .
C33 C28 C6 121.2(7) . .
C29A C28A C6 120.1(11) . .
C33A C28A C6 123.7(11) . .
C33A C28A C29A 116.1(13) . .
C28 C29 H29 119.7 . .
C30 C29 C28 120.6(9) . .
C30 C29 H29 119.7 . .
C28A C29A H29A 118.4 . .
C30A C29A C28A 123.3(14) . .
C30A C29A H29A 118.4 . .
C29 C30 H30 120.3 . .
C29 C30 C31 119.4(9) . .
C31 C30 H30 120.3 . .
C29A C30A H30A 120.3 . .
C29A C30A C31A 119.4(13) . .
C31A C30A H30A 120.3 . .
C30 C31 H31 119.6 . .
C32 C31 C30 120.9(9) . .
C32 C31 H31 119.6 . .
C30A C31A H31A 120.7 . .
C32A C31A C30A 118.6(13) . .
C32A C31A H31A 120.7 . .
C31 C32 H32 119.8 . .
C31 C32 C33 120.5(9) . .
C33 C32 H32 119.8 . .
C31A C32A H32A 119.0 . .
C31A C32A C33A 122.0(13) . .
C33A C32A H32A 119.0 . .
C28 C33 C32 118.5(8) . .
C28 C33 H33 120.7 . .
C32 C33 H33 120.7 . .
C28A C33A C32A 120.0(13) . .
C28A C33A H33A 120.0 . .
C32A C33A H33A 120.0 . .
C35 C34 C7 119.7(4) . .
C35 C34 C39 118.5(4) . .
C39 C34 C7 121.9(4) . .
C34 C35 H35 119.6 . .
C36 C35 C34 120.8(4) . .
C36 C35 H35 119.6 . .
C35 C36 H36 119.6 . .
C35 C36 C37 120.7(4) . .
C37 C36 H36 119.6 . .
C36 C37 H37 120.5 . .
C36 C37 C38 118.9(4) . .
C38 C37 H37 120.5 . .
C37 C38 H38 119.7 . .
C39 C38 C37 120.6(4) . .
C39 C38 H38 119.7 . .
C34 C39 H39 119.7 . .
C38 C39 C34 120.5(4) . .
C38 C39 H39 119.7 . .
C41 C40 C9 120.1(4) . .
C41 C40 C45 118.0(5) . .
C45 C40 C9 121.9(4) . .
C40 C41 H41 119.3 . .
C42 C41 C40 121.4(5) . .
C42 C41 H41 119.3 . .
C41 C42 H42 119.8 . .
C41 C42 C43 120.4(5) . .
C43 C42 H42 119.8 . .
C42 C43 H43 120.6 . .
C44 C43 C42 118.8(5) . .
C44 C43 H43 120.6 . .
C43 C44 H44 119.2 . .
C43 C44 C45 121.6(6) . .
C45 C44 H44 119.2 . .
C40 C45 H45 120.1 . .
C44 C45 C40 119.9(5) . .
C44 C45 H45 120.1 . .
O1 C46 C47 119.9(4) . .
O1 C46 C48 122.1(4) . 2_666
C48 C46 C47 118.1(4) 2_666 .
O2 C47 C46 113.1(4) . .
O2 C47 C48 124.8(4) . .
C48 C47 C46 122.1(4) . .
C46 C48 C47 119.8(5) 2_666 .
C46 C48 H48 120.1 2_666 .
C47 C48 H48 120.1 . .
O2 C49 H49A 109.5 . .
O2 C49 H49B 109.5 . .
O2 C49 H49C 109.5 . .
H49A C49 H49B 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
N2 B1 N4 110.4(3) . .
N2 B1 N6 109.3(3) . .
N2 B1 H1 109.5 . .
N4 B1 N6 108.7(4) . .
N4 B1 H1 109.5 . .
N6 B1 H1 109.5 . .
C52 O3 C50 115.2(8) . .
O3 C50 H50A 108.1 . .
O3 C50 H50B 108.1 . .
H50A C50 H50B 107.3 . .
C51 C50 O3 116.7(10) . .
C51 C50 H50A 108.1 . .
C51 C50 H50B 108.1 . .
C50 C51 H51A 109.5 . .
C50 C51 H51B 109.5 . .
C50 C51 H51C 109.5 . .
H51A C51 H51B 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
O3 C52 H52A 108.0 . .
O3 C52 H52B 108.0 . .
H52A C52 H52B 107.3 . .
C53 C52 O3 117.0(12) . .
C53 C52 H52A 108.0 . .
C53 C52 H52B 108.0 . .
C52 C53 H53A 109.5 . .
C52 C53 H53B 109.5 . .
C52 C53 H53C 109.5 . .
H53A C53 H53B 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O1 1.904(3) .
Fe1 O2 2.328(3) .
Fe1 N1 2.107(4) .
Fe1 N3 2.108(3) .
Fe1 N5 2.213(4) .
O1 C46 1.329(5) .
O2 C47 1.388(6) .
O2 C49 1.423(6) .
N1 C3 1.354(6) .
N2 N1 1.369(5) .
N2 C1 1.364(6) .
N2 B1 1.549(6) .
N3 C6 1.338(5) .
N4 N3 1.354(5) .
N4 C4 1.369(5) .
N4 B1 1.551(6) .
N5 C9 1.354(6) .
N6 N5 1.360(5) .
N6 C7 1.366(5) .
N6 B1 1.553(6) .
C1 C2 1.381(6) .
C1 C10 1.460(6) .
C2 H2 0.9500 .
C2 C3 1.370(7) .
C3 C16 1.494(8) .
C3 C16A 1.454(15) .
C4 C5 1.385(6) .
C4 C22 1.458(6) .
C5 H5 0.9500 .
C5 C6 1.397(6) .
C6 C28 1.482(10) .
C6 C28A 1.433(15) .
C7 C8 1.388(6) .
C7 C34 1.468(6) .
C8 H8 0.9500 .
C8 C9 1.398(6) .
C9 C40 1.473(6) .
C10 C11 1.409(6) .
C10 C15 1.393(6) .
C11 H11 0.9500 .
C11 C12 1.372(7) .
C12 H12 0.9500 .
C12 C13 1.387(7) .
C13 H13 0.9500 .
C13 C14 1.394(7) .
C14 H14 0.9500 .
C14 C15 1.378(6) .
C15 H15 0.9500 .
C16 C17 1.424(12) .
C16 C21 1.400(10) .
C16A C17A 1.414(16) .
C16A C21A 1.378(15) .
C17 H17 0.9500 .
C17 C18 1.392(11) .
C17A H17A 0.9500 .
C17A C18A 1.393(15) .
C18 H18 0.9500 .
C18 C19 1.388(13) .
C18A H18A 0.9500 .
C18A C19A 1.364(18) .
C19 H19 0.9500 .
C19 C20 1.398(13) .
C19A H19A 0.9500 .
C19A C20A 1.384(18) .
C20 H20 0.9500 .
C20 C21 1.377(12) .
C20A H20A 0.9500 .
C20A C21A 1.379(17) .
C21 H21 0.9500 .
C21A H21A 0.9500 .
C22 C23 1.400(6) .
C22 C27 1.396(6) .
C23 H23 0.9500 .
C23 C24 1.388(6) .
C24 H24 0.9500 .
C24 C25 1.384(7) .
C25 H25 0.9500 .
C25 C26 1.389(7) .
C26 H26 0.9500 .
C26 C27 1.386(6) .
C27 H27 0.9500 .
C28 C29 1.401(10) .
C28 C33 1.402(10) .
C28A C29A 1.402(14) .
C28A C33A 1.387(14) .
C29 H29 0.9500 .
C29 C30 1.371(10) .
C29A H29A 0.9500 .
C29A C30A 1.375(14) .
C30 H30 0.9500 .
C30 C31 1.398(12) .
C30A H30A 0.9500 .
C30A C31A 1.377(15) .
C31 H31 0.9500 .
C31 C32 1.365(13) .
C31A H31A 0.9500 .
C31A C32A 1.365(15) .
C32 H32 0.9500 .
C32 C33 1.408(12) .
C32A H32A 0.9500 .
C32A C33A 1.394(15) .
C33 H33 0.9500 .
C33A H33A 0.9500 .
C34 C35 1.389(6) .
C34 C39 1.413(6) .
C35 H35 0.9500 .
C35 C36 1.386(6) .
C36 H36 0.9500 .
C36 C37 1.389(7) .
C37 H37 0.9500 .
C37 C38 1.400(7) .
C38 H38 0.9500 .
C38 C39 1.377(6) .
C39 H39 0.9500 .
C40 C41 1.396(7) .
C40 C45 1.400(7) .
C41 H41 0.9500 .
C41 C42 1.380(7) .
C42 H42 0.9500 .
C42 C43 1.385(8) .
C43 H43 0.9500 .
C43 C44 1.377(9) .
C44 H44 0.9500 .
C44 C45 1.391(8) .
C45 H45 0.9500 .
C46 C47 1.395(7) .
C46 C48 1.388(6) 2_666
C47 C48 1.389(7) .
C48 C46 1.388(6) 2_666
C48 H48 0.9500 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
B1 H1 1.0000 .
O3 C50 1.415(10) .
O3 C52 1.311(11) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C50 C51 1.281(12) .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C52 C53 1.16(2) .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
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_1
_geom_torsion_site_symmetry_4
Fe1 O1 C46 C47 3.2(7) . .
Fe1 O1 C46 C48 -177.4(4) . 2_666
Fe1 O2 C47 C46 -2.5(6) . .
Fe1 O2 C47 C48 178.3(5) . .
Fe1 N1 C3 C2 172.4(3) . .
Fe1 N1 C3 C16 0.0(8) . .
Fe1 N1 C3 C16A -17.9(12) . .
Fe1 N3 C6 C5 174.9(3) . .
Fe1 N3 C6 C28 -7.5(9) . .
Fe1 N3 C6 C28A 4.6(12) . .
Fe1 N5 C9 C8 167.0(3) . .
Fe1 N5 C9 C40 -16.6(7) . .
O1 Fe1 O2 C47 3.1(4) . .
O1 Fe1 O2 C49 179.5(6) . .
O1 Fe1 N1 N2 -148.8(2) . .
O1 Fe1 N1 C3 38.4(5) . .
O1 Fe1 N3 N4 138.9(3) . .
O1 Fe1 N3 C6 -36.5(6) . .
O1 Fe1 N5 N6 164.2(3) . .
O1 Fe1 N5 C9 -3.2(5) . .
O1 C46 C47 O2 0.1(7) . .
O1 C46 C47 C48 179.4(5) . .
O2 Fe1 O1 C46 -3.3(4) . .
O2 Fe1 N1 N2 139.6(3) . .
O2 Fe1 N1 C3 -33.2(4) . .
O2 Fe1 N3 N4 -144.6(3) . .
O2 Fe1 N3 C6 40.1(5) . .
O2 Fe1 N5 N6 158.4(14) . .
O2 Fe1 N5 C9 -9.1(18) . .
O2 C47 C48 C46 179.2(5) . 2_666
N1 Fe1 O1 C46 -82.1(4) . .
N1 Fe1 O2 C47 136.2(4) . .
N1 Fe1 O2 C49 -47.4(5) . .
N1 Fe1 N3 N4 -53.0(3) . .
N1 Fe1 N3 C6 131.6(5) . .
N1 Fe1 N5 N6 31.2(3) . .
N1 Fe1 N5 C9 -136.2(5) . .
N1 N2 C1 C2 -0.8(4) . .
N1 N2 C1 C10 -178.1(4) . .
N1 N2 B1 N4 -62.8(4) . .
N1 N2 B1 N6 56.8(5) . .
N1 C3 C16 C17 144.4(7) . .
N1 C3 C16 C21 -34.6(11) . .
N1 C3 C16A C17A 141.0(13) . .
N1 C3 C16A C21A -39(2) . .
N2 N1 C3 C2 -0.7(5) . .
N2 N1 C3 C16 -173.2(5) . .
N2 N1 C3 C16A 168.9(10) . .
N2 C1 C2 C3 0.3(5) . .
N2 C1 C10 C11 130.1(4) . .
N2 C1 C10 C15 -51.3(6) . .
N3 Fe1 O1 C46 81.7(4) . .
N3 Fe1 O2 C47 -135.3(4) . .
N3 Fe1 O2 C49 41.1(6) . .
N3 Fe1 N1 N2 41.7(3) . .
N3 Fe1 N1 C3 -131.0(4) . .
N3 Fe1 N5 N6 -56.9(3) . .
N3 Fe1 N5 C9 135.6(5) . .
N3 N4 C4 C5 -1.6(5) . .
N3 N4 C4 C22 174.8(4) . .
N3 N4 B1 N2 49.4(5) . .
N3 N4 B1 N6 -70.5(5) . .
N3 C6 C28 C29 -149.7(10) . .
N3 C6 C28 C33 31.1(14) . .
N3 C6 C28A C29A -146.8(16) . .
N3 C6 C28A C33A 32(2) . .
N4 N3 C6 C5 -0.6(5) . .
N4 N3 C6 C28 177.0(6) . .
N4 N3 C6 C28A -171.0(11) . .
N4 C4 C5 C6 1.1(5) . .
N4 C4 C22 C23 149.1(4) . .
N4 C4 C22 C27 -36.6(7) . .
N5 Fe1 O1 C46 177.3(4) . .
N5 Fe1 O2 C47 9.0(17) . .
N5 Fe1 O2 C49 -174.5(13) . .
N5 Fe1 N1 N2 -45.1(3) . .
N5 Fe1 N1 C3 142.1(4) . .
N5 Fe1 N3 N4 38.9(3) . .
N5 Fe1 N3 C6 -136.5(5) . .
N5 N6 C7 C8 -0.6(5) . .
N5 N6 C7 C34 -176.1(4) . .
N5 N6 B1 N2 -74.3(5) . .
N5 N6 B1 N4 46.2(5) . .
N5 C9 C40 C41 152.6(4) . .
N5 C9 C40 C45 -29.6(7) . .
N6 N5 C9 C8 -0.8(4) . .
N6 N5 C9 C40 175.6(4) . .
N6 C7 C8 C9 0.2(5) . .
N6 C7 C34 C35 130.2(4) . .
N6 C7 C34 C39 -47.8(6) . .
C1 N2 N1 Fe1 -174.1(2) . .
C1 N2 N1 C3 0.9(4) . .
C1 N2 B1 N4 118.4(4) . .
C1 N2 B1 N6 -122.1(4) . .
C1 C2 C3 N1 0.3(5) . .
C1 C2 C3 C16 172.0(6) . .
C1 C2 C3 C16A -168.8(10) . .
C1 C10 C11 C12 178.8(4) . .
C1 C10 C15 C14 -177.9(4) . .
C2 C1 C10 C11 -46.6(6) . .
C2 C1 C10 C15 131.9(5) . .
C2 C3 C16 C17 -26.5(11) . .
C2 C3 C16 C21 154.4(7) . .
C2 C3 C16A C17A -51(2) . .
C2 C3 C16A C21A 129.3(15) . .
C3 C16 C17 C18 179.4(9) . .
C3 C16 C21 C20 176.6(8) . .
C3 C16A C17A C18A -178.4(16) . .
C3 C16A C21A C20A 178.6(16) . .
C4 N4 N3 Fe1 -175.3(3) . .
C4 N4 N3 C6 1.4(5) . .
C4 N4 B1 N2 -119.0(4) . .
C4 N4 B1 N6 121.1(4) . .
C4 C5 C6 N3 -0.3(5) . .
C4 C5 C6 C28 -177.7(7) . .
C4 C5 C6 C28A 170.1(10) . .
C4 C22 C23 C24 175.9(4) . .
C4 C22 C27 C26 -176.6(4) . .
C5 C4 C22 C23 -35.3(7) . .
C5 C4 C22 C27 139.0(5) . .
C5 C6 C28 C29 27.4(15) . .
C5 C6 C28 C33 -151.9(8) . .
C5 C6 C28A C29A 44(2) . .
C5 C6 C28A C33A -136.5(16) . .
C6 C28 C29 C30 -178.4(11) . .
C6 C28 C33 C32 -178.0(10) . .
C6 C28A C29A C30A 179.0(19) . .
C6 C28A C33A C32A -174.4(16) . .
C7 N6 N5 Fe1 -170.7(3) . .
C7 N6 N5 C9 0.9(4) . .
C7 N6 B1 N2 118.2(4) . .
C7 N6 B1 N4 -121.2(4) . .
C7 C8 C9 N5 0.4(5) . .
C7 C8 C9 C40 -175.9(4) . .
C7 C34 C35 C36 -176.2(4) . .
C7 C34 C39 C38 177.1(4) . .
C8 C7 C34 C35 -44.1(6) . .
C8 C7 C34 C39 137.9(4) . .
C8 C9 C40 C41 -31.7(7) . .
C8 C9 C40 C45 146.2(5) . .
C9 C40 C41 C42 179.3(4) . .
C9 C40 C45 C44 -178.7(5) . .
C10 C1 C2 C3 177.5(4) . .
C10 C11 C12 C13 -0.2(8) . .
C11 C10 C15 C14 0.6(7) . .
C11 C12 C13 C14 -0.4(8) . .
C12 C13 C14 C15 1.2(8) . .
C13 C14 C15 C10 -1.3(8) . .
C15 C10 C11 C12 0.1(7) . .
C16 C3 C16A C17A 51(2) . .
C16 C3 C16A C21A -129(4) . .
C16 C17 C18 C19 2.6(16) . .
C16A C3 C16 C17 -116(3) . .
C16A C3 C16 C21 65(3) . .
C16A C17A C18A C19A -1(3) . .
C17 C16 C21 C20 -2.4(14) . .
C17 C18 C19 C20 0.3(16) . .
C17A C16A C21A C20A -1(3) . .
C17A C18A C19A C20A 1(3) . .
C18 C19 C20 C21 -4.2(16) . .
C18A C19A C20A C21A -1(3) . .
C19 C20 C21 C16 5.3(15) . .
C19A C20A C21A C16A 1(3) . .
C21 C16 C17 C18 -1.5(15) . .
C21A C16A C17A C18A 1(3) . .
C22 C4 C5 C6 -175.1(4) . .
C22 C23 C24 C25 0.7(7) . .
C23 C22 C27 C26 -2.3(7) . .
C23 C24 C25 C26 -1.8(8) . .
C24 C25 C26 C27 0.8(8) . .
C25 C26 C27 C22 1.2(8) . .
C27 C22 C23 C24 1.3(7) . .
C28 C6 C28A C29A -70(4) . .
C28 C6 C28A C33A 109(5) . .
C28 C29 C30 C31 -2(2) . .
C28A C6 C28 C29 100(5) . .
C28A C6 C28 C33 -79(4) . .
C28A C29A C30A C31A 0(3) . .
C29 C28 C33 C32 2.8(18) . .
C29 C30 C31 C32 -1(2) . .
C29A C28A C33A C32A 5(3) . .
C29A C30A C31A C32A -4(3) . .
C30 C31 C32 C33 4(2) . .
C30A C31A C32A C33A 9(3) . .
C31 C32 C33 C28 -5.5(19) . .
C31A C32A C33A C28A -9(3) . .
C33 C28 C29 C30 1(2) . .
C33A C28A C29A C30A 0(3) . .
C34 C7 C8 C9 175.3(4) . .
C34 C35 C36 C37 -1.6(6) . .
C35 C34 C39 C38 -0.9(5) . .
C35 C36 C37 C38 0.5(6) . .
C36 C37 C38 C39 0.4(6) . .
C37 C38 C39 C34 -0.2(6) . .
C39 C34 C35 C36 1.8(6) . .
C40 C41 C42 C43 -1.2(8) . .
C41 C40 C45 C44 -0.8(8) . .
C41 C42 C43 C44 0.6(9) . .
C42 C43 C44 C45 -0.1(10) . .
C43 C44 C45 C40 0.2(9) . .
C45 C40 C41 C42 1.3(7) . .
C46 C47 C48 C46 0.1(9) . 2_666
C48 C46 C47 O2 -179.3(5) 2_666 .
C48 C46 C47 C48 -0.1(9) 2_666 .
C49 O2 C47 C46 -179.5(5) . .
C49 O2 C47 C48 1.3(9) . .
B1 N2 N1 Fe1 6.9(4) . .
B1 N2 N1 C3 -178.1(3) . .
B1 N2 C1 C2 178.1(4) . .
B1 N2 C1 C10 0.9(6) . .
B1 N4 N3 Fe1 14.3(5) . .
B1 N4 N3 C6 -169.0(4) . .
B1 N4 C4 C5 167.8(4) . .
B1 N4 C4 C22 -15.9(7) . .
B1 N6 N5 Fe1 19.7(4) . .
B1 N6 N5 C9 -168.6(3) . .
B1 N6 C7 C8 167.8(4) . .
B1 N6 C7 C34 -7.6(7) . .
C50 O3 C52 C53 152.7(19) . .
C52 O3 C50 C51 -166.3(8) . .
