#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:07:59 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179232 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/52/4315257.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_4315257
loop_
_publ_author_name
'Ismail Hijazi'
'Thierry Roisnel'
'Marc Fourmigué'
'Jean Weiss'
'Bernard Boitrel'
_publ_section_title
;
 Coordination Studies of Bis-Strapped-Hanging-Carboxylate Porphyrins.
 X-ray Characterization of a Five-Coordinate Iron(II) Complex with a
 Built-in Axial Base
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3098
_journal_page_last               3100
_journal_paper_doi               10.1021/ic1001072
_journal_volume                  49
_journal_year                    2010
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C89 H68 Fe N10 O8, C6 H6'
_chemical_formula_sum            'C95 H74 Fe N10 O8'
_chemical_formula_weight         1539.49
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2009-10-02T16:22:57-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 111.745(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   58.753(14)
_cell_length_b                   12.399(3)
_cell_length_c                   23.190(6)
_cell_measurement_reflns_used    6710
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.3
_cell_measurement_theta_min      2.27
_cell_measurement_wavelength     0.71073
_cell_volume                     15691(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_unetI/netI     0.0776
_diffrn_reflns_limit_h_max       75
_diffrn_reflns_limit_h_min       -75
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            68315
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         27.6
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    0.259
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6432
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_platon_squeeze_details
;
;
_refine_diff_density_max         1.617
_refine_diff_density_min         -1.024
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     973
_refine_ls_number_reflns         17723
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1625
_refine_ls_R_factor_gt           0.1239
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1030P)²+195.5199P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2823
_refine_ls_wR_factor_ref         0.3037
_reflns_number_gt                12032
_reflns_number_total             17723
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1001072_si_001.cif
_cod_data_source_block           sq
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4315257
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.625622(14) 0.02374(5) 0.10925(3) 0.02373(19) Uani 1 1 d . . .
N1 N 0.64489(9) -0.0219(4) 0.0549(2) 0.0349(11) Uani 1 1 d . . .
N2 N 0.60170(9) -0.1055(3) 0.0748(2) 0.0293(10) Uani 1 1 d . . .
N3 N 0.59956(8) 0.0935(3) 0.13843(18) 0.0256(9) Uani 1 1 d . . .
N4 N 0.64290(9) 0.1738(3) 0.12143(19) 0.0273(9) Uani 1 1 d . . .
C1 C 0.66430(12) 0.0316(4) 0.0472(3) 0.0388(15) Uani 1 1 d . . .
C2 C 0.67520(14) -0.0361(5) 0.0144(3) 0.0476(17) Uani 1 1 d . . .
H2 H 0.6885 -0.0177 0.0026 0.057 Uiso 1 1 calc R . .
C3 C 0.66294(13) -0.1312(5) 0.0034(3) 0.0469(17) Uani 1 1 d . . .
H3 H 0.6665 -0.1926 -0.0164 0.056 Uiso 1 1 calc R . .
C4 C 0.64344(12) -0.1219(4) 0.0275(3) 0.0367(14) Uani 1 1 d . . .
C5 C 0.62477(13) -0.1994(4) 0.0199(3) 0.0398(15) Uani 1 1 d . . .
C6 C 0.60453(11) -0.1879(4) 0.0378(2) 0.0319(12) Uani 1 1 d . . .
C7 C 0.58371(11) -0.2604(4) 0.0215(3) 0.0348(13) Uani 1 1 d . . .
H7 H 0.5814 -0.3244 -0.0026 0.042 Uiso 1 1 calc R . .
C8 C 0.56815(11) -0.2202(4) 0.0470(3) 0.0331(12) Uani 1 1 d . . .
H8 H 0.5527 -0.2496 0.043 0.04 Uiso 1 1 calc R . .
C9 C 0.57944(11) -0.1241(4) 0.0814(2) 0.0302(12) Uani 1 1 d . . .
C10 C 0.56946(10) -0.0585(4) 0.1156(2) 0.0261(11) Uani 1 1 d . . .
C11 C 0.57918(9) 0.0412(4) 0.1423(2) 0.0260(11) Uani 1 1 d . . .
C12 C 0.56837(10) 0.1093(4) 0.1760(2) 0.0298(11) Uani 1 1 d . . .
H12 H 0.5547 0.092 0.1866 0.036 Uiso 1 1 calc R . .
C13 C 0.58125(10) 0.2014(4) 0.1893(2) 0.0299(12) Uani 1 1 d . . .
H13 H 0.5782 0.2616 0.2107 0.036 Uiso 1 1 calc R . .
C14 C 0.60067(10) 0.1925(4) 0.1655(2) 0.0280(11) Uani 1 1 d . . .
C15 C 0.61745(11) 0.2747(4) 0.1671(2) 0.0301(12) Uani 1 1 d . . .
C16 C 0.63686(11) 0.2666(4) 0.1456(2) 0.0300(12) Uani 1 1 d . . .
C17 C 0.65260(14) 0.3544(4) 0.1420(3) 0.0457(17) Uani 1 1 d . . .
H17 H 0.6523 0.4259 0.1564 0.055 Uiso 1 1 calc R . .
C18 C 0.66764(14) 0.3167(5) 0.1147(3) 0.0475(18) Uani 1 1 d . . .
H18 H 0.68 0.3562 0.1065 0.057 Uiso 1 1 calc R . .
C19 C 0.66131(12) 0.2037(4) 0.1003(3) 0.0354(13) Uani 1 1 d . . .
C20 C 0.67147(12) 0.1378(4) 0.0668(3) 0.0363(14) Uani 1 1 d . . .
C21 C 0.68859(14) 0.1923(5) 0.0403(3) 0.0499(18) Uani 1 1 d . . .
C22 C 0.67850(17) 0.2348(6) -0.0188(3) 0.069(3) Uani 1 1 d . . .
H22 H 0.6615 0.2239 -0.0418 0.083 Uiso 1 1 calc R . .
C23 C 0.6921(2) 0.2927(8) -0.0460(4) 0.102(4) Uani 1 1 d . . .
H23 H 0.6844 0.32 -0.0869 0.122 Uiso 1 1 calc R . .
C24 C 0.7162(3) 0.3102(11) -0.0142(6) 0.126(6) Uani 1 1 d . . .
H24 H 0.7255 0.3511 -0.0325 0.152 Uiso 1 1 calc R . .
C25 C 0.7273(2) 0.2689(8) 0.0441(6) 0.103(4) Uani 1 1 d . . .
H25 H 0.7443 0.2794 0.066 0.123 Uiso 1 1 calc R . .
C26 C 0.71330(17) 0.2104(6) 0.0723(5) 0.070(2) Uani 1 1 d . B .
N5 N 0.72398(14) 0.1686(6) 0.1325(4) 0.082(2) Uani 1 1 d D . .
H5 H 0.7146 0.1516 0.1531 0.098 Uiso 1 1 calc R A 1
C27A C 0.7487(3) 0.1536(11) 0.1597(8) 0.070(8) Uani 0.5 1 d PD B 1
O1A O 0.7632(2) 0.1957(10) 0.1387(7) 0.065(4) Uani 0.5 1 d P B 1
C28A C 0.7537(2) 0.0943(12) 0.2140(6) 0.091(3) Uani 0.5 1 d PG B 1
C29A C 0.74013(18) 0.0905(12) 0.2520(7) 0.091(3) Uani 0.5 1 d PG B 1
H29A H 0.7252 0.1298 0.2411 0.109 Uiso 0.5 1 calc PR B 1
C30A C 0.7484(2) 0.0293(12) 0.3061(6) 0.091(3) Uani 0.5 1 d PGD B 1
C31A C 0.77018(19) -0.0282(11) 0.3221(6) 0.091(3) Uani 0.5 1 d PG B 1
H31A H 0.7758 -0.07 0.359 0.109 Uiso 0.5 1 calc PR B 1
C32A C 0.78371(18) -0.0244(11) 0.2840(6) 0.091(3) Uani 0.5 1 d PG B 1
H32A H 0.7986 -0.0636 0.2949 0.109 Uiso 0.5 1 calc PR B 1
C33A C 0.7754(2) 0.0369(12) 0.2300(6) 0.091(3) Uani 0.5 1 d PG B 1
H33A H 0.7847 0.0394 0.2039 0.109 Uiso 0.5 1 calc PR B 1
C27B C 0.7456(3) 0.1916(18) 0.1821(16) 0.172(19) Uani 0.5 1 d PD B 2
O1B O 0.7611(4) 0.254(2) 0.1816(12) 0.242(19) Uani 0.5 1 d P B 2
C28B C 0.7558(2) 0.1304(11) 0.2472(5) 0.132(5) Uani 0.5 1 d PG B 2
C29B C 0.73880(18) 0.0878(11) 0.2697(6) 0.132(5) Uani 0.5 1 d PG B 2
H29B H 0.7218 0.0914 0.2453 0.159 Uiso 0.5 1 calc PR B 2
C30B C 0.7467(2) 0.0400(11) 0.3281(6) 0.132(5) Uani 0.5 1 d PGD B 2
C31B C 0.7716(2) 0.0347(11) 0.3639(5) 0.132(5) Uani 0.5 1 d PG B 2
H31B H 0.777 0.002 0.4037 0.159 Uiso 0.5 1 calc PR B 2
C32B C 0.78857(18) 0.0773(10) 0.3414(6) 0.132(5) Uani 0.5 1 d PG B 2
H32B H 0.8056 0.0737 0.3658 0.159 Uiso 0.5 1 calc PR B 2
C33B C 0.7807(2) 0.1252(11) 0.2830(5) 0.132(5) Uani 0.5 1 d PG B 2
H33B H 0.7923 0.1543 0.2676 0.159 Uiso 0.5 1 calc PR B 2
C34 C 0.7275(3) -0.0283(10) 0.3393(6) 0.169(8) Uani 1 1 d D . .
H34A H 0.7181 -0.0883 0.313 0.202 Uiso 1 1 calc R B 1
H34B H 0.7368 -0.0568 0.3814 0.202 Uiso 1 1 calc R B 1
C35 C 0.61160(11) 0.3864(4) 0.1832(2) 0.0316(12) Uani 1 1 d . . .
C36 C 0.58960(14) 0.4338(5) 0.1435(3) 0.055(2) Uani 1 1 d . . .
H36 H 0.5789 0.393 0.1097 0.066 Uiso 1 1 calc R . .
C37 C 0.58316(16) 0.5386(6) 0.1524(3) 0.074(3) Uani 1 1 d . . .
H37 H 0.5683 0.5696 0.1253 0.089 Uiso 1 1 calc R . .
C38 C 0.59913(15) 0.5965(6) 0.2020(3) 0.070(3) Uani 1 1 d . . .
H38 H 0.5953 0.6693 0.2075 0.084 Uiso 1 1 calc R . .
C39 C 0.62037(12) 0.5516(5) 0.2435(3) 0.0427(16) Uani 1 1 d . . .
H39 H 0.6306 0.5922 0.278 0.051 Uiso 1 1 calc R . .
C40 C 0.62668(10) 0.4458(4) 0.2344(2) 0.0252(11) Uani 1 1 d . . .
N6 N 0.64798(7) 0.3956(3) 0.27705(18) 0.0213(8) Uani 1 1 d . . .
H6 H 0.6481 0.3247 0.2785 0.026 Uiso 1 1 calc R . .
C41 C 0.66801(10) 0.4466(4) 0.3154(4) 0.0469(18) Uani 1 1 d D . .
O2 O 0.67091(8) 0.5444(3) 0.3160(3) 0.077(2) Uani 1 1 d . . .
C42B C 0.6897(2) 0.3783(11) 0.3462(8) 0.0606(18) Uani 0.5 1 d PD B 3
C43B C 0.6944(3) 0.2810(15) 0.3609(9) 0.0606(18) Uani 0.5 1 d P B 3
H43B H 0.6805 0.2354 0.3435 0.073 Uiso 0.5 1 calc PR B 3
C44B C 0.7150(3) 0.2264(13) 0.3965(9) 0.0606(18) Uani 0.5 1 d P B 3
C45B C 0.7348(3) 0.2787(12) 0.3977(8) 0.0606(18) Uani 0.5 1 d P B 3
H45B H 0.7498 0.2399 0.4102 0.073 Uiso 0.5 1 calc PR B 3
C46B C 0.7351(3) 0.3864(11) 0.3819(8) 0.0606(18) Uani 0.5 1 d P B 3
H46B H 0.7501 0.4241 0.39 0.073 Uiso 0.5 1 calc PR B 3
C47B C 0.7119(3) 0.4380(12) 0.3529(8) 0.0606(18) Uani 0.5 1 d P B 3
H47B H 0.711 0.5101 0.3383 0.073 Uiso 0.5 1 calc PR B 3
C42A C 0.68371(19) 0.3712(8) 0.3699(5) 0.072(2) Uani 0.5 1 d PGD B 4
C43A C 0.6911(2) 0.2730(9) 0.3540(4) 0.072(2) Uani 0.5 1 d PG B 4
H43A H 0.6849 0.2496 0.312 0.087 Uiso 0.5 1 calc PR B 4
C44A C 0.7077(2) 0.2088(7) 0.3995(5) 0.072(2) Uani 0.5 1 d PG B 4
C45A C 0.71676(16) 0.2429(6) 0.4610(5) 0.072(2) Uani 0.5 1 d PG B 4
H45A H 0.728 0.199 0.4921 0.087 Uiso 0.5 1 calc PR B 4
C46A C 0.70931(17) 0.3412(7) 0.4769(4) 0.072(2) Uani 0.5 1 d PG B 4
H46A H 0.7155 0.3645 0.5189 0.087 Uiso 0.5 1 calc PR B 4
C47A C 0.69279(17) 0.4054(6) 0.4313(5) 0.072(2) Uani 0.5 1 d PG B 4
H47A H 0.6877 0.4725 0.4422 0.087 Uiso 0.5 1 calc PR B 4
C48 C 0.7225(5) 0.1227(12) 0.4012(8) 0.289(17) Uani 1 1 d . . .
H48A H 0.7183 0.0881 0.4344 0.347 Uiso 1 1 calc R B 3
H48B H 0.7406 0.1228 0.4151 0.347 Uiso 1 1 calc R B 3
N7 N 0.71223(15) 0.0502(6) 0.3421(4) 0.088(3) Uani 1 1 d . B .
N8 N 0.64906(9) -0.0672(3) 0.1892(2) 0.0307(10) Uani 1 1 d . B .
C49 C 0.6932(2) 0.0052(11) 0.3581(4) 0.138(7) Uani 1 1 d D . .
H49A H 0.6831 0.0632 0.3659 0.165 Uiso 1 1 calc R B .
H49B H 0.7002 -0.0389 0.3962 0.165 Uiso 1 1 calc R . .
C50 C 0.67599(18) -0.0720(8) 0.2985(4) 0.081(3) Uani 1 1 d D B .
C51 C 0.66264(14) -0.0195(6) 0.2425(3) 0.062(2) Uani 1 1 d . . .
H51 H 0.6634 0.0571 0.2425 0.075 Uiso 1 1 calc R B .
C52 C 0.64901(14) -0.1754(5) 0.1865(3) 0.0485(18) Uani 1 1 d . . .
H52 H 0.639 -0.2075 0.1483 0.058 Uiso 1 1 calc R B .
C53 C 0.66166(17) -0.2418(7) 0.2323(4) 0.067(3) Uani 1 1 d . B .
H53 H 0.6608 -0.318 0.2276 0.08 Uiso 1 1 calc R . .
C54 C 0.6767(2) -0.1906(10) 0.2893(7) 0.115(5) Uani 1 1 d . . .
H54 H 0.6874 -0.2337 0.3221 0.138 Uiso 1 1 calc R B .
C60 C 0.54601(10) -0.0927(4) 0.1217(3) 0.0305(11) Uani 1 1 d . . .
C61 C 0.52390(10) -0.0359(4) 0.0928(2) 0.0300(11) Uani 1 1 d . . .
C62 C 0.50268(11) -0.0645(5) 0.1028(3) 0.0371(13) Uani 1 1 d . . .
H62 H 0.488 -0.0246 0.0836 0.045 Uiso 1 1 calc R . .
C63 C 0.50311(12) -0.1517(5) 0.1408(3) 0.0468(16) Uani 1 1 d . . .
H63 H 0.4886 -0.1729 0.147 0.056 Uiso 1 1 calc R . .
C64 C 0.52484(12) -0.2079(6) 0.1699(4) 0.063(2) Uani 1 1 d . . .
H64 H 0.5254 -0.2655 0.1974 0.076 Uiso 1 1 calc R . .
C65 C 0.54559(12) -0.1804(6) 0.1591(4) 0.0540(19) Uani 1 1 d . . .
H65 H 0.56 -0.2221 0.1776 0.065 Uiso 1 1 calc R . .
N9 N 0.52447(8) 0.0512(4) 0.0546(2) 0.0315(10) Uani 1 1 d . . .
H9 H 0.533 0.0414 0.0308 0.038 Uiso 1 1 calc R . .
C66 C 0.51333(11) 0.1496(5) 0.0502(3) 0.0376(13) Uani 1 1 d . . .
O3 O 0.49681(9) 0.1671(4) 0.0698(3) 0.0589(13) Uani 1 1 d . . .
C67 C 0.52336(11) 0.2357(4) 0.0211(3) 0.0357(13) Uani 1 1 d . . .
C68 C 0.54653(11) 0.2300(4) 0.0175(2) 0.0314(12) Uani 1 1 d . . .
H68 H 0.5566 0.1695 0.0354 0.038 Uiso 1 1 calc R . .
C69 C 0.55567(11) 0.3089(4) -0.0111(2) 0.0336(13) Uani 1 1 d . . .
C70 C 0.54084(13) 0.3996(5) -0.0352(3) 0.0445(16) Uani 1 1 d . . .
H70 H 0.5465 0.4554 -0.0547 0.053 Uiso 1 1 calc R . .
C71 C 0.51775(14) 0.4078(5) -0.0305(3) 0.0530(18) Uani 1 1 d . . .
H71 H 0.5081 0.4702 -0.0463 0.064 Uiso 1 1 calc R . .
C72 C 0.50872(13) 0.3267(5) -0.0034(3) 0.0480(16) Uani 1 1 d . . .
H72 H 0.4929 0.3327 -0.0016 0.058 Uiso 1 1 calc R . .
C73 C 0.58085(11) 0.2962(4) -0.0151(2) 0.0334(13) Uani 1 1 d . . .
H73A H 0.5916 0.2564 0.022 0.04 Uiso 1 1 calc R . .
H73B H 0.588 0.3687 -0.0141 0.04 Uiso 1 1 calc R . .
C74 C 0.62603(12) -0.3003(4) -0.0154(3) 0.0395(15) Uani 1 1 d . . .
C75 C 0.62128(12) -0.2934(4) -0.0789(3) 0.0399(15) Uani 1 1 d . . .
C76 C 0.62390(13) -0.3852(4) -0.1113(3) 0.0423(16) Uani 1 1 d . . .
H76 H 0.6207 -0.3807 -0.1545 0.051 Uiso 1 1 calc R . .
C77 C 0.63103(14) -0.4817(5) -0.0806(3) 0.0491(18) Uani 1 1 d . . .
H77 H 0.6329 -0.5433 -0.1029 0.059 Uiso 1 1 calc R . .
C78 C 0.63560(14) -0.4904(5) -0.0177(3) 0.0491(18) Uani 1 1 d . . .
H78 H 0.6406 -0.5573 0.0032 0.059 Uiso 1 1 calc R . .
C79 C 0.63271(13) -0.3997(4) 0.0145(3) 0.0438(16) Uani 1 1 d . . .
H79 H 0.6353 -0.4055 0.0574 0.053 Uiso 1 1 calc R . .
N10 N 0.61401(11) -0.1925(4) -0.1083(2) 0.0412(13) Uani 1 1 d . . .
H10 H 0.6024 -0.1579 -0.1003 0.049 Uiso 1 1 calc R . .
C80 C 0.62307(9) -0.1432(4) -0.1477(2) 0.0256(11) Uani 1 1 d . . .
O4 O 0.63407(7) -0.1912(3) -0.17520(16) 0.0309(8) Uani 1 1 d . . .
C81 C 0.61807(9) -0.0247(4) -0.1557(2) 0.0260(11) Uani 1 1 d . . .
C82 C 0.61567(11) 0.0415(4) -0.1091(2) 0.0299(12) Uani 1 1 d . . .
H82 H 0.6171 0.0105 -0.0705 0.036 Uiso 1 1 calc R . .
C83 C 0.61120(10) 0.1514(4) -0.1186(2) 0.0278(11) Uani 1 1 d . . .
C84 C 0.60978(10) 0.1959(4) -0.1745(2) 0.0304(12) Uani 1 1 d . . .
H84 H 0.6071 0.2712 -0.1814 0.037 Uiso 1 1 calc R . .
C85 C 0.61224(11) 0.1309(5) -0.2207(2) 0.0340(13) Uani 1 1 d . . .
H85 H 0.6111 0.1623 -0.259 0.041 Uiso 1 1 calc R . .
C86 C 0.61636(10) 0.0204(5) -0.2116(2) 0.0299(11) Uani 1 1 d . . .
H86 H 0.618 -0.0233 -0.2435 0.036 Uiso 1 1 calc R . .
C87 C 0.60798(11) 0.2206(4) -0.0680(2) 0.0323(13) Uani 1 1 d . . .
H87A H 0.6152 0.2924 -0.0686 0.039 Uiso 1 1 calc R . .
H87B H 0.6173 0.1872 -0.0273 0.039 Uiso 1 1 calc R . .
C88 C 0.58065(11) 0.2362(4) -0.0740(2) 0.0307(12) Uani 1 1 d . C .
C89 C 0.56608(11) 0.3041(5) -0.1297(2) 0.0369(13) Uani 1 1 d . . .
O5 O 0.54378(10) 0.2964(5) -0.1572(2) 0.0750(19) Uani 1 1 d . . .
O6 O 0.57906(8) 0.3804(3) -0.14148(19) 0.0396(10) Uani 1 1 d . . .
C90 C 0.5673(2) 0.4533(8) -0.1899(5) 0.087(3) Uani 1 1 d . . .
H90A H 0.5524 0.419 -0.2201 0.105 Uiso 1 1 calc R . .
H90B H 0.5784 0.4713 -0.2118 0.105 Uiso 1 1 calc R . .
C91 C 0.5602(3) 0.5553(10) -0.1651(7) 0.144(6) Uani 1 1 d . . .
H91A H 0.5518 0.6042 -0.1997 0.216 Uiso 1 1 calc R . .
H91B H 0.575 0.5905 -0.1363 0.216 Uiso 1 1 calc R . .
H91C H 0.5492 0.5375 -0.1434 0.216 Uiso 1 1 calc R . .
C92 C 0.56999(14) 0.1218(5) -0.0770(3) 0.0473(17) Uani 1 1 d . . .
O7 O 0.57340(13) 0.0674(4) -0.0325(3) 0.078(2) Uani 1 1 d . C .
O8A O 0.55815(10) 0.0871(4) -0.1345(3) 0.0678(17) Uani 0.5 1 d P C 5
C93A C 0.5545(3) -0.0354(16) -0.1304(10) 0.077(5) Uani 0.5 1 d PD C 5
H93A H 0.5409 -0.0517 -0.1161 0.093 Uiso 0.5 1 calc PR C 5
H93B H 0.5697 -0.071 -0.1024 0.093 Uiso 0.5 1 calc PR C 5
C94A C 0.5480(3) -0.0697(12) -0.1997(9) 0.077(5) Uani 0.5 1 d PD C 5
H94A H 0.5456 -0.148 -0.2035 0.116 Uiso 0.5 1 calc PR C 5
H94B H 0.5615 -0.0494 -0.2129 0.116 Uiso 0.5 1 calc PR C 5
H94C H 0.533 -0.0332 -0.226 0.116 Uiso 0.5 1 calc PR C 5
O8B O 0.55815(10) 0.0871(4) -0.1345(3) 0.0678(17) Uani 0.5 1 d P C 6
C93B C 0.5470(4) -0.016(2) -0.1547(9) 0.085(6) Uani 0.5 1 d PD C 6
H93C H 0.5369 -0.0368 -0.1306 0.102 Uiso 0.5 1 calc PR C 6
H93D H 0.5598 -0.0716 -0.1484 0.102 Uiso 0.5 1 calc PR C 6
C94B C 0.5307(3) -0.0068(16) -0.2253(8) 0.085(6) Uani 0.5 1 d PD C 6
H94D H 0.5232 -0.0769 -0.2406 0.127 Uiso 0.5 1 calc PR C 6
H94E H 0.5408 0.0154 -0.2485 0.127 Uiso 0.5 1 calc PR C 6
H94F H 0.5178 0.047 -0.2309 0.127 Uiso 0.5 1 calc PR C 6
C100 C 0.76818(19) 0.3934(12) 0.3723(6) 0.098(3) Uani 0.5 1 d PG D 7
H100 H 0.7842 0.3732 0.399 0.118 Uiso 0.5 1 calc PR D 7
C101 C 0.7544(2) 0.4625(12) 0.3937(5) 0.098(3) Uani 0.5 1 d PG D 7
H101 H 0.761 0.4895 0.4349 0.118 Uiso 0.5 1 calc PR D 7
C102 C 0.7309(2) 0.4921(11) 0.3547(6) 0.098(3) Uani 0.5 1 d PG D 7
H102 H 0.7215 0.5393 0.3692 0.118 Uiso 0.5 1 calc PR D 7
C103 C 0.72122(19) 0.4526(11) 0.2943(6) 0.098(3) Uani 0.5 1 d PG D 7
H103 H 0.7052 0.4729 0.2676 0.118 Uiso 0.5 1 calc PR D 7
C104 C 0.7350(2) 0.3836(12) 0.2730(5) 0.098(3) Uani 0.5 1 d PG D 7
H104 H 0.7284 0.3566 0.2317 0.118 Uiso 0.5 1 calc PR D 7
C105 C 0.7585(2) 0.3540(11) 0.3120(6) 0.098(3) Uani 0.5 1 d PG D 7
H105 H 0.7679 0.3068 0.2974 0.118 Uiso 0.5 1 calc PR D 7
C110 C 0.7768(3) 0.2885(17) 0.4358(10) 0.141(5) Uani 0.5 1 d PG E 8
H110 H 0.7664 0.3269 0.4516 0.169 Uiso 0.5 1 calc PR E 8
C111 C 0.7792(3) 0.3221(14) 0.3811(10) 0.141(5) Uani 0.5 1 d PG E 8
H111 H 0.7704 0.3835 0.3596 0.169 Uiso 0.5 1 calc PR E 8
C112 C 0.7944(4) 0.2659(18) 0.3579(8) 0.141(5) Uani 0.5 1 d PG E 8
H112 H 0.796 0.2889 0.3205 0.169 Uiso 0.5 1 calc PR E 8
C113 C 0.8072(3) 0.1761(17) 0.3893(10) 0.141(5) Uani 0.5 1 d PG E 8
H113 H 0.8176 0.1377 0.3735 0.169 Uiso 0.5 1 calc PR E 8
C114 C 0.8048(3) 0.1425(14) 0.4440(10) 0.141(5) Uani 0.5 1 d PG E 8
H114 H 0.8136 0.0811 0.4655 0.169 Uiso 0.5 1 calc PR E 8
C115 C 0.7896(4) 0.1987(18) 0.4672(8) 0.141(5) Uani 0.5 1 d PG E 8
H115 H 0.7879 0.1757 0.5046 0.169 Uiso 0.5 1 calc PR E 8
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N3 162.06(19) . . ?
N1 Fe1 N2 89.97(17) . . ?
N3 Fe1 N2 88.35(17) . . ?
N1 Fe1 N4 88.72(16) . . ?
N3 Fe1 N4 88.00(17) . . ?
N2 Fe1 N4 164.03(18) . . ?
N1 Fe1 N8 93.54(18) . . ?
N3 Fe1 N8 104.39(16) . . ?
N2 Fe1 N8 93.00(18) . . ?
N4 Fe1 N8 102.97(18) . . ?
C4 N1 C1 106.5(4) . . ?
C4 N1 Fe1 124.9(3) . . ?
C1 N1 Fe1 127.7(3) . . ?
C6 N2 C9 106.3(4) . . ?
C6 N2 Fe1 125.9(4) . . ?
C9 N2 Fe1 127.8(3) . . ?
C14 N3 C11 106.5(4) . . ?
C14 N3 Fe1 127.3(4) . . ?
C11 N3 Fe1 125.6(3) . . ?
C16 N4 C19 105.7(4) . . ?
C16 N4 Fe1 127.7(4) . . ?
C19 N4 Fe1 126.2(3) . . ?
N1 C1 C20 124.7(5) . . ?
N1 C1 C2 109.8(5) . . ?
C20 C1 C2 125.5(5) . . ?
C3 C2 C1 107.4(5) . . ?
C3 C2 H2 126.3 . . ?
C1 C2 H2 126.3 . . ?
C2 C3 C4 107.3(5) . . ?
C2 C3 H3 126.3 . . ?
C4 C3 H3 126.3 . . ?
N1 C4 C5 125.4(5) . . ?
N1 C4 C3 108.9(5) . . ?
C5 C4 C3 125.5(5) . . ?
C6 C5 C4 126.4(5) . . ?
C6 C5 C74 117.5(5) . . ?
C4 C5 C74 116.0(5) . . ?
N2 C6 C5 124.6(5) . . ?
N2 C6 C7 109.6(5) . . ?
C5 C6 C7 125.7(5) . . ?
C8 C7 C6 107.3(5) . . ?
C8 C7 H7 126.3 . . ?
C6 C7 H7 126.3 . . ?
C7 C8 C9 107.3(5) . . ?
C7 C8 H8 126.3 . . ?
C9 C8 H8 126.3 . . ?
N2 C9 C10 124.9(5) . . ?
N2 C9 C8 109.4(5) . . ?
C10 C9 C8 125.7(5) . . ?
C11 C10 C9 124.8(5) . . ?
C11 C10 C60 116.4(5) . . ?
C9 C10 C60 118.7(5) . . ?
N3 C11 C10 126.8(5) . . ?
N3 C11 C12 108.8(4) . . ?
C10 C11 C12 124.3(5) . . ?
C13 C12 C11 107.4(5) . . ?
C13 C12 H12 126.3 . . ?
C11 C12 H12 126.3 . . ?
C12 C13 C14 107.7(5) . . ?
C12 C13 H13 126.1 . . ?
C14 C13 H13 126.1 . . ?
N3 C14 C15 125.1(5) . . ?
N3 C14 C13 109.5(5) . . ?
C15 C14 C13 125.4(5) . . ?
C16 C15 C14 126.2(5) . . ?
C16 C15 C35 116.3(5) . . ?
C14 C15 C35 116.7(5) . . ?
N4 C16 C15 124.5(5) . . ?
N4 C16 C17 109.6(5) . . ?
C15 C16 C17 125.8(5) . . ?
C18 C17 C16 108.1(5) . . ?
C18 C17 H17 126 . . ?
C16 C17 H17 126 . . ?
C17 C18 C19 106.6(5) . . ?
C17 C18 H18 126.7 . . ?
C19 C18 H18 126.7 . . ?
N4 C19 C20 125.8(5) . . ?
N4 C19 C18 109.9(5) . . ?
C20 C19 C18 124.2(5) . . ?
C19 C20 C1 125.8(5) . . ?
C19 C20 C21 116.5(5) . . ?
C1 C20 C21 116.8(5) . . ?
C26 C21 C22 116.7(6) . . ?
C26 C21 C20 125.3(7) . . ?
C22 C21 C20 117.8(7) . . ?
C21 C22 C23 122.8(9) . . ?
C21 C22 H22 118.6 . . ?
C23 C22 H22 118.6 . . ?
C24 C23 C22 120.0(10) . . ?
C24 C23 H23 120 . . ?
C22 C23 H23 120 . . ?
C23 C24 C25 119.8(8) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C26 120.2(10) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C21 C26 N5 117.9(7) . . ?
C21 C26 C25 120.4(10) . . ?
N5 C26 C25 121.6(9) . . ?
C27A N5 C26 121.2(9) . . ?
C27B N5 C26 133.0(12) . . ?
C27A N5 H5 119.4 . . ?
C27B N5 H5 99.5 . . ?
C26 N5 H5 119.4 . . ?
O1A C27A N5 121.9(14) . . ?
O1A C27A C28A 129.3(17) . . ?
N5 C27A C28A 108.6(11) . . ?
C29A C28A C33A 120 . . ?
C29A C28A C27A 128.0(8) . . ?
C33A C28A C27A 112.0(8) . . ?
C30A C29A C28A 120 . . ?
C30A C29A H29A 120 . . ?
C28A C29A H29A 120 . . ?
C31A C30A C29A 120 . . ?
C31A C30A C34 112.6(6) . . ?
C29A C30A C34 122.1(7) . . ?
C30A C31A C32A 120 . . ?
C30A C31A H31A 120 . . ?
C32A C31A H31A 120 . . ?
C33A C32A C31A 120 . . ?
C33A C32A H32A 120 . . ?
C31A C32A H32A 120 . . ?
C32A C33A C28A 120 . . ?
C32A C33A H33A 120 . . ?
C28A C33A H33A 120 . . ?
O1B C27B N5 126(3) . . ?
O1B C27B C28B 107.3(15) . . ?
N5 C27B C28B 126.2(14) . . ?
C29B C28B C33B 120 . . ?
C29B C28B C27B 117.9(12) . . ?
C33B C28B C27B 121.9(11) . . ?
C28B C29B C30B 120 . . ?
C28B C29B H29B 120 . . ?
C30B C29B H29B 120 . . ?
C29B C30B C31B 120 . . ?
C29B C30B C34 113.9(9) . . ?
C31B C30B C34 124.0(8) . . ?
C32B C31B C30B 120 . . ?
C32B C31B H31B 120 . . ?
C30B C31B H31B 120 . . ?
C31B C32B C33B 120 . . ?
C31B C32B H32B 120 . . ?
C33B C32B H32B 120 . . ?
C32B C33B C28B 120 . . ?
C32B C33B H33B 120 . . ?
C28B C33B H33B 120 . . ?
N7 C34 C30B 99.1(12) . . ?
N7 C34 C30A 107.7(10) . . ?
N7 C34 H34A 110.2 . . ?
C30B C34 H34A 126.8 . . ?
C30A C34 H34A 110.2 . . ?
N7 C34 H34B 110.2 . . ?
C30B C34 H34B 101.2 . . ?
C30A C34 H34B 110.2 . . ?
H34A C34 H34B 108.5 . . ?
C40 C35 C36 118.4(5) . . ?
C40 C35 C15 124.3(5) . . ?
C36 C35 C15 117.3(5) . . ?
C37 C36 C35 121.8(6) . . ?
C37 C36 H36 119.1 . . ?
C35 C36 H36 119.1 . . ?
C38 C37 C36 118.0(6) . . ?
C38 C37 H37 121 . . ?
C36 C37 H37 121 . . ?
C39 C38 C37 122.0(6) . . ?
C39 C38 H38 119 . . ?
C37 C38 H38 119 . . ?
C38 C39 C40 119.6(5) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 H39 120.2 . . ?
C35 C40 C39 120.1(5) . . ?
C35 C40 N6 118.6(4) . . ?
C39 C40 N6 121.3(5) . . ?
C41 N6 C40 125.8(4) . . ?
C41 N6 H6 117.1 . . ?
C40 N6 H6 117.1 . . ?
O2 C41 N6 124.0(6) . . ?
O2 C41 C42B 118.1(7) . . ?
N6 C41 C42B 116.0(7) . . ?
O2 C41 C42A 122.9(7) . . ?
N6 C41 C42A 111.2(6) . . ?
C43B C42B C47B 111.1(14) . . ?
C43B C42B C41 138.3(14) . . ?
C47B C42B C41 109.8(11) . . ?
C42B C43B C44B 134.2(16) . . ?
C42B C43B H43B 112.9 . . ?
C44B C43B H43B 112.9 . . ?
C45B C44B C48 101.8(19) . . ?
C45B C44B C43B 110.2(15) . . ?
C48 C44B C43B 135.4(16) . . ?
C44B C45B C46B 124.3(15) . . ?
C44B C45B H45B 117.9 . . ?
C46B C45B H45B 117.9 . . ?
C45B C46B C47B 116.9(13) . . ?
C45B C46B H46B 121.6 . . ?
C47B C46B H46B 121.6 . . ?
C46B C47B C42B 118.9(13) . . ?
C46B C47B H47B 120.5 . . ?
C42B C47B H47B 120.5 . . ?
C43A C42A C47A 120 . . ?
C43A C42A C41 117.2(7) . . ?
C47A C42A C41 122.2(7) . . ?
C42A C43A C44A 120 . . ?
C42A C43A H43A 120 . . ?
C44A C43A H43A 120 . . ?
C48 C44A C45A 102.1(10) . . ?
C48 C44A C43A 136.5(10) . . ?
C45A C44A C43A 120 . . ?
C46A C45A C44A 120 . . ?
C46A C45A H45A 120 . . ?
C44A C45A H45A 120 . . ?
C47A C46A C45A 120 . . ?
C47A C46A H46A 120 . . ?
C45A C46A H46A 120 . . ?
C46A C47A C42A 120 . . ?
C46A C47A H47A 120 . . ?
C42A C47A H47A 120 . . ?
C44B C48 N7 117.9(12) . . ?
C44A C48 N7 112.9(12) . . ?
C44B C48 H48A 107.8 . . ?
C44A C48 H48A 91.1 . . ?
N7 C48 H48A 107.8 . . ?
C44B C48 H48B 107.8 . . ?
C44A C48 H48B 127.2 . . ?
N7 C48 H48B 107.8 . . ?
H48A C48 H48B 107.2 . . ?
C34 N7 C49 109.5(9) . . ?
C34 N7 C48 114.3(11) . . ?
C49 N7 C48 94.8(14) . . ?
C51 N8 C52 118.5(6) . . ?
C51 N8 Fe1 122.2(4) . . ?
C52 N8 Fe1 119.2(5) . . ?
N7 C49 C50 107.6(8) . . ?
N7 C49 H49A 110.2 . . ?
C50 C49 H49A 110.2 . . ?
N7 C49 H49B 110.2 . . ?
C50 C49 H49B 110.2 . . ?
H49A C49 H49B 108.5 . . ?
C51 C50 C54 111.2(9) . . ?
C51 C50 C49 117.2(8) . . ?
C54 C50 C49 129.9(8) . . ?
N8 C51 C50 126.0(8) . . ?
N8 C51 H51 117 . . ?
C50 C51 H51 117 . . ?
C53 C52 N8 126.1(8) . . ?
C53 C52 H52 117 . . ?
N8 C52 H52 117 . . ?
C52 C53 C54 115.6(8) . . ?
C52 C53 H53 122.2 . . ?
C54 C53 H53 122.2 . . ?
C53 C54 C50 121.9(8) . . ?
C53 C54 H54 119.1 . . ?
C50 C54 H54 119.1 . . ?
C65 C60 C61 117.3(5) . . ?
C65 C60 C10 120.5(5) . . ?
C61 C60 C10 122.1(5) . . ?
C62 C61 N9 122.1(5) . . ?
C62 C61 C60 121.1(5) . . ?
N9 C61 C60 116.8(5) . . ?
C63 C62 C61 119.7(5) . . ?
C63 C62 H62 120.1 . . ?
C61 C62 H62 120.1 . . ?
C64 C63 C62 119.7(6) . . ?
C64 C63 H63 120.2 . . ?
C62 C63 H63 120.2 . . ?
C65 C64 C63 120.3(6) . . ?
C65 C64 H64 119.9 . . ?
C63 C64 H64 119.9 . . ?
C64 C65 C60 121.8(6) . . ?
C64 C65 H65 119.1 . . ?
C60 C65 H65 119.1 . . ?
C66 N9 C61 127.6(5) . . ?
C66 N9 H9 116.2 . . ?
C61 N9 H9 116.2 . . ?
O3 C66 N9 123.2(6) . . ?
O3 C66 C67 122.4(5) . . ?
N9 C66 C67 114.4(5) . . ?
C68 C67 C72 118.7(6) . . ?
C68 C67 C66 123.2(5) . . ?
C72 C67 C66 118.1(6) . . ?
C69 C68 C67 123.3(5) . . ?
C69 C68 H68 118.4 . . ?
C67 C68 H68 118.4 . . ?
C68 C69 C70 117.3(6) . . ?
C68 C69 C73 120.7(5) . . ?
C70 C69 C73 122.1(5) . . ?
C71 C70 C69 120.1(6) . . ?
C71 C70 H70 119.9 . . ?
C69 C70 H70 119.9 . . ?
C72 C71 C70 121.5(6) . . ?
C72 C71 H71 119.2 . . ?
C70 C71 H71 119.2 . . ?
C71 C72 C67 119.0(6) . . ?
C71 C72 H72 120.5 . . ?
C67 C72 H72 120.5 . . ?
C69 C73 C88 114.3(5) . . ?
C69 C73 H73A 108.7 . . ?
C88 C73 H73A 108.7 . . ?
C69 C73 H73B 108.7 . . ?
C88 C73 H73B 108.7 . . ?
H73A C73 H73B 107.6 . . ?
C75 C74 C79 119.2(5) . . ?
C75 C74 C5 119.3(5) . . ?
C79 C74 C5 121.4(5) . . ?
C74 C75 C76 119.8(6) . . ?
C74 C75 N10 118.0(5) . . ?
C76 C75 N10 122.2(5) . . ?
C77 C76 C75 120.0(5) . . ?
C77 C76 H76 120 . . ?
C75 C76 H76 120 . . ?
C76 C77 C78 121.0(5) . . ?
C76 C77 H77 119.5 . . ?
C78 C77 H77 119.5 . . ?
C77 C78 C79 119.1(6) . . ?
C77 C78 H78 120.5 . . ?
C79 C78 H78 120.5 . . ?
C78 C79 C74 120.8(6) . . ?
C78 C79 H79 119.6 . . ?
C74 C79 H79 119.6 . . ?
C80 N10 C75 126.7(5) . . ?
C80 N10 H10 116.6 . . ?
C75 N10 H10 116.6 . . ?
O4 C80 N10 123.2(5) . . ?
O4 C80 C81 122.1(4) . . ?
N10 C80 C81 114.7(4) . . ?
C86 C81 C82 119.5(5) . . ?
C86 C81 C80 117.3(4) . . ?
C82 C81 C80 123.2(4) . . ?
C83 C82 C81 121.2(5) . . ?
C83 C82 H82 119.4 . . ?
C81 C82 H82 119.4 . . ?
C84 C83 C82 118.8(5) . . ?
C84 C83 C87 121.1(5) . . ?
C82 C83 C87 120.1(4) . . ?
C83 C84 C85 120.2(5) . . ?
C83 C84 H84 119.9 . . ?
C85 C84 H84 119.9 . . ?
C84 C85 C86 121.1(5) . . ?
C84 C85 H85 119.4 . . ?
C86 C85 H85 119.4 . . ?
C81 C86 C85 119.2(5) . . ?
C81 C86 H86 120.4 . . ?
C85 C86 H86 120.4 . . ?
C83 C87 C88 114.6(4) . . ?
C83 C87 H87A 108.6 . . ?
C88 C87 H87A 108.6 . . ?
C83 C87 H87B 108.6 . . ?
C88 C87 H87B 108.6 . . ?
H87A C87 H87B 107.6 . . ?
C89 C88 C92 112.4(5) . . ?
C89 C88 C73 107.6(5) . . ?
C92 C88 C73 110.5(4) . . ?
C89 C88 C87 112.4(4) . . ?
C92 C88 C87 106.0(5) . . ?
C73 C88 C87 107.9(4) . . ?
O5 C89 O6 122.7(6) . . ?
O5 C89 C88 123.8(5) . . ?
O6 C89 C88 113.1(5) . . ?
C89 O6 C90 118.7(6) . . ?
O6 C90 C91 110.9(9) . . ?
O6 C90 H90A 109.5 . . ?
C91 C90 H90A 109.5 . . ?
O6 C90 H90B 109.5 . . ?
C91 C90 H90B 109.5 . . ?
H90A C90 H90B 108 . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
O7 C92 O8A 123.2(6) . . ?
O7 C92 C88 123.3(6) . . ?
O8A C92 C88 113.4(5) . . ?
C92 O8A C93A 106.9(9) . . ?
O8A C93A C94A 101.0(14) . . ?
O8A C93A H93A 111.6 . . ?
C94A C93A H93A 111.6 . . ?
O8A C93A H93B 111.6 . . ?
C94A C93A H93B 111.6 . . ?
H93A C93A H93B 109.4 . . ?
C93A C94A H94A 109.5 . . ?
C93A C94A H94B 109.5 . . ?
H94A C94A H94B 109.5 . . ?
C93A C94A H94C 109.5 . . ?
H94A C94A H94C 109.5 . . ?
H94B C94A H94C 109.5 . . ?
C94B C93B H93C 110.1 . . ?
C94B C93B H93D 110.1 . . ?
H93C C93B H93D 108.5 . . ?
C93B C94B H94D 109.5 . . ?
C93B C94B H94E 109.5 . . ?
H94D C94B H94E 109.5 . . ?
C93B C94B H94F 109.5 . . ?
H94D C94B H94F 109.5 . . ?
H94E C94B H94F 109.5 . . ?
C101 C100 C105 120 . . ?
C101 C100 H100 120 . . ?
C105 C100 H100 120 . . ?
C100 C101 C102 120 . . ?
C100 C101 H101 120 . . ?
C102 C101 H101 120 . . ?
C103 C102 C101 120 . . ?
C103 C102 H102 120 . . ?
C101 C102 H102 120 . . ?
C104 C103 C102 120 . . ?
C104 C103 H103 120 . . ?
C102 C103 H103 120 . . ?
C103 C104 C105 120 . . ?
C103 C104 H104 120 . . ?
C105 C104 H104 120 . . ?
C104 C105 C100 120 . . ?
C104 C105 H105 120 . . ?
C100 C105 H105 120 . . ?
C111 C110 C115 120 . . ?
C111 C110 H110 120 . . ?
C115 C110 H110 120 . . ?
C110 C111 C112 120 . . ?
C110 C111 H111 120 . . ?
C112 C111 H111 120 . . ?
C113 C112 C111 120 . . ?
C113 C112 H112 120 . . ?
C111 C112 H112 120 . . ?
C112 C113 C114 120 . . ?
C112 C113 H113 120 . . ?
C114 C113 H113 120 . . ?
C113 C114 C115 120 . . ?
C113 C114 H114 120 . . ?
C115 C114 H114 120 . . ?
C114 C115 C110 120 . . ?
C114 C115 H115 120 . . ?
C110 C115 H115 120 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.061(4) . ?
Fe1 N3 2.078(4) . ?
Fe1 N2 2.086(4) . ?
Fe1 N4 2.088(4) . ?
Fe1 N8 2.171(4) . ?
N1 C4 1.381(7) . ?
N1 C1 1.386(7) . ?
N2 C6 1.383(6) . ?
N2 C9 1.391(7) . ?
N3 C14 1.370(6) . ?
N3 C11 1.393(7) . ?
N4 C16 1.383(6) . ?
N4 C19 1.393(7) . ?
C1 C20 1.406(7) . ?
C1 C2 1.433(8) . ?
C2 C3 1.356(8) . ?
C2 H2 0.95 . ?
C3 C4 1.454(8) . ?
C3 H3 0.95 . ?
C4 C5 1.419(7) . ?
C5 C6 1.405(8) . ?
C5 C74 1.512(7) . ?
C6 C7 1.451(8) . ?
C7 C8 1.354(8) . ?
C7 H7 0.95 . ?
C8 C9 1.451(7) . ?
C8 H8 0.95 . ?
C9 C10 1.407(7) . ?
C10 C11 1.405(7) . ?
C10 C60 1.498(7) . ?
C11 C12 1.447(7) . ?
C12 C13 1.341(8) . ?
C12 H12 0.95 . ?
C13 C14 1.445(8) . ?
C13 H13 0.95 . ?
C14 C15 1.410(8) . ?
C15 C16 1.406(8) . ?
C15 C35 1.507(7) . ?
C16 C17 1.450(8) . ?
C17 C18 1.347(9) . ?
C17 H17 0.95 . ?
C18 C19 1.457(7) . ?
C18 H18 0.95 . ?
C19 C20 1.404(8) . ?
C20 C21 1.517(7) . ?
C21 C26 1.382(11) . ?
C21 C22 1.381(11) . ?
C22 C23 1.385(9) . ?
C22 H22 0.95 . ?
C23 C24 1.352(16) . ?
C23 H23 0.95 . ?
C24 C25 1.365(17) . ?
C24 H24 0.95 . ?
C25 C26 1.423(11) . ?
C25 H25 0.95 . ?
C26 N5 1.401(12) . ?
N5 C27A 1.366(18) . ?
N5 C27B 1.393(18) . ?
N5 H5 0.88 . ?
C27A O1A 1.242(18) . ?
C27A C28A 1.391(17) . ?
C28A C29A 1.39 . ?
C28A C33A 1.39 . ?
C29A C30A 1.39 . ?
C29A H29A 0.95 . ?
C30A C31A 1.39 . ?
C30A C34 1.820(16) . ?
C31A C32A 1.39 . ?
C31A H31A 0.95 . ?
C32A C33A 1.39 . ?
C32A H32A 0.95 . ?
C33A H33A 0.95 . ?
C27B O1B 1.19(2) . ?
C27B C28B 1.60(3) . ?
C28B C29B 1.39 . ?
C28B C33B 1.39 . ?
C29B C30B 1.39 . ?
C29B H29B 0.95 . ?
C30B C31B 1.39 . ?
C30B C34 1.509(16) . ?
C31B C32B 1.39 . ?
C31B H31B 0.95 . ?
C32B C33B 1.39 . ?
C32B H32B 0.95 . ?
C33B H33B 0.95 . ?
C34 N7 1.341(12) . ?
C34 H34A 0.99 . ?
C34 H34B 0.99 . ?
C35 C40 1.399(7) . ?
C35 C36 1.408(8) . ?
C36 C37 1.391(9) . ?
C36 H36 0.95 . ?
C37 C38 1.384(10) . ?
C37 H37 0.95 . ?
C38 C39 1.380(8) . ?
C38 H38 0.95 . ?
C39 C40 1.400(7) . ?
C39 H39 0.95 . ?
C40 N6 1.419(6) . ?
N6 C41 1.341(7) . ?
N6 H6 0.88 . ?
C41 O2 1.223(7) . ?
C41 C42B 1.475(14) . ?
C41 C42A 1.568(9) . ?
C42B C43B 1.26(2) . ?
C42B C47B 1.46(2) . ?
C43B C44B 1.37(2) . ?
C43B H43B 0.95 . ?
C44B C45B 1.33(2) . ?
C44B C48 1.351(19) . ?
C45B C46B 1.39(2) . ?
C45B H45B 0.95 . ?
C46B C47B 1.43(2) . ?
C46B H46B 0.95 . ?
C47B H47B 0.95 . ?
C42A C43A 1.39 . ?
C42A C47A 1.39 . ?
C43A C44A 1.39 . ?
C43A H43A 0.95 . ?
C44A C48 1.370(18) . ?
C44A C45A 1.39 . ?
C45A C46A 1.39 . ?
C45A H45A 0.95 . ?
C46A C47A 1.39 . ?
C46A H46A 0.95 . ?
C47A H47A 0.95 . ?
C48 N7 1.561(18) . ?
C48 H48A 0.99 . ?
C48 H48B 0.99 . ?
N7 C49 1.416(16) . ?
N8 C51 1.335(9) . ?
N8 C52 1.343(7) . ?
C49 C50 1.678(14) . ?
C49 H49A 0.99 . ?
C49 H49B 0.99 . ?
C50 C51 1.405(10) . ?
C50 C54 1.489(16) . ?
C51 H51 0.95 . ?
C52 C53 1.333(10) . ?
C52 H52 0.95 . ?
C53 C54 1.436(16) . ?
C53 H53 0.95 . ?
C54 H54 0.95 . ?
C60 C65 1.397(8) . ?
C60 C61 1.409(7) . ?
C61 C62 1.395(8) . ?
C61 N9 1.404(7) . ?
C62 C63 1.391(9) . ?
C62 H62 0.95 . ?
C63 C64 1.390(9) . ?
C63 H63 0.95 . ?
C64 C65 1.375(9) . ?
C64 H64 0.95 . ?
C65 H65 0.95 . ?
N9 C66 1.371(7) . ?
N9 H9 0.88 . ?
C66 O3 1.234(8) . ?
C66 C67 1.496(9) . ?
C67 C68 1.396(8) . ?
C67 C72 1.405(8) . ?
C68 C69 1.395(8) . ?
C68 H68 0.95 . ?
C69 C70 1.405(8) . ?
C69 C73 1.524(9) . ?
C70 C71 1.404(10) . ?
C70 H70 0.95 . ?
C71 C72 1.391(10) . ?
C71 H71 0.95 . ?
C72 H72 0.95 . ?
C73 C88 1.552(7) . ?
C73 H73A 0.99 . ?
C73 H73B 0.99 . ?
C74 C75 1.395(8) . ?
C74 C79 1.398(9) . ?
C75 C76 1.404(8) . ?
C75 N10 1.414(8) . ?
C76 C77 1.375(9) . ?
C76 H76 0.95 . ?
C77 C78 1.387(9) . ?
C77 H77 0.95 . ?
C78 C79 1.396(8) . ?
C78 H78 0.95 . ?
C79 H79 0.95 . ?
N10 C80 1.361(6) . ?
N10 H10 0.88 . ?
C80 O4 1.220(6) . ?
C80 C81 1.496(7) . ?
C81 C86 1.381(7) . ?
C81 C82 1.405(7) . ?
C82 C83 1.391(7) . ?
C82 H82 0.95 . ?
C83 C84 1.383(7) . ?
C83 C87 1.520(7) . ?
C84 C85 1.389(8) . ?
C84 H84 0.95 . ?
C85 C86 1.393(8) . ?
C85 H85 0.95 . ?
C86 H86 0.95 . ?
C87 C88 1.571(8) . ?
C87 H87A 0.99 . ?
C87 H87B 0.99 . ?
C88 C89 1.513(8) . ?
C88 C92 1.542(7) . ?
C89 O5 1.230(7) . ?
C89 O6 1.306(7) . ?
O6 C90 1.407(9) . ?
C90 C91 1.511(16) . ?
C90 H90A 0.99 . ?
C90 H90B 0.99 . ?
C91 H91A 0.98 . ?
C91 H91B 0.98 . ?
C91 H91C 0.98 . ?
C92 O7 1.186(8) . ?
C92 O8A 1.325(8) . ?
O8A C93A 1.54(2) . ?
C93A C94A 1.57(2) . ?
C93A H93A 0.99 . ?
C93A H93B 0.99 . ?
C94A H94A 0.98 . ?
C94A H94B 0.98 . ?
C94A H94C 0.98 . ?
C93B C94B 1.56(2) . ?
C93B H93C 0.99 . ?
C93B H93D 0.99 . ?
C94B H94D 0.98 . ?
C94B H94E 0.98 . ?
C94B H94F 0.98 . ?
C100 C101 1.39 . ?
C100 C105 1.39 . ?
C100 H100 0.95 . ?
C101 C102 1.39 . ?
C101 H101 0.95 . ?
C102 C103 1.39 . ?
C102 H102 0.95 . ?
C103 C104 1.39 . ?
C103 H103 0.95 . ?
C104 C105 1.39 . ?
C104 H104 0.95 . ?
C105 H105 0.95 . ?
C110 C111 1.39 . ?
C110 C115 1.39 . ?
C110 H110 0.95 . ?
C111 C112 1.39 . ?
C111 H111 0.95 . ?
C112 C113 1.39 . ?
C112 H112 0.95 . ?
C113 C114 1.39 . ?
C113 H113 0.95 . ?
C114 C115 1.39 . ?
C114 H114 0.95 . ?
C115 H115 0.95 . ?
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
N3 Fe1 N1 C4 -101.5(7) . . . . ?
N2 Fe1 N1 C4 -17.0(5) . . . . ?
N4 Fe1 N1 C4 178.9(5) . . . . ?
N8 Fe1 N1 C4 76.0(5) . . . . ?
N3 Fe1 N1 C1 90.4(8) . . . . ?
N2 Fe1 N1 C1 174.9(5) . . . . ?
N4 Fe1 N1 C1 10.9(5) . . . . ?
N8 Fe1 N1 C1 -92.0(5) . . . . ?
N1 Fe1 N2 C6 8.4(5) . . . . ?
N3 Fe1 N2 C6 170.5(4) . . . . ?
N4 Fe1 N2 C6 93.6(8) . . . . ?
N8 Fe1 N2 C6 -85.2(4) . . . . ?
N1 Fe1 N2 C9 -168.2(4) . . . . ?
N3 Fe1 N2 C9 -6.1(4) . . . . ?
N4 Fe1 N2 C9 -82.9(7) . . . . ?
N8 Fe1 N2 C9 98.2(4) . . . . ?
N1 Fe1 N3 C14 -91.3(7) . . . . ?
N2 Fe1 N3 C14 -176.1(4) . . . . ?
N4 Fe1 N3 C14 -11.7(4) . . . . ?
N8 Fe1 N3 C14 91.2(4) . . . . ?
N1 Fe1 N3 C11 98.7(6) . . . . ?
N2 Fe1 N3 C11 13.8(4) . . . . ?
N4 Fe1 N3 C11 178.3(4) . . . . ?
N8 Fe1 N3 C11 -78.8(4) . . . . ?
N1 Fe1 N4 C16 167.3(4) . . . . ?
N3 Fe1 N4 C16 5.0(4) . . . . ?
N2 Fe1 N4 C16 81.9(7) . . . . ?
N8 Fe1 N4 C16 -99.3(4) . . . . ?
N1 Fe1 N4 C19 -5.1(5) . . . . ?
N3 Fe1 N4 C19 -167.4(5) . . . . ?
N2 Fe1 N4 C19 -90.5(8) . . . . ?
N8 Fe1 N4 C19 88.2(5) . . . . ?
C4 N1 C1 C20 177.8(6) . . . . ?
Fe1 N1 C1 C20 -12.4(9) . . . . ?
C4 N1 C1 C2 0.1(7) . . . . ?
Fe1 N1 C1 C2 169.9(5) . . . . ?
N1 C1 C2 C3 -1.5(8) . . . . ?
C20 C1 C2 C3 -179.2(7) . . . . ?
C1 C2 C3 C4 2.2(8) . . . . ?
C1 N1 C4 C5 -174.1(6) . . . . ?
Fe1 N1 C4 C5 15.7(9) . . . . ?
C1 N1 C4 C3 1.3(7) . . . . ?
Fe1 N1 C4 C3 -168.9(4) . . . . ?
C2 C3 C4 N1 -2.2(8) . . . . ?
C2 C3 C4 C5 173.2(7) . . . . ?
N1 C4 C5 C6 0.8(11) . . . . ?
C3 C4 C5 C6 -173.8(7) . . . . ?
N1 C4 C5 C74 175.9(6) . . . . ?
C3 C4 C5 C74 1.3(10) . . . . ?
C9 N2 C6 C5 -179.9(5) . . . . ?
Fe1 N2 C6 C5 3.0(8) . . . . ?
C9 N2 C6 C7 -0.8(6) . . . . ?
Fe1 N2 C6 C7 -177.9(4) . . . . ?
C4 C5 C6 N2 -10.9(10) . . . . ?
C74 C5 C6 N2 174.1(5) . . . . ?
C4 C5 C6 C7 170.1(6) . . . . ?
C74 C5 C6 C7 -4.9(9) . . . . ?
N2 C6 C7 C8 1.8(6) . . . . ?
C5 C6 C7 C8 -179.1(6) . . . . ?
C6 C7 C8 C9 -2.0(6) . . . . ?
C6 N2 C9 C10 -179.8(5) . . . . ?
Fe1 N2 C9 C10 -2.7(7) . . . . ?
C6 N2 C9 C8 -0.4(6) . . . . ?
Fe1 N2 C9 C8 176.7(3) . . . . ?
C7 C8 C9 N2 1.6(6) . . . . ?
C7 C8 C9 C10 -179.1(5) . . . . ?
N2 C9 C10 C11 7.4(8) . . . . ?
C8 C9 C10 C11 -171.9(5) . . . . ?
N2 C9 C10 C60 -176.2(5) . . . . ?
C8 C9 C10 C60 4.6(8) . . . . ?
C14 N3 C11 C10 173.7(5) . . . . ?
Fe1 N3 C11 C10 -14.5(7) . . . . ?
C14 N3 C11 C12 -3.2(5) . . . . ?
Fe1 N3 C11 C12 168.6(3) . . . . ?
C9 C10 C11 N3 1.9(8) . . . . ?
C60 C10 C11 N3 -174.7(5) . . . . ?
C9 C10 C11 C12 178.3(5) . . . . ?
C60 C10 C11 C12 1.7(7) . . . . ?
N3 C11 C12 C13 2.7(6) . . . . ?
C10 C11 C12 C13 -174.3(5) . . . . ?
C11 C12 C13 C14 -1.1(6) . . . . ?
C11 N3 C14 C15 -174.7(5) . . . . ?
Fe1 N3 C14 C15 13.7(7) . . . . ?
C11 N3 C14 C13 2.5(5) . . . . ?
Fe1 N3 C14 C13 -169.0(3) . . . . ?
C12 C13 C14 N3 -0.9(6) . . . . ?
C12 C13 C14 C15 176.3(5) . . . . ?
N3 C14 C15 C16 -5.1(8) . . . . ?
C13 C14 C15 C16 178.1(5) . . . . ?
N3 C14 C15 C35 164.1(4) . . . . ?
C13 C14 C15 C35 -12.7(7) . . . . ?
C19 N4 C16 C15 174.1(5) . . . . ?
Fe1 N4 C16 C15 0.4(7) . . . . ?
C19 N4 C16 C17 -2.7(6) . . . . ?
Fe1 N4 C16 C17 -176.3(4) . . . . ?
C14 C15 C16 N4 -2.4(8) . . . . ?
C35 C15 C16 N4 -171.6(5) . . . . ?
C14 C15 C16 C17 173.8(5) . . . . ?
C35 C15 C16 C17 4.6(8) . . . . ?
N4 C16 C17 C18 1.4(7) . . . . ?
C15 C16 C17 C18 -175.3(6) . . . . ?
C16 C17 C18 C19 0.4(8) . . . . ?
C16 N4 C19 C20 -173.5(6) . . . . ?
Fe1 N4 C19 C20 0.3(9) . . . . ?
C16 N4 C19 C18 2.9(6) . . . . ?
Fe1 N4 C19 C18 176.7(4) . . . . ?
C17 C18 C19 N4 -2.1(8) . . . . ?
C17 C18 C19 C20 174.4(6) . . . . ?
N4 C19 C20 C1 1.9(11) . . . . ?
C18 C19 C20 C1 -174.0(7) . . . . ?
N4 C19 C20 C21 171.1(6) . . . . ?
C18 C19 C20 C21 -4.8(10) . . . . ?
N1 C1 C20 C19 4.4(11) . . . . ?
C2 C1 C20 C19 -178.3(7) . . . . ?
N1 C1 C20 C21 -164.8(6) . . . . ?
C2 C1 C20 C21 12.6(10) . . . . ?
C19 C20 C21 C26 84.4(9) . . . . ?
C1 C20 C21 C26 -105.4(8) . . . . ?
C19 C20 C21 C22 -90.4(7) . . . . ?
C1 C20 C21 C22 79.8(8) . . . . ?
C26 C21 C22 C23 0.2(12) . . . . ?
C20 C21 C22 C23 175.5(8) . . . . ?
C21 C22 C23 C24 -0.5(15) . . . . ?
C22 C23 C24 C25 1.3(18) . . . . ?
C23 C24 C25 C26 -1.9(19) . . . . ?
C22 C21 C26 N5 179.7(7) . . . . ?
C20 C21 C26 N5 4.9(11) . . . . ?
C22 C21 C26 C25 -0.8(11) . . . . ?
C20 C21 C26 C25 -175.7(7) . . . . ?
C24 C25 C26 C21 1.7(15) . . . . ?
C24 C25 C26 N5 -178.9(10) . . . . ?
C21 C26 N5 C27A 159.9(10) . . . . ?
C25 C26 N5 C27A -19.5(15) . . . . ?
C21 C26 N5 C27B -162(3) . . . . ?
C25 C26 N5 C27B 19(3) . . . . ?
C27B N5 C27A O1A -107(3) . . . . ?
C26 N5 C27A O1A 15(2) . . . . ?
C27B N5 C27A C28A 68(2) . . . . ?
C26 N5 C27A C28A -169.6(10) . . . . ?
O1A C27A C28A C29A 146.7(14) . . . . ?
N5 C27A C28A C29A -28(2) . . . . ?
O1A C27A C28A C33A -31(2) . . . . ?
N5 C27A C28A C33A 154.1(10) . . . . ?
C33A C28A C29A C30A 0 . . . . ?
C27A C28A C29A C30A -177.6(18) . . . . ?
C28A C29A C30A C31A 0 . . . . ?
C28A C29A C30A C34 -152.4(13) . . . . ?
C29A C30A C31A C32A 0 . . . . ?
C34 C30A C31A C32A 154.9(12) . . . . ?
C30A C31A C32A C33A 0 . . . . ?
C31A C32A C33A C28A 0 . . . . ?
C29A C28A C33A C32A 0 . . . . ?
C27A C28A C33A C32A 178.0(16) . . . . ?
C27A N5 C27B O1B 78(6) . . . . ?
C26 N5 C27B O1B -4(6) . . . . ?
C27A N5 C27B C28B -95(3) . . . . ?
C26 N5 C27B C28B -176.4(19) . . . . ?
O1B C27B C28B C29B 155(3) . . . . ?
N5 C27B C28B C29B -32(4) . . . . ?
O1B C27B C28B C33B -21(4) . . . . ?
N5 C27B C28B C33B 153(3) . . . . ?
C33B C28B C29B C30B 0 . . . . ?
C27B C28B C29B C30B -175.8(19) . . . . ?
C28B C29B C30B C31B 0 . . . . ?
C28B C29B C30B C34 -164.3(13) . . . . ?
C29B C30B C31B C32B 0 . . . . ?
C34 C30B C31B C32B 162.6(14) . . . . ?
C30B C31B C32B C33B 0 . . . . ?
C31B C32B C33B C28B 0 . . . . ?
C29B C28B C33B C32B 0 . . . . ?
C27B C28B C33B C32B 176(2) . . . . ?
C29B C30B C34 N7 -69.6(12) . . . . ?
C31B C30B C34 N7 126.9(11) . . . . ?
C29B C30B C34 C30A 53(2) . . . . ?
C31B C30B C34 C30A -110(3) . . . . ?
C31A C30A C34 N7 156.8(10) . . . . ?
C29A C30A C34 N7 -49.0(15) . . . . ?
C31A C30A C34 C30B 96(2) . . . . ?
C29A C30A C34 C30B -110(3) . . . . ?
C16 C15 C35 C40 -70.0(7) . . . . ?
C14 C15 C35 C40 119.8(6) . . . . ?
C16 C15 C35 C36 109.3(7) . . . . ?
C14 C15 C35 C36 -60.9(7) . . . . ?
C40 C35 C36 C37 2.8(11) . . . . ?
C15 C35 C36 C37 -176.5(7) . . . . ?
C35 C36 C37 C38 0.1(14) . . . . ?
C36 C37 C38 C39 -2.8(15) . . . . ?
C37 C38 C39 C40 2.6(14) . . . . ?
C36 C35 C40 C39 -3.1(9) . . . . ?
C15 C35 C40 C39 176.2(6) . . . . ?
C36 C35 C40 N6 175.5(5) . . . . ?
C15 C35 C40 N6 -5.2(8) . . . . ?
C38 C39 C40 C35 0.5(10) . . . . ?
C38 C39 C40 N6 -178.1(7) . . . . ?
C35 C40 N6 C41 156.9(6) . . . . ?
C39 C40 N6 C41 -24.6(8) . . . . ?
C40 N6 C41 O2 -4.0(11) . . . . ?
C40 N6 C41 C42B -168.0(9) . . . . ?
C40 N6 C41 C42A 161.0(7) . . . . ?
O2 C41 C42B C43B 172(2) . . . . ?
N6 C41 C42B C43B -23(3) . . . . ?
C42A C41 C42B C43B 64(3) . . . . ?
O2 C41 C42B C47B -20.0(18) . . . . ?
N6 C41 C42B C47B 145.0(12) . . . . ?
C42A C41 C42B C47B -128(2) . . . . ?
C47B C42B C43B C44B 21(4) . . . . ?
C41 C42B C43B C44B -170.3(19) . . . . ?
C42B C43B C44B C45B -26(3) . . . . ?
C42B C43B C44B C48 -160(3) . . . . ?
C48 C44B C45B C46B 166.6(18) . . . . ?
C43B C44B C45B C46B 18(3) . . . . ?
C44B C45B C46B C47B -11(3) . . . . ?
C45B C46B C47B C42B 5(3) . . . . ?
C43B C42B C47B C46B -8(3) . . . . ?
C41 C42B C47B C46B 179.9(14) . . . . ?
O2 C41 C42A C43A -139.4(8) . . . . ?
N6 C41 C42A C43A 55.4(8) . . . . ?
C42B C41 C42A C43A -50.2(16) . . . . ?
O2 C41 C42A C47A 32.1(13) . . . . ?
N6 C41 C42A C47A -133.1(7) . . . . ?
C42B C41 C42A C47A 121(2) . . . . ?
C47A C42A C43A C44A 0 . . . . ?
C41 C42A C43A C44A 171.7(9) . . . . ?
C42A C43A C44A C48 -164(2) . . . . ?
C42A C43A C44A C45A 0 . . . . ?
C48 C44A C45A C46A 168.7(16) . . . . ?
C43A C44A C45A C46A 0 . . . . ?
C44A C45A C46A C47A 0 . . . . ?
C45A C46A C47A C42A 0 . . . . ?
C43A C42A C47A C46A 0 . . . . ?
C41 C42A C47A C46A -171.2(10) . . . . ?
C45B C44B C48 C44A 171(4) . . . . ?
C43B C44B C48 C44A -53(3) . . . . ?
C45B C44B C48 N7 -107(2) . . . . ?
C43B C44B C48 N7 28(4) . . . . ?
C45A C44A C48 C44B -87(3) . . . . ?
C43A C44A C48 C44B 79(3) . . . . ?
C45A C44A C48 N7 165.0(16) . . . . ?
C43A C44A C48 N7 -29(3) . . . . ?
C30B C34 N7 C49 -174.9(9) . . . . ?
C30A C34 N7 C49 170.6(10) . . . . ?
C30B C34 N7 C48 -69.9(16) . . . . ?
C30A C34 N7 C48 -84.5(16) . . . . ?
C44B C48 N7 C34 150(2) . . . . ?
C44A C48 N7 C34 173.5(17) . . . . ?
C44B C48 N7 C49 -96(2) . . . . ?
C44A C48 N7 C49 -73(2) . . . . ?
N1 Fe1 N8 C51 116.7(5) . . . . ?
N3 Fe1 N8 C51 -64.1(5) . . . . ?
N2 Fe1 N8 C51 -153.2(5) . . . . ?
N4 Fe1 N8 C51 27.1(5) . . . . ?
N1 Fe1 N8 C52 -66.9(4) . . . . ?
N3 Fe1 N8 C52 112.3(4) . . . . ?
N2 Fe1 N8 C52 23.2(4) . . . . ?
N4 Fe1 N8 C52 -156.4(4) . . . . ?
C34 N7 C49 C50 -67.4(10) . . . . ?
C48 N7 C49 C50 174.6(7) . . . . ?
N7 C49 C50 C51 -66.4(10) . . . . ?
N7 C49 C50 C54 97.2(12) . . . . ?
C52 N8 C51 C50 -4.5(12) . . . . ?
Fe1 N8 C51 C50 172.0(7) . . . . ?
C54 C50 C51 N8 9.5(13) . . . . ?
C49 C50 C51 N8 176.1(8) . . . . ?
C51 N8 C52 C53 -0.9(10) . . . . ?
Fe1 N8 C52 C53 -177.4(6) . . . . ?
N8 C52 C53 C54 -0.3(11) . . . . ?
C52 C53 C54 C50 6.4(14) . . . . ?
C51 C50 C54 C53 -10.3(14) . . . . ?
C49 C50 C54 C53 -174.7(10) . . . . ?
C11 C10 C60 C65 -111.5(6) . . . . ?
C9 C10 C60 C65 71.7(7) . . . . ?
C11 C10 C60 C61 65.6(7) . . . . ?
C9 C10 C60 C61 -111.1(6) . . . . ?
C65 C60 C61 C62 1.9(8) . . . . ?
C10 C60 C61 C62 -175.3(5) . . . . ?
C65 C60 C61 N9 -179.1(6) . . . . ?
C10 C60 C61 N9 3.6(7) . . . . ?
N9 C61 C62 C63 179.8(5) . . . . ?
C60 C61 C62 C63 -1.3(8) . . . . ?
C61 C62 C63 C64 1.7(10) . . . . ?
C62 C63 C64 C65 -2.7(12) . . . . ?
C63 C64 C65 C60 3.4(13) . . . . ?
C61 C60 C65 C64 -3.0(11) . . . . ?
C10 C60 C65 C64 174.3(7) . . . . ?
C62 C61 N9 C66 39.8(8) . . . . ?
C60 C61 N9 C66 -139.2(6) . . . . ?
C61 N9 C66 O3 -16.2(9) . . . . ?
C61 N9 C66 C67 162.1(5) . . . . ?
O3 C66 C67 C68 158.0(6) . . . . ?
N9 C66 C67 C68 -20.3(7) . . . . ?
O3 C66 C67 C72 -21.8(8) . . . . ?
N9 C66 C67 C72 159.9(5) . . . . ?
C72 C67 C68 C69 -2.0(8) . . . . ?
C66 C67 C68 C69 178.2(5) . . . . ?
C67 C68 C69 C70 2.3(8) . . . . ?
C67 C68 C69 C73 -178.3(5) . . . . ?
C68 C69 C70 C71 -0.6(8) . . . . ?
C73 C69 C70 C71 179.9(5) . . . . ?
C69 C70 C71 C72 -1.3(10) . . . . ?
C70 C71 C72 C67 1.5(10) . . . . ?
C68 C67 C72 C71 0.0(9) . . . . ?
C66 C67 C72 C71 179.8(6) . . . . ?
C68 C69 C73 C88 89.6(6) . . . . ?
C70 C69 C73 C88 -91.0(6) . . . . ?
C6 C5 C74 C75 106.5(7) . . . . ?
C4 C5 C74 C75 -69.1(8) . . . . ?
C6 C5 C74 C79 -75.8(8) . . . . ?
C4 C5 C74 C79 108.6(7) . . . . ?
C79 C74 C75 C76 -1.7(9) . . . . ?
C5 C74 C75 C76 176.0(6) . . . . ?
C79 C74 C75 N10 178.6(6) . . . . ?
C5 C74 C75 N10 -3.7(9) . . . . ?
C74 C75 C76 C77 0.3(10) . . . . ?
N10 C75 C76 C77 180.0(6) . . . . ?
C75 C76 C77 C78 0.4(11) . . . . ?
C76 C77 C78 C79 0.4(11) . . . . ?
C77 C78 C79 C74 -1.9(11) . . . . ?
C75 C74 C79 C78 2.5(10) . . . . ?
C5 C74 C79 C78 -175.1(6) . . . . ?
C74 C75 N10 C80 132.7(6) . . . . ?
C76 C75 N10 C80 -47.1(9) . . . . ?
C75 N10 C80 O4 19.7(9) . . . . ?
C75 N10 C80 C81 -161.4(5) . . . . ?
O4 C80 C81 C86 27.3(7) . . . . ?
N10 C80 C81 C86 -151.6(5) . . . . ?
O4 C80 C81 C82 -151.2(5) . . . . ?
N10 C80 C81 C82 29.9(7) . . . . ?
C86 C81 C82 C83 1.1(8) . . . . ?
C80 C81 C82 C83 179.5(5) . . . . ?
C81 C82 C83 C84 -1.8(8) . . . . ?
C81 C82 C83 C87 178.3(5) . . . . ?
C82 C83 C84 C85 1.5(8) . . . . ?
C87 C83 C84 C85 -178.6(5) . . . . ?
C83 C84 C85 C86 -0.6(9) . . . . ?
C82 C81 C86 C85 -0.1(8) . . . . ?
C80 C81 C86 C85 -178.7(5) . . . . ?
C84 C85 C86 C81 -0.1(8) . . . . ?
C84 C83 C87 C88 86.2(6) . . . . ?
C82 C83 C87 C88 -93.9(6) . . . . ?
C69 C73 C88 C89 63.7(6) . . . . ?
C69 C73 C88 C92 -59.4(6) . . . . ?
C69 C73 C88 C87 -174.9(4) . . . . ?
C83 C87 C88 C89 -68.3(6) . . . . ?
C83 C87 C88 C92 54.8(5) . . . . ?
C83 C87 C88 C73 173.2(4) . . . . ?
C92 C88 C89 O5 33.0(8) . . . . ?
C73 C88 C89 O5 -88.9(7) . . . . ?
C87 C88 C89 O5 152.5(6) . . . . ?
C92 C88 C89 O6 -154.3(5) . . . . ?
C73 C88 C89 O6 83.7(6) . . . . ?
C87 C88 C89 O6 -34.9(6) . . . . ?
O5 C89 O6 C90 -3.6(10) . . . . ?
C88 C89 O6 C90 -176.4(6) . . . . ?
C89 O6 C90 C91 96.4(11) . . . . ?
C89 C88 C92 O7 -156.6(7) . . . . ?
C73 C88 C92 O7 -36.4(9) . . . . ?
C87 C88 C92 O7 80.3(7) . . . . ?
C89 C88 C92 O8A 28.1(7) . . . . ?
C73 C88 C92 O8A 148.3(5) . . . . ?
C87 C88 C92 O8A -95.1(6) . . . . ?
O7 C92 O8A C93A -9.5(11) . . . . ?
C88 C92 O8A C93A 165.9(8) . . . . ?
C92 O8A C93A C94A -163.6(9) . . . . ?
C105 C100 C101 C102 0 . . . . ?
C100 C101 C102 C103 0 . . . . ?
C101 C102 C103 C104 0 . . . . ?
C102 C103 C104 C105 0 . . . . ?
C103 C104 C105 C100 0 . . . . ?
C101 C100 C105 C104 0 . . . . ?
C115 C110 C111 C112 0 . . . . ?
C110 C111 C112 C113 0 . . . . ?
C111 C112 C113 C114 0 . . . . ?
C112 C113 C114 C115 0 . . . . ?
C113 C114 C115 C110 0 . . . . ?
C111 C110 C115 C114 0 . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.108 0.250 237 31 ' '
2 0.000 0.108 0.750 237 31 ' '
3 0.500 0.392 0.250 237 31 ' '
4 0.500 0.608 0.750 237 31 ' '
