#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:41:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179151 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/12/4311286.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_4311286
loop_
_publ_author_name
'Rolf W. Saalfrank'
'Christian Deutscher'
'Stefan Sperner'
'Takayuki Nakajima'
'Ayuk M. Ako'
'Eveline Uller'
'Frank Hampel'
'Frank W. Heinemann'
_publ_contact_author             'Dr. Frank Hampel'
_publ_contact_author_email       hampel@organik.uni-erlangen.de
_publ_section_title
;
 Six-Membered Metalla-coronands. Synthesis and Crystal Packing: Columns,
 Compartments, and 3D-Networks,
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4372
_journal_page_last               4382
_journal_paper_doi               10.1021/ic049799w
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C90 H174 Fe6 N12 O12 S6'
_chemical_formula_weight         2143.87
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           2
_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                115.01(3)
_cell_angle_beta                 92.71(3)
_cell_angle_gamma                111.09(3)
_cell_formula_units_Z            1
_cell_length_a                   14.254(3)
_cell_length_b                   15.202(3)
_cell_length_c                   15.362(3)
_cell_measurement_temperature    173(2)
_cell_volume                     2735.2(15)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'SHELXTL NT 5.1'
_computing_publication_material  'SHELXTL NT 5.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23824
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.947
_exptl_absorpt_correction_T_max  0.7643
_exptl_absorpt_correction_T_min  0.7328
_exptl_absorpt_correction_type   'empirical (Scalepack)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1146
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.345
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         12547
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0889P)²+0.6239P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1273
_refine_ls_wR_factor_ref         0.1423
_reflns_number_gt                9807
_reflns_number_total             12547
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049799wsi20040216_012135_20.cif
_cod_data_source_block           aka04
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2735.0(10)
_cod_database_code               4311286
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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
Fe1B Fe 1.12573(2) 0.61778(3) 0.88837(2) 0.02078(10) Uani 1 1 d . . .
Fe1A Fe 1.24281(3) 0.55598(3) 1.01829(2) 0.02177(10) Uani 1 1 d . . .
O1B O 1.24724(13) 0.67948(13) 1.00138(12) 0.0253(4) Uani 1 1 d . . .
O1A O 1.13162(12) 0.49284(12) 0.89696(11) 0.0217(3) Uani 1 1 d . . .
N1A N 1.30994(16) 0.46144(17) 0.90118(15) 0.0263(4) Uani 1 1 d . . .
N1B N 1.18006(16) 0.79641(15) 0.94692(14) 0.0246(4) Uani 1 1 d . . .
C1A C 1.12464(18) 0.39552(18) 0.81900(17) 0.0240(5) Uani 1 1 d . . .
H1AA H 1.0812 0.3788 0.7570 0.029 Uiso 1 1 calc R . .
H1AB H 1.0919 0.3364 0.8349 0.029 Uiso 1 1 calc R . .
C1B C 1.3095(2) 0.79136(19) 1.05427(18) 0.0283(5) Uani 1 1 d . . .
H1BA H 1.3834 0.8055 1.0688 0.034 Uiso 1 1 calc R . .
H1BB H 1.2902 0.8230 1.1177 0.034 Uiso 1 1 calc R . .
O1C O 1.00964(13) 0.45319(14) 1.20640(11) 0.0256(4) Uani 1 1 d . . .
N1C N 1.21563(16) 0.54432(16) 1.27630(14) 0.0257(4) Uani 1 1 d . . .
C1C C 1.0433(2) 0.5137(2) 1.31116(17) 0.0292(5) Uani 1 1 d . . .
H1CA H 0.9935 0.4791 1.3421 0.035 Uiso 1 1 calc R . .
H1CB H 1.0476 0.5866 1.3331 0.035 Uiso 1 1 calc R . .
Fe1C Fe 1.11139(3) 0.43016(3) 1.12366(2) 0.02171(10) Uani 1 1 d . . .
C2A C 1.23260(19) 0.4061(2) 0.80518(17) 0.0271(5) Uani 1 1 d . . .
H2AA H 1.2300 0.3339 0.7653 0.033 Uiso 1 1 calc R . .
H2AB H 1.2552 0.4466 0.7681 0.033 Uiso 1 1 calc R . .
C2B C 1.29170(19) 0.8404(2) 0.9905(2) 0.0290(5) Uani 1 1 d . . .
H2BA H 1.3193 0.9190 1.0313 0.035 Uiso 1 1 calc R . .
H2BB H 1.3291 0.8250 0.9371 0.035 Uiso 1 1 calc R . .
C2C C 1.1489(2) 0.5193(2) 1.34179(18) 0.0305(6) Uani 1 1 d . . .
H2CA H 1.1816 0.5754 1.4112 0.037 Uiso 1 1 calc R . .
H2CB H 1.1412 0.4500 1.3372 0.037 Uiso 1 1 calc R . .
C3B C 1.1207(2) 0.83321(19) 1.02194(18) 0.0285(5) Uani 1 1 d . . .
H3BA H 1.0682 0.8482 0.9934 0.034 Uiso 1 1 calc R . .
H3BB H 1.1685 0.9005 1.0804 0.034 Uiso 1 1 calc R . .
C3A C 1.3203(2) 0.3857(2) 0.9342(2) 0.0312(6) Uani 1 1 d . . .
H3AA H 1.3820 0.4241 0.9897 0.037 Uiso 1 1 calc R . .
H3AB H 1.3309 0.3283 0.8792 0.037 Uiso 1 1 calc R . .
C3C C 1.2445(2) 0.6549(2) 1.29109(18) 0.0289(5) Uani 1 1 d . . .
H3CA H 1.3177 0.6860 1.2885 0.035 Uiso 1 1 calc R . .
H3CB H 1.2377 0.6997 1.3574 0.035 Uiso 1 1 calc R . .
O4B O 1.02561(12) 0.64606(12) 0.97129(11) 0.0224(3) Uani 1 1 d . . .
O4A O 1.19943(13) 0.41990(13) 1.02823(12) 0.0246(4) Uani 1 1 d . . .
C4B C 1.06719(19) 0.74947(19) 1.05417(17) 0.0261(5) Uani 1 1 d . . .
H4BA H 1.1175 0.7536 1.1041 0.031 Uiso 1 1 calc R . .
H4BB H 1.0110 0.7634 1.0847 0.031 Uiso 1 1 calc R . .
C4A C 1.2264(2) 0.33650(19) 0.96672(18) 0.0272(5) Uani 1 1 d . . .
H4AA H 1.1684 0.2819 0.9085 0.033 Uiso 1 1 calc R . .
H4AB H 1.2418 0.3016 1.0037 0.033 Uiso 1 1 calc R . .
O4C O 1.15908(13) 0.56923(12) 1.11924(11) 0.0236(3) Uani 1 1 d . . .
C4C C 1.1765(2) 0.65737(19) 1.21274(17) 0.0274(5) Uani 1 1 d . . .
H4CA H 1.1096 0.6533 1.2301 0.033 Uiso 1 1 calc R . .
H4CB H 1.2111 0.7252 1.2100 0.033 Uiso 1 1 calc R . .
C5A C 1.4157(2) 0.5207(2) 0.8930(2) 0.0324(6) Uani 1 1 d . . .
H5AA H 1.4371 0.4678 0.8450 0.039 Uiso 1 1 calc R . .
H5AB H 1.4641 0.5550 0.9580 0.039 Uiso 1 1 calc R . .
C5B C 1.1628(2) 0.82161(19) 0.86516(18) 0.0286(5) Uani 1 1 d . . .
H5BA H 1.0877 0.7862 0.8349 0.034 Uiso 1 1 calc R . .
H5BB H 1.1971 0.7896 0.8139 0.034 Uiso 1 1 calc R . .
C5C C 1.31078(19) 0.5262(2) 1.28964(18) 0.0282(5) Uani 1 1 d . . .
H5CA H 1.3502 0.5374 1.2410 0.034 Uiso 1 1 calc R . .
H5CB H 1.2894 0.4509 1.2749 0.034 Uiso 1 1 calc R . .
C6A C 1.4286(2) 0.6058(2) 0.8619(2) 0.0358(6) Uani 1 1 d . . .
H6AA H 1.3941 0.6508 0.8997 0.043 Uiso 1 1 calc R . .
H6AB H 1.3958 0.5715 0.7908 0.043 Uiso 1 1 calc R . .
C6B C 1.2013(2) 0.9400(2) 0.8936(2) 0.0333(6) Uani 1 1 d . . .
H6BA H 1.1734 0.9755 0.9494 0.040 Uiso 1 1 calc R . .
H6BB H 1.2778 0.9752 0.9149 0.040 Uiso 1 1 calc R . .
C6C C 1.3823(2) 0.5991(2) 1.3933(2) 0.0360(6) Uani 1 1 d . . .
H6CA H 1.3997 0.6744 1.4100 0.043 Uiso 1 1 calc R . .
H6CB H 1.3446 0.5841 1.4415 0.043 Uiso 1 1 calc R . .
C7A C 1.5437(2) 0.6755(3) 0.8812(3) 0.0457(7) Uani 1 1 d . . .
H7AA H 1.5814 0.6294 0.8630 0.055 Uiso 1 1 calc R . .
H7AB H 1.5706 0.7263 0.9527 0.055 Uiso 1 1 calc R . .
C7B C 1.1659(2) 0.9505(2) 0.8047(2) 0.0343(6) Uani 1 1 d . . .
H7BA H 1.0893 0.9164 0.7852 0.041 Uiso 1 1 calc R . .
H7BB H 1.1913 0.9114 0.7485 0.041 Uiso 1 1 calc R . .
C7C C 1.4827(2) 0.5856(2) 1.4041(2) 0.0361(6) Uani 1 1 d . . .
H7CA H 1.4665 0.5108 1.3885 0.043 Uiso 1 1 calc R . .
H7CB H 1.5218 0.6015 1.3571 0.043 Uiso 1 1 calc R . .
C8A C 1.5650(2) 0.7388(3) 0.8230(3) 0.0505(8) Uani 1 1 d . . .
H8AA H 1.6406 0.7808 0.8376 0.061 Uiso 1 1 calc R . .
H8AB H 1.5412 0.6878 0.7514 0.061 Uiso 1 1 calc R . .
C8B C 1.2040(3) 1.0668(2) 0.8244(2) 0.0409(7) Uani 1 1 d . . .
H8BA H 1.1870 1.1086 0.8859 0.049 Uiso 1 1 calc R . .
H8BB H 1.2802 1.0980 0.8343 0.049 Uiso 1 1 calc R . .
C8C C 1.5482(2) 0.6612(3) 1.5097(3) 0.0538(9) Uani 1 1 d . . .
H8CA H 1.5047 0.6482 1.5551 0.065 Uiso 1 1 calc R . .
H8CB H 1.5652 0.7353 1.5223 0.065 Uiso 1 1 calc R . .
C9A C 1.5123(2) 0.8142(2) 0.8468(2) 0.0445(7) Uani 1 1 d . . .
H9AA H 1.5399 0.8685 0.9173 0.053 Uiso 1 1 calc R . .
H9AB H 1.4373 0.7731 0.8368 0.053 Uiso 1 1 calc R . .
C9B C 1.1552(3) 1.0755(2) 0.7391(2) 0.0424(7) Uani 1 1 d . . .
H9BA H 1.1924 1.1490 0.7485 0.051 Uiso 1 1 calc R . .
H9BB H 1.1640 1.0258 0.6763 0.051 Uiso 1 1 calc R . .
C9C C 1.6488(3) 0.6551(4) 1.5377(3) 0.0649(10) Uani 1 1 d . . .
H9CA H 1.6786 0.7030 1.6095 0.078 Uiso 1 1 calc R . .
H9CB H 1.6328 0.5812 1.5252 0.078 Uiso 1 1 calc R . .
C10A C 1.5278(3) 0.8711(2) 0.7832(2) 0.0467(8) Uani 1 1 d . . .
H10A H 1.6019 0.9198 0.7997 0.056 Uiso 1 1 calc R . .
H10B H 1.5088 0.8172 0.7126 0.056 Uiso 1 1 calc R . .
C10B C 1.0415(3) 1.0502(3) 0.7309(3) 0.0507(8) Uani 1 1 d . . .
H10C H 1.0333 1.0987 0.7947 0.061 Uiso 1 1 calc R . .
H10D H 1.0049 0.9763 0.7205 0.061 Uiso 1 1 calc R . .
C10C C 1.7266(3) 0.6842(3) 1.4847(3) 0.0559(9) Uani 1 1 d . . .
H10E H 1.7309 0.7497 1.4826 0.067 Uiso 1 1 calc R . .
H10F H 1.7059 0.6261 1.4158 0.067 Uiso 1 1 calc R . .
C11A C 1.4636(3) 0.9350(3) 0.7980(2) 0.0497(8) Uani 1 1 d . . .
H11A H 1.3897 0.8861 0.7823 0.060 Uiso 1 1 calc R . .
H11B H 1.4830 0.9888 0.8686 0.060 Uiso 1 1 calc R . .
C11C C 1.8351(3) 0.7042(3) 1.5356(3) 0.0574(9) Uani 1 1 d . . .
H11C H 1.8613 0.7706 1.5996 0.069 Uiso 1 1 calc R . .
H11D H 1.8276 0.6444 1.5494 0.069 Uiso 1 1 calc R . .
C11B C 0.9889(4) 1.0598(4) 0.6490(3) 0.0807(14) Uani 1 1 d . . .
H11E H 0.9931 1.0089 0.5843 0.097 Uiso 1 1 calc R . .
H11F H 1.0255 1.1330 0.6575 0.097 Uiso 1 1 calc R . .
C12A C 1.4759(3) 0.9917(3) 0.7360(3) 0.0621(10) Uani 1 1 d . . .
H12A H 1.5505 1.0365 0.7485 0.075 Uiso 1 1 calc R . .
H12B H 1.4409 1.0403 0.7587 0.075 Uiso 1 1 calc R . .
C12C C 1.9113(3) 0.7139(3) 1.4745(3) 0.0552(9) Uani 1 1 d . . .
H12C H 1.9115 0.7672 1.4535 0.066 Uiso 1 1 calc R . .
H12D H 1.8888 0.6442 1.4142 0.066 Uiso 1 1 calc R . .
C12B C 0.8683(4) 1.0349(5) 0.6504(4) 0.1002(17) Uani 1 1 d . . .
H12E H 0.8345 0.9642 0.6479 0.120 Uiso 1 1 calc R . .
H12F H 0.8658 1.0889 0.7142 0.120 Uiso 1 1 calc R . .
C13A C 1.4338(3) 0.9200(4) 0.6251(3) 0.0683(11) Uani 1 1 d . . .
H13A H 1.4599 0.9633 0.5910 0.082 Uiso 1 1 calc R . .
H13B H 1.4604 0.8642 0.6034 0.082 Uiso 1 1 calc R . .
C13C C 2.0215(2) 0.7469(3) 1.5264(2) 0.0477(8) Uani 1 1 d . . .
H13C H 2.0660 0.7473 1.4790 0.057 Uiso 1 1 calc R . .
H13D H 2.0476 0.8208 1.5813 0.057 Uiso 1 1 calc R . .
C13B C 0.8096(6) 1.0346(8) 0.5727(7) 0.152(3) Uani 1 1 d . . .
H13E H 0.8103 0.9804 0.5080 0.182 Uiso 1 1 calc R . .
H13F H 0.8407 1.1055 0.5751 0.182 Uiso 1 1 calc R . .
C14A C 1.3237(4) 0.8696(4) 0.5962(4) 0.0952(16) Uani 1 1 d . . .
H14A H 1.3014 0.8247 0.5243 0.143 Uiso 1 1 calc R . .
H14B H 1.2966 0.9244 0.6160 0.143 Uiso 1 1 calc R . .
H14C H 1.2972 0.8252 0.6284 0.143 Uiso 1 1 calc R . .
C14C C 2.0314(3) 0.6752(3) 1.5675(3) 0.0534(8) Uani 1 1 d . . .
H14D H 2.1037 0.7022 1.6007 0.080 Uiso 1 1 calc R . .
H14E H 2.0089 0.6024 1.5134 0.080 Uiso 1 1 calc R . .
H14F H 1.9880 0.6745 1.6150 0.080 Uiso 1 1 calc R . .
C14B C 0.6996(5) 1.0094(6) 0.5834(7) 0.170(4) Uani 1 1 d . . .
H14G H 0.6597 1.0105 0.5304 0.255 Uiso 1 1 calc R . .
H14H H 0.6992 1.0630 0.6476 0.255 Uiso 1 1 calc R . .
H14I H 0.6684 0.9384 0.5791 0.255 Uiso 1 1 calc R . .
S20A S 1.55632(6) 0.76439(6) 1.26942(5) 0.04249(19) Uani 1 1 d . . .
S20B S 1.27938(7) 0.60390(7) 0.61678(6) 0.0514(2) Uani 1 1 d . . .
N20B N 1.19823(16) 0.60853(17) 0.77830(15) 0.0283(5) Uani 1 1 d . . .
N20A N 1.38471(17) 0.64135(18) 1.10968(17) 0.0328(5) Uani 1 1 d . . .
C20B C 1.23129(19) 0.60607(19) 0.70961(18) 0.0259(5) Uani 1 1 d . . .
C20A C 1.45747(19) 0.69383(19) 1.17672(19) 0.0269(5) Uani 1 1 d . . .
S20C S 1.11997(9) 0.12776(8) 1.14316(10) 0.0715(3) Uani 1 1 d . . .
N20C N 1.12061(18) 0.30654(18) 1.13539(17) 0.0321(5) Uani 1 1 d . . .
C20C C 1.1213(2) 0.2312(2) 1.1382(2) 0.0308(6) Uani 1 1 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'
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
O1C Fe1B O1A 99.98(8) 2_767 . ?
O1C Fe1B O4B 74.70(7) 2_767 . ?
O1A Fe1B O4B 100.92(7) . . ?
O1C Fe1B N20B 90.26(8) 2_767 . ?
O1A Fe1B N20B 97.33(8) . . ?
O4B Fe1B N20B 158.04(8) . . ?
O1C Fe1B O1B 168.70(7) 2_767 . ?
O1A Fe1B O1B 74.49(7) . . ?
O4B Fe1B O1B 96.43(7) . . ?
N20B Fe1B O1B 100.14(8) . . ?
O1C Fe1B N1B 107.25(8) 2_767 . ?
O1A Fe1B N1B 151.54(7) . . ?
O4B Fe1B N1B 78.92(8) . . ?
N20B Fe1B N1B 90.76(9) . . ?
O1B Fe1B N1B 77.24(8) . . ?
O1B Fe1A O4C 97.68(7) . . ?
O1B Fe1A O1A 74.90(8) . . ?
O4C Fe1A O1A 99.97(7) . . ?
O1B Fe1A O4A 165.43(7) . . ?
O4C Fe1A O4A 73.85(7) . . ?
O1A Fe1A O4A 94.60(8) . . ?
O1B Fe1A N20A 92.12(9) . . ?
O4C Fe1A N20A 98.69(9) . . ?
O1A Fe1A N20A 158.50(8) . . ?
O4A Fe1A N20A 100.78(9) . . ?
O1B Fe1A N1A 109.38(8) . . ?
O4C Fe1A N1A 151.65(7) . . ?
O1A Fe1A N1A 79.73(7) . . ?
O4A Fe1A N1A 77.91(8) . . ?
N20A Fe1A N1A 88.85(9) . . ?
C1B O1B Fe1A 133.89(14) . . ?
C1B O1B Fe1B 120.96(15) . . ?
Fe1A O1B Fe1B 104.96(8) . . ?
C1A O1A Fe1B 128.18(14) . . ?
C1A O1A Fe1A 114.51(14) . . ?
Fe1B O1A Fe1A 105.05(8) . . ?
C3A N1A C2A 112.6(2) . . ?
C3A N1A C5A 105.39(19) . . ?
C2A N1A C5A 111.2(2) . . ?
C3A N1A Fe1A 103.29(15) . . ?
C2A N1A Fe1A 106.48(14) . . ?
C5A N1A Fe1A 117.76(16) . . ?
C2B N1B C5B 110.9(2) . . ?
C2B N1B C3B 112.9(2) . . ?
C5B N1B C3B 110.55(19) . . ?
C2B N1B Fe1B 103.74(15) . . ?
C5B N1B Fe1B 110.88(14) . . ?
C3B N1B Fe1B 107.64(14) . . ?
O1A C1A C2A 109.53(19) . . ?
O1B C1B C2B 107.93(19) . . ?
C1C O1C Fe1B 134.02(15) . 2_767 ?
C1C O1C Fe1C 120.39(15) . . ?
Fe1B O1C Fe1C 105.56(8) 2_767 . ?
C2C N1C C3C 112.8(2) . . ?
C2C N1C C5C 110.85(19) . . ?
C3C N1C C5C 110.3(2) . . ?
C2C N1C Fe1C 103.01(15) . . ?
C3C N1C Fe1C 107.50(14) . . ?
C5C N1C Fe1C 112.16(15) . . ?
O1C C1C C2C 108.3(2) . . ?
O4A Fe1C O4B 98.54(7) . 2_767 ?
O4A Fe1C O1C 168.12(7) . . ?
O4B Fe1C O1C 74.41(7) 2_767 . ?
O4A Fe1C O4C 74.37(7) . . ?
O4B Fe1C O4C 98.61(8) 2_767 . ?
O1C Fe1C O4C 96.95(8) . . ?
O4A Fe1C N20C 91.53(8) . . ?
O4B Fe1C N20C 99.39(9) 2_767 . ?
O1C Fe1C N20C 98.99(9) . . ?
O4C Fe1C N20C 158.58(9) . . ?
O4A Fe1C N1C 107.71(8) . . ?
O4B Fe1C N1C 151.80(8) 2_767 . ?
O1C Fe1C N1C 77.94(8) . . ?
O4C Fe1C N1C 79.21(8) . . ?
N20C Fe1C N1C 90.22(9) . . ?
N1A C2A C1A 112.4(2) . . ?
N1B C2B C1B 110.3(2) . . ?
N1C C2C C1C 109.9(2) . . ?
N1B C3B C4B 111.45(19) . . ?
N1A C3A C4A 111.9(2) . . ?
N1C C3C C4C 112.1(2) . . ?
C4B O4B Fe1C 127.91(15) . 2_767 ?
C4B O4B Fe1B 113.72(14) . . ?
Fe1C O4B Fe1B 105.26(8) 2_767 . ?
C4A O4A Fe1C 132.64(15) . . ?
C4A O4A Fe1A 120.96(15) . . ?
Fe1C O4A Fe1A 106.19(8) . . ?
O4B C4B C3B 109.83(19) . . ?
O4A C4A C3A 107.6(2) . . ?
C4C O4C Fe1A 130.12(15) . . ?
C4C O4C Fe1C 112.61(14) . . ?
Fe1A O4C Fe1C 105.50(8) . . ?
O4C C4C C3C 109.2(2) . . ?
N1A C5A C6A 116.9(2) . . ?
N1B C5B C6B 116.3(2) . . ?
N1C C5C C6C 114.2(2) . . ?
C5A C6A C7A 109.8(2) . . ?
C7B C6B C5B 109.2(2) . . ?
C7C C6C C5C 113.9(2) . . ?
C6A C7A C8A 113.0(3) . . ?
C6B C7B C8B 113.4(2) . . ?
C8C C7C C6C 109.8(3) . . ?
C9A C8A C7A 113.5(3) . . ?
C9B C8B C7B 112.1(2) . . ?
C7C C8C C9C 118.0(3) . . ?
C8A C9A C10A 113.1(3) . . ?
C10B C9B C8B 113.2(3) . . ?
C10C C9C C8C 114.7(3) . . ?
C11A C10A C9A 112.6(3) . . ?
C9B C10B C11B 115.9(3) . . ?
C9C C10C C11C 111.1(3) . . ?
C12A C11A C10A 114.3(3) . . ?
C12C C11C C10C 112.7(3) . . ?
C10B C11B C12B 111.2(4) . . ?
C11A C12A C13A 115.9(3) . . ?
C11C C12C C13C 114.4(3) . . ?
C13B C12B C11B 115.9(5) . . ?
C14A C13A C12A 113.3(4) . . ?
C14C C13C C12C 114.3(3) . . ?
C12B C13B C14B 109.7(7) . . ?
C20B N20B Fe1B 171.5(2) . . ?
C20A N20A Fe1A 167.4(2) . . ?
N20B C20B S20B 178.7(2) . . ?
N20A C20A S20A 179.0(2) . . ?
C20C N20C Fe1C 176.4(2) . . ?
N20C C20C S20C 178.6(3) . . ?
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
Fe1B O1C 1.9784(19) 2_767 ?
Fe1B O1A 1.9894(16) . ?
Fe1B O4B 1.9987(17) . ?
Fe1B N20B 2.004(2) . ?
Fe1B O1B 2.0156(19) . ?
Fe1B N1B 2.267(2) . ?
Fe1A O1B 1.9813(17) . ?
Fe1A O4C 1.9884(18) . ?
Fe1A O1A 2.0050(18) . ?
Fe1A O4A 2.0101(17) . ?
Fe1A N20A 2.012(2) . ?
Fe1A N1A 2.277(2) . ?
O1B C1B 1.420(3) . ?
O1A C1A 1.420(3) . ?
N1A C3A 1.489(3) . ?
N1A C2A 1.492(3) . ?
N1A C5A 1.495(3) . ?
N1B C2B 1.477(3) . ?
N1B C5B 1.493(3) . ?
N1B C3B 1.498(3) . ?
C1A C2A 1.523(3) . ?
C1B C2B 1.520(3) . ?
O1C C1C 1.422(3) . ?
O1C Fe1B 1.9784(19) 2_767 ?
O1C Fe1C 2.0014(18) . ?
N1C C2C 1.488(3) . ?
N1C C3C 1.490(3) . ?
N1C C5C 1.499(3) . ?
N1C Fe1C 2.256(2) . ?
C1C C2C 1.516(4) . ?
Fe1C O4A 1.9672(18) . ?
Fe1C O4B 1.9891(19) 2_767 ?
Fe1C O4C 2.0071(17) . ?
Fe1C N20C 2.011(2) . ?
C3B C4B 1.522(4) . ?
C3A C4A 1.503(4) . ?
C3C C4C 1.530(3) . ?
O4B C4B 1.417(3) . ?
O4B Fe1C 1.9891(19) 2_767 ?
O4A C4A 1.421(3) . ?
O4C C4C 1.421(3) . ?
C5A C6A 1.515(4) . ?
C5B C6B 1.528(3) . ?
C5C C6C 1.531(4) . ?
C6A C7A 1.529(4) . ?
C6B C7B 1.525(4) . ?
C6C C7C 1.528(4) . ?
C7A C8A 1.537(4) . ?
C7B C8B 1.533(4) . ?
C7C C8C 1.527(4) . ?
C8A C9A 1.517(5) . ?
C8B C9B 1.532(4) . ?
C8C C9C 1.524(4) . ?
C9A C10A 1.534(4) . ?
C9B C10B 1.509(5) . ?
C9C C10C 1.458(5) . ?
C10A C11A 1.519(5) . ?
C10B C11B 1.519(5) . ?
C10C C11C 1.562(5) . ?
C11A C12A 1.511(5) . ?
C11C C12C 1.476(5) . ?
C11B C12B 1.625(7) . ?
C12A C13A 1.521(5) . ?
C12C C13C 1.526(4) . ?
C12B C13B 1.424(7) . ?
C13A C14A 1.424(6) . ?
C13C C14C 1.514(5) . ?
C13B C14B 1.509(9) . ?
S20A C20A 1.611(3) . ?
S20B C20B 1.604(3) . ?
N20B C20B 1.168(3) . ?
N20A C20A 1.175(3) . ?
S20C C20C 1.600(3) . ?
N20C C20C 1.167(3) . ?
