#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:08:14 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178936 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/65/4116569.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_4116569
loop_
_publ_author_name
'Dongwhan Lee'
'J. Du Bois'
'Doros Petasis'
'Michael P. Hendrich'
'Carsten Krebs'
'Boi Hanh Huynh'
'Stephen J. Lippard'
_publ_section_title
;
 Formation of Fe(III)Fe(IV) Species from the Reaction between a Diiron(II)
 Complex and Dioxygen: Relevance to Ribonucleotide Reductase Intermediate
 X
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9893
_journal_page_last               9894
_journal_paper_doi               10.1021/ja9923686
_journal_volume                  121
_journal_year                    1999
_chemical_formula_sum            'C108 H100 Fe2 N2 O8'
_chemical_formula_weight         1665.60
_chemical_name_common            '[Fe(m-O2CArTol)4(4-tBuC5H4N)2]'
_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                105.6310(10)
_cell_angle_beta                 92.0760(10)
_cell_angle_gamma                109.4020(10)
_cell_formula_units_Z            2
_cell_length_a                   14.9812(3)
_cell_length_b                   16.4516(4)
_cell_length_c                   19.8007(4)
_cell_measurement_temperature    188(2)
_cell_volume                     4390.13(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      188(2)
_diffrn_measured_fraction_theta_full 0.888
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_av_sigmaI/netI    0.2265
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27652
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.391
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.823222
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            pale_yellow
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_description       block
_exptl_crystal_F_000             1756
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.770
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1077
_refine_ls_number_reflns         19326
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.770
_refine_ls_R_factor_all          0.1988
_refine_ls_R_factor_gt           0.0645
_refine_ls_shift/su_max          0.394
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1248P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1460
_refine_ls_wR_factor_ref         0.2116
_reflns_number_gt                7839
_reflns_number_total             19326
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9923686_1.cif
_cod_data_source_block           2
_cod_original_cell_volume        4390.12(16)
_cod_database_code               4116569
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
Fe1 Fe 0.30883(5) 0.08604(4) 0.25415(3) 0.02090(18) Uani 1 1 d . . .
Fe2 Fe 0.19954(5) -0.09140(4) 0.25237(3) 0.02180(18) Uani 1 1 d . . .
O1C O 0.1849(2) 0.0971(2) 0.28551(16) 0.0250(7) Uani 1 1 d . . .
O1D O 0.2488(2) 0.0406(2) 0.14476(16) 0.0257(7) Uani 1 1 d . . .
O1B O 0.4006(2) 0.0199(2) 0.22439(16) 0.0236(7) Uani 1 1 d . . .
O1A O 0.3527(2) 0.1020(2) 0.36223(16) 0.0267(8) Uani 1 1 d . . .
O2C O 0.0802(2) -0.0455(2) 0.25630(17) 0.0271(8) Uani 1 1 d . . .
O2B O 0.3353(2) -0.1107(2) 0.24956(16) 0.0271(8) Uani 1 1 d . . .
O2A O 0.2377(2) -0.0282(2) 0.35763(16) 0.0247(7) Uani 1 1 d . . .
O2D O 0.1985(2) -0.1026(2) 0.14747(16) 0.0242(7) Uani 1 1 d . . .
N1P N 0.1180(3) -0.2229(3) 0.2518(2) 0.0273(9) Uani 1 1 d . . .
N1Q N 0.3867(3) 0.2174(3) 0.2514(2) 0.0253(9) Uani 1 1 d . . .
C1Q C 0.4240(4) 0.2860(3) 0.3114(3) 0.0315(12) Uani 1 1 d . . .
H1QA H 0.4152 0.2734 0.3553 0.038 Uiso 1 1 calc R . .
C1P C 0.1521(4) -0.2904(4) 0.2318(3) 0.0433(15) Uani 1 1 d . . .
H1PA H 0.2151 -0.2770 0.2198 0.052 Uiso 1 1 calc R . .
C1B C 0.6616(5) 0.3631(4) 0.4258(3) 0.0612(18) Uani 1 1 d . . .
H1BA H 0.6265 0.3601 0.4664 0.092 Uiso 1 1 calc R . .
H1BB H 0.6421 0.3993 0.4003 0.092 Uiso 1 1 calc R . .
H1BC H 0.7303 0.3909 0.4424 0.092 Uiso 1 1 calc R . .
C1D C 0.6370(4) 0.2391(4) 0.0909(3) 0.0544(17) Uani 1 1 d . . .
H1DA H 0.6453 0.2867 0.0682 0.082 Uiso 1 1 calc R . .
H1DB H 0.6857 0.2119 0.0793 0.082 Uiso 1 1 calc R . .
H1DC H 0.6437 0.2652 0.1424 0.082 Uiso 1 1 calc R . .
C1A C 0.3002(5) 0.4456(4) 0.4157(3) 0.0609(19) Uani 1 1 d . . .
H1AA H 0.3561 0.5010 0.4353 0.091 Uiso 1 1 calc R . .
H1AB H 0.2423 0.4573 0.4290 0.091 Uiso 1 1 calc R . .
H1AC H 0.2958 0.4261 0.3640 0.091 Uiso 1 1 calc R . .
C1C C 0.2411(5) 0.3040(5) 0.0779(4) 0.068(2) Uani 1 1 d . . .
H1CA H 0.2662 0.3702 0.0952 0.102 Uiso 1 1 calc R . .
H1CB H 0.1979 0.2839 0.0335 0.102 Uiso 1 1 calc R . .
H1CC H 0.2942 0.2820 0.0696 0.102 Uiso 1 1 calc R . .
C2D C 0.5380(4) 0.1669(4) 0.0645(3) 0.0350(13) Uani 1 1 d . . .
C2A C 0.3100(5) 0.3732(4) 0.4442(3) 0.0432(14) Uani 1 1 d . . .
C2B C 0.6393(4) 0.2682(4) 0.3764(3) 0.0400(14) Uani 1 1 d . . .
C2Q C 0.4743(4) 0.3734(3) 0.3126(3) 0.0358(13) Uani 1 1 d . . .
H2QA H 0.4976 0.4195 0.3566 0.043 Uiso 1 1 calc R . .
C2C C 0.1866(4) 0.2668(4) 0.1328(3) 0.0458(16) Uani 1 1 d . . .
C2P C 0.0995(4) -0.3784(4) 0.2279(4) 0.0537(18) Uani 1 1 d . . .
H2PA H 0.1274 -0.4234 0.2141 0.064 Uiso 1 1 calc R . .
C3Q C 0.4911(3) 0.3946(3) 0.2491(3) 0.0297(12) Uani 1 1 d . B .
C3D C 0.4729(4) 0.1735(4) 0.0170(3) 0.0389(14) Uani 1 1 d . . .
H3DA H 0.4905 0.2240 -0.0007 0.047 Uiso 1 1 calc R . .
C3P C 0.0068(4) -0.4026(4) 0.2437(3) 0.0410(14) Uani 1 1 d . A .
C3B C 0.6796(4) 0.2521(4) 0.3138(3) 0.0425(14) Uani 1 1 d . . .
H3BA H 0.7210 0.3018 0.3010 0.051 Uiso 1 1 calc R . .
C3C C 0.1745(4) 0.3201(4) 0.1949(3) 0.0500(16) Uani 1 1 d . . .
H3CA H 0.2024 0.3838 0.2053 0.060 Uiso 1 1 calc R . .
C3A C 0.3908(4) 0.3855(4) 0.4888(3) 0.0474(16) Uani 1 1 d . . .
H3AA H 0.4395 0.4436 0.5047 0.057 Uiso 1 1 calc R . .
C4Q C 0.4537(4) 0.3228(3) 0.1874(3) 0.0323(12) Uani 1 1 d . . .
H4QA H 0.4639 0.3327 0.1428 0.039 Uiso 1 1 calc R . .
C4B C 0.6604(4) 0.1658(4) 0.2704(3) 0.0364(13) Uani 1 1 d . . .
H4BA H 0.6896 0.1570 0.2286 0.044 Uiso 1 1 calc R . .
C4A C 0.4027(4) 0.3157(4) 0.5108(3) 0.0410(14) Uani 1 1 d . . .
H4AA H 0.4590 0.3265 0.5407 0.049 Uiso 1 1 calc R . .
C4D C 0.3819(4) 0.1076(4) -0.0055(3) 0.0381(13) Uani 1 1 d . . .
H4DA H 0.3386 0.1138 -0.0384 0.046 Uiso 1 1 calc R . .
C4P C -0.0271(4) -0.3319(3) 0.2651(3) 0.0422(14) Uani 1 1 d . . .
H4PA H -0.0895 -0.3434 0.2782 0.051 Uiso 1 1 calc R . .
C4C C 0.1224(4) 0.2843(4) 0.2436(3) 0.0383(13) Uani 1 1 d . . .
H4CA H 0.1153 0.3236 0.2864 0.046 Uiso 1 1 calc R . .
C5B C 0.5990(3) 0.0911(3) 0.2865(2) 0.0257(11) Uani 1 1 d . . .
C5D C 0.3535(3) 0.0322(3) 0.0199(2) 0.0279(11) Uani 1 1 d . . .
C5C C 0.0806(3) 0.1912(3) 0.2302(3) 0.0274(11) Uani 1 1 d . . .
C5Q C 0.4020(3) 0.2370(3) 0.1904(3) 0.0292(11) Uani 1 1 d . . .
H5QA H 0.3761 0.1898 0.1472 0.035 Uiso 1 1 calc R . .
C5P C 0.0292(3) -0.2449(3) 0.2676(3) 0.0322(12) Uani 1 1 d . . .
H5PA H 0.0031 -0.1985 0.2814 0.039 Uiso 1 1 calc R . .
C5A C 0.3321(4) 0.2300(3) 0.4888(2) 0.0300(12) Uani 1 1 d . . .
C6B C 0.5570(3) 0.1066(3) 0.3482(3) 0.0297(12) Uani 1 1 d . . .
H6BA H 0.5138 0.0572 0.3602 0.036 Uiso 1 1 calc R . .
C6A C 0.2505(4) 0.2177(3) 0.4462(3) 0.0322(12) Uani 1 1 d . . .
H6AA H 0.2005 0.1603 0.4324 0.039 Uiso 1 1 calc R . .
C6D C 0.4197(4) 0.0262(3) 0.0670(2) 0.0298(12) Uani 1 1 d . . .
H6DA H 0.4028 -0.0245 0.0846 0.036 Uiso 1 1 calc R . .
C6C C 0.0925(4) 0.1360(4) 0.1663(3) 0.0367(13) Uani 1 1 d . . .
H6CA H 0.0642 0.0723 0.1555 0.044 Uiso 1 1 calc R . .
C6Q C 0.5470(4) 0.4911(4) 0.2495(3) 0.0460(15) Uani 1 1 d . . .
C6P C -0.0542(5) -0.4994(4) 0.2379(4) 0.063(2) Uani 1 1 d . . .
C7B C 0.5780(4) 0.1942(4) 0.3923(3) 0.0378(13) Uani 1 1 d . . .
H7BA H 0.5494 0.2033 0.4345 0.045 Uiso 1 1 calc R . .
C7A C 0.2398(4) 0.2869(3) 0.4232(3) 0.0368(13) Uani 1 1 d . . .
H7AA H 0.1838 0.2755 0.3926 0.044 Uiso 1 1 calc R . .
C7D C 0.5099(4) 0.0920(3) 0.0895(3) 0.0335(12) Uani 1 1 d . . .
H7DA H 0.5532 0.0859 0.1224 0.040 Uiso 1 1 calc R . .
C7C C 0.1448(4) 0.1725(4) 0.1187(3) 0.0422(15) Uani 1 1 d . . .
H7CA H 0.1526 0.1336 0.0760 0.051 Uiso 1 1 calc R . .
C8C C 0.0190(3) 0.1519(3) 0.2800(2) 0.0236(11) Uani 1 1 d . . .
C8B C 0.5844(3) -0.0035(3) 0.2428(2) 0.0223(10) Uani 1 1 d . . .
C8A C 0.3425(3) 0.1552(3) 0.5150(2) 0.0278(11) Uani 1 1 d . . .
C8D C 0.2570(3) -0.0402(3) -0.0076(2) 0.0283(11) Uani 1 1 d . . .
C9B C 0.6666(3) -0.0237(3) 0.2289(2) 0.0285(11) Uani 1 1 d . . .
H9BA H 0.7274 0.0233 0.2437 0.034 Uiso 1 1 calc R . .
C9C C -0.0486(3) 0.1897(3) 0.3047(3) 0.0289(12) Uani 1 1 d . . .
H9CA H -0.0503 0.2413 0.2926 0.035 Uiso 1 1 calc R . .
C9A C 0.3661(4) 0.1759(4) 0.5877(3) 0.0354(13) Uani 1 1 d . . .
H9AA H 0.3802 0.2360 0.6171 0.043 Uiso 1 1 calc R . .
C9D C 0.2336(4) -0.0739(4) -0.0810(3) 0.0379(13) Uani 1 1 d . . .
H9DA H 0.2768 -0.0485 -0.1101 0.045 Uiso 1 1 calc R . .
C10C C -0.1135(3) 0.1536(3) 0.3465(3) 0.0312(12) Uani 1 1 d . . .
H10A H -0.1598 0.1795 0.3625 0.037 Uiso 1 1 calc R . .
C10B C 0.6618(4) -0.1107(3) 0.1941(3) 0.0318(12) Uani 1 1 d . . .
H10B H 0.7186 -0.1233 0.1860 0.038 Uiso 1 1 calc R . .
C10A C 0.3692(4) 0.1090(4) 0.6180(3) 0.0403(14) Uani 1 1 d . . .
H10C H 0.3852 0.1233 0.6677 0.048 Uiso 1 1 calc R . .
C10D C 0.1485(4) -0.1435(4) -0.1121(3) 0.0534(17) Uani 1 1 d . . .
H10D H 0.1335 -0.1661 -0.1622 0.064 Uiso 1 1 calc R . .
C11C C -0.1097(3) 0.0792(3) 0.3647(3) 0.0300(12) Uani 1 1 d . . .
H11A H -0.1545 0.0539 0.3929 0.036 Uiso 1 1 calc R . .
C11B C 0.5735(4) -0.1787(3) 0.1714(3) 0.0323(12) Uani 1 1 d . . .
H11B H 0.5701 -0.2383 0.1476 0.039 Uiso 1 1 calc R . .
C11D C 0.0856(4) -0.1800(4) -0.0699(3) 0.0434(14) Uani 1 1 d . . .
H11C H 0.0275 -0.2283 -0.0915 0.052 Uiso 1 1 calc R . .
C11A C 0.3488(4) 0.0227(4) 0.5750(3) 0.0376(13) Uani 1 1 d . . .
H11D H 0.3487 -0.0230 0.5959 0.045 Uiso 1 1 calc R . .
C12B C 0.4883(3) -0.1618(3) 0.1828(2) 0.0232(11) Uani 1 1 d . . .
C12A C 0.3282(3) -0.0004(3) 0.5011(3) 0.0276(11) Uani 1 1 d . . .
C12C C -0.0420(3) 0.0403(3) 0.3429(2) 0.0272(11) Uani 1 1 d . . .
C12D C 0.1051(4) -0.1479(3) 0.0031(2) 0.0305(12) Uani 1 1 d . . .
C13B C 0.4936(3) -0.0735(3) 0.2193(2) 0.0219(10) Uani 1 1 d . . .
C13C C 0.0237(3) 0.0769(3) 0.3000(2) 0.0229(11) Uani 1 1 d . . .
C13D C 0.1926(3) -0.0776(3) 0.0354(2) 0.0269(11) Uani 1 1 d . . .
C13A C 0.3252(3) 0.0672(3) 0.4707(2) 0.0252(11) Uani 1 1 d . . .
C14C C 0.1020(3) 0.0394(3) 0.2782(2) 0.0222(10) Uani 1 1 d . . .
C14A C 0.3041(3) 0.0454(3) 0.3913(2) 0.0240(11) Uani 1 1 d . . .
C14B C 0.4028(3) -0.0532(3) 0.2326(2) 0.0233(11) Uani 1 1 d . . .
C14D C 0.2148(3) -0.0429(3) 0.1153(2) 0.0227(11) Uani 1 1 d . . .
C15C C -0.0431(3) -0.0371(3) 0.3696(3) 0.0282(11) Uani 1 1 d . . .
C15B C 0.3966(3) -0.2390(3) 0.1507(3) 0.0277(11) Uani 1 1 d . . .
C15D C 0.0282(3) -0.1835(3) 0.0450(3) 0.0325(12) Uani 1 1 d . . .
C15A C 0.3149(3) -0.0958(3) 0.4596(3) 0.0298(12) Uani 1 1 d . . .
C16B C 0.3777(4) -0.3204(3) 0.1665(3) 0.0369(13) Uani 1 1 d . . .
H16A H 0.4207 -0.3251 0.2004 0.044 Uiso 1 1 calc R . .
C16C C -0.1268(4) -0.1104(3) 0.3608(3) 0.0368(13) Uani 1 1 d . . .
H16B H -0.1832 -0.1136 0.3349 0.044 Uiso 1 1 calc R . .
C16D C 0.0019(4) -0.2699(4) 0.0507(3) 0.0445(15) Uani 1 1 d . . .
H16C H 0.0349 -0.3081 0.0287 0.053 Uiso 1 1 calc R . .
C16A C 0.2474(4) -0.1689(4) 0.4726(3) 0.0435(15) Uani 1 1 d . . .
H16D H 0.2063 -0.1584 0.5066 0.052 Uiso 1 1 calc R . .
C17C C -0.1288(4) -0.1796(4) 0.3898(3) 0.0428(14) Uani 1 1 d . . .
H17A H -0.1867 -0.2296 0.3827 0.051 Uiso 1 1 calc R . .
C17D C -0.0716(4) -0.3020(4) 0.0878(3) 0.0474(15) Uani 1 1 d . . .
H17B H -0.0880 -0.3617 0.0910 0.057 Uiso 1 1 calc R . .
C17B C 0.2959(4) -0.3950(4) 0.1327(3) 0.0479(16) Uani 1 1 d . . .
H17C H 0.2836 -0.4497 0.1443 0.057 Uiso 1 1 calc R . .
C17A C 0.2381(4) -0.2561(4) 0.4377(3) 0.0486(16) Uani 1 1 d . . .
H17D H 0.1898 -0.3045 0.4473 0.058 Uiso 1 1 calc R . .
C18C C -0.0499(4) -0.1773(4) 0.4280(3) 0.0394(14) Uani 1 1 d . . .
C18D C -0.1210(4) -0.2493(4) 0.1200(3) 0.0399(14) Uani 1 1 d . . .
C18A C 0.2979(5) -0.2752(4) 0.3886(3) 0.0483(16) Uani 1 1 d . . .
C18B C 0.2323(4) -0.3904(4) 0.0825(3) 0.0476(15) Uani 1 1 d . . .
C19C C 0.0337(4) -0.1034(4) 0.4380(3) 0.0399(14) Uani 1 1 d . . .
H19A H 0.0894 -0.1000 0.4649 0.048 Uiso 1 1 calc R . .
C19D C -0.0952(4) -0.1624(4) 0.1154(4) 0.0602(19) Uani 1 1 d . . .
H19B H -0.1276 -0.1242 0.1382 0.072 Uiso 1 1 calc R . .
C19B C 0.2523(4) -0.3087(4) 0.0667(3) 0.0461(15) Uani 1 1 d . . .
H19C H 0.2098 -0.3039 0.0324 0.055 Uiso 1 1 calc R . .
C19A C 0.3664(4) -0.2019(4) 0.3760(3) 0.0495(16) Uani 1 1 d . . .
H19D H 0.4087 -0.2124 0.3429 0.059 Uiso 1 1 calc R . .
C20B C 0.3330(4) -0.2350(4) 0.1004(3) 0.0355(13) Uani 1 1 d . . .
H20A H 0.3451 -0.1803 0.0887 0.043 Uiso 1 1 calc R . .
C20C C 0.0372(4) -0.0340(3) 0.4088(3) 0.0327(12) Uani 1 1 d . . .
H20B H 0.0953 0.0158 0.4160 0.039 Uiso 1 1 calc R . .
C20A C 0.3748(4) -0.1138(4) 0.4102(3) 0.0421(14) Uani 1 1 d . . .
H20C H 0.4219 -0.0652 0.3999 0.051 Uiso 1 1 calc R . .
C20D C -0.0226(4) -0.1309(4) 0.0777(3) 0.0481(16) Uani 1 1 d . . .
H20D H -0.0069 -0.0715 0.0741 0.058 Uiso 1 1 calc R . .
C21D C -0.2016(4) -0.2854(4) 0.1612(3) 0.0571(17) Uani 1 1 d . . .
H21A H -0.2097 -0.3477 0.1588 0.086 Uiso 1 1 calc R . .
H21B H -0.2611 -0.2837 0.1405 0.086 Uiso 1 1 calc R . .
H21C H -0.1857 -0.2478 0.2108 0.086 Uiso 1 1 calc R . .
C21C C -0.0507(5) -0.2527(4) 0.4594(3) 0.0573(18) Uani 1 1 d . . .
H21D H -0.1143 -0.2998 0.4472 0.086 Uiso 1 1 calc R . .
H21E H -0.0348 -0.2281 0.5110 0.086 Uiso 1 1 calc R . .
H21F H -0.0034 -0.2785 0.4401 0.086 Uiso 1 1 calc R . .
C21A C 0.2908(5) -0.3704(4) 0.3510(4) 0.067(2) Uani 1 1 d . . .
H21G H 0.2381 -0.4130 0.3657 0.101 Uiso 1 1 calc R . .
H21H H 0.3508 -0.3783 0.3631 0.101 Uiso 1 1 calc R . .
H21I H 0.2789 -0.3817 0.2997 0.101 Uiso 1 1 calc R . .
C21B C 0.1425(5) -0.4712(4) 0.0457(4) 0.082(2) Uani 1 1 d . . .
H21J H 0.1397 -0.5221 0.0633 0.123 Uiso 1 1 calc R . .
H21K H 0.1440 -0.4883 -0.0055 0.123 Uiso 1 1 calc R . .
H21L H 0.0859 -0.4550 0.0557 0.123 Uiso 1 1 calc R . .
C3S C 0.4586(5) 0.5654(5) 0.0131(3) 0.0601(19) Uani 1 1 d . . .
H3SA H 0.4304 0.6105 0.0226 0.072 Uiso 1 1 calc R . .
C2S C 0.4016(5) 0.4748(5) -0.0013(3) 0.0585(17) Uani 1 1 d . . .
H2SA H 0.3343 0.4576 -0.0026 0.070 Uiso 1 1 calc R . .
C1S C 0.4435(5) 0.4106(4) -0.0136(3) 0.0552(17) Uani 1 1 d . . .
H1SA H 0.4049 0.3488 -0.0225 0.066 Uiso 1 1 calc R . .
C12S C 0.0112(6) 0.4196(5) 0.4665(4) 0.075(2) Uani 1 1 d . . .
H12A H 0.0209 0.3656 0.4424 0.090 Uiso 1 1 calc R . .
C11S C -0.0728(6) 0.4260(6) 0.4606(5) 0.098(3) Uani 1 1 d . . .
H11E H -0.1265 0.3750 0.4348 0.118 Uiso 1 1 calc R . .
C10S C -0.0834(6) 0.5092(7) 0.4927(6) 0.121(4) Uani 1 1 d . . .
H10E H -0.1438 0.5148 0.4850 0.145 Uiso 1 1 calc R . .
C7P C -0.0041(9) -0.5641(9) 0.2273(8) 0.088(5) Uiso 0.628(12) 1 d P A 1
H7PA H -0.0092 -0.5938 0.1765 0.132 Uiso 0.628(12) 1 calc PR A 1
H7PB H -0.0332 -0.6096 0.2511 0.132 Uiso 0.628(12) 1 calc PR A 1
H7PC H 0.0634 -0.5321 0.2471 0.132 Uiso 0.628(12) 1 calc PR A 1
C8P C -0.1379(9) -0.5342(8) 0.1774(7) 0.081(4) Uiso 0.628(12) 1 d P A 1
H8PA H -0.1524 -0.4830 0.1702 0.122 Uiso 0.628(12) 1 calc PR A 1
H8PB H -0.1943 -0.5755 0.1898 0.122 Uiso 0.628(12) 1 calc PR A 1
H8PC H -0.1201 -0.5662 0.1337 0.122 Uiso 0.628(12) 1 calc PR A 1
C9P C -0.0952(10) -0.5012(8) 0.3098(7) 0.087(4) Uiso 0.628(12) 1 d P A 1
H9PA H -0.1479 -0.4782 0.3124 0.130 Uiso 0.628(12) 1 calc PR A 1
H9PB H -0.0446 -0.4631 0.3495 0.130 Uiso 0.628(12) 1 calc PR A 1
H9PC H -0.1185 -0.5633 0.3123 0.130 Uiso 0.628(12) 1 calc PR A 1
C17P C -0.054(2) -0.5629(19) 0.1641(16) 0.143(13) Uiso 0.372(12) 1 d P A 2
H17E H -0.0895 -0.5511 0.1277 0.215 Uiso 0.372(12) 1 calc PR A 2
H17F H -0.0837 -0.6259 0.1635 0.215 Uiso 0.372(12) 1 calc PR A 2
H17G H 0.0123 -0.5517 0.1545 0.215 Uiso 0.372(12) 1 calc PR A 2
C19P C 0.0099(15) -0.5333(14) 0.2860(13) 0.085(7) Uiso 0.372(12) 1 d P A 2
H19E H 0.0594 -0.5479 0.2595 0.127 Uiso 0.372(12) 1 calc PR A 2
H19F H -0.0316 -0.5870 0.2967 0.127 Uiso 0.372(12) 1 calc PR A 2
H19G H 0.0401 -0.4850 0.3302 0.127 Uiso 0.372(12) 1 calc PR A 2
C18P C -0.1435(15) -0.5107(14) 0.2634(12) 0.084(7) Uiso 0.372(12) 1 d P A 2
H18A H -0.1807 -0.4866 0.2377 0.126 Uiso 0.372(12) 1 calc PR A 2
H18B H -0.1329 -0.4782 0.3141 0.126 Uiso 0.372(12) 1 calc PR A 2
H18C H -0.1787 -0.5751 0.2560 0.126 Uiso 0.372(12) 1 calc PR A 2
C8Q C 0.6420(7) 0.5303(7) 0.3026(5) 0.060(3) Uiso 0.718(11) 1 d P B 3
H8QA H 0.6279 0.5484 0.3511 0.091 Uiso 0.718(11) 1 calc PR B 3
H8QB H 0.6864 0.5830 0.2921 0.091 Uiso 0.718(11) 1 calc PR B 3
H8QC H 0.6710 0.4841 0.2976 0.091 Uiso 0.718(11) 1 calc PR B 3
C7Q C 0.5677(7) 0.5008(6) 0.1787(4) 0.053(3) Uiso 0.718(11) 1 d P B 3
H7QA H 0.5242 0.5261 0.1611 0.080 Uiso 0.718(11) 1 calc PR B 3
H7QB H 0.5588 0.4415 0.1457 0.080 Uiso 0.718(11) 1 calc PR B 3
H7QC H 0.6339 0.5413 0.1825 0.080 Uiso 0.718(11) 1 calc PR B 3
C9Q C 0.4846(6) 0.5498(5) 0.2797(5) 0.049(3) Uiso 0.718(11) 1 d P B 3
H9QA H 0.4571 0.5330 0.3203 0.073 Uiso 0.718(11) 1 calc PR B 3
H9QB H 0.4331 0.5389 0.2428 0.073 Uiso 0.718(11) 1 calc PR B 3
H9QC H 0.5249 0.6139 0.2948 0.073 Uiso 0.718(11) 1 calc PR B 3
C19Q C 0.485(2) 0.519(2) 0.2074(19) 0.114(13) Uiso 0.282(11) 1 d P B 4
H19H H 0.4358 0.5323 0.2351 0.172 Uiso 0.282(11) 1 calc PR B 4
H19I H 0.4541 0.4699 0.1637 0.172 Uiso 0.282(11) 1 calc PR B 4
H19J H 0.5236 0.5730 0.1956 0.172 Uiso 0.282(11) 1 calc PR B 4
C17Q C 0.6235(17) 0.4755(15) 0.1861(12) 0.059(7) Uiso 0.282(11) 1 d P B 4
H17H H 0.5864 0.4490 0.1387 0.088 Uiso 0.282(11) 1 calc PR B 4
H17I H 0.6545 0.4349 0.1951 0.088 Uiso 0.282(11) 1 calc PR B 4
H17J H 0.6722 0.5339 0.1890 0.088 Uiso 0.282(11) 1 calc PR B 4
C18Q C 0.607(2) 0.5487(18) 0.3082(14) 0.064(8) Uiso 0.282(11) 1 d P B 4
H18D H 0.5700 0.5598 0.3473 0.096 Uiso 0.282(11) 1 calc PR B 4
H18E H 0.6417 0.6058 0.2991 0.096 Uiso 0.282(11) 1 calc PR B 4
H18F H 0.6524 0.5222 0.3208 0.096 Uiso 0.282(11) 1 calc PR B 4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1C Fe1 O1B 154.86(12) . .
O1C Fe1 N1Q 102.63(13) . .
O1B Fe1 N1Q 102.50(13) . .
O1C Fe1 O1A 86.56(12) . .
O1B Fe1 O1A 89.35(12) . .
N1Q Fe1 O1A 98.79(13) . .
O1C Fe1 O1D 91.47(12) . .
O1B Fe1 O1D 87.31(12) . .
N1Q Fe1 O1D 93.45(13) . .
O1A Fe1 O1D 167.74(12) . .
O1C Fe1 Fe2 76.78(9) . .
O1B Fe1 Fe2 78.12(9) . .
N1Q Fe1 Fe2 177.54(11) . .
O1A Fe1 Fe2 83.57(9) . .
O1D Fe1 Fe2 84.19(8) . .
O2A Fe2 O2D 155.81(12) . .
O2A Fe2 N1P 101.25(14) . .
O2D Fe2 N1P 102.86(14) . .
O2A Fe2 O2C 88.84(12) . .
O2D Fe2 O2C 91.13(12) . .
N1P Fe2 O2C 94.80(13) . .
O2A Fe2 O2B 88.51(12) . .
O2D Fe2 O2B 86.89(12) . .
N1P Fe2 O2B 96.34(13) . .
O2C Fe2 O2B 168.85(12) . .
O2A Fe2 Fe1 78.37(9) . .
O2D Fe2 Fe1 77.53(9) . .
N1P Fe2 Fe1 179.55(12) . .
O2C Fe2 Fe1 84.97(9) . .
O2B Fe2 Fe1 83.89(8) . .
C14C O1C Fe1 132.2(3) . .
C14D O1D Fe1 117.4(3) . .
C14B O1B Fe1 130.4(3) . .
C14A O1A Fe1 119.1(3) . .
C14C O2C Fe2 115.2(3) . .
C14B O2B Fe2 117.4(3) . .
C14A O2A Fe2 130.9(3) . .
C14D O2D Fe2 130.9(3) . .
C5P N1P C1P 116.6(4) . .
C5P N1P Fe2 122.4(3) . .
C1P N1P Fe2 120.9(3) . .
C1Q N1Q C5Q 116.8(4) . .
C1Q N1Q Fe1 121.1(3) . .
C5Q N1Q Fe1 122.1(3) . .
N1Q C1Q C2Q 123.4(4) . .
N1P C1P C2P 122.8(5) . .
C3D C2D C7D 117.8(5) . .
C3D C2D C1D 122.3(5) . .
C7D C2D C1D 119.9(5) . .
C3A C2A C7A 116.6(5) . .
C3A C2A C1A 122.7(5) . .
C7A C2A C1A 120.5(6) . .
C7B C2B C3B 117.5(5) . .
C7B C2B C1B 120.6(6) . .
C3B C2B C1B 121.9(5) . .
C1Q C2Q C3Q 120.2(5) . .
C3C C2C C7C 117.9(5) . .
C3C C2C C1C 123.3(6) . .
C7C C2C C1C 118.8(6) . .
C1P C2P C3P 121.4(5) . .
C4Q C3Q C2Q 115.7(4) . .
C4Q C3Q C6Q 123.4(4) . .
C2Q C3Q C6Q 120.9(5) . .
C2D C3D C4D 121.5(5) . .
C4P C3P C2P 115.2(5) . .
C4P C3P C6P 122.1(5) . .
C2P C3P C6P 122.7(5) . .
C4B C3B C2B 121.2(5) . .
C2C C3C C4C 122.2(6) . .
C2A C3A C4A 122.4(5) . .
C5Q C4Q C3Q 120.7(4) . .
C3B C4B C5B 121.4(5) . .
C5A C4A C3A 120.0(5) . .
C3D C4D C5D 120.7(5) . .
C5P C4P C3P 120.6(5) . .
C5C C4C C3C 120.4(5) . .
C6B C5B C4B 117.7(5) . .
C6B C5B C8B 120.5(4) . .
C4B C5B C8B 121.6(4) . .
C6D C5D C4D 117.1(5) . .
C6D C5D C8D 122.9(4) . .
C4D C5D C8D 119.9(4) . .
C4C C5C C6C 117.6(4) . .
C4C C5C C8C 120.9(4) . .
C6C C5C C8C 121.3(4) . .
N1Q C5Q C4Q 123.0(5) . .
N1P C5P C4P 123.4(4) . .
C6A C5A C4A 118.1(5) . .
C6A C5A C8A 121.5(4) . .
C4A C5A C8A 120.3(5) . .
C5B C6B C7B 120.4(5) . .
C5A C6A C7A 121.7(5) . .
C5D C6D C7D 122.0(4) . .
C7C C6C C5C 121.2(5) . .
C18Q C6Q C3Q 118.8(12) . .
C18Q C6Q C7Q 120.1(13) . .
C3Q C6Q C7Q 114.4(5) . .
C18Q C6Q C19Q 122.6(18) . .
C3Q C6Q C19Q 107.6(13) . .
C7Q C6Q C19Q 59.3(13) . .
C18Q C6Q C9Q 80.7(13) . .
C3Q C6Q C9Q 107.0(5) . .
C7Q C6Q C9Q 108.4(6) . .
C19Q C6Q C9Q 53.6(14) . .
C18Q C6Q C8Q 25.9(12) . .
C3Q C6Q C8Q 109.8(5) . .
C7Q C6Q C8Q 110.3(6) . .
C19Q C6Q C8Q 141.7(14) . .
C9Q C6Q C8Q 106.6(6) . .
C18Q C6Q C17Q 103.8(15) . .
C3Q C6Q C17Q 102.6(8) . .
C7Q C6Q C17Q 37.4(8) . .
C19Q C6Q C17Q 96.6(15) . .
C9Q C6Q C17Q 143.1(9) . .
C8Q C6Q C17Q 83.0(9) . .
C18P C6P C7P 126.1(11) . .
C18P C6P C3P 115.2(10) . .
C7P C6P C3P 116.1(7) . .
C18P C6P C8P 67.7(10) . .
C7P C6P C8P 108.8(8) . .
C3P C6P C8P 109.4(6) . .
C18P C6P C17P 117.5(15) . .
C7P C6P C17P 56.8(11) . .
C3P C6P C17P 109.9(12) . .
C8P C6P C17P 57.7(12) . .
C18P C6P C9P 42.4(9) . .
C7P C6P C9P 104.4(8) . .
C3P C6P C9P 108.7(7) . .
C8P C6P C9P 109.2(8) . .
C17P C6P C9P 141.4(13) . .
C18P C6P C19P 108.4(12) . .
C7P C6P C19P 41.5(8) . .
C3P C6P C19P 105.4(9) . .
C8P C6P C19P 142.8(10) . .
C17P C6P C19P 98.3(14) . .
C9P C6P C19P 70.4(9) . .
C2B C7B C6B 121.7(5) . .
C6A C7A C2A 121.1(5) . .
C2D C7D C6D 120.9(5) . .
C6C C7C C2C 120.6(5) . .
C9C C8C C13C 119.3(4) . .
C9C C8C C5C 117.3(4) . .
C13C C8C C5C 123.4(4) . .
C9B C8B C13B 119.1(4) . .
C9B C8B C5B 116.7(4) . .
C13B C8B C5B 124.0(4) . .
C13A C8A C9A 120.1(4) . .
C13A C8A C5A 123.8(4) . .
C9A C8A C5A 116.1(4) . .
C13D C8D C9D 119.3(5) . .
C13D C8D C5D 124.4(4) . .
C9D C8D C5D 116.2(4) . .
C8B C9B C10B 121.6(5) . .
C8C C9C C10C 121.4(4) . .
C8A C9A C10A 120.5(5) . .
C10D C9D C8D 121.0(5) . .
C11C C10C C9C 118.9(4) . .
C11B C10B C9B 119.2(5) . .
C9A C10A C11A 119.2(5) . .
C9D C10D C11D 119.5(5) . .
C10C C11C C12C 121.9(4) . .
C10B C11B C12B 121.5(5) . .
C12D C11D C10D 121.5(5) . .
C12A C11A C10A 122.1(5) . .
C13B C12B C11B 119.1(4) . .
C13B C12B C15B 124.0(4) . .
C11B C12B C15B 116.8(4) . .
C11A C12A C13A 118.6(5) . .
C11A C12A C15A 116.8(4) . .
C13A C12A C15A 124.5(4) . .
C13C C12C C11C 119.1(4) . .
C13C C12C C15C 124.9(4) . .
C11C C12C C15C 116.0(4) . .
C11D C12D C13D 119.5(5) . .
C11D C12D C15D 118.1(5) . .
C13D C12D C15D 122.2(4) . .
C8B C13B C12B 119.4(4) . .
C8B C13B C14B 120.3(4) . .
C12B C13B C14B 120.3(4) . .
C12C C13C C8C 119.4(4) . .
C12C C13C C14C 120.6(4) . .
C8C C13C C14C 119.9(4) . .
C8D C13D C12D 119.1(4) . .
C8D C13D C14D 121.1(4) . .
C12D C13D C14D 119.7(4) . .
C8A C13A C12A 119.4(4) . .
C8A C13A C14A 120.2(4) . .
C12A C13A C14A 120.3(4) . .
O1C C14C O2C 125.4(4) . .
O1C C14C C13C 116.0(4) . .
O2C C14C C13C 118.6(4) . .
O1A C14A O2A 123.7(4) . .
O1A C14A C13A 118.1(4) . .
O2A C14A C13A 118.2(4) . .
O2B C14B O1B 125.2(4) . .
O2B C14B C13B 117.9(4) . .
O1B C14B C13B 116.9(4) . .
O1D C14D O2D 124.8(4) . .
O1D C14D C13D 119.0(4) . .
O2D C14D C13D 116.1(4) . .
C20C C15C C16C 118.0(4) . .
C20C C15C C12C 121.0(4) . .
C16C C15C C12C 120.7(4) . .
C20B C15B C16B 118.1(5) . .
C20B C15B C12B 121.5(4) . .
C16B C15B C12B 120.1(5) . .
C16D C15D C20D 117.0(5) . .
C16D C15D C12D 122.5(5) . .
C20D C15D C12D 120.4(5) . .
C20A C15A C16A 117.4(5) . .
C20A C15A C12A 121.1(5) . .
C16A C15A C12A 121.4(4) . .
C15B C16B C17B 120.4(5) . .
C15C C16C C17C 120.4(5) . .
C15D C16D C17D 121.2(5) . .
C17A C16A C15A 121.9(5) . .
C18C C17C C16C 121.8(5) . .
C18D C17D C16D 121.1(5) . .
C18B C17B C16B 121.1(5) . .
C16A C17A C18A 121.4(5) . .
C17C C18C C19C 118.1(5) . .
C17C C18C C21C 122.4(5) . .
C19C C18C C21C 119.5(5) . .
C17D C18D C19D 118.4(5) . .
C17D C18D C21D 120.6(5) . .
C19D C18D C21D 120.9(5) . .
C17A C18A C19A 116.9(5) . .
C17A C18A C21A 122.4(6) . .
C19A C18A C21A 120.7(6) . .
C17B C18B C19B 118.1(5) . .
C17B C18B C21B 121.4(6) . .
C19B C18B C21B 120.5(6) . .
C18C C19C C20C 120.9(5) . .
C18D C19D C20D 120.3(5) . .
C20B C19B C18B 120.7(6) . .
C18A C19A C20A 121.8(5) . .
C15B C20B C19B 121.6(5) . .
C15C C20C C19C 120.8(5) . .
C15A C20A C19A 120.7(5) . .
C15D C20D C19D 121.8(5) . .
C2S C3S C1S 119.7(6) . 2_665
C1S C2S C3S 119.4(6) . .
C2S C1S C3S 120.8(6) . 2_665
C11S C12S C10S 118.5(8) . 2_566
C12S C11S C10S 119.4(8) . .
C12S C10S C11S 121.9(8) 2_566 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O1C 2.028(3) .
Fe1 O1B 2.031(3) .
Fe1 N1Q 2.105(4) .
Fe1 O1A 2.136(3) .
Fe1 O1D 2.145(3) .
Fe1 Fe2 2.8229(9) .
Fe2 O2A 2.026(3) .
Fe2 O2D 2.034(3) .
Fe2 N1P 2.098(4) .
Fe2 O2C 2.156(3) .
Fe2 O2B 2.160(3) .
O1C C14C 1.263(5) .
O1D C14D 1.252(5) .
O1B C14B 1.267(5) .
O1A C14A 1.264(5) .
O2C C14C 1.267(5) .
O2B C14B 1.261(5) .
O2A C14A 1.271(6) .
O2D C14D 1.273(5) .
N1P C5P 1.330(6) .
N1P C1P 1.345(6) .
N1Q C1Q 1.344(6) .
N1Q C5Q 1.340(6) .
C1Q C2Q 1.378(6) .
C1P C2P 1.378(7) .
C1B C2B 1.520(7) .
C1D C2D 1.524(7) .
C1A C2A 1.495(7) .
C1C C2C 1.522(7) .
C2D C3D 1.380(7) .
C2D C7D 1.393(7) .
C2A C3A 1.396(8) .
C2A C7A 1.397(7) .
C2B C7B 1.382(7) .
C2B C3B 1.398(8) .
C2Q C3Q 1.403(6) .
C2C C3C 1.361(8) .
C2C C7C 1.409(8) .
C2P C3P 1.384(7) .
C3Q C4Q 1.391(7) .
C3Q C6Q 1.527(7) .
C3D C4D 1.395(7) .
C3P C4P 1.390(7) .
C3P C6P 1.520(7) .
C3B C4B 1.375(7) .
C3C C4C 1.395(7) .
C3A C4A 1.393(7) .
C4Q C5Q 1.385(6) .
C4B C5B 1.393(6) .
C4A C5A 1.393(7) .
C4D C5D 1.405(6) .
C4P C5P 1.386(6) .
C4C C5C 1.391(7) .
C5B C6B 1.397(6) .
C5B C8B 1.501(6) .
C5D C6D 1.382(6) .
C5D C8D 1.501(7) .
C5C C6C 1.401(7) .
C5C C8C 1.503(6) .
C5A C6A 1.384(7) .
C5A C8A 1.508(6) .
C6B C7B 1.392(7) .
C6A C7A 1.389(6) .
C6D C7D 1.386(7) .
C6C C7C 1.380(7) .
C6Q C18Q 1.35(3) .
C6Q C7Q 1.487(9) .
C6Q C19Q 1.49(3) .
C6Q C9Q 1.578(9) .
C6Q C8Q 1.569(11) .
C6Q C17Q 1.76(2) .
C6P C18P 1.42(2) .
C6P C7P 1.470(13) .
C6P C8P 1.542(13) .
C6P C17P 1.55(3) .
C6P C9P 1.574(13) .
C6P C19P 1.65(2) .
C8C C9C 1.395(6) .
C8C C13C 1.414(6) .
C8B C9B 1.396(6) .
C8B C13B 1.421(6) .
C8A C13A 1.407(7) .
C8A C9A 1.391(6) .
C8D C13D 1.408(6) .
C8D C9D 1.394(6) .
C9B C10B 1.388(7) .
C9C C10C 1.387(6) .
C9A C10A 1.400(7) .
C9D C10D 1.382(7) .
C10C C11C 1.384(6) .
C10B C11B 1.382(7) .
C10A C11A 1.371(7) .
C10D C11D 1.378(7) .
C11C C12C 1.392(6) .
C11B C12B 1.407(6) .
C11D C12D 1.381(7) .
C11A C12A 1.404(7) .
C12B C13B 1.412(6) .
C12B C15B 1.499(7) .
C12A C13A 1.411(6) .
C12A C15A 1.505(7) .
C12C C13C 1.413(6) .
C12C C15C 1.499(6) .
C12D C13D 1.414(7) .
C12D C15D 1.497(7) .
C13B C14B 1.520(6) .
C13C C14C 1.522(6) .
C13D C14D 1.512(6) .
C13A C14A 1.513(6) .
C15C C20C 1.388(7) .
C15C C16C 1.387(7) .
C15B C20B 1.384(7) .
C15B C16B 1.397(6) .
C15D C16D 1.382(7) .
C15D C20D 1.384(7) .
C15A C20A 1.389(7) .
C15A C16A 1.384(7) .
C16B C17B 1.398(8) .
C16C C17C 1.401(7) .
C16D C17D 1.384(7) .
C16A C17A 1.371(8) .
C17C C18C 1.364(7) .
C17D C18D 1.366(7) .
C17B C18B 1.386(8) .
C17A C18A 1.390(8) .
C18C C19C 1.389(7) .
C18C C21C 1.526(7) .
C18D C19D 1.382(7) .
C18D C21D 1.527(7) .
C18A C19A 1.389(8) .
C18A C21A 1.508(8) .
C18B C19B 1.399(8) .
C18B C21B 1.526(8) .
C19C C20C 1.399(7) .
C19D C20D 1.379(8) .
C19B C20B 1.381(7) .
C19A C20A 1.386(7) .
C3S C2S 1.393(8) .
C3S C1S 1.386(9) 2_665
C2S C1S 1.372(8) .
C1S C3S 1.386(9) 2_665
C12S C11S 1.301(10) .
C12S C10S 1.333(10) 2_566
C11S C10S 1.410(11) .
C10S C12S 1.333(10) 2_566
