#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:36:42 +0100 (vie 25 de mar de 2016) $
#$Revision: 179756 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/52/7005281.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_7005281
loop_
_publ_author_name
'Wiznycia, Alexander V.'
'Desper, John'
'Levy, Christopher J.'
_publ_section_title
;
 Iron(II) and zinc(II) monohelical binaphthyl-salen complexes with
 overlapping benz[a]anthryl sidearms.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1520
_journal_page_last               1527
_journal_paper_doi               10.1039/B700001D
_journal_year                    2007
_chemical_absolute_configuration ad
_chemical_formula_moiety
;
(C58 H34 N2 O2 Fe) (C4 H10 O)
;
_chemical_formula_sum            'C62 H44 Fe N2 O3'
_chemical_formula_weight         920.84
_chemical_name_common
'(2,2-bis(benzanthracenol imine)binaphthyl Fe(ii)) (Et2O)'
_chemical_name_systematic
;
[2,2-bis(benzanthracenol imine)binaphthyl Fe(II)] (Et2O)
;
_space_group_IT_number           145
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32'
_symmetry_space_group_name_H-M   'P 32'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   12.6954(3)
_cell_length_b                   12.6954(3)
_cell_length_c                   24.3493(10)
_cell_measurement_reflns_used    8162
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.80
_cell_measurement_theta_min      5.00
_cell_volume                     3398.68(18)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0559
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            39455
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         0.84
_exptl_absorpt_coefficient_mu    0.385
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.004(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         13200
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0524
_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)+(0.0750P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1231
_reflns_Friedel_coverage         0.994
_reflns_number_gt                11621
_reflns_number_total             13200
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B700001D.txt
_cod_data_source_block           al0402
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according
to '/home/saulius/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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P3(2)
_cod_database_code               7005281
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
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 0.92516(4) 0.03092(4) 0.50000(2) 0.02388(10) Uani 1 1 d . . .
O1S O 0.7207(3) 0.8409(3) 0.32800(13) 0.0501(8) Uani 1 1 d . . .
C1S C 0.6784(4) 0.7686(5) 0.2791(2) 0.0475(11) Uani 1 1 d . . .
H1SA H 0.6809 0.8202 0.2481 0.057 Uiso 1 1 calc R . .
H1SB H 0.5929 0.7034 0.2843 0.057 Uiso 1 1 calc R . .
C2S C 0.7527(5) 0.7148(5) 0.26623(19) 0.0505(12) Uani 1 1 d . . .
H2SA H 0.7218 0.6655 0.2328 0.076 Uiso 1 1 calc R . .
H2SB H 0.7496 0.6631 0.2968 0.076 Uiso 1 1 calc R . .
H2SC H 0.8370 0.7793 0.2603 0.076 Uiso 1 1 calc R . .
C3S C 0.6593(5) 0.8999(5) 0.3401(2) 0.0566(12) Uani 1 1 d . . .
H3SA H 0.5737 0.8398 0.3489 0.068 Uiso 1 1 calc R . .
H3SB H 0.6595 0.9473 0.3078 0.068 Uiso 1 1 calc R . .
C4S C 0.7176(3) 0.9860(4) 0.38922(15) 0.0294(8) Uani 1 1 d . . .
H4SA H 0.6719 1.0276 0.3972 0.044 Uiso 1 1 calc R . .
H4SB H 0.8019 1.0463 0.3803 0.044 Uiso 1 1 calc R . .
H4SC H 0.7162 0.9390 0.4214 0.044 Uiso 1 1 calc R . .
C101 C 0.5656(3) -0.1746(3) 0.56093(13) 0.0190(6) Uani 1 1 d . . .
C102 C 0.6807(3) -0.1508(3) 0.53871(13) 0.0209(6) Uani 1 1 d . . .
O102 O 0.7710(2) -0.0391(2) 0.53486(11) 0.0250(5) Uani 1 1 d . . .
C103 C 0.6945(3) -0.2504(3) 0.52056(13) 0.0195(6) Uani 1 1 d . . .
C104 C 0.6022(3) -0.3714(3) 0.53161(14) 0.0221(6) Uani 1 1 d . . .
H104 H 0.6142 -0.4372 0.5220 0.027 Uiso 1 1 calc R . .
C105 C 0.4951(3) -0.3944(3) 0.55625(13) 0.0238(6) Uani 1 1 d . . .
H105 H 0.4352 -0.4756 0.5651 0.029 Uiso 1 1 calc R . .
C106 C 0.4740(3) -0.2980(3) 0.56848(13) 0.0224(6) Uani 1 1 d . . .
C107 C 0.3564(3) -0.3270(3) 0.58928(15) 0.0268(7) Uani 1 1 d . . .
H107 H 0.2960 -0.4100 0.5940 0.032 Uiso 1 1 calc R . .
C108 C 0.3300(3) -0.2416(4) 0.60206(15) 0.0278(7) Uani 1 1 d . . .
H108 H 0.2510 -0.2647 0.6153 0.033 Uiso 1 1 calc R . .
C109 C 0.4184(3) -0.1140(4) 0.59630(13) 0.0234(6) Uani 1 1 d . . .
C110 C 0.3881(3) -0.0272(4) 0.61099(14) 0.0267(7) Uani 1 1 d . . .
H110 H 0.3094 -0.0533 0.6256 0.032 Uiso 1 1 calc R . .
C111 C 0.4698(3) 0.0985(4) 0.60507(14) 0.0258(7) Uani 1 1 d . . .
C112 C 0.4402(4) 0.1897(4) 0.61929(15) 0.0324(8) Uani 1 1 d . . .
H112 H 0.3615 0.1661 0.6332 0.039 Uiso 1 1 calc R . .
C113 C 0.5212(4) 0.3074(4) 0.61331(17) 0.0364(9) Uani 1 1 d . . .
H113 H 0.4995 0.3666 0.6231 0.044 Uiso 1 1 calc R . .
C114 C 0.6405(4) 0.3462(4) 0.59239(17) 0.0356(9) Uani 1 1 d . . .
H114 H 0.6979 0.4304 0.5884 0.043 Uiso 1 1 calc R . .
C115 C 0.6706(4) 0.2609(4) 0.57825(15) 0.0300(8) Uani 1 1 d . . .
H115 H 0.7497 0.2869 0.5642 0.036 Uiso 1 1 calc R . .
C116 C 0.5883(3) 0.1352(3) 0.58374(14) 0.0237(7) Uani 1 1 d . . .
C117 C 0.6191(3) 0.0460(3) 0.57005(14) 0.0222(6) Uani 1 1 d . . .
H117 H 0.6986 0.0721 0.5565 0.027 Uiso 1 1 calc R . .
C118 C 0.5392(3) -0.0780(3) 0.57537(13) 0.0215(6) Uani 1 1 d . . .
C119 C 0.7976(3) -0.2372(3) 0.49013(12) 0.0204(6) Uani 1 1 d . . .
H119 H 0.8003 -0.3091 0.4822 0.024 Uiso 1 1 calc R . .
N119 N 0.8866(3) -0.1357(3) 0.47271(11) 0.0224(5) Uani 1 1 d . . .
C120 C 1.1903(3) -0.0952(3) 0.43887(12) 0.0182(6) Uani 1 1 d . . .
C121 C 1.0848(3) -0.1192(3) 0.46923(12) 0.0181(6) Uani 1 1 d . . .
C122 C 0.9836(3) -0.1321(3) 0.44164(13) 0.0203(6) Uani 1 1 d . . .
C123 C 0.9812(3) -0.1272(3) 0.38368(13) 0.0224(6) Uani 1 1 d . . .
H123 H 0.9098 -0.1395 0.3654 0.027 Uiso 1 1 calc R . .
C124 C 1.0822(3) -0.1047(3) 0.35369(13) 0.0213(6) Uani 1 1 d . . .
H124 H 1.0799 -0.1020 0.3147 0.026 Uiso 1 1 calc R . .
C125 C 1.1891(3) -0.0854(3) 0.38038(12) 0.0190(6) Uani 1 1 d . . .
C126 C 1.2968(3) -0.0551(3) 0.35097(13) 0.0223(6) Uani 1 1 d . . .
H126 H 1.2980 -0.0460 0.3122 0.027 Uiso 1 1 calc R . .
C127 C 1.3982(3) -0.0388(3) 0.37715(15) 0.0250(7) Uani 1 1 d . . .
H127 H 1.4692 -0.0191 0.3565 0.030 Uiso 1 1 calc R . .
C128 C 1.3994(3) -0.0508(3) 0.43442(15) 0.0252(7) Uani 1 1 d . . .
H128 H 1.4705 -0.0407 0.4521 0.030 Uiso 1 1 calc R . .
C129 C 1.2984(3) -0.0769(3) 0.46492(13) 0.0217(6) Uani 1 1 d . . .
H129 H 1.3007 -0.0829 0.5037 0.026 Uiso 1 1 calc R . .
C201 C 1.1198(3) 0.3906(3) 0.43896(13) 0.0208(6) Uani 1 1 d . . .
C202 C 1.1026(3) 0.2777(3) 0.46110(13) 0.0211(6) Uani 1 1 d . . .
O202 O 0.9919(2) 0.1833(2) 0.46399(11) 0.0284(5) Uani 1 1 d . . .
C203 C 1.2051(3) 0.2695(3) 0.47953(13) 0.0220(6) Uani 1 1 d . . .
C204 C 1.3230(3) 0.3665(3) 0.47021(13) 0.0244(7) Uani 1 1 d . . .
H204 H 1.3909 0.3594 0.4813 0.029 Uiso 1 1 calc R . .
C205 C 1.3414(3) 0.4699(3) 0.44564(14) 0.0254(7) Uani 1 1 d . . .
H205 H 1.4219 0.5333 0.4382 0.030 Uiso 1 1 calc R . .
C206 C 1.2413(3) 0.4844(3) 0.43088(14) 0.0237(7) Uani 1 1 d . . .
C207 C 1.2647(4) 0.5992(3) 0.40833(15) 0.0288(8) Uani 1 1 d . . .
H207 H 1.3464 0.6621 0.4028 0.035 Uiso 1 1 calc R . .
C208 C 1.1735(4) 0.6192(3) 0.39493(15) 0.0281(7) Uani 1 1 d . . .
H208 H 1.1921 0.6951 0.3792 0.034 Uiso 1 1 calc R . .
C209 C 1.0497(3) 0.5295(3) 0.40375(13) 0.0241(7) Uani 1 1 d . . .
C210 C 0.9579(4) 0.5568(3) 0.39302(14) 0.0255(7) Uani 1 1 d . . .
H210 H 0.9798 0.6341 0.3780 0.031 Uiso 1 1 calc R . .
C211 C 0.8357(4) 0.4752(3) 0.40339(14) 0.0256(7) Uani 1 1 d . . .
C212 C 0.7415(4) 0.5035(4) 0.39451(14) 0.0304(8) Uani 1 1 d . . .
H212 H 0.7611 0.5808 0.3802 0.036 Uiso 1 1 calc R . .
C213 C 0.6234(4) 0.4203(4) 0.40637(15) 0.0329(9) Uani 1 1 d . . .
H213 H 0.5618 0.4409 0.4012 0.039 Uiso 1 1 calc R . .
C214 C 0.5921(4) 0.3029(4) 0.42646(15) 0.0310(8) Uani 1 1 d . . .
H214 H 0.5094 0.2447 0.4335 0.037 Uiso 1 1 calc R . .
C215 C 0.6802(3) 0.2741(4) 0.43553(15) 0.0284(7) Uani 1 1 d . . .
H215 H 0.6580 0.1956 0.4493 0.034 Uiso 1 1 calc R . .
C216 C 0.8057(3) 0.3588(3) 0.42493(13) 0.0238(7) Uani 1 1 d . . .
C217 C 0.8965(3) 0.3296(3) 0.43517(14) 0.0245(7) Uani 1 1 d . . .
H217 H 0.8735 0.2509 0.4489 0.029 Uiso 1 1 calc R . .
C218 C 1.0203(3) 0.4119(3) 0.42592(13) 0.0217(6) Uani 1 1 d . . .
C219 C 1.1944(3) 0.1681(3) 0.51115(14) 0.0227(6) Uani 1 1 d . . .
H219 H 1.2676 0.1688 0.5200 0.027 Uiso 1 1 calc R . .
N219 N 1.0939(3) 0.0767(3) 0.52839(11) 0.0213(5) Uani 1 1 d . . .
C220 C 1.0567(3) -0.2269(3) 0.56049(12) 0.0192(6) Uani 1 1 d . . .
C221 C 1.0830(3) -0.1196(3) 0.53093(12) 0.0196(6) Uani 1 1 d . . .
C222 C 1.0932(3) -0.0208(3) 0.55900(13) 0.0209(6) Uani 1 1 d . . .
C223 C 1.0838(3) -0.0206(3) 0.61672(13) 0.0231(7) Uani 1 1 d . . .
H223 H 1.0953 0.0501 0.6353 0.028 Uiso 1 1 calc R . .
C224 C 1.0584(3) -0.1218(4) 0.64530(14) 0.0260(7) Uani 1 1 d . . .
H224 H 1.0518 -0.1215 0.6842 0.031 Uiso 1 1 calc R . .
C225 C 1.0412(3) -0.2288(3) 0.61863(12) 0.0205(6) Uani 1 1 d . . .
C226 C 1.0058(3) -0.3392(3) 0.64710(13) 0.0269(7) Uani 1 1 d . . .
H226 H 0.9948 -0.3423 0.6858 0.032 Uiso 1 1 calc R . .
C227 C 0.9874(4) -0.4406(4) 0.61986(15) 0.0307(8) Uani 1 1 d . . .
H227 H 0.9630 -0.5139 0.6395 0.037 Uiso 1 1 calc R . .
C228 C 1.0044(3) -0.4371(3) 0.56270(14) 0.0264(7) Uani 1 1 d . . .
H228 H 0.9915 -0.5082 0.5440 0.032 Uiso 1 1 calc R . .
C229 C 1.0390(3) -0.3331(3) 0.53403(13) 0.0214(6) Uani 1 1 d . . .
H229 H 1.0515 -0.3320 0.4955 0.026 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O202 Fe1 O102 121.03(10) . . ?
O202 Fe1 N119 131.62(12) . . ?
O102 Fe1 N119 90.21(11) . . ?
O202 Fe1 N219 89.78(11) . . ?
O102 Fe1 N219 132.23(11) . . ?
N119 Fe1 N219 94.54(10) . . ?
C3S O1S C1S 113.5(4) . . ?
O1S C1S C2S 111.0(4) . . ?
O1S C1S H1SA 109.4 . . ?
C2S C1S H1SA 109.4 . . ?
O1S C1S H1SB 109.4 . . ?
C2S C1S H1SB 109.4 . . ?
H1SA C1S H1SB 108.0 . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
O1S C3S C4S 110.9(4) . . ?
O1S C3S H3SA 109.5 . . ?
C4S C3S H3SA 109.5 . . ?
O1S C3S H3SB 109.5 . . ?
C4S C3S H3SB 109.5 . . ?
H3SA C3S H3SB 108.1 . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
C106 C101 C102 117.7(3) . . ?
C106 C101 C118 119.2(3) . . ?
C102 C101 C118 123.1(3) . . ?
O102 C102 C103 120.6(3) . . ?
O102 C102 C101 120.1(3) . . ?
C103 C102 C101 119.4(3) . . ?
C102 O102 Fe1 132.8(2) . . ?
C104 C103 C102 120.0(3) . . ?
C104 C103 C119 115.8(3) . . ?
C102 C103 C119 124.2(3) . . ?
C105 C104 C103 120.4(3) . . ?
C105 C104 H104 119.8 . . ?
C103 C104 H104 119.8 . . ?
C104 C105 C106 120.3(3) . . ?
C104 C105 H105 119.9 . . ?
C106 C105 H105 119.9 . . ?
C105 C106 C101 121.6(3) . . ?
C105 C106 C107 118.4(3) . . ?
C101 C106 C107 120.1(3) . . ?
C108 C107 C106 121.9(3) . . ?
C108 C107 H107 119.1 . . ?
C106 C107 H107 119.1 . . ?
C107 C108 C109 121.6(3) . . ?
C107 C108 H108 119.2 . . ?
C109 C108 H108 119.2 . . ?
C110 C109 C108 119.9(3) . . ?
C110 C109 C118 120.6(3) . . ?
C108 C109 C118 119.5(3) . . ?
C109 C110 C111 122.3(3) . . ?
C109 C110 H110 118.8 . . ?
C111 C110 H110 118.8 . . ?
C110 C111 C112 123.4(3) . . ?
C110 C111 C116 117.6(3) . . ?
C112 C111 C116 119.0(4) . . ?
C113 C112 C111 121.0(4) . . ?
C113 C112 H112 119.5 . . ?
C111 C112 H112 119.5 . . ?
C112 C113 C114 121.0(4) . . ?
C112 C113 H113 119.5 . . ?
C114 C113 H113 119.5 . . ?
C115 C114 C113 119.1(4) . . ?
C115 C114 H114 120.5 . . ?
C113 C114 H114 120.5 . . ?
C114 C115 C116 122.2(4) . . ?
C114 C115 H115 118.9 . . ?
C116 C115 H115 118.9 . . ?
C115 C116 C117 122.7(3) . . ?
C115 C116 C111 117.8(3) . . ?
C117 C116 C111 119.5(3) . . ?
C118 C117 C116 123.4(3) . . ?
C118 C117 H117 118.3 . . ?
C116 C117 H117 118.3 . . ?
C117 C118 C109 116.5(3) . . ?
C117 C118 C101 125.7(3) . . ?
C109 C118 C101 117.8(3) . . ?
N119 C119 C103 125.3(3) . . ?
N119 C119 H119 117.3 . . ?
C103 C119 H119 117.3 . . ?
C119 N119 C122 121.2(3) . . ?
C119 N119 Fe1 124.6(2) . . ?
C122 N119 Fe1 112.7(2) . . ?
C129 C120 C121 122.1(3) . . ?
C129 C120 C125 118.8(3) . . ?
C121 C120 C125 119.1(3) . . ?
C122 C121 C120 119.4(3) . . ?
C122 C121 C221 118.2(3) . . ?
C120 C121 C221 122.1(3) . . ?
C121 C122 C123 121.2(3) . . ?
C121 C122 N119 118.8(3) . . ?
C123 C122 N119 119.6(3) . . ?
C124 C123 C122 120.1(3) . . ?
C124 C123 H123 120.0 . . ?
C122 C123 H123 120.0 . . ?
C123 C124 C125 120.5(3) . . ?
C123 C124 H124 119.8 . . ?
C125 C124 H124 119.8 . . ?
C124 C125 C126 121.9(3) . . ?
C124 C125 C120 119.6(3) . . ?
C126 C125 C120 118.5(3) . . ?
C127 C126 C125 121.2(3) . . ?
C127 C126 H126 119.4 . . ?
C125 C126 H126 119.4 . . ?
C126 C127 C128 120.7(3) . . ?
C126 C127 H127 119.6 . . ?
C128 C127 H127 119.6 . . ?
C129 C128 C127 120.3(3) . . ?
C129 C128 H128 119.8 . . ?
C127 C128 H128 119.8 . . ?
C128 C129 C120 120.5(3) . . ?
C128 C129 H129 119.8 . . ?
C120 C129 H129 119.8 . . ?
C206 C201 C202 116.6(3) . . ?
C206 C201 C218 119.8(3) . . ?
C202 C201 C218 123.6(3) . . ?
O202 C202 C203 120.9(3) . . ?
O202 C202 C201 119.2(3) . . ?
C203 C202 C201 119.9(3) . . ?
C202 O202 Fe1 133.1(2) . . ?
C204 C203 C202 119.8(3) . . ?
C204 C203 C219 116.9(3) . . ?
C202 C203 C219 123.2(3) . . ?
C205 C204 C203 121.0(3) . . ?
C205 C204 H204 119.5 . . ?
C203 C204 H204 119.5 . . ?
C204 C205 C206 120.4(3) . . ?
C204 C205 H205 119.8 . . ?
C206 C205 H205 119.8 . . ?
C201 C206 C205 121.8(3) . . ?
C201 C206 C207 119.4(3) . . ?
C205 C206 C207 118.8(3) . . ?
C208 C207 C206 121.4(3) . . ?
C208 C207 H207 119.3 . . ?
C206 C207 H207 119.3 . . ?
C207 C208 C209 121.6(3) . . ?
C207 C208 H208 119.2 . . ?
C209 C208 H208 119.2 . . ?
C210 C209 C208 119.9(3) . . ?
C210 C209 C218 120.5(3) . . ?
C208 C209 C218 119.5(3) . . ?
C211 C210 C209 122.7(3) . . ?
C211 C210 H210 118.7 . . ?
C209 C210 H210 118.7 . . ?
C210 C211 C212 123.2(3) . . ?
C210 C211 C216 117.3(3) . . ?
C212 C211 C216 119.5(4) . . ?
C213 C212 C211 120.5(4) . . ?
C213 C212 H212 119.7 . . ?
C211 C212 H212 119.7 . . ?
C212 C213 C214 120.5(4) . . ?
C212 C213 H213 119.8 . . ?
C214 C213 H213 119.8 . . ?
C215 C214 C213 120.1(4) . . ?
C215 C214 H214 120.0 . . ?
C213 C214 H214 120.0 . . ?
C214 C215 C216 121.7(4) . . ?
C214 C215 H215 119.2 . . ?
C216 C215 H215 119.2 . . ?
C217 C216 C211 120.7(3) . . ?
C217 C216 C215 121.6(3) . . ?
C211 C216 C215 117.7(3) . . ?
C216 C217 C218 122.6(3) . . ?
C216 C217 H217 118.7 . . ?
C218 C217 H217 118.7 . . ?
C217 C218 C209 116.2(3) . . ?
C217 C218 C201 125.5(3) . . ?
C209 C218 C201 118.2(3) . . ?
N219 C219 C203 125.7(3) . . ?
N219 C219 H219 117.1 . . ?
C203 C219 H219 117.1 . . ?
C219 N219 C222 121.3(3) . . ?
C219 N219 Fe1 124.8(2) . . ?
C222 N219 Fe1 112.1(2) . . ?
C229 C220 C221 122.2(3) . . ?
C229 C220 C225 118.9(3) . . ?
C221 C220 C225 118.8(3) . . ?
C222 C221 C220 119.4(3) . . ?
C222 C221 C121 120.0(3) . . ?
C220 C221 C121 120.3(3) . . ?
C221 C222 C223 121.8(3) . . ?
C221 C222 N219 118.9(3) . . ?
C223 C222 N219 118.6(3) . . ?
C224 C223 C222 119.5(3) . . ?
C224 C223 H223 120.3 . . ?
C222 C223 H223 120.3 . . ?
C223 C224 C225 121.6(3) . . ?
C223 C224 H224 119.2 . . ?
C225 C224 H224 119.2 . . ?
C226 C225 C224 122.8(3) . . ?
C226 C225 C220 118.3(3) . . ?
C224 C225 C220 118.9(3) . . ?
C227 C226 C225 121.0(3) . . ?
C227 C226 H226 119.5 . . ?
C225 C226 H226 119.5 . . ?
C226 C227 C228 120.1(3) . . ?
C226 C227 H227 119.9 . . ?
C228 C227 H227 119.9 . . ?
C229 C228 C227 120.6(3) . . ?
C229 C228 H228 119.7 . . ?
C227 C228 H228 119.7 . . ?
C228 C229 C220 121.0(3) . . ?
C228 C229 H229 119.5 . . ?
C220 C229 H229 119.5 . . ?
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 O202 1.895(2) . ?
Fe1 O102 1.897(2) . ?
Fe1 N119 2.030(3) . ?
Fe1 N219 2.040(3) . ?
O1S C3S 1.357(6) . ?
O1S C1S 1.433(6) . ?
C1S C2S 1.450(8) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C3S C4S 1.536(6) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
C101 C106 1.420(5) . ?
C101 C102 1.442(5) . ?
C101 C118 1.466(5) . ?
C102 O102 1.308(4) . ?
C102 C103 1.430(5) . ?
C103 C104 1.416(4) . ?
C103 C119 1.439(4) . ?
C104 C105 1.377(5) . ?
C104 H104 0.9500 . ?
C105 C106 1.410(5) . ?
C105 H105 0.9500 . ?
C106 C107 1.438(5) . ?
C107 C108 1.323(5) . ?
C107 H107 0.9500 . ?
C108 C109 1.444(5) . ?
C108 H108 0.9500 . ?
C109 C110 1.383(5) . ?
C109 C118 1.456(4) . ?
C110 C111 1.411(6) . ?
C110 H110 0.9500 . ?
C111 C112 1.427(5) . ?
C111 C116 1.432(5) . ?
C112 C113 1.333(6) . ?
C112 H112 0.9500 . ?
C113 C114 1.432(6) . ?
C113 H113 0.9500 . ?
C114 C115 1.361(5) . ?
C114 H114 0.9500 . ?
C115 C116 1.410(5) . ?
C115 H115 0.9500 . ?
C116 C117 1.411(5) . ?
C117 C118 1.388(5) . ?
C117 H117 0.9500 . ?
C119 N119 1.289(4) . ?
C119 H119 0.9500 . ?
N119 C122 1.426(4) . ?
C120 C129 1.422(4) . ?
C120 C121 1.423(4) . ?
C120 C125 1.430(4) . ?
C121 C122 1.385(4) . ?
C121 C221 1.502(4) . ?
C122 C123 1.414(5) . ?
C123 C124 1.376(5) . ?
C123 H123 0.9500 . ?
C124 C125 1.412(4) . ?
C124 H124 0.9500 . ?
C125 C126 1.415(4) . ?
C126 C127 1.357(5) . ?
C126 H126 0.9500 . ?
C127 C128 1.404(5) . ?
C127 H127 0.9500 . ?
C128 C129 1.371(5) . ?
C128 H128 0.9500 . ?
C129 H129 0.9500 . ?
C201 C206 1.414(5) . ?
C201 C202 1.442(4) . ?
C201 C218 1.453(5) . ?
C202 O202 1.316(4) . ?
C202 C203 1.429(5) . ?
C203 C204 1.401(5) . ?
C203 C219 1.447(5) . ?
C204 C205 1.353(5) . ?
C204 H204 0.9500 . ?
C205 C206 1.418(5) . ?
C205 H205 0.9500 . ?
C206 C207 1.443(5) . ?
C207 C208 1.345(6) . ?
C207 H207 0.9500 . ?
C208 C209 1.422(5) . ?
C208 H208 0.9500 . ?
C209 C210 1.396(5) . ?
C209 C218 1.451(5) . ?
C210 C211 1.392(5) . ?
C210 H210 0.9500 . ?
C211 C212 1.427(5) . ?
C211 C216 1.428(5) . ?
C212 C213 1.365(6) . ?
C212 H212 0.9500 . ?
C213 C214 1.423(6) . ?
C213 H213 0.9500 . ?
C214 C215 1.358(5) . ?
C214 H214 0.9500 . ?
C215 C216 1.431(5) . ?
C215 H215 0.9500 . ?
C216 C217 1.399(5) . ?
C217 C218 1.404(5) . ?
C217 H217 0.9500 . ?
C219 N219 1.292(4) . ?
C219 H219 0.9500 . ?
N219 C222 1.441(4) . ?
C220 C229 1.408(5) . ?
C220 C221 1.425(4) . ?
C220 C225 1.428(4) . ?
C221 C222 1.376(4) . ?
C222 C223 1.411(4) . ?
C223 C224 1.351(5) . ?
C223 H223 0.9500 . ?
C224 C225 1.420(5) . ?
C224 H224 0.9500 . ?
C225 C226 1.420(5) . ?
C226 C227 1.361(5) . ?
C226 H226 0.9500 . ?
C227 C228 1.406(5) . ?
C227 H227 0.9500 . ?
C228 C229 1.358(5) . ?
C228 H228 0.9500 . ?
C229 H229 0.9500 . ?
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
C3S O1S C1S C2S 176.0(4) . . . . ?
C1S O1S C3S C4S -174.0(4) . . . . ?
C106 C101 C102 O102 -174.8(3) . . . . ?
C118 C101 C102 O102 5.8(5) . . . . ?
C106 C101 C102 C103 5.8(4) . . . . ?
C118 C101 C102 C103 -173.7(3) . . . . ?
C103 C102 O102 Fe1 9.3(5) . . . . ?
C101 C102 O102 Fe1 -170.1(2) . . . . ?
O202 Fe1 O102 C102 141.6(3) . . . . ?
N119 Fe1 O102 C102 0.6(3) . . . . ?
N219 Fe1 O102 C102 -95.7(3) . . . . ?
O102 C102 C103 C104 171.5(3) . . . . ?
C101 C102 C103 C104 -9.0(4) . . . . ?
O102 C102 C103 C119 -9.5(5) . . . . ?
C101 C102 C103 C119 169.9(3) . . . . ?
C102 C103 C104 C105 4.7(5) . . . . ?
C119 C103 C104 C105 -174.4(3) . . . . ?
C103 C104 C105 C106 2.9(5) . . . . ?
C104 C105 C106 C101 -6.2(5) . . . . ?
C104 C105 C106 C107 174.1(3) . . . . ?
C102 C101 C106 C105 1.7(5) . . . . ?
C118 C101 C106 C105 -178.8(3) . . . . ?
C102 C101 C106 C107 -178.5(3) . . . . ?
C118 C101 C106 C107 0.9(5) . . . . ?
C105 C106 C107 C108 179.5(3) . . . . ?
C101 C106 C107 C108 -0.2(5) . . . . ?
C106 C107 C108 C109 -0.6(5) . . . . ?
C107 C108 C109 C110 -178.9(3) . . . . ?
C107 C108 C109 C118 0.7(5) . . . . ?
C108 C109 C110 C111 -178.5(3) . . . . ?
C118 C109 C110 C111 1.9(5) . . . . ?
C109 C110 C111 C112 179.2(3) . . . . ?
C109 C110 C111 C116 -0.9(5) . . . . ?
C110 C111 C112 C113 179.4(4) . . . . ?
C116 C111 C112 C113 -0.5(5) . . . . ?
C111 C112 C113 C114 0.1(6) . . . . ?
C112 C113 C114 C115 0.3(6) . . . . ?
C113 C114 C115 C116 -0.3(6) . . . . ?
C114 C115 C116 C117 -178.9(4) . . . . ?
C114 C115 C116 C111 -0.1(6) . . . . ?
C110 C111 C116 C115 -179.4(3) . . . . ?
C112 C111 C116 C115 0.5(5) . . . . ?
C110 C111 C116 C117 -0.5(5) . . . . ?
C112 C111 C116 C117 179.4(3) . . . . ?
C115 C116 C117 C118 179.8(3) . . . . ?
C111 C116 C117 C118 1.0(5) . . . . ?
C116 C117 C118 C109 0.0(5) . . . . ?
C116 C117 C118 C101 178.9(3) . . . . ?
C110 C109 C118 C117 -1.4(5) . . . . ?
C108 C109 C118 C117 179.0(3) . . . . ?
C110 C109 C118 C101 179.6(3) . . . . ?
C108 C109 C118 C101 0.0(4) . . . . ?
C106 C101 C118 C117 -179.7(3) . . . . ?
C102 C101 C118 C117 -0.3(5) . . . . ?
C106 C101 C118 C109 -0.8(4) . . . . ?
C102 C101 C118 C109 178.6(3) . . . . ?
C104 C103 C119 N119 174.9(3) . . . . ?
C102 C103 C119 N119 -4.2(5) . . . . ?
C103 C119 N119 C122 -178.4(3) . . . . ?
C103 C119 N119 Fe1 16.5(5) . . . . ?
O202 Fe1 N119 C119 -147.1(3) . . . . ?
O102 Fe1 N119 C119 -13.3(3) . . . . ?
N219 Fe1 N119 C119 119.1(3) . . . . ?
O202 Fe1 N119 C122 46.7(3) . . . . ?
O102 Fe1 N119 C122 -179.5(2) . . . . ?
N219 Fe1 N119 C122 -47.0(2) . . . . ?
C129 C120 C121 C122 177.8(3) . . . . ?
C125 C120 C121 C122 -0.2(5) . . . . ?
C129 C120 C121 C221 3.7(5) . . . . ?
C125 C120 C121 C221 -174.4(3) . . . . ?
C120 C121 C122 C123 2.8(5) . . . . ?
C221 C121 C122 C123 177.2(3) . . . . ?
C120 C121 C122 N119 -169.6(3) . . . . ?
C221 C121 C122 N119 4.8(4) . . . . ?
C119 N119 C122 C121 -90.6(4) . . . . ?
Fe1 N119 C122 C121 76.1(3) . . . . ?
C119 N119 C122 C123 96.9(4) . . . . ?
Fe1 N119 C122 C123 -96.4(3) . . . . ?
C121 C122 C123 C124 -2.5(5) . . . . ?
N119 C122 C123 C124 169.9(3) . . . . ?
C122 C123 C124 C125 -0.5(5) . . . . ?
C123 C124 C125 C126 -176.3(3) . . . . ?
C123 C124 C125 C120 3.0(5) . . . . ?
C129 C120 C125 C124 179.2(3) . . . . ?
C121 C120 C125 C124 -2.6(4) . . . . ?
C129 C120 C125 C126 -1.4(4) . . . . ?
C121 C120 C125 C126 176.7(3) . . . . ?
C124 C125 C126 C127 -178.9(3) . . . . ?
C120 C125 C126 C127 1.8(5) . . . . ?
C125 C126 C127 C128 -0.5(5) . . . . ?
C126 C127 C128 C129 -1.2(5) . . . . ?
C127 C128 C129 C120 1.5(5) . . . . ?
C121 C120 C129 C128 -178.3(3) . . . . ?
C125 C120 C129 C128 -0.2(5) . . . . ?
C206 C201 C202 O202 -172.8(3) . . . . ?
C218 C201 C202 O202 8.3(5) . . . . ?
C206 C201 C202 C203 7.2(4) . . . . ?
C218 C201 C202 C203 -171.7(3) . . . . ?
C203 C202 O202 Fe1 12.3(5) . . . . ?
C201 C202 O202 Fe1 -167.7(2) . . . . ?
O102 Fe1 O202 C202 140.1(3) . . . . ?
N119 Fe1 O202 C202 -97.2(3) . . . . ?
N219 Fe1 O202 C202 -1.3(3) . . . . ?
O202 C202 C203 C204 172.6(3) . . . . ?
C201 C202 C203 C204 -7.4(5) . . . . ?
O202 C202 C203 C219 -11.7(5) . . . . ?
C201 C202 C203 C219 168.3(3) . . . . ?
C202 C203 C204 C205 2.3(5) . . . . ?
C219 C203 C204 C205 -173.7(3) . . . . ?
C203 C204 C205 C206 2.7(5) . . . . ?
C202 C201 C206 C205 -2.2(5) . . . . ?
C218 C201 C206 C205 176.7(3) . . . . ?
C202 C201 C206 C207 179.4(3) . . . . ?
C218 C201 C206 C207 -1.7(5) . . . . ?
C204 C205 C206 C201 -2.8(5) . . . . ?
C204 C205 C206 C207 175.6(3) . . . . ?
C201 C206 C207 C208 0.2(5) . . . . ?
C205 C206 C207 C208 -178.3(3) . . . . ?
C206 C207 C208 C209 1.8(6) . . . . ?
C207 C208 C209 C210 175.4(3) . . . . ?
C207 C208 C209 C218 -2.2(5) . . . . ?
C208 C209 C210 C211 -176.7(3) . . . . ?
C218 C209 C210 C211 0.9(5) . . . . ?
C209 C210 C211 C212 177.6(3) . . . . ?
C209 C210 C211 C216 -1.2(5) . . . . ?
C210 C211 C212 C213 -178.9(3) . . . . ?
C216 C211 C212 C213 -0.1(5) . . . . ?
C211 C212 C213 C214 -1.6(6) . . . . ?
C212 C213 C214 C215 2.0(6) . . . . ?
C213 C214 C215 C216 -0.6(6) . . . . ?
C210 C211 C216 C217 0.2(5) . . . . ?
C212 C211 C216 C217 -178.6(3) . . . . ?
C210 C211 C216 C215 -179.8(3) . . . . ?
C212 C211 C216 C215 1.4(5) . . . . ?
C214 C215 C216 C217 178.9(3) . . . . ?
C214 C215 C216 C211 -1.1(5) . . . . ?
C211 C216 C217 C218 1.1(5) . . . . ?
C215 C216 C217 C218 -179.0(3) . . . . ?
C216 C217 C218 C209 -1.3(5) . . . . ?
C216 C217 C218 C201 175.7(3) . . . . ?
C210 C209 C218 C217 0.4(5) . . . . ?
C208 C209 C218 C217 178.0(3) . . . . ?
C210 C209 C218 C201 -176.9(3) . . . . ?
C208 C209 C218 C201 0.7(5) . . . . ?
C206 C201 C218 C217 -175.8(3) . . . . ?
C202 C201 C218 C217 3.1(5) . . . . ?
C206 C201 C218 C209 1.2(5) . . . . ?
C202 C201 C218 C209 -179.9(3) . . . . ?
C204 C203 C219 N219 172.8(3) . . . . ?
C202 C203 C219 N219 -3.0(5) . . . . ?
C203 C219 N219 C222 179.0(3) . . . . ?
C203 C219 N219 Fe1 15.9(5) . . . . ?
O202 Fe1 N219 C219 -12.5(3) . . . . ?
O102 Fe1 N219 C219 -146.4(2) . . . . ?
N119 Fe1 N219 C219 119.2(3) . . . . ?
O202 Fe1 N219 C222 -177.0(2) . . . . ?
O102 Fe1 N219 C222 49.2(3) . . . . ?
N119 Fe1 N219 C222 -45.2(2) . . . . ?
C229 C220 C221 C222 176.7(3) . . . . ?
C225 C220 C221 C222 0.2(5) . . . . ?
C229 C220 C221 C121 4.0(5) . . . . ?
C225 C220 C221 C121 -172.5(3) . . . . ?
C122 C121 C221 C222 -72.6(4) . . . . ?
C120 C121 C221 C222 101.6(4) . . . . ?
C122 C121 C221 C220 100.1(4) . . . . ?
C120 C121 C221 C220 -85.7(4) . . . . ?
C220 C221 C222 C223 3.0(5) . . . . ?
C121 C221 C222 C223 175.7(3) . . . . ?
C220 C221 C222 N219 -166.9(3) . . . . ?
C121 C221 C222 N219 5.8(4) . . . . ?
C219 N219 C222 C221 -90.6(4) . . . . ?
Fe1 N219 C222 C221 74.5(3) . . . . ?
C219 N219 C222 C223 99.2(4) . . . . ?
Fe1 N219 C222 C223 -95.7(3) . . . . ?
C221 C222 C223 C224 -3.2(5) . . . . ?
N219 C222 C223 C224 166.7(3) . . . . ?
C222 C223 C224 C225 0.3(5) . . . . ?
C223 C224 C225 C226 -175.3(3) . . . . ?
C223 C224 C225 C220 2.8(5) . . . . ?
C229 C220 C225 C226 -1.4(5) . . . . ?
C221 C220 C225 C226 175.2(3) . . . . ?
C229 C220 C225 C224 -179.6(3) . . . . ?
C221 C220 C225 C224 -3.0(5) . . . . ?
C224 C225 C226 C227 178.4(3) . . . . ?
C220 C225 C226 C227 0.2(5) . . . . ?
C225 C226 C227 C228 0.5(6) . . . . ?
C226 C227 C228 C229 -0.1(6) . . . . ?
C227 C228 C229 C220 -1.2(5) . . . . ?
C221 C220 C229 C228 -174.6(3) . . . . ?
C225 C220 C229 C228 1.9(5) . . . . ?
