#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:36:18 +0100 (vie 25 de mar de 2016) $
#$Revision: 179798 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/94/7009428.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_7009428
loop_
_publ_author_name
'Constable, Edwin C.'
'Housecroft, Catherine E.'
'Neuburger, Markus'
'Phillips, David'
'Raithby, Paul R.'
'Schofield, Emma'
'Sparr, Emma'
'Tocher, Derek A.'
'Zehnder, Margareta'
'Zimmermann, Yves'
_publ_section_title
;
 Development of supramolecular structure through alkylation of pendant
 pyridyl functionality
;
_journal_issue                   13
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2219
_journal_paper_doi               10.1039/b000940g
_journal_year                    2000
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C40 H28 Fe N8, 2(N O3), 3(H2 O), C2 H3 N'
_chemical_formula_sum            'C42 H37 Fe N11 O9'
_chemical_formula_weight         895.676
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                96.259(8)
_cell_angle_beta                 98.240(5)
_cell_angle_gamma                101.269(9)
_cell_formula_units_Z            2
_cell_length_a                   12.4568(15)
_cell_length_b                   15.476(2)
_cell_length_c                   10.9876(13)
_cell_measurement_temperature    150
_cell_volume                     2035.3(4)
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_sigmaI/netI    0.0605
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10792
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_max         25.58
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.44
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.050
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    'H-atom refinement: see text '
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         6372
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0872
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/[^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2186
_refine_ls_wR_factor_ref         0.2235
_reflns_number_gt                5955
_reflns_number_total             6372
_reflns_threshold_expression     >2sigma(i)
_cod_data_source_file            b000940g.txt
_cod_data_source_block           sm24
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/adriana/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[^' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w=1/[^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               7009428
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Fe1 Fe Uani 0.75967(6) 0.24512(5) 0.49289(6) 1.000 0.0211(2)
N1 N Uani 0.8898(3) 0.2614(3) 0.6257(4) 1.000 0.0226(12)
N2 N Uani 0.8437(3) 0.1761(3) 0.4117(4) 1.000 0.0226(12)
N3 N Uani 0.6568(3) 0.2048(3) 0.3332(4) 1.000 0.0228(12)
N4 N Uani 1.1551(5) -0.0690(4) 0.0756(5) 1.000 0.045(2)
N5 N Uani 0.6724(3) 0.1524(3) 0.5708(4) 1.000 0.0254(14)
N6 N Uani 0.6760(3) 0.3152(3) 0.5741(4) 1.000 0.0235(14)
N7 N Uani 0.8178(4) 0.3603(3) 0.4403(4) 1.000 0.0247(14)
N8 N Uani 0.3877(5) 0.5705(4) 0.9235(5) 1.000 0.0408(17)
C1 C Uani 0.9062(4) 0.3097(4) 0.7380(5) 1.000 0.0261(17)
C2 C Uani 1.0025(5) 0.3187(4) 0.8234(5) 1.000 0.0291(16)
C3 C Uani 1.0850(5) 0.2758(4) 0.7931(5) 1.000 0.0297(17)
C4 C Uani 1.0689(4) 0.2249(4) 0.6778(4) 1.000 0.0247(16)
C5 C Uani 0.9716(4) 0.2186(3) 0.5954(4) 1.000 0.0216(16)
C6 C Uani 0.9448(4) 0.1685(3) 0.4696(4) 1.000 0.0209(14)
C7 C Uani 1.0091(4) 0.1196(4) 0.4110(5) 1.000 0.0241(16)
C8 C Uani 0.9685(4) 0.0763(4) 0.2889(5) 1.000 0.0250(17)
C9 C Uani 0.8641(4) 0.0839(3) 0.2311(5) 1.000 0.0251(17)
C10 C Uani 0.8034(4) 0.1343(3) 0.2945(4) 1.000 0.0224(14)
C11 C Uani 0.6939(4) 0.1502(4) 0.2486(5) 1.000 0.0244(17)
C12 C Uani 0.6314(5) 0.1155(4) 0.1346(5) 1.000 0.0303(17)
C13 C Uani 0.5275(5) 0.1337(4) 0.1031(5) 1.000 0.0332(19)
C14 C Uani 0.4886(5) 0.1876(4) 0.1889(5) 1.000 0.0361(19)
C15 C Uani 0.5560(4) 0.2222(4) 0.3025(5) 1.000 0.0293(17)
C16 C Uani 1.0342(4) 0.0250(4) 0.2192(5) 1.000 0.0263(17)
C17 C Uani 0.9838(5) -0.0524(4) 0.1394(5) 1.000 0.0340(17)
C18 C Uani 1.0468(6) -0.0967(4) 0.0719(6) 1.000 0.041(2)
C19 C Uani 1.2036(5) 0.0071(5) 0.1511(5) 1.000 0.042(2)
C20 C Uani 1.1478(5) 0.0537(4) 0.2259(5) 1.000 0.0377(19)
C21 C Uani 0.8928(5) 0.3785(4) 0.3657(5) 1.000 0.0313(19)
C22 C Uani 0.9273(5) 0.4623(4) 0.3352(5) 1.000 0.0357(19)
C23 C Uani 0.8862(5) 0.5321(4) 0.3866(6) 1.000 0.0369(19)
C24 C Uani 0.8079(5) 0.5157(4) 0.4628(5) 1.000 0.0311(17)
C25 C Uani 0.7747(4) 0.4303(3) 0.4878(5) 1.000 0.0225(16)
C26 C Uani 0.6915(4) 0.4036(3) 0.5660(5) 1.000 0.0239(16)
C27 C Uani 0.6324(4) 0.4571(4) 0.6268(5) 1.000 0.0262(17)
C28 C Uani 0.5563(4) 0.4190(4) 0.6972(5) 1.000 0.0266(17)
C29 C Uani 0.5396(4) 0.3272(4) 0.7018(5) 1.000 0.0253(17)
C30 C Uani 0.6020(4) 0.2776(3) 0.6413(5) 1.000 0.0226(17)
C31 C Uani 0.5991(4) 0.1822(3) 0.6386(5) 1.000 0.0233(16)
C32 C Uani 0.5303(4) 0.1261(4) 0.6957(5) 1.000 0.0270(17)
C33 C Uani 0.5339(5) 0.0372(4) 0.6838(5) 1.000 0.0310(17)
C34 C Uani 0.6076(4) 0.0067(4) 0.6166(5) 1.000 0.0283(17)
C35 C Uani 0.6756(4) 0.0655(4) 0.5621(5) 1.000 0.0275(17)
C36 C Uani 0.4950(5) 0.4733(4) 0.7696(5) 1.000 0.0280(17)
C37 C Uani 0.3859(5) 0.4408(4) 0.7821(6) 1.000 0.0370(19)
C38 C Uani 0.3368(5) 0.4927(4) 0.8579(5) 1.000 0.0353(19)
C39 C Uani 0.4927(6) 0.6023(4) 0.9116(6) 1.000 0.0387(19)
C40 C Uani 0.5476(5) 0.5563(4) 0.8351(5) 1.000 0.0350(17)
O1 O Uani 0.3119(4) 0.0948(3) 0.8653(4) 1.000 0.0439(17)
O2 O Uani 0.3461(4) 0.2345(3) 0.8497(5) 1.000 0.0624(19)
O3 O Uani 0.2632(4) 0.1892(4) 0.9971(4) 1.000 0.0544(18)
N9 N Uani 0.3076(4) 0.1734(3) 0.9049(5) 1.000 0.0343(16)
O4 O Uani 0.3541(4) 0.2016(3) 0.4634(4) 1.000 0.0462(17)
O5 O Uani 0.3792(5) 0.3338(4) 0.4146(6) 1.000 0.072(3)
O6 O Uani 0.2433(5) 0.2847(4) 0.5081(6) 1.000 0.076(3)
N10 N Uani 0.3230(4) 0.2727(3) 0.4576(5) 1.000 0.0384(17)
O8 O Uiso 0.2335(3) 0.0813(3) 0.5976(4) 1.000 0.0357(9)
N11 N Uiso 0.2507(4) 0.6387(3) 1.0643(4) 1.000 0.0299(10)
C41 C Uiso 0.2262(14) 0.7076(11) 1.0001(15) 1.000 0.136(5)
C42 C Uiso 0.1560(12) 0.7489(10) 0.9399(14) 1.000 0.123(5)
O9A O Uiso 0.9477(13) 0.6604(10) 0.8446(14) 0.330 0.054(4)
O9B O Uiso 0.8627(10) 0.6957(8) 0.8011(11) 0.330 0.036(3)
O9C O Uiso 0.8257(13) 0.6756(11) 0.8787(15) 0.330 0.058(4)
O7 O Uiso 0.9057(6) 0.5088(5) 0.9200(6) 1.000 0.086(2)
H1 H Uiso 0.8511(4) 0.3381(4) 0.7599(5) 1.000 0.0310
H2 H Uiso 1.0119(5) 0.3535(4) 0.9002(5) 1.000 0.0350
H3 H Uiso 1.1498(5) 0.2810(4) 0.8496(5) 1.000 0.0360
H4 H Uiso 1.1232(4) 0.1957(4) 0.6557(4) 1.000 0.0300
H7 H Uiso 1.0778(4) 0.1148(4) 0.4521(5) 1.000 0.0290
H9 H Uiso 0.8358(4) 0.0555(3) 0.1505(5) 1.000 0.0300
H12 H Uiso 0.6584(5) 0.0790(4) 0.0789(5) 1.000 0.0360
H13 H Uiso 0.4845(5) 0.1103(4) 0.0259(5) 1.000 0.0400
H14 H Uiso 0.4190(5) 0.2010(4) 0.1700(5) 1.000 0.0430
H15 H Uiso 0.5297(4) 0.2580(4) 0.3597(5) 1.000 0.0350
H17 H Uiso 0.9077(5) -0.0743(4) 0.1311(5) 1.000 0.0410
H18 H Uiso 1.0116(6) -0.1495(4) 0.0209(6) 1.000 0.0500
H19 H Uiso 1.2789(5) 0.0295(5) 0.1534(5) 1.000 0.0510
H20 H Uiso 1.1864(5) 0.1040(4) 0.2805(5) 1.000 0.0460
H21 H Uiso 0.9222(5) 0.3325(4) 0.3315(5) 1.000 0.0370
H22 H Uiso 0.9788(5) 0.4726(4) 0.2820(5) 1.000 0.0430
H23 H Uiso 0.9101(5) 0.5896(4) 0.3695(6) 1.000 0.0440
H24 H Uiso 0.7781(5) 0.5615(4) 0.4969(5) 1.000 0.0370
H27 H Uiso 0.6441(4) 0.5176(4) 0.6209(5) 1.000 0.0320
H29 H Uiso 0.4872(4) 0.2999(4) 0.7458(5) 1.000 0.0310
H32 H Uiso 0.4821(4) 0.1477(4) 0.7425(5) 1.000 0.0320
H33 H Uiso 0.4863(5) -0.0020(4) 0.7207(5) 1.000 0.0370
H34 H Uiso 0.6109(4) -0.0532(4) 0.6088(5) 1.000 0.0340
H35 H Uiso 0.7256(4) 0.0449(4) 0.5172(5) 1.000 0.0330
H37 H Uiso 0.3469(5) 0.3859(4) 0.7396(6) 1.000 0.0440
H38 H Uiso 0.2628(5) 0.4712(4) 0.8637(5) 1.000 0.0420
H39 H Uiso 0.5301(6) 0.6571(4) 0.9559(6) 1.000 0.0460
H40 H Uiso 0.6202(5) 0.5808(4) 0.8273(5) 1.000 0.0420
H8A H Uiso 0.28210 0.09160 0.67830 1.000 0.0500
H8B H Uiso 0.28220 0.12050 0.56520 1.000 0.0500
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 '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'
Fe Fe 0.3463 0.8444 '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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N2 80.77(18) . . . yes
N1 Fe1 N3 161.71(18) . . . yes
N1 Fe1 N5 91.96(18) . . . yes
N1 Fe1 N6 99.16(18) . . . yes
N1 Fe1 N7 91.55(19) . . . yes
N2 Fe1 N3 80.94(18) . . . yes
N2 Fe1 N5 99.46(19) . . . yes
N2 Fe1 N6 179.56(18) . . . yes
N2 Fe1 N7 98.7(2) . . . yes
N3 Fe1 N5 90.56(18) . . . yes
N3 Fe1 N6 99.14(18) . . . yes
N3 Fe1 N7 91.68(19) . . . yes
N5 Fe1 N6 80.98(19) . . . yes
N5 Fe1 N7 161.84(19) . . . yes
N6 Fe1 N7 80.9(2) . . . yes
H8A O8 H8B 92.64 . . . no
Fe1 N1 C1 127.0(3) . . . yes
C1 N1 C5 118.3(4) . . . yes
Fe1 N1 C5 114.7(3) . . . yes
Fe1 N2 C6 120.4(3) . . . yes
C6 N2 C10 120.0(4) . . . yes
Fe1 N2 C10 119.6(3) . . . yes
Fe1 N3 C15 127.1(4) . . . yes
C11 N3 C15 118.3(4) . . . yes
Fe1 N3 C11 114.5(3) . . . yes
C18 N4 C19 116.1(6) . . . yes
Fe1 N5 C31 114.2(3) . . . yes
Fe1 N5 C35 127.6(3) . . . yes
C31 N5 C35 118.2(4) . . . yes
Fe1 N6 C30 119.8(4) . . . yes
C26 N6 C30 120.2(4) . . . yes
Fe1 N6 C26 120.0(3) . . . yes
Fe1 N7 C25 114.8(4) . . . yes
C21 N7 C25 117.1(5) . . . yes
Fe1 N7 C21 128.1(4) . . . yes
C38 N8 C39 117.4(6) . . . yes
O9B O9A O9C 39.9(9) . . . yes
O9A O9B O9C 87.0(14) . . . yes
O9A O9C O9B 53.0(11) . . . yes
O1 N9 O2 119.1(5) . . . yes
O1 N9 O3 120.6(5) . . . yes
O2 N9 O3 120.3(5) . . . yes
O4 N10 O5 119.7(6) . . . yes
O4 N10 O6 118.7(5) . . . yes
O5 N10 O6 121.1(6) . . . yes
N1 C1 C2 122.3(5) . . . yes
C1 C2 C3 119.5(5) . . . no
C2 C3 C4 118.9(5) . . . no
C3 C4 C5 119.4(5) . . . no
N1 C5 C4 121.6(4) . . . yes
C4 C5 C6 125.0(5) . . . no
N1 C5 C6 113.4(4) . . . yes
N2 C6 C7 121.5(4) . . . yes
N2 C6 C5 110.8(4) . . . yes
C5 C6 C7 127.7(5) . . . no
C6 C7 C8 119.1(5) . . . no
C7 C8 C16 122.0(5) . . . no
C9 C8 C16 119.1(5) . . . no
C7 C8 C9 118.8(5) . . . no
C8 C9 C10 119.5(5) . . . no
C9 C10 C11 127.0(4) . . . no
N2 C10 C9 121.1(5) . . . yes
N2 C10 C11 111.9(4) . . . yes
N3 C11 C10 113.0(4) . . . yes
C10 C11 C12 125.4(5) . . . no
N3 C11 C12 121.6(5) . . . yes
C11 C12 C13 119.9(5) . . . no
C12 C13 C14 118.8(5) . . . no
C13 C14 C15 118.9(6) . . . no
N3 C15 C14 122.4(5) . . . yes
C8 C16 C17 121.2(5) . . . no
C8 C16 C20 122.0(5) . . . no
C17 C16 C20 116.7(5) . . . no
C16 C17 C18 119.8(6) . . . no
N4 C18 C17 124.1(6) . . . yes
N4 C19 C20 123.6(6) . . . yes
C16 C20 C19 119.6(6) . . . no
N7 C21 C22 123.0(6) . . . yes
C21 C22 C23 119.2(6) . . . no
C22 C23 C24 119.4(6) . . . no
C23 C24 C25 118.8(6) . . . no
C24 C25 C26 124.4(5) . . . no
N7 C25 C24 122.5(5) . . . yes
N7 C25 C26 113.2(4) . . . yes
N6 C26 C25 111.2(4) . . . yes
N6 C26 C27 121.2(5) . . . yes
C25 C26 C27 127.7(5) . . . no
C26 C27 C28 119.1(5) . . . no
C27 C28 C29 118.8(5) . . . no
C29 C28 C36 119.5(5) . . . no
C27 C28 C36 121.7(5) . . . no
C28 C29 C30 119.6(5) . . . no
C29 C30 C31 127.6(5) . . . no
N6 C30 C29 121.1(5) . . . yes
N6 C30 C31 111.3(4) . . . yes
C30 C31 C32 124.7(5) . . . no
N5 C31 C30 113.7(4) . . . yes
N5 C31 C32 121.7(5) . . . yes
C31 C32 C33 119.0(5) . . . no
C32 C33 C34 119.8(6) . . . no
C33 C34 C35 119.1(6) . . . no
N5 C35 C34 122.2(5) . . . yes
C28 C36 C40 121.0(6) . . . no
C37 C36 C40 117.3(6) . . . no
C28 C36 C37 121.5(5) . . . no
C36 C37 C38 118.2(6) . . . no
N8 C38 C37 124.7(6) . . . yes
N8 C39 C40 122.0(6) . . . yes
C36 C40 C39 120.4(6) . . . no
N1 C1 H1 119.0(6) . . . no
C2 C1 H1 118.7(6) . . . no
C1 C2 H2 120.2(7) . . . no
C3 C2 H2 120.2(7) . . . no
C2 C3 H3 120.4(7) . . . no
C4 C3 H3 120.7(7) . . . no
C5 C4 H4 120.4(5) . . . no
C3 C4 H4 120.2(6) . . . no
C6 C7 H7 120.3(6) . . . no
C8 C7 H7 120.5(6) . . . no
C10 C9 H9 120.5(6) . . . no
C8 C9 H9 120.0(6) . . . no
C13 C12 H12 120.0(7) . . . no
C11 C12 H12 120.0(7) . . . no
C14 C13 H13 120.7(7) . . . no
C12 C13 H13 120.5(7) . . . no
C15 C14 H14 120.5(7) . . . no
C13 C14 H14 120.6(7) . . . no
C14 C15 H15 118.7(6) . . . no
N3 C15 H15 118.9(6) . . . no
C16 C17 H17 120.1(7) . . . no
C18 C17 H17 120.1(7) . . . no
N4 C18 H18 117.6(8) . . . no
C17 C18 H18 118.3(9) . . . no
N4 C19 H19 118.2(8) . . . no
C20 C19 H19 118.2(8) . . . no
C19 C20 H20 120.1(7) . . . no
C16 C20 H20 120.3(7) . . . no
N7 C21 H21 118.9(7) . . . no
C22 C21 H21 118.2(7) . . . no
C23 C22 H22 119.9(7) . . . no
C21 C22 H22 120.9(7) . . . no
C22 C23 H23 120.8(7) . . . no
C24 C23 H23 119.8(7) . . . no
C23 C24 H24 120.7(7) . . . no
C25 C24 H24 120.5(7) . . . no
C26 C27 H27 120.3(6) . . . no
C28 C27 H27 120.6(6) . . . no
C28 C29 H29 120.3(7) . . . no
C30 C29 H29 120.1(7) . . . no
C31 C32 H32 120.5(7) . . . no
C33 C32 H32 120.5(7) . . . no
C32 C33 H33 119.9(7) . . . no
C34 C33 H33 120.3(7) . . . no
C33 C34 H34 120.2(7) . . . no
C35 C34 H34 120.7(6) . . . no
C34 C35 H35 119.0(7) . . . no
N5 C35 H35 118.8(7) . . . no
C36 C37 H37 120.6(7) . . . no
C38 C37 H37 121.2(7) . . . no
C37 C38 H38 117.6(7) . . . no
N8 C38 H38 117.8(7) . . . no
C40 C39 H39 118.8(9) . . . no
N8 C39 H39 119.2(8) . . . no
C36 C40 H40 119.7(7) . . . no
C39 C40 H40 120.0(7) . . . no
N11 C41 C42 152.5(16) . . . yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.976(4) . . yes
Fe1 N2 1.879(4) . . yes
Fe1 N3 1.978(4) . . yes
Fe1 N5 1.974(4) . . yes
Fe1 N6 1.886(4) . . yes
Fe1 N7 1.969(5) . . yes
O1 N9 1.260(7) . . yes
O2 N9 1.234(7) . . yes
O3 N9 1.246(7) . . yes
O4 N10 1.241(7) . . yes
O5 N10 1.241(8) . . yes
O6 N10 1.239(8) . . yes
O8 H8A 0.9776 . . no
O8 H8B 0.9099 . . no
N1 C1 1.338(7) . . yes
N1 C5 1.379(6) . . yes
N2 C6 1.360(6) . . yes
N2 C10 1.355(6) . . yes
N3 C11 1.377(7) . . yes
N3 C15 1.339(7) . . yes
N4 C18 1.327(10) . . yes
N4 C19 1.344(9) . . yes
N5 C31 1.373(7) . . yes
N5 C35 1.347(8) . . yes
N6 C26 1.358(7) . . yes
N6 C30 1.346(7) . . yes
N7 C25 1.385(7) . . yes
N7 C21 1.338(8) . . yes
N8 C38 1.324(8) . . yes
N8 C39 1.335(10) . . yes
O9A O9C 1.67(2) . . yes
O9A O9B 1.34(2) . . yes
O9B O9C 1.07(2) . . yes
N11 C41 1.399(17) . . yes
C1 C2 1.387(8) . . no
C2 C3 1.387(9) . . no
C3 C4 1.383(7) . . no
C4 C5 1.385(7) . . no
C5 C6 1.468(6) . . no
C6 C7 1.381(7) . . no
C7 C8 1.408(8) . . no
C8 C16 1.479(8) . . no
C8 C9 1.396(7) . . no
C9 C10 1.389(7) . . no
C10 C11 1.462(7) . . no
C11 C12 1.369(8) . . no
C12 C13 1.382(9) . . no
C13 C14 1.392(8) . . no
C14 C15 1.388(8) . . no
C16 C20 1.387(8) . . no
C16 C17 1.385(8) . . no
C17 C18 1.379(9) . . no
C19 C20 1.382(9) . . no
C21 C22 1.377(9) . . no
C22 C23 1.383(9) . . no
C23 C24 1.379(9) . . no
C24 C25 1.375(8) . . no
C25 C26 1.466(7) . . no
C26 C27 1.390(7) . . no
C27 C28 1.391(8) . . no
C28 C29 1.403(9) . . no
C28 C36 1.484(8) . . no
C29 C30 1.380(7) . . no
C30 C31 1.467(7) . . no
C31 C32 1.365(8) . . no
C32 C33 1.378(9) . . no
C33 C34 1.378(8) . . no
C34 C35 1.366(8) . . no
C36 C37 1.386(9) . . no
C36 C40 1.390(8) . . no
C37 C38 1.380(9) . . no
C39 C40 1.380(9) . . no
C1 H1 0.930(8) . . no
C2 H2 0.929(8) . . no
C3 H3 0.929(8) . . no
C4 H4 0.929(8) . . no
C7 H7 0.929(7) . . no
C9 H9 0.931(7) . . no
C12 H12 0.930(8) . . no
C13 H13 0.930(8) . . no
C14 H14 0.931(9) . . no
C15 H15 0.929(8) . . no
C17 H17 0.930(9) . . no
C18 H18 0.929(9) . . no
C19 H19 0.930(9) . . no
C20 H20 0.931(8) . . no
C21 H21 0.930(9) . . no
C22 H22 0.931(9) . . no
C23 H23 0.930(9) . . no
C24 H24 0.930(9) . . no
C27 H27 0.930(9) . . no
C29 H29 0.930(8) . . no
C32 H32 0.931(8) . . no
C33 H33 0.931(9) . . no
C34 H34 0.931(9) . . no
C35 H35 0.930(8) . . no
C37 H37 0.929(9) . . no
C38 H38 0.931(9) . . no
C39 H39 0.929(9) . . no
C40 H40 0.930(9) . . no
C41 C42 1.32(2) . . no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O1 C9 3.147(7) . 2_656 no
O1 O8 2.935(6) . . no
O1 C13 3.379(7) . 1_556 no
O2 C3 3.420(8) . 1_455 no
O2 C29 3.285(7) . . no
O2 C37 3.316(8) . . no
O3 C17 3.411(8) . 2_656 no
O3 C14 3.266(8) . 1_556 no
O3 O9C 2.861(17) . 2_667 no
O4 C15 3.261(7) . . no
O4 C30 3.330(7) . . no
O4 O8 2.835(6) . . no
O4 C34 3.391(8) . 2_656 no
O4 C29 3.373(7) . . no
O5 C15 3.339(8) . . no
O5 C27 3.344(9) . 2_666 no
O6 C4 3.131(8) . 1_455 no
O6 C24 3.266(9) . 2_666 no
O7 O9C 2.999(18) . . no
O7 N11 2.735(9) . 2_667 no
O7 O9A 2.556(17) . . no
O7 O7 2.803(10) . 2_767 no
O8 O1 2.935(6) . . no
O8 O4 2.835(6) . . no
O8 C35 3.198(7) . 2_656 no
O8 C7 3.412(7) . 1_455 no
O9A C21 3.336(17) . 2_766 no
O9A C42 2.69(2) . . no
O9A C22 3.340(17) . 2_766 no
O9A O7 2.556(17) . . no
O9C O3 2.861(18) . 2_667 no
O9C O7 2.999(18) . . no
O1 H8A 2.0283 . . no
O1 H17 2.698(8) . 2_656 no
O1 H32 2.714(7) . . no
O1 H13 2.532(8) . 1_556 no
O1 H12 2.904(8) . 2_656 no
O1 H9 2.641(7) . 2_656 no
O2 H8A 2.6543 . . no
O2 H37 2.751(8) . . no
O2 H29 2.356(7) . . no
O2 H39 2.649(8) . 2_667 no
O2 H3 2.680(8) . 1_455 no
O2 H32 2.679(7) . . no
O3 H3 2.696(8) . 1_455 no
O3 H14 2.478(8) . 1_556 no
O3 H17 2.606(8) . 2_656 no
O4 H15 2.651(7) . . no
O4 H20 2.754(7) . 1_455 no
O4 H34 2.487(8) . 2_656 no
O4 H8B 1.9449 . . no
O5 H27 2.439(9) . 2_666 no
O5 H15 2.507(8) . . no
O6 H24 2.452(9) . 2_666 no
O6 H8B 2.7978 . . no
O6 H4 2.673(8) . 1_455 no
O6 H37 2.826(9) . . no
O7 H1 2.912(9) . . no
O7 H2 2.673(9) . . no
O7 H22 2.823(9) . 2_766 no
O8 H7 2.504(7) . 1_455 no
O8 H4 2.527(7) . 1_455 no
O8 H35 2.388(7) . 2_656 no
O9A H22 2.736(17) . 2_766 no
O9A H2 2.816(16) . . no
O9A H21 2.694(17) . 2_766 no
O9C H40 2.638(18) . . no
N4 C9 3.323(8) . 2_755 no
N4 C42 3.044(16) . 1_644 no
N8 C41 3.320(19) . . no
N8 N11 2.743(8) . . no
N9 C13 3.444(8) . 1_556 no
N10 C29 3.425(8) . . no
N11 N8 2.743(8) . . no
N11 O7 2.735(9) . 2_667 no
N11 C1 3.260(7) . 2_667 no
N11 C29 3.309(7) . 2_667 no
N2 H35 2.732(7) . . no
N2 H21 2.716(8) . . no
N4 H9 2.532(8) . 2_755 no
N6 H15 2.709(7) . . no
N6 H1 2.705(7) . . no
N9 H17 2.767(8) . 2_656 no
N9 H13 2.804(8) . 1_556 no
N9 H8A 2.6137 . . no
N9 H3 2.857(8) . 1_455 no
N10 H8B 2.7415 . . no
N11 H1 2.489(7) . 2_667 no
C1 N11 3.260(7) . 2_667 no
C1 C41 3.525(18) . 2_667 no
C3 O2 3.420(8) . 1_655 no
C3 C18 3.521(9) . 2_756 no
C3 C17 3.581(9) . 2_756 no
C4 C17 3.529(8) . 2_756 no
C4 O6 3.131(8) . 1_655 no
C7 O8 3.412(7) . 1_655 no
C9 N4 3.323(8) . 2_755 no
C9 O1 3.147(7) . 2_656 no
C9 C42 3.386(16) . 2_666 no
C10 C42 3.345(16) . 2_666 no
C11 C42 3.301(16) . 2_666 no
C12 C42 3.303(17) . 2_666 no
C12 C41 3.545(18) . 2_666 no
C13 N9 3.444(8) . 1_554 no
C13 O1 3.379(7) . 1_554 no
C14 C39 3.522(9) . 2_666 no
C14 O3 3.266(8) . 1_554 no
C15 O5 3.339(8) . . no
C15 O4 3.261(7) . . no
C16 C18 3.573(9) . 2_755 no
C17 O3 3.411(8) . 2_656 no
C17 C18 3.481(9) . 2_755 no
C17 C3 3.581(9) . 2_756 no
C17 C4 3.529(8) . 2_756 no
C18 C3 3.521(9) . 2_756 no
C18 C16 3.573(9) . 2_755 no
C18 C17 3.481(9) . 2_755 no
C18 C42 3.278(17) . 1_644 no
C19 C34 3.269(8) . 2_756 no
C21 C23 3.527(9) . 2_766 no
C21 O9A 3.336(17) . 2_766 no
C22 O9A 3.340(17) . 2_766 no
C22 C23 3.546(9) . 2_766 no
C23 C21 3.527(9) . 2_766 no
C23 C38 3.507(9) . 2_666 no
C23 C22 3.546(9) . 2_766 no
C24 C37 3.562(9) . 2_666 no
C24 O6 3.266(9) . 2_666 no
C27 O5 3.344(9) . 2_666 no
C29 O2 3.285(7) . . no
C29 N10 3.425(8) . . no
C29 N11 3.309(7) . 2_667 no
C29 O4 3.373(7) . . no
C30 O4 3.330(7) . . no
C33 C35 3.472(8) . 2_656 no
C33 C34 3.441(8) . 2_656 no
C34 C19 3.269(8) . 2_756 no
C34 C33 3.441(8) . 2_656 no
C34 C34 3.390(8) . 2_656 no
C34 O4 3.391(8) . 2_656 no
C35 C33 3.472(8) . 2_656 no
C35 O8 3.198(7) . 2_656 no
C37 O2 3.316(8) . . no
C37 C24 3.562(9) . 2_666 no
C38 C23 3.507(9) . 2_666 no
C39 C14 3.522(9) . 2_666 no
C41 C1 3.525(18) . 2_667 no
C41 C12 3.545(18) . 2_666 no
C41 N8 3.320(19) . . no
C42 C12 3.303(17) . 2_666 no
C42 C10 3.345(16) . 2_666 no
C42 N4 3.044(16) . . no
C42 C9 3.386(16) . 2_666 no
C42 C18 3.278(17) . . no
C42 O9A 2.69(2) . . no
C42 C11 3.301(16) . 2_666 no
C1 H23 2.974(8) . 2_766 no
C2 H23 2.899(9) . 2_766 no
C3 H23 2.886(9) . 2_766 no
C4 H23 2.941(9) . 2_766 no
C4 H7 2.880(7) . . no
C5 H23 3.002(8) . 2_766 no
C7 H20 2.834(8) . . no
C7 H4 2.863(7) . . no
C9 H12 2.835(8) . . no
C9 H17 2.757(8) . . no
C10 H21 3.090(8) . . no
C11 H33 2.964(8) . 2_656 no
C12 H33 2.834(8) . 2_656 no
C12 H9 2.865(8) . . no
C13 H33 2.958(8) . 2_656 no
C14 H39 3.051(9) . 2_666 no
C17 H9 2.725(8) . . no
C18 H9 3.085(9) . 2_755 no
C20 H7 2.874(8) . . no
C23 H38 3.079(9) . 2_666 no
C24 H27 2.865(8) . . no
C26 H1 3.093(8) . . no
C27 H24 2.836(8) . . no
C27 H40 2.798(8) . . no
C29 H32 2.831(9) . . no
C29 H37 2.796(8) . . no
C30 H15 3.060(8) . . no
C32 H8A 3.0073 . . no
C32 H29 2.855(8) . . no
C34 H19 2.880(8) . 2_756 no
C37 H29 2.745(9) . . no
C40 H27 2.851(8) . . no
C41 H1 3.041(17) . 2_667 no
C42 H18 2.786(17) . . no
C42 H21 3.049(16) . 2_666 no
H1 C41 3.041(17) . 2_667 no
H1 N6 2.705(7) . . no
H1 C26 3.093(8) . . no
H1 N11 2.489(7) . 2_667 no
H1 O7 2.912(9) . . no
H2 O9A 2.816(16) . 2_767 no
H2 O7 2.673(9) . 2_767 no
H3 O2 2.680(8) . 1_655 no
H3 O3 2.696(8) . 1_655 no
H3 N9 2.857(8) . 1_655 no
H4 H7 2.375(7) . . no
H4 C7 2.863(7) . . no
H4 O6 2.673(8) . 1_655 no
H4 O8 2.527(7) . 1_655 no
H7 O8 2.504(7) . 1_655 no
H7 H20 2.483(8) . . no
H7 C4 2.880(7) . . no
H7 C20 2.874(8) . . no
H7 H4 2.375(7) . . no
H8A N9 2.6137 . . no
H8A C32 3.0073 . . no
H8A H32 2.4445 . . no
H8A O2 2.6543 . . no
H8A O1 2.0283 . . no
H8B O4 1.9449 . . no
H8B N10 2.7415 . . no
H8B O6 2.7978 . . no
H8B H35 2.5988 . 2_656 no
H9 C17 2.725(8) . . no
H9 C12 2.865(8) . . no
H9 O1 2.641(7) . 2_656 no
H9 H12 2.348(8) . . no
H9 H17 2.355(8) . . no
H9 N4 2.532(8) . 2_755 no
H9 C18 3.085(9) . 2_755 no
H12 H9 2.348(8) . . no
H12 C9 2.835(8) . . no
H12 O1 2.904(8) . 2_656 no
H13 N9 2.804(8) . 1_554 no
H13 O1 2.532(8) . 1_554 no
H14 O3 2.478(8) . 1_554 no
H15 N6 2.709(7) . . no
H15 C30 3.060(8) . . no
H15 O5 2.507(8) . . no
H15 O4 2.651(7) . . no
H17 C9 2.757(8) . . no
H17 O1 2.698(8) . 2_656 no
H17 O3 2.606(8) . 2_656 no
H17 H9 2.355(8) . . no
H17 N9 2.767(8) . 2_656 no
H18 C42 2.786(17) . 1_644 no
H19 C34 2.880(8) . 2_756 no
H20 O4 2.754(7) . 1_655 no
H20 C7 2.834(8) . . no
H20 H7 2.483(8) . . no
H21 N2 2.716(8) . . no
H21 O9A 2.694(17) . 2_766 no
H21 C42 3.049(16) . 2_666 no
H21 C10 3.090(8) . . no
H22 O9A 2.736(17) . 2_766 no
H22 O7 2.823(9) . 2_766 no
H23 C2 2.899(9) . 2_766 no
H23 C3 2.886(9) . 2_766 no
H23 C1 2.974(8) . 2_766 no
H23 C5 3.002(8) . 2_766 no
H23 C4 2.941(9) . 2_766 no
H24 H27 2.348(8) . . no
H24 C27 2.836(8) . . no
H24 O6 2.452(9) . 2_666 no
H27 O5 2.439(9) . 2_666 no
H27 C24 2.865(8) . . no
H27 C40 2.851(8) . . no
H27 H40 2.452(8) . . no
H27 H24 2.348(8) . . no
H29 H32 2.340(9) . . no
H29 H37 2.393(8) . . no
H29 C37 2.745(9) . . no
H29 C32 2.855(8) . . no
H29 O2 2.356(7) . . no
H32 O1 2.714(7) . . no
H32 O2 2.679(7) . . no
H32 C29 2.831(9) . . no
H32 H8A 2.4445 . . no
H32 H29 2.340(9) . . no
H33 C11 2.964(8) . 2_656 no
H33 C12 2.834(8) . 2_656 no
H33 C13 2.958(8) . 2_656 no
H34 O4 2.487(8) . 2_656 no
H35 N2 2.732(7) . . no
H35 O8 2.388(7) . 2_656 no
H35 H8B 2.5988 . 2_656 no
H37 C29 2.796(8) . . no
H37 O2 2.751(8) . . no
H37 O6 2.826(9) . . no
H37 H29 2.393(8) . . no
H38 C23 3.079(9) . 2_666 no
H39 O2 2.649(8) . 2_667 no
H39 C14 3.051(9) . 2_666 no
H40 C27 2.798(8) . . no
H40 H27 2.452(8) . . no
H40 O9C 2.638(18) . . no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O8 H8A O1 0.9776 2.0283 2.935(6) 153.28 . yes
O8 H8B O4 0.9099 1.9449 2.835(6) 165.54 . yes
C1 H1 N11 0.930(8) 2.489(7) 3.260(7) 140.3(6) 2_667 yes
C4 H4 O8 0.929(8) 2.527(7) 3.434(7) 165.3(6) 1_655 yes
C7 H7 O8 0.929(7) 2.504(7) 3.412(7) 165.4(6) 1_655 yes
C9 H9 N4 0.931(7) 2.532(8) 3.323(8) 143.0(5) 2_755 yes
C13 H13 O1 0.930(8) 2.532(8) 3.379(7) 151.5(7) 1_554 yes
C14 H14 O3 0.931(9) 2.478(8) 3.266(8) 142.6(6) 1_554 yes
C15 H15 O5 0.929(8) 2.507(8) 3.339(8) 149.2(6) . yes
C24 H24 O6 0.930(9) 2.452(9) 3.266(9) 146.1(6) 2_666 yes
C27 H27 O5 0.930(9) 2.439(9) 3.344(9) 164.5(6) 2_666 yes
C29 H29 O2 0.930(8) 2.356(7) 3.285(7) 176.4(6) . yes
C34 H34 O4 0.931(9) 2.487(8) 3.391(8) 163.5(6) 2_656 yes
C35 H35 O8 0.930(8) 2.388(7) 3.198(7) 145.6(6) 2_656 yes
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Fe1 N1 C1 179.5(5) . . . . no
N2 Fe1 N1 C5 0.6(4) . . . . no
N5 Fe1 N1 C1 -81.2(5) . . . . no
N5 Fe1 N1 C5 99.9(4) . . . . no
N6 Fe1 N1 C1 0.0(5) . . . . no
N6 Fe1 N1 C5 -178.9(4) . . . . no
N7 Fe1 N1 C1 81.0(5) . . . . no
N7 Fe1 N1 C5 -97.9(4) . . . . no
N1 Fe1 N2 C6 -0.8(4) . . . . no
N1 Fe1 N2 C10 179.7(4) . . . . no
N3 Fe1 N2 C6 179.7(4) . . . . no
N3 Fe1 N2 C10 0.2(4) . . . . no
N5 Fe1 N2 C6 -91.2(4) . . . . no
N5 Fe1 N2 C10 89.2(4) . . . . no
N7 Fe1 N2 C6 89.4(4) . . . . no
N7 Fe1 N2 C10 -90.1(4) . . . . no
N2 Fe1 N3 C11 0.4(4) . . . . no
N2 Fe1 N3 C15 177.6(5) . . . . no
N5 Fe1 N3 C11 -99.1(4) . . . . no
N5 Fe1 N3 C15 78.1(5) . . . . no
N6 Fe1 N3 C11 179.9(7) . . . . no
N6 Fe1 N3 C15 -2.8(5) . . . . no
N7 Fe1 N3 C11 98.9(4) . . . . no
N7 Fe1 N3 C15 -83.9(5) . . . . no
N1 Fe1 N5 C31 99.7(4) . . . . no
N1 Fe1 N5 C35 -81.9(4) . . . . no
N2 Fe1 N5 C31 -179.4(4) . . . . no
N2 Fe1 N5 C35 -1.0(5) . . . . no
N3 Fe1 N5 C31 -98.4(4) . . . . no
N3 Fe1 N5 C35 80.0(4) . . . . no
N6 Fe1 N5 C31 0.7(3) . . . . no
N6 Fe1 N5 C35 179.1(5) . . . . no
N1 Fe1 N6 C26 88.4(4) . . . . no
N1 Fe1 N6 C30 -90.7(4) . . . . no
N3 Fe1 N6 C26 -91.9(4) . . . . no
N3 Fe1 N6 C30 88.9(4) . . . . no
N5 Fe1 N6 C26 179.0(4) . . . . no
N5 Fe1 N6 C30 -0.2(4) . . . . no
N7 Fe1 N6 C26 -1.7(4) . . . . no
N7 Fe1 N6 C30 179.1(4) . . . . no
N1 Fe1 N7 C21 82.5(5) . . . . no
N1 Fe1 N7 C25 -97.3(4) . . . . no
N2 Fe1 N7 C21 1.6(5) . . . . no
N2 Fe1 N7 C25 -178.2(4) . . . . no
N3 Fe1 N7 C21 -79.5(5) . . . . no
N3 Fe1 N7 C25 100.7(4) . . . . no
N6 Fe1 N7 C21 -178.5(5) . . . . no
N6 Fe1 N7 C25 1.7(4) . . . . no
Fe1 N1 C1 C2 -178.1(4) . . . . no
C5 N1 C1 C2 0.7(8) . . . . no
Fe1 N1 C5 C4 178.8(4) . . . . no
Fe1 N1 C5 C6 -0.4(5) . . . . no
C1 N1 C5 C4 -0.2(7) . . . . no
C1 N1 C5 C6 -179.4(5) . . . . no
Fe1 N2 C6 C5 0.7(5) . . . . no
Fe1 N2 C6 C7 -178.7(4) . . . . no
C10 N2 C6 C5 -179.7(4) . . . . no
C10 N2 C6 C7 0.8(7) . . . . no
Fe1 N2 C10 C9 179.0(4) . . . . no
Fe1 N2 C10 C11 -0.6(6) . . . . no
C6 N2 C10 C9 -0.5(7) . . . . no
C6 N2 C10 C11 179.8(5) . . . . no
Fe1 N3 C11 C10 -0.8(6) . . . . no
Fe1 N3 C11 C12 178.9(5) . . . . no
C15 N3 C11 C10 -178.3(5) . . . . no
C15 N3 C11 C12 1.3(8) . . . . no
Fe1 N3 C15 C14 -177.5(4) . . . . no
C11 N3 C15 C14 -0.3(8) . . . . no
C19 N4 C18 C17 0.2(10) . . . . no
C18 N4 C19 C20 2.7(9) . . . . no
Fe1 N5 C31 C30 -1.1(6) . . . . no
Fe1 N5 C31 C32 178.2(4) . . . . no
C35 N5 C31 C30 -179.6(5) . . . . no
C35 N5 C31 C32 -0.3(8) . . . . no
Fe1 N5 C35 C34 -177.3(4) . . . . no
C31 N5 C35 C34 1.0(8) . . . . no
Fe1 N6 C26 C25 1.3(6) . . . . no
Fe1 N6 C26 C27 -178.8(4) . . . . no
C30 N6 C26 C25 -179.5(5) . . . . no
C30 N6 C26 C27 0.3(8) . . . . no
Fe1 N6 C30 C29 180(2) . . . . no
Fe1 N6 C30 C31 -0.3(6) . . . . no
C26 N6 C30 C29 0.8(7) . . . . no
C26 N6 C30 C31 -179.5(5) . . . . no
Fe1 N7 C21 C22 180.0(8) . . . . no
C25 N7 C21 C22 -0.2(8) . . . . no
Fe1 N7 C25 C24 178.5(4) . . . . no
Fe1 N7 C25 C26 -1.5(6) . . . . no
C21 N7 C25 C24 -1.3(8) . . . . no
C21 N7 C25 C26 178.7(5) . . . . no
C39 N8 C38 C37 2.6(9) . . . . no
C38 N8 C39 C40 -0.6(9) . . . . no
N1 C1 C2 C3 -0.6(9) . . . . no
C1 C2 C3 C4 0.0(9) . . . . no
C2 C3 C4 C5 0.5(9) . . . . no
C3 C4 C5 N1 -0.4(8) . . . . no
C3 C4 C5 C6 178.7(5) . . . . no
C4 C5 C6 N2 -179.4(5) . . . . no
C4 C5 C6 C7 0.0(8) . . . . no
N1 C5 C6 C7 179.3(5) . . . . no
N1 C5 C6 N2 -0.1(6) . . . . no
C5 C6 C7 C8 -179.7(5) . . . . no
N2 C6 C7 C8 -0.4(8) . . . . no
C6 C7 C8 C16 178.2(5) . . . . no
C6 C7 C8 C9 -0.3(8) . . . . no
C7 C8 C16 C17 143.5(6) . . . . no
C7 C8 C9 C10 0.5(8) . . . . no
C16 C8 C9 C10 -178.0(5) . . . . no
C9 C8 C16 C20 139.1(6) . . . . no
C7 C8 C16 C20 -39.4(9) . . . . no
C9 C8 C16 C17 -38.0(8) . . . . no
C8 C9 C10 N2 -0.1(7) . . . . no
C8 C9 C10 C11 179.4(5) . . . . no
C9 C10 C11 N3 -178.7(5) . . . . no
C9 C10 C11 C12 1.7(9) . . . . no
N2 C10 C11 C12 -178.7(5) . . . . no
N2 C10 C11 N3 0.9(6) . . . . no
N3 C11 C12 C13 -1.2(9) . . . . no
C10 C11 C12 C13 178.3(5) . . . . no
C11 C12 C13 C14 0.1(8) . . . . no
C12 C13 C14 C15 0.8(9) . . . . no
C13 C14 C15 N3 -0.8(9) . . . . no
C20 C16 C17 C18 0.1(10) . . . . no
C8 C16 C20 C19 -174.7(6) . . . . no
C8 C16 C17 C18 177.3(5) . . . . no
C17 C16 C20 C19 2.5(8) . . . . no
C16 C17 C18 N4 -1.6(10) . . . . no
N4 C19 C20 C16 -4.1(10) . . . . no
N7 C21 C22 C23 2.3(9) . . . . no
C21 C22 C23 C24 -2.9(9) . . . . no
C22 C23 C24 C25 1.5(9) . . . . no
C23 C24 C25 C26 -179.3(5) . . . . no
C23 C24 C25 N7 0.7(9) . . . . no
C24 C25 C26 C27 0.3(9) . . . . no
N7 C25 C26 N6 0.2(6) . . . . no
N7 C25 C26 C27 -179.7(5) . . . . no
C24 C25 C26 N6 -179.8(5) . . . . no
N6 C26 C27 C28 0.1(8) . . . . no
C25 C26 C27 C28 180.0(7) . . . . no
C26 C27 C28 C29 -1.7(8) . . . . no
C26 C27 C28 C36 176.7(5) . . . . no
C29 C28 C36 C37 -37.5(8) . . . . no
C27 C28 C29 C30 2.8(8) . . . . no
C36 C28 C29 C30 -175.7(5) . . . . no
C29 C28 C36 C40 137.7(6) . . . . no
C27 C28 C36 C40 -40.7(8) . . . . no
C27 C28 C36 C37 144.1(6) . . . . no
C28 C29 C30 C31 177.9(5) . . . . no
C28 C29 C30 N6 -2.4(8) . . . . no
N6 C30 C31 N5 0.9(7) . . . . no
N6 C30 C31 C32 -178.4(5) . . . . no
C29 C30 C31 N5 -179.4(5) . . . . no
C29 C30 C31 C32 1.3(9) . . . . no
C30 C31 C32 C33 178.5(5) . . . . no
N5 C31 C32 C33 -0.7(8) . . . . no
C31 C32 C33 C34 1.0(8) . . . . no
C32 C33 C34 C35 -0.4(8) . . . . no
C33 C34 C35 N5 -0.6(8) . . . . no
C28 C36 C37 C38 175.6(5) . . . . no
C37 C36 C40 C39 1.7(9) . . . . no
C28 C36 C40 C39 -173.7(6) . . . . no
C40 C36 C37 C38 0.2(9) . . . . no
C36 C37 C38 N8 -2.5(10) . . . . no
N8 C39 C40 C36 -1.6(9) . . . . no
