#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/14/7021400.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_7021400
loop_
_publ_author_name
'Wilson Née Sanyal, Rajni K'
'Brooker, Sally'
_publ_section_title
;
 Complexes of a porphyrin-like N4-donor Schiff-base macrocycle.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7913
_journal_page_last               7923
_journal_paper_doi               10.1039/c3dt33057e
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C22.15 H23.6 Fe N6 O0.35 S2'
_chemical_formula_weight         499.44
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 98.708(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.4220(12)
_cell_length_b                   13.2166(11)
_cell_length_c                   26.809(2)
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    92(2)
_cell_measurement_theta_max      24.778
_cell_measurement_theta_min      2.383
_cell_volume                     4700.9(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      92(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0671
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            69833
_diffrn_reflns_theta_full        26.49
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.843
_exptl_absorpt_correction_T_max  0.8769
_exptl_absorpt_correction_T_min  0.7512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE (Bruker AXS Inc.)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2074.4
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.103
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     610
_refine_ls_number_reflns         9639
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0555
_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)+(0.0766P)²+8.9839P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1533
_refine_ls_wR_factor_ref         0.1649
_reflns_number_gt                7248
_reflns_number_total             9639
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt33057e.txt
_cod_data_source_block           rkw541
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C22.15 H23.60 Fe N6 O0.35 S2'
_cod_database_code               7021400
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.26798(4) 0.77782(4) 0.97333(2) 0.02516(15) Uani 1 1 d . . .
N1 N 0.2789(2) 0.7903(2) 0.90493(12) 0.0238(7) Uani 1 1 d . . .
C1 C 0.3566(3) 0.8451(3) 0.88848(15) 0.0260(8) Uani 1 1 d . . .
C2 C 0.3966(3) 0.8167(3) 0.84499(16) 0.0310(9) Uani 1 1 d . . .
H2 H 0.3718 0.7579 0.8268 0.037 Uiso 1 1 calc R . .
C3 C 0.4714(3) 0.8733(3) 0.82842(17) 0.0380(10) Uani 1 1 d . . .
H3 H 0.4967 0.8543 0.7985 0.046 Uiso 1 1 calc R . .
C4 C 0.5103(3) 0.9589(3) 0.85543(19) 0.0425(11) Uani 1 1 d . . .
H4 H 0.5620 0.9977 0.8440 0.051 Uiso 1 1 calc R . .
C5 C 0.4735(3) 0.9866(3) 0.89845(18) 0.0384(10) Uani 1 1 d . . .
H5 H 0.5002 1.0447 0.9167 0.046 Uiso 1 1 calc R . .
C6 C 0.3971(3) 0.9307(3) 0.91590(16) 0.0308(9) Uani 1 1 d . . .
C7 C 0.3511(3) 0.9715(3) 0.95698(16) 0.0309(9) Uani 1 1 d . . .
H7 H 0.3675 1.0392 0.9670 0.037 Uiso 1 1 calc R . .
N2 N 0.2903(2) 0.9240(2) 0.98099(12) 0.0284(7) Uani 1 1 d . . .
C8 C 0.2344(3) 0.9861(3) 1.01330(15) 0.0331(9) Uani 1 1 d . . .
H8B H 0.1625 0.9885 0.9980 0.040 Uiso 1 1 calc R . .
H8A H 0.2608 1.0561 1.0144 0.040 Uiso 1 1 calc R . .
C9 C 0.2419(4) 0.9462(4) 1.06674(17) 0.0454(11) Uani 1 1 d . . .
H9A H 0.3139 0.9442 1.0819 0.055 Uiso 1 1 calc R . .
H9B H 0.2075 0.9944 1.0867 0.055 Uiso 1 1 calc R . .
C10 C 0.1977(4) 0.8436(4) 1.07112(17) 0.0444(11) Uani 1 1 d . . .
H10B H 0.1976 0.8280 1.1072 0.053 Uiso 1 1 calc R . .
H10A H 0.1268 0.8440 1.0542 0.053 Uiso 1 1 calc R . .
N3 N 0.2532(3) 0.7631(3) 1.04862(13) 0.0354(8) Uani 1 1 d . . .
H3X H 0.3187 0.7673 1.0657 0.042 Uiso 1 1 calc R . .
C11 C 0.2172(5) 0.6631(4) 1.0622(2) 0.0628(16) Uani 1 1 d . . .
H11B H 0.1506 0.6495 1.0420 0.075 Uiso 1 1 calc R . .
H11A H 0.2087 0.6633 1.0983 0.075 Uiso 1 1 calc R . .
C12 C 0.2889(5) 0.5808(4) 1.0534(2) 0.0672(17) Uani 1 1 d . . .
H12B H 0.3569 0.6000 1.0704 0.081 Uiso 1 1 calc R . .
H12A H 0.2691 0.5185 1.0699 0.081 Uiso 1 1 calc R . .
C13 C 0.2959(4) 0.5562(4) 0.99987(18) 0.0463(12) Uani 1 1 d . . .
H13A H 0.3679 0.5499 0.9962 0.056 Uiso 1 1 calc R . .
H13B H 0.2637 0.4896 0.9916 0.056 Uiso 1 1 calc R . .
N4 N 0.2480(2) 0.6319(2) 0.96279(13) 0.0300(7) Uani 1 1 d . . .
C14 C 0.1958(3) 0.5960(3) 0.92258(16) 0.0316(9) Uani 1 1 d . . .
H14 H 0.1780 0.5264 0.9225 0.038 Uiso 1 1 calc R . .
C15 C 0.1623(3) 0.6540(3) 0.87744(15) 0.0282(8) Uani 1 1 d . . .
C16 C 0.0917(3) 0.6105(3) 0.83884(17) 0.0375(10) Uani 1 1 d . . .
H16 H 0.0646 0.5456 0.8441 0.045 Uiso 1 1 calc R . .
C17 C 0.0612(3) 0.6594(4) 0.79388(17) 0.0382(10) Uani 1 1 d . . .
H17 H 0.0138 0.6290 0.7684 0.046 Uiso 1 1 calc R . .
C18 C 0.1012(3) 0.7545(3) 0.78637(17) 0.0376(10) Uani 1 1 d . . .
H18 H 0.0790 0.7900 0.7559 0.045 Uiso 1 1 calc R . .
C19 C 0.1721(3) 0.7976(3) 0.82237(15) 0.0290(9) Uani 1 1 d . . .
H19 H 0.1990 0.8621 0.8162 0.035 Uiso 1 1 calc R . .
C20 C 0.2057(3) 0.7477(3) 0.86820(15) 0.0257(8) Uani 1 1 d . . .
N50 N 0.4115(2) 0.7575(3) 0.99115(13) 0.0309(7) Uani 1 1 d . . .
C50 C 0.4978(3) 0.7488(3) 0.99219(15) 0.0275(8) Uani 1 1 d . . .
S50 S 0.61995(7) 0.73678(8) 0.99353(4) 0.0344(2) Uani 1 1 d . . .
N60 N 0.1238(2) 0.7969(2) 0.95991(12) 0.0289(7) Uani 1 1 d . . .
C60 C 0.0379(3) 0.8077(3) 0.95481(16) 0.0318(9) Uani 1 1 d . . .
S60 S -0.08432(9) 0.82427(13) 0.94845(6) 0.0615(4) Uani 1 1 d . . .
Fe2 Fe 0.42582(4) 0.45848(4) 1.23408(2) 0.02327(15) Uani 1 1 d . . .
N8 N 0.5669(2) 0.4592(2) 1.23710(12) 0.0238(7) Uani 1 1 d . . .
C21 C 0.6096(3) 0.4983(3) 1.19692(15) 0.0266(8) Uani 1 1 d . . .
C22 C 0.7004(3) 0.5528(3) 1.20461(17) 0.0316(9) Uani 1 1 d . . .
H22 H 0.7378 0.5569 1.2376 0.038 Uiso 1 1 calc R . .
C23 C 0.7366(3) 0.6005(3) 1.16498(17) 0.0355(10) Uani 1 1 d . . .
H23 H 0.7979 0.6375 1.1710 0.043 Uiso 1 1 calc R B .
C24 C 0.6835(3) 0.5946(3) 1.11642(18) 0.0411(11) Uani 1 1 d . . .
H24 H 0.7067 0.6300 1.0896 0.049 Uiso 1 1 calc R . .
C25 C 0.5969(3) 0.5370(3) 1.10737(17) 0.0375(10) Uani 1 1 d . . .
H25 H 0.5622 0.5304 1.0739 0.045 Uiso 1 1 calc R B .
C26 C 0.5595(3) 0.4879(3) 1.14721(15) 0.0292(9) Uani 1 1 d . . .
C27 C 0.4721(3) 0.4225(3) 1.13503(16) 0.0306(9) Uani 1 1 d . . .
H27 H 0.4573 0.3970 1.1016 0.037 Uiso 1 1 calc R B .
N9 N 0.4138(2) 0.3972(2) 1.16663(12) 0.0267(7) Uani 1 1 d . B .
C28 C 0.3357(3) 0.3212(3) 1.14945(17) 0.0350(9) Uani 1 1 d . . .
H28B H 0.3486 0.2595 1.1704 0.042 Uiso 1 1 calc R A 1
H28A H 0.3397 0.3025 1.1140 0.042 Uiso 1 1 calc R A 1
C29 C 0.2308(3) 0.3605(4) 1.15296(18) 0.0427(11) Uani 0.80 1 d P B 1
H29A H 0.1805 0.3114 1.1366 0.051 Uiso 0.80 1 calc PR B 1
H29B H 0.2203 0.4251 1.1342 0.051 Uiso 0.80 1 calc PR B 1
C30 C 0.2128(4) 0.3778(4) 1.2074(2) 0.0356(12) Uani 0.80 1 d P B 1
H30A H 0.1403 0.3916 1.2074 0.043 Uiso 0.80 1 calc PR B 1
H30B H 0.2299 0.3150 1.2270 0.043 Uiso 0.80 1 calc PR B 1
N10 N 0.2713(2) 0.4608(2) 1.23232(13) 0.0298(7) Uani 0.80 1 d P B 1
H10 H 0.2487 0.5186 1.2143 0.036 Uiso 0.80 1 calc PR B 1
C31 C 0.2439(4) 0.4753(4) 1.2846(2) 0.0330(12) Uani 0.80 1 d P B 1
H31A H 0.1707 0.4635 1.2830 0.040 Uiso 0.80 1 calc PR B 1
H31B H 0.2797 0.4236 1.3073 0.040 Uiso 0.80 1 calc PR B 1
C32 C 0.2680(3) 0.5742(4) 1.30612(17) 0.0434(11) Uani 0.80 1 d P B 1
H32A H 0.2475 0.5759 1.3401 0.052 Uiso 0.80 1 calc PR B 1
H32B H 0.2266 0.6249 1.2851 0.052 Uiso 0.80 1 calc PR B 1
C129 C 0.2308(3) 0.3605(4) 1.15296(18) 0.0427(11) Uani 0.20 1 d P B 2
H12C H 0.1946 0.3647 1.1180 0.051 Uiso 0.20 1 calc PR B 2
H12D H 0.1965 0.3074 1.1701 0.051 Uiso 0.20 1 calc PR B 2
C130 C 0.2154(16) 0.443(2) 1.1740(9) 0.047(6) Uani 0.20 1 d P B 2
H13C H 0.1419 0.4497 1.1736 0.057 Uiso 0.20 1 calc PR B 2
H13D H 0.2364 0.4982 1.1530 0.057 Uiso 0.20 1 calc PR B 2
N110 N 0.2713(2) 0.4608(2) 1.23232(13) 0.0298(7) Uani 0.20 1 d P B 2
H110 H 0.2577 0.4021 1.2492 0.036 Uiso 0.20 1 calc PR B 2
C131 C 0.2169(17) 0.5352(18) 1.2528(9) 0.042(5) Uani 0.20 1 d P B 2
H13E H 0.1493 0.5081 1.2559 0.050 Uiso 0.20 1 calc PR B 2
H13F H 0.2074 0.5933 1.2293 0.050 Uiso 0.20 1 calc PR B 2
C132 C 0.2680(3) 0.5742(4) 1.30612(17) 0.0434(11) Uani 0.20 1 d P B 2
H13G H 0.2282 0.6323 1.3156 0.052 Uiso 0.20 1 calc PR B 2
H13H H 0.2630 0.5198 1.3310 0.052 Uiso 0.20 1 calc PR B 2
C33 C 0.3772(3) 0.6067(3) 1.31116(19) 0.0419(11) Uani 1 1 d . . .
H33A H 0.3831 0.6632 1.2875 0.050 Uiso 1 1 calc R B 1
H33B H 0.3992 0.6319 1.3459 0.050 Uiso 1 1 calc R B 1
N11 N 0.4443(2) 0.5242(2) 1.30057(13) 0.0293(7) Uani 1 1 d . B .
C34 C 0.5178(3) 0.5025(3) 1.33523(16) 0.0320(9) Uani 1 1 d . . .
H34 H 0.5163 0.5297 1.3679 0.038 Uiso 1 1 calc R B .
C35 C 0.6026(3) 0.4398(3) 1.32831(15) 0.0284(8) Uani 1 1 d . B .
C36 C 0.6674(3) 0.4057(3) 1.37140(17) 0.0371(10) Uani 1 1 d . . .
H36 H 0.6499 0.4174 1.4040 0.045 Uiso 1 1 calc R B .
C37 C 0.7558(3) 0.3555(3) 1.36693(18) 0.0400(11) Uani 1 1 d . B .
H37 H 0.7975 0.3299 1.3960 0.048 Uiso 1 1 calc R . .
C38 C 0.7828(3) 0.3431(3) 1.31923(17) 0.0361(10) Uani 1 1 d . . .
H38 H 0.8450 0.3111 1.3161 0.043 Uiso 1 1 calc R B .
C39 C 0.7214(3) 0.3762(3) 1.27647(16) 0.0290(9) Uani 1 1 d . B .
H39 H 0.7412 0.3658 1.2443 0.035 Uiso 1 1 calc R . .
C40 C 0.6299(3) 0.4251(3) 1.27991(15) 0.0261(8) Uani 1 1 d . . .
N70 N 0.4121(2) 0.5895(2) 1.20175(13) 0.0280(7) Uani 1 1 d . B .
N80 N 0.4276(2) 0.3274(2) 1.26598(12) 0.0277(7) Uani 1 1 d . B .
C70 C 0.4182(4) 0.6680(4) 1.1818(2) 0.0223(11) Uani 0.80 1 d P B 1
S70 S 0.42821(10) 0.77992(9) 1.15760(5) 0.0346(3) Uani 0.80 1 d P B 1
C80 C 0.4263(5) 0.2468(5) 1.2843(3) 0.0238(14) Uani 0.80 1 d P B 1
S80 S 0.42625(11) 0.13507(10) 1.31038(6) 0.0381(3) Uani 0.80 1 d P B 1
C71 C 0.395(2) 0.675(2) 1.1961(10) 0.026(7) Uiso 0.20 1 d P B 2
S71 S 0.3713(8) 0.7950(8) 1.1808(4) 0.083(3) Uiso 0.20 1 d P B 2
C81 C 0.450(2) 0.264(2) 1.2947(11) 0.024(8) Uiso 0.20 1 d P B 2
S81 S 0.4751(6) 0.1676(6) 1.3342(3) 0.0586(18) Uiso 0.20 1 d P B 2
C90 C 0.5823(9) 0.1823(9) 1.4333(4) 0.022(2) Uiso 0.30 1 d P C 1
H90A H 0.6322 0.1767 1.4102 0.026 Uiso 0.30 1 calc PR C 1
H90B H 0.5723 0.2537 1.4409 0.026 Uiso 0.30 1 calc PR C 1
H90C H 0.5183 0.1529 1.4174 0.026 Uiso 0.30 1 calc PR C 1
O90 O 0.6176(9) 0.1291(9) 1.4788(4) 0.055(3) Uiso 0.30 1 d P C 1
H90 H 0.6181 0.1683 1.5035 0.066 Uiso 0.30 1 calc PR C 1
O100 O 0.5249(15) 0.006(2) 1.4992(10) 0.069(6) Uiso 0.20 1 d P . 2
O101 O 0.5551(13) 0.0534(13) 1.5519(7) 0.053(4) Uiso 0.20 1 d P D 3
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'
S S 0.1246 0.1234 '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'
O O 0.0106 0.0060 '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_publ_flag
N1 Fe1 N60 91.78(13) y
N1 Fe1 N50 91.81(14) y
N60 Fe1 N50 176.41(14) y
N1 Fe1 N4 88.57(14) y
N60 Fe1 N4 89.46(14) y
N50 Fe1 N4 90.45(14) y
N1 Fe1 N2 88.98(13) y
N60 Fe1 N2 91.35(13) y
N50 Fe1 N2 88.89(14) y
N4 Fe1 N2 177.44(14) y
N1 Fe1 N3 178.94(14) y
N60 Fe1 N3 87.27(14) y
N50 Fe1 N3 89.14(14) y
N4 Fe1 N3 90.96(14) y
N2 Fe1 N3 91.51(14) y
C1 N1 C20 117.7(3) ?
C1 N1 Fe1 122.0(3) ?
C20 N1 Fe1 120.2(2) ?
N1 C1 C2 121.4(3) ?
N1 C1 C6 119.9(3) ?
C2 C1 C6 118.7(4) ?
C3 C2 C1 120.7(4) ?
C3 C2 H2 119.7 ?
C1 C2 H2 119.7 ?
C2 C3 C4 120.3(4) ?
C2 C3 H3 119.8 ?
C4 C3 H3 119.8 ?
C5 C4 C3 119.8(4) ?
C5 C4 H4 120.1 ?
C3 C4 H4 120.1 ?
C4 C5 C6 121.0(4) ?
C4 C5 H5 119.5 ?
C6 C5 H5 119.5 ?
C5 C6 C1 119.5(4) ?
C5 C6 C7 118.5(4) ?
C1 C6 C7 121.3(4) ?
N2 C7 C6 125.5(4) ?
N2 C7 H7 117.3 ?
C6 C7 H7 117.3 ?
C7 N2 C8 116.3(3) ?
C7 N2 Fe1 122.0(3) ?
C8 N2 Fe1 121.7(3) ?
N2 C8 C9 113.2(3) ?
N2 C8 H8B 108.9 ?
C9 C8 H8B 108.9 ?
N2 C8 H8A 108.9 ?
C9 C8 H8A 108.9 ?
H8B C8 H8A 107.7 ?
C10 C9 C8 114.8(4) ?
C10 C9 H9A 108.6 ?
C8 C9 H9A 108.6 ?
C10 C9 H9B 108.6 ?
C8 C9 H9B 108.6 ?
H9A C9 H9B 107.5 ?
N3 C10 C9 113.0(4) ?
N3 C10 H10B 109.0 ?
C9 C10 H10B 109.0 ?
N3 C10 H10A 109.0 ?
C9 C10 H10A 109.0 ?
H10B C10 H10A 107.8 ?
C11 N3 C10 109.9(4) ?
C11 N3 Fe1 114.2(3) ?
C10 N3 Fe1 117.3(3) ?
C11 N3 H3X 104.6 ?
C10 N3 H3X 104.6 ?
Fe1 N3 H3X 104.6 ?
N3 C11 C12 111.8(5) ?
N3 C11 H11B 109.3 ?
C12 C11 H11B 109.3 ?
N3 C11 H11A 109.3 ?
C12 C11 H11A 109.3 ?
H11B C11 H11A 107.9 ?
C13 C12 C11 116.7(5) ?
C13 C12 H12B 108.1 ?
C11 C12 H12B 108.1 ?
C13 C12 H12A 108.1 ?
C11 C12 H12A 108.1 ?
H12B C12 H12A 107.3 ?
N4 C13 C12 114.4(4) ?
N4 C13 H13A 108.6 ?
C12 C13 H13A 108.6 ?
N4 C13 H13B 108.6 ?
C12 C13 H13B 108.7 ?
H13A C13 H13B 107.6 ?
C14 N4 C13 116.0(4) ?
C14 N4 Fe1 122.0(3) ?
C13 N4 Fe1 122.0(3) ?
N4 C14 C15 124.6(4) ?
N4 C14 H14 117.7 ?
C15 C14 H14 117.7 ?
C20 C15 C16 118.6(4) ?
C20 C15 C14 122.0(4) ?
C16 C15 C14 119.1(4) ?
C17 C16 C15 121.8(4) ?
C17 C16 H16 119.1 ?
C15 C16 H16 119.1 ?
C16 C17 C18 118.8(4) ?
C16 C17 H17 120.6 ?
C18 C17 H17 120.6 ?
C19 C18 C17 120.9(4) ?
C19 C18 H18 119.5 ?
C17 C18 H18 119.5 ?
C18 C19 C20 121.1(4) ?
C18 C19 H19 119.5 ?
C20 C19 H19 119.5 ?
N1 C20 C19 121.6(3) ?
N1 C20 C15 119.7(3) ?
C19 C20 C15 118.7(4) ?
C50 N50 Fe1 167.0(3) ?
N50 C50 S50 179.8(5) ?
C60 N60 Fe1 176.1(3) ?
N60 C60 S60 179.0(4) ?
N8 Fe2 N80 92.34(13) y
N8 Fe2 N70 92.40(13) y
N80 Fe2 N70 175.26(13) y
N8 Fe2 N11 88.31(14) y
N80 Fe2 N11 90.20(14) y
N70 Fe2 N11 90.08(14) y
N8 Fe2 N9 89.07(13) y
N80 Fe2 N9 91.78(13) y
N70 Fe2 N9 88.16(14) y
N11 Fe2 N9 176.78(14) y
N8 Fe2 N10 178.39(14) y
N80 Fe2 N10 88.20(13) y
N70 Fe2 N10 87.07(13) y
N11 Fe2 N10 90.17(14) y
N9 Fe2 N10 92.44(13) y
C40 N8 C21 119.1(3) ?
C40 N8 Fe2 121.0(2) ?
C21 N8 Fe2 119.8(2) ?
N8 C21 C22 121.8(4) ?
N8 C21 C26 120.1(3) ?
C22 C21 C26 118.0(4) ?
C23 C22 C21 121.2(4) ?
C23 C22 H22 119.4 ?
C21 C22 H22 119.4 ?
C22 C23 C24 120.2(4) ?
C22 C23 H23 119.9 ?
C24 C23 H23 119.9 ?
C25 C24 C23 119.7(4) ?
C25 C24 H24 120.2 ?
C23 C24 H24 120.2 ?
C24 C25 C26 120.6(4) ?
C24 C25 H25 119.7 ?
C26 C25 H25 119.7 ?
C25 C26 C21 120.0(4) ?
C25 C26 C27 118.2(4) ?
C21 C26 C27 121.7(4) ?
N9 C27 C26 124.0(4) ?
N9 C27 H27 118.0 ?
C26 C27 H27 118.0 ?
C27 N9 C28 116.6(3) ?
C27 N9 Fe2 121.8(3) ?
C28 N9 Fe2 121.6(3) ?
N9 C28 C29 111.7(3) ?
N9 C28 H28B 109.3 ?
C29 C28 H28B 109.3 ?
N9 C28 H28A 109.3 ?
C29 C28 H28A 109.3 ?
H28B C28 H28A 107.9 ?
C28 C29 C30 113.1(4) ?
C28 C29 H29A 109.0 ?
C30 C29 H29A 109.0 ?
C28 C29 H29B 109.0 ?
C30 C29 H29B 109.0 ?
H29A C29 H29B 107.8 ?
N10 C30 C29 113.5(4) ?
N10 C30 H30A 108.9 ?
C29 C30 H30A 108.9 ?
N10 C30 H30B 108.9 ?
C29 C30 H30B 108.9 ?
H30A C30 H30B 107.7 ?
C30 N10 C31 109.3(4) ?
C30 N10 Fe2 118.0(3) ?
C31 N10 Fe2 111.3(3) ?
C30 N10 H10 105.7 ?
C31 N10 H10 105.7 ?
Fe2 N10 H10 105.7 ?
C32 C31 N10 114.5(4) ?
C32 C31 H31A 108.6 ?
N10 C31 H31A 108.6 ?
C32 C31 H31B 108.6 ?
N10 C31 H31B 108.6 ?
H31A C31 H31B 107.6 ?
C31 C32 C33 116.5(4) ?
C31 C32 H32A 108.2 ?
C33 C32 H32A 108.2 ?
C31 C32 H32B 108.2 ?
C33 C32 H32B 108.2 ?
H32A C32 H32B 107.3 ?
H13C C130 H13D 107.1 ?
H13E C131 H13F 107.6 ?
N11 C33 C32 112.7(4) ?
N11 C33 H33A 109.1 ?
C32 C33 H33A 109.1 ?
N11 C33 H33B 109.1 ?
C32 C33 H33B 109.1 ?
H33A C33 H33B 107.8 ?
C34 N11 C33 116.9(4) ?
C34 N11 Fe2 122.5(3) ?
C33 N11 Fe2 120.4(3) ?
N11 C34 C35 124.8(4) ?
N11 C34 H34 117.6 ?
C35 C34 H34 117.6 ?
C36 C35 C40 119.6(4) ?
C36 C35 C34 118.6(4) ?
C40 C35 C34 121.1(4) ?
C37 C36 C35 120.9(4) ?
C37 C36 H36 119.5 ?
C35 C36 H36 119.5 ?
C36 C37 C38 119.0(4) ?
C36 C37 H37 120.5 ?
C38 C37 H37 120.5 ?
C39 C38 C37 121.4(4) ?
C39 C38 H38 119.3 ?
C37 C38 H38 119.3 ?
C38 C39 C40 120.7(4) ?
C38 C39 H39 119.6 ?
C40 C39 H39 119.6 ?
N8 C40 C39 121.5(3) ?
N8 C40 C35 120.1(3) ?
C39 C40 C35 118.3(4) ?
C71 N70 C70 26.6(11) ?
C71 N70 Fe2 159.5(13) ?
C70 N70 Fe2 170.4(4) ?
C81 N80 C80 22.3(13) ?
C81 N80 Fe2 159.7(14) ?
C80 N80 Fe2 178.0(5) ?
N70 C70 S70 176.5(5) ?
N80 C80 S80 179.1(7) ?
N70 C71 S71 173(2) ?
N80 C81 S81 176(2) ?
O90 C90 H90A 109.5 ?
O90 C90 H90B 109.5 ?
H90A C90 H90B 109.5 ?
O90 C90 H90C 109.5 ?
H90A C90 H90C 109.5 ?
H90B C90 H90C 109.5 ?
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 N1 1.869(3) . y
Fe1 N60 1.931(3) . y
Fe1 N50 1.932(3) . y
Fe1 N4 1.961(3) . y
Fe1 N2 1.962(3) . y
Fe1 N3 2.067(4) . y
N1 C1 1.395(5) . ?
N1 C20 1.400(5) . ?
C1 C2 1.406(6) . ?
C1 C6 1.413(6) . ?
C2 C3 1.379(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.401(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.372(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.400(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.446(6) . ?
C7 N2 1.278(5) . ?
C7 H7 0.9500 . ?
N2 C8 1.477(5) . ?
C8 C9 1.515(6) . ?
C8 H8B 0.9900 . ?
C8 H8A 0.9900 . ?
C9 C10 1.492(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N3 1.478(6) . ?
C10 H10B 0.9900 . ?
C10 H10A 0.9900 . ?
N3 C11 1.472(6) . ?
N3 H3X 0.9300 . ?
C11 C12 1.495(8) . ?
C11 H11B 0.9900 . ?
C11 H11A 0.9900 . ?
C12 C13 1.487(7) . ?
C12 H12B 0.9900 . ?
C12 H12A 0.9900 . ?
C13 N4 1.486(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
N4 C14 1.285(5) . ?
C14 C15 1.446(6) . ?
C14 H14 0.9500 . ?
C15 C20 1.407(5) . ?
C15 C16 1.415(6) . ?
C16 C17 1.374(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.393(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.373(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.407(5) . ?
C19 H19 0.9500 . ?
N50 C50 1.161(5) . ?
C50 S50 1.642(4) . ?
N60 C60 1.149(5) . ?
C60 S60 1.639(4) . ?
Fe2 N8 1.883(3) . y
Fe2 N80 1.931(3) . y
Fe2 N70 1.933(3) . y
Fe2 N11 1.964(3) . y
Fe2 N9 1.966(3) . y
Fe2 N10 2.068(3) . y
N8 C40 1.393(5) . ?
N8 C21 1.394(5) . ?
C21 C22 1.403(5) . ?
C21 C26 1.406(6) . ?
C22 C23 1.385(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.380(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.405(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.454(6) . ?
C27 N9 1.282(5) . ?
C27 H27 0.9500 . ?
N9 C28 1.474(5) . ?
C28 C29 1.518(6) . ?
C28 H28B 0.9900 . ?
C28 H28A 0.9900 . ?
C29 C30 1.533(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 N10 1.452(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
N10 C31 1.513(6) . ?
N10 H10 0.9300 . ?
C31 C32 1.446(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.514(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C130 H13C 0.9900 . ?
C130 H13D 0.9900 . ?
C131 H13E 0.9900 . ?
C131 H13F 0.9900 . ?
C33 N11 1.470(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
N11 C34 1.281(5) . ?
C34 C35 1.442(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.411(6) . ?
C35 C40 1.414(6) . ?
C36 C37 1.380(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.391(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.378(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.403(5) . ?
C39 H39 0.9500 . ?
N70 C71 1.15(3) . ?
N70 C70 1.176(6) . ?
N80 C81 1.15(3) . ?
N80 C80 1.173(7) . ?
C70 S70 1.628(5) . ?
C80 S80 1.635(6) . ?
C71 S71 1.66(3) . ?
C81 S81 1.66(3) . ?
C90 O90 1.426(16) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
O90 H90 0.8400 . ?
O100 O100 0.69(4) 3_658 ?
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
N3 H3X S70 0.93 2.68 3.468(4) 143.6
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
N60 Fe1 N1 C1 138.3(3)
N50 Fe1 N1 C1 -41.9(3)
N4 Fe1 N1 C1 -132.3(3)
N2 Fe1 N1 C1 47.0(3)
N3 Fe1 N1 C1 164(7)
N60 Fe1 N1 C20 -39.0(3)
N50 Fe1 N1 C20 140.9(3)
N4 Fe1 N1 C20 50.5(3)
N2 Fe1 N1 C20 -130.3(3)
N3 Fe1 N1 C20 -13(8)
C20 N1 C1 C2 -35.2(5)
Fe1 N1 C1 C2 147.4(3)
C20 N1 C1 C6 145.2(4)
Fe1 N1 C1 C6 -32.1(4)
N1 C1 C2 C3 178.1(4)
C6 C1 C2 C3 -2.3(6)
C1 C2 C3 C4 1.5(6)
C2 C3 C4 C5 -0.2(7)
C3 C4 C5 C6 -0.1(7)
C4 C5 C6 C1 -0.7(6)
C4 C5 C6 C7 -171.1(4)
N1 C1 C6 C5 -178.5(4)
C2 C1 C6 C5 1.9(6)
N1 C1 C6 C7 -8.5(6)
C2 C1 C6 C7 172.0(4)
C5 C6 C7 N2 -170.6(4)
C1 C6 C7 N2 19.2(6)
C6 C7 N2 C8 -166.4(4)
C6 C7 N2 Fe1 11.1(6)
N1 Fe1 N2 C7 -36.8(3)
N60 Fe1 N2 C7 -128.5(3)
N50 Fe1 N2 C7 55.0(3)
N4 Fe1 N2 C7 -20(3)
N3 Fe1 N2 C7 144.2(3)
N1 Fe1 N2 C8 140.6(3)
N60 Fe1 N2 C8 48.9(3)
N50 Fe1 N2 C8 -127.5(3)
N4 Fe1 N2 C8 157(3)
N3 Fe1 N2 C8 -38.4(3)
C7 N2 C8 C9 -128.7(4)
Fe1 N2 C8 C9 53.7(4)
N2 C8 C9 C10 -62.8(5)
C8 C9 C10 N3 66.4(5)
C9 C10 N3 C11 169.8(4)
C9 C10 N3 Fe1 -57.4(5)
N1 Fe1 N3 C11 53(8)
N60 Fe1 N3 C11 79.0(4)
N50 Fe1 N3 C11 -100.8(4)
N4 Fe1 N3 C11 -10.4(4)
N2 Fe1 N3 C11 170.3(4)
N1 Fe1 N3 C10 -78(8)
N60 Fe1 N3 C10 -51.8(3)
N50 Fe1 N3 C10 128.3(3)
N4 Fe1 N3 C10 -141.2(3)
N2 Fe1 N3 C10 39.4(3)
C10 N3 C11 C12 -163.7(4)
Fe1 N3 C11 C12 61.9(5)
N3 C11 C12 C13 -70.2(7)
C11 C12 C13 N4 13.1(7)
C12 C13 N4 C14 -137.4(5)
C12 C13 N4 Fe1 45.0(6)
N1 Fe1 N4 C14 -38.5(3)
N60 Fe1 N4 C14 53.3(3)
N50 Fe1 N4 C14 -130.3(3)
N2 Fe1 N4 C14 -55(3)
N3 Fe1 N4 C14 140.5(3)
N1 Fe1 N4 C13 138.9(3)
N60 Fe1 N4 C13 -129.3(3)
N50 Fe1 N4 C13 47.1(3)
N2 Fe1 N4 C13 122(3)
N3 Fe1 N4 C13 -42.0(3)
C13 N4 C14 C15 -165.5(4)
Fe1 N4 C14 C15 12.0(6)
N4 C14 C15 C20 17.4(6)
N4 C14 C15 C16 -169.7(4)
C20 C15 C16 C17 -3.1(6)
C14 C15 C16 C17 -176.3(4)
C15 C16 C17 C18 0.0(6)
C16 C17 C18 C19 2.1(6)
C17 C18 C19 C20 -0.9(6)
C1 N1 C20 C19 -36.3(5)
Fe1 N1 C20 C19 141.1(3)
C1 N1 C20 C15 145.2(3)
Fe1 N1 C20 C15 -37.4(4)
C18 C19 C20 N1 179.2(4)
C18 C19 C20 C15 -2.3(6)
C16 C15 C20 N1 -177.3(3)
C14 C15 C20 N1 -4.3(5)
C16 C15 C20 C19 4.2(5)
C14 C15 C20 C19 177.2(4)
N1 Fe1 N50 C50 4.5(15)
N60 Fe1 N50 C50 -178(59)
N4 Fe1 N50 C50 93.1(14)
N2 Fe1 N50 C50 -84.4(14)
N3 Fe1 N50 C50 -175.9(14)
Fe1 N50 C50 S50 41(100)
N1 Fe1 N60 C60 180(100)
N50 Fe1 N60 C60 2(6)
N4 Fe1 N60 C60 91(5)
N2 Fe1 N60 C60 -91(5)
N3 Fe1 N60 C60 0(5)
Fe1 N60 C60 S60 42(32)
N80 Fe2 N8 C40 -41.6(3)
N70 Fe2 N8 C40 138.6(3)
N11 Fe2 N8 C40 48.6(3)
N9 Fe2 N8 C40 -133.3(3)
N10 Fe2 N8 C40 68(5)
N80 Fe2 N8 C21 141.2(3)
N70 Fe2 N8 C21 -38.6(3)
N11 Fe2 N8 C21 -128.6(3)
N9 Fe2 N8 C21 49.5(3)
N10 Fe2 N8 C21 -109(5)
C40 N8 C21 C22 -33.8(5)
Fe2 N8 C21 C22 143.4(3)
C40 N8 C21 C26 149.2(4)
Fe2 N8 C21 C26 -33.6(4)
N8 C21 C22 C23 -173.0(3)
C26 C21 C22 C23 4.1(6)
C21 C22 C23 C24 -0.5(6)
C22 C23 C24 C25 -3.0(6)
C23 C24 C25 C26 2.8(6)
C24 C25 C26 C21 0.8(6)
C24 C25 C26 C27 -175.7(4)
N8 C21 C26 C25 172.9(3)
C22 C21 C26 C25 -4.2(6)
N8 C21 C26 C27 -10.7(6)
C22 C21 C26 C27 172.2(3)
C25 C26 C27 N9 -159.1(4)
C21 C26 C27 N9 24.4(6)
C26 C27 N9 C28 -173.2(4)
C26 C27 N9 Fe2 8.0(5)
N8 Fe2 N9 C27 -37.4(3)
N80 Fe2 N9 C27 -129.7(3)
N70 Fe2 N9 C27 55.0(3)
N11 Fe2 N9 C27 -2(3)
N10 Fe2 N9 C27 142.0(3)
N8 Fe2 N9 C28 143.9(3)
N80 Fe2 N9 C28 51.6(3)
N70 Fe2 N9 C28 -123.7(3)
N11 Fe2 N9 C28 179(100)
N10 Fe2 N9 C28 -36.7(3)
C27 N9 C28 C29 -122.9(4)
Fe2 N9 C28 C29 55.9(4)
N9 C28 C29 C30 -66.8(5)
C28 C29 C30 N10 68.4(6)
C29 C30 N10 C31 176.9(4)
C29 C30 N10 Fe2 -54.5(5)
N8 Fe2 N10 C30 -166(5)
N80 Fe2 N10 C30 -56.2(3)
N70 Fe2 N10 C30 123.5(3)
N11 Fe2 N10 C30 -146.4(3)
N9 Fe2 N10 C30 35.5(3)
N8 Fe2 N10 C31 -38(5)
N80 Fe2 N10 C31 71.4(3)
N70 Fe2 N10 C31 -108.8(3)
N11 Fe2 N10 C31 -18.8(3)
N9 Fe2 N10 C31 163.1(3)
C30 N10 C31 C32 -159.1(4)
Fe2 N10 C31 C32 68.6(5)
N10 C31 C32 C33 -57.8(6)
C31 C32 C33 N11 -9.4(6)
C32 C33 N11 C34 -123.6(4)
C32 C33 N11 Fe2 60.7(5)
N8 Fe2 N11 C34 -37.0(3)
N80 Fe2 N11 C34 55.3(3)
N70 Fe2 N11 C34 -129.4(3)
N9 Fe2 N11 C34 -73(2)
N10 Fe2 N11 C34 143.5(3)
N8 Fe2 N11 C33 138.4(3)
N80 Fe2 N11 C33 -129.2(3)
N70 Fe2 N11 C33 46.0(3)
N9 Fe2 N11 C33 103(2)
N10 Fe2 N11 C33 -41.1(3)
C33 N11 C34 C35 -166.4(4)
Fe2 N11 C34 C35 9.2(6)
N11 C34 C35 C36 -167.5(4)
N11 C34 C35 C40 22.0(6)
C40 C35 C36 C37 -1.8(6)
C34 C35 C36 C37 -172.4(4)
C35 C36 C37 C38 3.0(6)
C36 C37 C38 C39 -2.6(6)
C37 C38 C39 C40 1.0(6)
C21 N8 C40 C39 -36.2(5)
Fe2 N8 C40 C39 146.6(3)
C21 N8 C40 C35 143.5(4)
Fe2 N8 C40 C35 -33.7(4)
C38 C39 C40 N8 179.9(4)
C38 C39 C40 C35 0.2(6)
C36 C35 C40 N8 -179.5(3)
C34 C35 C40 N8 -9.1(5)
C36 C35 C40 C39 0.2(5)
C34 C35 C40 C39 170.6(4)
N8 Fe2 N70 C71 -113(4)
N80 Fe2 N70 C71 68(4)
N11 Fe2 N70 C71 -25(4)
N9 Fe2 N70 C71 158(4)
N10 Fe2 N70 C71 65(4)
N8 Fe2 N70 C70 6(2)
N80 Fe2 N70 C70 -172(2)
N11 Fe2 N70 C70 95(2)
N9 Fe2 N70 C70 -83(2)
N10 Fe2 N70 C70 -175(2)
N8 Fe2 N80 C81 51(5)
N70 Fe2 N80 C81 -131(5)
N11 Fe2 N80 C81 -38(5)
N9 Fe2 N80 C81 140(5)
N10 Fe2 N80 C81 -128(5)
N8 Fe2 N80 C80 -132(12)
N70 Fe2 N80 C80 46(13)
N11 Fe2 N80 C80 139(12)
N9 Fe2 N80 C80 -43(12)
N10 Fe2 N80 C80 49(12)
C71 N70 C70 S70 47(8)
Fe2 N70 C70 S70 -90(9)
C81 N80 C80 S80 -8(39)
Fe2 N80 C80 S80 174(100)
C70 N70 C71 S71 32(17)
Fe2 N70 C71 S71 -167(16)
C80 N80 C81 S81 -7(37)
Fe2 N80 C81 S81 173(37)
