#------------------------------------------------------------------------------
#$Date: 2023-09-07 08:44:46 +0300 (Thu, 07 Sep 2023) $
#$Revision: 286259 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/46/4314667.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_4314667
loop_
_publ_author_name
'Jeffrey W. Pavlik'
'Bruce C. Noll'
'Allen G. Oliver'
'Charles E. Schulz'
'W. Robert Scheidt'
_publ_section_title
;
 Hydrosulfide (HS-) Coordination in Iron Porphyrinates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1017
_journal_page_last               1026
_journal_paper_doi               10.1021/ic901853p
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C36 H45 Fe N4 S, C18 H36 N2 Na O6, 0.5(C6 H6)'
_chemical_formula_sum            'C57 H84 Fe N6 Na O6 S6'
_chemical_formula_weight         1060.224
_chemical_melting_point          ?
_chemical_name_common            '[Na(222)][Fe(OEP)(SH)]0.5C6H6'
_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                 116.6760(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.9682(4)
_cell_length_b                   23.7269(4)
_cell_length_c                   24.1203(6)
_cell_measurement_reflns_used    9147
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.6836
_cell_measurement_theta_min      2.2455
_cell_volume                     11234.2(4)
_computing_cell_refinement       'BRUKER APEX2'
_computing_data_collection       'BRUKER APEX2'
_computing_data_reduction        'BRUKER SAINT/XPREP'
_computing_molecular_graphics    ORTEP3
_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_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'φ and ω 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  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            398321
_diffrn_reflns_theta_full        31.49
_diffrn_reflns_theta_max         31.49
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.367
_exptl_absorpt_correction_T_max  0.8859
_exptl_absorpt_correction_T_min  0.8463
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Blessing, R.H. ACTA Cryst. (1995) A51, 33-38'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal pill'
_exptl_crystal_F_000             4552
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.34
_refine_diff_density_max         1.159
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1325
_refine_ls_number_reflns         37293
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0556P)²+9.1657P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1346
_reflns_number_gt                27137
_reflns_number_total             37293
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901853p_si_002_1.cif
_cod_data_source_block           feiioephs
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

2023-09-06
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C114 H168 Fe2 N12 Na2 O12 S2'
_cod_original_formula_weight         2120.448
_cod_original_formula_moiety
'2(C36 H45 Fe N4 S), 2(C18 H36 N2 Na O6), C6 H6'
_cod_original_formula_units_Z            4
_cod_database_code               4314667
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 0.212725(11) 0.111852(9) 0.342063(10) 0.01781(5) Uani 1 1 d . . .
S1 S 0.17735(2) 0.046357(18) 0.39733(2) 0.02486(8) Uani 1 1 d D . .
N11 N 0.20896(7) 0.19024(5) 0.38213(6) 0.0191(2) Uani 1 1 d . . .
N12 N 0.32025(7) 0.11965(6) 0.39069(6) 0.0195(2) Uani 1 1 d . . .
N13 N 0.23081(7) 0.06403(5) 0.27653(6) 0.0184(2) Uani 1 1 d . . .
N14 N 0.11964(7) 0.13607(5) 0.26661(6) 0.0177(2) Uani 1 1 d . . .
C111 C 0.11523(9) 0.30824(8) 0.41439(9) 0.0289(4) Uani 1 1 d . . .
H11A H 0.1313 0.3219 0.4575 0.035 Uiso 1 1 calc R . .
H11B H 0.0715 0.2883 0.4025 0.035 Uiso 1 1 calc R . .
C121 C 0.27697(9) 0.30853(7) 0.49768(8) 0.0232(3) Uani 1 1 d . . .
H12A H 0.3160 0.2896 0.5317 0.028 Uiso 1 1 calc R . .
H12B H 0.2491 0.3265 0.5156 0.028 Uiso 1 1 calc R . .
C131 C 0.48594(9) 0.17071(8) 0.52136(8) 0.0273(3) Uani 1 1 d . . .
H13A H 0.4713 0.2093 0.5253 0.033 Uiso 1 1 calc R . .
H13B H 0.5261 0.1739 0.5131 0.033 Uiso 1 1 calc R . .
C141 C 0.50118(9) 0.07275(9) 0.43930(9) 0.0342(4) Uani 1 1 d . . .
H14A H 0.5354 0.0727 0.4834 0.041 Uiso 1 1 calc R . .
H14B H 0.4933 0.0332 0.4246 0.041 Uiso 1 1 calc R . .
C151 C 0.33170(8) -0.03230(7) 0.22476(8) 0.0211(3) Uani 1 1 d . . .
H15A H 0.3113 -0.0682 0.2036 0.025 Uiso 1 1 calc R . .
H15B H 0.3692 -0.0415 0.2660 0.025 Uiso 1 1 calc R . .
C161 C 0.17568(9) -0.01737(7) 0.12780(7) 0.0219(3) Uani 1 1 d . . .
H16A H 0.1302 -0.0303 0.1215 0.026 Uiso 1 1 calc R . .
H16B H 0.2014 -0.0509 0.1257 0.026 Uiso 1 1 calc R . .
C171 C -0.03239(9) 0.10852(8) 0.11468(8) 0.0262(3) Uani 1 1 d . . .
H17A H -0.0101 0.1052 0.0871 0.031 Uiso 1 1 calc R . .
H17B H -0.0700 0.1361 0.0958 0.031 Uiso 1 1 calc R . .
C181 C -0.05175(8) 0.20731(7) 0.19587(8) 0.0229(3) Uani 1 1 d . . .
H18A H -0.0548 0.2177 0.2343 0.028 Uiso 1 1 calc R . .
H18B H -0.0931 0.1854 0.1694 0.028 Uiso 1 1 calc R . .
C112 C 0.10265(15) 0.35839(11) 0.37231(14) 0.0564(7) Uani 1 1 d . . .
H11C H 0.0691 0.3833 0.3760 0.085 Uiso 1 1 calc R . .
H11D H 0.0852 0.3455 0.3293 0.085 Uiso 1 1 calc R . .
H11E H 0.1454 0.3789 0.3842 0.085 Uiso 1 1 calc R . .
C122 C 0.30340(10) 0.35375(8) 0.46910(9) 0.0306(4) Uani 1 1 d . . .
H12C H 0.3307 0.3811 0.5011 0.046 Uiso 1 1 calc R . .
H12D H 0.2648 0.3730 0.4358 0.046 Uiso 1 1 calc R . .
H12E H 0.3317 0.3362 0.4520 0.046 Uiso 1 1 calc R . .
C132 C 0.50623(11) 0.13925(9) 0.58214(9) 0.0359(4) Uani 1 1 d . . .
H13C H 0.5431 0.1596 0.6159 0.054 Uiso 1 1 calc R . .
H13D H 0.5217 0.1013 0.5788 0.054 Uiso 1 1 calc R . .
H13E H 0.4669 0.1367 0.5909 0.054 Uiso 1 1 calc R . .
C142 C 0.52818(12) 0.10576(11) 0.40206(12) 0.0455(5) Uani 1 1 d . . .
H14C H 0.5708 0.0887 0.4066 0.068 Uiso 1 1 calc R . .
H14D H 0.5367 0.1447 0.4170 0.068 Uiso 1 1 calc R . .
H14E H 0.4947 0.1054 0.3582 0.068 Uiso 1 1 calc R . .
C152 C 0.36048(9) -0.00032(8) 0.18667(9) 0.0286(4) Uani 1 1 d . . .
H15C H 0.3950 -0.0235 0.1823 0.043 Uiso 1 1 calc R . .
H15D H 0.3813 0.0350 0.2078 0.043 Uiso 1 1 calc R . .
H15E H 0.3236 0.0081 0.1455 0.043 Uiso 1 1 calc R . .
C162 C 0.16679(11) 0.02293(8) 0.07513(8) 0.0314(4) Uani 1 1 d . . .
H16C H 0.1425 0.0036 0.0352 0.047 Uiso 1 1 calc R . .
H16D H 0.2116 0.0351 0.0802 0.047 Uiso 1 1 calc R . .
H16E H 0.1405 0.0559 0.0763 0.047 Uiso 1 1 calc R . .
C172 C -0.06184(9) 0.05110(8) 0.11901(9) 0.0321(4) Uani 1 1 d . . .
H17C H -0.0947 0.0388 0.0774 0.048 Uiso 1 1 calc R . .
H17D H -0.0848 0.0543 0.1456 0.048 Uiso 1 1 calc R . .
H17E H -0.0249 0.0234 0.1368 0.048 Uiso 1 1 calc R . .
C182 C -0.04984(10) 0.26094(8) 0.16166(10) 0.0335(4) Uani 1 1 d . . .
H18C H -0.0910 0.2832 0.1518 0.050 Uiso 1 1 calc R . .
H18D H -0.0477 0.2509 0.1232 0.050 Uiso 1 1 calc R . .
H18E H -0.0096 0.2832 0.1880 0.050 Uiso 1 1 calc R . .
C1A1 C 0.15131(8) 0.22085(6) 0.36901(7) 0.0197(3) Uani 1 1 d . . .
C1A2 C 0.26053(8) 0.21639(6) 0.43159(7) 0.0192(3) Uani 1 1 d . . .
C1A3 C 0.35645(8) 0.15450(7) 0.44024(7) 0.0215(3) Uani 1 1 d . . .
C1A4 C 0.36721(8) 0.08465(7) 0.38568(7) 0.0225(3) Uani 1 1 d . . .
C1A5 C 0.18290(8) 0.04756(6) 0.21877(7) 0.0178(3) Uani 1 1 d . . .
C1A6 C 0.29002(8) 0.03714(6) 0.28612(7) 0.0183(3) Uani 1 1 d . . .
C1A7 C 0.08697(8) 0.10848(6) 0.21118(7) 0.0184(3) Uani 1 1 d . . .
C1A8 C 0.07412(8) 0.17455(6) 0.26874(7) 0.0181(3) Uani 1 1 d . . .
C1B1 C 0.16620(8) 0.26706(7) 0.41296(7) 0.0214(3) Uani 1 1 d . . .
C1B2 C 0.23465(8) 0.26539(7) 0.45050(7) 0.0204(3) Uani 1 1 d . . .
C1B3 C 0.42891(9) 0.14142(8) 0.46724(8) 0.0261(3) Uani 1 1 d . . .
C1B4 C 0.43534(9) 0.09766(8) 0.43359(8) 0.0277(3) Uani 1 1 d . . .
C1B5 C 0.27883(8) 0.00147(6) 0.23315(7) 0.0182(3) Uani 1 1 d . . .
C1B6 C 0.21220(8) 0.00823(6) 0.19126(7) 0.0180(3) Uani 1 1 d . . .
C1B7 C 0.01824(8) 0.12998(7) 0.17668(7) 0.0195(3) Uani 1 1 d . . .
C1B8 C 0.00999(8) 0.17105(6) 0.21234(7) 0.0190(3) Uani 1 1 d . . .
C1M1 C 0.32832(8) 0.19891(7) 0.45918(7) 0.0212(3) Uani 1 1 d . . .
H1MA H 0.3587 0.2194 0.4947 0.025 Uiso 1 1 calc R . .
C1M2 C 0.35250(8) 0.04541(7) 0.33789(7) 0.0214(3) Uani 1 1 d . . .
H1MB H 0.3890 0.0220 0.3411 0.026 Uiso 1 1 calc R . .
C1M3 C 0.11611(8) 0.06705(7) 0.18970(7) 0.0193(3) Uani 1 1 d . . .
H1MC H 0.0872 0.0503 0.1509 0.023 Uiso 1 1 calc R . .
C1M4 C 0.08847(8) 0.21225(6) 0.31744(8) 0.0206(3) Uani 1 1 d . . .
H1MD H 0.0515 0.2345 0.3153 0.025 Uiso 1 1 calc R . .
Fe2 Fe 0.680551(12) 0.154659(9) 0.307600(11) 0.01970(5) Uani 1 1 d . . .
S2 S 0.63197(3) 0.218500(18) 0.35295(2) 0.02792(9) Uani 1 1 d D . .
N21 N 0.60254(7) 0.14259(6) 0.21687(6) 0.0200(2) Uani 1 1 d . . .
N24 N 0.65227(7) 0.07701(5) 0.33065(6) 0.0181(2) Uani 1 1 d . . .
N23 N 0.77984(7) 0.13595(6) 0.37666(7) 0.0217(3) Uani 1 1 d . . .
N22 N 0.72823(8) 0.20612(6) 0.26699(7) 0.0238(3) Uani 1 1 d . . .
C211 C 0.43900(9) 0.07906(9) 0.09968(8) 0.0307(4) Uani 1 1 d . . .
H22A H 0.4085 0.0998 0.0617 0.037 Uiso 1 1 calc R . .
H22B H 0.4146 0.0742 0.1253 0.037 Uiso 1 1 calc R . .
C212 C 0.45390(12) 0.02109(10) 0.08128(10) 0.0408(5) Uani 1 1 d . . .
H22C H 0.4110 0.0007 0.0582 0.061 Uiso 1 1 calc R . .
H22D H 0.4831 -0.0002 0.1187 0.061 Uiso 1 1 calc R . .
H22E H 0.4772 0.0255 0.0551 0.061 Uiso 1 1 calc R . .
C221 C 0.49742(10) 0.18038(9) 0.04949(8) 0.0312(4) Uani 1 1 d . . .
H21A H 0.5086 0.2210 0.0518 0.037 Uiso 1 1 calc R . .
H21B H 0.4472 0.1769 0.0303 0.037 Uiso 1 1 calc R . .
C222 C 0.52336(14) 0.15126(12) 0.00821(10) 0.0502(6) Uani 1 1 d . . .
H21C H 0.5024 0.1685 -0.0331 0.075 Uiso 1 1 calc R . .
H21D H 0.5114 0.1112 0.0047 0.075 Uiso 1 1 calc R . .
H21E H 0.5730 0.1553 0.0263 0.075 Uiso 1 1 calc R . .
C231 C 0.72876(13) 0.30492(8) 0.14533(10) 0.0362(4) Uani 1 1 d . . .
H28A H 0.7597 0.3378 0.1567 0.043 Uiso 1 1 calc R . .
H28B H 0.6816 0.3194 0.1288 0.043 Uiso 1 1 calc R . .
C232 C 0.73604(14) 0.27149(9) 0.09444(10) 0.0432(5) Uani 1 1 d . . .
H28C H 0.7248 0.2958 0.0583 0.065 Uiso 1 1 calc R . .
H28D H 0.7049 0.2392 0.0824 0.065 Uiso 1 1 calc R . .
H28E H 0.7830 0.2580 0.1100 0.065 Uiso 1 1 calc R . .
C241 C 0.86737(11) 0.30314(8) 0.27499(11) 0.0359(4) Uani 1 1 d . . .
H27A H 0.8674 0.3193 0.2372 0.043 Uiso 1 1 calc R . .
H27B H 0.9072 0.2778 0.2944 0.043 Uiso 1 1 calc R . .
C242 C 0.87458(12) 0.35063(9) 0.31996(12) 0.0435(5) Uani 1 1 d . . .
H27C H 0.9170 0.3712 0.3303 0.065 Uiso 1 1 calc R . .
H27D H 0.8756 0.3348 0.3579 0.065 Uiso 1 1 calc R . .
H27E H 0.8358 0.3764 0.3007 0.065 Uiso 1 1 calc R . .
C251 C 0.96344(10) 0.17241(8) 0.47889(9) 0.0317(4) Uani 1 1 d . . .
H26A H 0.9832 0.1667 0.5243 0.038 Uiso 1 1 calc R . .
H26B H 0.9609 0.2135 0.4711 0.038 Uiso 1 1 calc R . .
C252 C 1.01106(12) 0.14627(12) 0.45544(13) 0.0513(6) Uani 1 1 d . . .
H26C H 1.0562 0.1636 0.4769 0.077 Uiso 1 1 calc R . .
H26D H 0.9927 0.1527 0.4107 0.077 Uiso 1 1 calc R . .
H26E H 1.0148 0.1057 0.4637 0.077 Uiso 1 1 calc R . .
C261 C 0.90242(9) 0.06897(8) 0.52616(8) 0.0266(3) Uani 1 1 d . . .
H25A H 0.8735 0.0662 0.5479 0.032 Uiso 1 1 calc R . .
H25B H 0.9457 0.0873 0.5547 0.032 Uiso 1 1 calc R . .
C262 C 0.91785(10) 0.00949(8) 0.51128(9) 0.0301(4) Uani 1 1 d . . .
H25C H 0.9409 -0.0121 0.5498 0.045 Uiso 1 1 calc R . .
H25D H 0.9474 0.0118 0.4907 0.045 Uiso 1 1 calc R . .
H25E H 0.8751 -0.0093 0.4838 0.045 Uiso 1 1 calc R . .
C271 C 0.66261(9) -0.03793(7) 0.44257(8) 0.0232(3) Uani 1 1 d . . .
H24A H 0.6210 -0.0498 0.4455 0.028 Uiso 1 1 calc R . .
H24B H 0.6925 -0.0184 0.4817 0.028 Uiso 1 1 calc R . .
C272 C 0.69922(11) -0.09015(8) 0.43595(9) 0.0351(4) Uani 1 1 d . . .
H24C H 0.7107 -0.1149 0.4718 0.053 Uiso 1 1 calc R . .
H24D H 0.7411 -0.0788 0.4339 0.053 Uiso 1 1 calc R . .
H24E H 0.6695 -0.1103 0.3979 0.053 Uiso 1 1 calc R . .
C281 C 0.52331(9) -0.03283(8) 0.31646(8) 0.0279(3) Uani 1 1 d . . .
H23A H 0.4817 -0.0100 0.2934 0.033 Uiso 1 1 calc R . .
H23B H 0.5217 -0.0475 0.3542 0.033 Uiso 1 1 calc R . .
C282 C 0.52286(12) -0.08226(9) 0.27623(11) 0.0418(5) Uani 1 1 d . . .
H23C H 0.4817 -0.1049 0.2654 0.063 Uiso 1 1 calc R . .
H23D H 0.5632 -0.1057 0.2991 0.063 Uiso 1 1 calc R . .
H23E H 0.5233 -0.0681 0.2382 0.063 Uiso 1 1 calc R . .
C2A1 C 0.54954(8) 0.10532(7) 0.19977(7) 0.0197(3) Uani 1 1 d . . .
C2A2 C 0.58962(9) 0.17471(7) 0.16560(7) 0.0219(3) Uani 1 1 d . . .
C2A3 C 0.69779(10) 0.23062(7) 0.20940(8) 0.0246(3) Uani 1 1 d . . .
C2A4 C 0.79289(10) 0.22813(7) 0.29650(8) 0.0256(3) Uani 1 1 d . . .
C2A5 C 0.83748(9) 0.16733(7) 0.39093(8) 0.0237(3) Uani 1 1 d . . .
C2A6 C 0.79638(8) 0.09821(7) 0.42426(7) 0.0206(3) Uani 1 1 d . . .
C2A7 C 0.68559(8) 0.04790(6) 0.38548(7) 0.0184(3) Uani 1 1 d . . .
C2A8 C 0.59086(8) 0.05058(6) 0.29885(7) 0.0186(3) Uani 1 1 d . . .
C2B1 C 0.50170(8) 0.11347(7) 0.13516(7) 0.0226(3) Uani 1 1 d . . .
C2B2 C 0.52669(9) 0.15685(7) 0.11397(8) 0.0238(3) Uani 1 1 d . . .
C2B3 C 0.74454(11) 0.27083(7) 0.20275(9) 0.0286(4) Uani 1 1 d . . .
C2B4 C 0.80327(10) 0.26931(7) 0.25675(9) 0.0283(4) Uani 1 1 d . . .
C2B5 C 0.89251(9) 0.14861(7) 0.44925(8) 0.0250(3) Uani 1 1 d . . .
C2B6 C 0.86701(8) 0.10516(7) 0.46971(8) 0.0232(3) Uani 1 1 d . . .
C2B7 C 0.64315(8) 0.00259(6) 0.38947(7) 0.0194(3) Uani 1 1 d . . .
C2B8 C 0.58419(8) 0.00438(6) 0.33547(7) 0.0196(3) Uani 1 1 d . . .
C2M1 C 0.63344(9) 0.21683(7) 0.16341(8) 0.0240(3) Uani 1 1 d . . .
H2MD H 0.6172 0.2383 0.1263 0.029 Uiso 1 1 calc R . .
C2M2 C 0.84258(10) 0.21068(7) 0.35418(9) 0.0265(3) Uani 1 1 d . . .
H2MC H 0.8846 0.2305 0.3703 0.032 Uiso 1 1 calc R . .
C2M3 C 0.75213(8) 0.05859(6) 0.42907(7) 0.0201(3) Uani 1 1 d . . .
H2MB H 0.7693 0.0367 0.4659 0.024 Uiso 1 1 calc R . .
C2M4 C 0.54333(8) 0.06443(7) 0.23873(7) 0.0197(3) Uani 1 1 d . . .
H2MA H 0.5019 0.0437 0.2223 0.024 Uiso 1 1 calc R . .
Na30 Na 0.83323(3) -0.02151(3) 0.20984(3) 0.02144(13) Uani 1 1 d . . .
N301 N 0.91966(8) -0.10928(6) 0.26564(7) 0.0270(3) Uani 1 1 d . A .
N302 N 0.72859(8) 0.05883(6) 0.13481(7) 0.0243(3) Uani 1 1 d . A .
O301 O 0.78158(7) -0.11278(6) 0.16121(6) 0.0306(3) Uani 1 1 d . A .
O302 O 0.78228(7) -0.02905(6) 0.08308(6) 0.0298(3) Uani 1 1 d . A .
O303 O 0.95836(6) -0.00010(5) 0.26890(6) 0.0307(3) Uani 1 1 d . A .
O304 O 0.86940(7) 0.08396(5) 0.22403(6) 0.0260(2) Uani 1 1 d . A .
O35A O 0.85648(9) -0.02658(8) 0.31991(8) 0.0224(5) Uani 0.662(5) 1 d P A 1
O35B O 0.84309(18) -0.06673(16) 0.31381(15) 0.0228(10) Uani 0.338(5) 1 d P A 2
O36A O 0.72838(12) -0.0264(2) 0.22398(14) 0.0237(8) Uani 0.726(15) 1 d P A 1
O36B O 0.7369(3) -0.0008(5) 0.2368(3) 0.018(2) Uani 0.274(15) 1 d P A 2
C301 C 0.88809(12) -0.15998(8) 0.22875(9) 0.0382(5) Uani 1 1 d . . .
H30A H 0.9063 -0.1939 0.2550 0.046 Uiso 1 1 calc R A .
H30B H 0.8999 -0.1625 0.1938 0.046 Uiso 1 1 calc R . .
C302 C 0.81181(13) -0.15841(8) 0.20389(10) 0.0402(5) Uani 1 1 d . A .
H30C H 0.7924 -0.1945 0.1827 0.048 Uiso 1 1 calc R . .
H30D H 0.8003 -0.1545 0.2389 0.048 Uiso 1 1 calc R . .
C303 C 0.77203(11) -0.12629(9) 0.10111(9) 0.0346(4) Uani 1 1 d . . .
H30E H 0.7426 -0.1600 0.0856 0.042 Uiso 1 1 calc R A .
H30F H 0.8164 -0.1346 0.1016 0.042 Uiso 1 1 calc R . .
C304 C 0.73895(11) -0.07661(9) 0.05971(9) 0.0392(5) Uani 1 1 d . A .
H30G H 0.7314 -0.0849 0.0169 0.047 Uiso 1 1 calc R . .
H30H H 0.6942 -0.0688 0.0588 0.047 Uiso 1 1 calc R . .
C305 C 0.75173(10) 0.02158(9) 0.05049(9) 0.0315(4) Uani 1 1 d . . .
H30I H 0.7298 0.0139 0.0053 0.038 Uiso 1 1 calc R A .
H30J H 0.7877 0.0502 0.0592 0.038 Uiso 1 1 calc R . .
C306 C 0.69894(9) 0.04509(8) 0.06856(8) 0.0292(4) Uani 1 1 d . A .
H30K H 0.6786 0.0795 0.0440 0.035 Uiso 1 1 calc R . .
H30L H 0.6621 0.0171 0.0586 0.035 Uiso 1 1 calc R . .
C307 C 0.98325(10) -0.09594(9) 0.26253(10) 0.0332(4) Uani 1 1 d . . .
H30M H 0.9746 -0.0964 0.2186 0.040 Uiso 1 1 calc R A .
H30N H 1.0172 -0.1257 0.2846 0.040 Uiso 1 1 calc R . .
C308 C 1.01259(9) -0.03993(9) 0.29008(9) 0.0319(4) Uani 1 1 d . A .
H30O H 1.0344 -0.0422 0.3359 0.038 Uiso 1 1 calc R . .
H30P H 1.0474 -0.0284 0.2769 0.038 Uiso 1 1 calc R . .
C309 C 0.98199(10) 0.05519(8) 0.29077(10) 0.0372(5) Uani 1 1 d . . .
H30Q H 1.0020 0.0726 0.2654 0.045 Uiso 1 1 calc R A .
H30R H 1.0174 0.0538 0.3344 0.045 Uiso 1 1 calc R . .
C310 C 0.92264(11) 0.08883(8) 0.28587(9) 0.0350(4) Uani 1 1 d . A .
H31A H 0.9068 0.0746 0.3158 0.042 Uiso 1 1 calc R . .
H31B H 0.9359 0.1288 0.2957 0.042 Uiso 1 1 calc R . .
C311 C 0.81415(10) 0.12068(7) 0.21358(9) 0.0300(4) Uani 1 1 d . . .
H31C H 0.8303 0.1602 0.2218 0.036 Uiso 1 1 calc R A .
H31D H 0.7940 0.1109 0.2417 0.036 Uiso 1 1 calc R . .
C312 C 0.76187(10) 0.11422(7) 0.14712(10) 0.0303(4) Uani 1 1 d . A .
H31E H 0.7269 0.1440 0.1370 0.036 Uiso 1 1 calc R . .
H31F H 0.7842 0.1194 0.1198 0.036 Uiso 1 1 calc R . .
C313 C 0.92655(12) -0.11547(9) 0.32868(9) 0.0392(5) Uani 1 1 d . . .
H31G H 0.9726 -0.1303 0.3557 0.047 Uiso 1 1 calc R A .
H31H H 0.8932 -0.1439 0.3279 0.047 Uiso 1 1 calc R . .
C314 C 0.91610(10) -0.06224(12) 0.35706(8) 0.0420(5) Uani 1 1 d . A .
H31I H 0.9134 -0.0727 0.3956 0.050 Uiso 1 1 calc R B 1
H31J H 0.9574 -0.0387 0.3693 0.050 Uiso 1 1 calc R B 1
C315 C 0.80174(10) -0.03950(9) 0.33217(9) 0.0323(4) Uani 1 1 d . . .
H31K H 0.8109 -0.0245 0.3735 0.039 Uiso 1 1 calc R A 1
H31L H 0.7973 -0.0809 0.3333 0.039 Uiso 1 1 calc R A 1
C316 C 0.73755(11) -0.01580(12) 0.28515(9) 0.0433(5) Uani 1 1 d . A .
H31M H 0.6991 -0.0324 0.2903 0.052 Uiso 1 1 calc R C 1
H31N H 0.7373 0.0254 0.2915 0.052 Uiso 1 1 calc R C 1
C317 C 0.66889(9) -0.00144(9) 0.17782(10) 0.0323(4) Uani 1 1 d . . .
H31O H 0.6342 0.0000 0.1935 0.039 Uiso 1 1 calc R A 1
H31P H 0.6510 -0.0264 0.1410 0.039 Uiso 1 1 calc R A 1
C318 C 0.67638(9) 0.05695(8) 0.15723(9) 0.0283(3) Uani 1 1 d . A .
H31X H 0.6321 0.0693 0.1236 0.034 Uiso 1 1 calc R . .
H31Y H 0.6890 0.0834 0.1924 0.034 Uiso 1 1 calc R . .
Na40 Na 0.78766(3) 0.21830(3) 0.66650(3) 0.02173(13) Uani 1 1 d . . .
N401 N 0.77809(9) 0.23245(7) 0.55446(7) 0.0303(3) Uani 1 1 d . . .
N402 N 0.79844(7) 0.20746(6) 0.78042(7) 0.0240(3) Uani 1 1 d . . .
O401 O 0.90754(7) 0.22452(5) 0.66865(6) 0.0299(3) Uani 1 1 d . . .
O402 O 0.86430(7) 0.29233(6) 0.73519(6) 0.0297(3) Uani 1 1 d . . .
O403 O 0.72040(7) 0.30574(6) 0.61847(6) 0.0305(3) Uani 1 1 d . . .
O404 O 0.67015(7) 0.22384(5) 0.66774(6) 0.0276(3) Uani 1 1 d . . .
O405 O 0.72440(7) 0.13741(5) 0.59806(6) 0.0304(3) Uani 1 1 d . . .
O406 O 0.83824(6) 0.12542(5) 0.70999(6) 0.0252(2) Uani 1 1 d . . .
C401 C 0.84510(12) 0.24688(9) 0.55841(10) 0.0366(4) Uani 1 1 d . . .
H40A H 0.8534 0.2877 0.5669 0.044 Uiso 1 1 calc R . .
H40B H 0.8448 0.2390 0.5180 0.044 Uiso 1 1 calc R . .
C402 C 0.90247(11) 0.21402(9) 0.60873(10) 0.0352(4) Uani 1 1 d . . .
H40C H 0.8949 0.1732 0.5995 0.042 Uiso 1 1 calc R . .
H40D H 0.9460 0.2243 0.6085 0.042 Uiso 1 1 calc R . .
C403 C 0.94319(11) 0.27542(9) 0.69620(10) 0.0362(4) Uani 1 1 d . . .
H40E H 0.9240 0.3073 0.6670 0.043 Uiso 1 1 calc R . .
H40F H 0.9920 0.2716 0.7066 0.043 Uiso 1 1 calc R . .
C404 C 0.93532(10) 0.28572(9) 0.75351(10) 0.0362(4) Uani 1 1 d . . .
H40G H 0.9537 0.2535 0.7824 0.043 Uiso 1 1 calc R . .
H40H H 0.9604 0.3202 0.7747 0.043 Uiso 1 1 calc R . .
C405 C 0.84900(10) 0.30193(8) 0.78619(9) 0.0316(4) Uani 1 1 d . . .
H40I H 0.8032 0.3192 0.7706 0.038 Uiso 1 1 calc R . .
H40J H 0.8825 0.3288 0.8155 0.038 Uiso 1 1 calc R . .
C406 C 0.85065(10) 0.24783(8) 0.82005(8) 0.0298(4) Uani 1 1 d . . .
H40K H 0.8962 0.2303 0.8349 0.036 Uiso 1 1 calc R . .
H40L H 0.8434 0.2567 0.8568 0.036 Uiso 1 1 calc R . .
C407 C 0.72887(12) 0.27845(9) 0.52434(9) 0.0376(5) Uani 1 1 d . . .
H40M H 0.6820 0.2630 0.5062 0.045 Uiso 1 1 calc R . .
H40N H 0.7367 0.2944 0.4902 0.045 Uiso 1 1 calc R . .
C408 C 0.73516(13) 0.32487(8) 0.56967(10) 0.0378(5) Uani 1 1 d . . .
H40O H 0.7821 0.3402 0.5879 0.045 Uiso 1 1 calc R . .
H40P H 0.7035 0.3558 0.5470 0.045 Uiso 1 1 calc R . .
C409 C 0.64939(10) 0.30165(9) 0.60144(9) 0.0345(4) Uani 1 1 d . . .
H40Q H 0.6269 0.2756 0.5659 0.041 Uiso 1 1 calc R . .
H40R H 0.6275 0.3391 0.5894 0.041 Uiso 1 1 calc R . .
C410 C 0.64325(11) 0.27978(8) 0.65694(9) 0.0334(4) Uani 1 1 d . . .
H41A H 0.6693 0.3039 0.6935 0.040 Uiso 1 1 calc R . .
H41B H 0.5949 0.2795 0.6490 0.040 Uiso 1 1 calc R . .
C411 C 0.67279(10) 0.19905(8) 0.72249(9) 0.0304(4) Uani 1 1 d . . .
H41C H 0.6758 0.1576 0.7199 0.037 Uiso 1 1 calc R . .
H41D H 0.6301 0.2079 0.7252 0.037 Uiso 1 1 calc R . .
C412 C 0.73280(9) 0.21986(8) 0.78057(8) 0.0285(3) Uani 1 1 d . . .
H41E H 0.7286 0.2611 0.7842 0.034 Uiso 1 1 calc R . .
H41F H 0.7319 0.2019 0.8172 0.034 Uiso 1 1 calc R . .
C413 C 0.75276(11) 0.17941(9) 0.51981(8) 0.0357(4) Uani 1 1 d . . .
H41G H 0.7914 0.1532 0.5305 0.043 Uiso 1 1 calc R . .
H41H H 0.7331 0.1873 0.4748 0.043 Uiso 1 1 calc R . .
C414 C 0.69946(11) 0.15161(9) 0.53385(9) 0.0374(5) Uani 1 1 d . . .
H41I H 0.6601 0.1773 0.5216 0.045 Uiso 1 1 calc R . .
H41J H 0.6833 0.1169 0.5086 0.045 Uiso 1 1 calc R . .
C415 C 0.76197(11) 0.08596(8) 0.61412(9) 0.0316(4) Uani 1 1 d . . .
H41K H 0.7985 0.0870 0.6007 0.038 Uiso 1 1 calc R . .
H41L H 0.7315 0.0538 0.5933 0.038 Uiso 1 1 calc R . .
C416 C 0.79215(11) 0.07940(7) 0.68287(9) 0.0305(4) Uani 1 1 d . . .
H41M H 0.7559 0.0800 0.6965 0.037 Uiso 1 1 calc R . .
H41N H 0.8167 0.0431 0.6957 0.037 Uiso 1 1 calc R . .
C417 C 0.86799(10) 0.12639(8) 0.77602(8) 0.0286(4) Uani 1 1 d . . .
H41O H 0.9095 0.1501 0.7921 0.034 Uiso 1 1 calc R . .
H41P H 0.8819 0.0877 0.7920 0.034 Uiso 1 1 calc R . .
C418 C 0.81970(10) 0.14914(8) 0.80015(8) 0.0274(3) Uani 1 1 d . . .
H41Q H 0.7788 0.1248 0.7851 0.033 Uiso 1 1 calc R . .
H41R H 0.8424 0.1475 0.8460 0.033 Uiso 1 1 calc R . .
C(S1 C 0.47623(10) 0.38590(9) 0.46184(9) 0.0331(4) Uani 1 1 d . . .
H(SA H 0.4476 0.4036 0.4767 0.040 Uiso 1 1 calc R . .
C(S2 C 0.47852(10) 0.32767(10) 0.45937(10) 0.0379(4) Uani 1 1 d . . .
H(SB H 0.4519 0.3054 0.4730 0.045 Uiso 1 1 calc R . .
C(S3 C 0.51967(11) 0.30188(9) 0.43701(10) 0.0372(4) Uani 1 1 d . . .
H(SC H 0.5210 0.2619 0.4351 0.045 Uiso 1 1 calc R . .
C(S4 C 0.55873(11) 0.33422(9) 0.41753(9) 0.0344(4) Uani 1 1 d . . .
H(SD H 0.5868 0.3165 0.4021 0.041 Uiso 1 1 calc R . .
C(S5 C 0.55698(11) 0.39271(9) 0.42056(9) 0.0349(4) Uani 1 1 d . . .
H(SE H 0.5841 0.4150 0.4075 0.042 Uiso 1 1 calc R . .
C(S6 C 0.51541(10) 0.41829(9) 0.44269(9) 0.0325(4) Uani 1 1 d . . .
H(SF H 0.5139 0.4582 0.4447 0.039 Uiso 1 1 calc R . .
H2S H 0.5992(15) 0.1854(12) 0.3686(14) 0.072(10) Uiso 1 1 d D . .
H1S H 0.1455(14) 0.0815(11) 0.4174(13) 0.055(8) Uiso 1 1 d D . .
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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
N11 Fe1 N14 86.18(5) . . ?
N11 Fe1 N12 86.15(5) . . ?
N14 Fe1 N12 149.03(5) . . ?
N11 Fe1 N13 150.35(5) . . ?
N14 Fe1 N13 86.35(5) . . ?
N12 Fe1 N13 85.65(5) . . ?
N11 Fe1 S1 103.15(4) . . ?
N14 Fe1 S1 103.02(4) . . ?
N12 Fe1 S1 107.94(4) . . ?
N13 Fe1 S1 106.48(4) . . ?
Fe1 S1 H1S 98.8(12) . . ?
C1A1 N11 C1A2 106.18(13) . . ?
C1A1 N11 Fe1 125.68(10) . . ?
C1A2 N11 Fe1 127.54(10) . . ?
C1A4 N12 C1A3 106.05(13) . . ?
C1A4 N12 Fe1 126.39(10) . . ?
C1A3 N12 Fe1 126.78(11) . . ?
C1A6 N13 C1A5 105.99(12) . . ?
C1A6 N13 Fe1 127.10(10) . . ?
C1A5 N13 Fe1 126.39(10) . . ?
C1A7 N14 C1A8 106.48(12) . . ?
C1A7 N14 Fe1 126.24(10) . . ?
C1A8 N14 Fe1 125.96(10) . . ?
C1B1 C111 C112 114.35(17) . . ?
C1B1 C111 H11A 108.7 . . ?
C112 C111 H11A 108.7 . . ?
C1B1 C111 H11B 108.7 . . ?
C112 C111 H11B 108.7 . . ?
H11A C111 H11B 107.6 . . ?
C1B2 C121 C122 111.66(14) . . ?
C1B2 C121 H12A 109.3 . . ?
C122 C121 H12A 109.3 . . ?
C1B2 C121 H12B 109.3 . . ?
C122 C121 H12B 109.3 . . ?
H12A C121 H12B 107.9 . . ?
C1B3 C131 C132 112.13(16) . . ?
C1B3 C131 H13A 109.2 . . ?
C132 C131 H13A 109.2 . . ?
C1B3 C131 H13B 109.2 . . ?
C132 C131 H13B 109.2 . . ?
H13A C131 H13B 107.9 . . ?
C142 C141 C1B4 111.17(18) . . ?
C142 C141 H14A 109.4 . . ?
C1B4 C141 H14A 109.4 . . ?
C142 C141 H14B 109.4 . . ?
C1B4 C141 H14B 109.4 . . ?
H14A C141 H14B 108.0 . . ?
C1B5 C151 C152 111.74(14) . . ?
C1B5 C151 H15A 109.3 . . ?
C152 C151 H15A 109.3 . . ?
C1B5 C151 H15B 109.3 . . ?
C152 C151 H15B 109.3 . . ?
H15A C151 H15B 107.9 . . ?
C1B6 C161 C162 113.84(14) . . ?
C1B6 C161 H16A 108.8 . . ?
C162 C161 H16A 108.8 . . ?
C1B6 C161 H16B 108.8 . . ?
C162 C161 H16B 108.8 . . ?
H16A C161 H16B 107.7 . . ?
C1B7 C171 C172 112.44(15) . . ?
C1B7 C171 H17A 109.1 . . ?
C172 C171 H17A 109.1 . . ?
C1B7 C171 H17B 109.1 . . ?
C172 C171 H17B 109.1 . . ?
H17A C171 H17B 107.8 . . ?
C1B8 C181 C182 112.32(14) . . ?
C1B8 C181 H18A 109.1 . . ?
C182 C181 H18A 109.1 . . ?
C1B8 C181 H18B 109.1 . . ?
C182 C181 H18B 109.1 . . ?
H18A C181 H18B 107.9 . . ?
C111 C112 H11C 109.5 . . ?
C111 C112 H11D 109.5 . . ?
H11C C112 H11D 109.5 . . ?
C111 C112 H11E 109.5 . . ?
H11C C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
C121 C122 H12C 109.5 . . ?
C121 C122 H12D 109.5 . . ?
H12C C122 H12D 109.5 . . ?
C121 C122 H12E 109.5 . . ?
H12C C122 H12E 109.5 . . ?
H12D C122 H12E 109.5 . . ?
C131 C132 H13C 109.5 . . ?
C131 C132 H13D 109.5 . . ?
H13C C132 H13D 109.5 . . ?
C131 C132 H13E 109.5 . . ?
H13C C132 H13E 109.5 . . ?
H13D C132 H13E 109.5 . . ?
C141 C142 H14C 109.5 . . ?
C141 C142 H14D 109.5 . . ?
H14C C142 H14D 109.5 . . ?
C141 C142 H14E 109.5 . . ?
H14C C142 H14E 109.5 . . ?
H14D C142 H14E 109.5 . . ?
C151 C152 H15C 109.5 . . ?
C151 C152 H15D 109.5 . . ?
H15C C152 H15D 109.5 . . ?
C151 C152 H15E 109.5 . . ?
H15C C152 H15E 109.5 . . ?
H15D C152 H15E 109.5 . . ?
C161 C162 H16C 109.5 . . ?
C161 C162 H16D 109.5 . . ?
H16C C162 H16D 109.5 . . ?
C161 C162 H16E 109.5 . . ?
H16C C162 H16E 109.5 . . ?
H16D C162 H16E 109.5 . . ?
C171 C172 H17C 109.5 . . ?
C171 C172 H17D 109.5 . . ?
H17C C172 H17D 109.5 . . ?
C171 C172 H17E 109.5 . . ?
H17C C172 H17E 109.5 . . ?
H17D C172 H17E 109.5 . . ?
C181 C182 H18C 109.5 . . ?
C181 C182 H18D 109.5 . . ?
H18C C182 H18D 109.5 . . ?
C181 C182 H18E 109.5 . . ?
H18C C182 H18E 109.5 . . ?
H18D C182 H18E 109.5 . . ?
N11 C1A1 C1M4 124.78(14) . . ?
N11 C1A1 C1B1 110.43(13) . . ?
C1M4 C1A1 C1B1 124.55(14) . . ?
N11 C1A2 C1M1 124.71(14) . . ?
N11 C1A2 C1B2 110.37(13) . . ?
C1M1 C1A2 C1B2 124.92(14) . . ?
N12 C1A3 C1M1 124.69(14) . . ?
N12 C1A3 C1B3 110.47(14) . . ?
C1M1 C1A3 C1B3 124.68(15) . . ?
N12 C1A4 C1M2 124.74(14) . . ?
N12 C1A4 C1B4 110.36(14) . . ?
C1M2 C1A4 C1B4 124.67(15) . . ?
N13 C1A5 C1M3 124.85(14) . . ?
N13 C1A5 C1B6 110.58(13) . . ?
C1M3 C1A5 C1B6 124.54(14) . . ?
N13 C1A6 C1M2 124.29(14) . . ?
N13 C1A6 C1B5 110.37(13) . . ?
C1M2 C1A6 C1B5 125.26(14) . . ?
N14 C1A7 C1M3 125.03(14) . . ?
N14 C1A7 C1B7 110.30(13) . . ?
C1M3 C1A7 C1B7 124.63(14) . . ?
N14 C1A8 C1M4 124.42(14) . . ?
N14 C1A8 C1B8 110.04(13) . . ?
C1M4 C1A8 C1B8 125.52(14) . . ?
C1B2 C1B1 C1A1 106.37(14) . . ?
C1B2 C1B1 C111 128.05(15) . . ?
C1A1 C1B1 C111 125.57(15) . . ?
C1B1 C1B2 C1A2 106.54(14) . . ?
C1B1 C1B2 C121 127.30(15) . . ?
C1A2 C1B2 C121 125.87(15) . . ?
C1B4 C1B3 C1A3 106.28(14) . . ?
C1B4 C1B3 C131 126.62(16) . . ?
C1A3 C1B3 C131 127.10(15) . . ?
C1B3 C1B4 C1A4 106.83(15) . . ?
C1B3 C1B4 C141 126.47(16) . . ?
C1A4 C1B4 C141 126.23(15) . . ?
C1B6 C1B5 C1A6 106.47(13) . . ?
C1B6 C1B5 C151 127.02(14) . . ?
C1A6 C1B5 C151 126.36(14) . . ?
C1B5 C1B6 C1A5 106.58(13) . . ?
C1B5 C1B6 C161 127.75(14) . . ?
C1A5 C1B6 C161 125.62(14) . . ?
C1B8 C1B7 C1A7 106.74(13) . . ?
C1B8 C1B7 C171 128.58(14) . . ?
C1A7 C1B7 C171 124.66(14) . . ?
C1B7 C1B8 C1A8 106.44(13) . . ?
C1B7 C1B8 C181 127.03(14) . . ?
C1A8 C1B8 C181 126.48(14) . . ?
C1A2 C1M1 C1A3 127.06(15) . . ?
C1A2 C1M1 H1MA 116.5 . . ?
C1A3 C1M1 H1MA 116.5 . . ?
C1A6 C1M2 C1A4 126.92(15) . . ?
C1A6 C1M2 H1MB 116.5 . . ?
C1A4 C1M2 H1MB 116.5 . . ?
C1A5 C1M3 C1A7 127.14(14) . . ?
C1A5 C1M3 H1MC 116.4 . . ?
C1A7 C1M3 H1MC 116.4 . . ?
C1A8 C1M4 C1A1 127.05(14) . . ?
C1A8 C1M4 H1MD 116.5 . . ?
C1A1 C1M4 H1MD 116.5 . . ?
N24 Fe2 N21 87.50(5) . . ?
N24 Fe2 N23 86.00(5) . . ?
N21 Fe2 N23 149.35(5) . . ?
N24 Fe2 N22 153.83(5) . . ?
N21 Fe2 N22 86.47(6) . . ?
N23 Fe2 N22 86.32(6) . . ?
N24 Fe2 S2 100.93(4) . . ?
N21 Fe2 S2 103.90(4) . . ?
N23 Fe2 S2 106.75(4) . . ?
N22 Fe2 S2 105.23(4) . . ?
Fe2 S2 H2S 100.3(15) . . ?
C2A2 N21 C2A1 106.49(14) . . ?
C2A2 N21 Fe2 127.18(11) . . ?
C2A1 N21 Fe2 125.83(10) . . ?
C2A8 N24 C2A7 105.90(13) . . ?
C2A8 N24 Fe2 126.06(10) . . ?
C2A7 N24 Fe2 127.07(11) . . ?
C2A6 N23 C2A5 106.06(14) . . ?
C2A6 N23 Fe2 126.10(11) . . ?
C2A5 N23 Fe2 126.37(11) . . ?
C2A3 N22 C2A4 106.50(14) . . ?
C2A3 N22 Fe2 126.62(12) . . ?
C2A4 N22 Fe2 126.26(12) . . ?
C2B1 C211 C212 113.32(16) . . ?
C2B1 C211 H22A 108.9 . . ?
C212 C211 H22A 108.9 . . ?
C2B1 C211 H22B 108.9 . . ?
C212 C211 H22B 108.9 . . ?
H22A C211 H22B 107.7 . . ?
C211 C212 H22C 109.5 . . ?
C211 C212 H22D 109.5 . . ?
H22C C212 H22D 109.5 . . ?
C211 C212 H22E 109.5 . . ?
H22C C212 H22E 109.5 . . ?
H22D C212 H22E 109.5 . . ?
C2B2 C221 C222 113.49(16) . . ?
C2B2 C221 H21A 108.9 . . ?
C222 C221 H21A 108.9 . . ?
C2B2 C221 H21B 108.9 . . ?
C222 C221 H21B 108.9 . . ?
H21A C221 H21B 107.7 . . ?
C221 C222 H21C 109.5 . . ?
C221 C222 H21D 109.5 . . ?
H21C C222 H21D 109.5 . . ?
C221 C222 H21E 109.5 . . ?
H21C C222 H21E 109.5 . . ?
H21D C222 H21E 109.5 . . ?
C2B3 C231 C232 113.35(16) . . ?
C2B3 C231 H28A 108.9 . . ?
C232 C231 H28A 108.9 . . ?
C2B3 C231 H28B 108.9 . . ?
C232 C231 H28B 108.9 . . ?
H28A C231 H28B 107.7 . . ?
C231 C232 H28C 109.5 . . ?
C231 C232 H28D 109.5 . . ?
H28C C232 H28D 109.5 . . ?
C231 C232 H28E 109.5 . . ?
H28C C232 H28E 109.5 . . ?
H28D C232 H28E 109.5 . . ?
C2B4 C241 C242 112.80(17) . . ?
C2B4 C241 H27A 109.0 . . ?
C242 C241 H27A 109.0 . . ?
C2B4 C241 H27B 109.0 . . ?
C242 C241 H27B 109.0 . . ?
H27A C241 H27B 107.8 . . ?
C241 C242 H27C 109.5 . . ?
C241 C242 H27D 109.5 . . ?
H27C C242 H27D 109.5 . . ?
C241 C242 H27E 109.5 . . ?
H27C C242 H27E 109.5 . . ?
H27D C242 H27E 109.5 . . ?
C2B5 C251 C252 114.07(16) . . ?
C2B5 C251 H26A 108.7 . . ?
C252 C251 H26A 108.7 . . ?
C2B5 C251 H26B 108.7 . . ?
C252 C251 H26B 108.7 . . ?
H26A C251 H26B 107.6 . . ?
C251 C252 H26C 109.5 . . ?
C251 C252 H26D 109.5 . . ?
H26C C252 H26D 109.5 . . ?
C251 C252 H26E 109.5 . . ?
H26C C252 H26E 109.5 . . ?
H26D C252 H26E 109.5 . . ?
C2B6 C261 C262 113.23(14) . . ?
C2B6 C261 H25A 108.9 . . ?
C262 C261 H25A 108.9 . . ?
C2B6 C261 H25B 108.9 . . ?
C262 C261 H25B 108.9 . . ?
H25A C261 H25B 107.7 . . ?
C261 C262 H25C 109.5 . . ?
C261 C262 H25D 109.5 . . ?
H25C C262 H25D 109.5 . . ?
C261 C262 H25E 109.5 . . ?
H25C C262 H25E 109.5 . . ?
H25D C262 H25E 109.5 . . ?
C2B7 C271 C272 113.11(14) . . ?
C2B7 C271 H24A 109.0 . . ?
C272 C271 H24A 109.0 . . ?
C2B7 C271 H24B 109.0 . . ?
C272 C271 H24B 109.0 . . ?
H24A C271 H24B 107.8 . . ?
C271 C272 H24C 109.5 . . ?
C271 C272 H24D 109.5 . . ?
H24C C272 H24D 109.5 . . ?
C271 C272 H24E 109.5 . . ?
H24C C272 H24E 109.5 . . ?
H24D C272 H24E 109.5 . . ?
C2B8 C281 C282 113.63(17) . . ?
C2B8 C281 H23A 108.8 . . ?
C282 C281 H23A 108.8 . . ?
C2B8 C281 H23B 108.8 . . ?
C282 C281 H23B 108.8 . . ?
H23A C281 H23B 107.7 . . ?
C281 C282 H23C 109.5 . . ?
C281 C282 H23D 109.5 . . ?
H23C C282 H23D 109.5 . . ?
C281 C282 H23E 109.5 . . ?
H23C C282 H23E 109.5 . . ?
H23D C282 H23E 109.5 . . ?
N21 C2A1 C2M4 124.85(14) . . ?
N21 C2A1 C2B1 110.23(14) . . ?
C2M4 C2A1 C2B1 124.91(15) . . ?
N21 C2A2 C2M1 124.20(16) . . ?
N21 C2A2 C2B2 110.16(15) . . ?
C2M1 C2A2 C2B2 125.57(15) . . ?
N22 C2A3 C2M1 124.61(15) . . ?
N22 C2A3 C2B3 109.92(16) . . ?
C2M1 C2A3 C2B3 125.39(16) . . ?
N22 C2A4 C2M2 124.69(16) . . ?
N22 C2A4 C2B4 110.17(16) . . ?
C2M2 C2A4 C2B4 125.00(17) . . ?
N23 C2A5 C2M2 124.67(16) . . ?
N23 C2A5 C2B5 110.48(15) . . ?
C2M2 C2A5 C2B5 124.85(16) . . ?
N23 C2A6 C2M3 125.30(15) . . ?
N23 C2A6 C2B6 110.47(14) . . ?
C2M3 C2A6 C2B6 124.22(15) . . ?
N24 C2A7 C2M3 124.14(14) . . ?
N24 C2A7 C2B7 110.76(13) . . ?
C2M3 C2A7 C2B7 125.00(14) . . ?
N24 C2A8 C2M4 124.39(14) . . ?
N24 C2A8 C2B8 110.32(13) . . ?
C2M4 C2A8 C2B8 125.21(14) . . ?
C2B2 C2B1 C2A1 106.43(15) . . ?
C2B2 C2B1 C211 128.13(15) . . ?
C2A1 C2B1 C211 125.41(15) . . ?
C2B1 C2B2 C2A2 106.68(14) . . ?
C2B1 C2B2 C221 127.62(17) . . ?
C2A2 C2B2 C221 125.65(16) . . ?
C2B4 C2B3 C2A3 106.75(15) . . ?
C2B4 C2B3 C231 128.54(18) . . ?
C2A3 C2B3 C231 124.69(18) . . ?
C2B3 C2B4 C2A4 106.64(16) . . ?
C2B3 C2B4 C241 128.75(17) . . ?
C2A4 C2B4 C241 124.60(18) . . ?
C2B6 C2B5 C2A5 106.40(15) . . ?
C2B6 C2B5 C251 128.12(17) . . ?
C2A5 C2B5 C251 125.46(17) . . ?
C2B5 C2B6 C2A6 106.58(15) . . ?
C2B5 C2B6 C261 129.09(16) . . ?
C2A6 C2B6 C261 124.31(15) . . ?
C2B8 C2B7 C2A7 106.02(13) . . ?
C2B8 C2B7 C271 128.23(15) . . ?
C2A7 C2B7 C271 125.74(14) . . ?
C2B7 C2B8 C2A8 106.96(14) . . ?
C2B7 C2B8 C281 127.63(14) . . ?
C2A8 C2B8 C281 125.40(14) . . ?
C2A3 C2M1 C2A2 127.34(15) . . ?
C2A3 C2M1 H2MD 116.3 . . ?
C2A2 C2M1 H2MD 116.3 . . ?
C2A4 C2M2 C2A5 127.18(17) . . ?
C2A4 C2M2 H2MC 116.4 . . ?
C2A5 C2M2 H2MC 116.4 . . ?
C2A7 C2M3 C2A6 126.64(15) . . ?
C2A7 C2M3 H2MB 116.7 . . ?
C2A6 C2M3 H2MB 116.7 . . ?
C2A8 C2M4 C2A1 127.52(15) . . ?
C2A8 C2M4 H2MA 116.2 . . ?
C2A1 C2M4 H2MA 116.2 . . ?
O35A Na30 O36A 66.82(8) . . ?
O35A Na30 O301 107.19(6) . . ?
O36A Na30 O301 76.58(14) . . ?
O35A Na30 O303 75.83(6) . . ?
O36A Na30 O303 141.13(10) . . ?
O301 Na30 O303 126.54(5) . . ?
O35A Na30 O36B 61.70(14) . . ?
O36A Na30 O36B 15.37(19) . . ?
O301 Na30 O36B 91.9(3) . . ?
O303 Na30 O36B 130.1(3) . . ?
O35A Na30 O304 90.11(6) . . ?
O36A Na30 O304 105.98(14) . . ?
O301 Na30 O304 161.72(5) . . ?
O303 Na30 O304 62.59(4) . . ?
O36B Na30 O304 91.2(3) . . ?
O35A Na30 O35B 21.94(9) . . ?
O36A Na30 O35B 62.36(9) . . ?
O301 Na30 O35B 85.39(9) . . ?
O303 Na30 O35B 86.64(9) . . ?
O36B Na30 O35B 63.69(13) . . ?
O304 Na30 O35B 112.04(9) . . ?
O35A Na30 N301 70.78(6) . . ?
O36A Na30 N301 112.31(10) . . ?
O301 Na30 N301 68.69(5) . . ?
O303 Na30 N301 62.20(5) . . ?
O36B Na30 N301 119.96(16) . . ?
O304 Na30 N301 124.40(5) . . ?
O35B Na30 N301 58.71(8) . . ?
O35A Na30 O302 167.45(6) . . ?
O36A Na30 O302 102.15(8) . . ?
O301 Na30 O302 63.00(5) . . ?
O303 Na30 O302 116.02(5) . . ?
O36B Na30 O302 109.21(17) . . ?
O304 Na30 O302 99.02(5) . . ?
O35B Na30 O302 147.87(9) . . ?
N301 Na30 O302 110.13(5) . . ?
O35A Na30 N302 115.14(6) . . ?
O36A Na30 N302 65.97(8) . . ?
O301 Na30 N302 102.24(5) . . ?
O303 Na30 N302 125.28(5) . . ?
O36B Na30 N302 60.84(13) . . ?
O304 Na30 N302 63.94(4) . . ?
O35B Na30 N302 124.14(8) . . ?
N301 Na30 N302 170.71(5) . . ?
O302 Na30 N302 62.44(4) . . ?
C313 N301 C307 114.67(16) . . ?
C313 N301 C301 110.26(15) . . ?
C307 N301 C301 110.27(16) . . ?
C313 N301 Na30 108.22(13) . . ?
C307 N301 Na30 106.12(11) . . ?
C301 N301 Na30 106.90(11) . . ?
C306 N302 C312 110.90(15) . . ?
C306 N302 C318 110.82(15) . . ?
C312 N302 C318 110.63(14) . . ?
C306 N302 Na30 111.89(10) . . ?
C312 N302 Na30 106.16(10) . . ?
C318 N302 Na30 106.27(10) . . ?
C303 O301 C302 112.00(15) . . ?
C303 O301 Na30 120.76(12) . . ?
C302 O301 Na30 110.69(10) . . ?
C304 O302 C305 112.63(15) . . ?
C304 O302 Na30 111.03(12) . . ?
C305 O302 Na30 114.42(11) . . ?
C309 O303 C308 111.83(14) . . ?
C309 O303 Na30 121.36(11) . . ?
C308 O303 Na30 126.50(11) . . ?
C311 O304 C310 111.67(15) . . ?
C311 O304 Na30 112.34(10) . . ?
C310 O304 Na30 105.89(10) . . ?
C315 O35A C314 111.08(17) . . ?
C315 O35A Na30 117.15(13) . . ?
C314 O35A Na30 112.27(12) . . ?
C315 O35B C314 114.5(3) . . ?
C315 O35B Na30 109.8(2) . . ?
C314 O35B Na30 104.0(2) . . ?
C317 O36A C316 113.2(3) . . ?
C317 O36A Na30 117.39(14) . . ?
C316 O36A Na30 115.3(2) . . ?
C316 O36B C317 118.3(5) . . ?
C316 O36B Na30 122.7(3) . . ?
C317 O36B Na30 109.9(4) . . ?
N301 C301 C302 111.02(17) . . ?
N301 C301 H30A 109.4 . . ?
C302 C301 H30A 109.4 . . ?
N301 C301 H30B 109.4 . . ?
C302 C301 H30B 109.4 . . ?
H30A C301 H30B 108.0 . . ?
O301 C302 C301 112.22(16) . . ?
O301 C302 H30C 109.2 . . ?
C301 C302 H30C 109.2 . . ?
O301 C302 H30D 109.2 . . ?
C301 C302 H30D 109.2 . . ?
H30C C302 H30D 107.9 . . ?
O301 C303 C304 108.06(16) . . ?
O301 C303 H30E 110.1 . . ?
C304 C303 H30E 110.1 . . ?
O301 C303 H30F 110.1 . . ?
C304 C303 H30F 110.1 . . ?
H30E C303 H30F 108.4 . . ?
O302 C304 C303 108.74(15) . . ?
O302 C304 H30G 109.9 . . ?
C303 C304 H30G 109.9 . . ?
O302 C304 H30H 109.9 . . ?
C303 C304 H30H 109.9 . . ?
H30G C304 H30H 108.3 . . ?
O302 C305 C306 112.48(15) . . ?
O302 C305 H30I 109.1 . . ?
C306 C305 H30I 109.1 . . ?
O302 C305 H30J 109.1 . . ?
C306 C305 H30J 109.1 . . ?
H30I C305 H30J 107.8 . . ?
N302 C306 C305 111.85(15) . . ?
N302 C306 H30K 109.2 . . ?
C305 C306 H30K 109.2 . . ?
N302 C306 H30L 109.2 . . ?
C305 C306 H30L 109.2 . . ?
H30K C306 H30L 107.9 . . ?
N301 C307 C308 113.52(15) . . ?
N301 C307 H30M 108.9 . . ?
C308 C307 H30M 108.9 . . ?
N301 C307 H30N 108.9 . . ?
C308 C307 H30N 108.9 . . ?
H30M C307 H30N 107.7 . . ?
O303 C308 C307 107.82(15) . . ?
O303 C308 H30O 110.1 . . ?
C307 C308 H30O 110.1 . . ?
O303 C308 H30P 110.1 . . ?
C307 C308 H30P 110.1 . . ?
H30O C308 H30P 108.5 . . ?
O303 C309 C310 107.72(15) . . ?
O303 C309 H30Q 110.2 . . ?
C310 C309 H30Q 110.2 . . ?
O303 C309 H30R 110.2 . . ?
C310 C309 H30R 110.2 . . ?
H30Q C309 H30R 108.5 . . ?
O304 C310 C309 108.49(16) . . ?
O304 C310 H31A 110.0 . . ?
C309 C310 H31A 110.0 . . ?
O304 C310 H31B 110.0 . . ?
C309 C310 H31B 110.0 . . ?
H31A C310 H31B 108.4 . . ?
O304 C311 C312 108.02(14) . . ?
O304 C311 H31C 110.1 . . ?
C312 C311 H31C 110.1 . . ?
O304 C311 H31D 110.1 . . ?
C312 C311 H31D 110.1 . . ?
H31C C311 H31D 108.4 . . ?
N302 C312 C311 112.31(15) . . ?
N302 C312 H31E 109.1 . . ?
C311 C312 H31E 109.1 . . ?
N302 C312 H31F 109.1 . . ?
C311 C312 H31F 109.1 . . ?
H31E C312 H31F 107.9 . . ?
N301 C313 C314 114.98(17) . . ?
N301 C313 H31G 108.5 . . ?
C314 C313 H31G 108.5 . . ?
N301 C313 H31H 108.5 . . ?
C314 C313 H31H 108.5 . . ?
H31G C313 H31H 107.5 . . ?
O35B C314 O35A 39.16(16) . . ?
O35B C314 C313 87.5(2) . . ?
O35A C314 C313 118.73(17) . . ?
O35B C314 H31I 98.2 . . ?
O35A C314 H31I 107.6 . . ?
C313 C314 H31I 107.6 . . ?
O35B C314 H31J 144.4 . . ?
O35A C314 H31J 107.6 . . ?
C313 C314 H31J 107.6 . . ?
H31I C314 H31J 107.1 . . ?
O35B C315 O35A 42.29(18) . . ?
O35B C315 C316 119.2(2) . . ?
O35A C315 C316 111.87(17) . . ?
O35B C315 H31K 130.1 . . ?
O35A C315 H31K 109.2 . . ?
C316 C315 H31K 109.2 . . ?
O35B C315 H31L 67.7 . . ?
O35A C315 H31L 109.2 . . ?
C316 C315 H31L 109.2 . . ?
H31K C315 H31L 107.9 . . ?
O36B C316 O36A 28.2(5) . . ?
O36B C316 C315 116.6(3) . . ?
O36A C316 C315 111.96(18) . . ?
O36B C316 H31M 126.5 . . ?
O36A C316 H31M 109.2 . . ?
C315 C316 H31M 109.2 . . ?
O36B C316 H31N 82.0 . . ?
O36A C316 H31N 109.2 . . ?
C315 C316 H31N 109.2 . . ?
H31M C316 H31N 107.9 . . ?
O36A C317 C318 116.6(3) . . ?
O36A C317 O36B 25.9(3) . . ?
C318 C317 O36B 95.2(4) . . ?
O36A C317 H31O 108.1 . . ?
C318 C317 H31O 108.1 . . ?
O36B C317 H31O 104.0 . . ?
O36A C317 H31P 108.1 . . ?
C318 C317 H31P 108.1 . . ?
O36B C317 H31P 132.0 . . ?
H31O C317 H31P 107.3 . . ?
N302 C318 C317 111.58(14) . . ?
N302 C318 H31X 109.3 . . ?
C317 C318 H31X 109.3 . . ?
N302 C318 H31Y 109.3 . . ?
C317 C318 H31Y 109.3 . . ?
H31X C318 H31Y 108.0 . . ?
O406 Na40 O402 107.81(5) . . ?
O406 Na40 O405 66.96(5) . . ?
O402 Na40 O405 172.35(5) . . ?
O406 Na40 O403 171.84(5) . . ?
O402 Na40 O403 78.78(5) . . ?
O405 Na40 O403 106.96(5) . . ?
O406 Na40 O404 107.40(5) . . ?
O402 Na40 O404 109.64(5) . . ?
O405 Na40 O404 77.66(5) . . ?
O403 Na40 O404 65.24(5) . . ?
O406 Na40 O401 77.62(4) . . ?
O402 Na40 O401 64.63(5) . . ?
O405 Na40 O401 108.18(5) . . ?
O403 Na40 O401 109.98(5) . . ?
O404 Na40 O401 173.65(5) . . ?
O406 Na40 N401 111.18(5) . . ?
O402 Na40 N401 108.19(6) . . ?
O405 Na40 N401 69.93(5) . . ?
O403 Na40 N401 70.24(5) . . ?
O404 Na40 N401 112.52(5) . . ?
O401 Na40 N401 68.24(5) . . ?
O406 Na40 N402 70.25(5) . . ?
O402 Na40 N402 70.12(5) . . ?
O405 Na40 N402 111.83(5) . . ?
O403 Na40 N402 108.51(5) . . ?
O404 Na40 N402 67.76(5) . . ?
O401 Na40 N402 111.27(5) . . ?
N401 Na40 N402 178.17(6) . . ?
C401 N401 C413 110.30(16) . . ?
C401 N401 C407 110.48(16) . . ?
C413 N401 C407 110.19(16) . . ?
C401 N401 Na40 110.25(11) . . ?
C413 N401 Na40 107.97(11) . . ?
C407 N401 Na40 107.59(11) . . ?
C418 N402 C406 111.17(14) . . ?
C418 N402 C412 110.87(14) . . ?
C406 N402 C412 110.30(14) . . ?
C418 N402 Na40 107.06(10) . . ?
C406 N402 Na40 106.86(10) . . ?
C412 N402 Na40 110.46(10) . . ?
C402 O401 C403 113.39(15) . . ?
C402 O401 Na40 110.58(12) . . ?
C403 O401 Na40 113.17(11) . . ?
C404 O402 C405 113.42(15) . . ?
C404 O402 Na40 116.66(11) . . ?
C405 O402 Na40 109.61(10) . . ?
C409 O403 C408 114.07(16) . . ?
C409 O403 Na40 114.70(11) . . ?
C408 O403 Na40 109.80(10) . . ?
C411 O404 C410 113.24(14) . . ?
C411 O404 Na40 111.29(10) . . ?
C410 O404 Na40 112.14(11) . . ?
C415 O405 C414 112.88(14) . . ?
C415 O405 Na40 113.23(11) . . ?
C414 O405 Na40 111.23(12) . . ?
C417 O406 C416 113.47(14) . . ?
C417 O406 Na40 110.62(10) . . ?
C416 O406 Na40 113.19(11) . . ?
N401 C401 C402 112.34(16) . . ?
N401 C401 H40A 109.1 . . ?
C402 C401 H40A 109.1 . . ?
N401 C401 H40B 109.1 . . ?
C402 C401 H40B 109.1 . . ?
H40A C401 H40B 107.9 . . ?
O401 C402 C401 112.45(16) . . ?
O401 C402 H40C 109.1 . . ?
C401 C402 H40C 109.1 . . ?
O401 C402 H40D 109.1 . . ?
C401 C402 H40D 109.1 . . ?
H40C C402 H40D 107.8 . . ?
O401 C403 C404 107.60(15) . . ?
O401 C403 H40E 110.2 . . ?
C404 C403 H40E 110.2 . . ?
O401 C403 H40F 110.2 . . ?
C404 C403 H40F 110.2 . . ?
H40E C403 H40F 108.5 . . ?
O402 C404 C403 107.30(17) . . ?
O402 C404 H40G 110.3 . . ?
C403 C404 H40G 110.3 . . ?
O402 C404 H40H 110.3 . . ?
C403 C404 H40H 110.3 . . ?
H40G C404 H40H 108.5 . . ?
O402 C405 C406 111.78(15) . . ?
O402 C405 H40I 109.3 . . ?
C406 C405 H40I 109.3 . . ?
O402 C405 H40J 109.3 . . ?
C406 C405 H40J 109.3 . . ?
H40I C405 H40J 107.9 . . ?
N402 C406 C405 112.27(15) . . ?
N402 C406 H40K 109.2 . . ?
C405 C406 H40K 109.2 . . ?
N402 C406 H40L 109.2 . . ?
C405 C406 H40L 109.2 . . ?
H40K C406 H40L 107.9 . . ?
N401 C407 C408 111.90(17) . . ?
N401 C407 H40M 109.2 . . ?
C408 C407 H40M 109.2 . . ?
N401 C407 H40N 109.2 . . ?
C408 C407 H40N 109.2 . . ?
H40M C407 H40N 107.9 . . ?
O403 C408 C407 112.53(17) . . ?
O403 C408 H40O 109.1 . . ?
C407 C408 H40O 109.1 . . ?
O403 C408 H40P 109.1 . . ?
C407 C408 H40P 109.1 . . ?
H40O C408 H40P 107.8 . . ?
O403 C409 C410 106.97(15) . . ?
O403 C409 H40Q 110.3 . . ?
C410 C409 H40Q 110.3 . . ?
O403 C409 H40R 110.3 . . ?
C410 C409 H40R 110.3 . . ?
H40Q C409 H40R 108.6 . . ?
O404 C410 C409 106.81(15) . . ?
O404 C410 H41A 110.4 . . ?
C409 C410 H41A 110.4 . . ?
O404 C410 H41B 110.4 . . ?
C409 C410 H41B 110.4 . . ?
H41A C410 H41B 108.6 . . ?
O404 C411 C412 112.34(15) . . ?
O404 C411 H41C 109.1 . . ?
C412 C411 H41C 109.1 . . ?
O404 C411 H41D 109.1 . . ?
C412 C411 H41D 109.1 . . ?
H41C C411 H41D 107.9 . . ?
N402 C412 C411 112.32(15) . . ?
N402 C412 H41E 109.1 . . ?
C411 C412 H41E 109.1 . . ?
N402 C412 H41F 109.1 . . ?
C411 C412 H41F 109.1 . . ?
H41E C412 H41F 107.9 . . ?
N401 C413 C414 112.28(16) . . ?
N401 C413 H41G 109.1 . . ?
C414 C413 H41G 109.1 . . ?
N401 C413 H41H 109.1 . . ?
C414 C413 H41H 109.1 . . ?
H41G C413 H41H 107.9 . . ?
O405 C414 C413 112.76(16) . . ?
O405 C414 H41I 109.0 . . ?
C413 C414 H41I 109.0 . . ?
O405 C414 H41J 109.0 . . ?
C413 C414 H41J 109.0 . . ?
H41I C414 H41J 107.8 . . ?
O405 C415 C416 107.77(15) . . ?
O405 C415 H41K 110.2 . . ?
C416 C415 H41K 110.2 . . ?
O405 C415 H41L 110.2 . . ?
C416 C415 H41L 110.2 . . ?
H41K C415 H41L 108.5 . . ?
O406 C416 C415 107.36(15) . . ?
O406 C416 H41M 110.2 . . ?
C415 C416 H41M 110.2 . . ?
O406 C416 H41N 110.2 . . ?
C415 C416 H41N 110.2 . . ?
H41M C416 H41N 108.5 . . ?
O406 C417 C418 112.66(14) . . ?
O406 C417 H41O 109.1 . . ?
C418 C417 H41O 109.1 . . ?
O406 C417 H41P 109.1 . . ?
C418 C417 H41P 109.1 . . ?
H41O C417 H41P 107.8 . . ?
N402 C418 C417 112.67(14) . . ?
N402 C418 H41Q 109.1 . . ?
C417 C418 H41Q 109.1 . . ?
N402 C418 H41R 109.1 . . ?
C417 C418 H41R 109.1 . . ?
H41Q C418 H41R 107.8 . . ?
C(S6 C(S1 C(S2 120.10(19) . . ?
C(S6 C(S1 H(SA 119.9 . . ?
C(S2 C(S1 H(SA 119.9 . . ?
C(S1 C(S2 C(S3 120.0(2) . . ?
C(S1 C(S2 H(SB 120.0 . . ?
C(S3 C(S2 H(SB 120.0 . . ?
C(S4 C(S3 C(S2 120.0(2) . . ?
C(S4 C(S3 H(SC 120.0 . . ?
C(S2 C(S3 H(SC 120.0 . . ?
C(S3 C(S4 C(S5 120.0(2) . . ?
C(S3 C(S4 H(SD 120.0 . . ?
C(S5 C(S4 H(SD 120.0 . . ?
C(S6 C(S5 C(S4 119.7(2) . . ?
C(S6 C(S5 H(SE 120.2 . . ?
C(S4 C(S5 H(SE 120.2 . . ?
C(S1 C(S6 C(S5 120.17(19) . . ?
C(S1 C(S6 H(SF 119.9 . . ?
C(S5 C(S6 H(SF 119.9 . . ?
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 N11 2.1148(13) . ?
Fe1 N14 2.1172(13) . ?
Fe1 N12 2.1219(13) . ?
Fe1 N13 2.1231(13) . ?
Fe1 S1 2.3929(5) . ?
S1 H1S 1.31(2) . ?
N11 C1A1 1.368(2) . ?
N11 C1A2 1.370(2) . ?
N12 C1A4 1.371(2) . ?
N12 C1A3 1.375(2) . ?
N13 C1A6 1.3720(19) . ?
N13 C1A5 1.3730(19) . ?
N14 C1A7 1.3673(19) . ?
N14 C1A8 1.3720(19) . ?
C111 C1B1 1.498(2) . ?
C111 C112 1.507(3) . ?
C111 H11A 0.9900 . ?
C111 H11B 0.9900 . ?
C121 C1B2 1.502(2) . ?
C121 C122 1.524(3) . ?
C121 H12A 0.9900 . ?
C121 H12B 0.9900 . ?
C131 C1B3 1.513(2) . ?
C131 C132 1.523(3) . ?
C131 H13A 0.9900 . ?
C131 H13B 0.9900 . ?
C141 C142 1.500(3) . ?
C141 C1B4 1.510(2) . ?
C141 H14A 0.9900 . ?
C141 H14B 0.9900 . ?
C151 C1B5 1.498(2) . ?
C151 C152 1.530(2) . ?
C151 H15A 0.9900 . ?
C151 H15B 0.9900 . ?
C161 C1B6 1.501(2) . ?
C161 C162 1.531(2) . ?
C161 H16A 0.9900 . ?
C161 H16B 0.9900 . ?
C171 C1B7 1.496(2) . ?
C171 C172 1.532(3) . ?
C171 H17A 0.9900 . ?
C171 H17B 0.9900 . ?
C181 C1B8 1.501(2) . ?
C181 C182 1.528(2) . ?
C181 H18A 0.9900 . ?
C181 H18B 0.9900 . ?
C112 H11C 0.9800 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C122 H12C 0.9800 . ?
C122 H12D 0.9800 . ?
C122 H12E 0.9800 . ?
C132 H13C 0.9800 . ?
C132 H13D 0.9800 . ?
C132 H13E 0.9800 . ?
C142 H14C 0.9800 . ?
C142 H14D 0.9800 . ?
C142 H14E 0.9800 . ?
C152 H15C 0.9800 . ?
C152 H15D 0.9800 . ?
C152 H15E 0.9800 . ?
C162 H16C 0.9800 . ?
C162 H16D 0.9800 . ?
C162 H16E 0.9800 . ?
C172 H17C 0.9800 . ?
C172 H17D 0.9800 . ?
C172 H17E 0.9800 . ?
C182 H18C 0.9800 . ?
C182 H18D 0.9800 . ?
C182 H18E 0.9800 . ?
C1A1 C1M4 1.397(2) . ?
C1A1 C1B1 1.457(2) . ?
C1A2 C1M1 1.394(2) . ?
C1A2 C1B2 1.455(2) . ?
C1A3 C1M1 1.398(2) . ?
C1A3 C1B3 1.457(2) . ?
C1A4 C1M2 1.402(2) . ?
C1A4 C1B4 1.455(2) . ?
C1A5 C1M3 1.391(2) . ?
C1A5 C1B6 1.452(2) . ?
C1A6 C1M2 1.394(2) . ?
C1A6 C1B5 1.458(2) . ?
C1A7 C1M3 1.394(2) . ?
C1A7 C1B7 1.451(2) . ?
C1A8 C1M4 1.395(2) . ?
C1A8 C1B8 1.457(2) . ?
C1B1 C1B2 1.364(2) . ?
C1B3 C1B4 1.364(2) . ?
C1B5 C1B6 1.364(2) . ?
C1B7 C1B8 1.365(2) . ?
C1M1 H1MA 0.9500 . ?
C1M2 H1MB 0.9500 . ?
C1M3 H1MC 0.9500 . ?
C1M4 H1MD 0.9500 . ?
Fe2 N24 2.0976(13) . ?
Fe2 N21 2.1073(14) . ?
Fe2 N23 2.1136(14) . ?
Fe2 N22 2.1138(14) . ?
Fe2 S2 2.3830(5) . ?
S2 H2S 1.23(2) . ?
N21 C2A2 1.369(2) . ?
N21 C2A1 1.370(2) . ?
N24 C2A8 1.368(2) . ?
N24 C2A7 1.3758(19) . ?
N23 C2A6 1.370(2) . ?
N23 C2A5 1.373(2) . ?
N22 C2A3 1.371(2) . ?
N22 C2A4 1.375(2) . ?
C211 C2B1 1.496(3) . ?
C211 C212 1.525(3) . ?
C211 H22A 0.9900 . ?
C211 H22B 0.9900 . ?
C212 H22C 0.9800 . ?
C212 H22D 0.9800 . ?
C212 H22E 0.9800 . ?
C221 C2B2 1.499(2) . ?
C221 C222 1.518(3) . ?
C221 H21A 0.9900 . ?
C221 H21B 0.9900 . ?
C222 H21C 0.9800 . ?
C222 H21D 0.9800 . ?
C222 H21E 0.9800 . ?
C231 C2B3 1.504(3) . ?
C231 C232 1.529(3) . ?
C231 H28A 0.9900 . ?
C231 H28B 0.9900 . ?
C232 H28C 0.9800 . ?
C232 H28D 0.9800 . ?
C232 H28E 0.9800 . ?
C241 C2B4 1.505(3) . ?
C241 C242 1.522(3) . ?
C241 H27A 0.9900 . ?
C241 H27B 0.9900 . ?
C242 H27C 0.9800 . ?
C242 H27D 0.9800 . ?
C242 H27E 0.9800 . ?
C251 C2B5 1.502(2) . ?
C251 C252 1.527(3) . ?
C251 H26A 0.9900 . ?
C251 H26B 0.9900 . ?
C252 H26C 0.9800 . ?
C252 H26D 0.9800 . ?
C252 H26E 0.9800 . ?
C261 C2B6 1.498(2) . ?
C261 C262 1.531(2) . ?
C261 H25A 0.9900 . ?
C261 H25B 0.9900 . ?
C262 H25C 0.9800 . ?
C262 H25D 0.9800 . ?
C262 H25E 0.9800 . ?
C271 C2B7 1.502(2) . ?
C271 C272 1.524(3) . ?
C271 H24A 0.9900 . ?
C271 H24B 0.9900 . ?
C272 H24C 0.9800 . ?
C272 H24D 0.9800 . ?
C272 H24E 0.9800 . ?
C281 C2B8 1.493(2) . ?
C281 C282 1.519(3) . ?
C281 H23A 0.9900 . ?
C281 H23B 0.9900 . ?
C282 H23C 0.9800 . ?
C282 H23D 0.9800 . ?
C282 H23E 0.9800 . ?
C2A1 C2M4 1.399(2) . ?
C2A1 C2B1 1.449(2) . ?
C2A2 C2M1 1.405(2) . ?
C2A2 C2B2 1.448(2) . ?
C2A3 C2M1 1.389(3) . ?
C2A3 C2B3 1.463(2) . ?
C2A4 C2M2 1.391(3) . ?
C2A4 C2B4 1.457(2) . ?
C2A5 C2M2 1.395(2) . ?
C2A5 C2B5 1.453(2) . ?
C2A6 C2M3 1.394(2) . ?
C2A6 C2B6 1.452(2) . ?
C2A7 C2M3 1.388(2) . ?
C2A7 C2B7 1.454(2) . ?
C2A8 C2M4 1.393(2) . ?
C2A8 C2B8 1.456(2) . ?
C2B1 C2B2 1.369(2) . ?
C2B3 C2B4 1.362(3) . ?
C2B5 C2B6 1.367(2) . ?
C2B7 C2B8 1.364(2) . ?
C2M1 H2MD 0.9500 . ?
C2M2 H2MC 0.9500 . ?
C2M3 H2MB 0.9500 . ?
C2M4 H2MA 0.9500 . ?
Na30 O35A 2.4712(19) . ?
Na30 O36A 2.478(2) . ?
Na30 O301 2.4816(14) . ?
Na30 O303 2.5154(14) . ?
Na30 O36B 2.525(5) . ?
Na30 O304 2.6012(14) . ?
Na30 O35B 2.646(4) . ?
Na30 N301 2.7311(17) . ?
Na30 O302 2.7497(14) . ?
Na30 N302 2.9081(16) . ?
N301 C313 1.466(2) . ?
N301 C307 1.467(3) . ?
N301 C301 1.472(2) . ?
N302 C306 1.466(2) . ?
N302 C312 1.468(2) . ?
N302 C318 1.472(2) . ?
O301 C303 1.405(2) . ?
O301 C302 1.435(3) . ?
O302 C304 1.420(3) . ?
O302 C305 1.427(2) . ?
O303 C309 1.422(2) . ?
O303 C308 1.424(2) . ?
O304 C311 1.422(2) . ?
O304 C310 1.428(2) . ?
O35A C315 1.395(3) . ?
O35A C314 1.477(3) . ?
O35B C315 1.342(4) . ?
O35B C314 1.473(4) . ?
O36A C317 1.412(3) . ?
O36A C316 1.419(4) . ?
O36B C316 1.214(5) . ?
O36B C317 1.532(7) . ?
C301 C302 1.506(3) . ?
C301 H30A 0.9900 . ?
C301 H30B 0.9900 . ?
C302 H30C 0.9900 . ?
C302 H30D 0.9900 . ?
C303 C304 1.504(3) . ?
C303 H30E 0.9900 . ?
C303 H30F 0.9900 . ?
C304 H30G 0.9900 . ?
C304 H30H 0.9900 . ?
C305 C306 1.516(3) . ?
C305 H30I 0.9900 . ?
C305 H30J 0.9900 . ?
C306 H30K 0.9900 . ?
C306 H30L 0.9900 . ?
C307 C308 1.496(3) . ?
C307 H30M 0.9900 . ?
C307 H30N 0.9900 . ?
C308 H30O 0.9900 . ?
C308 H30P 0.9900 . ?
C309 C310 1.488(3) . ?
C309 H30Q 0.9900 . ?
C309 H30R 0.9900 . ?
C310 H31A 0.9900 . ?
C310 H31B 0.9900 . ?
C311 C312 1.503(3) . ?
C311 H31C 0.9900 . ?
C311 H31D 0.9900 . ?
C312 H31E 0.9900 . ?
C312 H31F 0.9900 . ?
C313 C314 1.503(3) . ?
C313 H31G 0.9900 . ?
C313 H31H 0.9900 . ?
C314 H31I 0.9900 . ?
C314 H31J 0.9900 . ?
C315 C316 1.468(3) . ?
C315 H31K 0.9900 . ?
C315 H31L 0.9900 . ?
C316 H31M 0.9900 . ?
C316 H31N 0.9900 . ?
C317 C318 1.506(3) . ?
C317 H31O 0.9900 . ?
C317 H31P 0.9900 . ?
C318 H31X 0.9900 . ?
C318 H31Y 0.9900 . ?
Na40 O406 2.4790(14) . ?
Na40 O402 2.4822(15) . ?
Na40 O405 2.5059(15) . ?
Na40 O403 2.5085(14) . ?
Na40 O404 2.5983(14) . ?
Na40 O401 2.6147(15) . ?
Na40 N401 2.6361(16) . ?
Na40 N402 2.6624(15) . ?
N401 C401 1.472(3) . ?
N401 C413 1.475(3) . ?
N401 C407 1.477(2) . ?
N402 C418 1.470(2) . ?
N402 C406 1.470(2) . ?
N402 C412 1.473(2) . ?
O401 C402 1.421(2) . ?
O401 C403 1.430(2) . ?
O402 C404 1.427(2) . ?
O402 C405 1.431(2) . ?
O403 C409 1.427(2) . ?
O403 C408 1.428(2) . ?
O404 C411 1.423(2) . ?
O404 C410 1.428(2) . ?
O405 C415 1.426(2) . ?
O405 C414 1.432(2) . ?
O406 C417 1.425(2) . ?
O406 C416 1.432(2) . ?
C401 C402 1.515(3) . ?
C401 H40A 0.9900 . ?
C401 H40B 0.9900 . ?
C402 H40C 0.9900 . ?
C402 H40D 0.9900 . ?
C403 C404 1.488(3) . ?
C403 H40E 0.9900 . ?
C403 H40F 0.9900 . ?
C404 H40G 0.9900 . ?
C404 H40H 0.9900 . ?
C405 C406 1.513(3) . ?
C405 H40I 0.9900 . ?
C405 H40J 0.9900 . ?
C406 H40K 0.9900 . ?
C406 H40L 0.9900 . ?
C407 C408 1.514(3) . ?
C407 H40M 0.9900 . ?
C407 H40N 0.9900 . ?
C408 H40O 0.9900 . ?
C408 H40P 0.9900 . ?
C409 C410 1.497(3) . ?
C409 H40Q 0.9900 . ?
C409 H40R 0.9900 . ?
C410 H41A 0.9900 . ?
C410 H41B 0.9900 . ?
C411 C412 1.512(3) . ?
C411 H41C 0.9900 . ?
C411 H41D 0.9900 . ?
C412 H41E 0.9900 . ?
C412 H41F 0.9900 . ?
C413 C414 1.509(3) . ?
C413 H41G 0.9900 . ?
C413 H41H 0.9900 . ?
C414 H41I 0.9900 . ?
C414 H41J 0.9900 . ?
C415 C416 1.492(3) . ?
C415 H41K 0.9900 . ?
C415 H41L 0.9900 . ?
C416 H41M 0.9900 . ?
C416 H41N 0.9900 . ?
C417 C418 1.520(3) . ?
C417 H41O 0.9900 . ?
C417 H41P 0.9900 . ?
C418 H41Q 0.9900 . ?
C418 H41R 0.9900 . ?
C(S1 C(S6 1.379(3) . ?
C(S1 C(S2 1.385(3) . ?
C(S1 H(SA 0.9500 . ?
C(S2 C(S3 1.386(3) . ?
C(S2 H(SB 0.9500 . ?
C(S3 C(S4 1.381(3) . ?
C(S3 H(SC 0.9500 . ?
C(S4 C(S5 1.391(3) . ?
C(S4 H(SD 0.9500 . ?
C(S5 C(S6 1.387(3) . ?
C(S5 H(SE 0.9500 . ?
C(S6 H(SF 0.9500 . ?
