#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:31:43 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178815 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/69/4106984.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_4106984
loop_
_publ_author_name
'Timothy C. Berto'
'Melissa B. Hoffman'
'Yuki Murata'
'Kira B. Landenberger'
'E. Ercan Alp'
'Jiyong Zhao'
'Nicolai Lehnert'
_publ_section_title
;
 Structural and Electronic Characterization of Non-Heme Fe(II)-Nitrosyls
 as Biomimetic Models of the FeB Center of Bacterial Nitric Oxide
 Reductase
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16714
_journal_page_last               16717
_journal_paper_doi               10.1021/ja111693f
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C90 H96 Fe6 N24 O18, 6(C F3 O3 S), H2 O'
_chemical_formula_sum            'C96 H98 F18 Fe6 N24 O37 S6'
_chemical_formula_weight         3049.44
_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                104.135(7)
_cell_angle_beta                 92.301(6)
_cell_angle_gamma                102.284(7)
_cell_formula_units_Z            1
_cell_length_a                   13.3105(6)
_cell_length_b                   14.7822(6)
_cell_length_c                   16.8328(12)
_cell_measurement_reflns_used    16647
_cell_measurement_temperature    95(2)
_cell_measurement_theta_max      61.2
_cell_measurement_theta_min      6.5
_cell_volume                     3123.3(3)
_computing_cell_refinement
;
Rigaku CrystalClear-SM Expert 2.0 r4
;
_computing_data_collection
;
Rigaku CrystalClear-SM Expert 2.0 r4
;
_computing_data_reduction
;
Rigaku CrystalClear-SM Expert 2.0 r4
;
_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      95(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.914
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type
;
Rigaku CrystalClear-SM Expert 2.0 r4
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_av_sigmaI/netI    0.0885
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31148
_diffrn_reflns_theta_full        70.29
_diffrn_reflns_theta_max         70.29
_diffrn_reflns_theta_min         3.41
_exptl_absorpt_coefficient_mu    7.392
_exptl_absorpt_correction_T_max  0.5252
_exptl_absorpt_correction_T_min  0.3842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.219
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     946
_refine_ls_number_reflns         10880
_refine_ls_number_restraints     205
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.1635
_refine_ls_R_factor_gt           0.1070
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1031P)²+21.2160P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2475
_refine_ls_wR_factor_ref         0.2819
_reflns_number_gt                7059
_reflns_number_total             10880
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja111693f_si_004.cif
_cod_data_source_block           temp
_cod_database_code               4106984
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 0.57301(8) 0.81676(7) 0.73056(6) 0.0346(3) Uani 1 1 d . . .
Fe2 Fe 0.68858(8) 0.77630(7) 1.01579(6) 0.0376(3) Uani 1 1 d . A .
Fe3 Fe 0.73727(8) 1.06168(7) 1.26224(6) 0.0345(3) Uani 1 1 d . B .
S1 S 0.87935(14) 0.74837(12) 0.37949(10) 0.0439(5) Uani 1 1 d D . .
O10 O 0.9407(4) 0.8436(3) 0.4193(3) 0.0608(16) Uani 1 1 d D . .
O11 O 0.8103(4) 0.7418(4) 0.3112(3) 0.0628(17) Uani 1 1 d D . .
O12 O 0.8320(4) 0.7001(4) 0.4389(3) 0.0613(16) Uani 1 1 d D . .
C46 C 0.9725(5) 0.6846(5) 0.3414(4) 0.061(2) Uani 1 1 d D . .
F1 F 1.0393(4) 0.6797(4) 0.3989(3) 0.0930(17) Uani 1 1 d D . .
F2 F 1.0240(4) 0.7191(4) 0.2857(3) 0.0798(17) Uani 1 1 d D . .
F3 F 0.9262(4) 0.5909(3) 0.3022(4) 0.0928(19) Uani 1 1 d D . .
S2 S 0.28651(15) 0.60120(14) 0.40068(14) 0.0579(6) Uani 1 1 d . . .
O13 O 0.3892(5) 0.5834(4) 0.4059(5) 0.102(3) Uani 1 1 d . . .
O14 O 0.2833(4) 0.6978(3) 0.4033(3) 0.0509(15) Uani 1 1 d . . .
O15 O 0.2151(5) 0.5282(4) 0.3388(3) 0.075(2) Uani 1 1 d . . .
C47 C 0.2347(6) 0.5814(5) 0.4948(5) 0.054(2) Uani 1 1 d . . .
F4 F 0.2913(4) 0.6449(3) 0.5608(3) 0.0813(16) Uani 1 1 d . . .
F5 F 0.1387(3) 0.5930(3) 0.4987(2) 0.0628(13) Uani 1 1 d . . .
F6 F 0.2356(4) 0.4940(3) 0.5023(3) 0.0675(14) Uani 1 1 d . . .
O1 O 0.5537(5) 0.9555(4) 0.8750(3) 0.0770(19) Uani 1 1 d . . .
O2 O 0.6519(3) 0.7873(3) 0.8272(2) 0.0365(12) Uani 1 1 d . . .
O3 O 0.6724(3) 0.6835(3) 0.8990(2) 0.0406(13) Uani 1 1 d . . .
O4 O 0.5405(7) 0.8912(6) 1.0341(5) 0.049(3) Uani 0.50 1 d PDU A 1
O4A O 0.5023(7) 0.8283(12) 0.9763(9) 0.117(5) Uani 0.50 1 d PDU A 2
O5 O 0.7286(3) 0.8650(3) 1.1329(2) 0.0407(12) Uani 1 1 d . . .
O6 O 0.8397(3) 0.9743(3) 1.2305(2) 0.0383(12) Uani 1 1 d . . .
O7 O 0.6551(10) 1.0503(12) 1.0965(6) 0.120(5) Uani 0.50 1 d PDU B 1
O7A O 0.7208(9) 1.0569(8) 1.0935(5) 0.059(3) Uani 0.50 1 d PDU B 2
O8 O 0.6402(3) 1.1491(3) 1.3104(2) 0.0358(12) Uani 1 1 d . . .
O9 O 0.4988(3) 0.8330(3) 0.6257(2) 0.0355(11) Uani 1 1 d . . .
N1 N 0.5391(4) 0.9042(4) 0.8090(3) 0.0440(16) Uani 1 1 d . . .
N2 N 0.7048(4) 0.9075(4) 0.6997(3) 0.0375(15) Uani 1 1 d . . .
N3 N 0.6424(4) 0.7126(4) 0.6463(3) 0.0346(14) Uani 1 1 d . . .
N4 N 0.4618(4) 0.6859(4) 0.7187(3) 0.0353(14) Uani 1 1 d . . .
N5 N 0.5880(4) 0.8347(4) 1.0033(3) 0.0487(17) Uani 1 1 d DU . .
N6 N 0.8210(4) 0.8529(4) 0.9722(3) 0.0385(15) Uani 1 1 d . . .
N7 N 0.8084(4) 0.7002(4) 1.0396(3) 0.0426(16) Uani 1 1 d . . .
N8 N 0.6038(5) 0.6652(4) 1.0602(3) 0.0497(18) Uani 1 1 d . . .
N9 N 0.6972(4) 1.0590(4) 1.1608(3) 0.0450(16) Uani 1 1 d DU . .
N10 N 0.6325(4) 0.9440(4) 1.2908(3) 0.0349(14) Uani 1 1 d . . .
N11 N 0.7956(4) 1.0717(4) 1.3895(3) 0.0352(14) Uani 1 1 d . . .
N12 N 0.8643(4) 1.1832(4) 1.2896(3) 0.0377(15) Uani 1 1 d . . .
C1 C 0.7475(6) 0.9991(5) 0.7388(4) 0.047(2) Uani 1 1 d . . .
H1 H 0.7206 1.0272 0.7879 0.056 Uiso 1 1 calc R . .
C2 C 0.8285(6) 1.0546(5) 0.7114(4) 0.049(2) Uani 1 1 d . . .
H2 H 0.8553 1.1200 0.7396 0.058 Uiso 1 1 calc R . .
C3 C 0.8699(6) 1.0115(5) 0.6408(4) 0.053(2) Uani 1 1 d . . .
H3 H 0.9264 1.0470 0.6203 0.064 Uiso 1 1 calc R . .
C4 C 0.8271(5) 0.9157(5) 0.6010(4) 0.0396(18) Uani 1 1 d . . .
H4 H 0.8548 0.8850 0.5534 0.048 Uiso 1 1 calc R . .
C5 C 0.7443(5) 0.8657(5) 0.6310(4) 0.0399(18) Uani 1 1 d . . .
C6 C 0.6883(5) 0.7650(5) 0.5867(4) 0.0409(18) Uani 1 1 d . . .
H6A H 0.6331 0.7669 0.5464 0.049 Uiso 1 1 calc R . .
H6B H 0.7372 0.7310 0.5563 0.049 Uiso 1 1 calc R . .
C7 C 0.5576(5) 0.6301(5) 0.6044(4) 0.0381(18) Uani 1 1 d . . .
H7A H 0.5861 0.5727 0.5852 0.046 Uiso 1 1 calc R . .
H7B H 0.5265 0.6438 0.5554 0.046 Uiso 1 1 calc R . .
C8 C 0.4749(5) 0.6095(5) 0.6606(4) 0.0359(17) Uani 1 1 d . . .
C9 C 0.4140(5) 0.5183(5) 0.6507(4) 0.043(2) Uani 1 1 d . . .
H9 H 0.4281 0.4649 0.6120 0.052 Uiso 1 1 calc R . .
C10 C 0.3315(6) 0.5064(5) 0.6986(4) 0.047(2) Uani 1 1 d . . .
H10 H 0.2868 0.4451 0.6918 0.056 Uiso 1 1 calc R . .
C11 C 0.3159(5) 0.5857(5) 0.7562(4) 0.0426(19) Uani 1 1 d . . .
H11 H 0.2600 0.5796 0.7893 0.051 Uiso 1 1 calc R . .
C12 C 0.3817(5) 0.6723(5) 0.7647(4) 0.0400(18) Uani 1 1 d . . .
H12 H 0.3708 0.7258 0.8050 0.048 Uiso 1 1 calc R . .
C13 C 0.7265(5) 0.6847(5) 0.6872(4) 0.0396(18) Uani 1 1 d . . .
H13A H 0.7831 0.7423 0.7089 0.048 Uiso 1 1 calc R . .
H13B H 0.7538 0.6387 0.6455 0.048 Uiso 1 1 calc R . .
C14 C 0.6954(5) 0.6396(5) 0.7576(3) 0.0401(18) Uani 1 1 d . . .
H14A H 0.6349 0.5852 0.7373 0.048 Uiso 1 1 calc R . .
H14B H 0.7529 0.6136 0.7750 0.048 Uiso 1 1 calc R . .
C15 C 0.6689(5) 0.7086(5) 0.8314(4) 0.0385(18) Uani 1 1 d . . .
C16 C 0.8264(5) 0.9324(5) 0.9473(4) 0.0419(18) Uani 1 1 d . A .
H16 H 0.7746 0.9674 0.9606 0.050 Uiso 1 1 calc R . .
C17 C 0.9038(6) 0.9661(6) 0.9030(4) 0.052(2) Uani 1 1 d . . .
H17 H 0.9030 1.0213 0.8838 0.062 Uiso 1 1 calc R A .
C18 C 0.9821(6) 0.9192(6) 0.8868(4) 0.056(2) Uani 1 1 d . A .
H18 H 1.0371 0.9420 0.8573 0.067 Uiso 1 1 calc R . .
C19 C 0.9791(6) 0.8384(6) 0.9144(4) 0.053(2) Uani 1 1 d . . .
H19 H 1.0329 0.8051 0.9043 0.063 Uiso 1 1 calc R A .
C20 C 0.8985(5) 0.8057(5) 0.9568(4) 0.0411(18) Uani 1 1 d . A .
C21 C 0.8894(6) 0.7132(5) 0.9820(4) 0.0437(19) Uani 1 1 d . A .
H21A H 0.8724 0.6587 0.9322 0.052 Uiso 1 1 calc R . .
H21B H 0.9568 0.7127 1.0088 0.052 Uiso 1 1 calc R . .
C22 C 0.7519(6) 0.5980(5) 1.0225(4) 0.049(2) Uani 1 1 d . A .
H22A H 0.7938 0.5616 1.0464 0.058 Uiso 1 1 calc R . .
H22B H 0.7394 0.5693 0.9623 0.058 Uiso 1 1 calc R . .
C23 C 0.6496(7) 0.5927(5) 1.0600(4) 0.057(2) Uani 1 1 d . A .
C24 C 0.6046(7) 0.5161(6) 1.0907(4) 0.064(3) Uani 1 1 d . . .
H24 H 0.6376 0.4647 1.0892 0.077 Uiso 1 1 calc R A .
C25 C 0.5101(7) 0.5160(6) 1.1240(4) 0.073(3) Uani 1 1 d . A .
H25 H 0.4786 0.4653 1.1467 0.087 Uiso 1 1 calc R . .
C26 C 0.4634(7) 0.5906(7) 1.1236(4) 0.076(3) Uani 1 1 d . . .
H26 H 0.3984 0.5912 1.1448 0.091 Uiso 1 1 calc R A .
C27 C 0.5116(6) 0.6638(6) 1.0922(4) 0.060(3) Uani 1 1 d . A .
H27 H 0.4794 0.7154 1.0928 0.073 Uiso 1 1 calc R . .
C28 C 0.8547(5) 0.7302(5) 1.1268(4) 0.0402(18) Uani 1 1 d . A .
H28A H 0.9110 0.6970 1.1315 0.048 Uiso 1 1 calc R . .
H28B H 0.8013 0.7093 1.1620 0.048 Uiso 1 1 calc R . .
C29 C 0.8979(5) 0.8380(5) 1.1592(4) 0.0425(19) Uani 1 1 d . . .
H29A H 0.9425 0.8504 1.2110 0.051 Uiso 1 1 calc R A .
H29B H 0.9417 0.8609 1.1187 0.051 Uiso 1 1 calc R . .
C30 C 0.8163(5) 0.8944(5) 1.1752(4) 0.0386(18) Uani 1 1 d . A .
C31 C 0.8755(5) 1.2544(5) 1.2512(4) 0.0428(19) Uani 1 1 d . B .
H31 H 0.8300 1.2469 1.2039 0.051 Uiso 1 1 calc R . .
C32 C 0.9517(6) 1.3385(5) 1.2789(5) 0.056(2) Uani 1 1 d . . .
H32 H 0.9580 1.3876 1.2508 0.067 Uiso 1 1 calc R B .
C33 C 1.0168(6) 1.3496(5) 1.3463(5) 0.056(2) Uani 1 1 d . B .
H33 H 1.0699 1.4062 1.3655 0.067 Uiso 1 1 calc R . .
C34 C 1.0047(5) 1.2764(5) 1.3876(4) 0.048(2) Uani 1 1 d . . .
H34 H 1.0486 1.2832 1.4356 0.058 Uiso 1 1 calc R B .
C35 C 0.9271(5) 1.1941(5) 1.3566(4) 0.0385(18) Uani 1 1 d . B .
C36 C 0.9072(5) 1.1123(5) 1.3958(4) 0.0407(18) Uani 1 1 d . B .
H36A H 0.9424 1.0623 1.3679 0.049 Uiso 1 1 calc R . .
H36B H 0.9352 1.1349 1.4544 0.049 Uiso 1 1 calc R . .
C37 C 0.7703(5) 0.9728(5) 1.3994(4) 0.0402(18) Uani 1 1 d . B .
H37A H 0.7713 0.9752 1.4587 0.048 Uiso 1 1 calc R . .
H37B H 0.8234 0.9389 1.3763 0.048 Uiso 1 1 calc R . .
C38 C 0.6667(6) 0.9188(5) 1.3571(4) 0.0408(18) Uani 1 1 d . B .
C39 C 0.6078(6) 0.8432(5) 1.3824(4) 0.053(2) Uani 1 1 d . . .
H39 H 0.6342 0.8251 1.4280 0.063 Uiso 1 1 calc R B .
C40 C 0.5147(6) 0.7953(5) 1.3439(5) 0.055(2) Uani 1 1 d . B .
H40 H 0.4752 0.7435 1.3615 0.066 Uiso 1 1 calc R . .
C41 C 0.4768(6) 0.8236(5) 1.2769(5) 0.057(2) Uani 1 1 d . . .
H41 H 0.4097 0.7937 1.2498 0.068 Uiso 1 1 calc R B .
C42 C 0.5399(5) 0.8961(5) 1.2518(4) 0.045(2) Uani 1 1 d . B .
H42 H 0.5165 0.9128 1.2044 0.054 Uiso 1 1 calc R . .
C43 C 0.7517(5) 1.1377(5) 1.4538(4) 0.0421(19) Uani 1 1 d . B .
H43A H 0.7828 1.2045 1.4528 0.050 Uiso 1 1 calc R . .
H43B H 0.7732 1.1302 1.5084 0.050 Uiso 1 1 calc R . .
C44 C 0.6335(5) 1.1231(4) 1.4452(3) 0.0330(16) Uani 1 1 d . . .
H44B H 0.6023 1.0551 1.4422 0.040 Uiso 1 1 calc R B .
H44C H 0.6131 1.1626 1.4956 0.040 Uiso 1 1 calc R . .
C45 C 0.5887(5) 1.1476(4) 1.3719(3) 0.0344(17) Uani 1 1 d . . .
S3 S 0.2207(4) 0.7919(4) 1.0632(3) 0.095(2) Uani 0.50 1 d PDU C -1
O94 O 0.3177(6) 0.8157(7) 1.1150(6) 0.063(3) Uani 0.50 1 d PDU C -1
O95 O 0.1314(9) 0.7619(12) 1.1027(8) 0.126(6) Uani 0.50 1 d PDU C -1
O96 O 0.2251(16) 0.8694(8) 1.0227(10) 0.151(7) Uani 0.50 1 d PDU C -1
C98 C 0.2278(7) 0.6968(7) 0.9830(6) 0.045(4) Uani 0.50 1 d PDU C -1
F94 F 0.1441(7) 0.6720(8) 0.9333(5) 0.086(4) Uani 0.50 1 d PDU C -1
F95 F 0.3177(8) 0.7226(9) 0.9564(7) 0.126(5) Uani 0.50 1 d PDU C -1
F96 F 0.2284(15) 0.6208(8) 1.0194(10) 0.096(7) Uani 0.50 1 d PDU C -1
S4 S 0.7882(4) 1.2515(4) 0.9101(3) 0.089(2) Uani 0.50 1 d PD D -2
O97 O 0.8418(17) 1.3522(9) 0.9213(13) 0.116(8) Uani 0.50 1 d PDU D -2
O98 O 0.7117(12) 1.2254(16) 0.8447(9) 0.210(9) Uani 0.50 1 d PDU D -2
O99 O 0.8638(8) 1.1907(9) 0.9102(9) 0.105(5) Uani 0.50 1 d PDU D -2
C99 C 0.7299(9) 1.2504(8) 0.9992(6) 0.089(7) Uani 0.50 1 d PDU D -2
F97 F 0.6411(13) 1.1887(17) 0.983(2) 0.27(3) Uani 0.50 1 d PDU D -2
F98 F 0.7915(10) 1.2405(11) 1.0548(7) 0.152(6) Uani 0.50 1 d PDU D -2
F99 F 0.7090(13) 1.3418(10) 1.0248(13) 0.133(8) Uani 0.50 1 d PDU D -2
O101 O 0.8903(12) 0.5151(11) 0.8330(9) 0.027(4) Uani 0.50 1 d PU F 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
N1 Fe1 O9 102.4(2) .
N1 Fe1 O2 84.0(2) .
O9 Fe1 O2 173.62(17) .
N1 Fe1 N4 107.3(2) .
O9 Fe1 N4 88.89(18) .
O2 Fe1 N4 88.59(18) .
N1 Fe1 N2 97.2(2) .
O9 Fe1 N2 84.70(18) .
O2 Fe1 N2 95.21(19) .
N4 Fe1 N2 155.5(2) .
N1 Fe1 N3 169.5(2) .
O9 Fe1 N3 86.49(18) .
O2 Fe1 N3 87.26(18) .
N4 Fe1 N3 78.15(19) .
N2 Fe1 N3 77.9(2) .
N5 Fe2 O5 89.3(2) .
N5 Fe2 O3 99.3(2) .
O5 Fe2 O3 170.7(2) .
N5 Fe2 N8 98.3(3) .
O5 Fe2 N8 92.06(19) .
O3 Fe2 N8 89.99(19) .
N5 Fe2 N6 105.9(3) .
O5 Fe2 N6 90.98(18) .
O3 Fe2 N6 83.48(18) .
N8 Fe2 N6 155.7(3) .
N5 Fe2 N7 175.5(2) .
O5 Fe2 N7 88.41(19) .
O3 Fe2 N7 83.15(19) .
N8 Fe2 N7 77.9(2) .
N6 Fe2 N7 78.0(2) .
N9 Fe3 O8 92.2(2) .
N9 Fe3 O6 95.7(2) .
O8 Fe3 O6 172.17(16) .
N9 Fe3 N12 100.2(2) .
O8 Fe3 N12 89.92(19) .
O6 Fe3 N12 89.1(2) .
N9 Fe3 N10 105.7(2) .
O8 Fe3 N10 88.54(19) .
O6 Fe3 N10 88.99(19) .
N12 Fe3 N10 154.1(2) .
N9 Fe3 N11 176.6(2) .
O8 Fe3 N11 88.30(18) .
O6 Fe3 N11 83.91(19) .
N12 Fe3 N11 76.5(2) .
N10 Fe3 N11 77.60(18) .
O11 S1 O10 115.8(3) .
O11 S1 O12 113.6(3) .
O10 S1 O12 111.7(3) .
O11 S1 C46 106.7(3) .
O10 S1 C46 103.3(3) .
O12 S1 C46 104.4(3) .
F1 C46 F2 108.6(6) .
F1 C46 F3 105.2(6) .
F2 C46 F3 105.4(5) .
F1 C46 S1 113.8(5) .
F2 C46 S1 112.8(5) .
F3 C46 S1 110.7(5) .
O14 S2 O15 115.7(4) .
O14 S2 O13 115.1(3) .
O15 S2 O13 113.3(4) .
O14 S2 C47 104.7(3) .
O15 S2 C47 101.4(3) .
O13 S2 C47 104.5(5) .
F5 C47 F6 108.4(6) .
F5 C47 F4 106.5(6) .
F6 C47 F4 107.6(6) .
F5 C47 S2 112.0(5) .
F6 C47 S2 111.7(5) .
F4 C47 S2 110.4(5) .
C15 O2 Fe1 127.6(4) .
C15 O3 Fe2 125.0(4) .
C30 O5 Fe2 129.7(4) .
C30 O6 Fe3 123.2(4) .
C45 O8 Fe3 128.6(4) .
C45 O9 Fe1 120.0(4) 2_677
O1 N1 Fe1 151.4(6) .
C1 N2 C5 119.0(6) .
C1 N2 Fe1 127.1(5) .
C5 N2 Fe1 113.8(4) .
C13 N3 C7 113.2(5) .
C13 N3 C6 107.5(5) .
C7 N3 C6 110.7(4) .
C13 N3 Fe1 113.4(4) .
C7 N3 Fe1 107.5(4) .
C6 N3 Fe1 104.2(4) .
C8 N4 C12 117.6(5) .
C8 N4 Fe1 116.1(4) .
C12 N4 Fe1 126.3(4) .
O4 N5 O4A 59.6(9) .
O4 N5 Fe2 147.4(6) .
O4A N5 Fe2 147.8(10) .
C16 N6 C20 118.4(6) .
C16 N6 Fe2 125.8(5) .
C20 N6 Fe2 114.8(4) .
C22 N7 C28 107.4(5) .
C22 N7 C21 111.2(5) .
C28 N7 C21 111.2(5) .
C22 N7 Fe2 104.3(4) .
C28 N7 Fe2 113.7(4) .
C21 N7 Fe2 108.8(4) .
C23 N8 C27 118.8(7) .
C23 N8 Fe2 115.2(5) .
C27 N8 Fe2 125.9(6) .
O7 N9 O7A 43.2(8) .
O7 N9 Fe3 168.9(8) .
O7A N9 Fe3 147.0(7) .
C42 N10 C38 118.4(6) .
C42 N10 Fe3 127.6(5) .
C38 N10 Fe3 113.9(4) .
C36 N11 C37 113.0(5) .
C36 N11 C43 107.1(5) .
C37 N11 C43 111.1(5) .
C36 N11 Fe3 105.6(4) .
C37 N11 Fe3 106.2(3) .
C43 N11 Fe3 113.8(4) .
C35 N12 C31 119.1(5) .
C35 N12 Fe3 115.9(4) .
C31 N12 Fe3 124.2(4) .
N2 C1 C2 123.3(7) .
C1 C2 C3 117.8(6) .
C4 C3 C2 119.0(6) .
C5 C4 C3 119.6(6) .
N2 C5 C4 121.2(6) .
N2 C5 C6 116.4(6) .
C4 C5 C6 122.3(6) .
N3 C6 C5 110.5(5) .
N3 C7 C8 111.7(5) .
N4 C8 C9 122.5(6) .
N4 C8 C7 115.8(6) .
C9 C8 C7 121.7(6) .
C8 C9 C10 118.6(6) .
C11 C10 C9 118.8(6) .
C12 C11 C10 119.1(7) .
N4 C12 C11 123.3(6) .
N3 C13 C14 114.7(5) .
C15 C14 C13 113.6(6) .
O2 C15 O3 122.8(6) .
O2 C15 C14 121.7(6) .
O3 C15 C14 115.2(6) .
N6 C16 C17 122.9(7) .
C18 C17 C16 119.3(8) .
C17 C18 C19 118.4(7) .
C18 C19 C20 120.3(8) .
N6 C20 C19 120.6(7) .
N6 C20 C21 118.1(6) .
C19 C20 C21 121.2(7) .
N7 C21 C20 112.2(6) .
N7 C22 C23 109.2(6) .
N8 C23 C24 121.7(8) .
N8 C23 C22 116.2(6) .
C24 C23 C22 122.1(8) .
C23 C24 C25 118.9(9) .
C26 C25 C24 119.0(8) .
C27 C26 C25 119.3(9) .
N8 C27 C26 122.3(9) .
N7 C28 C29 113.9(5) .
C30 C29 C28 113.7(6) .
O5 C30 O6 121.8(7) .
O5 C30 C29 120.7(6) .
O6 C30 C29 117.4(6) .
N12 C31 C32 121.9(7) .
C33 C32 C31 119.3(7) .
C32 C33 C34 119.2(7) .
C35 C34 C33 118.5(7) .
N12 C35 C34 121.9(7) .
N12 C35 C36 115.2(5) .
C34 C35 C36 122.9(6) .
N11 C36 C35 109.6(6) .
N11 C37 C38 111.4(6) .
N10 C38 C39 120.4(6) .
N10 C38 C37 117.5(6) .
C39 C38 C37 122.0(6) .
C40 C39 C38 121.5(7) .
C39 C40 C41 118.4(7) .
C42 C41 C40 118.0(7) .
N10 C42 C41 123.1(7) .
N11 C43 C44 115.9(5) .
C45 C44 C43 115.6(5) .
O9 C45 O8 122.2(6) 2_677
O9 C45 C44 118.5(5) 2_677
O8 C45 C44 119.3(6) .
O95 S3 O94 114.3(8) .
O95 S3 O96 119.6(12) .
O94 S3 O96 106.0(9) .
O95 S3 C98 107.1(7) .
O94 S3 C98 105.9(6) .
O96 S3 C98 102.5(8) .
F94 C98 F95 120.4(10) .
F94 C98 F96 106.6(10) .
F95 C98 F96 109.7(12) .
F94 C98 S3 109.6(8) .
F95 C98 S3 104.7(7) .
F96 C98 S3 104.9(9) .
O98 S4 O97 109.1(13) .
O98 S4 O99 118.6(10) .
O97 S4 O99 110.6(11) .
O98 S4 C99 108.5(9) .
O97 S4 C99 104.4(9) .
O99 S4 C99 104.5(8) .
F98 C99 F97 115.3(17) .
F98 C99 F99 108.4(13) .
F97 C99 F99 107.0(15) .
F98 C99 S4 110.9(10) .
F97 C99 S4 110.2(16) .
F99 C99 S4 104.4(11) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N1 1.756(6) .
Fe1 O9 2.078(4) .
Fe1 O2 2.084(4) .
Fe1 N4 2.131(5) .
Fe1 N2 2.135(5) .
Fe1 N3 2.209(5) .
Fe2 N5 1.773(7) .
Fe2 O5 2.060(4) .
Fe2 O3 2.077(4) .
Fe2 N8 2.099(6) .
Fe2 N6 2.141(5) .
Fe2 N7 2.214(6) .
Fe3 N9 1.757(5) .
Fe3 O8 2.069(5) .
Fe3 O6 2.070(5) .
Fe3 N12 2.130(5) .
Fe3 N10 2.153(5) .
Fe3 N11 2.208(5) .
S1 O11 1.414(5) .
S1 O10 1.450(5) .
S1 O12 1.455(5) .
S1 C46 1.762(7) .
C46 F1 1.312(8) .
C46 F2 1.321(8) .
C46 F3 1.376(7) .
S2 O14 1.427(5) .
S2 O15 1.445(5) .
S2 O13 1.449(7) .
S2 C47 1.816(8) .
C47 F5 1.327(9) .
C47 F6 1.330(8) .
C47 F4 1.345(8) .
O1 N1 1.164(7) .
O2 C15 1.250(8) .
O3 C15 1.282(8) .
O4 N5 1.185(9) .
O4A N5 1.186(10) .
O5 C30 1.275(7) .
O6 C30 1.281(7) .
O7 N9 1.164(10) .
O7A N9 1.182(9) .
O8 C45 1.266(7) .
O9 C45 1.256(8) 2_677
N2 C1 1.341(8) .
N2 C5 1.354(8) .
N3 C13 1.473(8) .
N3 C7 1.479(7) .
N3 C6 1.485(8) .
N4 C8 1.350(8) .
N4 C12 1.352(8) .
N6 C16 1.331(9) .
N6 C20 1.363(9) .
N7 C22 1.489(8) .
N7 C28 1.492(7) .
N7 C21 1.493(9) .
N8 C23 1.342(11) .
N8 C27 1.358(10) .
N10 C42 1.337(8) .
N10 C38 1.350(8) .
N11 C36 1.469(8) .
N11 C37 1.481(8) .
N11 C43 1.496(8) .
N12 C35 1.333(8) .
N12 C31 1.349(9) .
C1 C2 1.376(10) .
C2 C3 1.398(10) .
C3 C4 1.394(9) .
C4 C5 1.377(9) .
C5 C6 1.506(9) .
C7 C8 1.512(9) .
C8 C9 1.384(9) .
C9 C10 1.394(10) .
C10 C11 1.387(10) .
C11 C12 1.360(9) .
C13 C14 1.527(9) .
C14 C15 1.509(9) .
C16 C17 1.373(10) .
C17 C18 1.371(11) .
C18 C19 1.377(12) .
C19 C20 1.381(10) .
C20 C21 1.510(10) .
C22 C23 1.518(11) .
C23 C24 1.389(10) .
C24 C25 1.398(13) .
C25 C26 1.377(14) .
C26 C27 1.369(11) .
C28 C29 1.526(9) .
C29 C30 1.498(10) .
C31 C32 1.391(9) .
C32 C33 1.355(11) .
C33 C34 1.407(11) .
C34 C35 1.389(9) .
C35 C36 1.496(10) .
C37 C38 1.490(9) .
C38 C39 1.390(9) .
C39 C40 1.340(10) .
C40 C41 1.406(11) .
C41 C42 1.377(10) .
C43 C44 1.538(9) .
C44 C45 1.505(8) .
C45 O9 1.256(8) 2_677
S3 O95 1.425(11) .
S3 O94 1.457(9) .
S3 O96 1.461(12) .
S3 C98 1.717(10) .
C98 F94 1.296(11) .
C98 F95 1.307(12) .
C98 F96 1.405(14) .
S4 O98 1.391(12) .
S4 O97 1.470(12) .
S4 O99 1.486(11) .
S4 C99 1.718(11) .
C99 F98 1.275(13) .
C99 F97 1.303(15) .
C99 F99 1.404(14) .
