#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:59:14 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178763 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/17/4101769.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_4101769
loop_
_publ_author_name
'Frances Namuswe'
'Takahiro Hayashi'
'Yunbo Jiang'
'Gary D. Kasper'
'Amy A. Narducci Sarjeant'
'Pierre Moënne-Loccoz'
'David P. Goldberg'
_publ_section_title
;
 Influence of the Nitrogen Donors on Nonheme Iron Models of Superoxide
 Reductase: High-Spin FeIII-OOR Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              157
_journal_page_last               167
_journal_paper_doi               10.1021/ja904818z
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety
'2(C21 H39 Fe N4 S), 2(C24 H20 B), 3(C H2 Cl2)'
_chemical_formula_sum            'C93 H124 B2 Cl6 Fe2 N8 S2'
_chemical_formula_weight         1764.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date
;
'Fri Sep 19 15:23:42 2008'
;
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.1930(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.3020(4)
_cell_length_b                   18.3435(2)
_cell_length_c                   18.0349(2)
_cell_measurement_reflns_used    58253
_cell_measurement_temperature    110
_cell_measurement_theta_max      28.9997
_cell_measurement_theta_min      3.8197
_cell_volume                     8991.51(19)
_computing_cell_refinement       'Oxford Diffraction CrysAlis RED'
_computing_data_collection       'Oxford Diffraction CrysAlis CCD'
_computing_data_reduction        'Oxford Diffraction CrysAlis RED'
_computing_molecular_graphics    'Sheldrick, G.M. (2000). SHELXTL v6.10.'
_computing_publication_material  'Sheldrick, G.M. (2000). SHELXTL v6.10.'
_computing_structure_refinement  'Sheldrick, G.M. (2000). SHELXTL v6.10.'
_computing_structure_solution    'Sheldrick, G.M. (2000). SHELXTL v6.10.'
_diffrn_ambient_temperature      110
_diffrn_detector_area_resol_mean 15.9890
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      'see scan set'
_diffrn_measurement_device       Kappa
_diffrn_measurement_device_type  Xcalibur3
_diffrn_measurement_method       ' omega scans'
_diffrn_orient_matrix_UB_11      -0.0309958848
_diffrn_orient_matrix_UB_12      -0.0223930420
_diffrn_orient_matrix_UB_13      0.0020698011
_diffrn_orient_matrix_UB_21      0.0215108600
_diffrn_orient_matrix_UB_22      -0.0102756745
_diffrn_orient_matrix_UB_23      0.0240701455
_diffrn_orient_matrix_UB_31      -0.0158629612
_diffrn_orient_matrix_UB_32      0.0297815194
_diffrn_orient_matrix_UB_33      0.0098728304
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            110556
_diffrn_reflns_resolution_max    0.74
_diffrn_reflns_theta_full        28.70
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         3.83
_diffrn_source_current           40
_diffrn_source_power             2
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.598
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_correction_T_min  0.729
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             3736
_exptl_crystal_size_max          0.9641
_exptl_crystal_size_mid          0.5278
_exptl_crystal_size_min          0.1519
_refine_diff_density_max         1.006
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1115
_refine_ls_number_reflns         22838
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0470P)²+20.6965P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1353
_refine_ls_wR_factor_ref         0.1449
_reflns_number_gt                17191
_reflns_number_total             22838
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja904818z_si_001.cif
_cod_data_source_block           x0489
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_database_code               4101769
#BEGIN Tags that were not found in dictionaries:
_audit_creation_method_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_data_collection_reference
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_cell_refinment_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_data_reduction_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_cell_measurement_resolution_max 0.73
_jhu_your_name_here              'Dr. Amy A Sarjeant'
_jhu_your_lab_here               'NCB 240'
_jhu_your_phone_number_here      x6-8569
_jhu_your_email_here             xray@jhu.edu
_jhu_institutional_source        'Goldberg Lab'
_jhu_submitting_scientist        'Frances Namuswe'
_jhu_scientist_phone             x6-7464
_jhu_scientist_email             frances@jhu.edu
_jhu_identifying_number          x0489
_jhu_xray_labbook                II-139
_jhu_crystalization_labbook
;
;
_jhu_crystalization_solvent      'Methylene Chloride'
_jhu_crystalization_method
;
;
_jhu_diffraction_detector_distance 50
_jhu_quality_factor              3
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.641745(14) 0.48993(2) 0.30460(2) 0.01784(8) Uani 1 1 d . . .
S1 S 0.71736(3) 0.42825(4) 0.34847(4) 0.02452(14) Uani 1 1 d . A .
N1 N 0.58257(9) 0.41404(15) 0.25092(14) 0.0292(5) Uani 1 1 d . A .
N2 N 0.63236(17) 0.5156(3) 0.1742(3) 0.0252(9) Uani 0.73 1 d P A 1
N2' N 0.6457(6) 0.5425(10) 0.1854(10) 0.048(4) Uani 0.27 1 d P A 2
N3 N 0.65810(9) 0.60601(13) 0.33550(13) 0.0247(5) Uani 1 1 d . A .
N4 N 0.62535(9) 0.46982(13) 0.41898(13) 0.0243(5) Uani 1 1 d . A .
C1 C 0.59093(13) 0.39797(19) 0.17470(18) 0.0358(7) Uani 1 1 d . . .
H1A H 0.6237 0.3755 0.1826 0.043 Uiso 1 1 calc R A 1
H1B H 0.5659 0.3628 0.1462 0.043 Uiso 1 1 calc R A 1
C2 C 0.58797(17) 0.4658(2) 0.1286(2) 0.0502(10) Uani 0.73 1 d P A 1
H2A H 0.5562 0.4908 0.1233 0.060 Uiso 0.73 1 calc PR A 1
H2B H 0.5909 0.4545 0.0764 0.060 Uiso 0.73 1 calc PR A 1
C2' C 0.58797(17) 0.4658(2) 0.1286(2) 0.0502(10) Uani 0.27 1 d P A 2
H2C H 0.6114 0.4554 0.0983 0.060 Uiso 0.27 1 calc PR A 2
H2D H 0.5551 0.4611 0.0911 0.060 Uiso 0.27 1 calc PR A 2
C3 C 0.61586(15) 0.5920(2) 0.1616(2) 0.0253(8) Uani 0.73 1 d P A 1
H3A H 0.5876 0.5993 0.1831 0.030 Uiso 0.73 1 calc PR A 1
H3B H 0.6043 0.6014 0.1054 0.030 Uiso 0.73 1 calc PR A 1
C4 C 0.6556(3) 0.6467(4) 0.1982(4) 0.0303(13) Uani 0.73 1 d P A 1
H4A H 0.6399 0.6949 0.1978 0.036 Uiso 0.73 1 calc PR A 1
H4I H 0.6783 0.6504 0.1653 0.036 Uiso 0.73 1 calc PR A 1
C3' C 0.5924(5) 0.5392(8) 0.1378(6) 0.042(3) Uani 0.27 1 d P A 2
H3K H 0.5699 0.5590 0.1661 0.051 Uiso 0.27 1 calc PR A 2
H3L H 0.5870 0.5649 0.0878 0.051 Uiso 0.27 1 calc PR A 2
C4' C 0.6512(13) 0.6258(17) 0.2036(19) 0.085(12) Uani 0.27 1 d P A 2
H4J H 0.6642 0.6515 0.1651 0.102 Uiso 0.27 1 calc PR A 2
H4K H 0.6192 0.6475 0.2034 0.102 Uiso 0.27 1 calc PR A 2
C5 C 0.68621(12) 0.63039(19) 0.28087(18) 0.0335(7) Uani 1 1 d . . .
H5A H 0.7105 0.5921 0.2789 0.040 Uiso 1 1 calc R A 1
H5B H 0.7048 0.6749 0.3022 0.040 Uiso 1 1 calc R A 1
C6 C 0.69371(11) 0.60837(17) 0.41336(17) 0.0294(6) Uani 1 1 d . . .
H6A H 0.7052 0.6592 0.4244 0.035 Uiso 1 1 calc R A .
H6B H 0.7226 0.5784 0.4126 0.035 Uiso 1 1 calc R . .
C7 C 0.67389(12) 0.58163(17) 0.47920(17) 0.0306(6) Uani 1 1 d . A .
H7A H 0.6972 0.5968 0.5287 0.037 Uiso 1 1 calc R . .
H7B H 0.6422 0.6066 0.4751 0.037 Uiso 1 1 calc R . .
C8 C 0.66574(11) 0.50046(17) 0.48236(15) 0.0264(6) Uani 1 1 d . . .
H8A H 0.6967 0.4754 0.4822 0.032 Uiso 1 1 calc R A .
H8B H 0.6589 0.4890 0.5320 0.032 Uiso 1 1 calc R . .
C9 C 0.62452(12) 0.39056(17) 0.43417(17) 0.0299(6) Uani 1 1 d . . .
H9A H 0.6196 0.3837 0.4860 0.036 Uiso 1 1 calc R A .
H9B H 0.6572 0.3702 0.4359 0.036 Uiso 1 1 calc R . .
C10 C 0.58532(13) 0.34603(19) 0.37596(19) 0.0364(7) Uani 1 1 d . A .
H10A H 0.5860 0.2956 0.3957 0.044 Uiso 1 1 calc R . .
H10B H 0.5526 0.3668 0.3736 0.044 Uiso 1 1 calc R . .
C11 C 0.59043(13) 0.34272(18) 0.2947(2) 0.0374(7) Uani 1 1 d . . .
H11A H 0.6238 0.3245 0.2973 0.045 Uiso 1 1 calc R A .
H11B H 0.5665 0.3067 0.2650 0.045 Uiso 1 1 calc R . .
C12 C 0.53095(12) 0.4375(2) 0.2388(2) 0.0380(7) Uani 1 1 d . . .
H12A H 0.5091 0.4053 0.2012 0.057 Uiso 1 1 calc R A .
H12B H 0.5271 0.4877 0.2194 0.057 Uiso 1 1 calc R . .
H12C H 0.5225 0.4352 0.2879 0.057 Uiso 1 1 calc R . .
C13 C 0.67367(19) 0.5042(4) 0.1395(4) 0.0268(12) Uani 0.73 1 d P A 1
H13A H 0.6648 0.5244 0.0871 0.040 Uiso 0.73 1 calc PR A 1
H13B H 0.6802 0.4519 0.1374 0.040 Uiso 0.73 1 calc PR A 1
H13C H 0.7032 0.5288 0.1711 0.040 Uiso 0.73 1 calc PR A 1
C13' C 0.6783(16) 0.517(2) 0.1504(19) 0.140(18) Uani 0.27 1 d PU A 2
H13D H 0.6838 0.5544 0.1144 0.209 Uiso 0.27 1 calc PR A 2
H13E H 0.6656 0.4729 0.1219 0.209 Uiso 0.27 1 calc PR A 2
H13F H 0.7094 0.5068 0.1892 0.209 Uiso 0.27 1 calc PR A 2
C14 C 0.61856(13) 0.65991(18) 0.33295(19) 0.0359(7) Uani 1 1 d . . .
H14A H 0.6328 0.7089 0.3419 0.054 Uiso 1 1 calc R A .
H14B H 0.6025 0.6483 0.3731 0.054 Uiso 1 1 calc R . .
H14C H 0.5943 0.6582 0.2822 0.054 Uiso 1 1 calc R . .
C15 C 0.57842(11) 0.50146(18) 0.42573(18) 0.0313(7) Uani 1 1 d . . .
H15A H 0.5769 0.4970 0.4792 0.047 Uiso 1 1 calc R A .
H15B H 0.5507 0.4752 0.3914 0.047 Uiso 1 1 calc R . .
H15C H 0.5767 0.5531 0.4111 0.047 Uiso 1 1 calc R . .
C16 C 0.74694(10) 0.40905(16) 0.27605(15) 0.0238(6) Uani 1 1 d . . .
C17 C 0.73484(11) 0.34716(17) 0.22989(17) 0.0292(6) Uani 1 1 d . A .
H17A H 0.7115 0.3135 0.2389 0.035 Uiso 1 1 calc R . .
C18 C 0.75636(12) 0.3340(2) 0.17092(18) 0.0364(7) Uani 1 1 d . . .
H18A H 0.7475 0.2918 0.1396 0.044 Uiso 1 1 calc R A .
C19 C 0.79082(13) 0.3822(2) 0.1576(2) 0.0415(8) Uani 1 1 d . A .
H19A H 0.8051 0.3736 0.1166 0.050 Uiso 1 1 calc R . .
C20 C 0.80429(12) 0.4425(2) 0.2040(2) 0.0376(8) Uani 1 1 d . . .
H20A H 0.8282 0.4754 0.1954 0.045 Uiso 1 1 calc R A .
C21 C 0.78308(11) 0.45557(18) 0.26352(18) 0.0299(6) Uani 1 1 d . A .
H21A H 0.7933 0.4966 0.2962 0.036 Uiso 1 1 calc R . .
Fe2 Fe 0.853792(13) 0.01306(2) 0.17367(2) 0.01606(8) Uani 1 1 d . . .
S2 S 0.76927(2) -0.00607(4) 0.15452(4) 0.02331(14) Uani 1 1 d . B .
N5 N 0.86410(8) 0.07336(13) 0.07669(13) 0.0222(5) Uani 1 1 d . B .
N6 N 0.85482(19) -0.0825(3) 0.0828(3) 0.0174(9) Uani 0.60 1 d P B 1
N6' N 0.8581(3) -0.1000(5) 0.1123(4) 0.0277(18) Uani 0.40 1 d P B 2
N7 N 0.89104(8) -0.05637(13) 0.27019(13) 0.0229(5) Uani 1 1 d . B .
N8 N 0.87199(9) 0.11312(13) 0.24807(14) 0.0251(5) Uani 1 1 d . B .
C22 C 0.84064(12) 0.02672(18) 0.00659(17) 0.0330(7) Uani 1 1 d . . .
H22A H 0.8050 0.0213 0.0012 0.040 Uiso 1 1 calc R B 1
H22B H 0.8444 0.0509 -0.0405 0.040 Uiso 1 1 calc R B 1
C23 C 0.8638(3) -0.0448(5) 0.0147(4) 0.0231(14) Uani 0.60 1 d P B 1
H23A H 0.8996 -0.0395 0.0219 0.028 Uiso 0.60 1 calc PR B 1
H23B H 0.8499 -0.0739 -0.0326 0.028 Uiso 0.60 1 calc PR B 1
C23' C 0.8719(6) -0.0428(9) -0.0050(8) 0.046(4) Uani 0.40 1 d P B 2
H23H H 0.8509 -0.0725 -0.0474 0.056 Uiso 0.40 1 calc PR B 2
H23I H 0.9000 -0.0252 -0.0226 0.056 Uiso 0.40 1 calc PR B 2
C24 C 0.89758(17) -0.1311(3) 0.1168(3) 0.0234(9) Uani 0.60 1 d P B 1
H24A H 0.9008 -0.1666 0.0772 0.028 Uiso 0.60 1 calc PR B 1
H24B H 0.9280 -0.1014 0.1313 0.028 Uiso 0.60 1 calc PR B 1
C25 C 0.8932(3) -0.1712(5) 0.1853(4) 0.0237(15) Uani 0.60 1 d P B 1
H25A H 0.9263 -0.1904 0.2119 0.028 Uiso 0.60 1 calc PR B 1
H25B H 0.8719 -0.2139 0.1665 0.028 Uiso 0.60 1 calc PR B 1
C24' C 0.8917(2) -0.0920(4) 0.0626(3) 0.0195(13) Uani 0.40 1 d P B 2
H24C H 0.8978 -0.1408 0.0435 0.023 Uiso 0.40 1 calc PR B 2
H24D H 0.9236 -0.0725 0.0940 0.023 Uiso 0.40 1 calc PR B 2
C25' C 0.8842(7) -0.1552(10) 0.1866(12) 0.062(6) Uani 0.40 1 d P B 2
H25C H 0.8721 -0.2056 0.1743 0.074 Uiso 0.40 1 calc PR B 2
H25D H 0.9203 -0.1552 0.1959 0.074 Uiso 0.40 1 calc PR B 2
C26 C 0.87306(12) -0.13251(16) 0.24827(17) 0.0280(6) Uani 1 1 d . . .
H26A H 0.8367 -0.1312 0.2293 0.034 Uiso 1 1 calc R B 1
H26B H 0.8819 -0.1629 0.2955 0.034 Uiso 1 1 calc R B 1
C27 C 0.87274(12) -0.03871(17) 0.33836(17) 0.0303(6) Uani 1 1 d . . .
H27A H 0.8873 -0.0740 0.3800 0.036 Uiso 1 1 calc R B .
H27B H 0.8366 -0.0458 0.3234 0.036 Uiso 1 1 calc R . .
C28 C 0.88385(12) 0.03747(18) 0.37064(18) 0.0327(7) Uani 1 1 d . B .
H28A H 0.9197 0.0461 0.3813 0.039 Uiso 1 1 calc R . .
H28B H 0.8758 0.0398 0.4206 0.039 Uiso 1 1 calc R . .
C29 C 0.85679(12) 0.09907(17) 0.31959(18) 0.0312(6) Uani 1 1 d . . .
H29A H 0.8212 0.0879 0.3045 0.037 Uiso 1 1 calc R B .
H29B H 0.8616 0.1444 0.3506 0.037 Uiso 1 1 calc R . .
C30 C 0.84069(12) 0.17300(17) 0.20695(19) 0.0335(7) Uani 1 1 d . . .
H30A H 0.8457 0.2161 0.2413 0.040 Uiso 1 1 calc R B .
H30B H 0.8058 0.1582 0.1965 0.040 Uiso 1 1 calc R . .
C31 C 0.85007(13) 0.19523(18) 0.1314(2) 0.0377(7) Uani 1 1 d . B .
H31A H 0.8857 0.2051 0.1415 0.045 Uiso 1 1 calc R . .
H31B H 0.8326 0.2417 0.1146 0.045 Uiso 1 1 calc R . .
C32 C 0.83491(13) 0.14123(19) 0.0639(2) 0.0382(7) Uani 1 1 d . . .
H32A H 0.7998 0.1287 0.0551 0.046 Uiso 1 1 calc R B .
H32B H 0.8385 0.1652 0.0166 0.046 Uiso 1 1 calc R . .
C33 C 0.91564(12) 0.0870(2) 0.0785(2) 0.0369(7) Uani 1 1 d . . .
H33A H 0.9175 0.0982 0.0263 0.055 Uiso 1 1 calc R B .
H33B H 0.9354 0.0435 0.0978 0.055 Uiso 1 1 calc R . .
H33C H 0.9284 0.1283 0.1127 0.055 Uiso 1 1 calc R . .
C34 C 0.81057(12) -0.1290(2) 0.0608(2) 0.0415(9) Uani 0.60 1 d P B 1
H34A H 0.8168 -0.1710 0.0313 0.062 Uiso 0.60 1 calc PR B 1
H34B H 0.7828 -0.1009 0.0292 0.062 Uiso 0.60 1 calc PR B 1
H34C H 0.8027 -0.1462 0.1075 0.062 Uiso 0.60 1 calc PR B 1
C34' C 0.81057(12) -0.1290(2) 0.0608(2) 0.0415(9) Uani 0.40 1 d P B 2
H34D H 0.8176 -0.1656 0.0258 0.062 Uiso 0.40 1 calc PR B 2
H34E H 0.7917 -0.0890 0.0307 0.062 Uiso 0.40 1 calc PR B 2
H34F H 0.7914 -0.1515 0.0925 0.062 Uiso 0.40 1 calc PR B 2
C35 C 0.94550(10) -0.05589(17) 0.29311(17) 0.0282(6) Uani 1 1 d . . .
H35A H 0.9579 -0.0950 0.3305 0.042 Uiso 1 1 calc R B .
H35B H 0.9575 -0.0088 0.3166 0.042 Uiso 1 1 calc R . .
H35C H 0.9572 -0.0635 0.2474 0.042 Uiso 1 1 calc R . .
C36 C 0.92360(11) 0.13925(17) 0.27249(18) 0.0300(6) Uani 1 1 d . . .
H36A H 0.9251 0.1859 0.2996 0.045 Uiso 1 1 calc R B .
H36B H 0.9356 0.1458 0.2269 0.045 Uiso 1 1 calc R . .
H36C H 0.9442 0.1033 0.3071 0.045 Uiso 1 1 calc R . .
C37 C 0.73301(10) 0.05302(17) 0.19408(19) 0.0303(7) Uani 1 1 d . . .
C38 C 0.72448(13) 0.0365(2) 0.2647(2) 0.0420(8) Uani 1 1 d . B .
H38A H 0.7410 -0.0037 0.2939 0.050 Uiso 1 1 calc R . .
C39 C 0.69216(16) 0.0780(3) 0.2930(3) 0.0618(13) Uani 1 1 d . . .
H39A H 0.6868 0.0663 0.3413 0.074 Uiso 1 1 calc R B .
C40 C 0.66776(15) 0.1367(3) 0.2503(4) 0.0735(17) Uani 1 1 d . B .
H40A H 0.6451 0.1644 0.2689 0.088 Uiso 1 1 calc R . .
C41 C 0.67629(14) 0.1546(2) 0.1813(3) 0.0646(14) Uani 1 1 d . . .
H41A H 0.6600 0.1953 0.1528 0.078 Uiso 1 1 calc R B .
C42 C 0.70913(12) 0.1130(2) 0.1525(2) 0.0436(9) Uani 1 1 d . B .
H42A H 0.7150 0.1258 0.1048 0.052 Uiso 1 1 calc R . .
B1 B 0.47468(11) 0.26130(16) 0.48410(16) 0.0193(6) Uani 1 1 d . . .
C101 C 0.43281(10) 0.20721(15) 0.50302(14) 0.0207(5) Uani 1 1 d . . .
C102 C 0.44521(11) 0.14147(16) 0.54300(16) 0.0273(6) Uani 1 1 d . . .
H10C H 0.4785 0.1258 0.5561 0.033 Uiso 1 1 calc R . .
C103 C 0.41094(13) 0.09810(18) 0.56445(16) 0.0332(7) Uani 1 1 d . . .
H10D H 0.4211 0.0537 0.5913 0.040 Uiso 1 1 calc R . .
C104 C 0.36220(12) 0.11899(18) 0.54703(17) 0.0330(7) Uani 1 1 d . . .
H10E H 0.3388 0.0897 0.5622 0.040 Uiso 1 1 calc R . .
C105 C 0.34805(12) 0.18329(18) 0.50719(18) 0.0311(7) Uani 1 1 d . . .
H10F H 0.3146 0.1984 0.4944 0.037 Uiso 1 1 calc R . .
C106 C 0.38278(11) 0.22610(16) 0.48570(17) 0.0259(6) Uani 1 1 d . . .
H10G H 0.3722 0.2700 0.4581 0.031 Uiso 1 1 calc R . .
C107 C 0.49430(9) 0.31778(15) 0.55688(14) 0.0195(5) Uani 1 1 d . . .
C108 C 0.49715(10) 0.29896(15) 0.63336(15) 0.0231(5) Uani 1 1 d . . .
H10H H 0.4837 0.2536 0.6429 0.028 Uiso 1 1 calc R . .
C109 C 0.51874(11) 0.34373(16) 0.69596(15) 0.0259(6) Uani 1 1 d . . .
H10I H 0.5200 0.3285 0.7468 0.031 Uiso 1 1 calc R . .
C110 C 0.53834(10) 0.41027(16) 0.68406(16) 0.0254(6) Uani 1 1 d . . .
H11C H 0.5532 0.4411 0.7265 0.030 Uiso 1 1 calc R . .
C111 C 0.53605(10) 0.43138(16) 0.60920(17) 0.0261(6) Uani 1 1 d . . .
H11D H 0.5492 0.4771 0.6001 0.031 Uiso 1 1 calc R . .
C112 C 0.51454(10) 0.38572(16) 0.54778(15) 0.0236(5) Uani 1 1 d . . .
H11E H 0.5135 0.4013 0.4971 0.028 Uiso 1 1 calc R . .
C113 C 0.44956(10) 0.30748(15) 0.40394(14) 0.0198(5) Uani 1 1 d . . .
C114 C 0.41938(10) 0.36794(15) 0.40547(15) 0.0228(5) Uani 1 1 d . . .
H11F H 0.4153 0.3828 0.4538 0.027 Uiso 1 1 calc R . .
C115 C 0.39508(10) 0.40730(16) 0.33969(17) 0.0258(6) Uani 1 1 d . . .
H11G H 0.3748 0.4475 0.3438 0.031 Uiso 1 1 calc R . .
C116 C 0.40053(11) 0.38758(16) 0.26834(16) 0.0266(6) Uani 1 1 d . . .
H11H H 0.3843 0.4141 0.2232 0.032 Uiso 1 1 calc R . .
C117 C 0.43008(11) 0.32852(17) 0.26414(16) 0.0267(6) Uani 1 1 d . . .
H11I H 0.4340 0.3142 0.2156 0.032 Uiso 1 1 calc R . .
C118 C 0.45405(10) 0.29003(15) 0.33037(15) 0.0224(5) Uani 1 1 d . . .
H11J H 0.4744 0.2501 0.3256 0.027 Uiso 1 1 calc R . .
C119 C 0.52236(10) 0.21333(15) 0.47634(15) 0.0217(5) Uani 1 1 d . . .
C120 C 0.57097(11) 0.22749(16) 0.51897(17) 0.0267(6) Uani 1 1 d . . .
H12G H 0.5770 0.2661 0.5555 0.032 Uiso 1 1 calc R . .
C121 C 0.61102(12) 0.18722(19) 0.51016(19) 0.0349(7) Uani 1 1 d . . .
H12H H 0.6433 0.1981 0.5413 0.042 Uiso 1 1 calc R . .
C122 C 0.60387(12) 0.13179(19) 0.45651(19) 0.0361(7) Uani 1 1 d . . .
H12I H 0.6310 0.1055 0.4488 0.043 Uiso 1 1 calc R . .
C123 C 0.55634(13) 0.11523(18) 0.41415(18) 0.0346(7) Uani 1 1 d . . .
H12J H 0.5507 0.0767 0.3775 0.041 Uiso 1 1 calc R . .
C124 C 0.51685(12) 0.15462(17) 0.42498(17) 0.0291(6) Uani 1 1 d . . .
H12K H 0.4846 0.1411 0.3962 0.035 Uiso 1 1 calc R . .
B2 B 1.00878(10) 0.25258(15) 0.02257(16) 0.0159(5) Uani 1 1 d . . .
C201 C 0.97472(10) 0.18963(14) -0.03346(14) 0.0177(5) Uani 1 1 d . . .
C202 C 0.99237(10) 0.12016(15) -0.04393(17) 0.0243(6) Uani 1 1 d . . .
H20B H 1.0252 0.1079 -0.0164 0.029 Uiso 1 1 calc R . .
C203 C 0.96374(11) 0.06809(16) -0.09328(17) 0.0282(6) Uani 1 1 d . . .
H20C H 0.9773 0.0215 -0.0982 0.034 Uiso 1 1 calc R . .
C204 C 0.91601(11) 0.08382(16) -0.13486(15) 0.0249(6) Uani 1 1 d . . .
H20D H 0.8964 0.0485 -0.1682 0.030 Uiso 1 1 calc R . .
C205 C 0.89746(11) 0.15256(16) -0.12675(16) 0.0257(6) Uani 1 1 d . . .
H20E H 0.8649 0.1649 -0.1555 0.031 Uiso 1 1 calc R . .
C206 C 0.92609(10) 0.20330(15) -0.07710(15) 0.0219(5) Uani 1 1 d . . .
H20F H 0.9122 0.2496 -0.0724 0.026 Uiso 1 1 calc R . .
C207 C 0.97779(9) 0.29071(13) 0.07805(14) 0.0163(5) Uani 1 1 d . . .
C208 C 0.98705(10) 0.27807(14) 0.15776(14) 0.0192(5) Uani 1 1 d . . .
H20G H 1.0121 0.2442 0.1817 0.023 Uiso 1 1 calc R . .
C209 C 0.96141(10) 0.31266(15) 0.20337(15) 0.0223(5) Uani 1 1 d . . .
H20H H 0.9692 0.3021 0.2570 0.027 Uiso 1 1 calc R . .
C210 C 0.92477(10) 0.36203(15) 0.17127(16) 0.0233(5) Uani 1 1 d . . .
H21B H 0.9073 0.3860 0.2023 0.028 Uiso 1 1 calc R . .
C211 C 0.91379(10) 0.37617(14) 0.09253(16) 0.0215(5) Uani 1 1 d . . .
H21C H 0.8885 0.4098 0.0691 0.026 Uiso 1 1 calc R . .
C212 C 0.93998(10) 0.34094(14) 0.04800(15) 0.0191(5) Uani 1 1 d . . .
H21D H 0.9317 0.3516 -0.0056 0.023 Uiso 1 1 calc R . .
C213 C 1.02277(9) 0.31491(14) -0.03390(14) 0.0163(5) Uani 1 1 d . . .
C214 C 1.02732(9) 0.38980(14) -0.01654(15) 0.0190(5) Uani 1 1 d . . .
H21E H 1.0201 0.4065 0.0290 0.023 Uiso 1 1 calc R . .
C215 C 1.04192(10) 0.44057(15) -0.06317(16) 0.0222(5) Uani 1 1 d . . .
H21F H 1.0441 0.4907 -0.0493 0.027 Uiso 1 1 calc R . .
C216 C 1.05324(10) 0.41837(15) -0.12978(15) 0.0220(5) Uani 1 1 d . . .
H21G H 1.0634 0.4528 -0.1616 0.026 Uiso 1 1 calc R . .
C217 C 1.04950(10) 0.34487(16) -0.14904(15) 0.0226(5) Uani 1 1 d . . .
H21I H 1.0573 0.3287 -0.1943 0.027 Uiso 1 1 calc R . .
C218 C 1.03435(9) 0.29484(15) -0.10221(15) 0.0196(5) Uani 1 1 d . . .
H21J H 1.0317 0.2450 -0.1170 0.024 Uiso 1 1 calc R . .
C219 C 1.05991(10) 0.21611(14) 0.07658(14) 0.0185(5) Uani 1 1 d . . .
C220 C 1.10696(10) 0.24251(15) 0.07974(15) 0.0215(5) Uani 1 1 d . . .
H22C H 1.1097 0.2822 0.0473 0.026 Uiso 1 1 calc R . .
C221 C 1.14984(11) 0.21307(17) 0.12840(18) 0.0302(6) Uani 1 1 d . . .
H22D H 1.1809 0.2326 0.1284 0.036 Uiso 1 1 calc R . .
C222 C 1.14736(12) 0.15561(17) 0.17669(18) 0.0327(7) Uani 1 1 d . . .
H22E H 1.1765 0.1361 0.2107 0.039 Uiso 1 1 calc R . .
C223 C 1.10181(12) 0.12678(16) 0.17480(17) 0.0309(7) Uani 1 1 d . . .
H22F H 1.0996 0.0869 0.2073 0.037 Uiso 1 1 calc R . .
C224 C 1.05936(11) 0.15610(15) 0.12552(16) 0.0240(5) Uani 1 1 d . . .
H22G H 1.0286 0.1349 0.1246 0.029 Uiso 1 1 calc R . .
C1S C 0.8228(8) 0.6032(14) 0.0059(17) 0.055(6) Uani 0.53 1 d P C 1
H1SA H 0.8246 0.6236 -0.0441 0.066 Uiso 0.53 1 calc PR C 1
H1SB H 0.8571 0.5962 0.0381 0.066 Uiso 0.53 1 calc PR C 1
Cl1 Cl 0.79671(13) 0.66658(19) 0.0494(2) 0.0859(10) Uani 0.53 1 d P C 1
C1T C 0.8221(11) 0.6146(15) 0.0109(17) 0.058(7) Uani 0.47 1 d P C 2
H1TA H 0.8583 0.6143 0.0207 0.070 Uiso 0.47 1 calc PR C 2
H1TB H 0.8077 0.6481 -0.0326 0.070 Uiso 0.47 1 calc PR C 2
Cl1' Cl 0.80534(19) 0.6427(2) 0.0970(3) 0.0993(14) Uani 0.47 1 d P C 2
Cl2 Cl 0.79672(6) 0.52159(7) -0.01114(8) 0.0747(3) Uani 1 1 d . . .
C2S C 0.75759(12) 0.23553(19) 0.40118(19) 0.0352(7) Uani 1 1 d . . .
H2SA H 0.7475 0.2133 0.3491 0.042 Uiso 1 1 calc R . .
H2SB H 0.7653 0.2875 0.3954 0.042 Uiso 1 1 calc R . .
Cl3 Cl 0.81034(3) 0.19091(5) 0.45781(5) 0.0419(2) Uani 1 1 d . . .
Cl4 Cl 0.70871(4) 0.22922(6) 0.44360(7) 0.0588(3) Uani 1 1 d . . .
C3S C 0.71599(13) 0.82948(19) 0.2216(2) 0.0387(8) Uani 1 1 d . . .
H3SA H 0.6808 0.8172 0.1999 0.046 Uiso 1 1 calc R . .
H3SB H 0.7218 0.8774 0.2005 0.046 Uiso 1 1 calc R . .
Cl5 Cl 0.75223(3) 0.76287(5) 0.19283(5) 0.04098(19) Uani 1 1 d . . .
Cl6 Cl 0.72977(4) 0.83543(6) 0.32319(6) 0.0511(2) 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'
B B 0.0013 0.0007 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
26.00 -14.00 -17.00 0.3634
10.00 -22.00 -13.00 0.4636
27.00 12.00 -19.00 0.2180
35.00 -11.00 -10.00 0.2764
-8.00 16.00 20.00 0.4914
-22.00 19.00 14.00 0.4415
0.00 -14.00 -20.00 0.4003
22.00 -16.00 -18.00 0.3829
-34.00 11.00 -1.00 0.1974
6.00 25.00 -7.00 0.3091
-32.00 4.00 -8.00 0.1405
23.00 14.00 -19.00 0.2116
-22.00 -15.00 19.00 0.2334
35.00 -4.00 5.00 0.0992
38.00 1.00 0.00 0.0700
-38.00 -1.00 0.00 0.0819
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
N1 Fe1 N3 143.48(10) . . ?
N1 Fe1 N4 88.48(9) . . ?
N3 Fe1 N4 90.51(9) . . ?
N1 Fe1 N2 79.90(13) . . ?
N3 Fe1 N2 90.96(13) . . ?
N4 Fe1 N2 162.28(13) . . ?
N1 Fe1 S1 110.81(7) . . ?
N3 Fe1 S1 105.70(7) . . ?
N4 Fe1 S1 90.78(6) . . ?
N2 Fe1 S1 105.79(12) . . ?
N1 Fe1 N2' 94.6(4) . . ?
N3 Fe1 N2' 77.3(4) . . ?
N4 Fe1 N2' 163.3(5) . . ?
N2 Fe1 N2' 15.0(3) . . ?
S1 Fe1 N2' 103.3(5) . . ?
C16 S1 Fe1 114.83(9) . . ?
C12 N1 C1 109.0(2) . . ?
C12 N1 C11 108.9(3) . . ?
C1 N1 C11 105.8(3) . . ?
C12 N1 Fe1 118.9(2) . . ?
C1 N1 Fe1 103.65(18) . . ?
C11 N1 Fe1 109.69(18) . . ?
C3 N2 C13 108.7(5) . . ?
C3 N2 C2 107.3(4) . . ?
C13 N2 C2 107.7(4) . . ?
C3 N2 Fe1 106.7(3) . . ?
C13 N2 Fe1 120.9(4) . . ?
C2 N2 Fe1 104.9(3) . . ?
C13' N2' C3' 115(2) . . ?
C13' N2' C4' 113(3) . . ?
C3' N2' C4' 100.6(19) . . ?
C13' N2' Fe1 119.9(18) . . ?
C3' N2' Fe1 101.9(9) . . ?
C4' N2' Fe1 103.5(14) . . ?
C6 N3 C14 108.5(2) . . ?
C6 N3 C5 105.6(2) . . ?
C14 N3 C5 108.4(2) . . ?
C6 N3 Fe1 107.76(17) . . ?
C14 N3 Fe1 122.0(2) . . ?
C5 N3 Fe1 103.50(18) . . ?
C9 N4 C8 106.1(2) . . ?
C9 N4 C15 107.9(2) . . ?
C8 N4 C15 107.7(2) . . ?
C9 N4 Fe1 110.22(17) . . ?
C8 N4 Fe1 109.28(16) . . ?
C15 N4 Fe1 115.19(17) . . ?
C2 C1 N1 110.6(3) . . ?
C2 C1 H1A 109.5 . . ?
N1 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
C1 C2 N2 106.2(3) . . ?
C1 C2 H2A 110.5 . . ?
N2 C2 H2A 110.5 . . ?
C1 C2 H2B 110.5 . . ?
N2 C2 H2B 110.5 . . ?
H2A C2 H2B 108.7 . . ?
N2 C3 C4 113.4(4) . . ?
N2 C3 H3A 108.9 . . ?
C4 C3 H3A 108.9 . . ?
N2 C3 H3B 108.9 . . ?
C4 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
C3 C4 C5 116.4(5) . . ?
C3 C4 H4A 108.2 . . ?
C5 C4 H4A 108.2 . . ?
C3 C4 H4I 108.2 . . ?
C5 C4 H4I 108.2 . . ?
H4A C4 H4I 107.3 . . ?
N2' C3' H3K 112.0 . . ?
N2' C3' H3L 112.0 . . ?
H3K C3' H3L 109.7 . . ?
C5 C4' N2' 105(2) . . ?
C5 C4' H4J 110.8 . . ?
N2' C4' H4J 110.8 . . ?
C5 C4' H4K 110.8 . . ?
N2' C4' H4K 110.8 . . ?
H4J C4' H4K 108.8 . . ?
C4' C5 N3 105.4(11) . . ?
C4' C5 C4 16.0(10) . . ?
N3 C5 C4 116.1(3) . . ?
C4' C5 H5A 102.5 . . ?
N3 C5 H5A 108.3 . . ?
C4 C5 H5A 108.3 . . ?
C4' C5 H5B 124.2 . . ?
N3 C5 H5B 108.3 . . ?
C4 C5 H5B 108.3 . . ?
H5A C5 H5B 107.4 . . ?
N3 C6 C7 115.2(2) . . ?
N3 C6 H6A 108.5 . . ?
C7 C6 H6A 108.5 . . ?
N3 C6 H6B 108.5 . . ?
C7 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
C8 C7 C6 116.0(2) . . ?
C8 C7 H7A 108.3 . . ?
C6 C7 H7A 108.3 . . ?
C8 C7 H7B 108.3 . . ?
C6 C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
N4 C8 C7 115.9(2) . . ?
N4 C8 H8A 108.3 . . ?
C7 C8 H8A 108.3 . . ?
N4 C8 H8B 108.3 . . ?
C7 C8 H8B 108.3 . . ?
H8A C8 H8B 107.4 . . ?
N4 C9 C10 116.2(3) . . ?
N4 C9 H9A 108.2 . . ?
C10 C9 H9A 108.2 . . ?
N4 C9 H9B 108.2 . . ?
C10 C9 H9B 108.2 . . ?
H9A C9 H9B 107.4 . . ?
C11 C10 C9 116.0(3) . . ?
C11 C10 H10A 108.3 . . ?
C9 C10 H10A 108.3 . . ?
C11 C10 H10B 108.3 . . ?
C9 C10 H10B 108.3 . . ?
H10A C10 H10B 107.4 . . ?
N1 C11 C10 115.5(3) . . ?
N1 C11 H11A 108.4 . . ?
C10 C11 H11A 108.4 . . ?
N1 C11 H11B 108.4 . . ?
C10 C11 H11B 108.4 . . ?
H11A C11 H11B 107.5 . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2' C13' H13D 109.5 . . ?
N2' C13' H13E 109.5 . . ?
H13D C13' H13E 109.5 . . ?
N2' C13' H13F 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 118.0(3) . . ?
C17 C16 S1 121.0(2) . . ?
C21 C16 S1 121.0(2) . . ?
C18 C17 C16 120.9(3) . . ?
C18 C17 H17A 119.6 . . ?
C16 C17 H17A 119.6 . . ?
C19 C18 C17 120.1(3) . . ?
C19 C18 H18A 119.9 . . ?
C17 C18 H18A 119.9 . . ?
C20 C19 C18 119.8(3) . . ?
C20 C19 H19A 120.1 . . ?
C18 C19 H19A 120.1 . . ?
C19 C20 C21 120.2(3) . . ?
C19 C20 H20A 119.9 . . ?
C21 C20 H20A 119.9 . . ?
C20 C21 C16 120.9(3) . . ?
C20 C21 H21A 119.6 . . ?
C16 C21 H21A 119.6 . . ?
N5 Fe2 N7 143.47(9) . . ?
N5 Fe2 N8 90.29(9) . . ?
N7 Fe2 N8 91.21(9) . . ?
N5 Fe2 S2 108.68(7) . . ?
N7 Fe2 S2 106.06(7) . . ?
N8 Fe2 S2 105.33(6) . . ?
N5 Fe2 N6' 92.0(2) . . ?
N7 Fe2 N6' 77.6(2) . . ?
N8 Fe2 N6' 163.9(2) . . ?
S2 Fe2 N6' 89.1(2) . . ?
N5 Fe2 N6 77.94(13) . . ?
N7 Fe2 N6 91.34(13) . . ?
N8 Fe2 N6 163.30(14) . . ?
S2 Fe2 N6 89.79(13) . . ?
N6' Fe2 N6 14.58(18) . . ?
C37 S2 Fe2 122.02(10) . . ?
C33 N5 C32 111.6(3) . . ?
C33 N5 C22 108.4(2) . . ?
C32 N5 C22 104.4(2) . . ?
C33 N5 Fe2 115.26(18) . . ?
C32 N5 Fe2 111.29(18) . . ?
C22 N5 Fe2 105.05(17) . . ?
C34 N6 C24 107.2(4) . . ?
C34 N6 C23 112.0(4) . . ?
C24 N6 C23 108.2(5) . . ?
C34 N6 Fe2 115.7(3) . . ?
C24 N6 Fe2 108.5(3) . . ?
C23 N6 Fe2 105.1(4) . . ?
C24' N6' C25' 109.2(9) . . ?
C24' N6' Fe2 108.7(5) . . ?
C25' N6' Fe2 102.9(7) . . ?
C35 N7 C27 110.0(2) . . ?
C35 N7 C26 109.2(2) . . ?
C27 N7 C26 104.4(2) . . ?
C35 N7 Fe2 117.01(18) . . ?
C27 N7 Fe2 109.20(17) . . ?
C26 N7 Fe2 106.30(16) . . ?
C30 N8 C36 108.2(2) . . ?
C30 N8 C29 106.6(2) . . ?
C36 N8 C29 107.3(2) . . ?
C30 N8 Fe2 107.62(17) . . ?
C36 N8 Fe2 118.95(18) . . ?
C29 N8 Fe2 107.58(17) . . ?
C23 C22 N5 110.1(4) . . ?
C23 C22 C23' 17.1(5) . . ?
N5 C22 C23' 115.5(7) . . ?
C23 C22 H22A 109.6 . . ?
N5 C22 H22A 109.6 . . ?
C23' C22 H22A 119.4 . . ?
C23 C22 H22B 109.6 . . ?
N5 C22 H22B 109.6 . . ?
C23' C22 H22B 92.8 . . ?
H22A C22 H22B 108.1 . . ?
C22 C23 N6 109.0(5) . . ?
C22 C23 H23A 109.9 . . ?
N6 C23 H23A 109.9 . . ?
C22 C23 H23B 109.9 . . ?
N6 C23 H23B 109.9 . . ?
H23A C23 H23B 108.3 . . ?
C24' C23' C22 118.1(8) . . ?
C24' C23' H23H 107.8 . . ?
C22 C23' H23H 107.8 . . ?
C24' C23' H23I 107.8 . . ?
C22 C23' H23I 107.8 . . ?
H23H C23' H23I 107.1 . . ?
C25 C24 N6 113.3(5) . . ?
C25 C24 H24A 108.9 . . ?
N6 C24 H24A 108.9 . . ?
C25 C24 H24B 108.9 . . ?
N6 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
C24 C25 C26 120.8(6) . . ?
C24 C25 H25A 107.1 . . ?
C26 C25 H25A 107.1 . . ?
C24 C25 H25B 107.1 . . ?
C26 C25 H25B 107.1 . . ?
H25A C25 H25B 106.8 . . ?
N6' C24' C23' 113.2(7) . . ?
N6' C24' H24C 108.9 . . ?
C23' C24' H24C 108.9 . . ?
N6' C24' H24D 108.9 . . ?
C23' C24' H24D 108.9 . . ?
H24C C24' H24D 107.7 . . ?
C26 C25' N6' 109.4(10) . . ?
C26 C25' H25C 109.8 . . ?
N6' C25' H25C 109.8 . . ?
C26 C25' H25D 109.8 . . ?
N6' C25' H25D 109.8 . . ?
H25C C25' H25D 108.2 . . ?
C25' C26 N7 112.1(10) . . ?
C25' C26 C25 11.5(10) . . ?
N7 C26 C25 116.4(4) . . ?
C25' C26 H26A 100.8 . . ?
N7 C26 H26A 108.2 . . ?
C25 C26 H26A 108.2 . . ?
C25' C26 H26B 119.4 . . ?
N7 C26 H26B 108.2 . . ?
C25 C26 H26B 108.2 . . ?
H26A C26 H26B 107.3 . . ?
N7 C27 C28 115.7(3) . . ?
N7 C27 H27A 108.4 . . ?
C28 C27 H27A 108.4 . . ?
N7 C27 H27B 108.4 . . ?
C28 C27 H27B 108.4 . . ?
H27A C27 H27B 107.4 . . ?
C27 C28 C29 115.9(3) . . ?
C27 C28 H28A 108.3 . . ?
C29 C28 H28A 108.3 . . ?
C27 C28 H28B 108.3 . . ?
C29 C28 H28B 108.3 . . ?
H28A C28 H28B 107.4 . . ?
N8 C29 C28 115.7(2) . . ?
N8 C29 H29A 108.4 . . ?
C28 C29 H29A 108.4 . . ?
N8 C29 H29B 108.4 . . ?
C28 C29 H29B 108.4 . . ?
H29A C29 H29B 107.4 . . ?
N8 C30 C31 114.9(3) . . ?
N8 C30 H30A 108.5 . . ?
C31 C30 H30A 108.5 . . ?
N8 C30 H30B 108.5 . . ?
C31 C30 H30B 108.5 . . ?
H30A C30 H30B 107.5 . . ?
C30 C31 C32 117.3(3) . . ?
C30 C31 H31A 108.0 . . ?
C32 C31 H31A 108.0 . . ?
C30 C31 H31B 108.0 . . ?
C32 C31 H31B 108.0 . . ?
H31A C31 H31B 107.2 . . ?
N5 C32 C31 113.6(3) . . ?
N5 C32 H32A 108.9 . . ?
C31 C32 H32A 108.9 . . ?
N5 C32 H32B 108.9 . . ?
C31 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
N5 C33 H33A 109.5 . . ?
N5 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N5 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N6 C34 H34A 109.5 . . ?
N6 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N6 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N7 C35 H35A 109.5 . . ?
N7 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N7 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N8 C36 H36A 109.5 . . ?
N8 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N8 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C42 118.8(3) . . ?
C38 C37 S2 120.1(3) . . ?
C42 C37 S2 120.9(3) . . ?
C39 C38 C37 120.9(4) . . ?
C39 C38 H38A 119.5 . . ?
C37 C38 H38A 119.5 . . ?
C40 C39 C38 119.8(4) . . ?
C40 C39 H39A 120.1 . . ?
C38 C39 H39A 120.1 . . ?
C41 C40 C39 120.1(4) . . ?
C41 C40 H40A 119.9 . . ?
C39 C40 H40A 119.9 . . ?
C40 C41 C42 120.4(4) . . ?
C40 C41 H41A 119.8 . . ?
C42 C41 H41A 119.8 . . ?
C37 C42 C41 120.0(4) . . ?
C37 C42 H42A 120.0 . . ?
C41 C42 H42A 120.0 . . ?
C107 B1 C119 107.6(2) . . ?
C107 B1 C101 108.4(2) . . ?
C119 B1 C101 110.4(2) . . ?
C107 B1 C113 110.0(2) . . ?
C119 B1 C113 111.2(2) . . ?
C101 B1 C113 109.2(2) . . ?
C102 C101 C106 114.8(3) . . ?
C102 C101 B1 122.2(2) . . ?
C106 C101 B1 122.8(2) . . ?
C103 C102 C101 122.9(3) . . ?
C103 C102 H10C 118.6 . . ?
C101 C102 H10C 118.6 . . ?
C104 C103 C102 120.5(3) . . ?
C104 C103 H10D 119.7 . . ?
C102 C103 H10D 119.7 . . ?
C103 C104 C105 118.8(3) . . ?
C103 C104 H10E 120.6 . . ?
C105 C104 H10E 120.6 . . ?
C104 C105 C106 120.0(3) . . ?
C104 C105 H10F 120.0 . . ?
C106 C105 H10F 120.0 . . ?
C105 C106 C101 122.9(3) . . ?
C105 C106 H10G 118.5 . . ?
C101 C106 H10G 118.5 . . ?
C112 C107 C108 114.9(2) . . ?
C112 C107 B1 121.7(2) . . ?
C108 C107 B1 123.0(2) . . ?
C109 C108 C107 123.0(3) . . ?
C109 C108 H10H 118.5 . . ?
C107 C108 H10H 118.5 . . ?
C110 C109 C108 120.0(3) . . ?
C110 C109 H10I 120.0 . . ?
C108 C109 H10I 120.0 . . ?
C109 C110 C111 119.0(3) . . ?
C109 C110 H11C 120.5 . . ?
C111 C110 H11C 120.5 . . ?
C112 C111 C110 120.0(3) . . ?
C112 C111 H11D 120.0 . . ?
C110 C111 H11D 120.0 . . ?
C111 C112 C107 123.1(2) . . ?
C111 C112 H11E 118.4 . . ?
C107 C112 H11E 118.4 . . ?
C114 C113 C118 114.5(2) . . ?
C114 C113 B1 120.2(2) . . ?
C118 C113 B1 125.3(2) . . ?
C115 C114 C113 123.4(2) . . ?
C115 C114 H11F 118.3 . . ?
C113 C114 H11F 118.3 . . ?
C116 C115 C114 119.9(3) . . ?
C116 C115 H11G 120.1 . . ?
C114 C115 H11G 120.1 . . ?
C117 C116 C115 118.7(3) . . ?
C117 C116 H11H 120.6 . . ?
C115 C116 H11H 120.6 . . ?
C116 C117 C118 120.5(3) . . ?
C116 C117 H11I 119.7 . . ?
C118 C117 H11I 119.7 . . ?
C117 C118 C113 123.0(3) . . ?
C117 C118 H11J 118.5 . . ?
C113 C118 H11J 118.5 . . ?
C120 C119 C124 114.6(3) . . ?
C120 C119 B1 123.8(2) . . ?
C124 C119 B1 121.6(2) . . ?
C121 C120 C119 122.9(3) . . ?
C121 C120 H12G 118.6 . . ?
C119 C120 H12G 118.6 . . ?
C122 C121 C120 120.3(3) . . ?
C122 C121 H12H 119.9 . . ?
C120 C121 H12H 119.9 . . ?
C121 C122 C123 118.7(3) . . ?
C121 C122 H12I 120.7 . . ?
C123 C122 H12I 120.7 . . ?
C122 C123 C124 120.3(3) . . ?
C122 C123 H12J 119.8 . . ?
C124 C123 H12J 119.8 . . ?
C123 C124 C119 123.2(3) . . ?
C123 C124 H12K 118.4 . . ?
C119 C124 H12K 118.4 . . ?
C219 B2 C213 108.9(2) . . ?
C219 B2 C201 110.1(2) . . ?
C213 B2 C201 107.79(19) . . ?
C219 B2 C207 109.9(2) . . ?
C213 B2 C207 109.8(2) . . ?
C201 B2 C207 110.3(2) . . ?
C202 C201 C206 114.7(2) . . ?
C202 C201 B2 123.2(2) . . ?
C206 C201 B2 122.0(2) . . ?
C203 C202 C201 122.8(3) . . ?
C203 C202 H20B 118.6 . . ?
C201 C202 H20B 118.6 . . ?
C204 C203 C202 120.5(3) . . ?
C204 C203 H20C 119.7 . . ?
C202 C203 H20C 119.7 . . ?
C203 C204 C205 118.3(3) . . ?
C203 C204 H20D 120.9 . . ?
C205 C204 H20D 120.9 . . ?
C206 C205 C204 120.5(3) . . ?
C206 C205 H20E 119.8 . . ?
C204 C205 H20E 119.8 . . ?
C205 C206 C201 123.2(3) . . ?
C205 C206 H20F 118.4 . . ?
C201 C206 H20F 118.4 . . ?
C212 C207 C208 114.1(2) . . ?
C212 C207 B2 121.3(2) . . ?
C208 C207 B2 124.6(2) . . ?
C209 C208 C207 123.3(2) . . ?
C209 C208 H20G 118.3 . . ?
C207 C208 H20G 118.3 . . ?
C210 C209 C208 120.4(2) . . ?
C210 C209 H20H 119.8 . . ?
C208 C209 H20H 119.8 . . ?
C209 C210 C211 118.7(2) . . ?
C209 C210 H21B 120.7 . . ?
C211 C210 H21B 120.7 . . ?
C210 C211 C212 119.9(3) . . ?
C210 C211 H21C 120.1 . . ?
C212 C211 H21C 120.1 . . ?
C211 C212 C207 123.6(2) . . ?
C211 C212 H21D 118.2 . . ?
C207 C212 H21D 118.2 . . ?
C214 C213 C218 114.9(2) . . ?
C214 C213 B2 124.2(2) . . ?
C218 C213 B2 120.8(2) . . ?
C215 C214 C213 122.9(2) . . ?
C215 C214 H21E 118.6 . . ?
C213 C214 H21E 118.6 . . ?
C216 C215 C214 120.4(2) . . ?
C216 C215 H21F 119.8 . . ?
C214 C215 H21F 119.8 . . ?
C215 C216 C217 118.8(2) . . ?
C215 C216 H21G 120.6 . . ?
C217 C216 H21G 120.6 . . ?
C216 C217 C218 120.2(2) . . ?
C216 C217 H21I 119.9 . . ?
C218 C217 H21I 119.9 . . ?
C217 C218 C213 122.9(2) . . ?
C217 C218 H21J 118.5 . . ?
C213 C218 H21J 118.5 . . ?
C220 C219 C224 114.8(2) . . ?
C220 C219 B2 123.5(2) . . ?
C224 C219 B2 121.7(2) . . ?
C221 C220 C219 122.8(3) . . ?
C221 C220 H22C 118.6 . . ?
C219 C220 H22C 118.6 . . ?
C222 C221 C220 120.3(3) . . ?
C222 C221 H22D 119.9 . . ?
C220 C221 H22D 119.9 . . ?
C221 C222 C223 119.1(3) . . ?
C221 C222 H22E 120.4 . . ?
C223 C222 H22E 120.4 . . ?
C222 C223 C224 120.1(3) . . ?
C222 C223 H22F 120.0 . . ?
C224 C223 H22F 120.0 . . ?
C223 C224 C219 122.9(3) . . ?
C223 C224 H22G 118.5 . . ?
C219 C224 H22G 118.5 . . ?
Cl2 C1S Cl1 118.6(15) . . ?
Cl2 C1S H1SA 107.7 . . ?
Cl1 C1S H1SA 107.7 . . ?
Cl2 C1S H1SB 107.7 . . ?
Cl1 C1S H1SB 107.7 . . ?
H1SA C1S H1SB 107.1 . . ?
Cl1' C1T Cl2 105.5(13) . . ?
Cl1' C1T H1TA 110.6 . . ?
Cl2 C1T H1TA 110.6 . . ?
Cl1' C1T H1TB 110.6 . . ?
Cl2 C1T H1TB 110.6 . . ?
H1TA C1T H1TB 108.8 . . ?
C1S Cl2 C1T 4.3(18) . . ?
Cl3 C2S Cl4 111.08(18) . . ?
Cl3 C2S H2SA 109.4 . . ?
Cl4 C2S H2SA 109.4 . . ?
Cl3 C2S H2SB 109.4 . . ?
Cl4 C2S H2SB 109.4 . . ?
H2SA C2S H2SB 108.0 . . ?
Cl5 C3S Cl6 111.67(18) . . ?
Cl5 C3S H3SA 109.3 . . ?
Cl6 C3S H3SA 109.3 . . ?
Cl5 C3S H3SB 109.3 . . ?
Cl6 C3S H3SB 109.3 . . ?
H3SA C3S H3SB 107.9 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.185(2) . ?
Fe1 N3 2.217(2) . ?
Fe1 N4 2.267(2) . ?
Fe1 N2 2.340(5) . ?
Fe1 S1 2.3540(8) . ?
Fe1 N2' 2.386(16) . ?
S1 C16 1.772(3) . ?
N1 C12 1.480(4) . ?
N1 C1 1.488(4) . ?
N1 C11 1.512(4) . ?
N2 C3 1.475(6) . ?
N2 C13 1.487(7) . ?
N2 C2 1.585(6) . ?
N2' C13' 1.34(4) . ?
N2' C3' 1.51(2) . ?
N2' C4' 1.56(4) . ?
N3 C6 1.483(4) . ?
N3 C14 1.484(4) . ?
N3 C5 1.497(4) . ?
N4 C9 1.481(4) . ?
N4 C8 1.483(4) . ?
N4 C15 1.485(4) . ?
C1 C2 1.485(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.514(9) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.531(8) . ?
C4 H4A 0.9900 . ?
C4 H4I 0.9900 . ?
C3' H3K 0.9900 . ?
C3' H3L 0.9900 . ?
C4' C5 1.47(4) . ?
C4' H4J 0.9900 . ?
C4' H4K 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.529(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.510(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.533(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.514(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13' H13D 0.9800 . ?
C13' H13E 0.9800 . ?
C13' H13F 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.393(4) . ?
C16 C21 1.398(4) . ?
C17 C18 1.386(4) . ?
C17 H17A 0.9500 . ?
C18 C19 1.386(5) . ?
C18 H18A 0.9500 . ?
C19 C20 1.376(5) . ?
C19 H19A 0.9500 . ?
C20 C21 1.388(4) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
Fe2 N5 2.157(2) . ?
Fe2 N7 2.177(2) . ?
Fe2 N8 2.247(2) . ?
Fe2 S2 2.3459(7) . ?
Fe2 N6' 2.370(8) . ?
Fe2 N6 2.406(5) . ?
S2 C37 1.774(3) . ?
N5 C33 1.471(4) . ?
N5 C32 1.476(4) . ?
N5 C22 1.518(4) . ?
N6 C34 1.476(6) . ?
N6 C24 1.491(7) . ?
N6 C23 1.492(8) . ?
N6' C24' 1.486(10) . ?
N6' C25' 1.68(2) . ?
N7 C35 1.480(4) . ?
N7 C27 1.497(4) . ?
N7 C26 1.501(4) . ?
N8 C30 1.475(4) . ?
N8 C36 1.483(4) . ?
N8 C29 1.491(4) . ?
C22 C23 1.455(10) . ?
C22 C23' 1.598(15) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23' C24' 1.495(16) . ?
C23' H23H 0.9900 . ?
C23' H23I 0.9900 . ?
C24 C25 1.471(10) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.575(8) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C24' H24C 0.9900 . ?
C24' H24D 0.9900 . ?
C25' C26 1.305(18) . ?
C25' H25C 0.9900 . ?
C25' H25D 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.513(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.522(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.515(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.535(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.394(5) . ?
C37 C42 1.395(5) . ?
C38 C39 1.392(5) . ?
C38 H38A 0.9500 . ?
C39 C40 1.389(8) . ?
C39 H39A 0.9500 . ?
C40 C41 1.371(8) . ?
C40 H40A 0.9500 . ?
C41 C42 1.409(5) . ?
C41 H41A 0.9500 . ?
C42 H42A 0.9500 . ?
B1 C107 1.643(4) . ?
B1 C119 1.649(4) . ?
B1 C101 1.652(4) . ?
B1 C113 1.655(4) . ?
C101 C102 1.399(4) . ?
C101 C106 1.406(4) . ?
C102 C103 1.390(4) . ?
C102 H10C 0.9500 . ?
C103 C104 1.381(5) . ?
C103 H10D 0.9500 . ?
C104 C105 1.381(5) . ?
C104 H10E 0.9500 . ?
C105 C106 1.395(4) . ?
C105 H10F 0.9500 . ?
C106 H10G 0.9500 . ?
C107 C112 1.400(4) . ?
C107 C108 1.402(4) . ?
C108 C109 1.392(4) . ?
C108 H10H 0.9500 . ?
C109 C110 1.382(4) . ?
C109 H10I 0.9500 . ?
C110 C111 1.389(4) . ?
C110 H11C 0.9500 . ?
C111 C112 1.387(4) . ?
C111 H11D 0.9500 . ?
C112 H11E 0.9500 . ?
C113 C114 1.405(4) . ?
C113 C118 1.405(3) . ?
C114 C115 1.395(4) . ?
C114 H11F 0.9500 . ?
C115 C116 1.386(4) . ?
C115 H11G 0.9500 . ?
C116 C117 1.383(4) . ?
C116 H11H 0.9500 . ?
C117 C118 1.391(4) . ?
C117 H11I 0.9500 . ?
C118 H11J 0.9500 . ?
C119 C120 1.400(4) . ?
C119 C124 1.401(4) . ?
C120 C121 1.399(4) . ?
C120 H12G 0.9500 . ?
C121 C122 1.379(5) . ?
C121 H12H 0.9500 . ?
C122 C123 1.383(5) . ?
C122 H12I 0.9500 . ?
C123 C124 1.390(4) . ?
C123 H12J 0.9500 . ?
C124 H12K 0.9500 . ?
B2 C219 1.644(4) . ?
B2 C213 1.651(4) . ?
B2 C201 1.656(4) . ?
B2 C207 1.658(4) . ?
C201 C202 1.400(4) . ?
C201 C206 1.404(4) . ?
C202 C203 1.400(4) . ?
C202 H20B 0.9500 . ?
C203 C204 1.380(4) . ?
C203 H20C 0.9500 . ?
C204 C205 1.389(4) . ?
C204 H20D 0.9500 . ?
C205 C206 1.386(4) . ?
C205 H20E 0.9500 . ?
C206 H20F 0.9500 . ?
C207 C212 1.402(4) . ?
C207 C208 1.407(3) . ?
C208 C209 1.393(4) . ?
C208 H20G 0.9500 . ?
C209 C210 1.377(4) . ?
C209 H20H 0.9500 . ?
C210 C211 1.391(4) . ?
C210 H21B 0.9500 . ?
C211 C212 1.394(4) . ?
C211 H21C 0.9500 . ?
C212 H21D 0.9500 . ?
C213 C214 1.407(4) . ?
C213 C218 1.409(3) . ?
C214 C215 1.392(4) . ?
C214 H21E 0.9500 . ?
C215 C216 1.388(4) . ?
C215 H21F 0.9500 . ?
C216 C217 1.389(4) . ?
C216 H21G 0.9500 . ?
C217 C218 1.393(4) . ?
C217 H21I 0.9500 . ?
C218 H21J 0.9500 . ?
C219 C220 1.403(4) . ?
C219 C224 1.414(4) . ?
C220 C221 1.393(4) . ?
C220 H22C 0.9500 . ?
C221 C222 1.381(5) . ?
C221 H22D 0.9500 . ?
C222 C223 1.385(5) . ?
C222 H22E 0.9500 . ?
C223 C224 1.388(4) . ?
C223 H22F 0.9500 . ?
C224 H22G 0.9500 . ?
C1S Cl2 1.66(3) . ?
C1S Cl1 1.68(3) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C1T Cl1' 1.82(3) . ?
C1T Cl2 1.85(3) . ?
C1T H1TA 0.9900 . ?
C1T H1TB 0.9900 . ?
C2S Cl3 1.758(3) . ?
C2S Cl4 1.762(3) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S Cl5 1.764(4) . ?
C3S Cl6 1.767(4) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Fe1 S1 C16 80.43(13) . . . . ?
N3 Fe1 S1 C16 -100.15(13) . . . . ?
N4 Fe1 S1 C16 169.10(13) . . . . ?
N2 Fe1 S1 C16 -4.55(17) . . . . ?
N2' Fe1 S1 C16 -19.9(4) . . . . ?
N3 Fe1 N1 C12 -15.4(3) . . . . ?
N4 Fe1 N1 C12 73.4(2) . . . . ?
N2 Fe1 N1 C12 -93.1(2) . . . . ?
S1 Fe1 N1 C12 163.7(2) . . . . ?
N2' Fe1 N1 C12 -90.2(5) . . . . ?
N3 Fe1 N1 C1 105.8(2) . . . . ?
N4 Fe1 N1 C1 -165.4(2) . . . . ?
N2 Fe1 N1 C1 28.0(2) . . . . ?
S1 Fe1 N1 C1 -75.2(2) . . . . ?
N2' Fe1 N1 C1 31.0(5) . . . . ?
N3 Fe1 N1 C11 -141.6(2) . . . . ?
N4 Fe1 N1 C11 -52.8(2) . . . . ?
N2 Fe1 N1 C11 140.6(2) . . . . ?
S1 Fe1 N1 C11 37.5(2) . . . . ?
N2' Fe1 N1 C11 143.6(5) . . . . ?
N1 Fe1 N2 C3 116.3(3) . . . . ?
N3 Fe1 N2 C3 -28.2(3) . . . . ?
N4 Fe1 N2 C3 66.5(6) . . . . ?
S1 Fe1 N2 C3 -134.8(3) . . . . ?
N2' Fe1 N2 C3 -52(2) . . . . ?
N1 Fe1 N2 C13 -119.0(5) . . . . ?
N3 Fe1 N2 C13 96.6(4) . . . . ?
N4 Fe1 N2 C13 -168.7(4) . . . . ?
S1 Fe1 N2 C13 -10.1(5) . . . . ?
N2' Fe1 N2 C13 73(2) . . . . ?
N1 Fe1 N2 C2 2.7(3) . . . . ?
N3 Fe1 N2 C2 -141.8(3) . . . . ?
N4 Fe1 N2 C2 -47.1(6) . . . . ?
S1 Fe1 N2 C2 111.6(3) . . . . ?
N2' Fe1 N2 C2 -166(2) . . . . ?
N1 Fe1 N2' C13' -95(3) . . . . ?
N3 Fe1 N2' C13' 121(3) . . . . ?
N4 Fe1 N2' C13' 165(2) . . . . ?
N2 Fe1 N2' C13' -84(3) . . . . ?
S1 Fe1 N2' C13' 18(3) . . . . ?
N1 Fe1 N2' C3' 33.6(11) . . . . ?
N3 Fe1 N2' C3' -110.3(11) . . . . ?
N4 Fe1 N2' C3' -66.5(18) . . . . ?
N2 Fe1 N2' C3' 45.0(16) . . . . ?
S1 Fe1 N2' C3' 146.3(10) . . . . ?
N1 Fe1 N2' C4' 137.8(16) . . . . ?
N3 Fe1 N2' C4' -6.1(15) . . . . ?
N4 Fe1 N2' C4' 38(2) . . . . ?
N2 Fe1 N2' C4' 149(3) . . . . ?
S1 Fe1 N2' C4' -109.5(16) . . . . ?
N1 Fe1 N3 C6 138.94(18) . . . . ?
N4 Fe1 N3 C6 50.81(18) . . . . ?
N2 Fe1 N3 C6 -146.9(2) . . . . ?
S1 Fe1 N3 C6 -40.15(18) . . . . ?
N2' Fe1 N3 C6 -140.6(5) . . . . ?
N1 Fe1 N3 C14 12.6(3) . . . . ?
N4 Fe1 N3 C14 -75.5(2) . . . . ?
N2 Fe1 N3 C14 86.8(2) . . . . ?
S1 Fe1 N3 C14 -166.5(2) . . . . ?
N2' Fe1 N3 C14 93.0(5) . . . . ?
N1 Fe1 N3 C5 -109.5(2) . . . . ?
N4 Fe1 N3 C5 162.35(18) . . . . ?
N2 Fe1 N3 C5 -35.3(2) . . . . ?
S1 Fe1 N3 C5 71.39(17) . . . . ?
N2' Fe1 N3 C5 -29.1(5) . . . . ?
N1 Fe1 N4 C9 51.5(2) . . . . ?
N3 Fe1 N4 C9 -165.01(19) . . . . ?
N2 Fe1 N4 C9 100.2(5) . . . . ?
S1 Fe1 N4 C9 -59.30(18) . . . . ?
N2' Fe1 N4 C9 152.6(13) . . . . ?
N1 Fe1 N4 C8 167.78(19) . . . . ?
N3 Fe1 N4 C8 -48.73(19) . . . . ?
N2 Fe1 N4 C8 -143.5(4) . . . . ?
S1 Fe1 N4 C8 56.98(18) . . . . ?
N2' Fe1 N4 C8 -91.2(13) . . . . ?
N1 Fe1 N4 C15 -70.9(2) . . . . ?
N3 Fe1 N4 C15 72.6(2) . . . . ?
N2 Fe1 N4 C15 -22.2(5) . . . . ?
S1 Fe1 N4 C15 178.3(2) . . . . ?
N2' Fe1 N4 C15 30.2(13) . . . . ?
C12 N1 C1 C2 67.4(4) . . . . ?
C11 N1 C1 C2 -175.6(3) . . . . ?
Fe1 N1 C1 C2 -60.2(3) . . . . ?
N1 C1 C2 N2 64.7(4) . . . . ?
C3 N2 C2 C1 -146.6(3) . . . . ?
C13 N2 C2 C1 96.6(5) . . . . ?
Fe1 N2 C2 C1 -33.3(3) . . . . ?
C13 N2 C3 C4 -60.5(5) . . . . ?
C2 N2 C3 C4 -176.7(4) . . . . ?
Fe1 N2 C3 C4 71.3(4) . . . . ?
N2 C3 C4 C5 -45.0(6) . . . . ?
C13' N2' C4' C5 -90(3) . . . . ?
C3' N2' C4' C5 146.7(16) . . . . ?
Fe1 N2' C4' C5 42(2) . . . . ?
N2' C4' C5 N3 -74(2) . . . . ?
N2' C4' C5 C4 153(7) . . . . ?
C6 N3 C5 C4' 178.3(15) . . . . ?
C14 N3 C5 C4' -65.7(15) . . . . ?
Fe1 N3 C5 C4' 65.1(15) . . . . ?
C6 N3 C5 C4 -168.9(4) . . . . ?
C14 N3 C5 C4 -52.8(5) . . . . ?
Fe1 N3 C5 C4 78.0(4) . . . . ?
C3 C4 C5 C4' 6(6) . . . . ?
C3 C4 C5 N3 -44.5(6) . . . . ?
C14 N3 C6 C7 67.1(3) . . . . ?
C5 N3 C6 C7 -176.9(3) . . . . ?
Fe1 N3 C6 C7 -66.8(3) . . . . ?
N3 C6 C7 C8 72.0(3) . . . . ?
C9 N4 C8 C7 179.9(2) . . . . ?
C15 N4 C8 C7 -64.8(3) . . . . ?
Fe1 N4 C8 C7 61.0(3) . . . . ?
C6 C7 C8 N4 -68.4(3) . . . . ?
C8 N4 C9 C10 179.9(2) . . . . ?
C15 N4 C9 C10 64.7(3) . . . . ?
Fe1 N4 C9 C10 -61.9(3) . . . . ?
N4 C9 C10 C11 64.8(4) . . . . ?
C12 N1 C11 C10 -64.6(3) . . . . ?
C1 N1 C11 C10 178.3(3) . . . . ?
Fe1 N1 C11 C10 67.1(3) . . . . ?
C9 C10 C11 N1 -66.8(4) . . . . ?
Fe1 S1 C16 C17 -84.5(2) . . . . ?
Fe1 S1 C16 C21 95.4(2) . . . . ?
C21 C16 C17 C18 -3.0(4) . . . . ?
S1 C16 C17 C18 177.0(2) . . . . ?
C16 C17 C18 C19 0.7(5) . . . . ?
C17 C18 C19 C20 1.2(5) . . . . ?
C18 C19 C20 C21 -0.7(5) . . . . ?
C19 C20 C21 C16 -1.7(5) . . . . ?
C17 C16 C21 C20 3.5(4) . . . . ?
S1 C16 C21 C20 -176.5(2) . . . . ?
N5 Fe2 S2 C37 -94.80(15) . . . . ?
N7 Fe2 S2 C37 96.67(15) . . . . ?
N8 Fe2 S2 C37 0.83(16) . . . . ?
N6' Fe2 S2 C37 173.4(2) . . . . ?
N6 Fe2 S2 C37 -171.99(18) . . . . ?
N7 Fe2 N5 C33 -16.2(3) . . . . ?
N8 Fe2 N5 C33 76.3(2) . . . . ?
S2 Fe2 N5 C33 -177.4(2) . . . . ?
N6' Fe2 N5 C33 -87.8(3) . . . . ?
N6 Fe2 N5 C33 -91.8(2) . . . . ?
N7 Fe2 N5 C32 -144.5(2) . . . . ?
N8 Fe2 N5 C32 -52.1(2) . . . . ?
S2 Fe2 N5 C32 54.2(2) . . . . ?
N6' Fe2 N5 C32 143.9(3) . . . . ?
N6 Fe2 N5 C32 139.8(2) . . . . ?
N7 Fe2 N5 C22 103.0(2) . . . . ?
N8 Fe2 N5 C22 -164.57(18) . . . . ?
S2 Fe2 N5 C22 -58.26(18) . . . . ?
N6' Fe2 N5 C22 31.4(3) . . . . ?
N6 Fe2 N5 C22 27.4(2) . . . . ?
N5 Fe2 N6 C34 -122.0(3) . . . . ?
N7 Fe2 N6 C34 93.3(3) . . . . ?
N8 Fe2 N6 C34 -168.0(3) . . . . ?
S2 Fe2 N6 C34 -12.8(3) . . . . ?
N6' Fe2 N6 C34 74.2(12) . . . . ?
N5 Fe2 N6 C24 117.6(3) . . . . ?
N7 Fe2 N6 C24 -27.2(3) . . . . ?
N8 Fe2 N6 C24 71.5(6) . . . . ?
S2 Fe2 N6 C24 -133.2(3) . . . . ?
N6' Fe2 N6 C24 -46.2(11) . . . . ?
N5 Fe2 N6 C23 2.1(4) . . . . ?
N7 Fe2 N6 C23 -142.7(4) . . . . ?
N8 Fe2 N6 C23 -44.0(7) . . . . ?
S2 Fe2 N6 C23 111.2(4) . . . . ?
N6' Fe2 N6 C23 -161.7(14) . . . . ?
N5 Fe2 N6' C24' 31.7(5) . . . . ?
N7 Fe2 N6' C24' -113.0(5) . . . . ?
N8 Fe2 N6' C24' -66.1(10) . . . . ?
S2 Fe2 N6' C24' 140.4(5) . . . . ?
N6 Fe2 N6' C24' 47.5(10) . . . . ?
N5 Fe2 N6' C25' 147.4(8) . . . . ?
N7 Fe2 N6' C25' 2.8(8) . . . . ?
N8 Fe2 N6' C25' 49.6(12) . . . . ?
S2 Fe2 N6' C25' -103.9(8) . . . . ?
N6 Fe2 N6' C25' 163.3(17) . . . . ?
N5 Fe2 N7 C35 17.0(3) . . . . ?
N8 Fe2 N7 C35 -75.1(2) . . . . ?
S2 Fe2 N7 C35 178.53(17) . . . . ?
N6' Fe2 N7 C35 93.2(3) . . . . ?
N6 Fe2 N7 C35 88.4(2) . . . . ?
N5 Fe2 N7 C27 142.64(18) . . . . ?
N8 Fe2 N7 C27 50.53(19) . . . . ?
S2 Fe2 N7 C27 -55.81(19) . . . . ?
N6' Fe2 N7 C27 -141.2(3) . . . . ?
N6 Fe2 N7 C27 -146.0(2) . . . . ?
N5 Fe2 N7 C26 -105.3(2) . . . . ?
N8 Fe2 N7 C26 162.60(17) . . . . ?
S2 Fe2 N7 C26 56.26(17) . . . . ?
N6' Fe2 N7 C26 -29.1(3) . . . . ?
N6 Fe2 N7 C26 -33.9(2) . . . . ?
N5 Fe2 N8 C30 51.50(19) . . . . ?
N7 Fe2 N8 C30 -165.00(19) . . . . ?
S2 Fe2 N8 C30 -57.98(19) . . . . ?
N6' Fe2 N8 C30 149.6(8) . . . . ?
N6 Fe2 N8 C30 96.3(5) . . . . ?
N5 Fe2 N8 C36 -71.9(2) . . . . ?
N7 Fe2 N8 C36 71.6(2) . . . . ?
S2 Fe2 N8 C36 178.65(19) . . . . ?
N6' Fe2 N8 C36 26.2(8) . . . . ?
N6 Fe2 N8 C36 -27.1(5) . . . . ?
N5 Fe2 N8 C29 166.05(19) . . . . ?
N7 Fe2 N8 C29 -50.45(19) . . . . ?
S2 Fe2 N8 C29 56.57(19) . . . . ?
N6' Fe2 N8 C29 -95.9(8) . . . . ?
N6 Fe2 N8 C29 -149.2(4) . . . . ?
C33 N5 C22 C23 65.2(4) . . . . ?
C32 N5 C22 C23 -175.7(3) . . . . ?
Fe2 N5 C22 C23 -58.5(3) . . . . ?
C33 N5 C22 C23' 47.6(6) . . . . ?
C32 N5 C22 C23' 166.7(6) . . . . ?
Fe2 N5 C22 C23' -76.1(6) . . . . ?
N5 C22 C23 N6 63.1(5) . . . . ?
C23' C22 C23 N6 175(3) . . . . ?
C34 N6 C23 C22 93.1(5) . . . . ?
C24 N6 C23 C22 -149.0(5) . . . . ?
Fe2 N6 C23 C22 -33.2(5) . . . . ?
C23 C22 C23' C24' -26.1(19) . . . . ?
N5 C22 C23' C24' 49.4(13) . . . . ?
C34 N6 C24 C25 -59.5(6) . . . . ?
C23 N6 C24 C25 179.5(6) . . . . ?
Fe2 N6 C24 C25 66.1(5) . . . . ?
N6 C24 C25 C26 -41.5(8) . . . . ?
C25' N6' C24' C23' -179.3(11) . . . . ?
Fe2 N6' C24' C23' -67.7(9) . . . . ?
C22 C23' C24' N6' 36.0(15) . . . . ?
C24' N6' C25' C26 144.0(12) . . . . ?
Fe2 N6' C25' C26 28.7(15) . . . . ?
N6' C25' C26 N7 -60.2(14) . . . . ?
N6' C25' C26 C25 -174(8) . . . . ?
C35 N7 C26 C25' -65.5(10) . . . . ?
C27 N7 C26 C25' 177.0(9) . . . . ?
Fe2 N7 C26 C25' 61.6(10) . . . . ?
C35 N7 C26 C25 -53.7(4) . . . . ?
C27 N7 C26 C25 -171.3(4) . . . . ?
Fe2 N7 C26 C25 73.4(4) . . . . ?
C24 C25 C26 C25' 29(6) . . . . ?
C24 C25 C26 N7 -41.8(8) . . . . ?
C35 N7 C27 C28 65.6(3) . . . . ?
C26 N7 C27 C28 -177.3(3) . . . . ?
Fe2 N7 C27 C28 -64.0(3) . . . . ?
N7 C27 C28 C29 68.7(4) . . . . ?
C30 N8 C29 C28 178.7(3) . . . . ?
C36 N8 C29 C28 -65.6(3) . . . . ?
Fe2 N8 C29 C28 63.5(3) . . . . ?
C27 C28 C29 N8 -69.5(4) . . . . ?
C36 N8 C30 C31 65.5(3) . . . . ?
C29 N8 C30 C31 -179.4(3) . . . . ?
Fe2 N8 C30 C31 -64.2(3) . . . . ?
N8 C30 C31 C32 69.7(4) . . . . ?
C33 N5 C32 C31 -67.2(3) . . . . ?
C22 N5 C32 C31 176.0(3) . . . . ?
Fe2 N5 C32 C31 63.1(3) . . . . ?
C30 C31 C32 N5 -66.8(4) . . . . ?
Fe2 S2 C37 C38 -94.8(3) . . . . ?
Fe2 S2 C37 C42 90.8(3) . . . . ?
C42 C37 C38 C39 1.1(5) . . . . ?
S2 C37 C38 C39 -173.5(3) . . . . ?
C37 C38 C39 C40 0.3(6) . . . . ?
C38 C39 C40 C41 -1.4(6) . . . . ?
C39 C40 C41 C42 1.1(6) . . . . ?
C38 C37 C42 C41 -1.4(5) . . . . ?
S2 C37 C42 C41 173.1(3) . . . . ?
C40 C41 C42 C37 0.3(5) . . . . ?
C107 B1 C101 C102 -88.8(3) . . . . ?
C119 B1 C101 C102 28.8(3) . . . . ?
C113 B1 C101 C102 151.3(2) . . . . ?
C107 B1 C101 C106 86.1(3) . . . . ?
C119 B1 C101 C106 -156.3(2) . . . . ?
C113 B1 C101 C106 -33.8(3) . . . . ?
C106 C101 C102 C103 -0.3(4) . . . . ?
B1 C101 C102 C103 175.0(3) . . . . ?
C101 C102 C103 C104 -0.4(4) . . . . ?
C102 C103 C104 C105 0.7(4) . . . . ?
C103 C104 C105 C106 -0.4(4) . . . . ?
C104 C105 C106 C101 -0.3(4) . . . . ?
C102 C101 C106 C105 0.6(4) . . . . ?
B1 C101 C106 C105 -174.6(2) . . . . ?
C119 B1 C107 C112 85.4(3) . . . . ?
C101 B1 C107 C112 -155.2(2) . . . . ?
C113 B1 C107 C112 -35.8(3) . . . . ?
C119 B1 C107 C108 -87.4(3) . . . . ?
C101 B1 C107 C108 32.0(3) . . . . ?
C113 B1 C107 C108 151.4(2) . . . . ?
C112 C107 C108 C109 -0.5(4) . . . . ?
B1 C107 C108 C109 172.7(3) . . . . ?
C107 C108 C109 C110 0.4(4) . . . . ?
C108 C109 C110 C111 0.0(4) . . . . ?
C109 C110 C111 C112 -0.3(4) . . . . ?
C110 C111 C112 C107 0.2(4) . . . . ?
C108 C107 C112 C111 0.2(4) . . . . ?
B1 C107 C112 C111 -173.1(3) . . . . ?
C107 B1 C113 C114 -40.9(3) . . . . ?
C119 B1 C113 C114 -160.0(2) . . . . ?
C101 B1 C113 C114 77.9(3) . . . . ?
C107 B1 C113 C118 141.6(3) . . . . ?
C119 B1 C113 C118 22.6(4) . . . . ?
C101 B1 C113 C118 -99.5(3) . . . . ?
C118 C113 C114 C115 0.9(4) . . . . ?
B1 C113 C114 C115 -176.8(2) . . . . ?
C113 C114 C115 C116 -0.6(4) . . . . ?
C114 C115 C116 C117 0.3(4) . . . . ?
C115 C116 C117 C118 -0.4(4) . . . . ?
C116 C117 C118 C113 0.7(4) . . . . ?
C114 C113 C118 C117 -1.0(4) . . . . ?
B1 C113 C118 C117 176.6(3) . . . . ?
C107 B1 C119 C120 -7.7(3) . . . . ?
C101 B1 C119 C120 -125.8(3) . . . . ?
C113 B1 C119 C120 112.8(3) . . . . ?
C107 B1 C119 C124 172.8(2) . . . . ?
C101 B1 C119 C124 54.7(3) . . . . ?
C113 B1 C119 C124 -66.7(3) . . . . ?
C124 C119 C120 C121 1.1(4) . . . . ?
B1 C119 C120 C121 -178.4(3) . . . . ?
C119 C120 C121 C122 1.5(5) . . . . ?
C120 C121 C122 C123 -2.5(5) . . . . ?
C121 C122 C123 C124 0.9(5) . . . . ?
C122 C123 C124 C119 1.8(5) . . . . ?
C120 C119 C124 C123 -2.8(4) . . . . ?
B1 C119 C124 C123 176.8(3) . . . . ?
C219 B2 C201 C202 -12.4(3) . . . . ?
C213 B2 C201 C202 106.3(3) . . . . ?
C207 B2 C201 C202 -133.9(2) . . . . ?
C219 B2 C201 C206 170.5(2) . . . . ?
C213 B2 C201 C206 -70.8(3) . . . . ?
C207 B2 C201 C206 49.0(3) . . . . ?
C206 C201 C202 C203 -0.7(4) . . . . ?
B2 C201 C202 C203 -178.0(2) . . . . ?
C201 C202 C203 C204 0.5(4) . . . . ?
C202 C203 C204 C205 0.4(4) . . . . ?
C203 C204 C205 C206 -1.1(4) . . . . ?
C204 C205 C206 C201 0.8(4) . . . . ?
C202 C201 C206 C205 0.0(4) . . . . ?
B2 C201 C206 C205 177.4(2) . . . . ?
C219 B2 C207 C212 163.5(2) . . . . ?
C213 B2 C207 C212 43.8(3) . . . . ?
C201 B2 C207 C212 -74.9(3) . . . . ?
C219 B2 C207 C208 -14.8(3) . . . . ?
C213 B2 C207 C208 -134.6(2) . . . . ?
C201 B2 C207 C208 106.8(3) . . . . ?
C212 C207 C208 C209 -0.6(4) . . . . ?
B2 C207 C208 C209 177.9(2) . . . . ?
C207 C208 C209 C210 0.1(4) . . . . ?
C208 C209 C210 C211 0.4(4) . . . . ?
C209 C210 C211 C212 -0.5(4) . . . . ?
C210 C211 C212 C207 0.0(4) . . . . ?
C208 C207 C212 C211 0.5(4) . . . . ?
B2 C207 C212 C211 -178.0(2) . . . . ?
C219 B2 C213 C214 -95.3(3) . . . . ?
C201 B2 C213 C214 145.2(2) . . . . ?
C207 B2 C213 C214 25.1(3) . . . . ?
C219 B2 C213 C218 80.4(3) . . . . ?
C201 B2 C213 C218 -39.1(3) . . . . ?
C207 B2 C213 C218 -159.2(2) . . . . ?
C218 C213 C214 C215 0.3(4) . . . . ?
B2 C213 C214 C215 176.2(2) . . . . ?
C213 C214 C215 C216 -0.6(4) . . . . ?
C214 C215 C216 C217 0.3(4) . . . . ?
C215 C216 C217 C218 0.4(4) . . . . ?
C216 C217 C218 C213 -0.8(4) . . . . ?
C214 C213 C218 C217 0.4(4) . . . . ?
B2 C213 C218 C217 -175.7(2) . . . . ?
C213 B2 C219 C220 8.0(3) . . . . ?
C201 B2 C219 C220 126.0(2) . . . . ?
C207 B2 C219 C220 -112.3(3) . . . . ?
C213 B2 C219 C224 -173.8(2) . . . . ?
C201 B2 C219 C224 -55.8(3) . . . . ?
C207 B2 C219 C224 65.9(3) . . . . ?
C224 C219 C220 C221 -1.3(4) . . . . ?
B2 C219 C220 C221 177.0(2) . . . . ?
C219 C220 C221 C222 -0.3(4) . . . . ?
C220 C221 C222 C223 1.4(4) . . . . ?
C221 C222 C223 C224 -0.7(4) . . . . ?
C222 C223 C224 C219 -1.0(4) . . . . ?
C220 C219 C224 C223 2.0(4) . . . . ?
B2 C219 C224 C223 -176.4(2) . . . . ?
Cl1 C1S Cl2 C1T 2(21) . . . . ?
Cl1' C1T Cl2 C1S -148(23) . . . . ?
#BEGIN Loops that were not found in dictionaries:
loop_
_diffrn_scan_number
_diffrn_scan_type
_diffrn_scan_start
_diffrn_scan_end
_diffrn_scan_width
_diffrn_scan_exptime
_diffrn_scan_omega
_diffrn_scan_theta
_diffrn_scan_kappa
_diffrn_scan_phi
_diffrn_scan_omega1
_diffrn_scan_theta1
_diffrn_scan_frames
1 omega 5.00 59.00 1.00 45.00 - 26.12 -77.00 240.00 0.00 0.00 54
2 omega 1.00 52.00 1.00 45.00 - 26.12 52.00 47.00 0.00 0.00 51
3 omega 47.00 99.00 1.00 45.00 - 26.12 45.00 210.00 0.00 0.00 52
4 omega -46.00 9.00 1.00 45.00 - 26.12 -77.00 60.00 0.00 0.00 55
5 omega 47.00 99.00 1.00 45.00 - 26.12 45.00 300.00 0.00 0.00 52
6 omega -102.00 -50.00 1.00 45.00 - -26.90 0.00 210.00 0.00 0.00 52
7 omega -48.00 6.00 1.00 45.00 - -26.90 -77.00 300.00 0.00 0.00 54
8 omega -102.00 48.00 1.00 45.00 - -26.90 0.00 120.00 0.00 0.00 150
9 omega -102.00 48.00 1.00 45.00 - -26.90 0.00 90.00 0.00 0.00 150
10 omega -49.00 -24.00 1.00 45.00 - 26.12 0.00 300.00 0.00 0.00 25
#END Loops that were not found in dictionaries
