# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data__1-H
_database_code_depnum_ccdc_archive 'CCDC 1430633'
_audit_update_record             
;
2015-10-10 deposited with the CCDC.
2015-11-23 downloaded from the CCDC.
;

#------------------------------------------------------------------------------
# CHEMICAL DATA 
_chemical_formula_sum            'C38.50 H44 Cl F6 Fe2 N6 O8.50 S2 '
_chemical_formula_moiety         ?
_chemical_formula_weight         1052.06
_chemical_melting_point          ?
#------------------------------------------------------------------------------
# CRYSTAL DATA 
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2+x,1/2-y,1/2+z
_cell_length_a                   17.032(3)
_cell_length_b                   13.852(2)
_cell_length_c                   20.379(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.152(5)
_cell_angle_gamma                90
_cell_volume                     4513(1)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21868
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5
_cell_measurement_temperature    123.2
#------------------------------------------------------------------------------
_exptl_crystal_description       Prism
_exptl_crystal_colour            'pale green'
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.050
_exptl_crystal_size_rad          ?
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_absorpt_coefficient_mu    0.876
_exptl_crystal_F_000             2160.00
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_absorpt_correction_T_min  0.660
_exptl_absorpt_correction_T_max  0.957
#------------------------------------------------------------------------------
# EXPERIMENTAL DATA 
_diffrn_ambient_temperature      123.2
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.46
_diffrn_reflns_number            10614
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_theta_max         27.48
_diffrn_measured_fraction_theta_max 0.9857
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.9857
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
#------------------------------------------------------------------------------
# REFINEMENT DATA 
_refine_special_details          
;
Refinement using reflections with F² > 3.0 sigma(F²). The weighted R-factor
(wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero 
for negative F. The threshold expression of F² > 3.0 sigma(F²) is used only 
for calculating R-factor (gt).
;
_reflns_number_total             10181
_reflns_number_gt                6913
_reflns_threshold_expression     F²>3.0σ(F²)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.0665
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_reflns         6913
_refine_ls_number_parameters     595
_refine_ls_goodness_of_fit_ref   1.224
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00168|Fo|²]'
_refine_ls_shift/su_max          0.0041
_refine_diff_density_max         2.07
_refine_diff_density_min         -0.73
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
F F 0.017 0.010
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
S S 0.125 0.123
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Fe Fe 0.346 0.844
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Cl Cl 0.148 0.159
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
#------------------------------------------------------------------------------
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.69300(3) -0.06394(3) 0.91747(3) 0.0163(1) Uani 1.00 d . . .
Fe2 Fe 0.70824(3) 0.15658(3) 0.93555(2) 0.0159(1) Uani 1.00 d . . .
O1 O 0.6496(2) 0.0587(2) 0.8643(1) 0.0191(6) Uani 1.00 d . . .
O2 O 0.7463(2) 0.0335(2) 0.9900(1) 0.0252(7) Uani 1.00 d . . .
N1 N 0.7677(2) -0.1613(2) 0.8757(1) 0.0187(7) Uani 1.00 d . . .
N2 N 0.5941(2) -0.1498(2) 0.8435(1) 0.0198(7) Uani 1.00 d . . .
N3 N 0.7323(2) -0.1820(2) 0.9961(1) 0.0189(7) Uani 1.00 d . . .
N4 N 0.8178(2) 0.2497(2) 0.9443(1) 0.0183(7) Uani 1.00 d . . .
N5 N 0.6487(2) 0.2850(2) 0.8736(2) 0.0207(7) Uani 1.00 d . . .
N6 N 0.7397(2) 0.2267(2) 1.0370(1) 0.0179(7) Uani 1.00 d . . .
C1 C 0.7136(2) -0.2440(2) 0.8400(2) 0.0220(9) Uani 1.00 d . . .
C2 C 0.6219(2) -0.2204(2) 0.8118(2) 0.0213(9) Uani 1.00 d . . .
C3 C 0.5687(3) -0.2751(3) 0.7584(2) 0.0278(10) Uani 1.00 d . . .
C4 C 0.4831(3) -0.2607(3) 0.7385(2) 0.034(1) Uani 1.00 d . . .
C5 C 0.4537(3) -0.1894(3) 0.7724(2) 0.031(1) Uani 1.00 d . . .
C6 C 0.5103(2) -0.1330(3) 0.8238(2) 0.0230(9) Uani 1.00 d . . .
C7 C 0.4813(3) -0.0520(3) 0.8575(2) 0.030(1) Uani 1.00 d . . .
C8 C 0.8345(2) -0.1970(3) 0.9391(2) 0.0222(9) Uani 1.00 d . . .
C9 C 0.7979(2) -0.2334(2) 0.9919(2) 0.0213(9) Uani 1.00 d . . .
C10 C 0.8305(3) -0.3118(3) 1.0336(2) 0.030(1) Uani 1.00 d . . .
C11 C 0.7965(3) -0.3375(3) 1.0842(2) 0.033(1) Uani 1.00 d . . .
C12 C 0.7311(3) -0.2838(3) 1.0900(2) 0.033(1) Uani 1.00 d . . .
C13 C 0.6990(2) -0.2070(3) 1.0451(2) 0.0240(9) Uani 1.00 d . . .
C14 C 0.6259(2) -0.1503(3) 1.0480(2) 0.029(1) Uani 1.00 d . . .
C15 C 0.8049(2) -0.1157(3) 0.8261(2) 0.0208(9) Uani 1.00 d . . .
C16 C 0.8661(2) -0.0365(3) 0.8586(2) 0.0197(8) Uani 1.00 d . . .
C17 C 0.9520(2) -0.0548(3) 0.8840(2) 0.0234(9) Uani 1.00 d . . .
C18 C 1.0087(2) 0.0188(3) 0.9131(2) 0.0264(10) Uani 1.00 d . . .
C19 C 0.9801(2) 0.1112(3) 0.9181(2) 0.0236(9) Uani 1.00 d . . .
C20 C 0.8945(2) 0.1313(3) 0.8930(2) 0.0199(8) Uani 1.00 d . . .
C21 C 0.8387(2) 0.0574(2) 0.8618(2) 0.0192(8) Uani 1.00 d . . .
C22 C 0.8639(2) 0.2334(3) 0.8949(2) 0.0229(9) Uani 1.00 d . . .
C23 C 0.7867(2) 0.3512(2) 0.9343(2) 0.0229(9) Uani 1.00 d . . .
C24 C 0.7023(2) 0.3591(2) 0.8780(2) 0.0215(9) Uani 1.00 d . . .
C25 C 0.6799(3) 0.4418(3) 0.8373(2) 0.027(1) Uani 1.00 d . . .
C26 C 0.5984(3) 0.4491(3) 0.7908(2) 0.030(1) Uani 1.00 d . . .
C27 C 0.5429(3) 0.3744(3) 0.7862(2) 0.0286(10) Uani 1.00 d . . .
C28 C 0.5697(2) 0.2927(3) 0.8283(2) 0.0245(9) Uani 1.00 d . . .
C29 C 0.5089(2) 0.2126(3) 0.8247(2) 0.0299(10) Uani 1.00 d . . .
C30 C 0.8719(2) 0.2341(3) 1.0177(2) 0.0211(9) Uani 1.00 d . . .
C31 C 0.8216(2) 0.2483(2) 1.0657(2) 0.0188(8) Uani 1.00 d . . .
C32 C 0.8563(2) 0.2845(3) 1.1330(2) 0.0245(9) Uani 1.00 d . . .
C33 C 0.8041(3) 0.3002(3) 1.1708(2) 0.0270(10) Uani 1.00 d . . .
C34 C 0.7203(2) 0.2785(3) 1.1419(2) 0.0255(9) Uani 1.00 d . . .
C35 C 0.6894(2) 0.2402(2) 1.0752(2) 0.0207(9) Uani 1.00 d . . .
C36 C 0.5998(2) 0.2121(3) 1.0403(2) 0.029(1) Uani 1.00 d . . .
S1 S 0.59631(6) 0.08612(7) 0.65792(5) 0.0263(2) Uani 1.00 d . . .
S2 S 0.80818(6) -0.03067(7) 1.19679(5) 0.0259(2) Uani 1.00 d . . .
F1 F 0.4708(2) 0.0151(2) 0.6873(2) 0.0591(10) Uani 1.00 d . . .
F2 F 0.5276(2) -0.0849(2) 0.6366(2) 0.075(1) Uani 1.00 d . . .
F3 F 0.4468(2) 0.0284(2) 0.5778(2) 0.0615(10) Uani 1.00 d . . .
F4 F 0.8395(3) 0.0000(2) 1.3297(1) 0.081(1) Uani 1.00 d . . .
F5 F 0.8268(2) 0.1284(2) 1.2711(1) 0.0472(8) Uani 1.00 d . . .
F6 F 0.7204(2) 0.0426(3) 1.2673(2) 0.089(1) Uani 1.00 d . . .
O3 O 0.6286(2) 0.0692(2) 0.6017(2) 0.0414(9) Uani 1.00 d . . .
O4 O 0.5609(2) 0.1803(2) 0.6572(2) 0.0375(8) Uani 1.00 d . . .
O5 O 0.6505(2) 0.0517(3) 0.7242(2) 0.063(1) Uani 1.00 d . . .
O6 O 0.7556(3) 0.0220(2) 1.1370(2) 0.058(1) Uani 1.00 d . . .
O7 O 0.8960(2) -0.0243(3) 1.2083(3) 0.067(1) Uani 1.00 d . . .
O8 O 0.7784(2) -0.1241(2) 1.2061(2) 0.0385(8) Uani 1.00 d . . .
C37 C 0.5067(3) 0.0067(3) 0.6382(3) 0.045(1) Uani 1.00 d . . .
C38 C 0.7980(3) 0.0388(3) 1.2689(2) 0.033(1) Uani 1.00 d . . .
Cl1 Cl 1.0810(2) -0.1297(2) 1.4292(1) 0.0522(7) Uani 0.50 d P . .
Cl2 Cl 1.0292(4) 0.0675(2) 1.4391(2) 0.096(2) Uani 0.50 d P . .
C39 C 1.0096(8) -0.0442(8) 1.4039(6) 0.058(4) Uani 0.50 d P . .
O9 O 1.1276(9) 0.0336(7) 1.4980(7) 0.098(4) Uani 0.50 d P . .
H1 H 0.6116 0.0671 0.8180 0.0225 Uiso 1.00 calc . . .
H2 H 0.7807 0.0247 1.0376 0.0297 Uiso 1.00 calc . . .
H3 H 0.7304 -0.2642 0.8022 0.0267 Uiso 1.00 calc . . .
H4 H 0.7219 -0.2956 0.8725 0.0267 Uiso 1.00 calc . . .
H5 H 0.5907 -0.3227 0.7355 0.0318 Uiso 1.00 calc . . .
H6 H 0.4442 -0.2991 0.7018 0.0406 Uiso 1.00 calc . . .
H7 H 0.3951 -0.1787 0.7610 0.0372 Uiso 1.00 calc . . .
H8 H 0.4989 -0.0626 0.9068 0.0364 Uiso 1.00 calc . . .
H9 H 0.5044 0.0071 0.8489 0.0364 Uiso 1.00 calc . . .
H10 H 0.4221 -0.0485 0.8392 0.0364 Uiso 1.00 calc . . .
H11 H 0.8639 -0.2478 0.9262 0.0271 Uiso 1.00 calc . . .
H12 H 0.8727 -0.1455 0.9588 0.0271 Uiso 1.00 calc . . .
H13 H 0.8766 -0.3469 1.0286 0.0350 Uiso 1.00 calc . . .
H14 H 0.8169 -0.3923 1.1140 0.0396 Uiso 1.00 calc . . .
H15 H 0.7083 -0.2988 1.1255 0.0410 Uiso 1.00 calc . . .
H16 H 0.6409 -0.0844 1.0562 0.0351 Uiso 1.00 calc . . .
H17 H 0.5811 -0.1559 1.0040 0.0351 Uiso 1.00 calc . . .
H18 H 0.6080 -0.1745 1.0838 0.0351 Uiso 1.00 calc . . .
H19 H 0.8326 -0.1649 0.8094 0.0264 Uiso 1.00 calc . . .
H20 H 0.7603 -0.0902 0.7871 0.0264 Uiso 1.00 calc . . .
H21 H 0.9712 -0.1187 0.8810 0.0284 Uiso 1.00 calc . . .
H22 H 1.0677 0.0061 0.9300 0.0320 Uiso 1.00 calc . . .
H23 H 1.0190 0.1619 0.9388 0.0283 Uiso 1.00 calc . . .
H24 H 0.7808 0.0720 0.8425 0.0243 Uiso 1.00 calc . . .
H25 H 0.8274 0.2499 0.8489 0.0268 Uiso 1.00 calc . . .
H26 H 0.9110 0.2752 0.9075 0.0268 Uiso 1.00 calc . . .
H27 H 0.7831 0.3744 0.9775 0.0273 Uiso 1.00 calc . . .
H28 H 0.8256 0.3908 0.9223 0.0273 Uiso 1.00 calc . . .
H29 H 0.7199 0.4923 0.8413 0.0318 Uiso 1.00 calc . . .
H30 H 0.5804 0.5055 0.7620 0.0355 Uiso 1.00 calc . . .
H31 H 0.4867 0.3785 0.7543 0.0332 Uiso 1.00 calc . . .
H32 H 0.5020 0.2052 0.8687 0.0380 Uiso 1.00 calc . . .
H33 H 0.4560 0.2269 0.7901 0.0380 Uiso 1.00 calc . . .
H34 H 0.5294 0.1536 0.8125 0.0380 Uiso 1.00 calc . . .
H35 H 0.8942 0.1702 1.0233 0.0262 Uiso 1.00 calc . . .
H36 H 0.9176 0.2789 1.0299 0.0262 Uiso 1.00 calc . . .
H37 H 0.9149 0.2979 1.1524 0.0298 Uiso 1.00 calc . . .
H38 H 0.8263 0.3246 1.2174 0.0324 Uiso 1.00 calc . . .
H39 H 0.6833 0.2904 1.1671 0.0292 Uiso 1.00 calc . . .
H40 H 0.5693 0.2239 1.0704 0.0351 Uiso 1.00 calc . . .
H41 H 0.5762 0.2482 0.9983 0.0351 Uiso 1.00 calc . . .
H42 H 0.5963 0.1448 1.0287 0.0351 Uiso 1.00 calc . . .

#------------------------------------------------------------------------------
_computing_data_collection       CRYSTALCLEAR
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_structure_solution    SIR92
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_molecular_graphics    ?
#------------------------------------------------------------------------------
_geom_special_details            
;
 ?
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 2.013(2) . . yes
Fe1 O2 1.976(3) . . yes
Fe1 N1 2.216(3) . . yes
Fe1 N2 2.185(3) . . yes
Fe1 N3 2.225(3) . . yes
Fe2 O1 1.986(2) . . yes
Fe2 O2 2.016(2) . . yes
Fe2 N4 2.224(3) . . yes
Fe2 N5 2.215(3) . . yes
Fe2 N6 2.177(3) . . yes
N1 C1 1.494(4) . . yes
N1 C8 1.482(4) . . yes
N1 C15 1.505(4) . . yes
N2 C2 1.345(4) . . yes
N2 C6 1.363(5) . . yes
N3 C9 1.351(5) . . yes
N3 C13 1.352(4) . . yes
N4 C22 1.492(4) . . yes
N4 C23 1.492(4) . . yes
N4 C30 1.478(4) . . yes
N5 C24 1.356(4) . . yes
N5 C28 1.348(5) . . yes
N6 C31 1.347(4) . . yes
N6 C35 1.356(4) . . yes
C1 C2 1.503(5) . . yes
C2 C3 1.379(5) . . yes
C3 C4 1.387(6) . . yes
C4 C5 1.393(6) . . yes
C5 C6 1.394(5) . . yes
C6 C7 1.485(5) . . yes
C8 C9 1.505(5) . . yes
C9 C10 1.374(5) . . yes
C10 C11 1.390(6) . . yes
C11 C12 1.378(6) . . yes
C12 C13 1.387(5) . . yes
C13 C14 1.490(5) . . yes
C15 C16 1.501(5) . . yes
C16 C17 1.397(5) . . yes
C16 C21 1.390(5) . . yes
C17 C18 1.389(6) . . yes
C18 C19 1.386(6) . . yes
C19 C20 1.396(5) . . yes
C20 C21 1.391(5) . . yes
C20 C22 1.512(5) . . yes
C23 C24 1.503(5) . . yes
C24 C25 1.389(5) . . yes
C25 C26 1.388(6) . . yes
C26 C27 1.384(6) . . yes
C27 C28 1.398(5) . . yes
C28 C29 1.503(5) . . yes
C30 C31 1.519(5) . . yes
C31 C32 1.387(5) . . yes
C32 C33 1.380(5) . . yes
C33 C34 1.376(6) . . yes
C34 C35 1.383(5) . . yes
C35 C36 1.496(5) . . yes
S1 O3 1.449(3) . . yes
S1 O4 1.435(3) . . yes
S1 O5 1.431(4) . . yes
S1 C37 1.811(5) . . yes
S2 O6 1.438(3) . . yes
S2 O7 1.434(4) . . yes
S2 O8 1.427(3) . . yes
S2 C38 1.815(4) . . yes
F1 C37 1.345(6) . . yes
F2 C37 1.322(5) . . yes
F3 C37 1.335(6) . . yes
F4 C38 1.312(5) . . yes
F5 C38 1.330(5) . . yes
F6 C38 1.311(6) . . yes
Cl1 C39 1.65(1) . . yes
Cl2 C39 1.69(1) . . yes
#------------------------------------------------------------------------------
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 O2 79.34(10) . . . yes
O1 Fe1 N1 117.3(1) . . . yes
O1 Fe1 N2 92.0(1) . . . yes
O1 Fe1 N3 166.22(10) . . . yes
O2 Fe1 N1 121.8(1) . . . yes
O2 Fe1 N2 159.0(1) . . . yes
O2 Fe1 N3 91.0(1) . . . yes
N1 Fe1 N2 79.2(1) . . . yes
N1 Fe1 N3 76.1(1) . . . yes
N2 Fe1 N3 93.8(1) . . . yes
O1 Fe2 O2 79.04(10) . . . yes
O1 Fe2 N4 130.6(1) . . . yes
O1 Fe2 N5 96.6(1) . . . yes
O1 Fe2 N6 153.6(1) . . . yes
O2 Fe2 N4 110.2(1) . . . yes
O2 Fe2 N5 172.1(1) . . . yes
O2 Fe2 N6 85.8(1) . . . yes
N4 Fe2 N5 77.7(1) . . . yes
N4 Fe2 N6 74.9(1) . . . yes
N5 Fe2 N6 95.6(1) . . . yes
Fe1 O1 Fe2 100.6(1) . . . yes
Fe1 O2 Fe2 100.9(1) . . . yes
Fe1 N1 C1 108.3(2) . . . yes
Fe1 N1 C8 103.8(2) . . . yes
Fe1 N1 C15 115.7(2) . . . yes
C1 N1 C8 109.1(3) . . . yes
C1 N1 C15 109.1(3) . . . yes
C8 N1 C15 110.6(3) . . . yes
Fe1 N2 C2 114.3(2) . . . yes
Fe1 N2 C6 126.2(2) . . . yes
C2 N2 C6 119.3(3) . . . yes
Fe1 N3 C9 113.0(2) . . . yes
Fe1 N3 C13 128.4(2) . . . yes
C9 N3 C13 118.6(3) . . . yes
Fe2 N4 C22 118.7(2) . . . yes
Fe2 N4 C23 106.7(2) . . . yes
Fe2 N4 C30 102.1(2) . . . yes
C22 N4 C23 107.2(3) . . . yes
C22 N4 C30 111.7(3) . . . yes
C23 N4 C30 110.2(3) . . . yes
Fe2 N5 C24 113.8(2) . . . yes
Fe2 N5 C28 127.4(2) . . . yes
C24 N5 C28 118.4(3) . . . yes
Fe2 N6 C31 113.0(2) . . . yes
Fe2 N6 C35 127.6(2) . . . yes
C31 N6 C35 119.0(3) . . . yes
N1 C1 C2 113.8(3) . . . yes
N2 C2 C1 117.8(3) . . . yes
N2 C2 C3 122.3(3) . . . yes
C1 C2 C3 119.7(3) . . . yes
C2 C3 C4 119.4(4) . . . yes
C3 C4 C5 118.5(4) . . . yes
C4 C5 C6 119.8(4) . . . yes
N2 C6 C5 120.5(3) . . . yes
N2 C6 C7 118.4(3) . . . yes
C5 C6 C7 121.1(4) . . . yes
N1 C8 C9 110.7(3) . . . yes
N3 C9 C8 115.1(3) . . . yes
N3 C9 C10 122.9(3) . . . yes
C8 C9 C10 121.9(3) . . . yes
C9 C10 C11 118.6(4) . . . yes
C10 C11 C12 118.7(3) . . . yes
C11 C12 C13 120.2(3) . . . yes
N3 C13 C12 120.9(4) . . . yes
N3 C13 C14 117.6(3) . . . yes
C12 C13 C14 121.5(3) . . . yes
N1 C15 C16 113.5(3) . . . yes
C15 C16 C17 120.6(3) . . . yes
C15 C16 C21 120.8(3) . . . yes
C17 C16 C21 118.6(3) . . . yes
C16 C17 C18 120.7(3) . . . yes
C17 C18 C19 119.9(3) . . . yes
C18 C19 C20 120.4(3) . . . yes
C19 C20 C21 118.9(3) . . . yes
C19 C20 C22 120.1(3) . . . yes
C21 C20 C22 120.9(3) . . . yes
C16 C21 C20 121.5(3) . . . yes
N4 C22 C20 115.2(3) . . . yes
N4 C23 C24 112.0(3) . . . yes
N5 C24 C23 116.2(3) . . . yes
N5 C24 C25 123.0(3) . . . yes
C23 C24 C25 120.6(3) . . . yes
C24 C25 C26 118.2(4) . . . yes
C25 C26 C27 119.4(3) . . . yes
C26 C27 C28 119.5(4) . . . yes
N5 C28 C27 121.5(3) . . . yes
N5 C28 C29 118.9(3) . . . yes
C27 C28 C29 119.6(3) . . . yes
N4 C30 C31 109.8(3) . . . yes
N6 C31 C30 114.9(3) . . . yes
N6 C31 C32 122.4(3) . . . yes
C30 C31 C32 122.7(3) . . . yes
C31 C32 C33 118.1(3) . . . yes
C32 C33 C34 120.1(3) . . . yes
C33 C34 C35 119.4(3) . . . yes
N6 C35 C34 121.1(3) . . . yes
N6 C35 C36 115.7(3) . . . yes
C34 C35 C36 123.2(3) . . . yes
O3 S1 O4 114.3(2) . . . yes
O3 S1 O5 113.2(2) . . . yes
O3 S1 C37 104.3(2) . . . yes
O4 S1 O5 116.5(2) . . . yes
O4 S1 C37 103.4(2) . . . yes
O5 S1 C37 103.2(3) . . . yes
O6 S2 O7 114.7(3) . . . yes
O6 S2 O8 115.3(2) . . . yes
O6 S2 C38 102.2(2) . . . yes
O7 S2 O8 115.6(2) . . . yes
O7 S2 C38 102.7(2) . . . yes
O8 S2 C38 103.6(2) . . . yes
S1 C37 F1 110.3(4) . . . yes
S1 C37 F2 112.0(3) . . . yes
S1 C37 F3 112.7(3) . . . yes
F1 C37 F2 107.3(4) . . . yes
F1 C37 F3 105.5(4) . . . yes
F2 C37 F3 108.7(4) . . . yes
S2 C38 F4 112.1(3) . . . yes
S2 C38 F5 112.6(3) . . . yes
S2 C38 F6 112.2(3) . . . yes
F4 C38 F5 106.2(4) . . . yes
F4 C38 F6 104.5(4) . . . yes
F5 C38 F6 108.7(4) . . . yes
Cl1 C39 Cl2 120.6(9) . . . yes
#------------------------------------------------------------------------------
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Cl1 C13 3.385(4) . 4_545 ?
Cl1 C2 3.417(4) . 4_545 ?
Cl1 N2 3.564(4) . 4_545 ?
Cl1 N3 3.589(4) . 4_545 ?
Cl1 C12 3.598(5) . 4_545 ?
Cl2 C28 3.225(5) . 4_555 ?
Cl2 C27 3.303(5) . 4_555 ?
Cl2 F4 3.365(7) . . ?
Cl2 N5 3.460(4) . 4_555 ?
Cl2 C39 3.50(1) . 3_758 ?
Cl2 Cl2 3.512(6) . 3_758 ?
F1 C6 3.334(5) . . ?
F1 C32 3.353(5) . 4_454 ?
F1 C5 3.387(5) . . ?
F1 C7 3.535(5) . . ?
F2 C22 3.314(5) . 2_646 ?
F2 C4 3.450(5) . . ?
F2 C3 3.520(5) . . ?
F2 C10 3.587(6) . 4_444 ?
F3 C32 3.399(5) . 4_454 ?
F3 C10 3.536(5) . 4_444 ?
F3 C30 3.588(5) . 4_454 ?
F4 C39 2.84(1) . . ?
F4 C34 3.344(5) . 2_647 ?
F4 O9 3.39(1) . 3_758 ?
F5 C33 3.073(4) . . ?
F5 C34 3.354(5) . . ?
F5 C12 3.520(4) . 2_657 ?
F5 C27 3.586(5) . 4_555 ?
F6 C5 3.455(6) . 3_657 ?
F6 C7 3.502(6) . 3_657 ?
F6 C11 3.550(5) . 2_657 ?
O1 O5 2.862(4) . . ?
O2 O6 2.949(4) . . ?
O3 C8 3.455(5) . 2_656 ?
O3 C10 3.484(5) . 2_656 ?
O3 C23 3.531(4) . 2_646 ?
O3 C25 3.537(5) . 2_646 ?
O4 C32 3.383(5) . 4_454 ?
O4 C8 3.509(4) . 2_656 ?
O4 C15 3.575(4) . 2_656 ?
O5 C21 3.457(5) . . ?
O5 C15 3.583(5) . . ?
O6 C35 3.318(5) . . ?
O6 C14 3.333(6) . . ?
O6 N6 3.447(4) . . ?
O7 C27 3.218(5) . 4_555 ?
O7 C4 3.288(6) . 4_545 ?
O7 C18 3.396(5) . 3_757 ?
O7 C26 3.436(6) . 4_555 ?
O8 C12 3.134(5) . . ?
O8 C13 3.296(4) . . ?
O8 C34 3.370(5) . 2_647 ?
O8 C14 3.391(5) . . ?
O8 C33 3.434(5) . 2_647 ?
O9 C24 3.457(9) . 4_555 ?
O9 C35 3.50(1) . 4_555 ?
O9 C39 3.56(1) . 3_758 ?
C3 C20 3.595(5) . 2_646 ?
C15 C26 3.447(5) . 2_646 ?
C15 C25 3.518(5) . 2_646 ?
C16 C26 3.307(5) . 2_646 ?
C17 C26 3.363(5) . 2_646 ?
C26 C39 3.428(10) . 4_454 ?
C27 C39 3.542(10) . 4_454 ?
#------------------------------------------------------------------------------
#===END
#------------------------------------------------------------------------------
_chemical_name_systematic        1-H
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_tazaki11
_database_code_depnum_ccdc_archive 'CCDC 1430634'
_audit_update_record             
;
2015-10-10 deposited with the CCDC.
2015-11-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        3-H
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C79 H88 F12 Fe2 N12 O17 S4'
_chemical_formula_weight         1945.55

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'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.486(5)
_cell_length_b                   11.386(3)
_cell_length_c                   34.356(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.340(7)
_cell_angle_gamma                90
_cell_volume                     8789(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       needle
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_F_000             4024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.522
_shelx_estimated_absorpt_T_min   0.903
_shelx_estimated_absorpt_T_max   0.903
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'CrystalClear (Rigaku/MSC Inc., 2006)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Mercury (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23561
_diffrn_reflns_av_unetI/netI     0.0718
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         3.136
_diffrn_reflns_theta_max         25.100
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measured_fraction_theta_full 0.906
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_Laue_measured_fraction_full 0.906
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_point_group_measured_fraction_full 0.906
_reflns_number_total             7208
_reflns_number_gt                5471
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0935P)²+20.3274P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7208
_refine_ls_number_parameters     1068
_refine_ls_number_restraints     1026
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0679
_refine_ls_wR_factor_ref         0.1859
_refine_ls_wR_factor_gt          0.1751
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.97954(2) 0.07381(4) 0.03595(2) 0.0278(2) Uani 1 1 d . . . . .
O1 O 0.93244(12) 0.0573(2) 0.08037(7) 0.0327(6) Uani 1 1 d . U . . .
O2 O 0.97303(12) -0.0811(2) 0.01281(8) 0.0290(6) Uani 1 1 d D . . . .
H1 H 0.9573(19) -0.133(3) 0.0248(12) 0.043(14) Uiso 1 1 d D . . . .
N1 N 1.00385(15) 0.2536(3) 0.04881(9) 0.0319(8) Uani 1 1 d . . . . .
C1 C 0.97914(19) 0.3299(3) 0.01743(12) 0.0355(9) Uani 1 1 d . . . . .
H2 H 1.0071 0.3318 -0.0041 0.043 Uiso 1 1 calc R U . . .
H3 H 0.9755 0.4109 0.0275 0.043 Uiso 1 1 calc R U . . .
C2 C 0.91990(19) 0.2893(3) 0.00206(11) 0.0326(9) Uani 1 1 d . . . . .
C3 C 0.8807(2) 0.3647(4) -0.01781(12) 0.0391(10) Uani 1 1 d . . . . .
H4 H 0.8907 0.4451 -0.0209 0.047 Uiso 1 1 calc R U . . .
C4 C 0.8276(2) 0.3225(4) -0.03284(13) 0.0436(11) Uani 1 1 d . . . . .
H5 H 0.8013 0.3721 -0.0477 0.052 Uiso 1 1 calc R U . . .
C5 C 0.81283(19) 0.2068(4) -0.02608(12) 0.0370(10) Uani 1 1 d . . . . .
H6 H 0.7756 0.1767 -0.0356 0.044 Uiso 1 1 calc R U . . .
C6 C 0.85251(18) 0.1344(3) -0.00541(11) 0.0308(9) Uani 1 1 d . . . . .
N2 N 0.90662(15) 0.1749(3) 0.00753(9) 0.0303(7) Uani 1 1 d . . . . .
C7 C 0.83597(19) 0.0101(4) 0.00373(12) 0.0355(9) Uani 1 1 d . . . . .
H7 H 0.8382 -0.0381 -0.0198 0.053 Uiso 1 1 calc R U . . .
H8 H 0.7953 0.0080 0.0129 0.053 Uiso 1 1 calc R U . . .
H9 H 0.8636 -0.0209 0.0240 0.053 Uiso 1 1 calc R U . . .
C8 C 1.06932(19) 0.2597(4) 0.05214(12) 0.0367(10) Uani 1 1 d . . . . .
H10 H 1.0814 0.3326 0.0660 0.044 Uiso 1 1 calc R U . . .
H11 H 1.0854 0.2627 0.0258 0.044 Uiso 1 1 calc R U . . .
C9 C 1.09472(19) 0.1567(4) 0.07346(12) 0.0364(10) Uani 1 1 d . . . . .
C10 C 1.1502(2) 0.1625(5) 0.09287(13) 0.0467(11) Uani 1 1 d . . . . .
H12 H 1.1719 0.2340 0.0942 0.056 Uiso 1 1 calc R U . . .
C11 C 1.1727(2) 0.0620(5) 0.11015(14) 0.0532(13) Uani 1 1 d . . . . .
H13 H 1.2110 0.0629 0.1229 0.064 Uiso 1 1 calc R U . . .
C12 C 1.1393(2) -0.0407(5) 0.10890(13) 0.0482(12) Uani 1 1 d . . . . .
H14 H 1.1547 -0.1104 0.1207 0.058 Uiso 1 1 calc R U . . .
C13 C 1.0831(2) -0.0413(4) 0.09016(11) 0.0376(10) Uani 1 1 d . . . . .
N3 N 1.06250(15) 0.0560(3) 0.07184(9) 0.0334(8) Uani 1 1 d . . . . .
C14 C 1.0451(2) -0.1482(4) 0.09053(13) 0.0408(10) Uani 1 1 d . . . . .
H15 H 1.0035 -0.1252 0.0933 0.061 Uiso 1 1 calc R U . . .
H16 H 1.0579 -0.1984 0.1125 0.061 Uiso 1 1 calc R U . . .
H17 H 1.0489 -0.1914 0.0661 0.061 Uiso 1 1 calc R U . . .
C15 C 0.9793(2) 0.2870(4) 0.08762(13) 0.0401(10) Uani 1 1 d . U . . .
H18 H 1.0039 0.2479 0.1083 0.048 Uiso 0.882(2) 1 calc R U P A 1
H19 H 0.9846 0.3727 0.0911 0.048 Uiso 0.882(2) 1 calc R U P A 1
H20 H 1.0016 0.3578 0.0964 0.048 Uiso 0.118(2) 1 calc R U P A 2
H21 H 0.9378 0.3128 0.0819 0.048 Uiso 0.118(2) 1 calc R U P A 2
C16 C 0.9154(2) 0.2586(4) 0.09423(12) 0.0325(10) Uani 0.882(2) 1 d D . P A 1
C17 C 0.8768(2) 0.3464(4) 0.10510(14) 0.0430(12) Uani 0.882(2) 1 d D . P A 1
H22 H 0.8896 0.4260 0.1054 0.052 Uiso 0.882(2) 1 calc R U P A 1
C18 C 0.8194(3) 0.3187(5) 0.11563(16) 0.0456(14) Uani 0.882(2) 1 d D . P A 1
H23 H 0.7931 0.3795 0.1228 0.055 Uiso 0.882(2) 1 calc R U P A 1
C19 C 0.8005(3) 0.2047(5) 0.11568(15) 0.0423(13) Uani 0.882(2) 1 d D . P A 1
H24 H 0.7613 0.1868 0.1232 0.051 Uiso 0.882(2) 1 calc R U P A 1
C20 C 0.8384(2) 0.1145(4) 0.10477(13) 0.0347(11) Uani 0.882(2) 1 d D . P A 1
C21 C 0.8957(2) 0.1409(4) 0.09296(12) 0.0320(10) Uani 0.882(2) 1 d D . P A 1
C22 C 0.8179(3) -0.0113(4) 0.10790(14) 0.0380(12) Uani 0.882(2) 1 d D . P A 1
H25 H 0.8382 -0.0599 0.0886 0.046 Uiso 0.882(2) 1 calc R U P A 1
H26 H 0.7746 -0.0155 0.1019 0.046 Uiso 0.882(2) 1 calc R U P A 1
C23 C 0.9774(14) 0.222(2) 0.1168(7) 0.043(4) Uani 0.118(2) 1 d D U P A 2
C24 C 0.9979(13) 0.263(3) 0.1526(8) 0.048(5) Uani 0.118(2) 1 d D U P A 2
H27 H 1.0179 0.3367 0.1543 0.058 Uiso 0.118(2) 1 calc R U P A 2
C25 C 0.9896(17) 0.199(3) 0.1860(9) 0.053(5) Uani 0.118(2) 1 d D U P A 2
H28 H 1.0057 0.2275 0.2102 0.064 Uiso 0.118(2) 1 calc R U P A 2
C26 C 0.9588(16) 0.096(3) 0.1851(7) 0.045(5) Uani 0.118(2) 1 d D U P A 2
H29 H 0.9491 0.0576 0.2087 0.054 Uiso 0.118(2) 1 calc R U P A 2
C27 C 0.9416(15) 0.046(2) 0.1487(7) 0.043(4) Uani 0.118(2) 1 d D U P A 2
C28 C 0.9489(14) 0.111(2) 0.1147(7) 0.037(4) Uani 0.118(2) 1 d D U P A 2
C29 C 0.906(2) -0.067(4) 0.1470(14) 0.043(4) Uani 0.118(2) 1 d D U P A 2
H30 H 0.9209 -0.1170 0.1689 0.051 Uiso 0.118(2) 1 calc R U P A 2
H31 H 0.9157 -0.1081 0.1227 0.051 Uiso 0.118(2) 1 calc R U P A 2
N4 N 0.83163(17) -0.0600(3) 0.14878(10) 0.0420(7) Uani 1 1 d . U . . .
H32 H 0.8186 -0.0010 0.1682 0.050 Uiso 1 1 calc R U . A 1
C30 C 0.8980(5) -0.0832(8) 0.1561(4) 0.0467(19) Uani 0.704(3) 1 d D U P A 1
H33 H 0.9038 -0.1498 0.1743 0.056 Uiso 0.704(3) 1 calc R U P A 1
H34 H 0.9163 -0.1039 0.1313 0.056 Uiso 0.704(3) 1 calc R U P A 1
C31 C 0.9268(4) 0.0245(7) 0.1729(2) 0.0489(16) Uani 0.704(3) 1 d D U P A 1
C32 C 0.9881(4) 0.0383(8) 0.1713(3) 0.0566(17) Uani 0.704(3) 1 d D U P A 1
H35 H 1.0121 -0.0206 0.1602 0.068 Uiso 0.704(3) 1 calc R U P A 1
C33 C 1.0129(4) 0.1408(8) 0.1864(3) 0.0647(19) Uani 0.704(3) 1 d D U P A 1
H36 H 1.0547 0.1531 0.1857 0.078 Uiso 0.704(3) 1 calc R U P A 1
C34 C 0.9773(5) 0.2247(9) 0.2023(3) 0.071(2) Uani 0.704(3) 1 d D U P A 1
H37 H 0.9937 0.2964 0.2119 0.085 Uiso 0.704(3) 1 calc R U P A 1
C35 C 0.9168(4) 0.2023(8) 0.2040(3) 0.0633(19) Uani 0.704(3) 1 d D U P A 1
N5 N 0.8915(3) 0.1023(7) 0.1898(3) 0.0515(15) Uani 0.704(3) 1 d D U P A 1
C36 C 0.8753(5) 0.2862(10) 0.2221(4) 0.081(3) Uani 0.704(3) 1 d D U P A 1
H38 H 0.8423 0.3042 0.2036 0.121 Uiso 0.704(3) 1 calc R U P A 1
H39 H 0.8967 0.3586 0.2291 0.121 Uiso 0.704(3) 1 calc R U P A 1
H40 H 0.8597 0.2509 0.2456 0.121 Uiso 0.704(3) 1 calc R U P A 1
C37 C 0.8918(18) -0.060(3) 0.1573(16) 0.048(5) Uani 0.178(3) 1 d D U P A 4
H41 H 0.9127 -0.0740 0.1330 0.058 Uiso 0.178(3) 1 calc R U P A 4
H42 H 0.9012 -0.1268 0.1751 0.058 Uiso 0.178(3) 1 calc R U P A 4
C38 C 0.9154(12) 0.050(2) 0.1758(10) 0.051(5) Uani 0.178(3) 1 d D U P A 4
C39 C 0.9760(12) 0.075(3) 0.1755(11) 0.057(6) Uani 0.178(3) 1 d D U P A 4
H43 H 1.0028 0.0231 0.1636 0.068 Uiso 0.178(3) 1 calc R U P A 4
C40 C 0.9958(12) 0.178(3) 0.1931(13) 0.062(6) Uani 0.178(3) 1 d D U P A 4
H44 H 1.0369 0.1980 0.1945 0.074 Uiso 0.178(3) 1 calc R U P A 4
C41 C 0.9533(13) 0.250(3) 0.2086(11) 0.065(6) Uani 0.178(3) 1 d D U P A 4
H45 H 0.9654 0.3214 0.2209 0.078 Uiso 0.178(3) 1 calc R U P A 4
C42 C 0.8937(12) 0.220(3) 0.2067(11) 0.059(6) Uani 0.178(3) 1 d D U P A 4
N6 N 0.8735(12) 0.117(3) 0.1917(12) 0.058(6) Uani 0.178(3) 1 d D U P A 4
C43 C 0.8471(17) 0.287(4) 0.2269(15) 0.078(9) Uani 0.178(3) 1 d D U P A 4
H46 H 0.8120 0.2967 0.2093 0.117 Uiso 0.178(3) 1 calc R U P A 4
H47 H 0.8626 0.3650 0.2343 0.117 Uiso 0.178(3) 1 calc R U P A 4
H48 H 0.8360 0.2446 0.2502 0.117 Uiso 0.178(3) 1 calc R U P A 4
C44 C 0.8133(18) 0.028(2) 0.1216(11) 0.047(5) Uani 0.118(2) 1 d D U P A 2
H49 H 0.7714 0.0101 0.1138 0.056 Uiso 0.118(2) 1 calc R U P A 2
H50 H 0.8368 0.0154 0.0982 0.056 Uiso 0.118(2) 1 calc R U P A 2
C45 C 0.8162(11) 0.156(2) 0.1307(7) 0.047(5) Uani 0.118(2) 1 d D U P A 2
C46 C 0.8079(16) 0.234(3) 0.1002(8) 0.052(6) Uani 0.118(2) 1 d D U P A 2
H51 H 0.8008 0.2079 0.0742 0.062 Uiso 0.118(2) 1 calc R U P A 2
C47 C 0.810(2) 0.352(3) 0.1091(10) 0.057(6) Uani 0.118(2) 1 d D U P A 2
H52 H 0.8054 0.4094 0.0892 0.069 Uiso 0.118(2) 1 calc R U P A 2
C48 C 0.8199(19) 0.385(2) 0.1474(9) 0.065(6) Uani 0.118(2) 1 d D U P A 2
H53 H 0.8192 0.4655 0.1543 0.078 Uiso 0.118(2) 1 calc R U P A 2
C49 C 0.8307(19) 0.299(2) 0.1758(8) 0.064(6) Uani 0.118(2) 1 d D U P A 2
N7 N 0.8254(15) 0.182(2) 0.1684(7) 0.056(5) Uani 0.118(2) 1 d D U P A 2
C50 C 0.842(3) 0.326(4) 0.2176(9) 0.075(10) Uani 0.118(2) 1 d D U P A 2
H54 H 0.8170 0.2755 0.2333 0.112 Uiso 0.118(2) 1 calc R U P A 2
H55 H 0.8324 0.4086 0.2226 0.112 Uiso 0.118(2) 1 calc R U P A 2
H56 H 0.8840 0.3117 0.2248 0.112 Uiso 0.118(2) 1 calc R U P A 2
C51 C 0.7929(12) -0.170(2) 0.1522(5) 0.043(3) Uani 0.49(3) 1 d D U P A 1
H57 H 0.7506 -0.1500 0.1465 0.052 Uiso 0.49(3) 1 calc R U P A 1
H58 H 0.8048 -0.2295 0.1328 0.052 Uiso 0.49(3) 1 calc R U P A 1
C52 C 0.8000(6) -0.2208(12) 0.1922(4) 0.051(3) Uani 0.49(3) 1 d D U P A 1
C53 C 0.8080(9) -0.3400(12) 0.1987(4) 0.065(4) Uani 0.49(3) 1 d D U P A 1
H59 H 0.8124 -0.3932 0.1777 0.078 Uiso 0.49(3) 1 calc R U P A 1
C54 C 0.8093(10) -0.3784(13) 0.2367(4) 0.083(4) Uani 0.49(3) 1 d D U P A 1
H60 H 0.8110 -0.4601 0.2423 0.100 Uiso 0.49(3) 1 calc R U P A 1
C55 C 0.8082(11) -0.2976(15) 0.2666(4) 0.087(4) Uani 0.49(3) 1 d D U P A 1
H61 H 0.8124 -0.3227 0.2930 0.105 Uiso 0.49(3) 1 calc R U P A 1
C56 C 0.8007(10) -0.1784(14) 0.2578(4) 0.071(4) Uani 0.49(3) 1 d D U P A 1
N8 N 0.7981(8) -0.1410(12) 0.2206(3) 0.052(3) Uani 0.49(3) 1 d D U P A 1
C57 C 0.8051(15) -0.0860(18) 0.2885(4) 0.113(7) Uani 0.49(3) 1 d D U P A 1
H62 H 0.7930 -0.0101 0.2772 0.170 Uiso 0.49(3) 1 calc R U P A 1
H63 H 0.8462 -0.0809 0.2989 0.170 Uiso 0.49(3) 1 calc R U P A 1
H64 H 0.7788 -0.1061 0.3096 0.170 Uiso 0.49(3) 1 calc R U P A 1
C58 C 0.8034(11) -0.1732(19) 0.1545(4) 0.043(3) Uani 0.51(3) 1 d D U P A 2
H65 H 0.8246 -0.2340 0.1398 0.051 Uiso 0.51(3) 1 calc R U P A 2
H66 H 0.7618 -0.1700 0.1440 0.051 Uiso 0.51(3) 1 calc R U P A 2
C59 C 0.8039(6) -0.2066(12) 0.1965(4) 0.049(3) Uani 0.51(3) 1 d D U P A 2
C60 C 0.7868(8) -0.3201(14) 0.2074(4) 0.070(4) Uani 0.51(3) 1 d D U P A 2
H67 H 0.7764 -0.3786 0.1886 0.083 Uiso 0.51(3) 1 calc R U P A 2
C61 C 0.7859(9) -0.3429(17) 0.2472(5) 0.086(4) Uani 0.51(3) 1 d D U P A 2
H68 H 0.7734 -0.4175 0.2562 0.103 Uiso 0.51(3) 1 calc R U P A 2
C62 C 0.8032(10) -0.2563(17) 0.2735(4) 0.091(4) Uani 0.51(3) 1 d D U P A 2
H69 H 0.8010 -0.2697 0.3007 0.110 Uiso 0.51(3) 1 calc R U P A 2
C63 C 0.8239(9) -0.1498(13) 0.2600(3) 0.072(3) Uani 0.51(3) 1 d D U P A 2
N9 N 0.8196(8) -0.1228(11) 0.2218(3) 0.053(3) Uani 0.51(3) 1 d D U P A 2
C64 C 0.8419(11) -0.0527(16) 0.2869(4) 0.099(5) Uani 0.51(3) 1 d D U P A 2
H70 H 0.8209 -0.0606 0.3112 0.149 Uiso 0.51(3) 1 calc R U P A 2
H71 H 0.8318 0.0228 0.2746 0.149 Uiso 0.51(3) 1 calc R U P A 2
H72 H 0.8849 -0.0564 0.2925 0.149 Uiso 0.51(3) 1 calc R U P A 2
S1 S 0.88481(5) -0.33804(9) 0.06379(3) 0.0361(3) Uani 1 1 d D . . . .
O3 O 0.92210(14) -0.4217(3) 0.04597(9) 0.0444(7) Uani 1 1 d D . . . .
O4 O 0.87303(16) -0.3575(3) 0.10413(9) 0.0530(9) Uani 1 1 d D . . . .
O5 O 0.89814(15) -0.2179(2) 0.05433(10) 0.0503(8) Uani 1 1 d D . . . .
C65 C 0.8123(2) -0.3613(5) 0.03959(15) 0.0545(13) Uani 1 1 d D . . . .
F1 F 0.77287(14) -0.2839(3) 0.05197(11) 0.0789(10) Uani 1 1 d D . . . .
F2 F 0.81499(14) -0.3502(4) 0.00130(9) 0.0778(10) Uani 1 1 d D . . . .
F3 F 0.79223(14) -0.4687(3) 0.04711(10) 0.0720(9) Uani 1 1 d D . . . .
S2 S 0.63121(12) 0.0308(2) 0.12395(8) 0.0440(6) Uani 0.613(3) 1 d D U P B 1
O6 O 0.6719(5) -0.0346(13) 0.1015(3) 0.0490(19) Uani 0.613(3) 1 d D U P B 1
O7 O 0.6521(5) 0.1444(6) 0.1359(4) 0.056(2) Uani 0.613(3) 1 d D U P B 1
O8 O 0.5709(3) 0.0247(7) 0.1080(2) 0.0648(17) Uani 0.613(3) 1 d D U P B 1
C66 C 0.6286(5) -0.0535(7) 0.1697(3) 0.0687(16) Uani 0.613(3) 1 d D U P B 1
F4 F 0.5951(6) -0.0099(10) 0.1957(3) 0.104(3) Uani 0.613(3) 1 d D U P B 1
F5 F 0.6808(4) -0.0556(7) 0.18740(18) 0.104(2) Uani 0.613(3) 1 d D U P B 1
F6 F 0.6172(6) -0.1637(6) 0.1640(3) 0.129(3) Uani 0.613(3) 1 d D U P B 1
S3 S 0.6546(2) 0.0388(4) 0.13821(14) 0.0401(11) Uani 0.293(3) 1 d D U P C 2
O9 O 0.7039(5) 0.0232(12) 0.1642(3) 0.054(3) Uani 0.293(3) 1 d D U P C 2
O10 O 0.6562(10) -0.034(2) 0.1038(5) 0.053(5) Uani 0.293(3) 1 d D U P C 2
O11 O 0.6392(13) 0.1611(13) 0.1336(9) 0.073(6) Uani 0.293(3) 1 d D U P C 2
C67 C 0.5869(7) -0.0114(17) 0.1608(5) 0.104(4) Uani 0.293(3) 1 d D U P C 2
F7 F 0.5783(9) -0.1261(16) 0.1590(6) 0.136(6) Uani 0.293(3) 1 d D U P C 2
F8 F 0.5821(10) 0.026(2) 0.1957(6) 0.119(7) Uani 0.293(3) 1 d D U P C 2
F9 F 0.5372(6) 0.0209(19) 0.1405(6) 0.153(6) Uani 0.293(3) 1 d D U P C 2
S4 S 0.6466(13) -0.043(3) 0.1463(9) 0.132(7) Uani 0.095(3) 1 d D U P D 3
O12 O 0.692(2) 0.000(5) 0.1727(16) 0.132(14) Uani 0.095(3) 1 d D U P D 3
O13 O 0.667(3) -0.068(5) 0.1080(13) 0.123(14) Uani 0.095(3) 1 d D U P D 3
O14 O 0.607(2) -0.121(4) 0.1648(16) 0.110(12) Uani 0.095(3) 1 d D U P D 3
C68 C 0.5992(17) 0.086(3) 0.1367(13) 0.133(9) Uani 0.095(3) 1 d D U P D 3
F10 F 0.555(2) 0.063(4) 0.1116(16) 0.119(12) Uani 0.095(3) 1 d D U P D 3
F11 F 0.630(3) 0.173(4) 0.124(2) 0.155(14) Uani 0.095(3) 1 d D U P D 3
F12 F 0.574(2) 0.121(5) 0.1687(15) 0.170(13) Uani 0.095(3) 1 d D U P D 3
O15 O 0.977(2) -0.366(3) 0.2249(13) 0.222(17) Uani 0.217(8) 1 d D U P E -1
C69 C 1.023(2) -0.211(3) 0.1911(10) 0.140(12) Uani 0.217(8) 1 d D U P E -1
H73 H 1.0257 -0.2686 0.1702 0.211 Uiso 0.217(8) 1 calc R U P E -1
H74 H 1.0630 -0.1836 0.1992 0.211 Uiso 0.217(8) 1 calc R U P E -1
H75 H 0.9991 -0.1436 0.1817 0.211 Uiso 0.217(8) 1 calc R U P E -1
C70 C 0.9940(16) -0.266(3) 0.2253(10) 0.190(16) Uani 0.217(8) 1 d D U P E -1
C71 C 0.985(2) -0.186(4) 0.2599(9) 0.143(14) Uani 0.217(8) 1 d D U P E -1
H76 H 0.9693 -0.2318 0.2813 0.215 Uiso 0.217(8) 1 calc R U P E -1
H77 H 0.9567 -0.1237 0.2524 0.215 Uiso 0.217(8) 1 calc R U P E -1
H78 H 1.0231 -0.1507 0.2683 0.215 Uiso 0.217(8) 1 calc R U P E -1
O16 O 0.9678(11) -0.381(3) 0.1646(8) 0.189(10) Uani 0.283(8) 1 d D U P E -2
C72 C 0.964(3) -0.491(3) 0.2233(13) 0.254(19) Uani 0.283(8) 1 d D U P E -2
H79 H 0.9622 -0.5607 0.2065 0.382 Uiso 0.283(8) 1 calc R U P E -2
H80 H 0.9281 -0.4881 0.2386 0.382 Uiso 0.283(8) 1 calc R U P E -2
H81 H 0.9992 -0.4955 0.2409 0.382 Uiso 0.283(8) 1 calc R U P E -2
C73 C 0.9672(12) -0.382(2) 0.1984(9) 0.171(12) Uani 0.283(8) 1 d D U P E -2
C74 C 0.9700(17) -0.265(3) 0.2205(9) 0.128(10) Uani 0.283(8) 1 d D U P E -2
H82 H 0.9744 -0.2005 0.2020 0.192 Uiso 0.283(8) 1 calc R U P E -2
H83 H 1.0042 -0.2656 0.2392 0.192 Uiso 0.283(8) 1 calc R U P E -2
H84 H 0.9333 -0.2542 0.2345 0.192 Uiso 0.283(8) 1 calc R U P E -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O1 1.902(3) . ?
Fe1 O2 1.938(3) . ?
Fe1 O2 2.024(3) 5_755 ?
Fe1 N1 2.159(3) . ?
Fe1 N2 2.199(3) . ?
Fe1 N3 2.203(3) . ?
O1 C21 1.342(5) . ?
O1 C28 1.37(2) . ?
O2 Fe1 2.024(3) 5_755 ?
O2 H1 0.81(2) . ?
N1 C8 1.474(5) . ?
N1 C1 1.476(5) . ?
N1 C15 1.513(5) . ?
C1 C2 1.486(6) . ?
C1 H2 0.9900 . ?
C1 H3 0.9900 . ?
C2 N2 1.351(5) . ?
C2 C3 1.390(6) . ?
C3 C4 1.368(6) . ?
C3 H4 0.9500 . ?
C4 C5 1.381(6) . ?
C4 H5 0.9500 . ?
C5 C6 1.388(6) . ?
C5 H6 0.9500 . ?
C6 N2 1.359(5) . ?
C6 C7 1.500(6) . ?
C7 H7 0.9800 . ?
C7 H8 0.9800 . ?
C7 H9 0.9800 . ?
C8 C9 1.485(6) . ?
C8 H10 0.9900 . ?
C8 H11 0.9900 . ?
C9 N3 1.356(5) . ?
C9 C10 1.391(6) . ?
C10 C11 1.376(7) . ?
C10 H12 0.9500 . ?
C11 C12 1.390(7) . ?
C11 H13 0.9500 . ?
C12 C13 1.396(6) . ?
C12 H14 0.9500 . ?
C13 N3 1.346(5) . ?
C13 C14 1.487(6) . ?
C14 H15 0.9800 . ?
C14 H16 0.9800 . ?
C14 H17 0.9800 . ?
C15 C23 1.25(3) . ?
C15 C16 1.499(6) . ?
C15 H18 0.9900 . ?
C15 H19 0.9900 . ?
C15 H20 0.9900 . ?
C15 H21 0.9900 . ?
C16 C17 1.385(6) . ?
C16 C21 1.411(6) . ?
C17 C18 1.392(8) . ?
C17 H22 0.9500 . ?
C18 C19 1.365(8) . ?
C18 H23 0.9500 . ?
C19 C20 1.396(7) . ?
C19 H24 0.9500 . ?
C20 C21 1.400(7) . ?
C20 C22 1.509(7) . ?
C22 N4 1.529(6) . ?
C22 H25 0.9900 . ?
C22 H26 0.9900 . ?
C23 C24 1.38(2) . ?
C23 C28 1.408(19) . ?
C24 C25 1.38(2) . ?
C24 H27 0.9500 . ?
C25 C26 1.37(2) . ?
C25 H28 0.9500 . ?
C26 C27 1.414(19) . ?
C26 H29 0.9500 . ?
C27 C28 1.397(19) . ?
C27 C29 1.51(2) . ?
C29 N4 1.68(6) . ?
C29 H30 0.9900 . ?
C29 H31 0.9900 . ?
N4 C37 1.37(4) . ?
N4 C44 1.41(4) . ?
N4 C58 1.45(2) . ?
N4 C30 1.525(13) . ?
N4 C51 1.54(2) . ?
N4 H32 1.0000 . ?
C30 C31 1.493(9) . ?
C30 H33 0.9900 . ?
C30 H34 0.9900 . ?
C31 N5 1.338(8) . ?
C31 C32 1.389(9) . ?
C32 C33 1.386(10) . ?
C32 H35 0.9500 . ?
C33 C34 1.374(12) . ?
C33 H36 0.9500 . ?
C34 C35 1.388(11) . ?
C34 H37 0.9500 . ?
C35 N5 1.354(8) . ?
C35 C36 1.488(11) . ?
C36 H38 0.9800 . ?
C36 H39 0.9800 . ?
C36 H40 0.9800 . ?
C37 C38 1.496(15) . ?
C37 H41 0.9900 . ?
C37 H42 0.9900 . ?
C38 N6 1.342(16) . ?
C38 C39 1.392(16) . ?
C39 C40 1.383(17) . ?
C39 H43 0.9500 . ?
C40 C41 1.383(18) . ?
C40 H44 0.9500 . ?
C41 C42 1.381(17) . ?
C41 H45 0.9500 . ?
C42 N6 1.358(15) . ?
C42 C43 1.490(17) . ?
C43 H46 0.9800 . ?
C43 H47 0.9800 . ?
C43 H48 0.9800 . ?
C44 C45 1.491(16) . ?
C44 H49 0.9900 . ?
C44 H50 0.9900 . ?
C45 N7 1.339(16) . ?
C45 C46 1.386(16) . ?
C46 C47 1.374(18) . ?
C46 H51 0.9500 . ?
C47 C48 1.376(19) . ?
C47 H52 0.9500 . ?
C48 C49 1.393(18) . ?
C48 H53 0.9500 . ?
C49 N7 1.364(16) . ?
C49 C50 1.480(18) . ?
C50 H54 0.9800 . ?
C50 H55 0.9800 . ?
C50 H56 0.9800 . ?
C51 C52 1.494(12) . ?
C51 H57 0.9900 . ?
C51 H58 0.9900 . ?
C52 N8 1.335(11) . ?
C52 C53 1.385(12) . ?
C53 C54 1.376(13) . ?
C53 H59 0.9500 . ?
C54 C55 1.380(15) . ?
C54 H60 0.9500 . ?
C55 C56 1.399(14) . ?
C55 H61 0.9500 . ?
C56 N8 1.346(11) . ?
C56 C57 1.490(14) . ?
C57 H62 0.9800 . ?
C57 H63 0.9800 . ?
C57 H64 0.9800 . ?
C58 C59 1.492(11) . ?
C58 H65 0.9900 . ?
C58 H66 0.9900 . ?
C59 N9 1.329(12) . ?
C59 C60 1.403(12) . ?
C60 C61 1.393(13) . ?
C60 H67 0.9500 . ?
C61 C62 1.384(15) . ?
C61 H68 0.9500 . ?
C62 C63 1.386(14) . ?
C62 H69 0.9500 . ?
C63 N9 1.348(11) . ?
C63 C64 1.487(14) . ?
C64 H70 0.9800 . ?
C64 H71 0.9800 . ?
C64 H72 0.9800 . ?
S1 O3 1.424(3) . ?
S1 O4 1.439(3) . ?
S1 O5 1.440(3) . ?
S1 C65 1.820(5) . ?
C65 F2 1.326(6) . ?
C65 F1 1.332(6) . ?
C65 F3 1.332(6) . ?
S2 O6 1.429(8) . ?
S2 O7 1.431(8) . ?
S2 O8 1.445(7) . ?
S2 C66 1.845(9) . ?
C66 F4 1.291(11) . ?
C66 F6 1.293(10) . ?
C66 F5 1.301(12) . ?
S3 O9 1.406(10) . ?
S3 O11 1.441(14) . ?
S3 O10 1.446(13) . ?
S3 C67 1.829(13) . ?
C67 F8 1.281(16) . ?
C67 F7 1.321(16) . ?
C67 F9 1.345(16) . ?
S4 O12 1.425(17) . ?
S4 O14 1.433(17) . ?
S4 O13 1.438(17) . ?
S4 C68 1.837(17) . ?
C68 F11 1.294(18) . ?
C68 F10 1.314(18) . ?
C68 F12 1.319(18) . ?
O15 C70 1.196(18) . ?
C69 C70 1.503(19) . ?
C69 H73 0.9800 . ?
C69 H74 0.9800 . ?
C69 H75 0.9800 . ?
C70 C71 1.517(19) . ?
C71 H76 0.9800 . ?
C71 H77 0.9800 . ?
C71 H78 0.9800 . ?
O16 C73 1.163(18) . ?
C72 C73 1.513(18) . ?
C72 H79 0.9800 . ?
C72 H80 0.9800 . ?
C72 H81 0.9800 . ?
C73 C74 1.532(18) . ?
C74 H82 0.9800 . ?
C74 H83 0.9800 . ?
C74 H84 0.9800 . ?

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
O1 Fe1 O2 101.78(11) . . ?
O1 Fe1 O2 176.03(11) . 5_755 ?
O2 Fe1 O2 74.42(12) . 5_755 ?
O1 Fe1 N1 94.24(12) . . ?
O2 Fe1 N1 163.93(12) . . ?
O2 Fe1 N1 89.60(11) 5_755 . ?
O1 Fe1 N2 88.75(12) . . ?
O2 Fe1 N2 104.59(12) . . ?
O2 Fe1 N2 91.13(11) 5_755 . ?
N1 Fe1 N2 76.86(12) . . ?
O1 Fe1 N3 91.63(12) . . ?
O2 Fe1 N3 101.18(12) . . ?
O2 Fe1 N3 90.24(12) 5_755 . ?
N1 Fe1 N3 76.77(13) . . ?
N2 Fe1 N3 153.58(12) . . ?
C21 O1 Fe1 123.9(3) . . ?
C28 O1 Fe1 120.5(12) . . ?
Fe1 O2 Fe1 105.58(12) . 5_755 ?
Fe1 O2 H1 119(3) . . ?
Fe1 O2 H1 135(3) 5_755 . ?
C8 N1 C1 111.9(3) . . ?
C8 N1 C15 108.6(3) . . ?
C1 N1 C15 110.8(3) . . ?
C8 N1 Fe1 107.7(2) . . ?
C1 N1 Fe1 108.9(2) . . ?
C15 N1 Fe1 108.7(2) . . ?
N1 C1 C2 112.4(3) . . ?
N1 C1 H2 109.1 . . ?
C2 C1 H2 109.1 . . ?
N1 C1 H3 109.1 . . ?
C2 C1 H3 109.1 . . ?
H2 C1 H3 107.9 . . ?
N2 C2 C3 121.6(4) . . ?
N2 C2 C1 116.8(4) . . ?
C3 C2 C1 121.6(4) . . ?
C4 C3 C2 119.7(4) . . ?
C4 C3 H4 120.2 . . ?
C2 C3 H4 120.2 . . ?
C3 C4 C5 118.9(4) . . ?
C3 C4 H5 120.5 . . ?
C5 C4 H5 120.5 . . ?
C4 C5 C6 119.9(4) . . ?
C4 C5 H6 120.1 . . ?
C6 C5 H6 120.1 . . ?
N2 C6 C5 120.9(4) . . ?
N2 C6 C7 118.6(3) . . ?
C5 C6 C7 120.5(4) . . ?
C2 N2 C6 118.8(3) . . ?
C2 N2 Fe1 113.7(3) . . ?
C6 N2 Fe1 127.5(3) . . ?
C6 C7 H7 109.5 . . ?
C6 C7 H8 109.5 . . ?
H7 C7 H8 109.5 . . ?
C6 C7 H9 109.5 . . ?
H7 C7 H9 109.5 . . ?
H8 C7 H9 109.5 . . ?
N1 C8 C9 111.3(3) . . ?
N1 C8 H10 109.4 . . ?
C9 C8 H10 109.4 . . ?
N1 C8 H11 109.4 . . ?
C9 C8 H11 109.4 . . ?
H10 C8 H11 108.0 . . ?
N3 C9 C10 121.8(4) . . ?
N3 C9 C8 117.0(4) . . ?
C10 C9 C8 121.2(4) . . ?
C11 C10 C9 118.3(5) . . ?
C11 C10 H12 120.8 . . ?
C9 C10 H12 120.8 . . ?
C10 C11 C12 119.9(4) . . ?
C10 C11 H13 120.1 . . ?
C12 C11 H13 120.1 . . ?
C11 C12 C13 119.7(5) . . ?
C11 C12 H14 120.1 . . ?
C13 C12 H14 120.1 . . ?
N3 C13 C12 120.0(4) . . ?
N3 C13 C14 119.4(4) . . ?
C12 C13 C14 120.6(4) . . ?
C13 N3 C9 120.2(4) . . ?
C13 N3 Fe1 127.2(3) . . ?
C9 N3 Fe1 112.6(3) . . ?
C13 C14 H15 109.5 . . ?
C13 C14 H16 109.5 . . ?
H15 C14 H16 109.5 . . ?
C13 C14 H17 109.5 . . ?
H15 C14 H17 109.5 . . ?
H16 C14 H17 109.5 . . ?
C23 C15 N1 125.6(14) . . ?
C16 C15 N1 117.8(3) . . ?
C16 C15 H18 107.9 . . ?
N1 C15 H18 107.9 . . ?
C16 C15 H19 107.9 . . ?
N1 C15 H19 107.9 . . ?
H18 C15 H19 107.2 . . ?
C23 C15 H20 105.9 . . ?
N1 C15 H20 105.9 . . ?
C23 C15 H21 105.9 . . ?
N1 C15 H21 105.9 . . ?
H20 C15 H21 106.2 . . ?
C17 C16 C21 119.7(4) . . ?
C17 C16 C15 120.0(4) . . ?
C21 C16 C15 120.0(4) . . ?
C16 C17 C18 120.2(5) . . ?
C16 C17 H22 119.9 . . ?
C18 C17 H22 119.9 . . ?
C19 C18 C17 120.6(5) . . ?
C19 C18 H23 119.7 . . ?
C17 C18 H23 119.7 . . ?
C18 C19 C20 120.4(5) . . ?
C18 C19 H24 119.8 . . ?
C20 C19 H24 119.8 . . ?
C19 C20 C21 119.9(4) . . ?
C19 C20 C22 119.2(5) . . ?
C21 C20 C22 120.8(4) . . ?
O1 C21 C20 121.8(4) . . ?
O1 C21 C16 119.2(4) . . ?
C20 C21 C16 119.1(4) . . ?
C20 C22 N4 111.0(4) . . ?
C20 C22 H25 109.4 . . ?
N4 C22 H25 109.4 . . ?
C20 C22 H26 109.4 . . ?
N4 C22 H26 109.4 . . ?
H25 C22 H26 108.0 . . ?
C15 C23 C24 119(2) . . ?
C15 C23 C28 121(2) . . ?
C24 C23 C28 119(2) . . ?
C25 C24 C23 120(2) . . ?
C25 C24 H27 119.8 . . ?
C23 C24 H27 119.8 . . ?
C26 C25 C24 122(2) . . ?
C26 C25 H28 119.2 . . ?
C24 C25 H28 119.2 . . ?
C25 C26 C27 119(2) . . ?
C25 C26 H29 120.5 . . ?
C27 C26 H29 120.5 . . ?
C28 C27 C26 119.3(19) . . ?
C28 C27 C29 120(2) . . ?
C26 C27 C29 120(2) . . ?
O1 C28 C27 116.3(18) . . ?
O1 C28 C23 123.4(19) . . ?
C27 C28 C23 120(2) . . ?
C27 C29 N4 119(4) . . ?
C27 C29 H30 107.6 . . ?
N4 C29 H30 107.6 . . ?
C27 C29 H31 107.6 . . ?
N4 C29 H31 107.6 . . ?
H30 C29 H31 107.0 . . ?
C44 N4 C58 126.6(16) . . ?
C30 N4 C22 111.9(6) . . ?
C30 N4 C51 113.5(11) . . ?
C22 N4 C51 105.8(7) . . ?
C44 N4 C29 106(2) . . ?
C58 N4 C29 113.9(17) . . ?
C30 N4 H32 108.5 . . ?
C22 N4 H32 108.5 . . ?
C51 N4 H32 108.5 . . ?
C31 C30 N4 109.2(7) . . ?
C31 C30 H33 109.8 . . ?
N4 C30 H33 109.8 . . ?
C31 C30 H34 109.8 . . ?
N4 C30 H34 109.8 . . ?
H33 C30 H34 108.3 . . ?
N5 C31 C32 123.4(7) . . ?
N5 C31 C30 117.0(7) . . ?
C32 C31 C30 119.6(7) . . ?
C33 C32 C31 117.8(8) . . ?
C33 C32 H35 121.1 . . ?
C31 C32 H35 121.1 . . ?
C34 C33 C32 120.1(8) . . ?
C34 C33 H36 120.0 . . ?
C32 C33 H36 120.0 . . ?
C33 C34 C35 118.5(8) . . ?
C33 C34 H37 120.8 . . ?
C35 C34 H37 120.8 . . ?
N5 C35 C34 122.5(8) . . ?
N5 C35 C36 115.4(8) . . ?
C34 C35 C36 122.0(8) . . ?
C31 N5 C35 117.7(7) . . ?
C35 C36 H38 109.5 . . ?
C35 C36 H39 109.5 . . ?
H38 C36 H39 109.5 . . ?
C35 C36 H40 109.5 . . ?
H38 C36 H40 109.5 . . ?
H39 C36 H40 109.5 . . ?
N4 C37 C38 115(2) . . ?
N4 C37 H41 108.6 . . ?
C38 C37 H41 108.6 . . ?
N4 C37 H42 108.6 . . ?
C38 C37 H42 108.6 . . ?
H41 C37 H42 107.6 . . ?
N6 C38 C39 126.2(17) . . ?
N6 C38 C37 113.9(17) . . ?
C39 C38 C37 119.9(19) . . ?
C40 C39 C38 117.9(19) . . ?
C40 C39 H43 121.0 . . ?
C38 C39 H43 121.0 . . ?
C39 C40 C41 117.0(19) . . ?
C39 C40 H44 121.5 . . ?
C41 C40 H44 121.5 . . ?
C42 C41 C40 121.4(18) . . ?
C42 C41 H45 119.3 . . ?
C40 C41 H45 119.3 . . ?
N6 C42 C41 122.6(18) . . ?
N6 C42 C43 113.0(19) . . ?
C41 C42 C43 124(2) . . ?
C38 N6 C42 114.6(17) . . ?
C42 C43 H46 109.5 . . ?
C42 C43 H47 109.5 . . ?
H46 C43 H47 109.5 . . ?
C42 C43 H48 109.5 . . ?
H46 C43 H48 109.5 . . ?
H47 C43 H48 109.5 . . ?
N4 C44 C45 123(2) . . ?
N4 C44 H49 106.6 . . ?
C45 C44 H49 106.6 . . ?
N4 C44 H50 106.6 . . ?
C45 C44 H50 106.6 . . ?
H49 C44 H50 106.6 . . ?
N7 C45 C46 126.6(18) . . ?
N7 C45 C44 115.3(19) . . ?
C46 C45 C44 118.1(19) . . ?
C47 C46 C45 117(2) . . ?
C47 C46 H51 121.3 . . ?
C45 C46 H51 121.3 . . ?
C46 C47 C48 119(2) . . ?
C46 C47 H52 120.6 . . ?
C48 C47 H52 120.6 . . ?
C47 C48 C49 119.8(19) . . ?
C47 C48 H53 120.1 . . ?
C49 C48 H53 120.1 . . ?
N7 C49 C48 122.8(18) . . ?
N7 C49 C50 113(2) . . ?
C48 C49 C50 124(2) . . ?
C45 N7 C49 114.3(18) . . ?
C49 C50 H54 109.5 . . ?
C49 C50 H55 109.5 . . ?
H54 C50 H55 109.5 . . ?
C49 C50 H56 109.5 . . ?
H54 C50 H56 109.5 . . ?
H55 C50 H56 109.5 . . ?
C52 C51 N4 110.2(11) . . ?
C52 C51 H57 109.6 . . ?
N4 C51 H57 109.6 . . ?
C52 C51 H58 109.6 . . ?
N4 C51 H58 109.6 . . ?
H57 C51 H58 108.1 . . ?
N8 C52 C53 123.9(10) . . ?
N8 C52 C51 113.9(12) . . ?
C53 C52 C51 122.1(12) . . ?
C54 C53 C52 117.4(11) . . ?
C54 C53 H59 121.3 . . ?
C52 C53 H59 121.3 . . ?
C53 C54 C55 119.6(11) . . ?
C53 C54 H60 120.2 . . ?
C55 C54 H60 120.2 . . ?
C54 C55 C56 119.4(11) . . ?
C54 C55 H61 120.3 . . ?
C56 C55 H61 120.3 . . ?
N8 C56 C55 120.8(11) . . ?
N8 C56 C57 116.6(11) . . ?
C55 C56 C57 121.9(11) . . ?
C52 N8 C56 118.4(10) . . ?
C56 C57 H62 109.5 . . ?
C56 C57 H63 109.5 . . ?
H62 C57 H63 109.5 . . ?
C56 C57 H64 109.5 . . ?
H62 C57 H64 109.5 . . ?
H63 C57 H64 109.5 . . ?
N4 C58 C59 111.8(13) . . ?
N4 C58 H65 109.3 . . ?
C59 C58 H65 109.3 . . ?
N4 C58 H66 109.3 . . ?
C59 C58 H66 109.3 . . ?
H65 C58 H66 107.9 . . ?
N9 C59 C60 123.7(10) . . ?
N9 C59 C58 116.1(11) . . ?
C60 C59 C58 120.2(11) . . ?
C61 C60 C59 116.7(11) . . ?
C61 C60 H67 121.6 . . ?
C59 C60 H67 121.6 . . ?
C62 C61 C60 119.6(11) . . ?
C62 C61 H68 120.2 . . ?
C60 C61 H68 120.2 . . ?
C61 C62 C63 119.5(11) . . ?
C61 C62 H69 120.2 . . ?
C63 C62 H69 120.2 . . ?
N9 C63 C62 121.0(11) . . ?
N9 C63 C64 116.3(11) . . ?
C62 C63 C64 121.8(11) . . ?
C59 N9 C63 118.6(10) . . ?
C63 C64 H70 109.5 . . ?
C63 C64 H71 109.5 . . ?
H70 C64 H71 109.5 . . ?
C63 C64 H72 109.5 . . ?
H70 C64 H72 109.5 . . ?
H71 C64 H72 109.5 . . ?
O3 S1 O4 116.47(19) . . ?
O3 S1 O5 113.99(19) . . ?
O4 S1 O5 114.3(2) . . ?
O3 S1 C65 103.8(2) . . ?
O4 S1 C65 102.8(2) . . ?
O5 S1 C65 103.1(2) . . ?
F2 C65 F1 108.2(4) . . ?
F2 C65 F3 108.0(4) . . ?
F1 C65 F3 108.1(4) . . ?
F2 C65 S1 111.3(3) . . ?
F1 C65 S1 110.7(4) . . ?
F3 C65 S1 110.4(3) . . ?
O6 S2 O7 114.6(7) . . ?
O6 S2 O8 112.4(6) . . ?
O7 S2 O8 116.4(5) . . ?
O6 S2 C66 103.4(7) . . ?
O7 S2 C66 104.3(6) . . ?
O8 S2 C66 103.7(5) . . ?
F4 C66 F6 111.2(9) . . ?
F4 C66 F5 103.0(9) . . ?
F6 C66 F5 102.9(9) . . ?
F4 C66 S2 115.4(8) . . ?
F6 C66 S2 112.8(7) . . ?
F5 C66 S2 110.3(7) . . ?
O9 S3 O11 111.9(12) . . ?
O9 S3 O10 113.7(11) . . ?
O11 S3 O10 118.4(14) . . ?
O9 S3 C67 109.9(9) . . ?
O11 S3 C67 98.5(14) . . ?
O10 S3 C67 102.5(10) . . ?
F8 C67 F7 110.8(17) . . ?
F8 C67 F9 107.1(17) . . ?
F7 C67 F9 97.4(16) . . ?
F8 C67 S3 113.3(14) . . ?
F7 C67 S3 114.3(12) . . ?
F9 C67 S3 112.6(13) . . ?
O12 S4 O14 112(2) . . ?
O12 S4 O13 114(2) . . ?
O14 S4 O13 120(2) . . ?
O12 S4 C68 104(2) . . ?
O14 S4 C68 102.0(18) . . ?
O13 S4 C68 101.5(19) . . ?
F11 C68 F10 110(3) . . ?
F11 C68 F12 107(3) . . ?
F10 C68 F12 106(2) . . ?
F11 C68 S4 111(2) . . ?
F10 C68 S4 112(2) . . ?
F12 C68 S4 111(2) . . ?
C70 C69 H73 109.5 . . ?
C70 C69 H74 109.5 . . ?
H73 C69 H74 109.5 . . ?
C70 C69 H75 109.5 . . ?
H73 C69 H75 109.5 . . ?
H74 C69 H75 109.5 . . ?
O15 C70 C69 122(2) . . ?
O15 C70 C71 122(2) . . ?
C69 C70 C71 115.9(17) . . ?
C70 C71 H76 109.5 . . ?
C70 C71 H77 109.5 . . ?
H76 C71 H77 109.5 . . ?
C70 C71 H78 109.5 . . ?
H76 C71 H78 109.5 . . ?
H77 C71 H78 109.5 . . ?
C73 C72 H79 109.5 . . ?
C73 C72 H80 109.5 . . ?
H79 C72 H80 109.5 . . ?
C73 C72 H81 109.5 . . ?
H79 C72 H81 109.5 . . ?
H80 C72 H81 109.5 . . ?
O16 C73 C72 125(2) . . ?
O16 C73 C74 118.8(19) . . ?
C72 C73 C74 115.9(17) . . ?
C73 C74 H82 109.5 . . ?
C73 C74 H83 109.5 . . ?
H82 C74 H83 109.5 . . ?
C73 C74 H84 109.5 . . ?
H82 C74 H84 109.5 . . ?
H83 C74 H84 109.5 . . ?

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
C8 N1 C1 C2 155.1(3) . . . . ?
C15 N1 C1 C2 -83.4(4) . . . . ?
Fe1 N1 C1 C2 36.1(4) . . . . ?
N1 C1 C2 N2 -22.5(5) . . . . ?
N1 C1 C2 C3 159.1(3) . . . . ?
N2 C2 C3 C4 -1.0(6) . . . . ?
C1 C2 C3 C4 177.3(4) . . . . ?
C2 C3 C4 C5 3.4(6) . . . . ?
C3 C4 C5 C6 -2.1(6) . . . . ?
C4 C5 C6 N2 -1.7(6) . . . . ?
C4 C5 C6 C7 177.2(4) . . . . ?
C3 C2 N2 C6 -2.7(5) . . . . ?
C1 C2 N2 C6 178.8(3) . . . . ?
C3 C2 N2 Fe1 175.6(3) . . . . ?
C1 C2 N2 Fe1 -2.9(4) . . . . ?
C5 C6 N2 C2 4.1(5) . . . . ?
C7 C6 N2 C2 -174.8(3) . . . . ?
C5 C6 N2 Fe1 -174.0(3) . . . . ?
C7 C6 N2 Fe1 7.1(5) . . . . ?
C1 N1 C8 C9 -160.7(3) . . . . ?
C15 N1 C8 C9 76.5(4) . . . . ?
Fe1 N1 C8 C9 -41.0(4) . . . . ?
N1 C8 C9 N3 27.2(5) . . . . ?
N1 C8 C9 C10 -155.3(4) . . . . ?
N3 C9 C10 C11 1.1(6) . . . . ?
C8 C9 C10 C11 -176.3(4) . . . . ?
C9 C10 C11 C12 -1.9(7) . . . . ?
C10 C11 C12 C13 -0.1(7) . . . . ?
C11 C12 C13 N3 3.1(7) . . . . ?
C11 C12 C13 C14 -176.3(4) . . . . ?
C12 C13 N3 C9 -3.9(6) . . . . ?
C14 C13 N3 C9 175.5(4) . . . . ?
C12 C13 N3 Fe1 174.1(3) . . . . ?
C14 C13 N3 Fe1 -6.5(5) . . . . ?
C10 C9 N3 C13 1.8(6) . . . . ?
C8 C9 N3 C13 179.3(3) . . . . ?
C10 C9 N3 Fe1 -176.5(3) . . . . ?
C8 C9 N3 Fe1 1.0(4) . . . . ?
C8 N1 C15 C23 -78.5(17) . . . . ?
C1 N1 C15 C23 158.1(16) . . . . ?
Fe1 N1 C15 C23 38.4(17) . . . . ?
C8 N1 C15 C16 -165.1(4) . . . . ?
C1 N1 C15 C16 71.5(5) . . . . ?
Fe1 N1 C15 C16 -48.2(4) . . . . ?
C23 C15 C16 C17 113.5(14) . . . . ?
N1 C15 C16 C17 -125.2(4) . . . . ?
C23 C15 C16 C21 -60.6(13) . . . . ?
N1 C15 C16 C21 60.7(6) . . . . ?
C21 C16 C17 C18 1.5(7) . . . . ?
C15 C16 C17 C18 -172.6(5) . . . . ?
C16 C17 C18 C19 0.5(8) . . . . ?
C17 C18 C19 C20 -0.7(8) . . . . ?
C18 C19 C20 C21 -1.3(8) . . . . ?
C18 C19 C20 C22 175.6(5) . . . . ?
C28 O1 C21 C20 -113.4(12) . . . . ?
Fe1 O1 C21 C20 136.2(4) . . . . ?
C28 O1 C21 C16 66.7(12) . . . . ?
Fe1 O1 C21 C16 -43.6(5) . . . . ?
C19 C20 C21 O1 -176.6(4) . . . . ?
C22 C20 C21 O1 6.6(6) . . . . ?
C19 C20 C21 C16 3.3(7) . . . . ?
C22 C20 C21 C16 -173.5(4) . . . . ?
C17 C16 C21 O1 176.4(4) . . . . ?
C15 C16 C21 O1 -9.4(6) . . . . ?
C17 C16 C21 C20 -3.4(7) . . . . ?
C15 C16 C21 C20 170.7(4) . . . . ?
C19 C20 C22 N4 -86.3(6) . . . . ?
C21 C20 C22 N4 90.5(5) . . . . ?
C16 C15 C23 C24 -117(2) . . . . ?
N1 C15 C23 C24 131.1(18) . . . . ?
C16 C15 C23 C28 56(2) . . . . ?
N1 C15 C23 C28 -56(3) . . . . ?
C15 C23 C24 C25 172(3) . . . . ?
C28 C23 C24 C25 -1(2) . . . . ?
C23 C24 C25 C26 -3(2) . . . . ?
C24 C25 C26 C27 8(4) . . . . ?
C25 C26 C27 C28 -9(5) . . . . ?
C25 C26 C27 C29 -179(4) . . . . ?
C21 O1 C28 C27 105(3) . . . . ?
Fe1 O1 C28 C27 -139(2) . . . . ?
C21 O1 C28 C23 -81(3) . . . . ?
Fe1 O1 C28 C23 34(3) . . . . ?
C26 C27 C28 O1 179(3) . . . . ?
C29 C27 C28 O1 -12(5) . . . . ?
C26 C27 C28 C23 5(5) . . . . ?
C29 C27 C28 C23 175(3) . . . . ?
C15 C23 C28 O1 14(4) . . . . ?
C24 C23 C28 O1 -173(3) . . . . ?
C15 C23 C28 C27 -173(3) . . . . ?
C24 C23 C28 C27 0(4) . . . . ?
C28 C27 C29 N4 -84(4) . . . . ?
C26 C27 C29 N4 86(4) . . . . ?
C20 C22 N4 C37 -61.8(14) . . . . ?
C20 C22 N4 C44 39(4) . . . . ?
C20 C22 N4 C58 170.1(11) . . . . ?
C20 C22 N4 C30 -72.8(6) . . . . ?
C20 C22 N4 C51 163.1(12) . . . . ?
C20 C22 N4 C29 -69.8(14) . . . . ?
C27 C29 N4 C37 -76(9) . . . . ?
C27 C29 N4 C44 48(3) . . . . ?
C27 C29 N4 C58 -169(2) . . . . ?
C27 C29 N4 C30 -119(8) . . . . ?
C27 C29 N4 C22 73(3) . . . . ?
C27 C29 N4 C51 -173(2) . . . . ?
C37 N4 C30 C31 3(16) . . . . ?
C44 N4 C30 C31 63.2(16) . . . . ?
C58 N4 C30 C31 -148.4(8) . . . . ?
C22 N4 C30 C31 90.3(7) . . . . ?
C51 N4 C30 C31 -150.0(9) . . . . ?
C29 N4 C30 C31 78(7) . . . . ?
N4 C30 C31 N5 20.6(9) . . . . ?
N4 C30 C31 C32 -160.8(8) . . . . ?
N5 C31 C32 C33 -3.1(11) . . . . ?
C30 C31 C32 C33 178.4(7) . . . . ?
C31 C32 C33 C34 0.0(13) . . . . ?
C32 C33 C34 C35 2.1(15) . . . . ?
C33 C34 C35 N5 -1.5(16) . . . . ?
C33 C34 C35 C36 177.6(10) . . . . ?
C32 C31 N5 C35 3.8(12) . . . . ?
C30 C31 N5 C35 -177.7(7) . . . . ?
C34 C35 N5 C31 -1.4(14) . . . . ?
C36 C35 N5 C31 179.5(9) . . . . ?
C44 N4 C37 C38 62(3) . . . . ?
C58 N4 C37 C38 -143.6(19) . . . . ?
C30 N4 C37 C38 -173(19) . . . . ?
C22 N4 C37 C38 89(3) . . . . ?
C51 N4 C37 C38 -144.4(17) . . . . ?
C29 N4 C37 C38 122(11) . . . . ?
N4 C37 C38 N6 19(4) . . . . ?
N4 C37 C38 C39 -161(4) . . . . ?
N6 C38 C39 C40 0(3) . . . . ?
C37 C38 C39 C40 -180(2) . . . . ?
C38 C39 C40 C41 -2(5) . . . . ?
C39 C40 C41 C42 0(6) . . . . ?
C40 C41 C42 N6 4(6) . . . . ?
C40 C41 C42 C43 173(4) . . . . ?
C39 C38 N6 C42 4(5) . . . . ?
C37 C38 N6 C42 -176(3) . . . . ?
C41 C42 N6 C38 -6(6) . . . . ?
C43 C42 N6 C38 -175(3) . . . . ?
C37 N4 C44 C45 -68(3) . . . . ?
C58 N4 C44 C45 141.9(18) . . . . ?
C30 N4 C44 C45 -77(3) . . . . ?
C22 N4 C44 C45 -157(6) . . . . ?
C51 N4 C44 C45 138(2) . . . . ?
C29 N4 C44 C45 -81(3) . . . . ?
N4 C44 C45 N7 -13(3) . . . . ?
N4 C44 C45 C46 168(3) . . . . ?
N7 C45 C46 C47 1(3) . . . . ?
C44 C45 C46 C47 180(2) . . . . ?
C45 C46 C47 C48 -1(5) . . . . ?
C46 C47 C48 C49 4(6) . . . . ?
C47 C48 C49 N7 -8(6) . . . . ?
C47 C48 C49 C50 180(4) . . . . ?
C46 C45 N7 C49 -5(4) . . . . ?
C44 C45 N7 C49 177(2) . . . . ?
C48 C49 N7 C45 8(5) . . . . ?
C50 C49 N7 C45 -179(3) . . . . ?
C37 N4 C51 C52 55(3) . . . . ?
C44 N4 C51 C52 -152.3(19) . . . . ?
C58 N4 C51 C52 50(8) . . . . ?
C30 N4 C51 C52 60.6(16) . . . . ?
C22 N4 C51 C52 -176.3(11) . . . . ?
C29 N4 C51 C52 73(2) . . . . ?
N4 C51 C52 N8 44.9(17) . . . . ?
N4 C51 C52 C53 -135(2) . . . . ?
N8 C52 C53 C54 5.4(19) . . . . ?
C51 C52 C53 C54 -175.0(13) . . . . ?
C52 C53 C54 C55 -6(2) . . . . ?
C53 C54 C55 C56 5(3) . . . . ?
C54 C55 C56 N8 -4(3) . . . . ?
C54 C55 C56 C57 -173.9(19) . . . . ?
C53 C52 N8 C56 -4(2) . . . . ?
C51 C52 N8 C56 176.4(13) . . . . ?
C55 C56 N8 C52 3(2) . . . . ?
C57 C56 N8 C52 173.7(15) . . . . ?
C37 N4 C58 C59 68(3) . . . . ?
C44 N4 C58 C59 -142(2) . . . . ?
C30 N4 C58 C59 72.8(13) . . . . ?
C22 N4 C58 C59 -165.8(8) . . . . ?
C51 N4 C58 C59 -117(10) . . . . ?
C29 N4 C58 C59 84(2) . . . . ?
N4 C58 C59 N9 11.2(16) . . . . ?
N4 C58 C59 C60 -170.4(18) . . . . ?
N9 C59 C60 C61 1.1(18) . . . . ?
C58 C59 C60 C61 -177.2(12) . . . . ?
C59 C60 C61 C62 -2(2) . . . . ?
C60 C61 C62 C63 -3(3) . . . . ?
C61 C62 C63 N9 10(3) . . . . ?
C61 C62 C63 C64 178.6(17) . . . . ?
C60 C59 N9 C63 5(2) . . . . ?
C58 C59 N9 C63 -176.4(12) . . . . ?
C62 C63 N9 C59 -11(2) . . . . ?
C64 C63 N9 C59 179.8(15) . . . . ?
O3 S1 C65 F2 -56.3(4) . . . . ?
O4 S1 C65 F2 -178.1(4) . . . . ?
O5 S1 C65 F2 62.8(4) . . . . ?
O3 S1 C65 F1 -176.7(3) . . . . ?
O4 S1 C65 F1 61.6(4) . . . . ?
O5 S1 C65 F1 -57.5(4) . . . . ?
O3 S1 C65 F3 63.6(4) . . . . ?
O4 S1 C65 F3 -58.1(4) . . . . ?
O5 S1 C65 F3 -177.2(3) . . . . ?
O6 S2 C66 F4 178.6(10) . . . . ?
O7 S2 C66 F4 58.4(11) . . . . ?
O8 S2 C66 F4 -64.0(10) . . . . ?
O6 S2 C66 F6 -52.1(11) . . . . ?
O7 S2 C66 F6 -172.3(10) . . . . ?
O8 S2 C66 F6 65.4(10) . . . . ?
O6 S2 C66 F5 62.4(8) . . . . ?
O7 S2 C66 F5 -57.8(8) . . . . ?
O8 S2 C66 F5 179.8(6) . . . . ?
O9 S3 C67 F8 47(2) . . . . ?
O11 S3 C67 F8 -70(2) . . . . ?
O10 S3 C67 F8 168(2) . . . . ?
O9 S3 C67 F7 -81.5(16) . . . . ?
O11 S3 C67 F7 161.4(18) . . . . ?
O10 S3 C67 F7 40(2) . . . . ?
O9 S3 C67 F9 168.5(13) . . . . ?
O11 S3 C67 F9 51.4(18) . . . . ?
O10 S3 C67 F9 -70.3(18) . . . . ?
O12 S4 C68 F11 55(3) . . . . ?
O14 S4 C68 F11 172(4) . . . . ?
O13 S4 C68 F11 -63(4) . . . . ?
O12 S4 C68 F10 178.0(18) . . . . ?
O14 S4 C68 F10 -65(3) . . . . ?
O13 S4 C68 F10 60(3) . . . . ?
O12 S4 C68 F12 -64(3) . . . . ?
O14 S4 C68 F12 53(4) . . . . ?
O13 S4 C68 F12 178(4) . . . . ?

_refine_diff_density_max         0.521
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.073

_shelxl_version_number           2014-3


_chemical_properties_physical    Air-sensitive
