#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:11:36 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178772 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/26/4102632.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_4102632
loop_
_publ_author_name
'Michael L. Singleton'
'Joseph H. Reibenspies'
'Marcetta Y. Darensbourg'
_publ_section_title
;
 A Cyclodextrin Host/Guest Approach to a Hydrogenase Active Site
 Biomimetic Cavity
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8870
_journal_page_last               8871
_journal_paper_doi               10.1021/ja103774j
_journal_volume                  132
_journal_year                    2010
_chemical_absolute_configuration rm
_chemical_formula_sum            'C98 H204 Fe2 N Na O107 S3'
_chemical_formula_weight         3339.49
_chemical_name_common            1-CyD
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.517(3)
_cell_angle_beta                 98.507(3)
_cell_angle_gamma                103.154(3)
_cell_formula_units_Z            1
_cell_length_a                   15.346(4)
_cell_length_b                   15.422(4)
_cell_length_c                   17.595(4)
_cell_measurement_reflns_used    3968
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      19.20
_cell_measurement_theta_min      2.14
_cell_volume                     3582.7(16)
_computing_cell_refinement       'Bruker APEXII'
_computing_data_collection       'Bruker APEXII'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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  0.0585
_diffrn_reflns_av_sigmaI/netI    0.1510
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33320
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    0.375
_exptl_absorpt_correction_T_max  0.9634
_exptl_absorpt_correction_T_min  0.8958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'colorless '
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'plate     '
_exptl_crystal_F_000             1766
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.843
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1958
_refine_ls_number_reflns         24259
_refine_ls_number_restraints     53
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1277
_refine_ls_R_factor_gt           0.0832
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0930P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1797
_refine_ls_wR_factor_ref         0.2086
_reflns_number_gt                15725
_reflns_number_total             24259
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja103774j_si_003.cif
_cod_data_source_block           1CyD
_cod_original_cell_volume        3582.9(15)
_cod_database_code               4102632
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
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 -0.48266(8) -0.20733(9) -0.32009(8) 0.0297(3) Uani 1 1 d . . .
Fe2 Fe -0.55906(8) -0.34444(9) -0.46914(8) 0.0300(3) Uani 1 1 d . . .
S1 S -0.63993(15) -0.28240(18) -0.37555(15) 0.0328(5) Uani 1 1 d . . .
S2 S -0.47683(15) -0.36370(17) -0.36254(15) 0.0317(5) Uani 1 1 d . . .
S3 S -0.52317(18) -0.0714(2) 0.08782(16) 0.0422(6) Uani 1 1 d . . .
Na1 Na -0.3056(4) -0.7243(4) -0.3339(5) 0.028(2) Uani 0.71(2) 1 d P . -1
Na1' Na -0.2837(10) -0.7394(14) -0.3859(18) 0.055(7) Uani 0.29(2) 1 d P . -2
O1 O -0.4076(5) -0.1114(5) -0.1322(4) 0.0423(17) Uani 1 1 d . . .
O2 O -0.5115(5) -0.0323(6) -0.3315(5) 0.0505(19) Uani 1 1 d . . .
O3 O -0.2988(5) -0.1476(5) -0.3427(4) 0.0440(17) Uani 1 1 d . . .
O4 O -0.6914(5) -0.5365(6) -0.5976(5) 0.056(2) Uani 1 1 d . . .
O5 O -0.4158(5) -0.3644(6) -0.5608(5) 0.054(2) Uani 1 1 d . . .
O6 O -0.6117(5) -0.2406(6) -0.5667(5) 0.0491(19) Uani 1 1 d . . .
O7 O -0.5528(6) -0.1229(6) 0.1349(5) 0.066(2) Uani 1 1 d . . .
O8 O -0.5685(5) 0.0017(6) 0.0901(5) 0.056(2) Uani 1 1 d . . .
O9 O -0.4214(5) -0.0244(6) 0.1148(5) 0.060(2) Uani 1 1 d . . .
N1 N -0.6157(5) -0.3809(6) -0.2756(5) 0.0328(18) Uani 1 1 d . . .
C1 C -0.4387(6) -0.1484(7) -0.2018(7) 0.036(2) Uani 1 1 d . . .
C2 C -0.5022(5) -0.1050(7) -0.3288(5) 0.029(2) Uani 1 1 d . . .
C3 C -0.3712(7) -0.1715(7) -0.3337(6) 0.033(2) Uani 1 1 d . . .
C4 C -0.6409(7) -0.4619(8) -0.5455(6) 0.034(2) Uani 1 1 d . . .
C5 C -0.4689(6) -0.3574(8) -0.5235(6) 0.037(2) Uani 1 1 d . . .
C6 C -0.5918(6) -0.2795(7) -0.5261(7) 0.037(2) Uani 1 1 d . . .
C7 C -0.5471(7) -0.4249(7) -0.3119(6) 0.042(2) Uani 1 1 d . . .
H7B H -0.5396 -0.4832 -0.3092 0.050 Uiso 1 1 calc R . .
C8 C -0.6822(7) -0.3772(7) -0.3388(6) 0.040(2) Uani 1 1 d . . .
H8B H -0.7352 -0.3645 -0.3152 0.048 Uiso 1 1 calc R . .
H8C H -0.7059 -0.4435 -0.3895 0.048 Uiso 1 1 calc R . .
C9 C -0.5925(6) -0.3071(7) -0.1903(6) 0.033(2) Uani 1 1 d . . .
C10 C -0.5326(6) -0.3115(7) -0.1242(6) 0.033(2) Uani 1 1 d . . .
H10A H -0.5063 -0.3641 -0.1374 0.040 Uiso 1 1 calc R . .
C11 C -0.5119(7) -0.2396(7) -0.0402(6) 0.035(2) Uani 1 1 d . . .
H11A H -0.4718 -0.2441 0.0038 0.042 Uiso 1 1 calc R . .
C12 C -0.5482(6) -0.1611(7) -0.0185(6) 0.035(2) Uani 1 1 d . . .
C13 C -0.6042(6) -0.1538(7) -0.0850(6) 0.032(2) Uani 1 1 d . . .
H13A H -0.6259 -0.0980 -0.0725 0.039 Uiso 1 1 calc R . .
C14 C -0.6273(6) -0.2264(8) -0.1668(6) 0.037(2) Uani 1 1 d . . .
H14A H -0.6688 -0.2224 -0.2101 0.045 Uiso 1 1 calc R . .
O1A O -0.5752(4) -0.0025(4) -0.6269(3) 0.0237(13) Uani 1 1 d . . .
O2A O -0.4693(4) -0.0266(4) -0.5352(3) 0.0241(13) Uani 1 1 d . . .
O3A O -0.4920(4) 0.1337(4) -0.3934(3) 0.0240(13) Uani 1 1 d . . .
H3AA H -0.4452 0.1143 -0.3948 0.036 Uiso 1 1 calc R . .
O4A O -0.6769(4) 0.0217(5) -0.4161(4) 0.0340(15) Uani 1 1 d . . .
H4AA H -0.7282 -0.0221 -0.4299 0.051 Uiso 1 1 calc R . .
O5A O -0.7606(4) -0.0517(4) -0.7293(4) 0.0301(14) Uani 1 1 d . . .
H5AA H -0.8059 -0.0787 -0.7731 0.045 Uiso 1 1 calc R . .
O6A O -0.2710(4) -0.0916(5) -0.6116(4) 0.0294(14) Uani 1 1 d . . .
O7A O -0.2462(4) -0.1707(4) -0.5258(4) 0.0269(13) Uani 1 1 d . . .
O8A O -0.1669(4) 0.0098(4) -0.3798(4) 0.0298(14) Uani 1 1 d . . .
H8AA H -0.1340 0.0694 -0.3483 0.045 Uiso 1 1 calc R . .
O9A O -0.3273(4) 0.0774(4) -0.3853(4) 0.0272(13) Uani 1 1 d . . .
H9AA H -0.3006 0.0811 -0.3384 0.041 Uiso 1 1 calc R . .
O10A O -0.4116(5) -0.2064(5) -0.7657(4) 0.0469(18) Uani 1 1 d . . .
H10B H -0.4077 -0.1980 -0.8095 0.070 Uiso 1 1 calc R . .
O11A O -0.1824(4) -0.3997(4) -0.6176(3) 0.0243(13) Uani 1 1 d . . .
O12A O -0.2793(4) -0.4597(4) -0.5456(4) 0.0251(13) Uani 1 1 d . . .
O13A O -0.1347(4) -0.3562(4) -0.3934(3) 0.0240(13) Uani 1 1 d . . .
H13B H -0.0800 -0.3505 -0.3712 0.036 Uiso 1 1 calc R . .
O14A O -0.1273(4) -0.1615(4) -0.3788(4) 0.0290(14) Uani 1 1 d . . .
H14B H -0.1635 -0.1371 -0.3518 0.044 Uiso 1 1 calc R . .
O15A O -0.1071(4) -0.2579(4) -0.6775(4) 0.0302(14) Uani 1 1 d . . .
H15A H -0.0984 -0.2471 -0.7193 0.045 Uiso 1 1 calc R . .
O16A O -0.4355(4) -0.7158(4) -0.6694(4) 0.0310(14) Uani 1 1 d . . .
O17A O -0.5456(4) -0.6952(4) -0.5917(4) 0.0257(13) Uani 1 1 d . . .
O18A O -0.4297(4) -0.6981(4) -0.4556(4) 0.0294(14) Uani 1 1 d . . .
O19A O -0.2769(4) -0.5258(4) -0.4196(4) 0.0298(14) Uani 1 1 d . . .
H19A H -0.2960 -0.5304 -0.3786 0.045 Uiso 1 1 calc R . .
O20A O -0.2804(5) -0.6425(6) -0.7298(4) 0.0472(18) Uani 1 1 d . . .
H20A H -0.2639 -0.6423 -0.7732 0.071 Uiso 1 1 calc R . .
O21A O -0.7906(4) -0.8422(4) -0.7092(4) 0.0280(14) Uani 1 1 d . . .
O22A O -0.8334(4) -0.7083(4) -0.6237(4) 0.0269(13) Uani 1 1 d . . .
O23A O -0.8155(4) -0.7664(4) -0.4912(4) 0.0303(14) Uani 1 1 d . . .
H23A H -0.8443 -0.7277 -0.4958 0.045 Uiso 1 1 calc R . .
O24A O -0.6188(4) -0.7219(4) -0.4633(4) 0.0293(14) Uani 1 1 d . . .
H24G H -0.5680 -0.7347 -0.4658 0.035 Uiso 1 1 d R . .
O25A O -0.6544(4) -0.9251(4) -0.7783(4) 0.0309(14) Uani 1 1 d . . .
H25A H -0.6029 -0.9127 -0.7453 0.046 Uiso 1 1 calc R . .
O26A O -1.0075(4) -0.6207(4) -0.7135(3) 0.0255(13) Uani 1 1 d . . .
O27A O -0.9222(4) -0.4565(4) -0.6163(4) 0.0271(13) Uani 1 1 d . . .
O28A O -1.0038(4) -0.4979(5) -0.4887(4) 0.0330(15) Uani 1 1 d . . .
H28A H -0.9765 -0.4410 -0.4831 0.050 Uiso 1 1 calc R . .
O29A O -0.9138(4) -0.6351(5) -0.4874(4) 0.0349(15) Uani 1 1 d . . .
H29A H -0.9417 -0.6146 -0.4487 0.042 Uiso 1 1 d R . .
O30A O -0.9609(5) -0.7225(5) -0.8622(5) 0.0454(17) Uani 1 1 d . . .
H30A H -0.9565 -0.7690 -0.9059 0.068 Uiso 1 1 calc R . .
O31A O -0.9024(4) -0.2506(4) -0.6755(4) 0.0265(14) Uani 1 1 d . . .
O32A O -0.7594(3) -0.1525(4) -0.5759(3) 0.0220(12) Uani 1 1 d . . .
O33A O -0.8421(4) -0.1055(4) -0.4438(4) 0.0307(14) Uani 1 1 d . . .
H33A H -0.8670 -0.0960 -0.4024 0.037 Uiso 1 1 d R . .
O34A O -0.9133(4) -0.2953(4) -0.4604(4) 0.0319(14) Uani 1 1 d . . .
H34A H -0.9471 -0.3538 -0.4734 0.038 Uiso 1 1 d R . .
O35A O -1.0473(4) -0.4085(5) -0.7893(4) 0.0327(14) Uani 1 1 d . . .
H35A H -1.0624 -0.3859 -0.7430 0.049 Uiso 1 1 calc R . .
C1A C -0.5100(5) 0.0431(6) -0.5463(5) 0.0232(19) Uani 1 1 d . . .
H1AA H -0.4605 0.1009 -0.5422 0.028 Uiso 1 1 calc R . .
C2A C -0.5573(6) 0.0793(6) -0.4749(5) 0.0231(19) Uani 1 1 d . . .
H2AA H -0.5896 0.1249 -0.4849 0.028 Uiso 1 1 calc R . .
C3A C -0.6303(6) -0.0096(6) -0.4815(5) 0.0250(19) Uani 1 1 d . . .
H3AB H -0.5990 -0.0567 -0.4732 0.030 Uiso 1 1 calc R . .
C4A C -0.6980(5) -0.0627(6) -0.5705(5) 0.0231(19) Uani 1 1 d . . .
H4AB H -0.7354 -0.0191 -0.5761 0.028 Uiso 1 1 calc R . .
C5A C -0.6511(6) -0.0887(7) -0.6429(6) 0.028(2) Uani 1 1 d . . .
H5AB H -0.6254 -0.1434 -0.6449 0.033 Uiso 1 1 calc R . .
C6A C -0.7147(6) -0.1218(6) -0.7293(5) 0.0243(19) Uani 1 1 d . . .
H6AA H -0.6784 -0.1313 -0.7724 0.029 Uiso 1 1 calc R . .
H6AB H -0.7616 -0.1868 -0.7463 0.029 Uiso 1 1 calc R . .
C7A C -0.2162(6) -0.0828(6) -0.5352(6) 0.030(2) Uani 1 1 d . . .
H7AA H -0.1503 -0.0714 -0.5382 0.037 Uiso 1 1 calc R . .
C8A C -0.2201(5) 0.0021(6) -0.4576(5) 0.026(2) Uani 1 1 d . . .
H8AB H -0.1926 0.0648 -0.4618 0.031 Uiso 1 1 calc R . .
C9A C -0.3206(6) -0.0050(7) -0.4530(6) 0.029(2) Uani 1 1 d . . .
H9AB H -0.3487 -0.0662 -0.4469 0.035 Uiso 1 1 calc R . .
C10A C -0.3740(5) -0.0147(7) -0.5383(6) 0.027(2) Uani 1 1 d . . .
H10C H -0.3477 0.0465 -0.5450 0.032 Uiso 1 1 calc R . .
C11A C -0.3691(6) -0.1056(7) -0.6125(6) 0.028(2) Uani 1 1 d . . .
H11B H -0.3961 -0.1671 -0.6063 0.033 Uiso 1 1 calc R . .
C12A C -0.4159(7) -0.1171(8) -0.6990(6) 0.037(2) Uani 1 1 d . . .
H12A H -0.4816 -0.1202 -0.7022 0.045 Uiso 1 1 calc R . .
H12B H -0.3847 -0.0588 -0.7069 0.045 Uiso 1 1 calc R . .
C13A C -0.1855(5) -0.4223(6) -0.5484(5) 0.027(2) Uani 1 1 d . . .
H13C H -0.1543 -0.4739 -0.5540 0.032 Uiso 1 1 calc R . .
C14A C -0.1362(6) -0.3317(6) -0.4653(5) 0.026(2) Uani 1 1 d . . .
H14C H -0.0707 -0.3056 -0.4662 0.032 Uiso 1 1 calc R . .
C15A C -0.1809(6) -0.2535(6) -0.4553(5) 0.0259(19) Uani 1 1 d . . .
H15B H -0.2451 -0.2766 -0.4500 0.031 Uiso 1 1 calc R . .
C16A C -0.1863(6) -0.2331(6) -0.5336(5) 0.0234(19) Uani 1 1 d . . .
H16A H -0.1229 -0.1948 -0.5309 0.028 Uiso 1 1 calc R . .
C17A C -0.2238(5) -0.3268(6) -0.6180(5) 0.0218(18) Uani 1 1 d . . .
H17A H -0.2925 -0.3545 -0.6289 0.026 Uiso 1 1 calc R . .
C18A C -0.2037(6) -0.3021(7) -0.6911(6) 0.030(2) Uani 1 1 d . . .
H18A H -0.2274 -0.3640 -0.7461 0.036 Uiso 1 1 calc R . .
H18B H -0.2371 -0.2558 -0.6958 0.036 Uiso 1 1 calc R . .
C19A C -0.4711(5) -0.7319(7) -0.6039(5) 0.0240(19) Uani 1 1 d . . .
H19B H -0.4928 -0.8052 -0.6217 0.029 Uiso 1 1 calc R . .
C20A C -0.3947(6) -0.6813(6) -0.5210(6) 0.027(2) Uani 1 1 d . . .
H20B H -0.3446 -0.7128 -0.5307 0.032 Uiso 1 1 calc R . .
C21A C -0.3526(6) -0.5708(6) -0.4947(5) 0.027(2) Uani 1 1 d . . .
H21A H -0.4010 -0.5370 -0.4835 0.033 Uiso 1 1 calc R . .
C22A C -0.3178(5) -0.5606(6) -0.5667(5) 0.0233(18) Uani 1 1 d . . .
H22A H -0.2684 -0.5932 -0.5760 0.028 Uiso 1 1 calc R . .
C23A C -0.3953(6) -0.6115(6) -0.6480(5) 0.0259(19) Uani 1 1 d . . .
H23B H -0.4444 -0.5782 -0.6398 0.031 Uiso 1 1 calc R . .
C24A C -0.3636(7) -0.6112(8) -0.7253(6) 0.043(3) Uani 1 1 d . . .
H24B H -0.4139 -0.6571 -0.7784 0.052 Uiso 1 1 calc R . .
H24C H -0.3498 -0.5434 -0.7213 0.052 Uiso 1 1 calc R . .
C25A C -0.8315(6) -0.8049(7) -0.6413(5) 0.028(2) Uani 1 1 d . . .
H25B H -0.8962 -0.8502 -0.6566 0.034 Uiso 1 1 calc R . .
C26A C -0.7751(6) -0.7972(7) -0.5596(6) 0.028(2) Uani 1 1 d . . .
H26A H -0.7708 -0.8648 -0.5713 0.033 Uiso 1 1 calc R . .
C27A C -0.6765(5) -0.7268(6) -0.5358(5) 0.0225(18) Uani 1 1 d . . .
H27A H -0.6788 -0.6586 -0.5247 0.027 Uiso 1 1 calc R . .
C28A C -0.6360(5) -0.7684(6) -0.6132(5) 0.0226(18) Uani 1 1 d . . .
H28B H -0.6279 -0.8336 -0.6207 0.027 Uiso 1 1 calc R . .
C29A C -0.6980(5) -0.7818(6) -0.6955(5) 0.0220(18) Uani 1 1 d . . .
H29B H -0.6988 -0.7152 -0.6908 0.026 Uiso 1 1 calc R . .
C30A C -0.6663(6) -0.8359(6) -0.7735(5) 0.027(2) Uani 1 1 d . . .
H30B H -0.7128 -0.8506 -0.8260 0.032 Uiso 1 1 calc R . .
H30C H -0.6068 -0.7921 -0.7713 0.032 Uiso 1 1 calc R . .
C31A C -1.0041(6) -0.5393(6) -0.6379(5) 0.027(2) Uani 1 1 d . . .
H31A H -1.0608 -0.5192 -0.6470 0.033 Uiso 1 1 calc R . .
C32A C -1.0006(6) -0.5682(6) -0.5643(5) 0.0227(18) Uani 1 1 d . . .
H32A H -1.0570 -0.6270 -0.5830 0.027 Uiso 1 1 calc R . .
C33A C -0.9178(6) -0.6036(7) -0.5537(5) 0.0259(19) Uani 1 1 d . . .
H33B H -0.8600 -0.5473 -0.5376 0.031 Uiso 1 1 calc R . .
C34A C -0.9210(5) -0.6884(6) -0.6350(5) 0.0230(19) Uani 1 1 d . . .
H34B H -0.9733 -0.7488 -0.6478 0.028 Uiso 1 1 calc R . .
C35A C -0.9330(6) -0.6610(6) -0.7108(6) 0.028(2) Uani 1 1 d . . .
H35B H -0.8742 -0.6106 -0.7035 0.033 Uiso 1 1 calc R . .
C36A C -0.9550(7) -0.7482(8) -0.7934(6) 0.039(2) Uani 1 1 d . . .
H36A H -0.9065 -0.7808 -0.7931 0.047 Uiso 1 1 calc R . .
H36B H -1.0150 -0.7965 -0.8021 0.047 Uiso 1 1 calc R . .
C37A C -0.8563(5) -0.1689(6) -0.5958(5) 0.0239(19) Uani 1 1 d . . .
H37A H -0.8687 -0.1079 -0.5957 0.029 Uiso 1 1 calc R . .
C38A C -0.8905(6) -0.1884(6) -0.5243(5) 0.0250(19) Uani 1 1 d . . .
H38A H -0.9579 -0.1944 -0.5340 0.030 Uiso 1 1 calc R . .
C39A C -0.8806(5) -0.2812(6) -0.5259(5) 0.0254(19) Uani 1 1 d . . .
H39A H -0.8134 -0.2759 -0.5156 0.030 Uiso 1 1 calc R . .
C40A C -0.9327(6) -0.3670(6) -0.6125(6) 0.0251(19) Uani 1 1 d . . .
H40A H -1.0002 -0.3733 -0.6210 0.030 Uiso 1 1 calc R . .
C41A C -0.9002(6) -0.3448(7) -0.6838(5) 0.028(2) Uani 1 1 d . . .
H41A H -0.8344 -0.3446 -0.6781 0.034 Uiso 1 1 calc R . .
C42A C -0.9551(6) -0.4199(7) -0.7722(5) 0.028(2) Uani 1 1 d . . .
H42A H -0.9227 -0.4105 -0.8144 0.033 Uiso 1 1 calc R . .
H42B H -0.9614 -0.4878 -0.7782 0.033 Uiso 1 1 calc R . .
O1B O -0.9084(4) -0.1947(4) -0.0836(4) 0.0258(13) Uani 1 1 d . . .
O2B O -0.8541(4) -0.3201(4) -0.1631(4) 0.0238(13) Uani 1 1 d . . .
O3B O -0.9632(4) -0.3409(4) -0.3136(3) 0.0249(13) Uani 1 1 d . . .
H3BA H -0.9448 -0.3847 -0.3057 0.037 Uiso 1 1 calc R . .
O4B O -0.8742(4) -0.1521(5) -0.2949(4) 0.0325(14) Uani 1 1 d . . .
H4BA H -0.8856 -0.2031 -0.3417 0.049 Uiso 1 1 calc R . .
O5B O -0.8801(4) 0.0164(4) 0.0172(4) 0.0314(14) Uani 1 1 d . . .
H5BA H -0.8612 0.0739 0.0587 0.047 Uiso 1 1 calc R . .
O6B O -0.8134(5) -0.4994(5) -0.0860(4) 0.0366(15) Uani 1 1 d . . .
O7B O -0.7057(4) -0.5343(4) -0.1644(4) 0.0289(14) Uani 1 1 d . . .
O8B O -0.8465(4) -0.6553(4) -0.3140(4) 0.0340(15) Uani 1 1 d . . .
H8BA H -0.8975 -0.6952 -0.3489 0.051 Uiso 1 1 calc R . .
O9B O -0.9170(4) -0.5040(4) -0.3189(4) 0.0323(14) Uani 1 1 d . . .
H9BA H -0.9705 -0.5121 -0.3114 0.048 Uiso 1 1 calc R . .
O10B O -0.9265(6) -0.3952(7) -0.0073(6) 0.077(3) Uani 1 1 d . . .
H10D H -0.9416 -0.3602 0.0360 0.116 Uiso 1 1 calc R . .
O11B O -0.4951(4) -0.5755(4) -0.0748(4) 0.0260(13) Uani 1 1 d . . .
O12B O -0.4164(4) -0.4920(4) -0.1426(4) 0.0250(13) Uani 1 1 d . . .
O13B O -0.4845(4) -0.6660(4) -0.2982(4) 0.0297(14) Uani 1 1 d . . .
H13D H -0.4346 -0.6190 -0.2810 0.045 Uiso 1 1 calc R . .
O14B O -0.6741(4) -0.6723(4) -0.3143(4) 0.0318(14) Uani 1 1 d . . .
H14D H -0.6491 -0.6821 -0.3551 0.048 Uiso 1 1 calc R . .
O15B O -0.6501(4) -0.6383(5) -0.0176(4) 0.0372(15) Uani 1 1 d . . .
H15C H -0.6901 -0.6404 0.0100 0.056 Uiso 1 1 calc R . .
O16B O -0.1813(4) -0.3145(4) -0.0215(4) 0.0268(13) Uani 1 1 d . . .
O17B O -0.1896(4) -0.2264(4) -0.1010(4) 0.0273(13) Uani 1 1 d . . .
O18B O -0.1546(4) -0.3739(4) -0.2364(3) 0.0270(13) Uani 1 1 d . . .
H18C H -0.1348 -0.4198 -0.2651 0.040 Uiso 1 1 calc R . .
O19B O -0.3195(4) -0.5284(4) -0.2715(4) 0.0318(14) Uani 1 1 d . . .
O20B O -0.2605(5) -0.4417(7) 0.0474(5) 0.060(2) Uani 1 1 d . . .
H20C H -0.2699 -0.4484 0.0908 0.091 Uiso 1 1 calc R . .
O21B O -0.0902(4) 0.0465(4) 0.0098(4) 0.0262(13) Uani 1 1 d . . .
O22B O -0.2077(4) 0.0538(4) -0.0867(4) 0.0274(13) Uani 1 1 d . . .
O23B O -0.1085(4) 0.0118(4) -0.2088(4) 0.0310(14) Uani 1 1 d . . .
H23C H -0.0598 0.0491 -0.2096 0.046 Uiso 1 1 calc R . .
O24B O -0.1296(4) -0.1828(4) -0.2296(4) 0.0312(14) Uani 1 1 d . . .
H24A H -0.1178 -0.2324 -0.2257 0.037 Uiso 1 1 d R . .
O25B O -0.0080(4) -0.0510(5) 0.0889(4) 0.0373(16) Uani 1 1 d . . .
H25C H -0.0027 -0.1049 0.0547 0.056 Uiso 1 1 calc R . .
O26B O -0.3186(4) 0.2424(5) 0.0043(4) 0.0324(14) Uani 1 1 d . . .
O27B O -0.4571(4) 0.1448(4) -0.1025(3) 0.0241(13) Uani 1 1 d . . .
O28B O -0.3851(4) 0.2005(4) -0.2190(4) 0.0306(14) Uani 1 1 d . . .
H28C H -0.4410 0.1788 -0.2203 0.046 Uiso 1 1 calc R . .
O29B O -0.2441(4) 0.1068(5) -0.2217(4) 0.0315(14) Uani 1 1 d . . .
H29C H -0.1886 0.1065 -0.2095 0.038 Uiso 1 1 d R . .
O30B O -0.1390(6) 0.2754(7) 0.1011(6) 0.054(3) Uani 0.806(10) 1 d P A -1
H30D H -0.1540 0.3275 0.1126 0.081 Uiso 1 1 calc R A -1
O30' O -0.303(2) 0.171(3) 0.1253(16) 0.054(3) Uani 0.194(10) 1 d P A -2
O31B O -0.6699(4) 0.1440(4) -0.0277(4) 0.0288(14) Uani 1 1 d . . .
O32B O -0.7430(4) -0.0212(4) -0.1311(3) 0.0264(13) Uani 1 1 d . . .
O33B O -0.7771(4) 0.0437(5) -0.2558(4) 0.0361(15) Uani 1 1 d . . .
H33C H -0.7994 -0.0123 -0.2577 0.054 Uiso 1 1 calc R . .
O34B O -0.5819(4) 0.1281(4) -0.2423(4) 0.0297(14) Uani 1 1 d . . .
H34C H -0.6167 0.0893 -0.2920 0.045 Uiso 1 1 calc R . .
O35B O -0.5230(4) 0.3133(4) 0.0797(4) 0.0349(15) Uani 1 1 d . . .
H35C H -0.5230 0.3449 0.1311 0.052 Uiso 1 1 calc R . .
C1B C -0.9269(5) -0.2783(6) -0.1608(5) 0.0235(19) Uani 1 1 d . . .
H1BA H -0.9852 -0.3290 -0.1677 0.028 Uiso 1 1 calc R . .
C2B C -0.9396(5) -0.2551(6) -0.2348(5) 0.0244(19) Uani 1 1 d . . .
H2BA H -0.9928 -0.2278 -0.2341 0.029 Uiso 1 1 calc R . .
C3B C -0.8561(6) -0.1762(6) -0.2262(6) 0.026(2) Uani 1 1 d . . .
H3BB H -0.8026 -0.2032 -0.2297 0.032 Uiso 1 1 calc R . .
C4B C -0.8326(6) -0.0883(6) -0.1412(5) 0.0264(19) Uani 1 1 d . . .
H4BB H -0.8808 -0.0542 -0.1403 0.032 Uiso 1 1 calc R . .
C5B C -0.8243(5) -0.1155(6) -0.0665(5) 0.0246(19) Uani 1 1 d . . .
H5BB H -0.7701 -0.1409 -0.0632 0.030 Uiso 1 1 calc R . .
C6B C -0.8117(6) -0.0306(7) 0.0189(5) 0.028(2) Uani 1 1 d . . .
H6BA H -0.8142 -0.0556 0.0626 0.034 Uiso 1 1 calc R . .
H6BB H -0.7497 0.0189 0.0362 0.034 Uiso 1 1 calc R . .
C7B C -0.7997(5) -0.5701(6) -0.1605(5) 0.0242(19) Uani 1 1 d . . .
H7BA H -0.8096 -0.6348 -0.1575 0.029 Uiso 1 1 calc R . .
C8B C -0.8629(6) -0.5858(6) -0.2396(5) 0.026(2) Uani 1 1 d . . .
H8BB H -0.9281 -0.6135 -0.2386 0.032 Uiso 1 1 calc R . .
C9B C -0.8529(6) -0.4876(6) -0.2439(6) 0.0261(19) Uani 1 1 d . . .
H9BB H -0.7884 -0.4601 -0.2467 0.031 Uiso 1 1 calc R . .
C10B C -0.8686(6) -0.4150(6) -0.1622(6) 0.028(2) Uani 1 1 d . . .
H10E H -0.9346 -0.4407 -0.1621 0.034 Uiso 1 1 calc R . .
C11B C -0.8065(7) -0.4047(7) -0.0832(6) 0.033(2) Uani 1 1 d . . .
H11C H -0.7409 -0.3709 -0.0790 0.040 Uiso 1 1 calc R . .
C12B C -0.8303(8) -0.3463(8) -0.0012(7) 0.046(3) Uani 1 1 d . . .
H12C H -0.7880 -0.3432 0.0488 0.055 Uiso 1 1 calc R . .
H12D H -0.8226 -0.2773 0.0072 0.055 Uiso 1 1 calc R . .
C13B C -0.4541(6) -0.5846(6) -0.1428(5) 0.0246(19) Uani 1 1 d . . .
H13E H -0.4036 -0.6149 -0.1382 0.030 Uiso 1 1 calc R . .
C14B C -0.5277(6) -0.6529(7) -0.2286(5) 0.029(2) Uani 1 1 d . . .
H14E H -0.5540 -0.7193 -0.2301 0.035 Uiso 1 1 calc R . .
C15B C -0.6052(6) -0.6081(7) -0.2346(5) 0.029(2) Uani 1 1 d . . .
H15D H -0.5788 -0.5424 -0.2343 0.034 Uiso 1 1 calc R . .
C16B C -0.6438(6) -0.5913(6) -0.1612(5) 0.0240(19) Uani 1 1 d . . .
H16B H -0.6801 -0.6570 -0.1663 0.029 Uiso 1 1 calc R . .
C17B C -0.5704(6) -0.5335(6) -0.0741(6) 0.0255(19) Uani 1 1 d . . .
H17B H -0.5453 -0.4622 -0.0621 0.031 Uiso 1 1 calc R . .
C18B C -0.6091(6) -0.5386(6) -0.0018(5) 0.029(2) Uani 1 1 d . . .
H18D H -0.5586 -0.5039 0.0523 0.035 Uiso 1 1 calc R . .
H18E H -0.6563 -0.5037 0.0055 0.035 Uiso 1 1 calc R . .
C19B C -0.1545(6) -0.2958(6) -0.0867(6) 0.029(2) Uani 1 1 d . . .
H19C H -0.0852 -0.2689 -0.0701 0.035 Uiso 1 1 calc R . .
C20B C -0.1854(6) -0.3929(7) -0.1707(5) 0.026(2) Uani 1 1 d . . .
H20D H -0.1570 -0.4412 -0.1611 0.031 Uiso 1 1 calc R . .
C21B C -0.2913(6) -0.4372(7) -0.1956(5) 0.026(2) Uani 1 1 d . . .
H21B H -0.3206 -0.3898 -0.2057 0.031 Uiso 1 1 calc R . .
C22B C -0.3156(6) -0.4513(6) -0.1200(5) 0.0242(19) Uani 1 1 d . . .
H22B H -0.2874 -0.5001 -0.1111 0.029 Uiso 1 1 calc R . .
C23B C -0.2822(6) -0.3556(6) -0.0392(6) 0.028(2) Uani 1 1 d . . .
H23D H -0.3124 -0.3076 -0.0471 0.033 Uiso 1 1 calc R . .
C24B C -0.2984(7) -0.3664(8) 0.0401(6) 0.042(3) Uani 1 1 d . . .
H24E H -0.2678 -0.3019 0.0920 0.050 Uiso 1 1 calc R . .
H24F H -0.3658 -0.3860 0.0355 0.050 Uiso 1 1 calc R . .
C25B C -0.1106(5) 0.0655(6) -0.0596(5) 0.0239(19) Uani 1 1 d . . .
H25D H -0.0726 0.1348 -0.0449 0.029 Uiso 1 1 calc R . .
C26B C -0.0897(5) -0.0089(6) -0.1376(5) 0.0233(19) Uani 1 1 d . . .
H26B H -0.0227 -0.0041 -0.1227 0.028 Uiso 1 1 calc R . .
C27B C -0.1496(6) -0.1132(6) -0.1602(6) 0.028(2) Uani 1 1 d . . .
H27B H -0.2167 -0.1188 -0.1753 0.033 Uiso 1 1 calc R . .
C28B C -0.1270(6) -0.1317(6) -0.0825(5) 0.0226(18) Uani 1 1 d . . .
H28D H -0.0616 -0.1332 -0.0714 0.027 Uiso 1 1 calc R . .
C29B C -0.1397(5) -0.0511(6) -0.0013(5) 0.0216(18) Uani 1 1 d . . .
H29D H -0.2072 -0.0583 -0.0087 0.026 Uiso 1 1 calc R . .
C30B C -0.1028(6) -0.0592(7) 0.0783(6) 0.033(2) Uani 1 1 d . . .
H30E H -0.1106 -0.0055 0.1289 0.039 Uiso 1 1 calc R . .
H30F H -0.1380 -0.1241 0.0740 0.039 Uiso 1 1 calc R . .
C31B C -0.3760(5) 0.2291(6) -0.0724(6) 0.026(2) Uani 1 1 d . . .
H31B H -0.3951 0.2900 -0.0611 0.032 Uiso 1 1 calc R . .
C32B C -0.3273(6) 0.2110(7) -0.1432(6) 0.035(2) Uani 1 1 d . . .
H32B H -0.2716 0.2709 -0.1232 0.042 Uiso 1 1 calc R . .
C33B C -0.2933(6) 0.1226(6) -0.1576(5) 0.0264(19) Uani 1 1 d . . .
H33D H -0.3485 0.0621 -0.1782 0.032 Uiso 1 1 calc R . .
C34B C -0.2343(6) 0.1391(7) -0.0731(6) 0.031(2) Uani 1 1 d . . .
H34D H -0.1771 0.1972 -0.0540 0.038 Uiso 1 1 calc R . .
C35B C -0.2849(7) 0.1607(7) -0.0049(6) 0.038(2) Uani 1 1 d . A .
H35D H -0.3386 0.1002 -0.0207 0.045 Uiso 1 1 calc R . .
C36B C -0.2225(10) 0.1905(10) 0.0838(7) 0.066(4) Uani 1 1 d . . .
H36C H -0.2562 0.2111 0.1284 0.079 Uiso 1 1 d R A -1
H36D H -0.2033 0.1335 0.0840 0.079 Uiso 1 1 d R A -1
C37B C -0.7366(6) 0.0795(6) -0.1082(6) 0.031(2) Uani 1 1 d . . .
H37B H -0.7986 0.0879 -0.1035 0.037 Uiso 1 1 calc R . .
C38B C -0.7092(6) 0.1077(6) -0.1759(6) 0.027(2) Uani 1 1 d . . .
H38B H -0.7068 0.1783 -0.1597 0.033 Uiso 1 1 calc R . .
C39B C -0.6131(5) 0.0973(6) -0.1825(5) 0.0245(19) Uani 1 1 d . . .
H39B H -0.6155 0.0265 -0.2000 0.029 Uiso 1 1 calc R . .
C40B C -0.5450(5) 0.1628(6) -0.0965(5) 0.0252(19) Uani 1 1 d . . .
H40B H -0.5376 0.2343 -0.0818 0.030 Uiso 1 1 calc R . .
C41B C -0.5759(5) 0.1393(7) -0.0258(5) 0.0252(19) Uani 1 1 d . . .
H41B H -0.5740 0.0715 -0.0353 0.030 Uiso 1 1 calc R . .
C42B C -0.5189(6) 0.2156(7) 0.0639(6) 0.034(2) Uani 1 1 d . . .
H42C H -0.5428 0.1972 0.1065 0.040 Uiso 1 1 calc R . .
H42D H -0.4536 0.2162 0.0709 0.040 Uiso 1 1 calc R . .
O1W O -0.7938(6) 0.1379(5) -0.3621(5) 0.067(2) Uani 1 1 d . . .
O2W O -0.1939(4) -0.5650(5) -0.8226(4) 0.0428(17) Uani 1 1 d . . .
O3W O -0.9457(4) -0.1117(5) -0.7940(4) 0.0415(17) Uani 1 1 d . . .
O4W O -0.3613(4) -0.5380(5) 0.1207(4) 0.0410(16) Uani 1 1 d . . .
O5W O -0.9660(4) -0.0288(5) -0.3708(4) 0.0278(19) Uani 0.843(11) 1 d P . .
O6W O -1.0272(4) -0.0719(5) -0.6616(4) 0.0440(17) Uani 1 1 d . . .
O7W O -0.8306(5) -0.7220(6) -0.0536(5) 0.057(2) Uani 1 1 d . . .
O8W O -0.9475(5) 0.1335(6) -0.2088(5) 0.042(2) Uani 0.843(11) 1 d P B -1
O8' O -0.984(3) 0.139(3) -0.266(3) 0.042(2) Uani 0.157(11) 1 d P B -2
O9W O -0.8305(6) -0.7847(6) 0.0670(6) 0.062(2) Uani 1 1 d . . .
O10W O -0.6439(7) -0.6562(6) -0.8237(6) 0.071(3) Uani 1 1 d . . .
O11W O -1.0317(5) -0.3173(5) 0.1032(4) 0.0494(18) Uani 1 1 d . . .
O12W O -0.6008(5) -0.4547(6) -0.7241(5) 0.062(2) Uani 1 1 d . . .
O13W O -0.9648(6) 0.0549(6) -0.4883(5) 0.067(2) Uani 1 1 d . . .
O14W O -0.4362(6) -0.3962(6) -0.7714(5) 0.069(2) Uani 1 1 d . . .
O15W O -0.7348(7) -0.4000(8) -0.8119(7) 0.082(3) Uani 1 1 d . . .
O16W O -0.3096(6) -0.1330(6) 0.1451(6) 0.065(2) Uani 1 1 d . . .
O17W O -0.6010(6) -0.3062(7) 0.1273(6) 0.072(2) Uani 1 1 d . . .
O18W O -0.1698(7) -0.0099(9) -0.7041(7) 0.091(3) Uani 1 1 d . . .
O19W O -0.3429(7) 0.1609(7) -0.7635(6) 0.089(3) Uani 1 1 d . . .
O20W O -1.0160(6) -0.7781(7) -0.4191(7) 0.095(4) Uani 1 1 d . . .
O21W O -0.0659(7) -0.7940(8) -0.2836(8) 0.081(4) Uani 0.843(11) 1 d P . .
O22W O -0.0181(14) -0.5670(17) -0.0366(13) 0.100(6) Uani 0.50 1 d P C -1
O22' O -0.186(3) -0.569(3) 0.002(3) 0.100(6) Uani 0.25 1 d P D -2
O22" O -0.1463(11) -0.5558(13) -0.0450(13) 0.076(5) Uani 0.50 1 d P E -3
O23W O -0.1062(5) -0.5332(6) -0.3619(6) 0.0110(16) Uani 0.566(8) 1 d PU F -1
O23' O -0.1044(7) -0.5446(8) -0.3121(8) 0.0110(16) Uani 0.434(8) 1 d PU F -2
O24W O -0.1355(7) -0.6352(10) -0.2184(9) 0.136(5) Uani 1 1 d . . .
O25W O -0.1791(12) -0.7361(10) -0.4659(9) 0.112(8) Uani 0.71(2) 1 d P . -1
O26W O -0.1944(16) 0.1796(13) -0.6405(14) 0.110(9) Uani 0.50 1 d P . .
O27W O -0.8879(11) -0.5659(12) 0.0494(11) 0.085(7) Uani 0.50 1 d P . .
O28W O -0.0692(17) 0.3582(19) 0.0596(16) 0.017(7) Uani 0.194(10) 1 d PU A -2
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
C2 Fe1 C3 89.4(4) . .
C2 Fe1 C1 97.5(4) . .
C3 Fe1 C1 92.7(4) . .
C2 Fe1 S2 158.4(3) . .
C3 Fe1 S2 89.2(3) . .
C1 Fe1 S2 104.1(3) . .
C2 Fe1 S1 86.0(3) . .
C3 Fe1 S1 150.9(3) . .
C1 Fe1 S1 116.4(3) . .
S2 Fe1 S1 84.81(9) . .
C2 Fe1 Fe2 102.4(3) . .
C3 Fe1 Fe2 97.6(3) . .
C1 Fe1 Fe2 157.7(3) . .
S2 Fe1 Fe2 56.54(7) . .
S1 Fe1 Fe2 55.75(7) . .
C6 Fe2 C4 94.2(4) . .
C6 Fe2 C5 87.1(4) . .
C4 Fe2 C5 95.0(4) . .
C6 Fe2 S1 90.2(3) . .
C4 Fe2 S1 102.4(3) . .
C5 Fe2 S1 162.6(3) . .
C6 Fe2 S2 156.5(3) . .
C4 Fe2 S2 109.3(3) . .
C5 Fe2 S2 90.1(3) . .
S1 Fe2 S2 85.53(9) . .
C6 Fe2 Fe1 102.5(3) . .
C4 Fe2 Fe1 153.3(3) . .
C5 Fe2 Fe1 106.5(3) . .
S1 Fe2 Fe1 57.36(7) . .
S2 Fe2 Fe1 56.10(7) . .
C8 S1 Fe2 106.6(4) . .
C8 S1 Fe1 111.0(3) . .
Fe2 S1 Fe1 66.89(8) . .
C7 S2 Fe1 109.7(3) . .
C7 S2 Fe2 114.8(3) . .
Fe1 S2 Fe2 67.37(8) . .
O7 S3 O8 113.9(5) . .
O7 S3 O9 112.1(5) . .
O8 S3 O9 109.8(5) . .
O7 S3 C12 106.6(5) . .
O8 S3 C12 108.8(5) . .
O9 S3 C12 105.1(4) . .
O24W Na1 O9A 102.1(4) . 1_545
O24W Na1 O19B 84.9(3) . .
O9A Na1 O19B 167.8(4) 1_545 .
O24W Na1 O18A 142.3(4) . .
O9A Na1 O18A 110.8(2) 1_545 .
O19B Na1 O18A 66.51(19) . .
O24W Na1 O3A 148.9(5) . 1_545
O9A Na1 O3A 60.52(19) 1_545 1_545
O19B Na1 O3A 108.6(3) . 1_545
O18A Na1 O3A 67.37(18) . 1_545
O24W Na1 O28B 91.3(4) . 1_545
O9A Na1 O28B 67.2(2) 1_545 1_545
O19B Na1 O28B 103.0(3) . 1_545
O18A Na1 O28B 117.9(3) . 1_545
O3A Na1 O28B 58.8(2) 1_545 1_545
O18A Na1' O9A 114.9(6) . 1_545
O18A Na1' O24W 135.0(9) . .
O9A Na1' O24W 95.0(7) 1_545 .
C9 N1 C8 118.5(8) . .
C9 N1 C7 121.5(7) . .
C8 N1 C7 112.1(7) . .
O1 C1 Fe1 175.8(8) . .
O2 C2 Fe1 176.7(8) . .
O3 C3 Fe1 179.4(8) . .
O4 C4 Fe2 176.5(8) . .
O5 C5 Fe2 175.9(9) . .
O6 C6 Fe2 176.4(8) . .
N1 C7 S2 117.6(6) . .
N1 C8 S1 115.8(6) . .
C10 C9 N1 120.8(9) . .
C10 C9 C14 117.0(9) . .
N1 C9 C14 122.2(8) . .
C11 C10 C9 120.3(9) . .
C10 C11 C12 121.5(9) . .
C11 C12 C13 118.2(9) . .
C11 C12 S3 121.4(7) . .
C13 C12 S3 120.4(8) . .
C14 C13 C12 120.1(9) . .
C13 C14 C9 122.8(9) . .
C1A O1A C5A 116.1(6) . .
C1A O2A C10A 118.0(6) . .
C2A O3A Na1 132.6(5) . 1_565
C7A O6A C11A 113.0(6) . .
C7A O7A C16A 119.0(6) . .
C9A O9A Na1 140.7(5) . 1_565
C9A O9A Na1' 120.2(8) . 1_565
Na1 O9A Na1' 20.6(5) 1_565 1_565
C13A O11A C17A 115.1(6) . .
C22A O12A C13A 120.1(6) . .
C19A O16A C23A 114.0(6) . .
C19A O17A C28A 116.6(6) . .
C20A O18A Na1' 98.4(7) . .
C20A O18A Na1 117.1(5) . .
Na1' O18A Na1 20.0(5) . .
C25A O21A C29A 114.8(6) . .
C25A O22A C34A 120.6(6) . .
C31A O26A C35A 116.7(6) . .
C40A O27A C31A 119.2(6) . .
C37A O31A C41A 117.0(6) . .
C37A O32A C4A 118.8(6) . .
O1A C1A O2A 110.1(6) . .
O1A C1A C2A 110.1(6) . .
O2A C1A C2A 107.9(6) . .
O3A C2A C3A 112.9(6) . .
O3A C2A C1A 111.3(6) . .
C3A C2A C1A 108.4(6) . .
O4A C3A C2A 110.0(6) . .
O4A C3A C4A 111.2(7) . .
C2A C3A C4A 109.4(7) . .
O32A C4A C5A 109.9(6) . .
O32A C4A C3A 106.6(6) . .
C5A C4A C3A 113.5(7) . .
O1A C5A C6A 107.4(7) . .
O1A C5A C4A 109.8(7) . .
C6A C5A C4A 113.6(7) . .
O5A C6A C5A 111.9(7) . .
O6A C7A O7A 110.9(7) . .
O6A C7A C8A 111.8(7) . .
O7A C7A C8A 108.2(7) . .
O8A C8A C7A 112.2(7) . .
O8A C8A C9A 109.8(6) . .
C7A C8A C9A 111.7(7) . .
O9A C9A C10A 109.3(7) . .
O9A C9A C8A 113.3(7) . .
C10A C9A C8A 107.2(7) . .
O2A C10A C11A 109.7(7) . .
O2A C10A C9A 106.7(6) . .
C11A C10A C9A 109.9(7) . .
O6A C11A C12A 105.1(7) . .
O6A C11A C10A 107.8(7) . .
C12A C11A C10A 112.9(7) . .
O10A C12A C11A 109.8(8) . .
O11A C13A O12A 112.1(6) . .
O11A C13A C14A 110.6(7) . .
O12A C13A C14A 107.6(6) . .
O13A C14A C15A 110.9(6) . .
O13A C14A C13A 110.7(7) . .
C15A C14A C13A 110.1(7) . .
O14A C15A C14A 110.2(7) . .
O14A C15A C16A 108.8(6) . .
C14A C15A C16A 110.0(6) . .
O7A C16A C17A 110.8(7) . .
O7A C16A C15A 105.6(6) . .
C17A C16A C15A 113.2(6) . .
O11A C17A C16A 111.7(6) . .
O11A C17A C18A 108.1(6) . .
C16A C17A C18A 109.6(7) . .
O15A C18A C17A 111.9(7) . .
O17A C19A O16A 110.9(6) . .
O17A C19A C20A 109.9(7) . .
O16A C19A C20A 109.4(6) . .
O18A C20A C19A 109.6(7) . .
O18A C20A C21A 112.2(7) . .
C19A C20A C21A 111.4(7) . .
O19A C21A C22A 108.9(7) . .
O19A C21A C20A 110.6(7) . .
C22A C21A C20A 108.3(7) . .
O12A C22A C21A 110.3(7) . .
O12A C22A C23A 110.4(7) . .
C21A C22A C23A 110.2(7) . .
O16A C23A C22A 110.3(6) . .
O16A C23A C24A 105.5(7) . .
C22A C23A C24A 113.1(7) . .
O20A C24A C23A 110.6(7) . .
O22A C25A O21A 111.2(7) . .
O22A C25A C26A 106.4(7) . .
O21A C25A C26A 110.3(7) . .
O23A C26A C25A 112.9(7) . .
O23A C26A C27A 110.8(7) . .
C25A C26A C27A 109.4(7) . .
O24A C27A C26A 112.0(6) . .
O24A C27A C28A 108.5(7) . .
C26A C27A C28A 107.3(6) . .
O17A C28A C29A 109.9(6) . .
O17A C28A C27A 106.0(6) . .
C29A C28A C27A 111.5(6) . .
O21A C29A C30A 106.3(6) . .
O21A C29A C28A 109.5(6) . .
C30A C29A C28A 111.9(7) . .
O25A C30A C29A 112.3(7) . .
O26A C31A O27A 109.7(7) . .
O26A C31A C32A 109.7(7) . .
O27A C31A C32A 109.3(6) . .
O28A C32A C33A 111.9(7) . .
O28A C32A C31A 115.6(7) . .
C33A C32A C31A 109.3(7) . .
O29A C33A C34A 108.4(7) . .
O29A C33A C32A 111.1(7) . .
C34A C33A C32A 111.2(7) . .
O22A C34A C33A 107.8(6) . .
O22A C34A C35A 108.5(6) . .
C33A C34A C35A 110.5(7) . .
O26A C35A C36A 106.7(7) . .
O26A C35A C34A 110.8(7) . .
C36A C35A C34A 111.6(7) . .
O30A C36A C35A 111.7(8) . .
O31A C37A O32A 111.8(6) . .
O31A C37A C38A 109.7(6) . .
O32A C37A C38A 106.4(7) . .
O33A C38A C39A 111.7(7) . .
O33A C38A C37A 109.0(6) . .
C39A C38A C37A 111.9(7) . .
O34A C39A C38A 109.3(7) . .
O34A C39A C40A 111.2(7) . .
C38A C39A C40A 109.9(7) . .
O27A C40A C39A 110.8(7) . .
O27A C40A C41A 112.0(6) . .
C39A C40A C41A 109.7(7) . .
O31A C41A C42A 107.5(7) . .
O31A C41A C40A 112.2(7) . .
C42A C41A C40A 113.8(7) . .
O35A C42A C41A 109.4(7) . .
C1B O1B C5B 113.6(6) . .
C1B O2B C10B 119.9(6) . .
C7B O6B C11B 115.8(7) . .
C7B O7B C16B 119.0(6) . .
C13B O11B C17B 115.0(6) . .
C13B O12B C22B 117.3(6) . .
C19B O16B C23B 113.2(6) . .
C19B O17B C28B 119.3(6) . .
C21B O19B Na1 141.2(5) . .
C25B O21B C29B 116.3(6) . .
C34B O22B C25B 118.8(6) . .
C31B O26B C35B 114.0(6) . .
C31B O27B C40B 117.8(6) . .
C32B O28B Na1 120.9(5) . 1_565
C37B O31B C41B 114.5(6) . .
C37B O32B C4B 117.2(6) . .
O1B C1B O2B 111.3(6) . .
O1B C1B C2B 111.7(7) . .
O2B C1B C2B 107.7(6) . .
O3B C2B C1B 111.8(7) . .
O3B C2B C3B 111.6(7) . .
C1B C2B C3B 111.2(7) . .
O4B C3B C4B 112.2(7) . .
O4B C3B C2B 108.9(7) . .
C4B C3B C2B 109.6(7) . .
O32B C4B C3B 106.8(6) . .
O32B C4B C5B 108.5(6) . .
C3B C4B C5B 112.8(7) . .
O1B C5B C6B 108.1(6) . .
O1B C5B C4B 108.6(6) . .
C6B C5B C4B 114.0(7) . .
O5B C6B C5B 112.3(7) . .
O6B C7B O7B 109.0(6) . .
O6B C7B C8B 112.1(7) . .
O7B C7B C8B 107.8(7) . .
O8B C8B C7B 111.2(7) . .
O8B C8B C9B 110.0(7) . .
C7B C8B C9B 110.6(7) . .
O9B C9B C10B 112.0(7) . .
O9B C9B C8B 109.6(7) . .
C10B C9B C8B 108.2(7) . .
O2B C10B C11B 110.6(7) . .
O2B C10B C9B 108.8(7) . .
C11B C10B C9B 111.9(7) . .
O6B C11B C10B 111.1(7) . .
O6B C11B C12B 105.3(7) . .
C10B C11B C12B 113.4(8) . .
O10B C12B C11B 109.1(8) . .
O11B C13B O12B 112.5(6) . .
O11B C13B C14B 109.3(7) . .
O12B C13B C14B 107.9(6) . .
O13B C14B C15B 112.4(7) . .
O13B C14B C13B 109.1(7) . .
C15B C14B C13B 109.0(7) . .
O14B C15B C16B 112.0(7) . .
O14B C15B C14B 108.9(7) . .
C16B C15B C14B 110.8(7) . .
O7B C16B C15B 107.2(6) . .
O7B C16B C17B 108.5(7) . .
C15B C16B C17B 113.7(7) . .
O11B C17B C18B 106.3(6) . .
O11B C17B C16B 110.6(7) . .
C18B C17B C16B 112.1(7) . .
O15B C18B C17B 111.8(7) . .
O16B C19B O17B 113.0(7) . .
O16B C19B C20B 110.2(6) . .
O17B C19B C20B 109.1(7) . .
O18B C20B C21B 111.4(6) . .
O18B C20B C19B 109.9(7) . .
C21B C20B C19B 108.9(7) . .
O19B C21B C22B 112.2(7) . .
O19B C21B C20B 108.9(7) . .
C22B C21B C20B 106.4(7) . .
O12B C22B C23B 110.1(6) . .
O12B C22B C21B 106.7(6) . .
C23B C22B C21B 111.9(7) . .
O16B C23B C22B 108.3(6) . .
O16B C23B C24B 105.6(7) . .
C22B C23B C24B 114.2(7) . .
O20B C24B C23B 109.2(8) . .
O21B C25B O22B 112.5(6) . .
O21B C25B C26B 110.3(6) . .
O22B C25B C26B 105.5(6) . .
O23B C26B C27B 109.8(7) . .
O23B C26B C25B 110.6(6) . .
C27B C26B C25B 108.7(7) . .
O24B C27B C28B 109.4(7) . .
O24B C27B C26B 109.8(7) . .
C28B C27B C26B 107.8(7) . .
O17B C28B C27B 107.8(6) . .
O17B C28B C29B 108.3(6) . .
C27B C28B C29B 111.8(7) . .
O21B C29B C30B 107.9(7) . .
O21B C29B C28B 109.4(6) . .
C30B C29B C28B 112.0(7) . .
O25B C30B C29B 109.8(7) . .
O26B C31B O27B 110.2(7) . .
O26B C31B C32B 111.8(7) . .
O27B C31B C32B 107.3(7) . .
O28B C32B C31B 111.0(7) . .
O28B C32B C33B 112.9(7) . .
C31B C32B C33B 109.8(7) . .
O29B C33B C32B 110.5(7) . .
O29B C33B C34B 112.0(7) . .
C32B C33B C34B 109.2(7) . .
O22B C34B C35B 110.8(7) . .
O22B C34B C33B 108.5(7) . .
C35B C34B C33B 111.6(7) . .
O26B C35B C34B 111.0(8) . .
O26B C35B C36B 105.9(8) . .
C34B C35B C36B 112.4(9) . .
O30B C36B C35B 107.1(10) . .
O30B C36B O30' 137.5(16) . .
C35B C36B O30' 96.0(14) . .
O32B C37B O31B 110.7(7) . .
O32B C37B C38B 110.3(7) . .
O31B C37B C38B 109.2(6) . .
O33B C38B C37B 108.7(7) . .
O33B C38B C39B 110.6(7) . .
C37B C38B C39B 109.4(7) . .
O34B C39B C40B 107.7(6) . .
O34B C39B C38B 111.6(7) . .
C40B C39B C38B 108.6(7) . .
O27B C40B C39B 107.4(7) . .
O27B C40B C41B 108.9(6) . .
C39B C40B C41B 111.7(7) . .
O31B C41B C42B 104.3(7) . .
O31B C41B C40B 109.0(6) . .
C42B C41B C40B 113.2(7) . .
O35B C42B C41B 110.9(7) . .
Na1 O24W Na1' 18.9(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C2 1.731(10) .
Fe1 C3 1.755(10) .
Fe1 C1 1.847(12) .
Fe1 S2 2.250(3) .
Fe1 S1 2.291(3) .
Fe1 Fe2 2.5020(18) .
Fe2 C6 1.772(12) .
Fe2 C4 1.785(11) .
Fe2 C5 1.799(10) .
Fe2 S1 2.248(3) .
Fe2 S2 2.261(3) .
S1 C8 1.850(10) .
S2 C7 1.828(9) .
S3 O7 1.413(8) .
S3 O8 1.444(8) .
S3 O9 1.477(7) .
S3 C12 1.744(10) .
Na1 O24W 2.721(12) .
Na1 O9A 2.742(7) 1_545
Na1 O19B 2.845(8) .
Na1 O18A 2.865(8) .
Na1 O3A 2.917(8) 1_545
Na1 O28B 2.980(10) 1_545
Na1' O18A 2.717(16) .
Na1' O9A 2.755(17) 1_545
Na1' O24W 3.00(2) .
O1 C1 1.095(11) .
O2 C2 1.181(11) .
O3 C3 1.144(11) .
O4 C4 1.143(11) .
O5 C5 1.116(11) .
O6 C6 1.151(12) .
N1 C9 1.404(12) .
N1 C8 1.422(12) .
N1 C7 1.468(13) .
C9 C10 1.405(13) .
C9 C14 1.401(13) .
C10 C11 1.382(13) .
C11 C12 1.387(13) .
C12 C13 1.403(13) .
C13 C14 1.354(13) .
O1A C1A 1.403(10) .
O1A C5A 1.450(10) .
O2A C1A 1.422(9) .
O2A C10A 1.443(9) .
O3A C2A 1.414(10) .
O3A Na1 2.917(8) 1_565
O4A C3A 1.424(10) .
O5A C6A 1.418(10) .
O6A C7A 1.414(10) .
O6A C11A 1.468(10) .
O7A C7A 1.413(10) .
O7A C16A 1.457(9) .
O8A C8A 1.430(9) .
O9A C9A 1.391(10) .
O9A Na1 2.742(7) 1_565
O9A Na1' 2.755(17) 1_565
O10A C12A 1.433(11) .
O11A C13A 1.398(10) .
O11A C17A 1.414(10) .
O12A C22A 1.401(10) .
O12A C13A 1.440(9) .
O13A C14A 1.456(9) .
O14A C15A 1.455(9) .
O15A C18A 1.423(10) .
O16A C19A 1.428(10) .
O16A C23A 1.451(10) .
O17A C19A 1.395(10) .
O17A C28A 1.461(9) .
O18A C20A 1.427(10) .
O19A C21A 1.422(10) .
O20A C24A 1.465(13) .
O21A C25A 1.411(10) .
O21A C29A 1.436(10) .
O22A C25A 1.404(11) .
O22A C34A 1.447(9) .
O23A C26A 1.400(10) .
O24A C27A 1.406(10) .
O25A C30A 1.399(10) .
O26A C31A 1.401(10) .
O26A C35A 1.423(10) .
O27A C40A 1.403(10) .
O27A C31A 1.447(10) .
O28A C32A 1.356(10) .
O29A C33A 1.430(10) .
O30A C36A 1.413(11) .
O31A C37A 1.394(10) .
O31A C41A 1.411(10) .
O32A C37A 1.415(9) .
O32A C4A 1.445(9) .
O33A C38A 1.415(10) .
O34A C39A 1.396(10) .
O35A C42A 1.468(10) .
C1A C2A 1.520(11) .
C2A C3A 1.511(11) .
C3A C4A 1.520(12) .
C4A C5A 1.516(11) .
C5A C6A 1.496(12) .
C7A C8A 1.488(12) .
C8A C9A 1.537(11) .
C9A C10A 1.532(12) .
C10A C11A 1.514(12) .
C11A C12A 1.506(12) .
C13A C14A 1.491(12) .
C14A C15A 1.483(12) .
C15A C16A 1.525(11) .
C16A C17A 1.510(11) .
C17A C18A 1.534(12) .
C19A C20A 1.510(12) .
C20A C21A 1.521(12) .
C21A C22A 1.496(12) .
C22A C23A 1.501(11) .
C23A C24A 1.512(12) .
C25A C26A 1.509(12) .
C26A C27A 1.531(12) .
C27A C28A 1.544(12) .
C28A C29A 1.519(12) .
C29A C30A 1.511(12) .
C31A C32A 1.526(12) .
C32A C33A 1.510(12) .
C33A C34A 1.489(12) .
C34A C35A 1.551(12) .
C35A C36A 1.458(13) .
C37A C38A 1.542(11) .
C38A C39A 1.463(12) .
C39A C40A 1.503(12) .
C40A C41A 1.545(12) .
C41A C42A 1.484(12) .
O1B C1B 1.382(10) .
O1B C5B 1.456(9) .
O2B C1B 1.410(9) .
O2B C10B 1.435(10) .
O3B C2B 1.405(10) .
O4B C3B 1.409(10) .
O5B C6B 1.408(10) .
O6B C7B 1.413(10) .
O6B C11B 1.420(11) .
O7B C7B 1.445(10) .
O7B C16B 1.443(10) .
O8B C8B 1.423(9) .
O9B C9B 1.416(10) .
O10B C12B 1.463(13) .
O11B C13B 1.406(10) .
O11B C17B 1.446(10) .
O12B C13B 1.412(10) .
O12B C22B 1.456(9) .
O13B C14B 1.445(10) .
O14B C15B 1.429(10) .
O15B C18B 1.416(10) .
O16B C19B 1.385(10) .
O16B C23B 1.466(10) .
O17B C19B 1.392(10) .
O17B C28B 1.432(9) .
O18B C20B 1.418(9) .
O19B C21B 1.414(11) .
O20B C24B 1.452(13) .
O21B C25B 1.375(10) .
O21B C29B 1.443(10) .
O22B C34B 1.405(10) .
O22B C25B 1.441(9) .
O23B C26B 1.416(9) .
O24B C27B 1.396(10) .
O25B C30B 1.409(10) .
O26B C31B 1.410(10) .
O26B C35B 1.429(11) .
O27B C31B 1.428(10) .
O27B C40B 1.449(10) .
O28B C32B 1.416(11) .
O28B Na1 2.980(10) 1_565
O29B C33B 1.419(10) .
O30B C36B 1.501(17) .
O30' C36B 1.55(3) .
O31B C37B 1.424(10) .
O31B C41B 1.457(10) .
O32B C37B 1.415(10) .
O32B C4B 1.459(9) .
O33B C38B 1.424(10) .
O34B C39B 1.417(10) .
O35B C42B 1.437(11) .
C1B C2B 1.480(12) .
C2B C3B 1.494(11) .
C3B C4B 1.485(12) .
C4B C5B 1.528(12) .
C5B C6B 1.496(12) .
C7B C8B 1.470(12) .
C8B C9B 1.522(12) .
C9B C10B 1.523(12) .
C10B C11B 1.493(12) .
C11B C12B 1.516(14) .
C13B C14B 1.533(12) .
C14B C15B 1.515(12) .
C15B C16B 1.454(12) .
C16B C17B 1.534(12) .
C17B C18B 1.502(12) .
C19B C20B 1.535(12) .
C20B C21B 1.531(11) .
C21B C22B 1.516(11) .
C22B C23B 1.492(12) .
C23B C24B 1.519(12) .
C25B C26B 1.531(12) .
C26B C27B 1.516(11) .
C27B C28B 1.514(12) .
C28B C29B 1.549(11) .
C29B C30B 1.495(12) .
C31B C32B 1.510(12) .
C32B C33B 1.510(12) .
C33B C34B 1.514(12) .
C34B C35B 1.494(13) .
C35B C36B 1.532(14) .
C37B C38B 1.503(12) .
C38B C39B 1.537(12) .
C39B C40B 1.494(12) .
C40B C41B 1.536(11) .
C41B C42B 1.510(12) .
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
C2 Fe1 Fe2 C6 5.8(4) .
C3 Fe1 Fe2 C6 -85.3(4) .
C1 Fe1 Fe2 C6 157.9(8) .
S2 Fe1 Fe2 C6 -169.3(3) .
S1 Fe1 Fe2 C6 82.1(3) .
C2 Fe1 Fe2 C4 -121.6(8) .
C3 Fe1 Fe2 C4 147.4(8) .
C1 Fe1 Fe2 C4 30.6(10) .
S2 Fe1 Fe2 C4 63.4(7) .
S1 Fe1 Fe2 C4 -45.2(7) .
C2 Fe1 Fe2 C5 96.4(4) .
C3 Fe1 Fe2 C5 5.3(4) .
C1 Fe1 Fe2 C5 -111.5(8) .
S2 Fe1 Fe2 C5 -78.7(3) .
S1 Fe1 Fe2 C5 172.7(3) .
C2 Fe1 Fe2 S1 -76.3(3) .
C3 Fe1 Fe2 S1 -167.4(3) .
C1 Fe1 Fe2 S1 75.8(7) .
S2 Fe1 Fe2 S1 108.60(11) .
C2 Fe1 Fe2 S2 175.1(3) .
C3 Fe1 Fe2 S2 84.0(3) .
C1 Fe1 Fe2 S2 -32.8(7) .
S1 Fe1 Fe2 S2 -108.60(11) .
C6 Fe2 S1 C8 149.0(4) .
C4 Fe2 S1 C8 54.7(5) .
C5 Fe2 S1 C8 -130.2(11) .
S2 Fe2 S1 C8 -54.1(3) .
Fe1 Fe2 S1 C8 -106.2(3) .
C6 Fe2 S1 Fe1 -104.8(3) .
C4 Fe2 S1 Fe1 160.9(3) .
C5 Fe2 S1 Fe1 -23.9(10) .
S2 Fe2 S1 Fe1 52.10(8) .
C2 Fe1 S1 C8 -152.3(5) .
C3 Fe1 S1 C8 126.2(7) .
C1 Fe1 S1 C8 -56.0(5) .
S2 Fe1 S1 C8 47.2(4) .
Fe2 Fe1 S1 C8 99.7(4) .
C2 Fe1 S1 Fe2 107.9(3) .
C3 Fe1 S1 Fe2 26.4(6) .
C1 Fe1 S1 Fe2 -155.7(3) .
S2 Fe1 S1 Fe2 -52.55(8) .
C2 Fe1 S2 C7 -122.7(8) .
C3 Fe1 S2 C7 150.9(5) .
C1 Fe1 S2 C7 58.3(4) .
S1 Fe1 S2 C7 -57.6(4) .
Fe2 Fe1 S2 C7 -109.5(4) .
C2 Fe1 S2 Fe2 -13.2(7) .
C3 Fe1 S2 Fe2 -99.6(3) .
C1 Fe1 S2 Fe2 167.8(3) .
S1 Fe1 S2 Fe2 51.87(8) .
C6 Fe2 S2 C7 129.1(8) .
C4 Fe2 S2 C7 -52.7(5) .
C5 Fe2 S2 C7 -148.0(5) .
S1 Fe2 S2 C7 48.9(4) .
Fe1 Fe2 S2 C7 102.1(4) .
C6 Fe2 S2 Fe1 27.0(7) .
C4 Fe2 S2 Fe1 -154.8(3) .
C5 Fe2 S2 Fe1 109.9(3) .
S1 Fe2 S2 Fe1 -53.18(8) .
C2 Fe1 C1 O1 -85(12) .
C3 Fe1 C1 O1 5(12) .
S2 Fe1 C1 O1 95(12) .
S1 Fe1 C1 O1 -174(12) .
Fe2 Fe1 C1 O1 122(12) .
C3 Fe1 C2 O2 -55(14) .
C1 Fe1 C2 O2 38(14) .
S2 Fe1 C2 O2 -141(13) .
S1 Fe1 C2 O2 154(14) .
Fe2 Fe1 C2 O2 -152(14) .
C2 Fe1 C3 O3 -13(100) .
C1 Fe1 C3 O3 -111(100) .
S2 Fe1 C3 O3 145(100) .
S1 Fe1 C3 O3 67(100) .
Fe2 Fe1 C3 O3 89(100) .
C6 Fe2 C4 O4 54(16) .
C5 Fe2 C4 O4 -33(16) .
S1 Fe2 C4 O4 145(16) .
S2 Fe2 C4 O4 -125(16) .
Fe1 Fe2 C4 O4 -177(100) .
C6 Fe2 C5 O5 -20(14) .
C4 Fe2 C5 O5 74(14) .
S1 Fe2 C5 O5 -101(14) .
S2 Fe2 C5 O5 -177(100) .
Fe1 Fe2 C5 O5 -122(14) .
C4 Fe2 C6 O6 -61(14) .
C5 Fe2 C6 O6 34(14) .
S1 Fe2 C6 O6 -163(14) .
S2 Fe2 C6 O6 118(14) .
Fe1 Fe2 C6 O6 140(14) .
C9 N1 C7 S2 -89.0(9) .
C8 N1 C7 S2 59.5(9) .
Fe1 S2 C7 N1 17.7(8) .
Fe2 S2 C7 N1 -55.7(8) .
C9 N1 C8 S1 76.4(9) .
C7 N1 C8 S1 -73.2(9) .
Fe2 S1 C8 N1 78.3(7) .
Fe1 S1 C8 N1 7.2(8) .
C8 N1 C9 C10 175.1(8) .
C7 N1 C9 C10 -38.3(11) .
C8 N1 C9 C14 -4.8(11) .
C7 N1 C9 C14 141.7(8) .
N1 C9 C10 C11 -178.6(8) .
C14 C9 C10 C11 1.4(12) .
C9 C10 C11 C12 -0.7(13) .
C10 C11 C12 C13 -2.5(13) .
C10 C11 C12 S3 179.1(7) .
O7 S3 C12 C11 -58.2(9) .
O8 S3 C12 C11 178.6(7) .
O9 S3 C12 C11 61.0(9) .
O7 S3 C12 C13 123.5(8) .
O8 S3 C12 C13 0.2(9) .
O9 S3 C12 C13 -117.4(8) .
C11 C12 C13 C14 5.0(12) .
S3 C12 C13 C14 -176.6(7) .
C12 C13 C14 C9 -4.4(13) .
C10 C9 C14 C13 1.2(12) .
N1 C9 C14 C13 -178.9(8) .
O9A Na1' O18A C20A -122.5(10) 1_545
O24W Na1' O18A C20A 110.7(13) .
O9A Na1' O18A Na1 77.1(11) 1_545
O24W Na1' O18A Na1 -49.8(14) .
O24W Na1 O18A C20A 55.4(9) .
O9A Na1 O18A C20A -93.6(6) 1_545
O19B Na1 O18A C20A 99.3(5) .
O3A Na1 O18A C20A -136.8(5) 1_545
O28B Na1 O18A C20A -168.0(5) 1_545
O24W Na1 O18A Na1' 77.2(14) .
O9A Na1 O18A Na1' -71.8(11) 1_545
O19B Na1 O18A Na1' 121.1(11) .
O3A Na1 O18A Na1' -115.0(11) 1_545
O28B Na1 O18A Na1' -146.2(11) 1_545
C5A O1A C1A O2A 58.7(8) .
C5A O1A C1A C2A -60.2(8) .
C10A O2A C1A O1A 108.2(7) .
C10A O2A C1A C2A -131.6(7) .
Na1 O3A C2A C3A 160.5(5) 1_565
Na1 O3A C2A C1A 38.3(9) 1_565
O1A C1A C2A O3A -174.5(6) .
O2A C1A C2A O3A 65.3(8) .
O1A C1A C2A C3A 60.6(8) .
O2A C1A C2A C3A -59.6(8) .
O3A C2A C3A O4A 56.8(9) .
C1A C2A C3A O4A -179.3(6) .
O3A C2A C3A C4A 179.2(6) .
C1A C2A C3A C4A -56.9(8) .
C37A O32A C4A C5A -113.1(8) .
C37A O32A C4A C3A 123.6(7) .
O4A C3A C4A O32A -64.5(8) .
C2A C3A C4A O32A 173.8(6) .
O4A C3A C4A C5A 174.4(7) .
C2A C3A C4A C5A 52.7(9) .
C1A O1A C5A C6A 176.8(6) .
C1A O1A C5A C4A 52.9(9) .
O32A C4A C5A O1A -167.4(6) .
C3A C4A C5A O1A -48.1(9) .
O32A C4A C5A C6A 72.4(9) .
C3A C4A C5A C6A -168.3(7) .
O1A C5A C6A O5A -68.1(8) .
C4A C5A C6A O5A 53.5(10) .
C11A O6A C7A O7A 62.4(9) .
C11A O6A C7A C8A -58.4(9) .
C16A O7A C7A O6A 111.3(8) .
C16A O7A C7A C8A -125.7(7) .
O6A C7A C8A O8A 178.4(6) .
O7A C7A C8A O8A 56.0(9) .
O6A C7A C8A C9A 54.7(9) .
O7A C7A C8A C9A -67.7(9) .
Na1 O9A C9A C10A -49.3(10) 1_565
Na1' O9A C9A C10A -51.7(8) 1_565
Na1 O9A C9A C8A 70.1(10) 1_565
Na1' O9A C9A C8A 67.8(9) 1_565
O8A C8A C9A O9A 60.2(9) .
C7A C8A C9A O9A -174.8(7) .
O8A C8A C9A C10A -179.2(7) .
C7A C8A C9A C10A -54.1(9) .
C1A O2A C10A C11A -118.1(7) .
C1A O2A C10A C9A 122.9(7) .
O9A C9A C10A O2A -59.8(8) .
C8A C9A C10A O2A 177.1(7) .
O9A C9A C10A C11A -178.7(7) .
C8A C9A C10A C11A 58.2(9) .
C7A O6A C11A C12A -178.0(7) .
C7A O6A C11A C10A 61.3(8) .
O2A C10A C11A O6A -178.3(6) .
C9A C10A C11A O6A -61.3(8) .
O2A C10A C11A C12A 66.0(9) .
C9A C10A C11A C12A -176.9(7) .
O6A C11A C12A O10A 65.0(9) .
C10A C11A C12A O10A -177.8(7) .
C17A O11A C13A O12A 60.0(8) .
C17A O11A C13A C14A -60.2(8) .
C22A O12A C13A O11A 108.3(8) .
C22A O12A C13A C14A -129.8(7) .
O11A C13A C14A O13A -176.7(6) .
O12A C13A C14A O13A 60.5(8) .
O11A C13A C14A C15A 60.3(8) .
O12A C13A C14A C15A -62.5(9) .
O13A C14A C15A O14A 63.1(8) .
C13A C14A C15A O14A -174.0(6) .
O13A C14A C15A C16A -177.0(6) .
C13A C14A C15A C16A -54.1(9) .
C7A O7A C16A C17A -106.3(8) .
C7A O7A C16A C15A 130.8(7) .
O14A C15A C16A O7A -69.9(8) .
C14A C15A C16A O7A 169.3(6) .
O14A C15A C16A C17A 168.7(6) .
C14A C15A C16A C17A 47.9(9) .
C13A O11A C17A C16A 52.5(8) .
C13A O11A C17A C18A 173.2(6) .
O7A C16A C17A O11A -164.2(6) .
C15A C16A C17A O11A -45.7(9) .
O7A C16A C17A C18A 76.0(8) .
C15A C16A C17A C18A -165.5(7) .
O11A C17A C18A O15A -64.1(9) .
C16A C17A C18A O15A 57.8(9) .
C28A O17A C19A O16A 115.1(7) .
C28A O17A C19A C20A -123.9(7) .
C23A O16A C19A O17A 64.5(8) .
C23A O16A C19A C20A -56.8(9) .
Na1' O18A C20A C19A 136.6(7) .
Na1 O18A C20A C19A 144.0(5) .
Na1' O18A C20A C21A -99.1(8) .
Na1 O18A C20A C21A -91.8(7) .
O17A C19A C20A O18A 58.7(8) .
O16A C19A C20A O18A -179.3(6) .
O17A C19A C20A C21A -66.0(9) .
O16A C19A C20A C21A 56.0(9) .
O18A C20A C21A O19A 60.6(9) .
C19A C20A C21A O19A -176.2(6) .
O18A C20A C21A C22A 179.9(7) .
C19A C20A C21A C22A -56.9(9) .
C13A O12A C22A C21A 124.7(7) .
C13A O12A C22A C23A -113.3(8) .
O19A C21A C22A O12A -60.4(9) .
C20A C21A C22A O12A 179.2(7) .
O19A C21A C22A C23A 177.5(7) .
C20A C21A C22A C23A 57.1(9) .
C19A O16A C23A C22A 58.3(9) .
C19A O16A C23A C24A -179.2(7) .
O12A C22A C23A O16A -179.6(6) .
C21A C22A C23A O16A -57.6(9) .
O12A C22A C23A C24A 62.5(10) .
C21A C22A C23A C24A -175.4(8) .
O16A C23A C24A O20A -73.1(9) .
C22A C23A C24A O20A 47.6(11) .
C34A O22A C25A O21A 117.0(7) .
C34A O22A C25A C26A -122.9(7) .
C29A O21A C25A O22A 57.1(9) .
C29A O21A C25A C26A -60.7(9) .
O22A C25A C26A O23A 63.0(9) .
O21A C25A C26A O23A -176.3(6) .
O22A C25A C26A C27A -60.9(8) .
O21A C25A C26A C27A 59.9(9) .
O23A C26A C27A O24A 58.9(9) .
C25A C26A C27A O24A -176.0(7) .
O23A C26A C27A C28A 177.8(6) .
C25A C26A C27A C28A -57.0(8) .
C19A O17A C28A C29A -107.5(7) .
C19A O17A C28A C27A 131.8(7) .
O24A C27A C28A O17A -63.8(8) .
C26A C27A C28A O17A 175.0(6) .
O24A C27A C28A C29A 176.6(6) .
C26A C27A C28A C29A 55.4(8) .
C25A O21A C29A C30A 178.3(7) .
C25A O21A C29A C28A 57.3(9) .
O17A C28A C29A O21A -171.5(6) .
C27A C28A C29A O21A -54.2(8) .
O17A C28A C29A C30A 70.8(8) .
C27A C28A C29A C30A -171.9(6) .
O21A C29A C30A O25A -67.8(8) .
C28A C29A C30A O25A 51.7(9) .
C35A O26A C31A O27A 61.9(9) .
C35A O26A C31A C32A -58.2(9) .
C40A O27A C31A O26A 119.1(7) .
C40A O27A C31A C32A -120.5(8) .
O26A C31A C32A O28A -175.6(6) .
O27A C31A C32A O28A 64.1(9) .
O26A C31A C32A C33A 57.1(8) .
O27A C31A C32A C33A -63.2(9) .
O28A C32A C33A O29A 52.9(9) .
C31A C32A C33A O29A -177.8(6) .
O28A C32A C33A C34A 173.7(7) .
C31A C32A C33A C34A -56.9(9) .
C25A O22A C34A C33A 127.8(7) .
C25A O22A C34A C35A -112.5(8) .
O29A C33A C34A O22A -65.9(8) .
C32A C33A C34A O22A 171.6(7) .
O29A C33A C34A C35A 175.7(6) .
C32A C33A C34A C35A 53.2(9) .
C31A O26A C35A C36A 175.9(7) .
C31A O26A C35A C34A 54.3(9) .
O22A C34A C35A O26A -167.8(6) .
C33A C34A C35A O26A -49.8(9) .
O22A C34A C35A C36A 73.5(9) .
C33A C34A C35A C36A -168.5(7) .
O26A C35A C36A O30A 62.2(9) .
C34A C35A C36A O30A -176.7(7) .
C41A O31A C37A O32A 64.6(8) .
C41A O31A C37A C38A -53.2(8) .
C4A O32A C37A O31A 113.9(7) .
C4A O32A C37A C38A -126.3(7) .
O31A C37A C38A O33A 179.2(6) .
O32A C37A C38A O33A 58.0(8) .
O31A C37A C38A C39A 55.1(8) .
O32A C37A C38A C39A -66.0(8) .
O33A C38A C39A O34A 58.0(8) .
C37A C38A C39A O34A -179.5(6) .
O33A C38A C39A C40A -179.8(6) .
C37A C38A C39A C40A -57.2(9) .
C31A O27A C40A C39A 123.5(7) .
C31A O27A C40A C41A -113.6(8) .
O34A C39A C40A O27A -60.4(8) .
C38A C39A C40A O27A 178.5(6) .
O34A C39A C40A C41A 175.4(7) .
C38A C39A C40A C41A 54.3(9) .
C37A O31A C41A C42A 178.7(6) .
C37A O31A C41A C40A 52.8(8) .
O27A C40A C41A O31A -174.5(6) .
C39A C40A C41A O31A -51.0(9) .
O27A C40A C41A C42A 63.1(9) .
C39A C40A C41A C42A -173.4(7) .
O31A C41A C42A O35A -52.7(9) .
C40A C41A C42A O35A 72.2(9) .
O24W Na1 O19B C21B -32.7(9) .
O9A Na1 O19B C21B 92.9(16) 1_545
O18A Na1 O19B C21B 172.5(8) .
O3A Na1 O19B C21B 118.6(7) 1_545
O28B Na1 O19B C21B 57.4(8) 1_545
C5B O1B C1B O2B 60.1(8) .
C5B O1B C1B C2B -60.3(8) .
C10B O2B C1B O1B 111.3(7) .
C10B O2B C1B C2B -125.9(7) .
O1B C1B C2B O3B -176.9(6) .
O2B C1B C2B O3B 60.6(8) .
O1B C1B C2B C3B 57.6(9) .
O2B C1B C2B C3B -64.9(8) .
O3B C2B C3B O4B 58.4(9) .
C1B C2B C3B O4B -176.0(7) .
O3B C2B C3B C4B -178.6(7) .
C1B C2B C3B C4B -53.0(9) .
C37B O32B C4B C3B 128.7(7) .
C37B O32B C4B C5B -109.4(8) .
O4B C3B C4B O32B -67.8(8) .
C2B C3B C4B O32B 171.2(6) .
O4B C3B C4B C5B 173.1(6) .
C2B C3B C4B C5B 52.0(9) .
C1B O1B C5B C6B -179.2(6) .
C1B O1B C5B C4B 56.6(8) .
O32B C4B C5B O1B -170.8(6) .
C3B C4B C5B O1B -52.6(9) .
O32B C4B C5B C6B 68.6(8) .
C3B C4B C5B C6B -173.2(7) .
O1B C5B C6B O5B -68.5(9) .
C4B C5B C6B O5B 52.4(9) .
C11B O6B C7B O7B 63.8(9) .
C11B O6B C7B C8B -55.4(9) .
C16B O7B C7B O6B 117.8(7) .
C16B O7B C7B C8B -120.4(7) .
O6B C7B C8B O8B 178.5(6) .
O7B C7B C8B O8B 58.6(9) .
O6B C7B C8B C9B 55.9(9) .
O7B C7B C8B C9B -64.0(8) .
O8B C8B C9B O9B 59.0(9) .
C7B C8B C9B O9B -177.7(7) .
O8B C8B C9B C10B -178.6(7) .
C7B C8B C9B C10B -55.3(9) .
C1B O2B C10B C11B -116.9(8) .
C1B O2B C10B C9B 119.8(7) .
O9B C9B C10B O2B -62.5(9) .
C8B C9B C10B O2B 176.7(6) .
O9B C9B C10B C11B 175.0(7) .
C8B C9B C10B C11B 54.1(9) .
C7B O6B C11B C10B 52.9(10) .
C7B O6B C11B C12B 176.1(7) .
O2B C10B C11B O6B -173.9(7) .
C9B C10B C11B O6B -52.4(10) .
O2B C10B C11B C12B 67.6(10) .
C9B C10B C11B C12B -170.8(7) .
O6B C11B C12B O10B -63.5(10) .
C10B C11B C12B O10B 58.1(11) .
C17B O11B C13B O12B 59.6(9) .
C17B O11B C13B C14B -60.2(8) .
C22B O12B C13B O11B 109.7(7) .
C22B O12B C13B C14B -129.7(7) .
O11B C13B C14B O13B -177.3(6) .
O12B C13B C14B O13B 60.2(8) .
O11B C13B C14B C15B 59.6(9) .
O12B C13B C14B C15B -62.9(9) .
O13B C14B C15B O14B 59.3(9) .
C13B C14B C15B O14B -179.6(7) .
O13B C14B C15B C16B -177.1(7) .
C13B C14B C15B C16B -55.9(9) .
C7B O7B C16B C15B 127.5(7) .
C7B O7B C16B C17B -109.3(7) .
O14B C15B C16B O7B -67.3(9) .
C14B C15B C16B O7B 170.9(7) .
O14B C15B C16B C17B 172.8(7) .
C14B C15B C16B C17B 51.0(9) .
C13B O11B C17B C18B 175.2(6) .
C13B O11B C17B C16B 53.4(8) .
O7B C16B C17B O11B -167.1(6) .
C15B C16B C17B O11B -48.0(9) .
O7B C16B C17B C18B 74.5(8) .
C15B C16B C17B C18B -166.3(7) .
O11B C17B C18B O15B -65.3(9) .
C16B C17B C18B O15B 55.6(9) .
C23B O16B C19B O17B 61.1(9) .
C23B O16B C19B C20B -61.2(8) .
C28B O17B C19B O16B 113.6(8) .
C28B O17B C19B C20B -123.4(7) .
O16B C19B C20B O18B -177.8(6) .
O17B C19B C20B O18B 57.6(8) .
O16B C19B C20B C21B 60.0(9) .
O17B C19B C20B C21B -64.7(8) .
Na1 O19B C21B C22B -51.8(10) .
Na1 O19B C21B C20B 65.7(9) .
O18B C20B C21B O19B 60.4(9) .
C19B C20B C21B O19B -178.1(6) .
O18B C20B C21B C22B -178.4(7) .
C19B C20B C21B C22B -57.0(9) .
C13B O12B C22B C23B -116.4(7) .
C13B O12B C22B C21B 121.9(7) .
O19B C21B C22B O12B -61.8(8) .
C20B C21B C22B O12B 179.1(7) .
O19B C21B C22B C23B 177.6(7) .
C20B C21B C22B C23B 58.6(9) .
C19B O16B C23B C22B 59.8(9) .
C19B O16B C23B C24B -177.4(7) .
O12B C22B C23B O16B -176.9(6) .
C21B C22B C23B O16B -58.3(9) .
O12B C22B C23B C24B 65.8(9) .
C21B C22B C23B C24B -175.7(8) .
O16B C23B C24B O20B -66.5(9) .
C22B C23B C24B O20B 52.4(10) .
C29B O21B C25B O22B 58.1(9) .
C29B O21B C25B C26B -59.4(8) .
C34B O22B C25B O21B 110.1(8) .
C34B O22B C25B C26B -129.6(7) .
O21B C25B C26B O23B -178.6(6) .
O22B C25B C26B O23B 59.6(8) .
O21B C25B C26B C27B 60.8(8) .
O22B C25B C26B C27B -61.0(8) .
O23B C26B C27B O24B 60.8(9) .
C25B C26B C27B O24B -178.1(6) .
O23B C26B C27B C28B 180.0(6) .
C25B C26B C27B C28B -59.0(8) .
C19B O17B C28B C27B 130.4(7) .
C19B O17B C28B C29B -108.5(8) .
O24B C27B C28B O17B -66.0(8) .
C26B C27B C28B O17B 174.6(6) .
O24B C27B C28B C29B 175.1(6) .
C26B C27B C28B C29B 55.7(9) .
C25B O21B C29B C30B 175.9(6) .
C25B O21B C29B C28B 53.9(8) .
O17B C28B C29B O21B -169.6(6) .
C27B C28B C29B O21B -51.0(8) .
O17B C28B C29B C30B 70.8(8) .
C27B C28B C29B C30B -170.6(7) .
O21B C29B C30B O25B -62.6(9) .
C28B C29B C30B O25B 57.9(9) .
C35B O26B C31B O27B 61.8(9) .
C35B O26B C31B C32B -57.5(9) .
C40B O27B C31B O26B 109.2(7) .
C40B O27B C31B C32B -128.8(7) .
Na1 O28B C32B C31B 145.1(6) 1_565
Na1 O28B C32B C33B -91.2(8) 1_565
O26B C31B C32B O28B -178.5(7) .
O27B C31B C32B O28B 60.5(9) .
O26B C31B C32B C33B 56.0(9) .
O27B C31B C32B C33B -65.0(9) .
O28B C32B C33B O29B 57.8(9) .
C31B C32B C33B O29B -177.8(7) .
O28B C32B C33B C34B -178.6(7) .
C31B C32B C33B C34B -54.1(9) .
C25B O22B C34B C35B -109.8(8) .
C25B O22B C34B C33B 127.3(7) .
O29B C33B C34B O22B -60.6(9) .
C32B C33B C34B O22B 176.7(7) .
O29B C33B C34B C35B 177.1(7) .
C32B C33B C34B C35B 54.4(10) .
C31B O26B C35B C34B 56.1(10) .
C31B O26B C35B C36B 178.4(9) .
O22B C34B C35B O26B -175.3(6) .
C33B C34B C35B O26B -54.3(10) .
O22B C34B C35B C36B 66.2(11) .
C33B C34B C35B C36B -172.8(9) .
O26B C35B C36B O30B -67.6(10) .
C34B C35B C36B O30B 53.8(11) .
O26B C35B C36B O30' 76.3(16) .
C34B C35B C36B O30' -162.3(16) .
C4B O32B C37B O31B 118.7(7) .
C4B O32B C37B C38B -120.4(7) .
C41B O31B C37B O32B 60.5(8) .
C41B O31B C37B C38B -61.1(9) .
O32B C37B C38B O33B 59.0(9) .
O31B C37B C38B O33B -179.1(7) .
O32B C37B C38B C39B -61.9(9) .
O31B C37B C38B C39B 60.0(9) .
O33B C38B C39B O34B 63.4(9) .
C37B C38B C39B O34B -176.9(7) .
O33B C38B C39B C40B -178.0(7) .
C37B C38B C39B C40B -58.3(9) .
C31B O27B C40B C39B 130.2(7) .
C31B O27B C40B C41B -108.7(8) .
O34B C39B C40B O27B -64.1(8) .
C38B C39B C40B O27B 174.8(6) .
O34B C39B C40B C41B 176.6(7) .
C38B C39B C40B C41B 55.5(9) .
C37B O31B C41B C42B 178.2(7) .
C37B O31B C41B C40B 56.9(9) .
O27B C40B C41B O31B -172.2(6) .
C39B C40B C41B O31B -53.7(9) .
O27B C40B C41B C42B 72.2(9) .
C39B C40B C41B C42B -169.3(7) .
O31B C41B C42B O35B -60.3(8) .
C40B C41B C42B O35B 58.1(9) .
O9A Na1 O24W Na1' 81.8(10) 1_545
O19B Na1 O24W Na1' -108.4(11) .
O18A Na1 O24W Na1' -68.7(12) .
O3A Na1 O24W Na1' 133.5(13) 1_545
O28B Na1 O24W Na1' 148.7(11) 1_545
O18A Na1' O24W Na1 58.2(14) .
O9A Na1' O24W Na1 -75.1(10) 1_545
