# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_mo_om376_0m
_database_code_depnum_ccdc_archive 'CCDC 1437219'
_audit_update_record             
;
2015-11-16 deposited with the CCDC.
2016-01-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C160 H156 B8 Br8 F32 Fe4 N38 O9'
_chemical_formula_weight         4312.39

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'
O O 0.0106 0.0060 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.8105(17)
_cell_length_b                   15.0739(19)
_cell_length_c                   22.094(3)
_cell_angle_alpha                87.488(4)
_cell_angle_beta                 71.694(4)
_cell_angle_gamma                78.638(4)
_cell_volume                     4590.2(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9890
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      27.19

_exptl_crystal_description       plate
_exptl_crystal_colour            violet
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2166
_exptl_absorpt_coefficient_mu    2.149
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7387
_exptl_absorpt_correction_T_max  0.9002
_exptl_absorpt_process_details   
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_special_details           
; 
 It should be noted that the esd's of the cell dimensions are probably too low;
 they should be multiplied by a factor of 2 to 10
;
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_specimen_support 'magnetic support whith MicroMount'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Microfocus source E025 IuS'
_diffrn_source_type              'Bruker APEX DUO'
_diffrn_source_power             50
_diffrn_source_current           0.6
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_radiation_monochromator  'Quazar MX Multilayer Optics'
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measurement_device_type  'APEX DUO Kappa 4-axis goniometer'
_diffrn_measurement_method       
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            72130
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0543
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         0.97
_diffrn_reflns_theta_max         28.46
_reflns_number_total             22932
_reflns_number_gt                16691
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2 v2011.4-0'
_computing_cell_refinement       'Bruker APEX2 v2011.4-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0330P)²+6.5340P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         22932
_refine_ls_number_parameters     1575
_refine_ls_number_restraints     585
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_ref         0.1015
_refine_ls_wR_factor_gt          0.0920
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.047
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1A Fe 0.80150(3) 0.30498(2) 0.507225(17) 0.01509(8) Uani 1 1 d . . .
Fe1B Fe 0.22582(3) 0.68987(3) 0.004300(18) 0.01889(9) Uani 1 1 d . A .
Br1A Br 1.10153(2) 0.003787(18) 0.386266(14) 0.02470(7) Uani 1 1 d . . .
Br2A Br 0.44479(2) 0.55704(2) 0.623659(16) 0.03079(7) Uani 1 1 d . . .
N1A N 0.91451(15) 0.20956(14) 0.50203(10) 0.0160(5) Uani 1 1 d . . .
N2A N 0.84225(15) 0.34998(14) 0.57464(10) 0.0157(5) Uani 1 1 d . . .
N3A N 0.70343(15) 0.41516(14) 0.51076(10) 0.0167(5) Uani 1 1 d . . .
N4A N 0.87537(15) 0.36737(14) 0.43411(10) 0.0155(4) Uani 1 1 d . . .
N5A N 0.75250(16) 0.24840(15) 0.44929(10) 0.0184(5) Uani 1 1 d . . .
N6A N 0.71712(16) 0.24578(15) 0.57573(11) 0.0194(5) Uani 1 1 d . . .
O1A O 0.86696(13) 0.51783(11) 0.53459(8) 0.0168(4) Uani 1 1 d . . .
O2A O 0.96763(12) 0.61817(12) 0.53215(8) 0.0171(4) Uani 1 1 d . . .
C1A C 0.95658(19) 0.14445(17) 0.45717(12) 0.0182(6) Uani 1 1 d . . .
H1A H 0.9253 0.1362 0.4269 0.022 Uiso 1 1 calc R . .
C2A C 1.04436(19) 0.08877(17) 0.45375(13) 0.0187(6) Uani 1 1 d . . .
C3A C 1.0880(2) 0.09526(18) 0.49987(13) 0.0211(6) Uani 1 1 d . . .
H3A H 1.1470 0.0558 0.4990 0.025 Uiso 1 1 calc R . .
C4A C 1.04337(19) 0.16089(17) 0.54731(13) 0.0192(6) Uani 1 1 d . . .
H4A H 1.0705 0.1664 0.5803 0.023 Uiso 1 1 calc R . .
C5A C 0.95863(19) 0.21857(17) 0.54621(12) 0.0165(5) Uani 1 1 d . . .
C6A C 0.91109(18) 0.29645(17) 0.58871(12) 0.0168(5) Uani 1 1 d . . .
H6A H 0.9299 0.3070 0.6247 0.020 Uiso 1 1 calc R . .
C7A C 0.78975(19) 0.42662(17) 0.61556(12) 0.0169(5) Uani 1 1 d . . .
C8A C 0.72369(19) 0.41544(18) 0.67482(12) 0.0186(6) Uani 1 1 d . . .
H8A H 0.7170 0.3562 0.6897 0.022 Uiso 1 1 calc R . .
C9A C 0.66740(19) 0.49047(18) 0.71250(13) 0.0202(6) Uani 1 1 d . . .
C10A C 0.68187(19) 0.57572(18) 0.69066(12) 0.0190(6) Uani 1 1 d . . .
H10A H 0.6447 0.6272 0.7165 0.023 Uiso 1 1 calc R . .
C11A C 0.74870(18) 0.58867(17) 0.63240(13) 0.0173(5) Uani 1 1 d . . .
C12A C 0.80132(18) 0.51285(17) 0.59404(12) 0.0156(5) Uani 1 1 d . . .
C13A C 0.88789(18) 0.60402(17) 0.51321(12) 0.0164(5) Uani 1 1 d . . .
H13A H 0.9086 0.6026 0.4656 0.020 Uiso 1 1 calc R . .
C14A C 0.94837(19) 0.66188(16) 0.58946(12) 0.0150(5) Uani 1 1 d . . .
C15A C 0.85543(19) 0.69736(16) 0.62839(12) 0.0165(5) Uani 1 1 d . . .
C16A C 0.77036(19) 0.68050(17) 0.60928(13) 0.0184(6) Uani 1 1 d . . .
H16A H 0.7121 0.7291 0.6273 0.022 Uiso 1 1 calc R . .
C17A C 0.80068(19) 0.67888(18) 0.53634(13) 0.0189(6) Uani 1 1 d . . .
H17A H 0.7472 0.6675 0.5217 0.023 Uiso 1 1 calc R . .
H17B H 0.8170 0.7376 0.5195 0.023 Uiso 1 1 calc R . .
C18A C 0.5930(2) 0.4790(2) 0.77566(13) 0.0266(7) Uani 1 1 d . . .
H18A H 0.6129 0.4989 0.8103 0.040 Uiso 1 1 calc R . .
H18B H 0.5878 0.4151 0.7810 0.040 Uiso 1 1 calc R . .
H18C H 0.5299 0.5155 0.7766 0.040 Uiso 1 1 calc R . .
C19A C 0.8445(2) 0.74253(18) 0.68467(13) 0.0205(6) Uani 1 1 d . . .
H19A H 0.7813 0.7691 0.7107 0.025 Uiso 1 1 calc R . .
C20A C 0.61824(19) 0.43981(18) 0.55591(13) 0.0203(6) Uani 1 1 d . . .
H20A H 0.5970 0.3991 0.5890 0.024 Uiso 1 1 calc R . .
C21A C 0.56022(19) 0.52386(19) 0.55528(14) 0.0224(6) Uani 1 1 d . . .
C22A C 0.5865(2) 0.58204(19) 0.50603(15) 0.0256(6) Uani 1 1 d . . .
H22A H 0.5457 0.6388 0.5047 0.031 Uiso 1 1 calc R . .
C23A C 0.6739(2) 0.55589(19) 0.45851(14) 0.0230(6) Uani 1 1 d . . .
H23A H 0.6941 0.5942 0.4236 0.028 Uiso 1 1 calc R . .
C24A C 0.73128(19) 0.47285(18) 0.46275(13) 0.0189(6) Uani 1 1 d . . .
C25A C 0.82841(19) 0.44112(17) 0.41944(12) 0.0183(6) Uani 1 1 d . . .
H25A H 0.8553 0.4734 0.3824 0.022 Uiso 1 1 calc R . .
C26A C 0.97119(19) 0.33203(17) 0.39216(12) 0.0168(5) Uani 1 1 d . . .
C27A C 0.9842(2) 0.28920(18) 0.33469(13) 0.0215(6) Uani 1 1 d . . .
H27A H 0.9295 0.2865 0.3216 0.026 Uiso 1 1 calc R . .
C28A C 1.0761(2) 0.25040(19) 0.29636(13) 0.0238(6) Uani 1 1 d . . .
C29A C 1.0909(2) 0.2025(2) 0.23422(14) 0.0354(8) Uani 1 1 d . . .
H29A H 1.0949 0.1375 0.2413 0.053 Uiso 1 1 calc R . .
H29B H 1.1512 0.2130 0.2028 0.053 Uiso 1 1 calc R . .
H29C H 1.0363 0.2262 0.2183 0.053 Uiso 1 1 calc R . .
C30A C 0.7075(2) 0.22251(18) 0.42301(13) 0.0202(6) Uani 1 1 d . . .
C31A C 0.6477(2) 0.1906(2) 0.39049(15) 0.0288(7) Uani 1 1 d . . .
H31A H 0.5802 0.2220 0.4085 0.043 Uiso 1 1 calc R . .
H31B H 0.6516 0.1253 0.3963 0.043 Uiso 1 1 calc R . .
H31C H 0.6711 0.2032 0.3449 0.043 Uiso 1 1 calc R . .
C32A C 0.6684(2) 0.21226(19) 0.61677(14) 0.0234(6) Uani 1 1 d . . .
C33A C 0.6046(3) 0.1720(2) 0.66986(16) 0.0411(9) Uani 1 1 d . . .
H33A H 0.6214 0.1794 0.7086 0.062 Uiso 1 1 calc R . .
H33B H 0.6122 0.1075 0.6608 0.062 Uiso 1 1 calc R . .
H33C H 0.5373 0.2021 0.6760 0.062 Uiso 1 1 calc R . .
Br1B Br 0.39212(3) 1.00950(2) -0.082566(17) 0.04018(9) Uani 1 1 d . . .
Br2B Br -0.00948(2) 0.41923(3) 0.103601(17) 0.04121(9) Uani 1 1 d . . .
N1B N 0.29665(16) 0.78673(15) 0.00822(10) 0.0189(5) Uani 1 1 d . . .
N2B N 0.27752(15) 0.64280(14) 0.07345(10) 0.0172(5) Uani 1 1 d . . .
N3B N 0.17649(16) 0.57906(16) -0.00028(11) 0.0221(5) Uani 1 1 d . . .
N4B N 0.33002(16) 0.63088(16) -0.06913(10) 0.0200(5) Uani 1 1 d . . .
N5B N 0.11278(17) 0.75075(17) 0.07110(11) 0.0257(5) Uani 1 1 d D . .
N6B N 0.16617(17) 0.75316(17) -0.05651(11) 0.0254(5) Uani 1 1 d D . .
O1B O 0.37213(13) 0.47504(12) 0.02900(9) 0.0200(4) Uani 1 1 d . . .
O2B O 0.51381(13) 0.37815(13) 0.02934(8) 0.0199(4) Uani 1 1 d . . .
C1B C 0.3127(2) 0.85581(19) -0.03111(13) 0.0218(6) Uani 1 1 d . . .
H1B H 0.2842 0.8646 -0.0645 0.026 Uiso 1 1 calc R . .
C2B C 0.3697(2) 0.91492(19) -0.02443(14) 0.0255(6) Uani 1 1 d . . .
C3B C 0.4098(2) 0.9054(2) 0.02432(14) 0.0268(6) Uani 1 1 d . . .
H3B H 0.4482 0.9463 0.0294 0.032 Uiso 1 1 calc R . .
C4B C 0.3928(2) 0.83454(19) 0.06584(14) 0.0240(6) Uani 1 1 d . . .
H4B H 0.4187 0.8262 0.1004 0.029 Uiso 1 1 calc R . .
C5B C 0.33712(19) 0.77605(18) 0.05593(13) 0.0195(6) Uani 1 1 d . . .
C6B C 0.32112(19) 0.69565(18) 0.09288(13) 0.0198(6) Uani 1 1 d . . .
H6B H 0.3418 0.6828 0.1295 0.024 Uiso 1 1 calc R . .
C7B C 0.25459(19) 0.56561(18) 0.11119(12) 0.0185(6) Uani 1 1 d . . .
C8B C 0.18192(19) 0.57671(19) 0.16995(13) 0.0209(6) Uani 1 1 d . . .
H8B H 0.1494 0.6359 0.1857 0.025 Uiso 1 1 calc R . .
C9B C 0.15648(19) 0.50239(19) 0.20568(13) 0.0219(6) Uani 1 1 d . . .
C10B C 0.20774(19) 0.41682(19) 0.18197(13) 0.0201(6) Uani 1 1 d . . .
H10B H 0.1920 0.3654 0.2064 0.024 Uiso 1 1 calc R . .
C11B C 0.28106(19) 0.40397(18) 0.12393(13) 0.0183(5) Uani 1 1 d . . .
C12B C 0.30312(18) 0.47918(18) 0.08763(12) 0.0168(5) Uani 1 1 d . . .
C13B C 0.43167(19) 0.38911(18) 0.00710(13) 0.0202(6) Uani 1 1 d . . .
H13B H 0.4555 0.3895 -0.0406 0.024 Uiso 1 1 calc R . .
C14B C 0.3768(2) 0.31269(19) 0.02696(13) 0.0224(6) Uani 1 1 d . . .
H14A H 0.4195 0.2542 0.0097 0.027 Uiso 1 1 calc R . .
H14B H 0.3207 0.3221 0.0106 0.027 Uiso 1 1 calc R . .
C15B C 0.34245(19) 0.31251(18) 0.09990(13) 0.0195(6) Uani 1 1 d . . .
H15B H 0.3044 0.2636 0.1158 0.023 Uiso 1 1 calc R . .
C16B C 0.43119(19) 0.29753(18) 0.12188(13) 0.0200(6) Uani 1 1 d . . .
C17B C 0.50967(19) 0.33469(18) 0.08593(12) 0.0189(6) Uani 1 1 d . . .
C18B C 0.58959(19) 0.33058(18) 0.10701(12) 0.0199(6) Uani 1 1 d . . .
C19B C 0.5925(2) 0.2882(2) 0.16336(13) 0.0236(6) Uani 1 1 d . . .
H19B H 0.6469 0.2864 0.1777 0.028 Uiso 1 1 calc R . .
C20B C 0.5158(2) 0.2480(2) 0.19929(13) 0.0256(6) Uani 1 1 d . . .
C21B C 0.4366(2) 0.25332(19) 0.17780(13) 0.0240(6) Uani 1 1 d . . .
H21B H 0.3843 0.2260 0.2019 0.029 Uiso 1 1 calc R . .
C22B C 0.0762(2) 0.5142(2) 0.26870(14) 0.0293(7) Uani 1 1 d . . .
H22B H 0.0475 0.5786 0.2768 0.044 Uiso 1 1 calc R . .
H22C H 0.1028 0.4907 0.3029 0.044 Uiso 1 1 calc R . .
H22D H 0.0264 0.4809 0.2672 0.044 Uiso 1 1 calc R . .
C23B C 0.5193(2) 0.2030(2) 0.26116(15) 0.0377(8) Uani 1 1 d . . .
H23B H 0.5055 0.2494 0.2943 0.057 Uiso 1 1 calc R . .
H23C H 0.5840 0.1661 0.2552 0.057 Uiso 1 1 calc R . .
H23D H 0.4708 0.1643 0.2741 0.057 Uiso 1 1 calc R . .
C24B C 0.1029(2) 0.5487(2) 0.04303(14) 0.0265(7) Uani 1 1 d . . .
H24B H 0.0626 0.5865 0.0783 0.032 Uiso 1 1 calc R . .
C25B C 0.0854(2) 0.4632(2) 0.03677(15) 0.0307(7) Uani 1 1 d . . .
C26B C 0.1372(2) 0.4101(2) -0.01654(17) 0.0364(8) Uani 1 1 d . . .
H26B H 0.1220 0.3534 -0.0224 0.044 Uiso 1 1 calc RD . .
C27B C 0.2122(2) 0.4417(2) -0.06146(16) 0.0319(7) Uani 1 1 d . . .
H27B H 0.2498 0.4069 -0.0989 0.038 Uiso 1 1 calc R . .
C28B C 0.2312(2) 0.5243(2) -0.05091(13) 0.0234(6) Uani 1 1 d . . .
C29B C 0.3152(2) 0.5588(2) -0.09021(13) 0.0233(6) Uani 1 1 d . . .
H29D H 0.3567 0.5298 -0.1291 0.028 Uiso 1 1 calc R . .
C31B C 0.0486(7) 0.7870(7) 0.1102(3) 0.034(3) Uani 0.50 1 d PDU A 1
C32B C -0.0242(8) 0.8404(7) 0.1631(5) 0.060(3) Uani 0.50 1 d PDU A 1
H32A H -0.0061 0.8988 0.1661 0.090 Uiso 0.50 1 calc PR A 1
H32B H -0.0280 0.8078 0.2029 0.090 Uiso 0.50 1 calc PR A 1
H32C H -0.0874 0.8504 0.1558 0.090 Uiso 0.50 1 calc PR A 1
C31' C 0.0558(7) 0.8026(6) 0.1067(3) 0.025(2) Uani 0.50 1 d PDU A 2
C32' C -0.0250(7) 0.8635(6) 0.1508(4) 0.036(2) Uani 0.50 1 d PDU A 2
H32D H -0.0481 0.9152 0.1274 0.054 Uiso 0.50 1 calc PR A 2
H32E H -0.0033 0.8852 0.1840 0.054 Uiso 0.50 1 calc PR A 2
H32F H -0.0779 0.8310 0.1705 0.054 Uiso 0.50 1 calc PR A 2
C33B C 0.1304(5) 0.8035(5) -0.0860(3) 0.0194(16) Uani 0.50 1 d PDU A 1
C34B C 0.0826(6) 0.8637(5) -0.1257(3) 0.0302(16) Uani 0.50 1 d PDU A 1
H34A H 0.1310 0.8906 -0.1582 0.045 Uiso 0.50 1 calc PR A 1
H34B H 0.0340 0.9118 -0.0988 0.045 Uiso 0.50 1 calc PR A 1
H34C H 0.0510 0.8289 -0.1465 0.045 Uiso 0.50 1 calc PR A 1
C33' C 0.1252(6) 0.7841(6) -0.0897(4) 0.028(2) Uani 0.50 1 d PDU A 2
C34' C 0.0771(7) 0.8347(6) -0.1312(4) 0.049(2) Uani 0.50 1 d PDU A 2
H34D H 0.1019 0.8908 -0.1431 0.073 Uiso 0.50 1 calc PR A 2
H34E H 0.0072 0.8494 -0.1092 0.073 Uiso 0.50 1 calc PR A 2
H34F H 0.0894 0.7985 -0.1697 0.073 Uiso 0.50 1 calc PR A 2
B1A B 0.5694(3) 0.7953(3) 0.42609(19) 0.0391(10) Uani 1 1 d . . .
F1A F 0.63279(17) 0.77623(15) 0.46102(12) 0.0592(6) Uani 1 1 d . . .
F2A F 0.47734(16) 0.79334(18) 0.46447(13) 0.0684(7) Uani 1 1 d . . .
F3A F 0.57234(17) 0.88150(15) 0.40107(11) 0.0590(7) Uani 1 1 d . . .
F4A F 0.5996(2) 0.73329(17) 0.37737(12) 0.0794(9) Uani 1 1 d . . .
B1D B 0.1351(5) 0.8324(5) 0.2604(3) 0.024(4) Uani 0.50 1 d PDU B 1
F1D F 0.1851(5) 0.8261(5) 0.3042(3) 0.0370(19) Uani 0.50 1 d PDU B 1
F2D F 0.0972(6) 0.9218(4) 0.2543(4) 0.073(2) Uani 0.50 1 d PDU B 1
F3D F 0.0602(4) 0.7829(4) 0.2814(3) 0.0672(18) Uani 0.50 1 d PDU B 1
F4D F 0.1937(6) 0.7978(6) 0.2029(4) 0.067(3) Uani 0.50 1 d PDU B 1
B1D' B 0.1366(6) 0.8407(6) 0.2589(4) 0.045(5) Uani 0.50 1 d PDU C 2
F1D' F 0.1949(6) 0.8222(8) 0.2976(4) 0.075(4) Uani 0.50 1 d PDU C 2
F2D' F 0.1312(5) 0.9293(4) 0.2408(4) 0.060(2) Uani 0.50 1 d PDU C 2
F3D' F 0.0431(3) 0.8279(3) 0.2939(2) 0.0404(12) Uani 0.50 1 d PDU C 2
F4D' F 0.1725(6) 0.7866(6) 0.2062(4) 0.051(2) Uani 0.50 1 d PDU C 2
N1S N 0.3466(3) 0.0796(2) 0.36343(18) 0.0598(10) Uani 1 1 d . . .
C1S C 0.3820(3) 0.0326(3) 0.4684(2) 0.0616(12) Uani 1 1 d . . .
H1S1 H 0.4486 -0.0016 0.4588 0.092 Uiso 1 1 calc R . .
H1S2 H 0.3367 -0.0054 0.4924 0.092 Uiso 1 1 calc R . .
H1S3 H 0.3744 0.0867 0.4940 0.092 Uiso 1 1 calc R . .
C2S C 0.3621(3) 0.0591(2) 0.40993(19) 0.0427(9) Uani 1 1 d . . .
N1T N 0.8148(2) 0.0024(2) 0.39812(15) 0.0442(8) Uani 1 1 d . . .
C1T C 0.9081(3) 0.0615(3) 0.29017(19) 0.0526(10) Uani 1 1 d . . .
H1T1 H 0.9068 0.1261 0.2949 0.079 Uiso 1 1 calc R . .
H1T2 H 0.8769 0.0530 0.2583 0.079 Uiso 1 1 calc R . .
H1T3 H 0.9754 0.0286 0.2763 0.079 Uiso 1 1 calc R . .
C2T C 0.8566(2) 0.0272(2) 0.35051(16) 0.0323(7) Uani 1 1 d . . .
N1U N 0.7635(3) 1.0009(3) 0.2132(2) 0.0721(12) Uani 1 1 d . . .
C1U C 0.6963(3) 0.9705(3) 0.22980(19) 0.0473(9) Uani 1 1 d . . .
C2U C 0.6088(3) 0.9343(4) 0.2520(2) 0.0741(14) Uani 1 1 d . . .
H2U1 H 0.5915 0.9267 0.2983 0.111 Uiso 1 1 calc R . .
H2U2 H 0.6192 0.8756 0.2310 0.111 Uiso 1 1 calc R . .
H2U3 H 0.5561 0.9761 0.2418 0.111 Uiso 1 1 calc R . .
N1R N 0.87201(19) 0.65190(19) 0.36773(12) 0.0341(6) Uani 1 1 d . . .
C1R C 0.8454(2) 0.7196(2) 0.34819(14) 0.0265(7) Uani 1 1 d . . .
C2R C 0.8118(3) 0.8053(2) 0.32260(17) 0.0407(9) Uani 1 1 d . . .
H2R1 H 0.8665 0.8360 0.3039 0.061 Uiso 1 1 calc R . .
H2R2 H 0.7626 0.8434 0.3569 0.061 Uiso 1 1 calc R . .
H2R3 H 0.7835 0.7946 0.2896 0.061 Uiso 1 1 calc R . .
B1B B 0.2136(4) 0.6716(4) 0.7577(3) 0.030(2) Uani 0.55 1 d PDU D 1
F1B F 0.2579(4) 0.6086(3) 0.7923(2) 0.0454(12) Uani 0.55 1 d PDU D 1
F2B F 0.2434(4) 0.7534(3) 0.7581(2) 0.0336(11) Uani 0.55 1 d PDU D 1
F3B F 0.1141(3) 0.6836(4) 0.7866(3) 0.0520(16) Uani 0.55 1 d PDU D 1
F4B F 0.2349(4) 0.6434(3) 0.6949(2) 0.0385(13) Uani 0.55 1 d PDU D 1
B1B' B 0.2220(6) 0.6543(6) 0.7476(4) 0.018(3) Uani 0.30 1 d PDU E 2
F1B' F 0.2916(5) 0.6036(5) 0.7716(4) 0.0318(19) Uani 0.30 1 d PDU E 2
F2B' F 0.2385(8) 0.7422(6) 0.7405(5) 0.050(3) Uani 0.30 1 d PDU E 2
F3B' F 0.1290(6) 0.6533(6) 0.7876(5) 0.040(2) Uani 0.30 1 d PDU E 2
F4B' F 0.2328(8) 0.6152(7) 0.6895(4) 0.032(2) Uani 0.30 1 d PDU E 2
B1B" B 0.2214(10) 0.6619(8) 0.7411(6) 0.067(11) Uani 0.15 1 d PDU F 3
F1B" F 0.1816(12) 0.6383(10) 0.8039(5) 0.056(4) Uani 0.15 1 d PDU F 3
F2B" F 0.1773(10) 0.7487(7) 0.7303(6) 0.052(4) Uani 0.15 1 d PDU F 3
F3B" F 0.3191(8) 0.6609(12) 0.7302(8) 0.079(5) Uani 0.15 1 d PDU F 3
F4B" F 0.2137(14) 0.5988(11) 0.7000(8) 0.063(7) Uani 0.15 1 d PDU F 3
B1C B 0.4263(4) 0.2545(4) 0.8445(3) 0.024(2) Uani 0.50 1 d PDU G 1
F1C F 0.4706(5) 0.3122(4) 0.8670(3) 0.0471(17) Uani 0.50 1 d PDU G 1
F2C F 0.4842(4) 0.1686(3) 0.8311(3) 0.0391(14) Uani 0.50 1 d PDU G 1
F3C F 0.3953(5) 0.2891(5) 0.7941(3) 0.0567(19) Uani 0.50 1 d PDU G 1
F4C F 0.3470(4) 0.2380(3) 0.8939(2) 0.0511(13) Uani 0.50 1 d PDU G 1
B1C' B 0.4474(6) 0.2664(7) 0.8323(5) 0.016(4) Uani 0.25 1 d PDU H 2
F1C' F 0.4077(8) 0.3462(6) 0.8664(5) 0.059(3) Uani 0.25 1 d PDU H 2
F2C' F 0.5476(4) 0.2561(5) 0.8118(3) 0.0328(16) Uani 0.25 1 d PDU H 2
F3C' F 0.4105(9) 0.2633(8) 0.7828(5) 0.043(3) Uani 0.25 1 d PDU H 2
F4C' F 0.4242(7) 0.1962(6) 0.8728(5) 0.063(3) Uani 0.25 1 d PDU H 2
B1C" B 0.4314(8) 0.2636(8) 0.8378(6) 0.080(10) Uani 0.25 1 d PDU I 3
F1C" F 0.4493(10) 0.3303(9) 0.8702(7) 0.047(4) Uani 0.25 1 d PDU I 3
F2C" F 0.5047(7) 0.1872(7) 0.8248(6) 0.041(3) Uani 0.25 1 d PDU I 3
F3C" F 0.3391(8) 0.2489(10) 0.8674(6) 0.094(5) Uani 0.25 1 d PDU I 3
F4C" F 0.4385(9) 0.2930(8) 0.7766(5) 0.056(3) Uani 0.25 1 d PDU I 3
N1X N 0.1087(8) 0.3484(8) 0.8254(6) 0.078(3) Uani 0.50 1 d PDU J 1
C1X C 0.1706(8) 0.3741(9) 0.7912(6) 0.047(3) Uani 0.50 1 d PDU J 1
C2X C 0.2480(8) 0.4108(8) 0.7448(6) 0.050(3) Uani 0.50 1 d PDU J 1
H2X1 H 0.2908 0.4278 0.7664 0.075 Uiso 0.50 1 calc PR J 1
H2X2 H 0.2198 0.4643 0.7253 0.075 Uiso 0.50 1 calc PR J 1
H2X3 H 0.2853 0.3649 0.7117 0.075 Uiso 0.50 1 calc PR J 1
N1X' N 0.1165(8) 0.3211(7) 0.8373(5) 0.065(3) Uani 0.50 1 d PDU K 2
C1X' C 0.1629(10) 0.3606(10) 0.8031(7) 0.056(3) Uani 0.50 1 d PDU K 2
C2X' C 0.2241(9) 0.4133(9) 0.7573(6) 0.052(3) Uani 0.50 1 d PDU K 2
H2X4 H 0.2272 0.4679 0.7785 0.078 Uiso 0.50 1 calc PR K 2
H2X5 H 0.1970 0.4306 0.7224 0.078 Uiso 0.50 1 calc PR K 2
H2X6 H 0.2896 0.3770 0.7402 0.078 Uiso 0.50 1 calc PR K 2
N1W N 0.3543(7) 0.0890(6) 0.1180(4) 0.065(3) Uani 0.50 1 d PDU L 1
C1W C 0.3432(8) 0.0491(7) 0.1629(4) 0.044(2) Uani 0.50 1 d PDU L 1
C2W C 0.3411(10) -0.0031(10) 0.2196(5) 0.063(4) Uani 0.50 1 d PDU L 1
H2W1 H 0.4055 -0.0397 0.2146 0.095 Uiso 0.50 1 calc PR L 1
H2W2 H 0.2941 -0.0429 0.2260 0.095 Uiso 0.50 1 calc PR L 1
H2W3 H 0.3221 0.0380 0.2565 0.095 Uiso 0.50 1 calc PR L 1
N1W' N 0.3151(7) 0.0906(6) 0.1125(4) 0.058(2) Uani 0.50 1 d PDU M 2
C1W' C 0.3187(9) 0.0507(8) 0.1555(5) 0.053(3) Uani 0.50 1 d PDU M 2
C2W' C 0.3209(11) -0.0021(10) 0.2115(6) 0.061(3) Uani 0.50 1 d PDU M 2
H2W4 H 0.2616 -0.0271 0.2275 0.092 Uiso 0.50 1 calc PR M 2
H2W5 H 0.3250 0.0367 0.2446 0.092 Uiso 0.50 1 calc PR M 2
H2W6 H 0.3774 -0.0517 0.2004 0.092 Uiso 0.50 1 calc PR M 2
N1K N 0.1159(7) 0.0175(8) -0.0234(6) 0.105(3) Uani 0.50 1 d PDU N 1
C2K C 0.1742(13) 0.1519(10) 0.0157(8) 0.123(4) Uani 0.50 1 d PDU N 1
H2K1 H 0.1204 0.2039 0.0280 0.185 Uiso 0.50 1 calc PR N 1
H2K2 H 0.2267 0.1682 -0.0201 0.185 Uiso 0.50 1 calc PR N 1
H2K3 H 0.1982 0.1345 0.0520 0.185 Uiso 0.50 1 calc PR N 1
C1K C 0.1409(8) 0.0767(7) -0.0033(7) 0.097(3) Uani 0.50 1 d PDU N 1
C2J C 0.1313(18) 0.1488(17) -0.0287(15) 0.123(4) Uani 0.25 1 d PDU O 2
H2J1 H 0.1661 0.1465 0.0026 0.185 Uiso 0.25 1 calc PR O 2
H2J2 H 0.0858 0.2067 -0.0243 0.185 Uiso 0.25 1 calc PR O 2
H2J3 H 0.1778 0.1428 -0.0718 0.185 Uiso 0.25 1 calc PR O 2
C1J C 0.078(2) 0.0744(18) -0.0177(19) 0.148(6) Uani 0.25 1 d PDU O 2
N1J N 0.045(2) 0.0120(19) -0.0131(16) 0.154(6) Uani 0.25 1 d PDU . 2
N1L N 0.1777(13) 0.1782(12) 0.0535(7) 0.078(4) Uani 0.25 1 d PDU P 3
C1L C 0.1851(16) 0.1709(13) 0.0011(6) 0.060(4) Uani 0.25 1 d PDU P 3
C2L C 0.1809(16) 0.1878(12) -0.0642(7) 0.076(5) Uani 0.25 1 d PDU P 3
H2L1 H 0.1175 0.2240 -0.0625 0.114 Uiso 0.25 1 calc PRD P 3
H2L2 H 0.1906 0.1299 -0.0861 0.114 Uiso 0.25 1 calc PR P 3
H2L3 H 0.2319 0.2206 -0.0874 0.114 Uiso 0.25 1 calc PR P 3
O1W O 0.1377(9) -0.0080(8) 0.1089(6) 0.093(4) Uani 0.30 1 d PD Q 4
H1WA H 0.143(5) -0.033(7) 0.075(3) 0.140 Uiso 0.30 1 d PD R 4
H1WB H 0.186(3) -0.030(8) 0.120(3) 0.140 Uiso 0.30 1 d PD S 4
O2W O 0.1751(17) 0.0703(16) 0.0789(12) 0.142(9) Uani 0.20 1 d PDU T 5
H2WA H 0.162(12) 0.022(4) 0.097(7) 0.213 Uiso 0.20 1 d PD U 5
H2WB H 0.153(9) 0.076(16) 0.048(4) 0.213 Uiso 0.20 1 d PD V 5


_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
Fe1A N6A 1.945(2) . ?
Fe1A N5A 1.953(2) . ?
Fe1A N1A 1.957(2) . ?
Fe1A N4A 1.963(2) . ?
Fe1A N2A 1.964(2) . ?
Fe1A N3A 1.966(2) . ?
Fe1B N5B 1.945(2) . ?
Fe1B N6B 1.949(3) . ?
Fe1B N4B 1.954(2) . ?
Fe1B N2B 1.962(2) . ?
Fe1B N3B 1.969(2) . ?
Fe1B N1B 1.978(2) . ?
Br1A C2A 1.878(3) . ?
Br2A C21A 1.887(3) . ?
N1A C1A 1.338(3) . ?
N1A C5A 1.359(3) . ?
N2A C6A 1.281(3) . ?
N2A C7A 1.433(3) . ?
N3A C20A 1.335(3) . ?
N3A C24A 1.355(3) . ?
N4A C25A 1.277(3) . ?
N4A C26A 1.441(3) . ?
N5A C30A 1.140(3) . ?
N6A C32A 1.136(3) . ?
O1A C12A 1.376(3) . ?
O1A C13A 1.421(3) . ?
O2A C14A 1.375(3) . ?
O2A C13A 1.426(3) . ?
C1A C2A 1.384(4) . ?
C2A C3A 1.384(4) . ?
C3A C4A 1.383(4) . ?
C4A C5A 1.385(4) . ?
C5A C6A 1.453(4) . ?
C7A C12A 1.388(3) . ?
C7A C8A 1.393(4) . ?
C8A C9A 1.394(4) . ?
C9A C10A 1.385(4) . ?
C9A C18A 1.510(4) . ?
C10A C11A 1.389(4) . ?
C11A C12A 1.397(4) . ?
C11A C16A 1.513(4) . ?
C13A C17A 1.505(4) . ?
C14A C15A 1.388(4) . ?
C14A C26A 1.394(4) 2_766 ?
C15A C19A 1.393(4) . ?
C15A C16A 1.517(4) . ?
C16A C17A 1.531(4) . ?
C19A C28A 1.389(4) 2_766 ?
C20A C21A 1.386(4) . ?
C21A C22A 1.375(4) . ?
C22A C23A 1.383(4) . ?
C23A C24A 1.385(4) . ?
C24A C25A 1.455(4) . ?
C26A C27A 1.391(4) . ?
C26A C14A 1.394(4) 2_766 ?
C27A C28A 1.385(4) . ?
C28A C19A 1.389(4) 2_766 ?
C28A C29A 1.513(4) . ?
C30A C31A 1.459(4) . ?
C32A C33A 1.450(4) . ?
Br1B C2B 1.884(3) . ?
Br2B C25B 1.890(3) . ?
N1B C1B 1.336(3) . ?
N1B C5B 1.356(4) . ?
N2B C6B 1.282(3) . ?
N2B C7B 1.434(3) . ?
N3B C24B 1.347(4) . ?
N3B C28B 1.355(4) . ?
N4B C29B 1.284(4) . ?
N4B C18B 1.435(3) 2_665 ?
N5B C31B 1.126(5) . ?
N5B C31' 1.149(6) . ?
N6B C33' 1.124(6) . ?
N6B C33B 1.139(6) . ?
O1B C12B 1.370(3) . ?
O1B C13B 1.423(3) . ?
O2B C17B 1.376(3) . ?
O2B C13B 1.428(3) . ?
C1B C2B 1.384(4) . ?
C2B C3B 1.374(4) . ?
C3B C4B 1.386(4) . ?
C4B C5B 1.386(4) . ?
C5B C6B 1.448(4) . ?
C7B C12B 1.393(4) . ?
C7B C8B 1.394(4) . ?
C8B C9B 1.386(4) . ?
C9B C10B 1.392(4) . ?
C9B C22B 1.511(4) . ?
C10B C11B 1.388(4) . ?
C11B C12B 1.392(4) . ?
C11B C15B 1.509(4) . ?
C13B C14B 1.510(4) . ?
C14B C15B 1.530(4) . ?
C15B C16B 1.513(4) . ?
C16B C17B 1.390(4) . ?
C16B C21B 1.395(4) . ?
C17B C18B 1.392(4) . ?
C18B C19B 1.383(4) . ?
C18B N4B 1.435(3) 2_665 ?
C19B C20B 1.396(4) . ?
C20B C21B 1.384(4) . ?
C20B C23B 1.510(4) . ?
C24B C25B 1.385(4) . ?
C25B C26B 1.375(5) . ?
C26B C27B 1.386(4) . ?
C27B C28B 1.374(4) . ?
C28B C29B 1.452(4) . ?
C31B C32B 1.457(6) . ?
C31' C32' 1.462(7) . ?
C33B C34B 1.470(9) . ?
C33' C34' 1.437(11) . ?
B1A F4A 1.362(5) . ?
B1A F2A 1.367(5) . ?
B1A F1A 1.374(5) . ?
B1A F3A 1.393(4) . ?
B1D F4D 1.351(6) . ?
B1D F2D 1.373(7) . ?
B1D F1D 1.381(6) . ?
B1D F3D 1.405(7) . ?
B1D' F4D' 1.351(7) . ?
B1D' F2D' 1.372(8) . ?
B1D' F1D' 1.379(7) . ?
B1D' F3D' 1.404(8) . ?
N1S C2S 1.138(5) . ?
C1S C2S 1.437(6) . ?
N1T C2T 1.130(4) . ?
C1T C2T 1.443(5) . ?
N1U C1U 1.127(5) . ?
C1U C2U 1.441(6) . ?
N1R C1R 1.138(4) . ?
C1R C2R 1.447(4) . ?
B1B F1B 1.387(5) . ?
B1B F4B 1.388(6) . ?
B1B F3B 1.389(6) . ?
B1B F2B 1.390(6) . ?
B1B' F3B' 1.385(8) . ?
B1B' F4B' 1.387(9) . ?
B1B' F1B' 1.387(8) . ?
B1B' F2B' 1.387(8) . ?
B1B" F4B" 1.387(10) . ?
B1B" F3B" 1.388(10) . ?
B1B" F1B" 1.388(9) . ?
B1B" F2B" 1.388(9) . ?
B1C F3C 1.376(6) . ?
B1C F1C 1.379(6) . ?
B1C F4C 1.385(7) . ?
B1C F2C 1.391(5) . ?
B1C' F1C' 1.372(8) . ?
B1C' F3C' 1.375(9) . ?
B1C' F4C' 1.381(10) . ?
B1C' F2C' 1.388(8) . ?
B1C" F1C" 1.373(9) . ?
B1C" F3C" 1.374(9) . ?
B1C" F4C" 1.381(11) . ?
B1C" F2C" 1.388(9) . ?
N1X C1X 1.114(9) . ?
C1X C2X 1.461(9) . ?
N1X' C1X' 1.094(9) . ?
C1X' C2X' 1.454(9) . ?
N1W C1W 1.122(8) . ?
C1W C2W 1.443(8) . ?
N1W' C1W' 1.112(8) . ?
C1W' C2W' 1.447(9) . ?
N1K C1K 1.184(9) . ?
C2K C1K 1.447(9) . ?
C2J C1J 1.465(10) . ?
C1J N1J 1.132(10) . ?
N1J N1J 1.38(5) 2 ?
N1L C1L 1.137(9) . ?
C1L C2L 1.470(10) . ?

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
N6A Fe1A N5A 86.69(9) . . ?
N6A Fe1A N1A 92.59(9) . . ?
N5A Fe1A N1A 97.19(9) . . ?
N6A Fe1A N4A 173.90(9) . . ?
N5A Fe1A N4A 88.66(9) . . ?
N1A Fe1A N4A 91.90(9) . . ?
N6A Fe1A N2A 85.34(9) . . ?
N5A Fe1A N2A 171.81(9) . . ?
N1A Fe1A N2A 81.31(9) . . ?
N4A Fe1A N2A 99.42(9) . . ?
N6A Fe1A N3A 94.75(9) . . ?
N5A Fe1A N3A 89.79(9) . . ?
N1A Fe1A N3A 170.15(9) . . ?
N4A Fe1A N3A 81.28(9) . . ?
N2A Fe1A N3A 92.74(9) . . ?
N5B Fe1B N6B 86.95(10) . . ?
N5B Fe1B N4B 173.46(10) . . ?
N6B Fe1B N4B 87.05(10) . . ?
N5B Fe1B N2B 86.07(10) . . ?
N6B Fe1B N2B 171.38(10) . . ?
N4B Fe1B N2B 100.14(9) . . ?
N5B Fe1B N3B 96.56(10) . . ?
N6B Fe1B N3B 93.41(10) . . ?
N4B Fe1B N3B 81.21(10) . . ?
N2B Fe1B N3B 92.41(9) . . ?
N5B Fe1B N1B 90.62(10) . . ?
N6B Fe1B N1B 93.81(10) . . ?
N4B Fe1B N1B 92.37(9) . . ?
N2B Fe1B N1B 81.21(9) . . ?
N3B Fe1B N1B 170.07(9) . . ?
C1A N1A C5A 118.4(2) . . ?
C1A N1A Fe1A 127.45(19) . . ?
C5A N1A Fe1A 113.81(17) . . ?
C6A N2A C7A 119.1(2) . . ?
C6A N2A Fe1A 115.02(18) . . ?
C7A N2A Fe1A 124.76(17) . . ?
C20A N3A C24A 118.8(2) . . ?
C20A N3A Fe1A 127.47(18) . . ?
C24A N3A Fe1A 113.64(17) . . ?
C25A N4A C26A 118.4(2) . . ?
C25A N4A Fe1A 115.23(18) . . ?
C26A N4A Fe1A 125.89(16) . . ?
C30A N5A Fe1A 167.2(2) . . ?
C32A N6A Fe1A 178.4(2) . . ?
C12A O1A C13A 118.19(19) . . ?
C14A O2A C13A 118.34(19) . . ?
N1A C1A C2A 121.8(3) . . ?
C3A C2A C1A 120.2(2) . . ?
C3A C2A Br1A 121.0(2) . . ?
C1A C2A Br1A 118.8(2) . . ?
C4A C3A C2A 118.1(3) . . ?
C3A C4A C5A 119.3(3) . . ?
N1A C5A C4A 122.1(2) . . ?
N1A C5A C6A 113.3(2) . . ?
C4A C5A C6A 124.5(2) . . ?
N2A C6A C5A 115.8(2) . . ?
C12A C7A C8A 120.1(2) . . ?
C12A C7A N2A 119.2(2) . . ?
C8A C7A N2A 120.6(2) . . ?
C7A C8A C9A 120.5(2) . . ?
C10A C9A C8A 118.3(2) . . ?
C10A C9A C18A 120.9(2) . . ?
C8A C9A C18A 120.8(2) . . ?
C9A C10A C11A 122.4(2) . . ?
C10A C11A C12A 118.5(2) . . ?
C10A C11A C16A 123.4(2) . . ?
C12A C11A C16A 118.1(2) . . ?
O1A C12A C7A 116.3(2) . . ?
O1A C12A C11A 123.5(2) . . ?
C7A C12A C11A 120.2(2) . . ?
O1A C13A O2A 108.6(2) . . ?
O1A C13A C17A 112.2(2) . . ?
O2A C13A C17A 112.4(2) . . ?
O2A C14A C15A 123.6(2) . . ?
O2A C14A C26A 115.9(2) . 2_766 ?
C15A C14A C26A 120.5(2) . 2_766 ?
C14A C15A C19A 118.7(2) . . ?
C14A C15A C16A 118.2(2) . . ?
C19A C15A C16A 123.1(2) . . ?
C11A C16A C15A 109.4(2) . . ?
C11A C16A C17A 108.2(2) . . ?
C15A C16A C17A 107.6(2) . . ?
C13A C17A C16A 107.1(2) . . ?
C28A C19A C15A 121.6(3) 2_766 . ?
N3A C20A C21A 121.1(3) . . ?
C22A C21A C20A 120.7(3) . . ?
C22A C21A Br2A 120.7(2) . . ?
C20A C21A Br2A 118.6(2) . . ?
C21A C22A C23A 118.3(3) . . ?
C22A C23A C24A 118.8(3) . . ?
N3A C24A C23A 122.3(2) . . ?
N3A C24A C25A 113.4(2) . . ?
C23A C24A C25A 124.3(2) . . ?
N4A C25A C24A 116.1(2) . . ?
C27A C26A C14A 119.7(2) . 2_766 ?
C27A C26A N4A 120.8(2) . . ?
C14A C26A N4A 119.4(2) 2_766 . ?
C28A C27A C26A 120.6(3) . . ?
C27A C28A C19A 118.8(3) . 2_766 ?
C27A C28A C29A 121.0(3) . . ?
C19A C28A C29A 120.1(3) 2_766 . ?
N5A C30A C31A 178.6(3) . . ?
N6A C32A C33A 178.4(3) . . ?
C1B N1B C5B 118.2(2) . . ?
C1B N1B Fe1B 128.53(19) . . ?
C5B N1B Fe1B 113.15(18) . . ?
C6B N2B C7B 117.9(2) . . ?
C6B N2B Fe1B 115.13(18) . . ?
C7B N2B Fe1B 125.77(17) . . ?
C24B N3B C28B 118.0(3) . . ?
C24B N3B Fe1B 128.0(2) . . ?
C28B N3B Fe1B 113.61(18) . . ?
C29B N4B C18B 118.2(2) . 2_665 ?
C29B N4B Fe1B 115.33(19) . . ?
C18B N4B Fe1B 125.44(18) 2_665 . ?
C31B N5B C31' 13.8(11) . . ?
C31B N5B Fe1B 178.5(7) . . ?
C31' N5B Fe1B 165.0(6) . . ?
C33' N6B C33B 17.1(7) . . ?
C33' N6B Fe1B 173.1(5) . . ?
C33B N6B Fe1B 167.8(5) . . ?
C12B O1B C13B 117.4(2) . . ?
C17B O2B C13B 118.5(2) . . ?
N1B C1B C2B 121.6(3) . . ?
C3B C2B C1B 120.6(3) . . ?
C3B C2B Br1B 119.8(2) . . ?
C1B C2B Br1B 119.7(2) . . ?
C2B C3B C4B 118.4(3) . . ?
C3B C4B C5B 118.6(3) . . ?
N1B C5B C4B 122.6(3) . . ?
N1B C5B C6B 113.8(2) . . ?
C4B C5B C6B 123.5(3) . . ?
N2B C6B C5B 116.2(2) . . ?
C12B C7B C8B 120.2(2) . . ?
C12B C7B N2B 119.5(2) . . ?
C8B C7B N2B 120.3(2) . . ?
C9B C8B C7B 120.8(3) . . ?
C8B C9B C10B 118.0(2) . . ?
C8B C9B C22B 120.9(3) . . ?
C10B C9B C22B 121.1(3) . . ?
C11B C10B C9B 122.3(3) . . ?
C10B C11B C12B 118.9(2) . . ?
C10B C11B C15B 123.0(2) . . ?
C12B C11B C15B 118.0(2) . . ?
O1B C12B C11B 124.3(2) . . ?
O1B C12B C7B 115.9(2) . . ?
C11B C12B C7B 119.8(2) . . ?
O1B C13B O2B 108.3(2) . . ?
O1B C13B C14B 112.3(2) . . ?
O2B C13B C14B 112.3(2) . . ?
C13B C14B C15B 107.0(2) . . ?
C11B C15B C16B 109.1(2) . . ?
C11B C15B C14B 108.4(2) . . ?
C16B C15B C14B 107.8(2) . . ?
C17B C16B C21B 118.3(3) . . ?
C17B C16B C15B 117.7(2) . . ?
C21B C16B C15B 123.9(2) . . ?
O2B C17B C16B 123.8(2) . . ?
O2B C17B C18B 115.9(2) . . ?
C16B C17B C18B 120.3(2) . . ?
C19B C18B C17B 120.4(3) . . ?
C19B C18B N4B 120.2(2) . 2_665 ?
C17B C18B N4B 119.4(2) . 2_665 ?
C18B C19B C20B 120.4(3) . . ?
C21B C20B C19B 118.4(3) . . ?
C21B C20B C23B 121.7(3) . . ?
C19B C20B C23B 119.8(3) . . ?
C20B C21B C16B 122.2(3) . . ?
N3B C24B C25B 120.9(3) . . ?
C26B C25B C24B 120.8(3) . . ?
C26B C25B Br2B 120.2(2) . . ?
C24B C25B Br2B 119.0(2) . . ?
C25B C26B C27B 118.1(3) . . ?
C28B C27B C26B 118.8(3) . . ?
N3B C28B C27B 123.1(3) . . ?
N3B C28B C29B 113.3(2) . . ?
C27B C28B C29B 123.5(3) . . ?
N4B C29B C28B 115.9(3) . . ?
N5B C31B C32B 171.6(13) . . ?
N5B C31' C32' 173.5(12) . . ?
N6B C33B C34B 176.4(8) . . ?
N6B C33' C34' 172.3(9) . . ?
F4A B1A F2A 112.1(4) . . ?
F4A B1A F1A 107.7(3) . . ?
F2A B1A F1A 109.8(3) . . ?
F4A B1A F3A 109.2(3) . . ?
F2A B1A F3A 108.9(3) . . ?
F1A B1A F3A 109.0(3) . . ?
F4D B1D F2D 109.4(6) . . ?
F4D B1D F1D 111.3(6) . . ?
F2D B1D F1D 108.8(6) . . ?
F4D B1D F3D 107.7(7) . . ?
F2D B1D F3D 110.1(6) . . ?
F1D B1D F3D 109.6(6) . . ?
F4D' B1D' F2D' 109.0(7) . . ?
F4D' B1D' F1D' 110.9(7) . . ?
F2D' B1D' F1D' 109.3(8) . . ?
F4D' B1D' F3D' 110.3(7) . . ?
F2D' B1D' F3D' 108.6(6) . . ?
F1D' B1D' F3D' 108.6(7) . . ?
N1S C2S C1S 179.5(5) . . ?
N1T C2T C1T 178.3(4) . . ?
N1U C1U C2U 178.2(5) . . ?
N1R C1R C2R 179.3(3) . . ?
F1B B1B F4B 112.4(5) . . ?
F1B B1B F3B 107.9(5) . . ?
F4B B1B F3B 108.4(5) . . ?
F1B B1B F2B 109.7(5) . . ?
F4B B1B F2B 108.9(5) . . ?
F3B B1B F2B 109.5(5) . . ?
F3B' B1B' F4B' 108.5(8) . . ?
F3B' B1B' F1B' 111.7(8) . . ?
F4B' B1B' F1B' 107.2(8) . . ?
F3B' B1B' F2B' 110.3(8) . . ?
F4B' B1B' F2B' 111.4(8) . . ?
F1B' B1B' F2B' 107.7(8) . . ?
F4B" B1B" F3B" 108.0(11) . . ?
F4B" B1B" F1B" 110.1(11) . . ?
F3B" B1B" F1B" 108.2(11) . . ?
F4B" B1B" F2B" 111.7(11) . . ?
F3B" B1B" F2B" 108.3(11) . . ?
F1B" B1B" F2B" 110.5(10) . . ?
F3C B1C F1C 113.1(6) . . ?
F3C B1C F4C 108.7(5) . . ?
F1C B1C F4C 108.3(5) . . ?
F3C B1C F2C 112.6(5) . . ?
F1C B1C F2C 111.3(5) . . ?
F4C B1C F2C 102.1(5) . . ?
F1C' B1C' F3C' 110.8(9) . . ?
F1C' B1C' F4C' 108.2(9) . . ?
F3C' B1C' F4C' 108.8(9) . . ?
F1C' B1C' F2C' 109.1(8) . . ?
F3C' B1C' F2C' 112.5(8) . . ?
F4C' B1C' F2C' 107.3(8) . . ?
F1C" B1C" F3C" 109.5(10) . . ?
F1C" B1C" F4C" 108.0(11) . . ?
F3C" B1C" F4C" 109.2(10) . . ?
F1C" B1C" F2C" 113.1(10) . . ?
F3C" B1C" F2C" 116.0(10) . . ?
F4C" B1C" F2C" 100.4(9) . . ?
N1X C1X C2X 177.0(15) . . ?
N1X' C1X' C2X' 179.7(19) . . ?
N1W C1W C2W 173.2(12) . . ?
N1W' C1W' C2W' 178.4(15) . . ?
N1K C1K C2K 175.0(16) . . ?
N1J C1J C2J 173(4) . . ?
C1J N1J N1J 139(4) . 2 ?
N1L C1L C2L 164(2) . . ?

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
N6A Fe1A N1A C1A 105.2(2) . . . . ?
N5A Fe1A N1A C1A 18.2(2) . . . . ?
N4A Fe1A N1A C1A -70.7(2) . . . . ?
N2A Fe1A N1A C1A -169.9(2) . . . . ?
N3A Fe1A N1A C1A -116.6(5) . . . . ?
N6A Fe1A N1A C5A -81.96(18) . . . . ?
N5A Fe1A N1A C5A -168.95(17) . . . . ?
N4A Fe1A N1A C5A 102.16(18) . . . . ?
N2A Fe1A N1A C5A 2.92(17) . . . . ?
N3A Fe1A N1A C5A 56.2(6) . . . . ?
N6A Fe1A N2A C6A 86.25(19) . . . . ?
N5A Fe1A N2A C6A 73.0(7) . . . . ?
N1A Fe1A N2A C6A -7.10(18) . . . . ?
N4A Fe1A N2A C6A -97.60(19) . . . . ?
N3A Fe1A N2A C6A -179.21(18) . . . . ?
N6A Fe1A N2A C7A -81.2(2) . . . . ?
N5A Fe1A N2A C7A -94.5(7) . . . . ?
N1A Fe1A N2A C7A -174.5(2) . . . . ?
N4A Fe1A N2A C7A 95.0(2) . . . . ?
N3A Fe1A N2A C7A 13.3(2) . . . . ?
N6A Fe1A N3A C20A 11.8(2) . . . . ?
N5A Fe1A N3A C20A 98.4(2) . . . . ?
N1A Fe1A N3A C20A -126.3(5) . . . . ?
N4A Fe1A N3A C20A -172.9(2) . . . . ?
N2A Fe1A N3A C20A -73.8(2) . . . . ?
N6A Fe1A N3A C24A -172.26(18) . . . . ?
N5A Fe1A N3A C24A -85.60(19) . . . . ?
N1A Fe1A N3A C24A 49.7(6) . . . . ?
N4A Fe1A N3A C24A 3.08(18) . . . . ?
N2A Fe1A N3A C24A 102.19(19) . . . . ?
N6A Fe1A N4A C25A 44.4(9) . . . . ?
N5A Fe1A N4A C25A 84.7(2) . . . . ?
N1A Fe1A N4A C25A -178.1(2) . . . . ?
N2A Fe1A N4A C25A -96.6(2) . . . . ?
N3A Fe1A N4A C25A -5.28(19) . . . . ?
N6A Fe1A N4A C26A -127.5(8) . . . . ?
N5A Fe1A N4A C26A -87.1(2) . . . . ?
N1A Fe1A N4A C26A 10.0(2) . . . . ?
N2A Fe1A N4A C26A 91.6(2) . . . . ?
N3A Fe1A N4A C26A -177.1(2) . . . . ?
N6A Fe1A N5A C30A 52.3(10) . . . . ?
N1A Fe1A N5A C30A 144.5(10) . . . . ?
N4A Fe1A N5A C30A -123.7(10) . . . . ?
N2A Fe1A N5A C30A 65.6(13) . . . . ?
N3A Fe1A N5A C30A -42.5(10) . . . . ?
N5A Fe1A N6A C32A -173(100) . . . . ?
N1A Fe1A N6A C32A 89(9) . . . . ?
N4A Fe1A N6A C32A -133(9) . . . . ?
N2A Fe1A N6A C32A 8(9) . . . . ?
N3A Fe1A N6A C32A -84(9) . . . . ?
C5A N1A C1A C2A -2.0(4) . . . . ?
Fe1A N1A C1A C2A 170.56(18) . . . . ?
N1A C1A C2A C3A 4.4(4) . . . . ?
N1A C1A C2A Br1A -176.41(19) . . . . ?
C1A C2A C3A C4A -2.5(4) . . . . ?
Br1A C2A C3A C4A 178.32(19) . . . . ?
C2A C3A C4A C5A -1.5(4) . . . . ?
C1A N1A C5A C4A -2.2(4) . . . . ?
Fe1A N1A C5A C4A -175.73(19) . . . . ?
C1A N1A C5A C6A 174.7(2) . . . . ?
Fe1A N1A C5A C6A 1.1(3) . . . . ?
C3A C4A C5A N1A 3.9(4) . . . . ?
C3A C4A C5A C6A -172.5(2) . . . . ?
C7A N2A C6A C5A 177.9(2) . . . . ?
Fe1A N2A C6A C5A 9.7(3) . . . . ?
N1A C5A C6A N2A -7.2(3) . . . . ?
C4A C5A C6A N2A 169.6(2) . . . . ?
C6A N2A C7A C12A 110.2(3) . . . . ?
Fe1A N2A C7A C12A -82.9(3) . . . . ?
C6A N2A C7A C8A -73.4(3) . . . . ?
Fe1A N2A C7A C8A 93.5(3) . . . . ?
C12A C7A C8A C9A 1.2(4) . . . . ?
N2A C7A C8A C9A -175.2(2) . . . . ?
C7A C8A C9A C10A -2.7(4) . . . . ?
C7A C8A C9A C18A 177.7(3) . . . . ?
C8A C9A C10A C11A 1.3(4) . . . . ?
C18A C9A C10A C11A -179.0(3) . . . . ?
C9A C10A C11A C12A 1.5(4) . . . . ?
C9A C10A C11A C16A -176.1(3) . . . . ?
C13A O1A C12A C7A -174.1(2) . . . . ?
C13A O1A C12A C11A 5.1(4) . . . . ?
C8A C7A C12A O1A -179.0(2) . . . . ?
N2A C7A C12A O1A -2.6(4) . . . . ?
C8A C7A C12A C11A 1.7(4) . . . . ?
N2A C7A C12A C11A 178.1(2) . . . . ?
C10A C11A C12A O1A 177.8(2) . . . . ?
C16A C11A C12A O1A -4.5(4) . . . . ?
C10A C11A C12A C7A -3.0(4) . . . . ?
C16A C11A C12A C7A 174.7(2) . . . . ?
C12A O1A C13A O2A 90.2(2) . . . . ?
C12A O1A C13A C17A -34.6(3) . . . . ?
C14A O2A C13A O1A -92.3(2) . . . . ?
C14A O2A C13A C17A 32.5(3) . . . . ?
C13A O2A C14A C15A -3.6(3) . . . . ?
C13A O2A C14A C26A 175.4(2) . . . 2_766 ?
O2A C14A C15A C19A -178.3(2) . . . . ?
C26A C14A C15A C19A 2.8(4) 2_766 . . . ?
O2A C14A C15A C16A 5.1(4) . . . . ?
C26A C14A C15A C16A -173.9(2) 2_766 . . . ?
C10A C11A C16A C15A 92.7(3) . . . . ?
C12A C11A C16A C15A -84.9(3) . . . . ?
C10A C11A C16A C17A -150.4(3) . . . . ?
C12A C11A C16A C17A 32.0(3) . . . . ?
C14A C15A C16A C11A 83.6(3) . . . . ?
C19A C15A C16A C11A -92.9(3) . . . . ?
C14A C15A C16A C17A -33.6(3) . . . . ?
C19A C15A C16A C17A 149.8(2) . . . . ?
O1A C13A C17A C16A 61.8(3) . . . . ?
O2A C13A C17A C16A -61.0(3) . . . . ?
C11A C16A C17A C13A -58.5(3) . . . . ?
C15A C16A C17A C13A 59.5(3) . . . . ?
C14A C15A C19A C28A -2.5(4) . . . 2_766 ?
C16A C15A C19A C28A 174.0(2) . . . 2_766 ?
C24A N3A C20A C21A -2.1(4) . . . . ?
Fe1A N3A C20A C21A 173.7(2) . . . . ?
N3A C20A C21A C22A 3.7(4) . . . . ?
N3A C20A C21A Br2A -175.9(2) . . . . ?
C20A C21A C22A C23A -2.4(4) . . . . ?
Br2A C21A C22A C23A 177.3(2) . . . . ?
C21A C22A C23A C24A -0.5(4) . . . . ?
C20A N3A C24A C23A -0.8(4) . . . . ?
Fe1A N3A C24A C23A -177.2(2) . . . . ?
C20A N3A C24A C25A 175.6(2) . . . . ?
Fe1A N3A C24A C25A -0.8(3) . . . . ?
C22A C23A C24A N3A 2.1(4) . . . . ?
C22A C23A C24A C25A -173.9(3) . . . . ?
C26A N4A C25A C24A 178.8(2) . . . . ?
Fe1A N4A C25A C24A 6.3(3) . . . . ?
N3A C24A C25A N4A -3.7(4) . . . . ?
C23A C24A C25A N4A 172.7(3) . . . . ?
C25A N4A C26A C27A -75.8(3) . . . . ?
Fe1A N4A C26A C27A 95.8(3) . . . . ?
C25A N4A C26A C14A 106.4(3) . . . 2_766 ?
Fe1A N4A C26A C14A -82.0(3) . . . 2_766 ?
C14A C26A C27A C28A 1.8(4) 2_766 . . . ?
N4A C26A C27A C28A -176.0(2) . . . . ?
C26A C27A C28A C19A -2.0(4) . . . 2_766 ?
C26A C27A C28A C29A 179.1(3) . . . . ?
Fe1A N5A C30A C31A 4(13) . . . . ?
Fe1A N6A C32A C33A 57(18) . . . . ?
N5B Fe1B N1B C1B -101.6(2) . . . . ?
N6B Fe1B N1B C1B -14.6(2) . . . . ?
N4B Fe1B N1B C1B 72.6(2) . . . . ?
N2B Fe1B N1B C1B 172.5(2) . . . . ?
N3B Fe1B N1B C1B 122.0(5) . . . . ?
N5B Fe1B N1B C5B 82.12(19) . . . . ?
N6B Fe1B N1B C5B 169.11(18) . . . . ?
N4B Fe1B N1B C5B -103.70(18) . . . . ?
N2B Fe1B N1B C5B -3.81(18) . . . . ?
N3B Fe1B N1B C5B -54.3(6) . . . . ?
N5B Fe1B N2B C6B -84.7(2) . . . . ?
N6B Fe1B N2B C6B -48.7(7) . . . . ?
N4B Fe1B N2B C6B 97.4(2) . . . . ?
N3B Fe1B N2B C6B 178.87(19) . . . . ?
N1B Fe1B N2B C6B 6.52(19) . . . . ?
N5B Fe1B N2B C7B 82.3(2) . . . . ?
N6B Fe1B N2B C7B 118.3(6) . . . . ?
N4B Fe1B N2B C7B -95.7(2) . . . . ?
N3B Fe1B N2B C7B -14.2(2) . . . . ?
N1B Fe1B N2B C7B 173.5(2) . . . . ?
N5B Fe1B N3B C24B -17.5(3) . . . . ?
N6B Fe1B N3B C24B -104.8(2) . . . . ?
N4B Fe1B N3B C24B 168.7(3) . . . . ?
N2B Fe1B N3B C24B 68.8(2) . . . . ?
N1B Fe1B N3B C24B 118.6(5) . . . . ?
N5B Fe1B N3B C28B 169.5(2) . . . . ?
N6B Fe1B N3B C28B 82.2(2) . . . . ?
N4B Fe1B N3B C28B -4.30(19) . . . . ?
N2B Fe1B N3B C28B -104.2(2) . . . . ?
N1B Fe1B N3B C28B -54.5(6) . . . . ?
N5B Fe1B N4B C29B -63.0(10) . . . . ?
N6B Fe1B N4B C29B -86.4(2) . . . . ?
N2B Fe1B N4B C29B 98.4(2) . . . . ?
N3B Fe1B N4B C29B 7.5(2) . . . . ?
N1B Fe1B N4B C29B 179.9(2) . . . . ?
N5B Fe1B N4B C18B 105.1(9) . . . 2_665 ?
N6B Fe1B N4B C18B 81.7(2) . . . 2_665 ?
N2B Fe1B N4B C18B -93.5(2) . . . 2_665 ?
N3B Fe1B N4B C18B 175.7(2) . . . 2_665 ?
N1B Fe1B N4B C18B -12.0(2) . . . 2_665 ?
N6B Fe1B N5B C31B -115(21) . . . . ?
N4B Fe1B N5B C31B -139(21) . . . . ?
N2B Fe1B N5B C31B 60(21) . . . . ?
N3B Fe1B N5B C31B 152(21) . . . . ?
N1B Fe1B N5B C31B -21(21) . . . . ?
N6B Fe1B N5B C31' -75.0(19) . . . . ?
N4B Fe1B N5B C31' -98(2) . . . . ?
N2B Fe1B N5B C31' 100.0(19) . . . . ?
N3B Fe1B N5B C31' -168.1(19) . . . . ?
N1B Fe1B N5B C31' 18.8(19) . . . . ?
N5B Fe1B N6B C33' -71(4) . . . . ?
N4B Fe1B N6B C33' 107(4) . . . . ?
N2B Fe1B N6B C33' -107(4) . . . . ?
N3B Fe1B N6B C33' 26(4) . . . . ?
N1B Fe1B N6B C33' -161(4) . . . . ?
N5B Fe1B N6B C33B 53(2) . . . . ?
N4B Fe1B N6B C33B -129(2) . . . . ?
N2B Fe1B N6B C33B 17(2) . . . . ?
N3B Fe1B N6B C33B 150(2) . . . . ?
N1B Fe1B N6B C33B -37(2) . . . . ?
C5B N1B C1B C2B 0.7(4) . . . . ?
Fe1B N1B C1B C2B -175.5(2) . . . . ?
N1B C1B C2B C3B -1.7(4) . . . . ?
N1B C1B C2B Br1B 178.5(2) . . . . ?
C1B C2B C3B C4B 0.9(4) . . . . ?
Br1B C2B C3B C4B -179.3(2) . . . . ?
C2B C3B C4B C5B 0.7(4) . . . . ?
C1B N1B C5B C4B 1.0(4) . . . . ?
Fe1B N1B C5B C4B 177.7(2) . . . . ?
C1B N1B C5B C6B -175.8(2) . . . . ?
Fe1B N1B C5B C6B 0.9(3) . . . . ?
C3B C4B C5B N1B -1.7(4) . . . . ?
C3B C4B C5B C6B 174.8(3) . . . . ?
C7B N2B C6B C5B -175.9(2) . . . . ?
Fe1B N2B C6B C5B -7.9(3) . . . . ?
N1B C5B C6B N2B 4.6(3) . . . . ?
C4B C5B C6B N2B -172.2(3) . . . . ?
C6B N2B C7B C12B -110.9(3) . . . . ?
Fe1B N2B C7B C12B 82.4(3) . . . . ?
C6B N2B C7B C8B 71.4(3) . . . . ?
Fe1B N2B C7B C8B -95.3(3) . . . . ?
C12B C7B C8B C9B -0.3(4) . . . . ?
N2B C7B C8B C9B 177.4(2) . . . . ?
C7B C8B C9B C10B 2.0(4) . . . . ?
C7B C8B C9B C22B -178.6(3) . . . . ?
C8B C9B C10B C11B -1.3(4) . . . . ?
C22B C9B C10B C11B 179.3(3) . . . . ?
C9B C10B C11B C12B -1.1(4) . . . . ?
C9B C10B C11B C15B 175.1(3) . . . . ?
C13B O1B C12B C11B -6.8(4) . . . . ?
C13B O1B C12B C7B 172.1(2) . . . . ?
C10B C11B C12B O1B -178.3(2) . . . . ?
C15B C11B C12B O1B 5.3(4) . . . . ?
C10B C11B C12B C7B 2.8(4) . . . . ?
C15B C11B C12B C7B -173.6(2) . . . . ?
C8B C7B C12B O1B 178.9(2) . . . . ?
N2B C7B C12B O1B 1.2(4) . . . . ?
C8B C7B C12B C11B -2.1(4) . . . . ?
N2B C7B C12B C11B -179.8(2) . . . . ?
C12B O1B C13B O2B -88.5(3) . . . . ?
C12B O1B C13B C14B 36.0(3) . . . . ?
C17B O2B C13B O1B 93.4(3) . . . . ?
C17B O2B C13B C14B -31.1(3) . . . . ?
O1B C13B C14B C15B -62.0(3) . . . . ?
O2B C13B C14B C15B 60.3(3) . . . . ?
C10B C11B C15B C16B -90.7(3) . . . . ?
C12B C11B C15B C16B 85.5(3) . . . . ?
C10B C11B C15B C14B 152.1(3) . . . . ?
C12B C11B C15B C14B -31.6(3) . . . . ?
C13B C14B C15B C11B 57.7(3) . . . . ?
C13B C14B C15B C16B -60.2(3) . . . . ?
C11B C15B C16B C17B -83.0(3) . . . . ?
C14B C15B C16B C17B 34.5(3) . . . . ?
C11B C15B C16B C21B 93.2(3) . . . . ?
C14B C15B C16B C21B -149.3(3) . . . . ?
C13B O2B C17B C16B 2.5(4) . . . . ?
C13B O2B C17B C18B -176.5(2) . . . . ?
C21B C16B C17B O2B 178.6(2) . . . . ?
C15B C16B C17B O2B -5.0(4) . . . . ?
C21B C16B C17B C18B -2.5(4) . . . . ?
C15B C16B C17B C18B 173.9(2) . . . . ?
O2B C17B C18B C19B -179.9(2) . . . . ?
C16B C17B C18B C19B 1.1(4) . . . . ?
O2B C17B C18B N4B -1.2(4) . . . 2_665 ?
C16B C17B C18B N4B 179.8(2) . . . 2_665 ?
C17B C18B C19B C20B 0.8(4) . . . . ?
N4B C18B C19B C20B -177.9(3) 2_665 . . . ?
C18B C19B C20B C21B -1.3(4) . . . . ?
C18B C19B C20B C23B -179.2(3) . . . . ?
C19B C20B C21B C16B -0.2(4) . . . . ?
C23B C20B C21B C16B 177.7(3) . . . . ?
C17B C16B C21B C20B 2.1(4) . . . . ?
C15B C16B C21B C20B -174.1(3) . . . . ?
C28B N3B C24B C25B 1.6(4) . . . . ?
Fe1B N3B C24B C25B -171.2(2) . . . . ?
N3B C24B C25B C26B -5.7(5) . . . . ?
N3B C24B C25B Br2B 173.1(2) . . . . ?
C24B C25B C26B C27B 4.8(5) . . . . ?
Br2B C25B C26B C27B -174.0(2) . . . . ?
C25B C26B C27B C28B -0.2(5) . . . . ?
C24B N3B C28B C27B 3.2(4) . . . . ?
Fe1B N3B C28B C27B 177.0(2) . . . . ?
C24B N3B C28B C29B -172.9(2) . . . . ?
Fe1B N3B C28B C29B 0.9(3) . . . . ?
C26B C27B C28B N3B -3.9(5) . . . . ?
C26B C27B C28B C29B 171.7(3) . . . . ?
C18B N4B C29B C28B -178.2(2) 2_665 . . . ?
Fe1B N4B C29B C28B -9.1(3) . . . . ?
N3B C28B C29B N4B 5.4(4) . . . . ?
C27B C28B C29B N4B -170.7(3) . . . . ?
C31' N5B C31B C32B -44(6) . . . . ?
Fe1B N5B C31B C32B 0(27) . . . . ?
C31B N5B C31' C32' -41(7) . . . . ?
Fe1B N5B C31' C32' 143(7) . . . . ?
C33' N6B C33B C34B -3(11) . . . . ?
Fe1B N6B C33B C34B -163(11) . . . . ?
C33B N6B C33' C34' 7(5) . . . . ?
Fe1B N6B C33' C34' 151(5) . . . . ?
C2J C1J N1J N1J -173(35) . . . 2 ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        28.46
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.096
_refine_diff_density_min         -1.069
_refine_diff_density_rms         0.082
####################################################################### 
# 
# 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_mo_om385_0m
_database_code_depnum_ccdc_archive 'CCDC 1437220'
_audit_update_record             
;
2015-11-16 deposited with the CCDC.
2016-01-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70 H62 B4 Br4 F16 Fe2 N14 O4'
_chemical_formula_weight         1941.92

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'
O O 0.0106 0.0060 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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'

_cell_length_a                   23.970(2)
_cell_length_b                   12.0604(10)
_cell_length_c                   27.714(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.472(3)
_cell_angle_gamma                90.00
_cell_volume                     7642.1(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6565
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      23.82

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3872
_exptl_absorpt_coefficient_mu    2.569
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7480
_exptl_absorpt_correction_T_max  0.9748
_exptl_absorpt_process_details   
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_special_details           
; 
 It should be noted that the esd's of the cell dimensions are probably too low;
 they should be multiplied by a factor of 2 to 10
;
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Microfocus source E025 IuS'
_diffrn_source_type              'Bruker APEX DUO'
_diffrn_source_power             50
_diffrn_source_current           0.6
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_radiation_monochromator  'Quazar MX Multilayer Optics'
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measurement_device_type  'APEX DUO Kappa 4-axis goniometer'
_diffrn_measurement_method       
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            62962
_diffrn_reflns_av_R_equivalents  0.0779
_diffrn_reflns_av_sigmaI/netI    0.1141
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         0.89
_diffrn_reflns_theta_max         28.32
_reflns_number_total             17369
_reflns_number_gt                9097
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2 v2011.4-0'
_computing_cell_refinement       'Bruker APEX2 v2011.4-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_structure_solution    Sir2011
_computing_structure_refinement  'SHELXS-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1079P)²+13.1394P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         17369
_refine_ls_number_parameters     1252
_refine_ls_number_restraints     832
_refine_ls_R_factor_all          0.1604
_refine_ls_R_factor_gt           0.0744
_refine_ls_wR_factor_ref         0.2256
_refine_ls_wR_factor_gt          0.1836
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.46628(3) -0.10852(6) 0.28274(3) 0.0357(2) Uani 1 1 d . . .
Br3 Br 0.03871(3) 0.68850(6) 0.22081(3) 0.0342(2) Uani 1 1 d . . .
Br4 Br 0.17939(4) 0.57604(7) 0.45844(3) 0.0454(2) Uani 1 1 d . . .
Fe1 Fe 0.35261(4) 0.02689(8) 0.18015(4) 0.0212(2) Uani 1 1 d . . .
Fe2 Fe 0.15189(4) 0.55745(7) 0.32425(4) 0.0208(2) Uani 1 1 d . A .
C1 C 0.3888(3) -0.1100(6) 0.2868(3) 0.0268(16) Uani 1 1 d . . .
C2 C 0.3785(3) -0.1615(5) 0.3284(3) 0.0281(16) Uani 1 1 d . . .
H2 H 0.4094 -0.1952 0.3541 0.034 Uiso 1 1 calc R . .
C3 C 0.3225(3) -0.1619(6) 0.3308(3) 0.0314(17) Uani 1 1 d . . .
H3 H 0.3138 -0.1966 0.3584 0.038 Uiso 1 1 calc R A .
C4 C 0.2795(3) -0.1129(6) 0.2939(3) 0.0301(17) Uani 1 1 d . . .
H4 H 0.2404 -0.1120 0.2954 0.036 Uiso 1 1 calc R . .
C5 C 0.2938(3) -0.0628(5) 0.2531(2) 0.0208(14) Uani 1 1 d . . .
C6 C 0.2489(3) -0.0109(5) 0.2131(3) 0.0235(15) Uani 1 1 d . A .
H6 H 0.2094 -0.0144 0.2135 0.028 Uiso 1 1 calc R . .
C7 C 0.2126(3) 0.0870(5) 0.1387(2) 0.0178(14) Uani 1 1 d . . .
C8 C 0.1748(3) 0.0197(5) 0.1024(3) 0.0229(15) Uani 1 1 d . . .
H8 H 0.1830 -0.0573 0.1023 0.028 Uiso 1 1 calc R . .
C9 C 0.1260(3) 0.0609(5) 0.0667(2) 0.0211(14) Uani 1 1 d . . .
C10 C 0.1169(3) 0.1747(5) 0.0675(2) 0.0207(14) Uani 1 1 d . . .
H10 H 0.0841 0.2056 0.0428 0.025 Uiso 1 1 calc R . .
C11 C 0.1535(3) 0.2452(5) 0.1029(2) 0.0208(14) Uani 1 1 d . . .
C12 C 0.2017(3) 0.1989(5) 0.1391(2) 0.0196(14) Uani 1 1 d . . .
C13 C 0.1413(3) 0.3673(5) 0.1067(2) 0.0195(14) Uani 1 1 d . . .
H13 H 0.1212 0.3992 0.0726 0.023 Uiso 1 1 calc R . .
C14 C 0.1987(3) 0.4265(5) 0.1311(2) 0.0245(15) Uani 1 1 d . . .
H14A H 0.2249 0.4196 0.1096 0.029 Uiso 1 1 calc R A .
H14B H 0.1916 0.5062 0.1354 0.029 Uiso 1 1 calc R . .
C15 C 0.2264(3) 0.3737(5) 0.1816(3) 0.0218(15) Uani 1 1 d . . .
H15 H 0.2643 0.4126 0.1976 0.026 Uiso 1 1 calc R . .
C16 C 0.1039(3) 0.3816(5) 0.1424(3) 0.0213(15) Uani 1 1 d . . .
C17 C 0.0425(3) 0.3849(5) 0.1239(3) 0.0246(15) Uani 1 1 d . . .
H17 H 0.0236 0.3822 0.0884 0.029 Uiso 1 1 calc R . .
C18 C 0.0092(3) 0.3921(5) 0.1571(3) 0.0265(16) Uani 1 1 d . . .
C19 C 0.0368(3) 0.3989(5) 0.2077(3) 0.0254(16) Uani 1 1 d . . .
H19 H 0.0141 0.4061 0.2303 0.031 Uiso 1 1 calc R . .
C20 C 0.0979(3) 0.3956(5) 0.2270(2) 0.0211(14) Uani 1 1 d . . .
C21 C 0.1306(3) 0.3884(5) 0.1926(3) 0.0198(14) Uani 1 1 d . . .
C22 C 0.0822(3) -0.0132(6) 0.0306(3) 0.0355(18) Uani 1 1 d . . .
H22A H 0.0980 -0.0886 0.0326 0.053 Uiso 1 1 calc R . .
H22B H 0.0744 0.0150 -0.0040 0.053 Uiso 1 1 calc R . .
H22C H 0.0458 -0.0141 0.0397 0.053 Uiso 1 1 calc R . .
C23 C -0.0572(3) 0.3954(7) 0.1366(3) 0.0386(19) Uani 1 1 d . . .
H23A H -0.0741 0.3755 0.1636 0.058 Uiso 1 1 calc R . .
H23B H -0.0705 0.3425 0.1086 0.058 Uiso 1 1 calc R . .
H23C H -0.0699 0.4703 0.1244 0.058 Uiso 1 1 calc R . .
C24 C 0.1289(3) 0.3176(5) 0.3058(3) 0.0227(15) Uani 1 1 d . . .
H24 H 0.1178 0.2490 0.2888 0.027 Uiso 1 1 calc R A .
N4 N 0.16105(17) 0.4241(3) 0.38205(14) 0.0231(12) Uani 1 1 d GU . .
C25 C 0.15014(18) 0.3198(3) 0.35990(11) 0.0274(15) Uani 1 1 d GU A .
C26 C 0.1543(2) 0.2262(3) 0.39002(16) 0.0339(17) Uani 1 1 d GU A .
H26 H 0.1468 0.1549 0.3749 0.041 Uiso 1 1 calc R . .
C27 C 0.1693(2) 0.2369(3) 0.44230(15) 0.0334(17) Uani 1 1 d GU A .
H27 H 0.1721 0.1729 0.4629 0.040 Uiso 1 1 calc R . .
C28 C 0.1802(2) 0.3412(4) 0.46445(11) 0.0358(17) Uani 1 1 d GU A .
H28 H 0.1904 0.3486 0.5002 0.043 Uiso 1 1 calc R . .
C29 C 0.17607(19) 0.4349(3) 0.43433(14) 0.0330(17) Uani 1 1 d GU A .
C30 C 0.1159(3) 0.6855(5) 0.2168(3) 0.0232(14) Uani 1 1 d U . .
C31 C 0.1246(3) 0.7324(5) 0.1730(3) 0.0280(15) Uani 1 1 d U . .
H31 H 0.0937 0.7648 0.1468 0.034 Uiso 1 1 calc R . .
C32 C 0.1822(3) 0.7278(6) 0.1708(3) 0.0313(16) Uani 1 1 d U . .
H32 H 0.1913 0.7576 0.1424 0.038 Uiso 1 1 calc R . .
C33 C 0.2257(3) 0.6806(5) 0.2095(3) 0.0253(15) Uani 1 1 d U . .
H33 H 0.2649 0.6788 0.2082 0.030 Uiso 1 1 calc R . .
C34 C 0.2115(3) 0.6357(5) 0.2504(3) 0.0230(14) Uani 1 1 d U A .
C35 C 0.2560(3) 0.5824(5) 0.2914(3) 0.0252(16) Uani 1 1 d . A .
H35 H 0.2953 0.5810 0.2903 0.030 Uiso 1 1 calc R . .
C36 C 0.2907(3) 0.4873(5) 0.3666(2) 0.0222(15) Uani 1 1 d . . .
C37 C 0.3265(3) 0.5504(6) 0.4064(3) 0.0298(17) Uani 1 1 d . . .
H37 H 0.3188 0.6273 0.4084 0.036 Uiso 1 1 calc R . .
C38 C 0.3731(3) 0.5026(6) 0.4431(3) 0.0267(16) Uani 1 1 d . . .
C39 C 0.3819(3) 0.3900(6) 0.4404(3) 0.0260(15) Uani 1 1 d . . .
H39 H 0.4129 0.3560 0.4658 0.031 Uiso 1 1 calc R . .
C40 C 0.3468(3) 0.3250(5) 0.4018(2) 0.0210(14) Uani 1 1 d . . .
C41 C 0.3013(3) 0.3745(5) 0.3645(2) 0.0205(14) Uani 1 1 d . . .
C42 C 0.3573(3) 0.2022(5) 0.3957(3) 0.0243(15) Uani 1 1 d . . .
H42 H 0.3751 0.1668 0.4295 0.029 Uiso 1 1 calc R . .
C43 C 0.2996(3) 0.1474(5) 0.3684(3) 0.0230(15) Uani 1 1 d . . .
H43A H 0.3057 0.0675 0.3635 0.028 Uiso 1 1 calc R . .
H43B H 0.2719 0.1550 0.3884 0.028 Uiso 1 1 calc R . .
C44 C 0.2757(3) 0.2035(5) 0.3183(3) 0.0201(15) Uani 1 1 d . . .
H44 H 0.2374 0.1678 0.3003 0.024 Uiso 1 1 calc R . .
C45 C 0.3978(3) 0.1896(5) 0.3625(3) 0.0211(14) Uani 1 1 d . . .
C46 C 0.4587(3) 0.1875(5) 0.3838(3) 0.0268(15) Uani 1 1 d . . .
H46 H 0.4755 0.1892 0.4195 0.032 Uiso 1 1 calc R . .
C47 C 0.4947(3) 0.1830(5) 0.3520(3) 0.0286(16) Uani 1 1 d . . .
C48 C 0.4694(3) 0.1796(5) 0.3009(3) 0.0253(15) Uani 1 1 d . . .
H48 H 0.4936 0.1764 0.2793 0.030 Uiso 1 1 calc R . .
C49 C 0.4082(3) 0.1807(5) 0.2795(3) 0.0216(14) Uani 1 1 d . . .
C50 C 0.3732(3) 0.1867(5) 0.3114(3) 0.0192(14) Uani 1 1 d . . .
C51 C 0.4133(4) 0.5723(7) 0.4841(3) 0.044(2) Uani 1 1 d . . .
H51A H 0.4317 0.5257 0.5135 0.066 Uiso 1 1 calc R . .
H51B H 0.3907 0.6313 0.4939 0.066 Uiso 1 1 calc R . .
H51C H 0.4436 0.6053 0.4716 0.066 Uiso 1 1 calc R . .
C52 C 0.5603(3) 0.1836(7) 0.3739(3) 0.0359(18) Uani 1 1 d . . .
H52A H 0.5781 0.1909 0.3466 0.054 Uiso 1 1 calc R . .
H52B H 0.5731 0.1141 0.3922 0.054 Uiso 1 1 calc R . .
H52C H 0.5722 0.2462 0.3973 0.054 Uiso 1 1 calc R . .
C53 C 0.3809(14) 0.2592(9) 0.1993(4) 0.023(4) Uani 0.60 1 d PDU A 1
H53 H 0.3964 0.3261 0.2161 0.028 Uiso 0.60 1 calc PR A 1
N8 N 0.3425(8) 0.1588(7) 0.1221(4) 0.025(3) Uani 0.60 1 d PGDU A 1
C54 C 0.3571(8) 0.2614(8) 0.1453(3) 0.026(3) Uani 0.60 1 d PGDU A 1
C55 C 0.3526(8) 0.3565(7) 0.1160(4) 0.033(3) Uani 0.60 1 d PGDU A 1
H55 H 0.3625 0.4266 0.1318 0.039 Uiso 0.60 1 calc PR A 1
C56 C 0.3334(7) 0.3489(8) 0.0635(4) 0.038(3) Uani 0.60 1 d PGDU A 1
H56 H 0.3304 0.4139 0.0435 0.046 Uiso 0.60 1 calc PR A 1
C57 C 0.3189(7) 0.2463(9) 0.0403(3) 0.040(3) Uani 0.60 1 d PGDU A 1
H57 H 0.3058 0.2411 0.0045 0.048 Uiso 0.60 1 calc PR A 1
C58 C 0.3234(7) 0.1512(7) 0.0696(4) 0.044(3) Uani 0.60 1 d PGDU A 1
Br2 Br 0.3070(6) 0.0186(6) 0.0411(4) 0.0515(11) Uani 0.60 1 d PDU A 1
C53' C 0.381(2) 0.2681(12) 0.2065(6) 0.029(6) Uani 0.40 1 d PDU A 2
H53' H 0.3911 0.3329 0.2268 0.035 Uiso 0.40 1 calc PR A 2
N8' N 0.3422(13) 0.1751(12) 0.1271(5) 0.024(4) Uani 0.40 1 d PDU A 2
C54' C 0.3626(15) 0.2731(13) 0.1524(6) 0.033(5) Uani 0.40 1 d PDU A 2
C55' C 0.3607(13) 0.3715(13) 0.1259(6) 0.036(5) Uani 0.40 1 d PDU A 2
H55' H 0.3757 0.4375 0.1438 0.043 Uiso 0.40 1 calc PR A 2
C56' C 0.3371(12) 0.3746(12) 0.0735(6) 0.032(4) Uani 0.40 1 d PDU A 2
H56' H 0.3311 0.4431 0.0558 0.039 Uiso 0.40 1 calc PR A 2
C57' C 0.3228(10) 0.2749(12) 0.0479(6) 0.024(4) Uani 0.40 1 d PDU A 2
H57' H 0.3108 0.2736 0.0120 0.029 Uiso 0.40 1 calc PR A 2
C58' C 0.3259(9) 0.1769(10) 0.0748(5) 0.019(4) Uani 0.40 1 d PDU A 2
Br2' Br 0.3088(9) 0.0454(8) 0.0430(6) 0.058(2) Uani 0.40 1 d PDU A 2
C59 C 0.4760(3) -0.0066(6) 0.1554(3) 0.0269(15) Uani 1 1 d . . .
C60 C 0.5298(3) -0.0165(7) 0.1407(3) 0.040(2) Uani 1 1 d . A .
H60A H 0.5534 0.0507 0.1508 0.060 Uiso 1 1 calc R . .
H60B H 0.5197 -0.0260 0.1040 0.060 Uiso 1 1 calc R . .
H60C H 0.5521 -0.0810 0.1576 0.060 Uiso 1 1 calc R . .
C61 C 0.3058(3) -0.2037(7) 0.1163(3) 0.0396(19) Uani 1 1 d U . .
C62 C 0.2828(4) -0.2949(7) 0.0822(4) 0.055(2) Uani 1 1 d U A .
H62A H 0.2408 -0.2842 0.0662 0.082 Uiso 1 1 calc R . .
H62B H 0.2894 -0.3647 0.1012 0.082 Uiso 1 1 calc R . .
H62C H 0.3028 -0.2976 0.0561 0.082 Uiso 1 1 calc R . .
C63 C 0.0268(3) 0.5850(6) 0.3453(3) 0.0292(17) Uani 1 1 d . A .
C64 C -0.0268(3) 0.5917(7) 0.3593(3) 0.045(2) Uani 1 1 d . . .
H64A H -0.0192 0.6310 0.3916 0.067 Uiso 1 1 calc R . .
H64B H -0.0409 0.5167 0.3627 0.067 Uiso 1 1 calc R . .
H64C H -0.0566 0.6319 0.3331 0.067 Uiso 1 1 calc R . .
C65 C 0.1929(3) 0.7983(6) 0.3812(3) 0.0339(19) Uani 1 1 d . A .
C66 C 0.2122(4) 0.8968(6) 0.4126(3) 0.047(2) Uani 1 1 d . . .
H66A H 0.1925 0.8996 0.4389 0.071 Uiso 1 1 calc R . .
H66B H 0.2024 0.9634 0.3915 0.071 Uiso 1 1 calc R . .
H66C H 0.2546 0.8933 0.4286 0.071 Uiso 1 1 calc R . .
N1 N 0.3491(2) -0.0621(4) 0.2497(2) 0.0217(12) Uani 1 1 d . A .
N2 N 0.2609(2) 0.0401(4) 0.1767(2) 0.0203(12) Uani 1 1 d . A .
N3 N 0.1247(2) 0.4062(4) 0.2803(2) 0.0198(12) Uani 1 1 d . A .
N5 N 0.1563(2) 0.6379(4) 0.2537(2) 0.0185(11) Uani 1 1 d . . .
N6 N 0.2441(2) 0.5383(4) 0.32797(19) 0.0171(11) Uani 1 1 d . . .
N7 N 0.3824(2) 0.1737(4) 0.2257(2) 0.0230(12) Uani 1 1 d D A .
N9 N 0.4344(2) 0.0014(5) 0.1664(2) 0.0281(13) Uani 1 1 d . A .
N10 N 0.3245(3) -0.1302(5) 0.1420(2) 0.0325(14) Uani 1 1 d U A .
N11 N 0.0682(2) 0.5820(5) 0.3344(2) 0.0268(13) Uani 1 1 d . . .
N12 N 0.1780(3) 0.7176(5) 0.3585(2) 0.0296(14) Uani 1 1 d . . .
O1 O 0.23895(18) 0.2594(3) 0.17729(17) 0.0215(10) Uani 1 1 d . . .
O2 O 0.19094(17) 0.3849(3) 0.21506(16) 0.0209(10) Uani 1 1 d . . .
O3 O 0.26518(18) 0.3194(3) 0.32362(17) 0.0219(10) Uani 1 1 d . . .
O4 O 0.31353(17) 0.1907(4) 0.28728(16) 0.0201(10) Uani 1 1 d . . .
N1S N 0.4730(3) 0.2037(7) 0.0755(4) 0.066(2) Uani 1 1 d . . .
C1S C 0.4772(4) 0.2955(8) 0.0690(4) 0.0524(17) Uani 1 1 d . . .
C2S C 0.4838(4) 0.4128(7) 0.0621(4) 0.0524(17) Uani 1 1 d . . .
H2S1 H 0.4757 0.4537 0.0898 0.079 Uiso 1 1 calc R . .
H2S2 H 0.4563 0.4362 0.0298 0.079 Uiso 1 1 calc R . .
H2S3 H 0.5239 0.4282 0.0619 0.079 Uiso 1 1 calc R . .
F1A F 0.3551(2) 0.4732(4) 0.2569(2) 0.0421(12) Uani 0.90 1 d PDU B 1
F2A F 0.4299(2) 0.5230(5) 0.2283(3) 0.0491(18) Uani 0.90 1 d PDU B 1
F3A F 0.3363(2) 0.5691(5) 0.1844(2) 0.0583(15) Uani 0.90 1 d PDU B 1
F4A F 0.3804(3) 0.6525(5) 0.2592(3) 0.0697(17) Uani 0.90 1 d PDU B 1
B1A B 0.3769(5) 0.5557(9) 0.2336(5) 0.043(2) Uani 0.90 1 d PDU B 1
F1A' F 0.435(2) 0.542(5) 0.239(2) 0.061(11) Uani 0.10 1 d PDU C 2
F2A' F 0.388(2) 0.614(4) 0.2912(14) 0.059(9) Uani 0.10 1 d PDU C 2
F3A' F 0.337(2) 0.523(4) 0.219(2) 0.066(10) Uani 0.10 1 d PDU C 2
F4A' F 0.378(2) 0.691(3) 0.2142(17) 0.063(9) Uani 0.10 1 d PDU C 2
B1A' B 0.3854(16) 0.596(3) 0.2413(14) 0.061(9) Uani 0.10 1 d PDU C 2
B1B B 0.1243(4) 0.0288(8) 0.2635(4) 0.035(2) Uani 1 1 d . . .
F1B F 0.14529(18) 0.1105(3) 0.23669(18) 0.0407(11) Uani 1 1 d . . .
F2B F 0.07058(18) 0.0600(4) 0.2666(2) 0.0496(13) Uani 1 1 d . . .
F3B F 0.1640(2) 0.0300(4) 0.3130(2) 0.0533(13) Uani 1 1 d . . .
F4B F 0.1260(2) -0.0707(4) 0.2437(2) 0.0614(15) Uani 1 1 d . . .
B1C B 0.1212(5) 0.8711(10) 0.5115(5) 0.054(3) Uani 0.50 1 d PDU D 1
F1C F 0.1593(6) 0.7984(12) 0.5002(6) 0.059(4) Uani 0.50 1 d PDU D 1
F2C F 0.1314(6) 0.9758(10) 0.4963(6) 0.067(3) Uani 0.50 1 d PDU D 1
F3C F 0.0655(5) 0.8363(12) 0.4866(5) 0.075(3) Uani 0.50 1 d PDU D 1
F4C F 0.1289(8) 0.8718(15) 0.5623(4) 0.063(4) Uani 0.50 1 d PDU D 1
B1C' B 0.1296(6) 0.8854(11) 0.5126(5) 0.051(3) Uani 0.50 1 d PDU E 2
F1C' F 0.1485(6) 0.8042(11) 0.4863(5) 0.042(3) Uani 0.50 1 d PDU E 2
F2C' F 0.1596(5) 0.9822(9) 0.5099(5) 0.051(3) Uani 0.50 1 d PDU E 2
F3C' F 0.0705(4) 0.9027(10) 0.4906(5) 0.060(3) Uani 0.50 1 d PDU E 2
F4C' F 0.1408(7) 0.8540(15) 0.5619(4) 0.058(3) Uani 0.50 1 d PDU E 2
F1D F 0.3757(5) 0.9670(10) 0.4443(5) 0.090(4) Uani 0.65 1 d PDU F 1
F2D F 0.3392(4) 0.7991(6) 0.4522(3) 0.056(2) Uani 0.65 1 d PDU F 1
F3D F 0.4295(3) 0.8503(7) 0.5022(3) 0.0365(19) Uani 0.65 1 d PDU F 1
F4D F 0.3477(4) 0.9222(8) 0.5116(3) 0.069(2) Uani 0.65 1 d PDU F 1
B1D B 0.3731(5) 0.8808(13) 0.4751(5) 0.026(3) Uani 0.65 1 d PDU F 1
F1D' F 0.3372(10) 0.8341(19) 0.5037(9) 0.061(7) Uani 0.20 1 d PDU G 2
F2D' F 0.3511(10) 1.0015(14) 0.4739(9) 0.046(6) Uani 0.20 1 d PDU G 2
F3D' F 0.4271(9) 0.889(2) 0.5094(12) 0.079(15) Uani 0.20 1 d PDU G 2
F4D' F 0.3625(11) 0.851(2) 0.4330(8) 0.063(7) Uani 0.20 1 d PDU G 2
B1D' B 0.3688(10) 0.899(2) 0.4813(9) 0.026(3) Uani 0.20 1 d PDU G 2
F1D" F 0.3153(13) 0.824(2) 0.4487(13) 0.061(13) Uani 0.15 1 d PDU H 3
F2D" F 0.3153(13) 1.006(2) 0.4655(12) 0.053(9) Uani 0.15 1 d PDU H 3
F3D" F 0.3808(15) 0.890(3) 0.5168(9) 0.073(12) Uani 0.15 1 d PDU H 3
F4D" F 0.3846(12) 0.937(3) 0.4384(11) 0.029(8) Uani 0.15 1 d PDU H 3
B1D" B 0.3466(12) 0.916(2) 0.4681(10) 0.030(14) Uani 0.15 1 d PDU H 3
N1R N 0.0254(3) 0.3473(6) 0.4137(3) 0.054(2) Uani 1 1 d . . .
C1R C 0.0205(3) 0.2579(8) 0.4242(3) 0.042(2) Uani 1 1 d . . .
C2R C 0.0157(4) 0.1409(7) 0.4378(4) 0.057(3) Uani 1 1 d . . .
H2R1 H -0.0023 0.0979 0.4071 0.085 Uiso 1 1 calc R . .
H2R2 H -0.0085 0.1356 0.4606 0.085 Uiso 1 1 calc R . .
H2R3 H 0.0548 0.1114 0.4547 0.085 Uiso 1 1 calc R . .


_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
Br1 C1 1.893(6) . ?
Br3 C30 1.886(6) . ?
Br4 C29 1.822(3) . ?
Fe1 N9 2.129(5) . ?
Fe1 N7 2.167(6) . ?
Fe1 N10 2.175(6) . ?
Fe1 N2 2.179(5) . ?
Fe1 N8 2.224(8) . ?
Fe1 N1 2.230(5) . ?
Fe1 N8' 2.280(14) . ?
Fe2 N11 2.128(5) . ?
Fe2 N12 2.161(6) . ?
Fe2 N3 2.182(5) . ?
Fe2 N6 2.194(5) . ?
Fe2 N5 2.214(5) . ?
Fe2 N4 2.233(3) . ?
C1 N1 1.307(9) . ?
C1 C2 1.395(9) . ?
C2 C3 1.364(9) . ?
C3 C4 1.351(10) . ?
C4 C5 1.413(9) . ?
C5 N1 1.357(7) . ?
C5 C6 1.437(9) . ?
C6 N2 1.284(8) . ?
C7 C12 1.375(8) . ?
C7 C8 1.394(9) . ?
C7 N2 1.427(8) . ?
C8 C9 1.378(9) . ?
C9 C10 1.390(9) . ?
C9 C22 1.507(9) . ?
C10 C11 1.392(9) . ?
C11 C12 1.399(9) . ?
C11 C13 1.511(9) . ?
C12 O1 1.373(8) . ?
C13 C14 1.518(9) . ?
C13 C16 1.531(7) . ?
C14 C15 1.497(9) . ?
C15 O1 1.424(7) . ?
C15 O2 1.440(6) . ?
C16 C21 1.349(9) . ?
C16 C17 1.406(9) . ?
C17 C18 1.390(8) . ?
C18 C19 1.360(10) . ?
C18 C23 1.523(9) . ?
C19 C20 1.401(9) . ?
C20 C21 1.407(7) . ?
C20 N3 1.429(8) . ?
C21 O2 1.394(7) . ?
C24 N3 1.268(8) . ?
C24 C25 1.432(7) . ?
N4 C25 1.3900 . ?
N4 C29 1.3900 . ?
C25 C26 1.3900 . ?
C26 C27 1.3900 . ?
C27 C28 1.3900 . ?
C28 C29 1.3900 . ?
C30 N5 1.311(8) . ?
C30 C31 1.412(9) . ?
C31 C32 1.401(9) . ?
C32 C33 1.374(10) . ?
C33 C34 1.388(9) . ?
C34 N5 1.354(7) . ?
C34 C35 1.454(10) . ?
C35 N6 1.252(8) . ?
C36 C41 1.389(9) . ?
C36 C37 1.402(10) . ?
C36 N6 1.433(8) . ?
C37 C38 1.390(10) . ?
C38 C39 1.379(9) . ?
C38 C51 1.507(10) . ?
C39 C40 1.389(9) . ?
C40 C41 1.392(9) . ?
C40 C42 1.520(9) . ?
C41 O3 1.372(8) . ?
C42 C43 1.514(9) . ?
C42 C45 1.534(8) . ?
C43 C44 1.496(9) . ?
C44 O4 1.433(6) . ?
C44 O3 1.437(7) . ?
C45 C50 1.360(9) . ?
C45 C46 1.400(9) . ?
C46 C47 1.409(9) . ?
C47 C48 1.363(10) . ?
C47 C52 1.505(9) . ?
C48 C49 1.407(9) . ?
C49 C50 1.394(8) . ?
C49 N7 1.434(8) . ?
C50 O4 1.386(7) . ?
C53 N7 1.259(8) . ?
C53 C54 1.433(10) . ?
N8 C54 1.3900 . ?
N8 C58 1.3900 . ?
C54 C55 1.3900 . ?
C55 C56 1.3900 . ?
C56 C57 1.3900 . ?
C57 C58 1.3900 . ?
C58 Br2 1.775(7) . ?
C53' N7 1.253(9) . ?
C53' C54' 1.433(12) . ?
N8' C58' 1.383(8) . ?
N8' C54' 1.386(9) . ?
C54' C55' 1.389(9) . ?
C55' C56' 1.390(9) . ?
C56' C57' 1.387(9) . ?
C57' C58' 1.387(9) . ?
C58' Br2' 1.802(10) . ?
C59 N9 1.131(7) . ?
C59 C60 1.467(8) . ?
C61 N10 1.141(10) . ?
C61 C62 1.447(11) . ?
C63 N11 1.122(8) . ?
C63 C64 1.453(8) . ?
C65 N12 1.155(9) . ?
C65 C66 1.464(11) . ?
N1S C1S 1.131(10) . ?
C1S C2S 1.443(12) . ?
F1A B1A 1.372(12) . ?
F2A B1A 1.381(10) . ?
F3A B1A 1.426(14) . ?
F4A B1A 1.355(12) . ?
F1A' B1A' 1.371(16) . ?
F2A' B1A' 1.382(14) . ?
F3A' B1A' 1.425(17) . ?
F4A' B1A' 1.354(15) . ?
B1B F4B 1.326(10) . ?
B1B F2B 1.368(8) . ?
B1B F1B 1.414(9) . ?
B1B F3B 1.415(11) . ?
B1C F4C 1.364(8) . ?
B1C F1C 1.369(8) . ?
B1C F3C 1.372(8) . ?
B1C F2C 1.377(8) . ?
B1C' F4C' 1.365(11) . ?
B1C' F1C' 1.377(10) . ?
B1C' F3C' 1.379(11) . ?
B1C' F2C' 1.385(11) . ?
F1D B1D 1.358(19) . ?
F2D B1D 1.312(16) . ?
F3D B1D 1.386(12) . ?
F4D B1D 1.418(15) . ?
F1D' B1D' 1.36(2) . ?
F2D' B1D' 1.308(19) . ?
F3D' B1D' 1.386(15) . ?
F4D' B1D' 1.418(18) . ?
F1D" B1D" 1.36(2) . ?
F2D" B1D" 1.308(18) . ?
F3D" B1D" 1.388(15) . ?
F4D" B1D" 1.420(18) . ?
N1R C1R 1.133(10) . ?
C1R C2R 1.473(13) . ?

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
N9 Fe1 N7 93.6(2) . . ?
N9 Fe1 N10 87.4(2) . . ?
N7 Fe1 N10 173.9(2) . . ?
N9 Fe1 N2 167.1(2) . . ?
N7 Fe1 N2 96.73(19) . . ?
N10 Fe1 N2 83.2(2) . . ?
N9 Fe1 N8 83.1(5) . . ?
N7 Fe1 N8 77.4(3) . . ?
N10 Fe1 N8 108.7(3) . . ?
N2 Fe1 N8 91.5(5) . . ?
N9 Fe1 N1 111.2(2) . . ?
N7 Fe1 N1 88.89(19) . . ?
N10 Fe1 N1 85.1(2) . . ?
N2 Fe1 N1 76.91(19) . . ?
N8 Fe1 N1 161.0(4) . . ?
N9 Fe1 N8' 85.7(8) . . ?
N7 Fe1 N8' 71.8(4) . . ?
N10 Fe1 N8' 114.3(4) . . ?
N2 Fe1 N8' 90.1(8) . . ?
N8 Fe1 N8' 6.0(6) . . ?
N1 Fe1 N8' 155.4(6) . . ?
N11 Fe2 N12 88.7(2) . . ?
N11 Fe2 N3 93.14(19) . . ?
N12 Fe2 N3 172.5(2) . . ?
N11 Fe2 N6 170.0(2) . . ?
N12 Fe2 N6 85.36(19) . . ?
N3 Fe2 N6 93.77(17) . . ?
N11 Fe2 N5 110.6(2) . . ?
N12 Fe2 N5 85.0(2) . . ?
N3 Fe2 N5 87.62(19) . . ?
N6 Fe2 N5 76.88(19) . . ?
N11 Fe2 N4 84.21(18) . . ?
N12 Fe2 N4 112.0(2) . . ?
N3 Fe2 N4 75.36(17) . . ?
N6 Fe2 N4 90.57(17) . . ?
N5 Fe2 N4 158.22(16) . . ?
N1 C1 C2 125.3(6) . . ?
N1 C1 Br1 116.4(5) . . ?
C2 C1 Br1 118.3(6) . . ?
C3 C2 C1 117.6(7) . . ?
C4 C3 C2 120.1(6) . . ?
C3 C4 C5 118.6(6) . . ?
N1 C5 C4 122.3(6) . . ?
N1 C5 C6 117.8(5) . . ?
C4 C5 C6 119.9(6) . . ?
N2 C6 C5 121.5(6) . . ?
C12 C7 C8 119.5(6) . . ?
C12 C7 N2 119.8(6) . . ?
C8 C7 N2 120.6(5) . . ?
C9 C8 C7 122.4(6) . . ?
C8 C9 C10 116.6(6) . . ?
C8 C9 C22 122.3(6) . . ?
C10 C9 C22 120.9(6) . . ?
C9 C10 C11 123.0(6) . . ?
C10 C11 C12 118.1(6) . . ?
C10 C11 C13 123.4(6) . . ?
C12 C11 C13 118.3(6) . . ?
O1 C12 C7 116.5(6) . . ?
O1 C12 C11 123.2(6) . . ?
C7 C12 C11 120.3(6) . . ?
C11 C13 C14 108.7(5) . . ?
C11 C13 C16 108.5(5) . . ?
C14 C13 C16 106.7(5) . . ?
C15 C14 C13 107.7(5) . . ?
O1 C15 O2 108.9(4) . . ?
O1 C15 C14 112.3(5) . . ?
O2 C15 C14 112.4(5) . . ?
C21 C16 C17 119.7(5) . . ?
C21 C16 C13 119.0(6) . . ?
C17 C16 C13 121.3(6) . . ?
C18 C17 C16 120.4(7) . . ?
C19 C18 C17 119.3(6) . . ?
C19 C18 C23 120.8(6) . . ?
C17 C18 C23 119.9(7) . . ?
C18 C19 C20 121.3(6) . . ?
C19 C20 C21 118.3(6) . . ?
C19 C20 N3 119.2(5) . . ?
C21 C20 N3 122.4(6) . . ?
C16 C21 O2 124.5(5) . . ?
C16 C21 C20 121.0(6) . . ?
O2 C21 C20 114.5(6) . . ?
N3 C24 C25 120.8(6) . . ?
C25 N4 C29 120.0 . . ?
C25 N4 Fe2 111.7(2) . . ?
C29 N4 Fe2 128.3(2) . . ?
N4 C25 C26 120.0 . . ?
N4 C25 C24 116.1(4) . . ?
C26 C25 C24 123.6(4) . . ?
C27 C26 C25 120.0 . . ?
C26 C27 C28 120.0 . . ?
C27 C28 C29 120.0 . . ?
C28 C29 N4 120.0 . . ?
C28 C29 Br4 123.5(2) . . ?
N4 C29 Br4 116.0(2) . . ?
N5 C30 C31 125.5(6) . . ?
N5 C30 Br3 118.1(4) . . ?
C31 C30 Br3 116.4(5) . . ?
C32 C31 C30 115.0(7) . . ?
C33 C32 C31 120.8(6) . . ?
C32 C33 C34 118.9(6) . . ?
N5 C34 C33 122.1(6) . . ?
N5 C34 C35 117.3(5) . . ?
C33 C34 C35 120.6(6) . . ?
N6 C35 C34 121.9(6) . . ?
C41 C36 C37 119.3(6) . . ?
C41 C36 N6 120.0(6) . . ?
C37 C36 N6 120.7(6) . . ?
C38 C37 C36 121.2(7) . . ?
C39 C38 C37 118.2(6) . . ?
C39 C38 C51 121.1(7) . . ?
C37 C38 C51 120.7(7) . . ?
C38 C39 C40 122.0(7) . . ?
C39 C40 C41 119.2(6) . . ?
C39 C40 C42 123.6(6) . . ?
C41 C40 C42 117.0(6) . . ?
O3 C41 C36 115.5(6) . . ?
O3 C41 C40 124.4(6) . . ?
C36 C41 C40 120.1(6) . . ?
C43 C42 C40 108.9(5) . . ?
C43 C42 C45 107.7(5) . . ?
C40 C42 C45 108.6(5) . . ?
C44 C43 C42 107.8(5) . . ?
O4 C44 O3 109.2(4) . . ?
O4 C44 C43 111.8(5) . . ?
O3 C44 C43 112.0(5) . . ?
C50 C45 C46 120.7(5) . . ?
C50 C45 C42 118.2(6) . . ?
C46 C45 C42 121.1(6) . . ?
C45 C46 C47 119.6(7) . . ?
C48 C47 C46 119.1(6) . . ?
C48 C47 C52 120.3(6) . . ?
C46 C47 C52 120.6(7) . . ?
C47 C48 C49 121.3(6) . . ?
C50 C49 C48 118.9(6) . . ?
C50 C49 N7 120.6(6) . . ?
C48 C49 N7 120.6(5) . . ?
C45 C50 O4 124.3(5) . . ?
C45 C50 C49 120.5(6) . . ?
O4 C50 C49 115.2(6) . . ?
N7 C53 C54 123.8(10) . . ?
C54 N8 C58 120.0 . . ?
C54 N8 Fe1 110.2(4) . . ?
C58 N8 Fe1 129.8(4) . . ?
C55 C54 N8 120.0 . . ?
C55 C54 C53 124.2(6) . . ?
N8 C54 C53 115.6(6) . . ?
C54 C55 C56 120.0 . . ?
C55 C56 C57 120.0 . . ?
C58 C57 C56 120.0 . . ?
C57 C58 N8 120.0 . . ?
C57 C58 Br2 121.0(5) . . ?
N8 C58 Br2 119.0(5) . . ?
N7 C53' C54' 116.3(13) . . ?
C58' N8' C54' 117.5(9) . . ?
C58' N8' Fe1 129.0(8) . . ?
C54' N8' Fe1 112.9(7) . . ?
N8' C54' C55' 120.7(9) . . ?
N8' C54' C53' 116.4(10) . . ?
C55' C54' C53' 122.7(10) . . ?
C54' C55' C56' 120.9(10) . . ?
C57' C56' C55' 118.1(10) . . ?
C56' C57' C58' 119.8(10) . . ?
N8' C58' C57' 122.0(9) . . ?
N8' C58' Br2' 116.8(8) . . ?
C57' C58' Br2' 121.2(8) . . ?
N9 C59 C60 179.6(9) . . ?
N10 C61 C62 177.7(9) . . ?
N11 C63 C64 178.7(8) . . ?
N12 C65 C66 176.6(8) . . ?
C1 N1 C5 116.1(5) . . ?
C1 N1 Fe1 133.2(4) . . ?
C5 N1 Fe1 110.7(4) . . ?
C6 N2 C7 116.5(5) . . ?
C6 N2 Fe1 113.0(4) . . ?
C7 N2 Fe1 130.1(4) . . ?
C24 N3 C20 115.9(5) . . ?
C24 N3 Fe2 115.6(5) . . ?
C20 N3 Fe2 128.2(4) . . ?
C30 N5 C34 117.7(5) . . ?
C30 N5 Fe2 131.3(4) . . ?
C34 N5 Fe2 111.0(4) . . ?
C35 N6 C36 118.2(5) . . ?
C35 N6 Fe2 112.9(5) . . ?
C36 N6 Fe2 128.9(4) . . ?
C53' N7 C53 10.4(18) . . ?
C53' N7 C49 109.6(9) . . ?
C53 N7 C49 118.9(8) . . ?
C53' N7 Fe1 122.2(9) . . ?
C53 N7 Fe1 112.6(7) . . ?
C49 N7 Fe1 128.1(4) . . ?
C59 N9 Fe1 174.0(6) . . ?
C61 N10 Fe1 170.4(7) . . ?
C63 N11 Fe2 170.3(6) . . ?
C65 N12 Fe2 173.6(6) . . ?
C12 O1 C15 118.2(5) . . ?
C21 O2 C15 116.7(5) . . ?
C41 O3 C44 118.0(5) . . ?
C50 O4 C44 117.5(5) . . ?
N1S C1S C2S 178.3(12) . . ?
F4A B1A F1A 110.6(9) . . ?
F4A B1A F2A 112.7(9) . . ?
F1A B1A F2A 109.6(8) . . ?
F4A B1A F3A 108.7(9) . . ?
F1A B1A F3A 106.6(8) . . ?
F2A B1A F3A 108.4(8) . . ?
F4A' B1A' F1A' 110.3(17) . . ?
F4A' B1A' F2A' 112.1(18) . . ?
F1A' B1A' F2A' 109.4(16) . . ?
F4A' B1A' F3A' 108.9(17) . . ?
F1A' B1A' F3A' 107.3(17) . . ?
F2A' B1A' F3A' 108.7(16) . . ?
F4B B1B F2B 114.9(7) . . ?
F4B B1B F1B 110.6(6) . . ?
F2B B1B F1B 109.4(7) . . ?
F4B B1B F3B 108.4(7) . . ?
F2B B1B F3B 108.0(6) . . ?
F1B B1B F3B 105.0(6) . . ?
F4C B1C F1C 110.3(10) . . ?
F4C B1C F3C 109.4(10) . . ?
F1C B1C F3C 107.7(10) . . ?
F4C B1C F2C 109.3(9) . . ?
F1C B1C F2C 108.9(9) . . ?
F3C B1C F2C 111.3(11) . . ?
F4C' B1C' F1C' 109.6(10) . . ?
F4C' B1C' F3C' 110.6(10) . . ?
F1C' B1C' F3C' 109.3(10) . . ?
F4C' B1C' F2C' 109.8(10) . . ?
F1C' B1C' F2C' 108.2(10) . . ?
F3C' B1C' F2C' 109.3(11) . . ?
F2D B1D F1D 114.2(12) . . ?
F2D B1D F3D 115.0(12) . . ?
F1D B1D F3D 108.8(12) . . ?
F2D B1D F4D 105.9(11) . . ?
F1D B1D F4D 106.8(11) . . ?
F3D B1D F4D 105.4(11) . . ?
F2D' B1D' F1D' 114.5(17) . . ?
F2D' B1D' F3D' 113.3(17) . . ?
F1D' B1D' F3D' 107.4(17) . . ?
F2D' B1D' F4D' 107.3(16) . . ?
F1D' B1D' F4D' 106.5(16) . . ?
F3D' B1D' F4D' 107.4(17) . . ?
F2D" B1D" F1D" 114.6(18) . . ?
F2D" B1D" F3D" 113.9(17) . . ?
F1D" B1D" F3D" 107.0(17) . . ?
F2D" B1D" F4D" 106.2(16) . . ?
F1D" B1D" F4D" 106.7(16) . . ?
F3D" B1D" F4D" 108.1(18) . . ?
N1R C1R C2R 178.4(9) . . ?

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 C1 C2 C3 -0.3(11) . . . . ?
Br1 C1 C2 C3 180.0(5) . . . . ?
C1 C2 C3 C4 -0.4(11) . . . . ?
C2 C3 C4 C5 0.6(11) . . . . ?
C3 C4 C5 N1 -0.2(10) . . . . ?
C3 C4 C5 C6 179.4(6) . . . . ?
N1 C5 C6 N2 -3.9(9) . . . . ?
C4 C5 C6 N2 176.4(6) . . . . ?
C12 C7 C8 C9 -0.6(8) . . . . ?
N2 C7 C8 C9 176.5(5) . . . . ?
C7 C8 C9 C10 1.8(8) . . . . ?
C7 C8 C9 C22 -174.1(6) . . . . ?
C8 C9 C10 C11 -1.5(8) . . . . ?
C22 C9 C10 C11 174.5(6) . . . . ?
C9 C10 C11 C12 0.0(8) . . . . ?
C9 C10 C11 C13 -175.0(5) . . . . ?
C8 C7 C12 O1 176.9(5) . . . . ?
N2 C7 C12 O1 -0.3(7) . . . . ?
C8 C7 C12 C11 -0.9(8) . . . . ?
N2 C7 C12 C11 -178.1(5) . . . . ?
C10 C11 C12 O1 -176.5(5) . . . . ?
C13 C11 C12 O1 -1.2(7) . . . . ?
C10 C11 C12 C7 1.2(8) . . . . ?
C13 C11 C12 C7 176.5(5) . . . . ?
C10 C11 C13 C14 -155.7(5) . . . . ?
C12 C11 C13 C14 29.2(7) . . . . ?
C10 C11 C13 C16 88.6(7) . . . . ?
C12 C11 C13 C16 -86.5(6) . . . . ?
C11 C13 C14 C15 -57.3(6) . . . . ?
C16 C13 C14 C15 59.6(6) . . . . ?
C13 C14 C15 O1 61.4(6) . . . . ?
C13 C14 C15 O2 -61.9(6) . . . . ?
C11 C13 C16 C21 85.5(7) . . . . ?
C14 C13 C16 C21 -31.5(8) . . . . ?
C11 C13 C16 C17 -92.8(7) . . . . ?
C14 C13 C16 C17 150.2(6) . . . . ?
C21 C16 C17 C18 -1.8(9) . . . . ?
C13 C16 C17 C18 176.6(6) . . . . ?
C16 C17 C18 C19 1.8(10) . . . . ?
C16 C17 C18 C23 -179.9(6) . . . . ?
C17 C18 C19 C20 -1.9(10) . . . . ?
C23 C18 C19 C20 179.8(6) . . . . ?
C18 C19 C20 C21 1.9(10) . . . . ?
C18 C19 C20 N3 178.3(6) . . . . ?
C17 C16 C21 O2 179.3(5) . . . . ?
C13 C16 C21 O2 0.9(9) . . . . ?
C17 C16 C21 C20 1.8(9) . . . . ?
C13 C16 C21 C20 -176.6(5) . . . . ?
C19 C20 C21 C16 -1.9(9) . . . . ?
N3 C20 C21 C16 -178.2(6) . . . . ?
C19 C20 C21 O2 -179.6(5) . . . . ?
N3 C20 C21 O2 4.1(8) . . . . ?
N11 Fe2 N4 C25 100.1(2) . . . . ?
N12 Fe2 N4 C25 -173.7(2) . . . . ?
N3 Fe2 N4 C25 5.3(2) . . . . ?
N6 Fe2 N4 C25 -88.5(2) . . . . ?
N5 Fe2 N4 C25 -34.4(5) . . . . ?
N11 Fe2 N4 C29 -80.5(3) . . . . ?
N12 Fe2 N4 C29 5.7(3) . . . . ?
N3 Fe2 N4 C29 -175.3(3) . . . . ?
N6 Fe2 N4 C29 90.9(3) . . . . ?
N5 Fe2 N4 C29 145.0(4) . . . . ?
C29 N4 C25 C26 0.0 . . . . ?
Fe2 N4 C25 C26 179.4(2) . . . . ?
C29 N4 C25 C24 173.5(4) . . . . ?
Fe2 N4 C25 C24 -7.0(4) . . . . ?
N3 C24 C25 N4 4.9(7) . . . . ?
N3 C24 C25 C26 178.2(4) . . . . ?
N4 C25 C26 C27 0.0 . . . . ?
C24 C25 C26 C27 -173.0(4) . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C28 C29 N4 0.0 . . . . ?
C27 C28 C29 Br4 171.2(3) . . . . ?
C25 N4 C29 C28 0.0 . . . . ?
Fe2 N4 C29 C28 -179.3(3) . . . . ?
C25 N4 C29 Br4 -171.8(3) . . . . ?
Fe2 N4 C29 Br4 8.9(3) . . . . ?
N5 C30 C31 C32 -1.4(10) . . . . ?
Br3 C30 C31 C32 -179.3(5) . . . . ?
C30 C31 C32 C33 -0.2(10) . . . . ?
C31 C32 C33 C34 1.1(10) . . . . ?
C32 C33 C34 N5 -0.7(10) . . . . ?
C32 C33 C34 C35 178.3(6) . . . . ?
N5 C34 C35 N6 1.2(9) . . . . ?
C33 C34 C35 N6 -177.8(6) . . . . ?
C41 C36 C37 C38 1.5(9) . . . . ?
N6 C36 C37 C38 -177.6(5) . . . . ?
C36 C37 C38 C39 -2.6(9) . . . . ?
C36 C37 C38 C51 176.7(6) . . . . ?
C37 C38 C39 C40 1.8(9) . . . . ?
C51 C38 C39 C40 -177.5(6) . . . . ?
C38 C39 C40 C41 0.1(9) . . . . ?
C38 C39 C40 C42 176.1(5) . . . . ?
C37 C36 C41 O3 -178.4(5) . . . . ?
N6 C36 C41 O3 0.6(7) . . . . ?
C37 C36 C41 C40 0.5(8) . . . . ?
N6 C36 C41 C40 179.6(5) . . . . ?
C39 C40 C41 O3 177.5(5) . . . . ?
C42 C40 C41 O3 1.3(8) . . . . ?
C39 C40 C41 C36 -1.3(8) . . . . ?
C42 C40 C41 C36 -177.5(5) . . . . ?
C39 C40 C42 C43 153.4(6) . . . . ?
C41 C40 C42 C43 -30.6(7) . . . . ?
C39 C40 C42 C45 -89.6(7) . . . . ?
C41 C40 C42 C45 86.4(7) . . . . ?
C40 C42 C43 C44 58.8(6) . . . . ?
C45 C42 C43 C44 -58.8(6) . . . . ?
C42 C43 C44 O4 62.0(6) . . . . ?
C42 C43 C44 O3 -60.9(6) . . . . ?
C43 C42 C45 C50 30.9(8) . . . . ?
C40 C42 C45 C50 -86.9(7) . . . . ?
C43 C42 C45 C46 -152.8(6) . . . . ?
C40 C42 C45 C46 89.4(7) . . . . ?
C50 C45 C46 C47 0.3(10) . . . . ?
C42 C45 C46 C47 -175.9(6) . . . . ?
C45 C46 C47 C48 -0.6(10) . . . . ?
C45 C46 C47 C52 178.5(6) . . . . ?
C46 C47 C48 C49 0.1(10) . . . . ?
C52 C47 C48 C49 -179.0(6) . . . . ?
C47 C48 C49 C50 0.8(9) . . . . ?
C47 C48 C49 N7 -178.1(6) . . . . ?
C46 C45 C50 O4 -178.6(6) . . . . ?
C42 C45 C50 O4 -2.3(9) . . . . ?
C46 C45 C50 C49 0.6(9) . . . . ?
C42 C45 C50 C49 176.9(6) . . . . ?
C48 C49 C50 C45 -1.1(9) . . . . ?
N7 C49 C50 C45 177.8(5) . . . . ?
C48 C49 C50 O4 178.2(5) . . . . ?
N7 C49 C50 O4 -2.9(8) . . . . ?
N9 Fe1 N8 C54 -98.4(7) . . . . ?
N7 Fe1 N8 C54 -3.1(6) . . . . ?
N10 Fe1 N8 C54 176.8(6) . . . . ?
N2 Fe1 N8 C54 93.4(7) . . . . ?
N1 Fe1 N8 C54 41.7(17) . . . . ?
N8' Fe1 N8 C54 18(11) . . . . ?
N9 Fe1 N8 C58 83.4(11) . . . . ?
N7 Fe1 N8 C58 178.6(11) . . . . ?
N10 Fe1 N8 C58 -1.5(12) . . . . ?
N2 Fe1 N8 C58 -84.8(11) . . . . ?
N1 Fe1 N8 C58 -136.6(10) . . . . ?
N8' Fe1 N8 C58 -161(12) . . . . ?
C58 N8 C54 C55 0.0 . . . . ?
Fe1 N8 C54 C55 -178.5(11) . . . . ?
C58 N8 C54 C53 -175(2) . . . . ?
Fe1 N8 C54 C53 6.5(18) . . . . ?
N7 C53 C54 C55 177(2) . . . . ?
N7 C53 C54 N8 -9(4) . . . . ?
N8 C54 C55 C56 0.0 . . . . ?
C53 C54 C55 C56 175(2) . . . . ?
C54 C55 C56 C57 0.0 . . . . ?
C55 C56 C57 C58 0.0 . . . . ?
C56 C57 C58 N8 0.0 . . . . ?
C56 C57 C58 Br2 -178.3(13) . . . . ?
C54 N8 C58 C57 0.0 . . . . ?
Fe1 N8 C58 C57 178.1(14) . . . . ?
C54 N8 C58 Br2 178.3(13) . . . . ?
Fe1 N8 C58 Br2 -3.6(14) . . . . ?
N9 Fe1 N8' C58' 79(2) . . . . ?
N7 Fe1 N8' C58' 174(2) . . . . ?
N10 Fe1 N8' C58' -7(2) . . . . ?
N2 Fe1 N8' C58' -89(2) . . . . ?
N8 Fe1 N8' C58' 15(10) . . . . ?
N1 Fe1 N8' C58' -146.3(13) . . . . ?
N9 Fe1 N8' C54' -92.4(16) . . . . ?
N7 Fe1 N8' C54' 2.8(15) . . . . ?
N10 Fe1 N8' C54' -177.6(15) . . . . ?
N2 Fe1 N8' C54' 99.9(16) . . . . ?
N8 Fe1 N8' C54' -156(12) . . . . ?
N1 Fe1 N8' C54' 43(3) . . . . ?
C58' N8' C54' C55' 7(3) . . . . ?
Fe1 N8' C54' C55' 179(2) . . . . ?
C58' N8' C54' C53' -178(4) . . . . ?
Fe1 N8' C54' C53' -6(4) . . . . ?
N7 C53' C54' N8' 7(6) . . . . ?
N7 C53' C54' C55' -178(3) . . . . ?
N8' C54' C55' C56' 1(3) . . . . ?
C53' C54' C55' C56' -173(4) . . . . ?
C54' C55' C56' C57' -8(3) . . . . ?
C55' C56' C57' C58' 7(3) . . . . ?
C54' N8' C58' C57' -8(2) . . . . ?
Fe1 N8' C58' C57' -179(2) . . . . ?
C54' N8' C58' Br2' 172(2) . . . . ?
Fe1 N8' C58' Br2' 1(3) . . . . ?
C56' C57' C58' N8' 1(3) . . . . ?
C56' C57' C58' Br2' -179(2) . . . . ?
C2 C1 N1 C5 0.6(10) . . . . ?
Br1 C1 N1 C5 -179.6(4) . . . . ?
C2 C1 N1 Fe1 179.2(5) . . . . ?
Br1 C1 N1 Fe1 -1.0(8) . . . . ?
C4 C5 N1 C1 -0.4(9) . . . . ?
C6 C5 N1 C1 179.9(6) . . . . ?
C4 C5 N1 Fe1 -179.3(5) . . . . ?
C6 C5 N1 Fe1 1.0(7) . . . . ?
N9 Fe1 N1 C1 12.8(7) . . . . ?
N7 Fe1 N1 C1 -80.7(6) . . . . ?
N10 Fe1 N1 C1 98.0(6) . . . . ?
N2 Fe1 N1 C1 -177.8(6) . . . . ?
N8 Fe1 N1 C1 -124.1(14) . . . . ?
N8' Fe1 N1 C1 -118.2(17) . . . . ?
N9 Fe1 N1 C5 -168.6(4) . . . . ?
N7 Fe1 N1 C5 98.0(4) . . . . ?
N10 Fe1 N1 C5 -83.3(4) . . . . ?
N2 Fe1 N1 C5 0.8(4) . . . . ?
N8 Fe1 N1 C5 54.6(14) . . . . ?
N8' Fe1 N1 C5 60.5(17) . . . . ?
C5 C6 N2 C7 179.1(5) . . . . ?
C5 C6 N2 Fe1 4.5(8) . . . . ?
C12 C7 N2 C6 101.4(7) . . . . ?
C8 C7 N2 C6 -75.7(7) . . . . ?
C12 C7 N2 Fe1 -85.1(6) . . . . ?
C8 C7 N2 Fe1 97.8(6) . . . . ?
N9 Fe1 N2 C6 127.3(9) . . . . ?
N7 Fe1 N2 C6 -90.1(5) . . . . ?
N10 Fe1 N2 C6 83.8(5) . . . . ?
N8 Fe1 N2 C6 -167.6(5) . . . . ?
N1 Fe1 N2 C6 -2.8(4) . . . . ?
N8' Fe1 N2 C6 -161.8(6) . . . . ?
N9 Fe1 N2 C7 -46.4(12) . . . . ?
N7 Fe1 N2 C7 96.3(5) . . . . ?
N10 Fe1 N2 C7 -89.9(5) . . . . ?
N8 Fe1 N2 C7 18.7(6) . . . . ?
N1 Fe1 N2 C7 -176.5(5) . . . . ?
N8' Fe1 N2 C7 24.6(6) . . . . ?
C25 C24 N3 C20 -174.3(5) . . . . ?
C25 C24 N3 Fe2 0.1(7) . . . . ?
C19 C20 N3 C24 84.3(7) . . . . ?
C21 C20 N3 C24 -99.4(7) . . . . ?
C19 C20 N3 Fe2 -89.3(6) . . . . ?
C21 C20 N3 Fe2 87.0(7) . . . . ?
N11 Fe2 N3 C24 -86.2(5) . . . . ?
N12 Fe2 N3 C24 169.7(14) . . . . ?
N6 Fe2 N3 C24 86.6(4) . . . . ?
N5 Fe2 N3 C24 163.3(4) . . . . ?
N4 Fe2 N3 C24 -3.0(4) . . . . ?
N11 Fe2 N3 C20 87.4(5) . . . . ?
N12 Fe2 N3 C20 -16.7(17) . . . . ?
N6 Fe2 N3 C20 -99.8(5) . . . . ?
N5 Fe2 N3 C20 -23.1(4) . . . . ?
N4 Fe2 N3 C20 170.6(5) . . . . ?
C31 C30 N5 C34 1.8(10) . . . . ?
Br3 C30 N5 C34 179.7(4) . . . . ?
C31 C30 N5 Fe2 -178.8(5) . . . . ?
Br3 C30 N5 Fe2 -0.9(8) . . . . ?
C33 C34 N5 C30 -0.8(9) . . . . ?
C35 C34 N5 C30 -179.8(6) . . . . ?
C33 C34 N5 Fe2 179.7(5) . . . . ?
C35 C34 N5 Fe2 0.7(7) . . . . ?
N11 Fe2 N5 C30 -7.7(6) . . . . ?
N12 Fe2 N5 C30 -94.4(6) . . . . ?
N3 Fe2 N5 C30 84.8(6) . . . . ?
N6 Fe2 N5 C30 179.2(6) . . . . ?
N4 Fe2 N5 C30 123.0(6) . . . . ?
N11 Fe2 N5 C34 171.7(4) . . . . ?
N12 Fe2 N5 C34 85.0(4) . . . . ?
N3 Fe2 N5 C34 -95.8(4) . . . . ?
N6 Fe2 N5 C34 -1.4(4) . . . . ?
N4 Fe2 N5 C34 -57.6(7) . . . . ?
C34 C35 N6 C36 179.8(6) . . . . ?
C34 C35 N6 Fe2 -2.5(8) . . . . ?
C41 C36 N6 C35 -94.2(7) . . . . ?
C37 C36 N6 C35 84.8(7) . . . . ?
C41 C36 N6 Fe2 88.4(6) . . . . ?
C37 C36 N6 Fe2 -92.5(6) . . . . ?
N11 Fe2 N6 C35 -137.6(11) . . . . ?
N12 Fe2 N6 C35 -83.9(5) . . . . ?
N3 Fe2 N6 C35 88.7(5) . . . . ?
N5 Fe2 N6 C35 2.1(4) . . . . ?
N4 Fe2 N6 C35 164.1(5) . . . . ?
N11 Fe2 N6 C36 39.8(14) . . . . ?
N12 Fe2 N6 C36 93.6(5) . . . . ?
N3 Fe2 N6 C36 -93.8(5) . . . . ?
N5 Fe2 N6 C36 179.5(5) . . . . ?
N4 Fe2 N6 C36 -18.5(5) . . . . ?
C54' C53' N7 C53 18(18) . . . . ?
C54' C53' N7 C49 173(3) . . . . ?
C54' C53' N7 Fe1 -5(6) . . . . ?
C54 C53 N7 C53' -154(24) . . . . ?
C54 C53 N7 C49 179(2) . . . . ?
C54 C53 N7 Fe1 5(3) . . . . ?
C50 C49 N7 C53' 97(3) . . . . ?
C48 C49 N7 C53' -84(3) . . . . ?
C50 C49 N7 C53 102.5(19) . . . . ?
C48 C49 N7 C53 -78.6(19) . . . . ?
C50 C49 N7 Fe1 -85.2(7) . . . . ?
C48 C49 N7 Fe1 93.7(6) . . . . ?
N9 Fe1 N7 C53' 85(3) . . . . ?
N10 Fe1 N7 C53' -176(4) . . . . ?
N2 Fe1 N7 C53' -87(3) . . . . ?
N8 Fe1 N7 C53' 3(3) . . . . ?
N1 Fe1 N7 C53' -163(3) . . . . ?
N8' Fe1 N7 C53' 1(3) . . . . ?
N9 Fe1 N7 C53 81.1(17) . . . . ?
N10 Fe1 N7 C53 180(100) . . . . ?
N2 Fe1 N7 C53 -91.1(17) . . . . ?
N8 Fe1 N7 C53 -1.0(17) . . . . ?
N1 Fe1 N7 C53 -167.8(17) . . . . ?
N8' Fe1 N7 C53 -3(2) . . . . ?
N9 Fe1 N7 C49 -91.6(5) . . . . ?
N10 Fe1 N7 C49 7(2) . . . . ?
N2 Fe1 N7 C49 96.2(5) . . . . ?
N8 Fe1 N7 C49 -173.7(7) . . . . ?
N1 Fe1 N7 C49 19.5(5) . . . . ?
N8' Fe1 N7 C49 -175.9(10) . . . . ?
C60 C59 N9 Fe1 -13(100) . . . . ?
N7 Fe1 N9 C59 -91(6) . . . . ?
N10 Fe1 N9 C59 95(6) . . . . ?
N2 Fe1 N9 C59 52(6) . . . . ?
N8 Fe1 N9 C59 -14(6) . . . . ?
N1 Fe1 N9 C59 179(100) . . . . ?
N8' Fe1 N9 C59 -19(6) . . . . ?
C62 C61 N10 Fe1 49(26) . . . . ?
N9 Fe1 N10 C61 -101(3) . . . . ?
N7 Fe1 N10 C61 160(3) . . . . ?
N2 Fe1 N10 C61 70(3) . . . . ?
N8 Fe1 N10 C61 -19(3) . . . . ?
N1 Fe1 N10 C61 147(3) . . . . ?
N8' Fe1 N10 C61 -17(4) . . . . ?
C64 C63 N11 Fe2 134(35) . . . . ?
N12 Fe2 N11 C63 -103(4) . . . . ?
N3 Fe2 N11 C63 85(4) . . . . ?
N6 Fe2 N11 C63 -49(4) . . . . ?
N5 Fe2 N11 C63 173(3) . . . . ?
N4 Fe2 N11 C63 10(4) . . . . ?
C66 C65 N12 Fe2 -3(18) . . . . ?
N11 Fe2 N12 C65 82(5) . . . . ?
N3 Fe2 N12 C65 -174(4) . . . . ?
N6 Fe2 N12 C65 -90(5) . . . . ?
N5 Fe2 N12 C65 -167(5) . . . . ?
N4 Fe2 N12 C65 -1(5) . . . . ?
C7 C12 O1 C15 -174.9(4) . . . . ?
C11 C12 O1 C15 2.9(7) . . . . ?
O2 C15 O1 C12 91.4(6) . . . . ?
C14 C15 O1 C12 -33.8(6) . . . . ?
C16 C21 O2 C15 0.3(8) . . . . ?
C20 C21 O2 C15 178.0(5) . . . . ?
O1 C15 O2 C21 -94.4(6) . . . . ?
C14 C15 O2 C21 30.8(7) . . . . ?
C36 C41 O3 C44 177.4(5) . . . . ?
C40 C41 O3 C44 -1.5(8) . . . . ?
O4 C44 O3 C41 -92.5(6) . . . . ?
C43 C44 O3 C41 32.0(6) . . . . ?
C45 C50 O4 C44 2.8(8) . . . . ?
C49 C50 O4 C44 -176.4(5) . . . . ?
O3 C44 O4 C50 91.3(6) . . . . ?
C43 C44 O4 C50 -33.2(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.913
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.946
_refine_diff_density_max         2.085
_refine_diff_density_min         -1.654
_refine_diff_density_rms         0.155
####################################################################### 
# 
# 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_mo_om370_0m
_database_code_depnum_ccdc_archive 'CCDC 1437221'
_audit_update_record             
;
2015-11-16 deposited with the CCDC.
2016-01-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C74 H74 B4 F16 Fe2 N14 O4'
_chemical_formula_weight         1682.41

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'
F F 0.0171 0.0103 '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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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'

_cell_length_a                   23.784(4)
_cell_length_b                   12.120(2)
_cell_length_c                   27.502(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.953(5)
_cell_angle_gamma                90.00
_cell_volume                     7583(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3092
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      20.94

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3456
_exptl_absorpt_coefficient_mu    0.482
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9098
_exptl_absorpt_correction_T_max  0.9763
_exptl_absorpt_process_details   
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_special_details           
; 
 It should be noted that the esd's of the cell dimensions are probably too low;
 they should be multiplied by a factor of 2 to 10
;
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_specimen_suppport 'magnetic support whith MicroMount'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Micorfocus source E025 IuS'
_diffrn_source_type              'Bruker APEX DUO'
_diffrn_source_power             50
_diffrn_source_current           0.6
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_radiation_monochromator  'Quazar MX Multilayer Optics'
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measurement_device_type  'APEX DUO Kappa 4-axis goniometer'
_diffrn_measurement_method       
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            62427
_diffrn_reflns_av_R_equivalents  0.1513
_diffrn_reflns_av_sigmaI/netI    0.1277
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         0.90
_diffrn_reflns_theta_max         23.33
_reflns_number_total             10939
_reflns_number_gt                5857
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2 v2011.4-0'
_computing_cell_refinement       'Bruker APEX2 v2011.4-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0564P)²+45.8607P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10939
_refine_ls_number_parameters     1041
_refine_ls_number_restraints     1154
_refine_ls_R_factor_all          0.1694
_refine_ls_R_factor_gt           0.0809
_refine_ls_wR_factor_ref         0.2068
_refine_ls_wR_factor_gt          0.1705
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.15522(4) 0.44327(9) 0.32559(4) 0.0194(3) Uani 1 1 d . . .
Fe2 Fe 0.35056(4) 0.98808(9) 0.17901(4) 0.0195(3) Uani 1 1 d . . .
C1 C 0.3253(3) 0.8570(7) 0.0707(3) 0.0247(16) Uani 1 1 d U . .
C2 C 0.3212(3) 0.7628(7) 0.0415(3) 0.0324(18) Uani 1 1 d U . .
H2 H 0.3086 0.7678 0.0054 0.039 Uiso 1 1 calc R . .
C3 C 0.3352(3) 0.6631(7) 0.0644(3) 0.0333(18) Uani 1 1 d U . .
H3 H 0.3323 0.5977 0.0448 0.040 Uiso 1 1 calc R . .
C4 C 0.3535(3) 0.6590(7) 0.1163(3) 0.0297(17) Uani 1 1 d U . .
H4 H 0.3635 0.5901 0.1331 0.036 Uiso 1 1 calc R . .
C5 C 0.3576(3) 0.7537(7) 0.1442(3) 0.0239(16) Uani 1 1 d U . .
C6 C 0.3793(3) 0.7537(7) 0.1994(3) 0.0223(16) Uani 1 1 d U . .
H6 H 0.3923 0.6865 0.2168 0.027 Uiso 1 1 calc R . .
C7 C 0.3122(4) 0.9715(7) 0.0474(3) 0.035(2) Uani 1 1 d U . .
H7A H 0.2817 1.0065 0.0595 0.053 Uiso 1 1 calc R . .
H7B H 0.2986 0.9654 0.0103 0.053 Uiso 1 1 calc R . .
H7C H 0.3480 1.0164 0.0575 0.053 Uiso 1 1 calc R . .
C8 C 0.4070(3) 0.8342(6) 0.2787(3) 0.0167(15) Uani 1 1 d U . .
C9 C 0.4682(3) 0.8366(6) 0.2996(3) 0.0195(16) Uani 1 1 d U . .
H9 H 0.4923 0.8419 0.2776 0.023 Uiso 1 1 calc R . .
C10 C 0.4940(3) 0.8316(6) 0.3511(3) 0.0206(16) Uani 1 1 d U . .
C11 C 0.4576(3) 0.8254(6) 0.3830(3) 0.0198(16) Uani 1 1 d U . .
H11 H 0.4747 0.8241 0.4188 0.024 Uiso 1 1 calc R . .
C12 C 0.3969(3) 0.8213(6) 0.3631(3) 0.0176(14) Uani 1 1 d U . .
C13 C 0.3715(3) 0.8248(6) 0.3115(3) 0.0165(14) Uani 1 1 d U . .
C14 C 0.5600(3) 0.8305(7) 0.3730(3) 0.034(2) Uani 1 1 d U . .
H14A H 0.5779 0.8047 0.3471 0.050 Uiso 1 1 calc R . .
H14B H 0.5711 0.7809 0.4024 0.050 Uiso 1 1 calc R . .
H14C H 0.5740 0.9053 0.3837 0.050 Uiso 1 1 calc R . .
C15 C 0.3561(3) 0.8056(6) 0.3958(3) 0.0199(15) Uani 1 1 d U . .
H15 H 0.3734 0.8407 0.4298 0.024 Uiso 1 1 calc R . .
C16 C 0.2969(3) 0.8578(6) 0.3692(3) 0.0206(16) Uani 1 1 d U . .
H16A H 0.2692 0.8472 0.3896 0.025 Uiso 1 1 calc R . .
H16B H 0.3016 0.9380 0.3646 0.025 Uiso 1 1 calc R . .
C17 C 0.2740(3) 0.8021(6) 0.3186(3) 0.0211(15) Uani 1 1 d U . .
H17 H 0.2350 0.8356 0.3008 0.025 Uiso 1 1 calc R . .
C18 C 0.3467(3) 0.6832(6) 0.4022(3) 0.0159(14) Uani 1 1 d U . .
C19 C 0.3826(3) 0.6190(6) 0.4412(3) 0.0194(16) Uani 1 1 d U . .
H19 H 0.4132 0.6541 0.4666 0.023 Uiso 1 1 calc R . .
C20 C 0.3753(3) 0.5062(6) 0.4443(3) 0.0211(16) Uani 1 1 d U . .
C21 C 0.3292(3) 0.4583(6) 0.4073(3) 0.0207(16) Uani 1 1 d U . .
H21 H 0.3223 0.3815 0.4091 0.025 Uiso 1 1 calc R . .
C22 C 0.2931(3) 0.5182(6) 0.3680(3) 0.0165(14) Uani 1 1 d U . .
C23 C 0.3016(3) 0.6319(6) 0.3648(3) 0.0167(14) Uani 1 1 d U . .
C24 C 0.4175(3) 0.4397(7) 0.4855(3) 0.032(2) Uani 1 1 d U . .
H24A H 0.4474 0.4065 0.4720 0.048 Uiso 1 1 calc R . .
H24B H 0.3959 0.3814 0.4971 0.048 Uiso 1 1 calc R . .
H24C H 0.4365 0.4882 0.5141 0.048 Uiso 1 1 calc R . .
C25 C 0.2590(3) 0.4254(6) 0.2910(3) 0.0188(16) Uani 1 1 d U . .
H25 H 0.2980 0.4315 0.2888 0.023 Uiso 1 1 calc R . .
C26 C 0.2146(3) 0.3688(6) 0.2509(3) 0.0200(15) Uani 1 1 d U . .
C27 C 0.2280(3) 0.3278(6) 0.2091(3) 0.0243(17) Uani 1 1 d U . .
H27 H 0.2666 0.3350 0.2061 0.029 Uiso 1 1 calc R . .
C28 C 0.1847(3) 0.2760(6) 0.1715(3) 0.0261(17) Uani 1 1 d U . .
H28 H 0.1926 0.2479 0.1420 0.031 Uiso 1 1 calc R . .
C29 C 0.1292(3) 0.2661(6) 0.1780(3) 0.0261(17) Uani 1 1 d U . .
H29 H 0.0986 0.2307 0.1526 0.031 Uiso 1 1 calc R . .
C30 C 0.1180(3) 0.3072(6) 0.2211(3) 0.0227(16) Uani 1 1 d U . .
C31 C 0.0581(3) 0.2942(7) 0.2284(3) 0.0296(19) Uani 1 1 d U . .
H31A H 0.0620 0.2594 0.2614 0.044 Uiso 1 1 calc R . .
H31B H 0.0336 0.2479 0.2012 0.044 Uiso 1 1 calc R . .
H31C H 0.0398 0.3669 0.2275 0.044 Uiso 1 1 calc R . .
N1 N 0.3421(2) 0.8533(5) 0.1219(2) 0.0182(13) Uani 1 1 d U . .
N2 N 0.3813(2) 0.8420(5) 0.2247(2) 0.0176(13) Uani 1 1 d U . .
N3 N 0.2463(3) 0.4668(5) 0.3291(2) 0.0197(13) Uani 1 1 d U . .
N4 N 0.1589(3) 0.3602(5) 0.2569(2) 0.0205(13) Uani 1 1 d U . .
O1 O 0.31209(19) 0.8182(4) 0.28717(17) 0.0185(11) Uani 1 1 d U . .
O2 O 0.26530(19) 0.6861(4) 0.32356(17) 0.0204(11) Uani 1 1 d U . .
N5 N 0.0710(3) 0.4156(5) 0.3341(2) 0.0274(16) Uani 1 1 d . . .
N6 N 0.1818(3) 0.2898(6) 0.3649(2) 0.0273(17) Uani 1 1 d . . .
C32 C 0.0284(4) 0.4106(6) 0.3455(3) 0.031(2) Uani 1 1 d . . .
C33 C -0.0240(4) 0.4012(7) 0.3615(3) 0.041(2) Uani 1 1 d . . .
H33A H -0.0136 0.3731 0.3964 0.062 Uiso 1 1 calc R . .
H33B H -0.0515 0.3501 0.3389 0.062 Uiso 1 1 calc R . .
H33C H -0.0424 0.4739 0.3601 0.062 Uiso 1 1 calc R . .
C34 C 0.1945(3) 0.2063(8) 0.3853(3) 0.031(2) Uani 1 1 d . . .
C35 C 0.2106(4) 0.1012(7) 0.4118(3) 0.038(2) Uani 1 1 d . . .
H35A H 0.2535 0.0938 0.4230 0.058 Uiso 1 1 calc R . .
H35B H 0.1935 0.0404 0.3888 0.058 Uiso 1 1 calc R . .
H35C H 0.1957 0.0990 0.4415 0.058 Uiso 1 1 calc R . .
C36 C 0.1774(3) 0.5606(7) 0.4342(3) 0.0253(16) Uani 1 1 d U . .
C37 C 0.1813(3) 0.6558(7) 0.4644(3) 0.0289(17) Uani 1 1 d U . .
H37 H 0.1918 0.6480 0.5003 0.035 Uiso 1 1 calc R . .
C38 C 0.1705(3) 0.7590(7) 0.4437(3) 0.0294(18) Uani 1 1 d U . .
H38 H 0.1748 0.8223 0.4649 0.035 Uiso 1 1 calc R . .
C39 C 0.1530(3) 0.7694(7) 0.3912(3) 0.0272(17) Uani 1 1 d U . .
H39 H 0.1439 0.8393 0.3752 0.033 Uiso 1 1 calc R . .
C40 C 0.1493(3) 0.6713(6) 0.3622(3) 0.0203(15) Uani 1 1 d U . .
C41 C 0.1874(4) 0.4479(7) 0.4560(3) 0.038(2) Uani 1 1 d U . .
H41A H 0.1561 0.3987 0.4367 0.056 Uiso 1 1 calc R . .
H41B H 0.1870 0.4500 0.4916 0.056 Uiso 1 1 calc R . .
H41C H 0.2255 0.4205 0.4543 0.056 Uiso 1 1 calc R . .
C42 C 0.1284(3) 0.6760(7) 0.3074(3) 0.0221(16) Uani 1 1 d U . .
H42 H 0.1172 0.7450 0.2911 0.027 Uiso 1 1 calc R . .
C43 C 0.0982(3) 0.5973(6) 0.2274(3) 0.0177(15) Uani 1 1 d U . .
C44 C 0.0377(3) 0.5942(6) 0.2081(3) 0.0210(16) Uani 1 1 d U . .
H44 H 0.0148 0.5870 0.2311 0.025 Uiso 1 1 calc R . .
C45 C 0.0093(3) 0.6011(6) 0.1567(3) 0.0229(16) Uani 1 1 d U . .
C46 C 0.0435(3) 0.6136(6) 0.1239(3) 0.0212(16) Uani 1 1 d U . .
H46 H 0.0248 0.6192 0.0884 0.025 Uiso 1 1 calc R . .
C47 C 0.1051(3) 0.6180(6) 0.1420(3) 0.0174(14) Uani 1 1 d U . .
C48 C 0.1320(3) 0.6115(6) 0.1933(3) 0.0153(14) Uani 1 1 d U . .
C49 C -0.0566(3) 0.5969(7) 0.1364(3) 0.032(2) Uani 1 1 d U . .
H49A H -0.0691 0.6300 0.1025 0.047 Uiso 1 1 calc R . .
H49B H -0.0740 0.6380 0.1592 0.047 Uiso 1 1 calc R . .
H49C H -0.0697 0.5199 0.1344 0.047 Uiso 1 1 calc R . .
C50 C 0.1427(3) 0.6364(6) 0.1066(3) 0.0196(15) Uani 1 1 d U . .
H50 H 0.1233 0.6043 0.0723 0.023 Uiso 1 1 calc R . .
C51 C 0.2023(3) 0.5816(6) 0.1306(3) 0.0232(16) Uani 1 1 d U . .
H51A H 0.1973 0.5012 0.1342 0.028 Uiso 1 1 calc R . .
H51B H 0.2286 0.5933 0.1090 0.028 Uiso 1 1 calc R . .
C52 C 0.2281(3) 0.6330(6) 0.1816(3) 0.0180(15) Uani 1 1 d U . .
H52 H 0.2669 0.5968 0.1976 0.022 Uiso 1 1 calc R . .
C53 C 0.1536(3) 0.7600(6) 0.1024(3) 0.0198(15) Uani 1 1 d U . .
C54 C 0.1163(3) 0.8263(6) 0.0655(3) 0.0193(16) Uani 1 1 d U . .
H54 H 0.0841 0.7939 0.0406 0.023 Uiso 1 1 calc R . .
C55 C 0.1257(3) 0.9403(7) 0.0645(3) 0.0237(16) Uani 1 1 d U . .
C56 C 0.1737(3) 0.9859(6) 0.1011(3) 0.0186(15) Uani 1 1 d U . .
H56 H 0.1813 1.0628 0.1006 0.022 Uiso 1 1 calc R . .
C57 C 0.2105(3) 0.9196(6) 0.1382(3) 0.0190(15) Uani 1 1 d U . .
C58 C 0.2006(3) 0.8055(6) 0.1390(3) 0.0175(14) Uani 1 1 d U . .
C59 C 0.0831(3) 1.0134(7) 0.0261(3) 0.0288(19) Uani 1 1 d U . .
H59A H 0.0734 0.9788 -0.0075 0.043 Uiso 1 1 calc R . .
H59B H 0.1014 1.0854 0.0248 0.043 Uiso 1 1 calc R . .
H59C H 0.0472 1.0233 0.0362 0.043 Uiso 1 1 calc R . .
C60 C 0.2461(3) 1.0159(6) 0.2130(3) 0.0171(15) Uani 1 1 d U . .
H60 H 0.2065 1.0156 0.2141 0.021 Uiso 1 1 calc R . .
C61 C 0.2907(3) 1.0703(6) 0.2530(3) 0.0209(15) Uani 1 1 d U . .
C62 C 0.2762(3) 1.1177(6) 0.2937(3) 0.0234(16) Uani 1 1 d U . .
H62 H 0.2371 1.1149 0.2958 0.028 Uiso 1 1 calc R . .
C63 C 0.3203(3) 1.1694(6) 0.3312(3) 0.0282(17) Uani 1 1 d U . .
H63 H 0.3123 1.2008 0.3602 0.034 Uiso 1 1 calc R . .
C64 C 0.3758(3) 1.1740(6) 0.3256(3) 0.0268(17) Uani 1 1 d U . .
H64 H 0.4062 1.2101 0.3508 0.032 Uiso 1 1 calc R . .
C65 C 0.3883(3) 1.1276(6) 0.2844(3) 0.0233(16) Uani 1 1 d U . .
C66 C 0.4482(3) 1.1345(6) 0.2773(3) 0.0271(19) Uani 1 1 d U . .
H66A H 0.4653 1.0604 0.2795 0.041 Uiso 1 1 calc R . .
H66B H 0.4734 1.1814 0.3038 0.041 Uiso 1 1 calc R . .
H66C H 0.4453 1.1661 0.2438 0.041 Uiso 1 1 calc R . .
N7 N 0.1624(2) 0.5700(5) 0.3834(2) 0.0231(14) Uani 1 1 d U . .
N8 N 0.1248(3) 0.5897(5) 0.2809(2) 0.0211(14) Uani 1 1 d U . .
N9 N 0.2589(2) 0.9685(5) 0.1763(2) 0.0176(13) Uani 1 1 d U . .
N10 N 0.3461(2) 1.0755(5) 0.2478(2) 0.0181(13) Uani 1 1 d U . .
O3 O 0.19211(19) 0.6174(4) 0.21506(17) 0.0189(11) Uani 1 1 d U . .
O4 O 0.2385(2) 0.7480(4) 0.17768(18) 0.0195(11) Uani 1 1 d U . .
C67 C 0.4771(4) 1.0244(7) 0.1560(3) 0.027(2) Uani 1 1 d . . .
C68 C 0.5304(3) 1.0347(7) 0.1405(3) 0.036(2) Uani 1 1 d . . .
H68A H 0.5205 1.0644 0.1059 0.054 Uiso 1 1 calc R . .
H68B H 0.5487 0.9620 0.1414 0.054 Uiso 1 1 calc R . .
H68C H 0.5578 1.0847 0.1638 0.054 Uiso 1 1 calc R . .
C69 C 0.3037(4) 1.2178(8) 0.1124(3) 0.033(2) Uani 1 1 d . . .
C70 C 0.2822(4) 1.3131(8) 0.0809(4) 0.049(3) Uani 1 1 d . . .
H70A H 0.3093 1.3307 0.0611 0.073 Uiso 1 1 calc R . .
H70B H 0.2796 1.3761 0.1025 0.073 Uiso 1 1 calc R . .
H70C H 0.2432 1.2970 0.0577 0.073 Uiso 1 1 calc R . .
N11 N 0.4352(3) 1.0182(5) 0.1680(2) 0.0284(17) Uani 1 1 d . . .
N12 N 0.3208(3) 1.1437(6) 0.1374(3) 0.0309(17) Uani 1 1 d . . .
N1X N 0.4772(3) 0.8022(7) 0.0795(3) 0.052(2) Uani 1 1 d . . .
C1X C 0.4792(4) 0.7102(9) 0.0722(3) 0.038(2) Uani 1 1 d . . .
C2X C 0.4822(4) 0.5932(7) 0.0632(4) 0.059(3) Uani 1 1 d . . .
H2X1 H 0.4804 0.5525 0.0936 0.089 Uiso 1 1 calc R . .
H2X2 H 0.5191 0.5761 0.0559 0.089 Uiso 1 1 calc R . .
H2X3 H 0.4490 0.5716 0.0343 0.089 Uiso 1 1 calc R . .
N1Y N 0.0200(3) 0.6535(8) 0.4071(3) 0.052(2) Uani 1 1 d . . .
C1Y C 0.0182(4) 0.7399(10) 0.4209(4) 0.042(3) Uani 1 1 d . . .
C2Y C 0.0145(5) 0.8564(9) 0.4358(4) 0.066(3) Uani 1 1 d . . .
H2Y1 H 0.0542 0.8871 0.4487 0.099 Uiso 1 1 calc R . .
H2Y2 H -0.0053 0.8602 0.4625 0.099 Uiso 1 1 calc R . .
H2Y3 H -0.0080 0.8990 0.4062 0.099 Uiso 1 1 calc R . .
B1A B 0.3732(5) 0.1190(9) 0.4774(4) 0.040(3) Uani 1 1 d . . .
F1A F 0.3367(2) 0.2066(4) 0.4591(2) 0.0613(16) Uani 1 1 d . . .
F2A F 0.3507(3) 0.0597(5) 0.5093(2) 0.079(2) Uani 1 1 d . . .
F3A F 0.4294(2) 0.1541(4) 0.50390(19) 0.0547(15) Uani 1 1 d . . .
F4A F 0.3761(3) 0.0537(5) 0.4371(2) 0.0761(19) Uani 1 1 d . . .
B1B B 0.3846(5) 0.4581(9) 0.2331(4) 0.040(3) Uani 1 1 d . . .
F1B F 0.3596(2) 0.5386(4) 0.25763(19) 0.0439(13) Uani 1 1 d . . .
F2B F 0.3426(2) 0.4378(6) 0.1863(2) 0.076(2) Uani 1 1 d . . .
F3B F 0.3958(3) 0.3673(5) 0.2606(3) 0.096(2) Uani 1 1 d . . .
F4B F 0.43325(19) 0.5024(4) 0.2230(2) 0.0509(15) Uani 1 1 d . . .
B1C B 0.1208(5) 0.3724(15) 0.0121(4) 0.064(4) Uani 1 1 d . . .
F1C F 0.1321(3) 0.3557(7) 0.0617(2) 0.090(2) Uani 1 1 d . . .
F2C F 0.0637(3) 0.3632(11) -0.0122(3) 0.178(5) Uani 1 1 d . . .
F3C F 0.1501(3) 0.2941(5) -0.0096(2) 0.0707(18) Uani 1 1 d . . .
F4C F 0.1432(5) 0.4722(6) 0.0010(3) 0.121(3) Uani 1 1 d . . .
B1D B 0.1193(4) 0.9627(8) 0.2626(4) 0.027(2) Uani 1 1 d . . .
F1D F 0.06574(19) 0.9271(4) 0.2670(2) 0.0515(15) Uani 1 1 d . . .
F2D F 0.1149(3) 1.0625(4) 0.2397(3) 0.0743(19) Uani 1 1 d . . .
F3D F 0.1587(2) 0.9696(5) 0.3106(2) 0.0582(16) Uani 1 1 d . . .
F4D F 0.14022(19) 0.8852(4) 0.23482(17) 0.0378(12) Uani 1 1 d . . .


_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 N5 2.110(7) . ?
Fe1 N6 2.151(8) . ?
Fe1 N3 2.158(6) . ?
Fe1 N8 2.161(6) . ?
Fe1 N4 2.166(6) . ?
Fe1 N7 2.181(6) . ?
Fe2 N11 2.153(7) . ?
Fe2 N2 2.170(6) . ?
Fe2 N9 2.173(6) . ?
Fe2 N10 2.197(6) . ?
Fe2 N12 2.212(8) . ?
Fe2 N1 2.234(6) . ?
C1 N1 1.349(9) . ?
C1 C2 1.383(11) . ?
C1 C7 1.522(11) . ?
C2 C3 1.358(11) . ?
C3 C4 1.368(11) . ?
C4 C5 1.368(11) . ?
C5 N1 1.354(9) . ?
C5 C6 1.453(10) . ?
C6 N2 1.270(9) . ?
C8 C9 1.399(10) . ?
C8 C13 1.408(10) . ?
C8 N2 1.435(9) . ?
C9 C10 1.370(10) . ?
C10 C11 1.403(10) . ?
C10 C14 1.510(10) . ?
C11 C12 1.387(10) . ?
C12 C13 1.371(10) . ?
C12 C15 1.516(10) . ?
C13 O1 1.379(8) . ?
C15 C18 1.518(10) . ?
C15 C16 1.523(10) . ?
C16 C17 1.499(10) . ?
C17 O2 1.434(9) . ?
C17 O1 1.436(8) . ?
C18 C23 1.397(10) . ?
C18 C19 1.397(9) . ?
C19 C20 1.384(10) . ?
C20 C21 1.388(10) . ?
C20 C24 1.508(10) . ?
C21 C22 1.374(10) . ?
C22 C23 1.399(10) . ?
C22 N3 1.442(9) . ?
C23 O2 1.376(8) . ?
C25 N3 1.274(9) . ?
C25 C26 1.458(10) . ?
C26 C27 1.373(10) . ?
C26 N4 1.384(9) . ?
C27 C28 1.379(10) . ?
C28 C29 1.388(10) . ?
C29 C30 1.380(10) . ?
C30 N4 1.332(9) . ?
C30 C31 1.503(10) . ?
N5 C32 1.147(10) . ?
N6 C34 1.155(10) . ?
C32 C33 1.441(12) . ?
C34 C35 1.462(12) . ?
C36 N7 1.342(9) . ?
C36 C37 1.410(11) . ?
C36 C41 1.483(11) . ?
C37 C38 1.368(11) . ?
C38 C39 1.389(11) . ?
C39 C40 1.419(10) . ?
C40 N7 1.356(9) . ?
C40 C42 1.444(10) . ?
C42 N8 1.264(9) . ?
C43 C44 1.382(10) . ?
C43 C48 1.413(10) . ?
C43 N8 1.424(9) . ?
C44 C45 1.380(10) . ?
C45 C46 1.390(10) . ?
C45 C49 1.504(10) . ?
C46 C47 1.405(10) . ?
C47 C48 1.371(10) . ?
C47 C50 1.517(10) . ?
C48 O3 1.381(8) . ?
C50 C53 1.530(10) . ?
C50 C51 1.532(10) . ?
C51 C52 1.492(10) . ?
C52 O4 1.425(8) . ?
C52 O3 1.441(8) . ?
C53 C58 1.383(10) . ?
C53 C54 1.392(10) . ?
C54 C55 1.401(10) . ?
C55 C56 1.398(10) . ?
C55 C59 1.517(10) . ?
C56 C57 1.388(10) . ?
C57 C58 1.405(10) . ?
C57 N9 1.439(9) . ?
C58 O4 1.367(8) . ?
C60 N9 1.272(8) . ?
C60 C61 1.446(10) . ?
C61 N10 1.368(9) . ?
C61 C62 1.388(10) . ?
C62 C63 1.387(10) . ?
C63 C64 1.374(10) . ?
C64 C65 1.374(10) . ?
C65 N10 1.353(9) . ?
C65 C66 1.497(10) . ?
C67 N11 1.140(9) . ?
C67 C68 1.455(11) . ?
C69 N12 1.132(10) . ?
C69 C70 1.445(12) . ?
N1X C1X 1.137(11) . ?
C1X C2X 1.444(13) . ?
N1Y C1Y 1.118(12) . ?
C1Y C2Y 1.480(14) . ?
B1A F2A 1.359(12) . ?
B1A F1A 1.372(11) . ?
B1A F4A 1.381(12) . ?
B1A F3A 1.390(12) . ?
B1B F3B 1.317(12) . ?
B1B F4B 1.375(12) . ?
B1B F2B 1.402(11) . ?
B1B F1B 1.413(12) . ?
B1C F1C 1.328(12) . ?
B1C F2C 1.331(13) . ?
B1C F4C 1.392(16) . ?
B1C F3C 1.409(15) . ?
B1D F2D 1.354(11) . ?
B1D F3D 1.380(10) . ?
B1D F1D 1.382(10) . ?
B1D F4D 1.392(11) . ?

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
N5 Fe1 N6 87.5(2) . . ?
N5 Fe1 N3 171.3(2) . . ?
N6 Fe1 N3 87.0(2) . . ?
N5 Fe1 N8 91.3(2) . . ?
N6 Fe1 N8 175.4(2) . . ?
N3 Fe1 N8 94.7(2) . . ?
N5 Fe1 N4 107.8(2) . . ?
N6 Fe1 N4 87.4(2) . . ?
N3 Fe1 N4 78.7(2) . . ?
N8 Fe1 N4 88.7(2) . . ?
N5 Fe1 N7 84.6(2) . . ?
N6 Fe1 N7 107.1(2) . . ?
N3 Fe1 N7 90.6(2) . . ?
N8 Fe1 N7 77.2(2) . . ?
N4 Fe1 N7 161.6(2) . . ?
N11 Fe2 N2 92.8(2) . . ?
N11 Fe2 N9 169.7(2) . . ?
N2 Fe2 N9 95.5(2) . . ?
N11 Fe2 N10 108.8(2) . . ?
N2 Fe2 N10 89.3(2) . . ?
N9 Fe2 N10 77.4(2) . . ?
N11 Fe2 N12 87.4(2) . . ?
N2 Fe2 N12 176.0(2) . . ?
N9 Fe2 N12 84.7(2) . . ?
N10 Fe2 N12 86.9(2) . . ?
N11 Fe2 N1 85.5(2) . . ?
N2 Fe2 N1 75.9(2) . . ?
N9 Fe2 N1 90.7(2) . . ?
N10 Fe2 N1 160.1(2) . . ?
N12 Fe2 N1 108.1(2) . . ?
N1 C1 C2 121.9(8) . . ?
N1 C1 C7 115.5(7) . . ?
C2 C1 C7 122.5(7) . . ?
C3 C2 C1 119.9(8) . . ?
C2 C3 C4 118.6(8) . . ?
C3 C4 C5 120.2(8) . . ?
N1 C5 C4 121.9(7) . . ?
N1 C5 C6 116.1(7) . . ?
C4 C5 C6 122.0(8) . . ?
N2 C6 C5 121.2(7) . . ?
C9 C8 C13 118.9(6) . . ?
C9 C8 N2 120.2(6) . . ?
C13 C8 N2 120.9(6) . . ?
C10 C9 C8 121.5(7) . . ?
C9 C10 C11 118.5(7) . . ?
C9 C10 C14 120.9(7) . . ?
C11 C10 C14 120.6(7) . . ?
C12 C11 C10 121.0(7) . . ?
C13 C12 C11 120.0(7) . . ?
C13 C12 C15 117.0(6) . . ?
C11 C12 C15 122.9(6) . . ?
C12 C13 O1 125.4(6) . . ?
C12 C13 C8 120.1(6) . . ?
O1 C13 C8 114.5(6) . . ?
C12 C15 C18 109.5(6) . . ?
C12 C15 C16 108.9(6) . . ?
C18 C15 C16 108.4(6) . . ?
C17 C16 C15 107.1(6) . . ?
O2 C17 O1 109.0(6) . . ?
O2 C17 C16 112.2(6) . . ?
O1 C17 C16 112.1(6) . . ?
C23 C18 C19 118.9(7) . . ?
C23 C18 C15 117.2(6) . . ?
C19 C18 C15 123.8(6) . . ?
C20 C19 C18 122.5(7) . . ?
C19 C20 C21 117.0(7) . . ?
C19 C20 C24 120.4(7) . . ?
C21 C20 C24 122.6(7) . . ?
C22 C21 C20 122.4(7) . . ?
C21 C22 C23 120.0(7) . . ?
C21 C22 N3 121.7(6) . . ?
C23 C22 N3 118.3(6) . . ?
O2 C23 C18 123.8(6) . . ?
O2 C23 C22 117.0(6) . . ?
C18 C23 C22 119.1(7) . . ?
N3 C25 C26 120.8(7) . . ?
C27 C26 N4 122.4(7) . . ?
C27 C26 C25 120.6(7) . . ?
N4 C26 C25 117.0(6) . . ?
C26 C27 C28 119.2(7) . . ?
C27 C28 C29 118.3(7) . . ?
C30 C29 C28 120.5(7) . . ?
N4 C30 C29 121.7(7) . . ?
N4 C30 C31 117.9(7) . . ?
C29 C30 C31 120.3(7) . . ?
C1 N1 C5 117.4(7) . . ?
C1 N1 Fe2 130.4(5) . . ?
C5 N1 Fe2 112.1(5) . . ?
C6 N2 C8 116.6(6) . . ?
C6 N2 Fe2 114.7(5) . . ?
C8 N2 Fe2 128.5(5) . . ?
C25 N3 C22 117.6(6) . . ?
C25 N3 Fe1 112.8(5) . . ?
C22 N3 Fe1 129.6(4) . . ?
C30 N4 C26 117.9(6) . . ?
C30 N4 Fe1 131.5(5) . . ?
C26 N4 Fe1 110.6(4) . . ?
C13 O1 C17 117.0(5) . . ?
C23 O2 C17 118.3(5) . . ?
C32 N5 Fe1 169.2(6) . . ?
C34 N6 Fe1 178.1(7) . . ?
N5 C32 C33 177.6(9) . . ?
N6 C34 C35 179.3(9) . . ?
N7 C36 C37 119.7(8) . . ?
N7 C36 C41 117.6(7) . . ?
C37 C36 C41 122.6(7) . . ?
C38 C37 C36 122.1(8) . . ?
C37 C38 C39 118.6(8) . . ?
C38 C39 C40 117.4(8) . . ?
N7 C40 C39 123.2(7) . . ?
N7 C40 C42 116.8(7) . . ?
C39 C40 C42 119.9(7) . . ?
N8 C42 C40 121.0(7) . . ?
C44 C43 C48 118.7(7) . . ?
C44 C43 N8 119.5(6) . . ?
C48 C43 N8 121.8(6) . . ?
C45 C44 C43 122.4(7) . . ?
C44 C45 C46 117.9(7) . . ?
C44 C45 C49 121.7(7) . . ?
C46 C45 C49 120.5(7) . . ?
C45 C46 C47 121.5(7) . . ?
C48 C47 C46 119.2(7) . . ?
C48 C47 C50 119.0(6) . . ?
C46 C47 C50 121.8(6) . . ?
C47 C48 O3 123.8(6) . . ?
C47 C48 C43 120.4(6) . . ?
O3 C48 C43 115.8(6) . . ?
C47 C50 C53 109.7(6) . . ?
C47 C50 C51 107.6(6) . . ?
C53 C50 C51 107.5(6) . . ?
C52 C51 C50 107.5(6) . . ?
O4 C52 O3 108.9(5) . . ?
O4 C52 C51 111.7(6) . . ?
O3 C52 C51 112.8(6) . . ?
C58 C53 C54 120.6(7) . . ?
C58 C53 C50 117.0(6) . . ?
C54 C53 C50 122.2(6) . . ?
C53 C54 C55 120.8(7) . . ?
C56 C55 C54 118.5(7) . . ?
C56 C55 C59 120.6(7) . . ?
C54 C55 C59 120.8(7) . . ?
C57 C56 C55 120.5(7) . . ?
C56 C57 C58 120.6(7) . . ?
C56 C57 N9 119.7(7) . . ?
C58 C57 N9 119.7(6) . . ?
O4 C58 C53 125.0(7) . . ?
O4 C58 C57 116.1(6) . . ?
C53 C58 C57 118.9(7) . . ?
N9 C60 C61 121.2(6) . . ?
N10 C61 C62 122.6(7) . . ?
N10 C61 C60 117.1(6) . . ?
C62 C61 C60 120.3(7) . . ?
C63 C62 C61 118.4(7) . . ?
C64 C63 C62 118.5(7) . . ?
C63 C64 C65 121.5(7) . . ?
N10 C65 C64 120.8(7) . . ?
N10 C65 C66 117.3(7) . . ?
C64 C65 C66 121.9(7) . . ?
C36 N7 C40 118.9(7) . . ?
C36 N7 Fe1 129.7(6) . . ?
C40 N7 Fe1 111.4(5) . . ?
C42 N8 C43 118.5(7) . . ?
C42 N8 Fe1 113.3(5) . . ?
C43 N8 Fe1 128.0(5) . . ?
C60 N9 C57 116.0(6) . . ?
C60 N9 Fe2 113.1(5) . . ?
C57 N9 Fe2 130.7(4) . . ?
C65 N10 C61 118.2(6) . . ?
C65 N10 Fe2 130.8(5) . . ?
C61 N10 Fe2 111.0(4) . . ?
C48 O3 C52 117.5(5) . . ?
C58 O4 C52 117.9(5) . . ?
N11 C67 C68 178.8(9) . . ?
N12 C69 C70 179.5(12) . . ?
C67 N11 Fe2 169.9(6) . . ?
C69 N12 Fe2 174.0(7) . . ?
N1X C1X C2X 179.6(13) . . ?
N1Y C1Y C2Y 176.6(11) . . ?
F2A B1A F1A 108.7(9) . . ?
F2A B1A F4A 109.8(9) . . ?
F1A B1A F4A 108.9(8) . . ?
F2A B1A F3A 108.9(8) . . ?
F1A B1A F3A 111.4(8) . . ?
F4A B1A F3A 109.3(8) . . ?
F3B B1B F4B 113.6(9) . . ?
F3B B1B F2B 110.6(9) . . ?
F4B B1B F2B 107.4(8) . . ?
F3B B1B F1B 110.2(8) . . ?
F4B B1B F1B 108.8(8) . . ?
F2B B1B F1B 105.9(8) . . ?
F1C B1C F2C 112.0(10) . . ?
F1C B1C F4C 112.4(12) . . ?
F2C B1C F4C 111.3(12) . . ?
F1C B1C F3C 110.8(11) . . ?
F2C B1C F3C 106.9(12) . . ?
F4C B1C F3C 102.9(9) . . ?
F2D B1D F3D 109.3(8) . . ?
F2D B1D F1D 111.9(7) . . ?
F3D B1D F1D 108.8(7) . . ?
F2D B1D F4D 109.7(7) . . ?
F3D B1D F4D 108.3(7) . . ?
F1D B1D F4D 108.8(7) . . ?

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 C1 C2 C3 -1.0(12) . . . . ?
C7 C1 C2 C3 177.9(7) . . . . ?
C1 C2 C3 C4 -0.5(12) . . . . ?
C2 C3 C4 C5 -0.1(12) . . . . ?
C3 C4 C5 N1 2.0(12) . . . . ?
C3 C4 C5 C6 -177.2(7) . . . . ?
N1 C5 C6 N2 2.7(10) . . . . ?
C4 C5 C6 N2 -178.0(7) . . . . ?
C13 C8 C9 C10 -0.8(11) . . . . ?
N2 C8 C9 C10 178.6(7) . . . . ?
C8 C9 C10 C11 -0.9(11) . . . . ?
C8 C9 C10 C14 178.0(7) . . . . ?
C9 C10 C11 C12 1.8(11) . . . . ?
C14 C10 C11 C12 -177.1(7) . . . . ?
C10 C11 C12 C13 -0.9(11) . . . . ?
C10 C11 C12 C15 175.0(7) . . . . ?
C11 C12 C13 O1 178.1(6) . . . . ?
C15 C12 C13 O1 1.9(11) . . . . ?
C11 C12 C13 C8 -0.9(11) . . . . ?
C15 C12 C13 C8 -177.1(6) . . . . ?
C9 C8 C13 C12 1.8(11) . . . . ?
N2 C8 C13 C12 -177.7(6) . . . . ?
C9 C8 C13 O1 -177.3(6) . . . . ?
N2 C8 C13 O1 3.2(10) . . . . ?
C13 C12 C15 C18 87.5(8) . . . . ?
C11 C12 C15 C18 -88.5(8) . . . . ?
C13 C12 C15 C16 -30.8(9) . . . . ?
C11 C12 C15 C16 153.1(7) . . . . ?
C12 C15 C16 C17 58.9(8) . . . . ?
C18 C15 C16 C17 -60.2(7) . . . . ?
C15 C16 C17 O2 61.3(7) . . . . ?
C15 C16 C17 O1 -61.6(8) . . . . ?
C12 C15 C18 C23 -86.9(7) . . . . ?
C16 C15 C18 C23 31.9(8) . . . . ?
C12 C15 C18 C19 89.1(8) . . . . ?
C16 C15 C18 C19 -152.2(7) . . . . ?
C23 C18 C19 C20 0.1(10) . . . . ?
C15 C18 C19 C20 -175.8(7) . . . . ?
C18 C19 C20 C21 -1.7(10) . . . . ?
C18 C19 C20 C24 176.5(7) . . . . ?
C19 C20 C21 C22 2.2(11) . . . . ?
C24 C20 C21 C22 -175.9(7) . . . . ?
C20 C21 C22 C23 -1.0(11) . . . . ?
C20 C21 C22 N3 178.3(6) . . . . ?
C19 C18 C23 O2 -177.1(6) . . . . ?
C15 C18 C23 O2 -1.0(10) . . . . ?
C19 C18 C23 C22 1.1(10) . . . . ?
C15 C18 C23 C22 177.3(6) . . . . ?
C21 C22 C23 O2 177.7(6) . . . . ?
N3 C22 C23 O2 -1.6(9) . . . . ?
C21 C22 C23 C18 -0.7(10) . . . . ?
N3 C22 C23 C18 180.0(6) . . . . ?
N3 C25 C26 C27 177.6(7) . . . . ?
N3 C25 C26 N4 -1.5(10) . . . . ?
N4 C26 C27 C28 0.0(11) . . . . ?
C25 C26 C27 C28 -179.1(7) . . . . ?
C26 C27 C28 C29 -0.9(11) . . . . ?
C27 C28 C29 C30 0.0(11) . . . . ?
C28 C29 C30 N4 2.0(12) . . . . ?
C28 C29 C30 C31 -178.8(7) . . . . ?
C2 C1 N1 C5 2.9(10) . . . . ?
C7 C1 N1 C5 -176.1(6) . . . . ?
C2 C1 N1 Fe2 -178.1(5) . . . . ?
C7 C1 N1 Fe2 2.9(9) . . . . ?
C4 C5 N1 C1 -3.4(10) . . . . ?
C6 C5 N1 C1 175.9(6) . . . . ?
C4 C5 N1 Fe2 177.4(6) . . . . ?
C6 C5 N1 Fe2 -3.3(8) . . . . ?
N11 Fe2 N1 C1 -82.7(6) . . . . ?
N2 Fe2 N1 C1 -176.8(6) . . . . ?
N9 Fe2 N1 C1 87.8(6) . . . . ?
N10 Fe2 N1 C1 140.4(7) . . . . ?
N12 Fe2 N1 C1 3.1(6) . . . . ?
N11 Fe2 N1 C5 96.4(5) . . . . ?
N2 Fe2 N1 C5 2.3(5) . . . . ?
N9 Fe2 N1 C5 -93.2(5) . . . . ?
N10 Fe2 N1 C5 -40.5(9) . . . . ?
N12 Fe2 N1 C5 -177.9(5) . . . . ?
C5 C6 N2 C8 -176.1(6) . . . . ?
C5 C6 N2 Fe2 -0.4(9) . . . . ?
C9 C8 N2 C6 81.4(9) . . . . ?
C13 C8 N2 C6 -99.1(8) . . . . ?
C9 C8 N2 Fe2 -93.5(7) . . . . ?
C13 C8 N2 Fe2 86.0(8) . . . . ?
N11 Fe2 N2 C6 -85.6(5) . . . . ?
N9 Fe2 N2 C6 88.3(5) . . . . ?
N10 Fe2 N2 C6 165.6(5) . . . . ?
N12 Fe2 N2 C6 -178(100) . . . . ?
N1 Fe2 N2 C6 -1.0(5) . . . . ?
N11 Fe2 N2 C8 89.4(6) . . . . ?
N9 Fe2 N2 C8 -96.7(6) . . . . ?
N10 Fe2 N2 C8 -19.4(6) . . . . ?
N12 Fe2 N2 C8 -3(4) . . . . ?
N1 Fe2 N2 C8 174.0(6) . . . . ?
C26 C25 N3 C22 178.0(6) . . . . ?
C26 C25 N3 Fe1 -0.3(8) . . . . ?
C21 C22 N3 C25 -86.2(8) . . . . ?
C23 C22 N3 C25 93.1(8) . . . . ?
C21 C22 N3 Fe1 91.7(8) . . . . ?
C23 C22 N3 Fe1 -89.0(7) . . . . ?
N5 Fe1 N3 C25 139.9(15) . . . . ?
N6 Fe1 N3 C25 89.2(5) . . . . ?
N8 Fe1 N3 C25 -86.5(5) . . . . ?
N4 Fe1 N3 C25 1.2(5) . . . . ?
N7 Fe1 N3 C25 -163.8(5) . . . . ?
N5 Fe1 N3 C22 -38.0(19) . . . . ?
N6 Fe1 N3 C22 -88.8(6) . . . . ?
N8 Fe1 N3 C22 95.5(6) . . . . ?
N4 Fe1 N3 C22 -176.8(6) . . . . ?
N7 Fe1 N3 C22 18.3(6) . . . . ?
C29 C30 N4 C26 -2.9(11) . . . . ?
C31 C30 N4 C26 177.8(7) . . . . ?
C29 C30 N4 Fe1 175.5(5) . . . . ?
C31 C30 N4 Fe1 -3.8(10) . . . . ?
C27 C26 N4 C30 2.0(11) . . . . ?
C25 C26 N4 C30 -178.9(6) . . . . ?
C27 C26 N4 Fe1 -176.8(6) . . . . ?
C25 C26 N4 Fe1 2.4(8) . . . . ?
N5 Fe1 N4 C30 5.6(7) . . . . ?
N6 Fe1 N4 C30 92.2(7) . . . . ?
N3 Fe1 N4 C30 179.6(7) . . . . ?
N8 Fe1 N4 C30 -85.3(7) . . . . ?
N7 Fe1 N4 C30 -124.8(8) . . . . ?
N5 Fe1 N4 C26 -175.9(5) . . . . ?
N6 Fe1 N4 C26 -89.3(5) . . . . ?
N3 Fe1 N4 C26 -1.9(5) . . . . ?
N8 Fe1 N4 C26 93.2(5) . . . . ?
N7 Fe1 N4 C26 53.6(9) . . . . ?
C12 C13 O1 C17 -2.6(10) . . . . ?
C8 C13 O1 C17 176.5(6) . . . . ?
O2 C17 O1 C13 -91.3(7) . . . . ?
C16 C17 O1 C13 33.4(8) . . . . ?
C18 C23 O2 C17 -0.2(9) . . . . ?
C22 C23 O2 C17 -178.5(6) . . . . ?
O1 C17 O2 C23 93.6(6) . . . . ?
C16 C17 O2 C23 -31.0(8) . . . . ?
N6 Fe1 N5 C32 94(4) . . . . ?
N3 Fe1 N5 C32 43(5) . . . . ?
N8 Fe1 N5 C32 -90(4) . . . . ?
N4 Fe1 N5 C32 -179(100) . . . . ?
N7 Fe1 N5 C32 -13(4) . . . . ?
N5 Fe1 N6 C34 34(21) . . . . ?
N3 Fe1 N6 C34 -152(21) . . . . ?
N8 Fe1 N6 C34 -41(23) . . . . ?
N4 Fe1 N6 C34 -74(21) . . . . ?
N7 Fe1 N6 C34 118(21) . . . . ?
Fe1 N5 C32 C33 -74(23) . . . . ?
Fe1 N6 C34 C35 -107(66) . . . . ?
N7 C36 C37 C38 -0.3(11) . . . . ?
C41 C36 C37 C38 -178.2(7) . . . . ?
C36 C37 C38 C39 2.4(11) . . . . ?
C37 C38 C39 C40 -1.9(11) . . . . ?
C38 C39 C40 N7 -0.6(11) . . . . ?
C38 C39 C40 C42 176.8(7) . . . . ?
N7 C40 C42 N8 -2.6(10) . . . . ?
C39 C40 C42 N8 179.9(7) . . . . ?
C48 C43 C44 C45 2.0(11) . . . . ?
N8 C43 C44 C45 -180.0(7) . . . . ?
C43 C44 C45 C46 -1.1(11) . . . . ?
C43 C44 C45 C49 179.6(7) . . . . ?
C44 C45 C46 C47 0.6(11) . . . . ?
C49 C45 C46 C47 179.9(7) . . . . ?
C45 C46 C47 C48 -0.9(11) . . . . ?
C45 C46 C47 C50 -177.3(7) . . . . ?
C46 C47 C48 O3 -178.5(6) . . . . ?
C50 C47 C48 O3 -2.0(11) . . . . ?
C46 C47 C48 C43 1.8(11) . . . . ?
C50 C47 C48 C43 178.3(6) . . . . ?
C44 C43 C48 C47 -2.3(11) . . . . ?
N8 C43 C48 C47 179.7(7) . . . . ?
C44 C43 C48 O3 178.0(6) . . . . ?
N8 C43 C48 O3 0.0(10) . . . . ?
C48 C47 C50 C53 -85.3(8) . . . . ?
C46 C47 C50 C53 91.2(8) . . . . ?
C48 C47 C50 C51 31.4(9) . . . . ?
C46 C47 C50 C51 -152.2(7) . . . . ?
C47 C50 C51 C52 -58.5(7) . . . . ?
C53 C50 C51 C52 59.6(7) . . . . ?
C50 C51 C52 O4 -62.5(7) . . . . ?
C50 C51 C52 O3 60.6(8) . . . . ?
C47 C50 C53 C58 85.9(8) . . . . ?
C51 C50 C53 C58 -30.8(8) . . . . ?
C47 C50 C53 C54 -90.3(8) . . . . ?
C51 C50 C53 C54 153.0(7) . . . . ?
C58 C53 C54 C55 0.2(11) . . . . ?
C50 C53 C54 C55 176.3(6) . . . . ?
C53 C54 C55 C56 0.7(10) . . . . ?
C53 C54 C55 C59 -176.6(7) . . . . ?
C54 C55 C56 C57 -1.4(10) . . . . ?
C59 C55 C56 C57 175.9(7) . . . . ?
C55 C56 C57 C58 1.2(10) . . . . ?
C55 C56 C57 N9 -178.5(6) . . . . ?
C54 C53 C58 O4 177.7(6) . . . . ?
C50 C53 C58 O4 1.5(10) . . . . ?
C54 C53 C58 C57 -0.4(10) . . . . ?
C50 C53 C58 C57 -176.7(6) . . . . ?
C56 C57 C58 O4 -178.6(6) . . . . ?
N9 C57 C58 O4 1.1(9) . . . . ?
C56 C57 C58 C53 -0.3(10) . . . . ?
N9 C57 C58 C53 179.4(6) . . . . ?
N9 C60 C61 N10 4.7(10) . . . . ?
N9 C60 C61 C62 -177.4(7) . . . . ?
N10 C61 C62 C63 -2.0(11) . . . . ?
C60 C61 C62 C63 -179.8(7) . . . . ?
C61 C62 C63 C64 1.9(11) . . . . ?
C62 C63 C64 C65 -0.9(12) . . . . ?
C63 C64 C65 N10 0.0(12) . . . . ?
C63 C64 C65 C66 178.5(7) . . . . ?
C37 C36 N7 C40 -2.3(10) . . . . ?
C41 C36 N7 C40 175.7(7) . . . . ?
C37 C36 N7 Fe1 177.5(5) . . . . ?
C41 C36 N7 Fe1 -4.5(10) . . . . ?
C39 C40 N7 C36 2.8(10) . . . . ?
C42 C40 N7 C36 -174.7(6) . . . . ?
C39 C40 N7 Fe1 -177.1(6) . . . . ?
C42 C40 N7 Fe1 5.5(8) . . . . ?
N5 Fe1 N7 C36 82.8(6) . . . . ?
N6 Fe1 N7 C36 -2.9(7) . . . . ?
N3 Fe1 N7 C36 -89.9(6) . . . . ?
N8 Fe1 N7 C36 175.4(6) . . . . ?
N4 Fe1 N7 C36 -143.9(7) . . . . ?
N5 Fe1 N7 C40 -97.4(5) . . . . ?
N6 Fe1 N7 C40 176.9(5) . . . . ?
N3 Fe1 N7 C40 89.9(5) . . . . ?
N8 Fe1 N7 C40 -4.8(5) . . . . ?
N4 Fe1 N7 C40 35.9(9) . . . . ?
C40 C42 N8 C43 173.6(6) . . . . ?
C40 C42 N8 Fe1 -1.9(9) . . . . ?
C44 C43 N8 C42 -82.2(9) . . . . ?
C48 C43 N8 C42 95.8(9) . . . . ?
C44 C43 N8 Fe1 92.6(8) . . . . ?
C48 C43 N8 Fe1 -89.4(8) . . . . ?
N5 Fe1 N8 C42 87.8(5) . . . . ?
N6 Fe1 N8 C42 162(3) . . . . ?
N3 Fe1 N8 C42 -85.9(5) . . . . ?
N4 Fe1 N8 C42 -164.5(5) . . . . ?
N7 Fe1 N8 C42 3.6(5) . . . . ?
N5 Fe1 N8 C43 -87.2(6) . . . . ?
N6 Fe1 N8 C43 -13(3) . . . . ?
N3 Fe1 N8 C43 99.1(6) . . . . ?
N4 Fe1 N8 C43 20.5(6) . . . . ?
N7 Fe1 N8 C43 -171.3(6) . . . . ?
C61 C60 N9 C57 -178.6(6) . . . . ?
C61 C60 N9 Fe2 -3.5(8) . . . . ?
C56 C57 N9 C60 79.7(8) . . . . ?
C58 C57 N9 C60 -100.0(8) . . . . ?
C56 C57 N9 Fe2 -94.3(7) . . . . ?
C58 C57 N9 Fe2 85.9(8) . . . . ?
N11 Fe2 N9 C60 -126.7(13) . . . . ?
N2 Fe2 N9 C60 89.4(5) . . . . ?
N10 Fe2 N9 C60 1.3(5) . . . . ?
N12 Fe2 N9 C60 -86.7(5) . . . . ?
N1 Fe2 N9 C60 165.2(5) . . . . ?
N11 Fe2 N9 C57 47.4(16) . . . . ?
N2 Fe2 N9 C57 -96.5(6) . . . . ?
N10 Fe2 N9 C57 175.5(6) . . . . ?
N12 Fe2 N9 C57 87.5(6) . . . . ?
N1 Fe2 N9 C57 -20.6(6) . . . . ?
C64 C65 N10 C61 0.0(10) . . . . ?
C66 C65 N10 C61 -178.7(7) . . . . ?
C64 C65 N10 Fe2 -177.6(5) . . . . ?
C66 C65 N10 Fe2 3.8(10) . . . . ?
C62 C61 N10 C65 1.1(10) . . . . ?
C60 C61 N10 C65 178.9(6) . . . . ?
C62 C61 N10 Fe2 179.1(6) . . . . ?
C60 C61 N10 Fe2 -3.0(8) . . . . ?
N11 Fe2 N10 C65 -9.8(7) . . . . ?
N2 Fe2 N10 C65 82.9(6) . . . . ?
N9 Fe2 N10 C65 178.7(6) . . . . ?
N12 Fe2 N10 C65 -96.0(6) . . . . ?
N1 Fe2 N10 C65 124.2(7) . . . . ?
N11 Fe2 N10 C61 172.5(5) . . . . ?
N2 Fe2 N10 C61 -94.8(5) . . . . ?
N9 Fe2 N10 C61 1.0(5) . . . . ?
N12 Fe2 N10 C61 86.3(5) . . . . ?
N1 Fe2 N10 C61 -53.5(8) . . . . ?
C47 C48 O3 C52 0.9(10) . . . . ?
C43 C48 O3 C52 -179.4(6) . . . . ?
O4 C52 O3 C48 93.3(7) . . . . ?
C51 C52 O3 C48 -31.3(8) . . . . ?
C53 C58 O4 C52 -1.6(9) . . . . ?
C57 C58 O4 C52 176.6(6) . . . . ?
O3 C52 O4 C58 -92.3(7) . . . . ?
C51 C52 O4 C58 33.0(8) . . . . ?
C68 C67 N11 Fe2 118(39) . . . . ?
N2 Fe2 N11 C67 89(4) . . . . ?
N9 Fe2 N11 C67 -55(4) . . . . ?
N10 Fe2 N11 C67 179(100) . . . . ?
N12 Fe2 N11 C67 -95(4) . . . . ?
N1 Fe2 N11 C67 14(4) . . . . ?
C70 C69 N12 Fe2 -158(100) . . . . ?
N11 Fe2 N12 C69 96(6) . . . . ?
N2 Fe2 N12 C69 -171(5) . . . . ?
N9 Fe2 N12 C69 -77(6) . . . . ?
N10 Fe2 N12 C69 -155(6) . . . . ?
N1 Fe2 N12 C69 12(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        23.33
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.994
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.098
####################################################################### 
# 
# 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_om417_0m
_database_code_depnum_ccdc_archive 'CCDC 1437222'
_audit_update_record             
;
2015-11-16 deposited with the CCDC.
2016-01-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H77 B4 F16 Fe2 N15 O4'
_chemical_formula_weight         1675.43

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'
O O 0.0106 0.0060 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   P4(2)/n

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

_cell_length_a                   23.8568(5)
_cell_length_b                   23.8568(5)
_cell_length_c                   13.3382(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7591.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9863
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      25.61

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3448
_exptl_absorpt_coefficient_mu    0.481
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7949
_exptl_absorpt_correction_T_max  0.9535
_exptl_absorpt_process_details   
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_special_details           
; 
 It should be noted that the esd's of the cell dimensions are probably too low;
 they should be multiplied by a factor of 2 to 10
;
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_specimen_suppport 'magnetic support whith MicroMount'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating anode X-ray tube'
_diffrn_source_type              'Bruker-Nonius FR 591'
_diffrn_source_power             50
_diffrn_source_current           70
_diffrn_source_size              '3 mm x 0.3 mm fine focus'
_diffrn_radiation_monochromator  'Multilayer Montel 200 mirrors'
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measurement_device_type  'Kappa 4-axis goniometer bruker-nonius'
_diffrn_measurement_method       
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            52970
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.21
_diffrn_reflns_theta_max         26.38
_reflns_number_total             7785
_reflns_number_gt                5006
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2 v2011.4-0'
_computing_cell_refinement       'Bruker APEX2 v2011.4-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1378P)²+9.0848P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7785
_refine_ls_number_parameters     720
_refine_ls_number_restraints     1289
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.0713
_refine_ls_wR_factor_ref         0.2464
_refine_ls_wR_factor_gt          0.2027
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.032
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.67259(2) 0.44252(2) 0.11706(4) 0.04987(16) Uani 1 1 d . . .
C1 C 0.62844(17) 0.35763(17) 0.2682(3) 0.0610(10) Uani 1 1 d U . .
H1 H 0.6497 0.3308 0.2318 0.073 Uiso 1 1 calc R . .
C2 C 0.59926(18) 0.33997(19) 0.3507(3) 0.0666(10) Uani 1 1 d U . .
H2 H 0.6009 0.3019 0.3712 0.080 Uiso 1 1 calc R . .
C3 C 0.56735(17) 0.37822(18) 0.4038(3) 0.0628(10) Uani 1 1 d U . .
H3 H 0.5466 0.3671 0.4613 0.075 Uiso 1 1 calc R . .
C4 C 0.56653(16) 0.43278(18) 0.3711(3) 0.0586(9) Uani 1 1 d U . .
H4 H 0.5446 0.4598 0.4057 0.070 Uiso 1 1 calc R . .
C5 C 0.59726(14) 0.44842(15) 0.2885(3) 0.0504(8) Uani 1 1 d U . .
C6 C 0.60059(15) 0.50672(16) 0.2514(3) 0.0564(9) Uani 1 1 d U . .
H6A H 0.5642 0.5257 0.2627 0.068 Uiso 1 1 calc R . .
H6B H 0.6297 0.5273 0.2894 0.068 Uiso 1 1 calc R . .
C7 C 0.62400(14) 0.56222(15) 0.1014(3) 0.0493(8) Uani 1 1 d U . .
C8 C 0.65877(16) 0.60127(16) 0.1454(3) 0.0609(10) Uani 1 1 d U . .
H8 H 0.6762 0.5928 0.2077 0.073 Uiso 1 1 calc R . .
C9 C 0.66860(18) 0.65259(18) 0.1003(4) 0.0700(11) Uani 1 1 d U . .
C10 C 0.64063(17) 0.66592(16) 0.0123(3) 0.0625(10) Uani 1 1 d U . .
H10 H 0.6460 0.7017 -0.0173 0.075 Uiso 1 1 calc R . .
C11 C 0.60484(14) 0.62769(14) -0.0331(3) 0.0501(8) Uani 1 1 d U . .
C12 C 0.59870(13) 0.57552(14) 0.0108(3) 0.0450(7) Uani 1 1 d U . .
C13 C 0.7089(3) 0.6938(2) 0.1465(5) 0.1109(19) Uani 1 1 d U . .
H13A H 0.6986 0.7004 0.2166 0.166 Uiso 1 1 calc R . .
H13B H 0.7074 0.7293 0.1095 0.166 Uiso 1 1 calc R . .
H13C H 0.7470 0.6786 0.1434 0.166 Uiso 1 1 calc R . .
C14 C 0.56916(15) 0.64210(15) -0.1230(3) 0.0506(8) Uani 1 1 d U . .
H14 H 0.5875 0.6720 -0.1640 0.061 Uiso 1 1 calc R . .
C15 C 0.56127(16) 0.58899(15) -0.1852(3) 0.0528(8) Uani 1 1 d U . .
H15A H 0.5374 0.5968 -0.2443 0.063 Uiso 1 1 calc R . .
H15B H 0.5980 0.5748 -0.2088 0.063 Uiso 1 1 calc R . .
C16 C 0.53367(13) 0.54665(14) -0.1181(2) 0.0440(7) Uani 1 1 d U . .
H16 H 0.5288 0.5113 -0.1575 0.053 Uiso 1 1 calc R . .
C17 C 0.51246(15) 0.66168(14) -0.0860(3) 0.0478(8) Uani 1 1 d U . .
C18 C 0.50153(17) 0.71700(15) -0.0595(3) 0.0558(9) Uani 1 1 d U . .
H18 H 0.5292 0.7449 -0.0712 0.067 Uiso 1 1 calc R . .
C19 C 0.45051(17) 0.73225(16) -0.0161(3) 0.0579(9) Uani 1 1 d U . .
C20 C 0.58941(17) 0.30891(17) -0.0014(3) 0.0589(10) Uani 1 1 d U . .
H20 H 0.6243 0.2988 -0.0307 0.071 Uiso 1 1 calc R . .
C21 C 0.57927(15) 0.36464(16) 0.0232(3) 0.0516(8) Uani 1 1 d U . .
C22 C 0.4411(2) 0.79243(17) 0.0162(4) 0.0735(12) Uani 1 1 d U . .
H22A H 0.4719 0.8044 0.0600 0.110 Uiso 1 1 calc R . .
H22B H 0.4055 0.7952 0.0526 0.110 Uiso 1 1 calc R . .
H22C H 0.4398 0.8166 -0.0432 0.110 Uiso 1 1 calc R . .
C23 C 0.47173(14) 0.62158(13) -0.0672(3) 0.0449(7) Uani 1 1 d U . .
C24 C 0.6486(2) 0.4070(2) -0.0868(4) 0.0820(13) Uani 1 1 d U . .
H24A H 0.6223 0.4040 -0.1440 0.098 Uiso 1 1 calc R . .
H24B H 0.6726 0.3732 -0.0866 0.098 Uiso 1 1 calc R . .
N4 N 0.70501(9) 0.47768(10) -0.01037(16) 0.0633(8) Uani 1 1 d GU . .
C25 C 0.68311(11) 0.45646(11) -0.09917(19) 0.0699(11) Uani 1 1 d GU . .
C26 C 0.69634(13) 0.48171(15) -0.19006(16) 0.0904(14) Uani 1 1 d GU . .
H26 H 0.6814 0.4672 -0.2507 0.108 Uiso 1 1 calc R . .
C27 C 0.73148(15) 0.52817(15) -0.19215(19) 0.1012(15) Uani 1 1 d GU . .
H27 H 0.7405 0.5454 -0.2543 0.121 Uiso 1 1 calc R . .
C28 C 0.75339(14) 0.54938(13) -0.1034(2) 0.0982(15) Uani 1 1 d GU . .
H28 H 0.7774 0.5811 -0.1048 0.118 Uiso 1 1 calc R . .
C29 C 0.74015(11) 0.52414(12) -0.01246(19) 0.0781(12) Uani 1 1 d GU . .
H29 H 0.7551 0.5386 0.0482 0.094 Uiso 1 1 calc R . .
C30 C 0.76368(17) 0.50419(17) 0.2512(3) 0.0583(9) Uani 1 1 d U . .
C31 C 0.80634(18) 0.5347(2) 0.3060(4) 0.0742(12) Uani 1 1 d U . .
H31A H 0.8286 0.5572 0.2591 0.111 Uiso 1 1 calc R . .
H31B H 0.8309 0.5081 0.3408 0.111 Uiso 1 1 calc R . .
H31C H 0.7884 0.5594 0.3551 0.111 Uiso 1 1 calc R . .
C32 C 0.76360(19) 0.3486(2) 0.1114(4) 0.0730(12) Uani 1 1 d U . .
C33 C 0.8113(2) 0.3122(2) 0.1138(5) 0.1016(18) Uani 1 1 d U . .
H33A H 0.8457 0.3346 0.1112 0.152 Uiso 1 1 calc R . .
H33B H 0.8102 0.2868 0.0561 0.152 Uiso 1 1 calc R . .
H33C H 0.8108 0.2902 0.1759 0.152 Uiso 1 1 calc R . .
N1 N 0.62862(12) 0.41093(12) 0.2362(2) 0.0516(7) Uani 1 1 d U . .
N2 N 0.61417(12) 0.50798(12) 0.1450(2) 0.0498(7) Uani 1 1 d U . .
H2A H 0.5815 0.4957 0.1140 0.060 Uiso 1 1 calc R . .
N3 N 0.61795(13) 0.40947(14) 0.0034(2) 0.0587(8) Uani 1 1 d U . .
H3A H 0.5939 0.4395 -0.0082 0.070 Uiso 1 1 calc R . .
N5 N 0.72939(13) 0.48138(14) 0.2064(3) 0.0604(8) Uani 1 1 d U . .
N6 N 0.72587(15) 0.37715(19) 0.1087(3) 0.0748(10) Uani 1 1 d U . .
O1 O 0.56584(9) 0.53360(9) -0.03091(18) 0.0465(6) Uani 1 1 d U . .
O2 O 0.47939(9) 0.56520(9) -0.08748(18) 0.0455(5) Uani 1 1 d U . .
B1A B 0.45395(16) 0.57863(16) 0.3233(3) 0.0706(14) Uani 1 1 d D . .
F1A F 0.4713(3) 0.5726(3) 0.2273(3) 0.073(2) Uani 0.50 1 d PDU A 1
F3A F 0.39584(18) 0.5689(3) 0.3330(5) 0.0947(19) Uani 0.50 1 d PDU A 1
F2A F 0.4642(3) 0.6320(2) 0.3614(4) 0.0912(18) Uani 0.50 1 d PDU A 1
F4A F 0.4803(2) 0.5426(2) 0.3884(4) 0.0802(17) Uani 0.50 1 d PDU A 1
F1A' F 0.4664(4) 0.5790(4) 0.2184(4) 0.072(3) Uani 0.40 1 d PDU A 2
F2A' F 0.4025(2) 0.6000(3) 0.3370(5) 0.080(2) Uani 0.40 1 d PDU A 2
F3A' F 0.4948(3) 0.6158(3) 0.3665(5) 0.099(3) Uani 0.40 1 d PDU A 2
F4A' F 0.4649(4) 0.5259(2) 0.3572(6) 0.094(3) Uani 0.40 1 d PDU A 2
F1A" F 0.4767(6) 0.5777(7) 0.2263(6) 0.075(6) Uani 0.10 1 d PDU A 3
F2A" F 0.4251(6) 0.6279(5) 0.3372(12) 0.066(4) Uani 0.10 1 d PDU A 3
F3A" F 0.4974(4) 0.5738(7) 0.3918(9) 0.076(4) Uani 0.10 1 d PDU A 3
F4A" F 0.4192(6) 0.5309(6) 0.3321(13) 0.088(4) Uani 0.10 1 d PDU A 3
B1B B 0.2500 0.7500 0.1351(4) 0.071(2) Uani 1 2 d SD . .
F1B F 0.2612(4) 0.6917(2) 0.1566(8) 0.104(3) Uani 0.25 1 d PDU . 1
F2B F 0.2751(4) 0.7610(4) 0.0447(5) 0.101(3) Uani 0.25 1 d PDU . 1
F3B F 0.2691(4) 0.7814(3) 0.2134(6) 0.089(3) Uani 0.25 1 d PDU . 1
F4B F 0.1924(2) 0.7540(4) 0.1280(7) 0.070(2) Uani 0.25 1 d PDU . 1
F1B' F 0.2234(4) 0.7792(4) 0.0637(6) 0.087(3) Uani 0.25 1 d PDU . 2
F2B' F 0.2563(5) 0.6925(3) 0.0991(8) 0.122(4) Uani 0.25 1 d PDU . 2
F3B' F 0.2216(4) 0.7438(5) 0.2240(6) 0.106(3) Uani 0.25 1 d PDU . 2
F4B' F 0.3047(3) 0.7660(5) 0.1516(9) 0.100(3) Uani 0.25 1 d PDU . 2
C2N C 0.5975(4) 0.5762(5) 0.5219(9) 0.118(2) Uani 0.75 1 d PD B 1
H2N1 H 0.5637 0.5773 0.4800 0.177 Uiso 0.75 1 calc PR B 1
H2N2 H 0.5936 0.6032 0.5769 0.177 Uiso 0.75 1 calc PR B 1
H2N3 H 0.6022 0.5385 0.5495 0.177 Uiso 0.75 1 calc PR B 1
C1N C 0.6463(3) 0.5908(4) 0.4613(6) 0.108(3) Uani 0.75 1 d PD B 1
N1N N 0.6840(3) 0.5982(3) 0.4101(5) 0.106(2) Uani 0.75 1 d PD B 1
C2N' C 0.5908(18) 0.5798(19) 0.522(3) 0.118(2) Uani 0.25 1 d P C 2
H2N4 H 0.5997 0.5431 0.4932 0.177 Uiso 0.25 1 calc PR C 2
H2N5 H 0.5505 0.5820 0.5362 0.177 Uiso 0.25 1 calc PR C 2
H2N6 H 0.6118 0.5847 0.5849 0.177 Uiso 0.25 1 calc PR C 2
N1N' N 0.6199(8) 0.6581(7) 0.4050(13) 0.106(2) Uani 0.25 1 d PD C 2
C1N' C 0.6061(10) 0.6231(7) 0.4531(15) 0.108(3) Uani 0.25 1 d PD C 2
F1C F 0.8537(6) 0.7494(3) 0.8132(11) 0.212(2) Uani 0.25 1 d PDU D 1
F3C F 0.8203(5) 0.6918(7) 0.9365(7) 0.2123(18) Uani 0.25 1 d PDU D 1
F2C F 0.8124(4) 0.6663(5) 0.7731(9) 0.2114(19) Uani 0.25 1 d PDU D 1
F4C F 0.8979(3) 0.6677(6) 0.8478(12) 0.2133(19) Uani 0.25 1 d PDU D 1
B1C B 0.8457(4) 0.6940(4) 0.8426(8) 0.2119(13) Uani 0.25 1 d PDU D 1
F1C' F 0.8429(10) 0.7442(6) 0.7803(14) 0.2128(19) Uani 0.25 1 d PDU E 2
F3C' F 0.7936(6) 0.6990(10) 0.9060(14) 0.2127(19) Uani 0.25 1 d PDU E 2
F2C' F 0.8464(10) 0.6483(6) 0.8001(16) 0.2110(18) Uani 0.25 1 d PDU E 2
F4C' F 0.8886(6) 0.7049(10) 0.9118(14) 0.2138(19) Uani 0.25 1 d PDU E 2
B1C' B 0.8422(7) 0.6998(7) 0.8481(13) 0.2119(14) Uani 0.25 1 d PDU E 2
N1P N 0.8624(5) 0.6842(10) 0.8112(16) 0.2128(17) Uani 0.50 1 d PDU F -3
C1P C 0.8191(6) 0.6889(12) 0.840(2) 0.2115(15) Uani 0.50 1 d PDU F -3
C2P C 0.7628(7) 0.7056(11) 0.8720(17) 0.215(3) Uani 0.50 1 d PDU F -3
H2P1 H 0.7611 0.7465 0.8784 0.323 Uiso 0.50 1 calc PR F -3
H2P2 H 0.7541 0.6883 0.9368 0.323 Uiso 0.50 1 calc PR F -3
H2P3 H 0.7354 0.6931 0.8220 0.323 Uiso 0.50 1 calc PR F -3


_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 N6 2.015(4) . ?
Fe1 N5 2.029(3) . ?
Fe1 N4 2.047(2) . ?
Fe1 N1 2.048(3) . ?
Fe1 N2 2.126(3) . ?
Fe1 N3 2.149(3) . ?
C1 N1 1.341(5) . ?
C1 C2 1.368(6) . ?
C2 C3 1.384(6) . ?
C3 C4 1.373(6) . ?
C4 C5 1.375(5) . ?
C5 N1 1.359(4) . ?
C5 C6 1.478(5) . ?
C6 N2 1.456(5) . ?
C7 C8 1.379(5) . ?
C7 C12 1.388(5) . ?
C7 N2 1.438(5) . ?
C8 C9 1.384(6) . ?
C9 C10 1.387(6) . ?
C9 C13 1.508(6) . ?
C10 C11 1.389(5) . ?
C11 C12 1.383(5) . ?
C11 C14 1.510(5) . ?
C12 O1 1.387(4) . ?
C14 C17 1.514(5) . ?
C14 C15 1.526(5) . ?
C15 C16 1.501(5) . ?
C16 O1 1.428(4) . ?
C16 O2 1.428(4) . ?
C17 C23 1.387(5) . ?
C17 C18 1.391(5) . ?
C18 C19 1.396(6) . ?
C19 C20 1.388(6) 5_665 ?
C19 C22 1.515(5) . ?
C20 C19 1.388(6) 5_665 ?
C20 C21 1.391(5) . ?
C21 C23 1.390(5) 5_665 ?
C21 N3 1.437(5) . ?
C23 O2 1.384(4) . ?
C23 C21 1.390(5) 5_665 ?
C24 N3 1.409(6) . ?
C24 C25 1.448(6) . ?
N4 C25 1.3900 . ?
N4 C29 1.3900 . ?
C25 C26 1.3900 . ?
C26 C27 1.3900 . ?
C27 C28 1.3900 . ?
C28 C29 1.3900 . ?
C30 N5 1.150(5) . ?
C30 C31 1.449(6) . ?
C32 N6 1.130(6) . ?
C32 C33 1.432(7) . ?
B1A F2A' 1.341(6) . ?
B1A F1A 1.353(6) . ?
B1A F4A' 1.363(6) . ?
B1A F4A 1.374(6) . ?
B1A F2A" 1.375(8) . ?
B1A F3A" 1.387(7) . ?
B1A F2A 1.392(5) . ?
B1A F1A" 1.403(7) . ?
B1A F3A 1.412(6) . ?
B1A F4A" 1.413(9) . ?
B1A F1A' 1.431(6) . ?
B1A F3A' 1.438(6) . ?
B1B F1B' 1.340(6) 2_565 ?
B1B F1B' 1.340(6) . ?
B1B F3B 1.363(6) 2_565 ?
B1B F3B 1.363(6) . ?
B1B F2B 1.371(6) 2_565 ?
B1B F2B 1.371(6) . ?
B1B F3B' 1.374(7) 2_565 ?
B1B F3B' 1.374(7) . ?
B1B F4B' 1.377(6) 2_565 ?
B1B F4B' 1.377(6) . ?
B1B F4B 1.382(5) 2_565 ?
B1B F4B 1.382(5) . ?
F1B F3B 1.227(13) 2_565 ?
F1B F4B 1.747(12) 2_565 ?
F2B F2B 1.307(17) 2_565 ?
F2B F4B 1.402(13) 2_565 ?
F3B F1B 1.227(13) 2_565 ?
F3B F4B 1.690(12) 2_565 ?
F3B F3B 1.751(16) 2_565 ?
F4B F2B 1.402(13) 2_565 ?
F4B F3B 1.690(12) 2_565 ?
F4B F1B 1.747(12) 2_565 ?
F1B' F2B' 0.955(14) 2_565 ?
F1B' F4B' 1.729(13) 2_565 ?
F2B' F1B' 0.956(14) 2_565 ?
F3B' F4B' 1.175(15) 2_565 ?
F3B' F3B' 1.385(18) 2_565 ?
F4B' F3B' 1.175(15) 2_565 ?
F4B' F1B' 1.729(13) 2_565 ?
C2N C1N 1.460(8) . ?
C1N N1N 1.144(7) . ?
C2N' C1N' 1.43(4) . ?
N1N' C1N' 1.104(9) . ?
F1C B1C 1.391(8) . ?
F3C B1C 1.391(8) . ?
F2C B1C 1.389(8) . ?
F4C B1C 1.396(8) . ?
F1C' B1C' 1.393(12) . ?
F3C' B1C' 1.392(12) . ?
F2C' B1C' 1.389(12) . ?
F4C' B1C' 1.401(12) . ?
N1P C1P 1.109(9) . ?
C1P C2P 1.463(10) . ?

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
N6 Fe1 N5 87.99(14) . . ?
N6 Fe1 N4 91.87(13) . . ?
N5 Fe1 N4 92.77(12) . . ?
N6 Fe1 N1 94.67(14) . . ?
N5 Fe1 N1 93.11(13) . . ?
N4 Fe1 N1 171.35(10) . . ?
N6 Fe1 N2 172.64(14) . . ?
N5 Fe1 N2 89.96(12) . . ?
N4 Fe1 N2 95.29(11) . . ?
N1 Fe1 N2 78.38(12) . . ?
N6 Fe1 N3 93.41(14) . . ?
N5 Fe1 N3 170.79(13) . . ?
N4 Fe1 N3 78.10(11) . . ?
N1 Fe1 N3 95.84(12) . . ?
N2 Fe1 N3 89.74(12) . . ?
N1 C1 C2 123.3(4) . . ?
C1 C2 C3 119.2(4) . . ?
C4 C3 C2 118.1(4) . . ?
C3 C4 C5 120.3(4) . . ?
N1 C5 C4 121.8(4) . . ?
N1 C5 C6 114.7(3) . . ?
C4 C5 C6 123.5(3) . . ?
N2 C6 C5 111.0(3) . . ?
C8 C7 C12 118.6(3) . . ?
C8 C7 N2 122.3(3) . . ?
C12 C7 N2 119.1(3) . . ?
C7 C8 C9 120.9(4) . . ?
C8 C9 C10 119.3(4) . . ?
C8 C9 C13 120.4(5) . . ?
C10 C9 C13 120.2(4) . . ?
C9 C10 C11 121.0(4) . . ?
C12 C11 C10 118.1(4) . . ?
C12 C11 C14 118.8(3) . . ?
C10 C11 C14 122.9(3) . . ?
C11 C12 O1 122.6(3) . . ?
C11 C12 C7 121.9(3) . . ?
O1 C12 C7 115.5(3) . . ?
C11 C14 C17 108.4(3) . . ?
C11 C14 C15 108.2(3) . . ?
C17 C14 C15 108.8(3) . . ?
C16 C15 C14 106.8(3) . . ?
O1 C16 O2 108.7(2) . . ?
O1 C16 C15 113.3(3) . . ?
O2 C16 C15 111.1(3) . . ?
C23 C17 C18 118.5(3) . . ?
C23 C17 C14 118.2(3) . . ?
C18 C17 C14 122.9(3) . . ?
C17 C18 C19 121.1(4) . . ?
C20 C19 C18 118.9(3) 5_665 . ?
C20 C19 C22 121.4(4) 5_665 . ?
C18 C19 C22 119.6(4) . . ?
C19 C20 C21 121.2(4) 5_665 . ?
C23 C21 C20 118.6(3) 5_665 . ?
C23 C21 N3 117.6(3) 5_665 . ?
C20 C21 N3 123.8(3) . . ?
O2 C23 C17 122.9(3) . . ?
O2 C23 C21 115.3(3) . 5_665 ?
C17 C23 C21 121.8(3) . 5_665 ?
N3 C24 C25 111.0(4) . . ?
C25 N4 C29 120.0 . . ?
C25 N4 Fe1 114.60(13) . . ?
C29 N4 Fe1 124.84(13) . . ?
C26 C25 N4 120.0 . . ?
C26 C25 C24 125.5(2) . . ?
N4 C25 C24 114.4(2) . . ?
C25 C26 C27 120.0 . . ?
C26 C27 C28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C28 C29 N4 120.0 . . ?
N5 C30 C31 178.1(5) . . ?
N6 C32 C33 179.4(6) . . ?
C1 N1 C5 117.3(3) . . ?
C1 N1 Fe1 126.7(3) . . ?
C5 N1 Fe1 116.0(2) . . ?
C7 N2 C6 116.7(3) . . ?
C7 N2 Fe1 118.9(2) . . ?
C6 N2 Fe1 107.5(2) . . ?
C24 N3 C21 117.3(3) . . ?
C24 N3 Fe1 107.7(3) . . ?
C21 N3 Fe1 122.2(2) . . ?
C30 N5 Fe1 175.2(3) . . ?
C32 N6 Fe1 165.4(4) . . ?
C12 O1 C16 118.2(3) . . ?
C23 O2 C16 118.5(2) . . ?
F2A' B1A F1A 116.7(5) . . ?
F2A' B1A F4A' 118.8(6) . . ?
F1A B1A F4A' 99.0(5) . . ?
F2A' B1A F4A 124.8(5) . . ?
F1A B1A F4A 113.0(4) . . ?
F4A' B1A F4A 28.9(4) . . ?
F2A' B1A F2A" 36.7(7) . . ?
F1A B1A F2A" 111.8(8) . . ?
F4A' B1A F2A" 147.3(8) . . ?
F4A B1A F2A" 132.8(7) . . ?
F2A' B1A F3A" 128.7(7) . . ?
F1A B1A F3A" 112.7(7) . . ?
F4A' B1A F3A" 63.9(8) . . ?
F4A B1A F3A" 35.9(7) . . ?
F2A" B1A F3A" 110.9(7) . . ?
F2A' B1A F2A 76.3(4) . . ?
F1A B1A F2A 112.9(4) . . ?
F4A' B1A F2A 133.6(5) . . ?
F4A B1A F2A 105.1(5) . . ?
F2A" B1A F2A 42.0(7) . . ?
F3A" B1A F2A 72.8(7) . . ?
F2A' B1A F1A" 119.1(7) . . ?
F1A B1A F1A" 7.1(7) . . ?
F4A' B1A F1A" 102.5(8) . . ?
F4A B1A F1A" 113.2(7) . . ?
F2A" B1A F1A" 109.4(7) . . ?
F3A" B1A F1A" 108.4(6) . . ?
F2A B1A F1A" 106.5(7) . . ?
F2A' B1A F3A 31.9(4) . . ?
F1A B1A F3A 111.7(5) . . ?
F4A' B1A F3A 90.4(5) . . ?
F4A B1A F3A 106.8(4) . . ?
F2A" B1A F3A 68.7(8) . . ?
F3A" B1A F3A 131.3(7) . . ?
F2A B1A F3A 106.8(4) . . ?
F1A" B1A F3A 117.6(7) . . ?
F2A' B1A F4A" 76.0(9) . . ?
F1A B1A F4A" 100.0(8) . . ?
F4A' B1A F4A" 48.8(8) . . ?
F4A B1A F4A" 73.2(8) . . ?
F2A" B1A F4A" 112.6(11) . . ?
F3A" B1A F4A" 108.4(7) . . ?
F2A B1A F4A" 144.0(9) . . ?
F1A" B1A F4A" 106.9(7) . . ?
F3A B1A F4A" 44.3(8) . . ?
F2A' B1A F1A' 108.8(5) . . ?
F1A B1A F1A' 8.7(5) . . ?
F4A' B1A F1A' 106.9(5) . . ?
F4A B1A F1A' 121.7(5) . . ?
F2A" B1A F1A' 103.4(8) . . ?
F3A" B1A F1A' 119.3(7) . . ?
F2A B1A F1A' 108.4(5) . . ?
F1A" B1A F1A' 10.9(7) . . ?
F3A B1A F1A' 107.2(5) . . ?
F4A" B1A F1A' 102.0(9) . . ?
F2A' B1A F3A' 109.3(5) . . ?
F1A B1A F3A' 103.7(5) . . ?
F4A' B1A F3A' 107.8(5) . . ?
F4A B1A F3A' 79.8(4) . . ?
F2A" B1A F3A' 76.0(7) . . ?
F3A" B1A F3A' 44.0(7) . . ?
F2A B1A F3A' 34.0(4) . . ?
F1A" B1A F3A' 96.7(7) . . ?
F3A B1A F3A' 136.9(5) . . ?
F4A" B1A F3A' 149.4(8) . . ?
F1A' B1A F3A' 104.3(5) . . ?
F1B' B1B F1B' 89.5(9) 2_565 . ?
F1B' B1B F3B 114.6(6) 2_565 2_565 ?
F1B' B1B F3B 132.2(6) . 2_565 ?
F1B' B1B F3B 132.2(6) 2_565 . ?
F1B' B1B F3B 114.6(6) . . ?
F3B B1B F3B 80.0(8) 2_565 . ?
F1B' B1B F2B 58.8(6) 2_565 2_565 ?
F1B' B1B F2B 43.0(6) . 2_565 ?
F3B B1B F2B 115.0(5) 2_565 2_565 ?
F3B B1B F2B 157.6(6) . 2_565 ?
F1B' B1B F2B 43.0(6) 2_565 . ?
F1B' B1B F2B 58.8(6) . . ?
F3B B1B F2B 157.6(6) 2_565 . ?
F3B B1B F2B 115.0(5) . . ?
F2B B1B F2B 56.9(8) 2_565 . ?
F1B' B1B F3B' 115.8(5) 2_565 2_565 ?
F1B' B1B F3B' 142.3(7) . 2_565 ?
F3B B1B F3B' 64.0(6) 2_565 2_565 ?
F3B B1B F3B' 27.8(6) . 2_565 ?
F2B B1B F3B' 174.1(7) 2_565 2_565 ?
F2B B1B F3B' 121.6(6) . 2_565 ?
F1B' B1B F3B' 142.3(7) 2_565 . ?
F1B' B1B F3B' 115.8(5) . . ?
F3B B1B F3B' 27.8(6) 2_565 . ?
F3B B1B F3B' 64.0(6) . . ?
F2B B1B F3B' 121.6(6) 2_565 . ?
F2B B1B F3B' 174.1(7) . . ?
F3B' B1B F3B' 60.6(9) 2_565 . ?
F1B' B1B F4B' 114.7(6) 2_565 2_565 ?
F1B' B1B F4B' 79.0(6) . 2_565 ?
F3B B1B F4B' 53.7(6) 2_565 2_565 ?
F3B B1B F4B' 110.2(7) . 2_565 ?
F2B B1B F4B' 71.0(6) 2_565 2_565 ?
F2B B1B F4B' 127.4(7) . 2_565 ?
F3B' B1B F4B' 111.0(6) 2_565 2_565 ?
F3B' B1B F4B' 50.6(7) . 2_565 ?
F1B' B1B F4B' 79.0(6) 2_565 . ?
F1B' B1B F4B' 114.7(6) . . ?
F3B B1B F4B' 110.2(7) 2_565 . ?
F3B B1B F4B' 53.7(6) . . ?
F2B B1B F4B' 127.4(7) 2_565 . ?
F2B B1B F4B' 71.0(6) . . ?
F3B' B1B F4B' 50.6(7) 2_565 . ?
F3B' B1B F4B' 111.0(6) . . ?
F4B' B1B F4B' 161.5(10) 2_565 . ?
F1B' B1B F4B 56.2(5) 2_565 2_565 ?
F1B' B1B F4B 117.3(6) . 2_565 ?
F3B B1B F4B 110.3(5) 2_565 2_565 ?
F3B B1B F4B 76.0(6) . 2_565 ?
F2B B1B F4B 111.1(5) 2_565 2_565 ?
F2B B1B F4B 61.2(6) . 2_565 ?
F3B' B1B F4B 64.9(5) 2_565 2_565 ?
F3B' B1B F4B 122.9(6) . 2_565 ?
F4B' B1B F4B 159.1(6) 2_565 2_565 ?
F4B' B1B F4B 24.2(5) . 2_565 ?
F1B' B1B F4B 117.3(6) 2_565 . ?
F1B' B1B F4B 56.2(5) . . ?
F3B B1B F4B 76.0(6) 2_565 . ?
F3B B1B F4B 110.3(5) . . ?
F2B B1B F4B 61.2(6) 2_565 . ?
F2B B1B F4B 111.1(5) . . ?
F3B' B1B F4B 122.9(6) 2_565 . ?
F3B' B1B F4B 64.9(6) . . ?
F4B' B1B F4B 24.2(5) 2_565 . ?
F4B' B1B F4B 159.1(6) . . ?
F4B B1B F4B 172.1(8) 2_565 . ?
F3B F1B B1B 60.7(5) 2_565 . ?
F3B F1B F4B 96.9(6) 2_565 2_565 ?
B1B F1B F4B 50.2(3) . 2_565 ?
F2B F2B B1B 61.5(4) 2_565 . ?
F2B F2B F4B 113.9(7) 2_565 2_565 ?
B1B F2B F4B 59.8(4) . 2_565 ?
F1B F3B B1B 67.6(5) 2_565 . ?
F1B F3B F4B 99.5(7) 2_565 2_565 ?
B1B F3B F4B 52.5(3) . 2_565 ?
F1B F3B F3B 98.2(8) 2_565 2_565 ?
B1B F3B F3B 50.0(4) . 2_565 ?
F4B F3B F3B 81.7(5) 2_565 2_565 ?
B1B F4B F2B 59.0(5) . 2_565 ?
B1B F4B F3B 51.5(4) . 2_565 ?
F2B F4B F3B 96.0(6) 2_565 2_565 ?
B1B F4B F1B 53.5(3) . 2_565 ?
F2B F4B F1B 90.6(6) 2_565 2_565 ?
F3B F4B F1B 83.0(5) 2_565 2_565 ?
F2B' F1B' B1B 77.0(6) 2_565 . ?
F2B' F1B' F4B' 107.5(9) 2_565 2_565 ?
B1B F1B' F4B' 51.4(4) . 2_565 ?
F1B' F2B' B1B 63.4(5) 2_565 . ?
F4B' F3B' B1B 64.9(5) 2_565 . ?
F4B' F3B' F3B' 124.3(5) 2_565 2_565 ?
B1B F3B' F3B' 59.7(4) . 2_565 ?
F3B' F4B' B1B 64.6(6) 2_565 . ?
F3B' F4B' F1B' 103.0(7) 2_565 2_565 ?
B1B F4B' F1B' 49.6(4) . 2_565 ?
N1N C1N C2N 174.6(11) . . ?
N1N' C1N' C2N' 175(3) . . ?
F2C B1C F1C 110.0(8) . . ?
F2C B1C F3C 109.5(8) . . ?
F1C B1C F3C 110.5(8) . . ?
F2C B1C F4C 109.2(8) . . ?
F1C B1C F4C 108.6(8) . . ?
F3C B1C F4C 109.0(8) . . ?
F2C' B1C' F3C' 107.6(14) . . ?
F2C' B1C' F1C' 111.9(13) . . ?
F3C' B1C' F1C' 112.4(14) . . ?
F2C' B1C' F4C' 107.4(14) . . ?
F3C' B1C' F4C' 108.8(13) . . ?
F1C' B1C' F4C' 108.5(13) . . ?
N1P C1P C2P 170(3) . . ?

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 C1 C2 C3 1.0(6) . . . . ?
C1 C2 C3 C4 -0.1(6) . . . . ?
C2 C3 C4 C5 -0.8(6) . . . . ?
C3 C4 C5 N1 0.8(6) . . . . ?
C3 C4 C5 C6 -177.2(4) . . . . ?
N1 C5 C6 N2 26.6(4) . . . . ?
C4 C5 C6 N2 -155.3(3) . . . . ?
C12 C7 C8 C9 -0.3(6) . . . . ?
N2 C7 C8 C9 178.2(4) . . . . ?
C7 C8 C9 C10 3.5(6) . . . . ?
C7 C8 C9 C13 -176.9(5) . . . . ?
C8 C9 C10 C11 -2.7(7) . . . . ?
C13 C9 C10 C11 177.7(5) . . . . ?
C9 C10 C11 C12 -1.2(6) . . . . ?
C9 C10 C11 C14 173.8(4) . . . . ?
C10 C11 C12 O1 -177.2(3) . . . . ?
C14 C11 C12 O1 7.5(5) . . . . ?
C10 C11 C12 C7 4.5(5) . . . . ?
C14 C11 C12 C7 -170.7(3) . . . . ?
C8 C7 C12 C11 -3.8(5) . . . . ?
N2 C7 C12 C11 177.6(3) . . . . ?
C8 C7 C12 O1 177.9(3) . . . . ?
N2 C7 C12 O1 -0.7(4) . . . . ?
C12 C11 C14 C17 82.6(4) . . . . ?
C10 C11 C14 C17 -92.4(4) . . . . ?
C12 C11 C14 C15 -35.2(4) . . . . ?
C10 C11 C14 C15 149.8(4) . . . . ?
C11 C14 C15 C16 59.0(4) . . . . ?
C17 C14 C15 C16 -58.6(4) . . . . ?
C14 C15 C16 O1 -59.8(4) . . . . ?
C14 C15 C16 O2 63.0(4) . . . . ?
C11 C14 C17 C23 -86.2(4) . . . . ?
C15 C14 C17 C23 31.2(4) . . . . ?
C11 C14 C17 C18 86.3(4) . . . . ?
C15 C14 C17 C18 -156.3(3) . . . . ?
C23 C17 C18 C19 -0.8(5) . . . . ?
C14 C17 C18 C19 -173.3(3) . . . . ?
C17 C18 C19 C20 0.6(6) . . . 5_665 ?
C17 C18 C19 C22 177.2(4) . . . . ?
C19 C20 C21 C23 0.8(6) 5_665 . . 5_665 ?
C19 C20 C21 N3 -177.5(4) 5_665 . . . ?
C18 C17 C23 O2 -177.6(3) . . . . ?
C14 C17 C23 O2 -4.8(5) . . . . ?
C18 C17 C23 C21 0.2(5) . . . 5_665 ?
C14 C17 C23 C21 173.1(3) . . . 5_665 ?
N6 Fe1 N4 C25 83.33(16) . . . . ?
N5 Fe1 N4 C25 171.41(15) . . . . ?
N1 Fe1 N4 C25 -55.8(8) . . . . ?
N2 Fe1 N4 C25 -98.38(15) . . . . ?
N3 Fe1 N4 C25 -9.76(15) . . . . ?
N6 Fe1 N4 C29 -105.34(19) . . . . ?
N5 Fe1 N4 C29 -17.26(18) . . . . ?
N1 Fe1 N4 C29 115.6(7) . . . . ?
N2 Fe1 N4 C29 72.95(17) . . . . ?
N3 Fe1 N4 C29 161.57(19) . . . . ?
C29 N4 C25 C26 0.0 . . . . ?
Fe1 N4 C25 C26 171.79(16) . . . . ?
C29 N4 C25 C24 178.2(3) . . . . ?
Fe1 N4 C25 C24 -10.0(3) . . . . ?
N3 C24 C25 C26 -146.9(3) . . . . ?
N3 C24 C25 N4 35.0(5) . . . . ?
N4 C25 C26 C27 0.0 . . . . ?
C24 C25 C26 C27 -178.0(4) . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C28 C29 N4 0.0 . . . . ?
C25 N4 C29 C28 0.0 . . . . ?
Fe1 N4 C29 C28 -170.89(17) . . . . ?
C2 C1 N1 C5 -1.0(5) . . . . ?
C2 C1 N1 Fe1 177.9(3) . . . . ?
C4 C5 N1 C1 0.1(5) . . . . ?
C6 C5 N1 C1 178.2(3) . . . . ?
C4 C5 N1 Fe1 -178.9(3) . . . . ?
C6 C5 N1 Fe1 -0.8(4) . . . . ?
N6 Fe1 N1 C1 -17.4(3) . . . . ?
N5 Fe1 N1 C1 -105.6(3) . . . . ?
N4 Fe1 N1 C1 121.6(7) . . . . ?
N2 Fe1 N1 C1 165.1(3) . . . . ?
N3 Fe1 N1 C1 76.5(3) . . . . ?
N6 Fe1 N1 C5 161.5(3) . . . . ?
N5 Fe1 N1 C5 73.2(3) . . . . ?
N4 Fe1 N1 C5 -59.6(8) . . . . ?
N2 Fe1 N1 C5 -16.1(2) . . . . ?
N3 Fe1 N1 C5 -104.6(3) . . . . ?
C8 C7 N2 C6 47.8(5) . . . . ?
C12 C7 N2 C6 -133.6(3) . . . . ?
C8 C7 N2 Fe1 -83.7(4) . . . . ?
C12 C7 N2 Fe1 94.9(3) . . . . ?
C5 C6 N2 C7 -174.2(3) . . . . ?
C5 C6 N2 Fe1 -37.6(3) . . . . ?
N6 Fe1 N2 C7 145.0(10) . . . . ?
N5 Fe1 N2 C7 71.2(3) . . . . ?
N4 Fe1 N2 C7 -21.6(3) . . . . ?
N1 Fe1 N2 C7 164.4(3) . . . . ?
N3 Fe1 N2 C7 -99.6(3) . . . . ?
N6 Fe1 N2 C6 9.6(11) . . . . ?
N5 Fe1 N2 C6 -64.2(2) . . . . ?
N4 Fe1 N2 C6 -157.0(2) . . . . ?
N1 Fe1 N2 C6 29.0(2) . . . . ?
N3 Fe1 N2 C6 125.0(2) . . . . ?
C25 C24 N3 C21 176.6(3) . . . . ?
C25 C24 N3 Fe1 -40.9(4) . . . . ?
C23 C21 N3 C24 -140.9(4) 5_665 . . . ?
C20 C21 N3 C24 37.4(6) . . . . ?
C23 C21 N3 Fe1 82.3(4) 5_665 . . . ?
C20 C21 N3 Fe1 -99.4(4) . . . . ?
N6 Fe1 N3 C24 -63.5(3) . . . . ?
N5 Fe1 N3 C24 35.0(9) . . . . ?
N4 Fe1 N3 C24 27.7(3) . . . . ?
N1 Fe1 N3 C24 -158.5(3) . . . . ?
N2 Fe1 N3 C24 123.2(3) . . . . ?
N6 Fe1 N3 C21 76.8(3) . . . . ?
N5 Fe1 N3 C21 175.3(7) . . . . ?
N4 Fe1 N3 C21 168.0(3) . . . . ?
N1 Fe1 N3 C21 -18.2(3) . . . . ?
N2 Fe1 N3 C21 -96.5(3) . . . . ?
C31 C30 N5 Fe1 68(15) . . . . ?
N6 Fe1 N5 C30 77(4) . . . . ?
N4 Fe1 N5 C30 -15(4) . . . . ?
N1 Fe1 N5 C30 171(4) . . . . ?
N2 Fe1 N5 C30 -110(4) . . . . ?
N3 Fe1 N5 C30 -22(4) . . . . ?
C33 C32 N6 Fe1 -125(56) . . . . ?
N5 Fe1 N6 C32 -16.1(16) . . . . ?
N4 Fe1 N6 C32 76.6(16) . . . . ?
N1 Fe1 N6 C32 -109.1(16) . . . . ?
N2 Fe1 N6 C32 -90.0(19) . . . . ?
N3 Fe1 N6 C32 154.8(16) . . . . ?
C11 C12 O1 C16 -5.2(4) . . . . ?
C7 C12 O1 C16 173.1(3) . . . . ?
O2 C16 O1 C12 -91.5(3) . . . . ?
C15 C16 O1 C12 32.6(4) . . . . ?
C17 C23 O2 C16 7.5(5) . . . . ?
C21 C23 O2 C16 -170.5(3) 5_665 . . . ?
O1 C16 O2 C23 87.9(3) . . . . ?
C15 C16 O2 C23 -37.5(4) . . . . ?
F1B' B1B F1B F3B -171.0(9) 2_565 . . 2_565 ?
F1B' B1B F1B F3B -114.2(9) . . . 2_565 ?
F3B B1B F1B F3B 60.3(11) . . . 2_565 ?
F2B B1B F1B F3B -118.9(7) 2_565 . . 2_565 ?
F2B B1B F1B F3B -175.6(8) . . . 2_565 ?
F3B' B1B F1B F3B 64.0(7) 2_565 . . 2_565 ?
F3B' B1B F1B F3B 2.4(8) . . . 2_565 ?
F4B' B1B F1B F3B -48.7(7) 2_565 . . 2_565 ?
F4B' B1B F1B F3B 113.1(9) . . . 2_565 ?
F4B B1B F1B F3B 130.3(8) 2_565 . . 2_565 ?
F4B B1B F1B F3B -57.7(8) . . . 2_565 ?
F1B' B1B F1B F4B 58.7(6) 2_565 . . 2_565 ?
F1B' B1B F1B F4B 115.5(9) . . . 2_565 ?
F3B B1B F1B F4B -130.3(8) 2_565 . . 2_565 ?
F3B B1B F1B F4B -70.0(7) . . . 2_565 ?
F2B B1B F1B F4B 110.8(5) 2_565 . . 2_565 ?
F2B B1B F1B F4B 54.1(6) . . . 2_565 ?
F3B' B1B F1B F4B -66.3(6) 2_565 . . 2_565 ?
F3B' B1B F1B F4B -127.8(6) . . . 2_565 ?
F4B' B1B F1B F4B -179.0(6) 2_565 . . 2_565 ?
F4B' B1B F1B F4B -17.1(7) . . . 2_565 ?
F4B B1B F1B F4B 172.0(8) . . . 2_565 ?
F1B' B1B F2B F2B 78.1(10) 2_565 . . 2_565 ?
F1B' B1B F2B F2B -51.2(7) . . . 2_565 ?
F3B B1B F2B F2B 75.1(18) 2_565 . . 2_565 ?
F3B B1B F2B F2B -156.0(8) . . . 2_565 ?
F3B' B1B F2B F2B 173.2(8) 2_565 . . 2_565 ?
F3B' B1B F2B F2B -77(6) . . . 2_565 ?
F4B' B1B F2B F2B -9.2(13) 2_565 . . 2_565 ?
F4B' B1B F2B F2B 172.3(11) . . . 2_565 ?
F4B B1B F2B F2B 148.0(11) 2_565 . . 2_565 ?
F4B B1B F2B F2B -29.8(11) . . . 2_565 ?
F1B' B1B F2B F4B -70.0(8) 2_565 . . 2_565 ?
F1B' B1B F2B F4B 160.8(9) . . . 2_565 ?
F3B B1B F2B F4B -72.9(17) 2_565 . . 2_565 ?
F3B B1B F2B F4B 55.9(7) . . . 2_565 ?
F2B B1B F2B F4B -148.0(11) 2_565 . . 2_565 ?
F3B' B1B F2B F4B 25.2(9) 2_565 . . 2_565 ?
F3B' B1B F2B F4B 135(6) . . . 2_565 ?
F4B' B1B F2B F4B -157.2(7) 2_565 . . 2_565 ?
F4B' B1B F2B F4B 24.3(6) . . . 2_565 ?
F4B B1B F2B F4B -177.9(2) . . . 2_565 ?
F1B' B1B F3B F1B 122.6(8) 2_565 . . 2_565 ?
F1B' B1B F3B F1B 8.9(8) . . . 2_565 ?
F3B B1B F3B F1B -123.1(9) 2_565 . . 2_565 ?
F2B B1B F3B F1B 11.1(19) 2_565 . . 2_565 ?
F2B B1B F3B F1B 74.4(8) . . . 2_565 ?
F3B' B1B F3B F1B -174.8(17) 2_565 . . 2_565 ?
F3B' B1B F3B F1B -99.1(8) . . . 2_565 ?
F4B' B1B F3B F1B -78.0(9) 2_565 . . 2_565 ?
F4B' B1B F3B F1B 112.4(10) . . . 2_565 ?
F4B B1B F3B F1B 122.9(8) 2_565 . . 2_565 ?
F4B B1B F3B F1B -52.2(8) . . . 2_565 ?
F1B' B1B F3B F4B -0.3(8) 2_565 . . 2_565 ?
F1B' B1B F3B F4B -114.0(6) . . . 2_565 ?
F3B B1B F3B F4B 114.0(6) 2_565 . . 2_565 ?
F2B B1B F3B F4B -111.8(15) 2_565 . . 2_565 ?
F2B B1B F3B F4B -48.4(7) . . . 2_565 ?
F3B' B1B F3B F4B 62.3(13) 2_565 . . 2_565 ?
F3B' B1B F3B F4B 138.0(7) . . . 2_565 ?
F4B' B1B F3B F4B 159.1(7) 2_565 . . 2_565 ?
F4B' B1B F3B F4B -10.4(8) . . . 2_565 ?
F4B B1B F3B F4B -175.1(5) . . . 2_565 ?
F1B' B1B F3B F3B -114.3(8) 2_565 . . 2_565 ?
F1B' B1B F3B F3B 132.0(6) . . . 2_565 ?
F2B B1B F3B F3B 134.2(14) 2_565 . . 2_565 ?
F2B B1B F3B F3B -162.5(6) . . . 2_565 ?
F3B' B1B F3B F3B -51.7(12) 2_565 . . 2_565 ?
F3B' B1B F3B F3B 24.0(6) . . . 2_565 ?
F4B' B1B F3B F3B 45.1(8) 2_565 . . 2_565 ?
F4B' B1B F3B F3B -124.4(9) . . . 2_565 ?
F4B B1B F3B F3B -114.0(6) 2_565 . . 2_565 ?
F4B B1B F3B F3B 70.9(7) . . . 2_565 ?
F1B' B1B F4B F2B -18.5(9) 2_565 . . 2_565 ?
F1B' B1B F4B F2B 50.5(7) . . . 2_565 ?
F3B B1B F4B F2B -129.3(7) 2_565 . . 2_565 ?
F3B B1B F4B F2B 157.1(7) . . . 2_565 ?
F2B B1B F4B F2B 28.4(11) . . . 2_565 ?
F3B' B1B F4B F2B -175.0(8) 2_565 . . 2_565 ?
F3B' B1B F4B F2B -156.4(8) . . . 2_565 ?
F4B' B1B F4B F2B -108.5(18) 2_565 . . 2_565 ?
F4B' B1B F4B F2B 120.3(18) . . . 2_565 ?
F4B B1B F4B F2B 14.6(5) 2_565 . . 2_565 ?
F1B' B1B F4B F3B 110.8(6) 2_565 . . 2_565 ?
F1B' B1B F4B F3B 179.8(7) . . . 2_565 ?
F3B B1B F4B F3B -73.5(9) . . . 2_565 ?
F2B B1B F4B F3B 129.3(7) 2_565 . . 2_565 ?
F2B B1B F4B F3B 157.7(7) . . . 2_565 ?
F3B' B1B F4B F3B -45.7(8) 2_565 . . 2_565 ?
F3B' B1B F4B F3B -27.1(7) . . . 2_565 ?
F4B' B1B F4B F3B 20.9(16) 2_565 . . 2_565 ?
F4B' B1B F4B F3B -110.4(18) . . . 2_565 ?
F4B B1B F4B F3B 143.9(4) 2_565 . . 2_565 ?
F1B' B1B F4B F1B -136.0(7) 2_565 . . 2_565 ?
F1B' B1B F4B F1B -67.0(7) . . . 2_565 ?
F3B B1B F4B F1B 113.2(6) 2_565 . . 2_565 ?
F3B B1B F4B F1B 39.7(7) . . . 2_565 ?
F2B B1B F4B F1B -117.5(6) 2_565 . . 2_565 ?
F2B B1B F4B F1B -89.1(7) . . . 2_565 ?
F3B' B1B F4B F1B 67.5(8) 2_565 . . 2_565 ?
F3B' B1B F4B F1B 86.1(7) . . . 2_565 ?
F4B' B1B F4B F1B 134.1(17) 2_565 . . 2_565 ?
F4B' B1B F4B F1B 2.9(18) . . . 2_565 ?
F4B B1B F4B F1B -102.8(4) 2_565 . . 2_565 ?
F1B' B1B F1B' F2B' -119.2(11) 2_565 . . 2_565 ?
F3B B1B F1B' F2B' 117.1(10) 2_565 . . 2_565 ?
F3B B1B F1B' F2B' 18.0(11) . . . 2_565 ?
F2B B1B F1B' F2B' -160.7(14) 2_565 . . 2_565 ?
F2B B1B F1B' F2B' -87.4(10) . . . 2_565 ?
F3B' B1B F1B' F2B' 15.2(15) 2_565 . . 2_565 ?
F3B' B1B F1B' F2B' 89.7(11) . . . 2_565 ?
F4B' B1B F1B' F2B' 125.4(11) 2_565 . . 2_565 ?
F4B' B1B F1B' F2B' -41.6(11) . . . 2_565 ?
F4B B1B F1B' F2B' -68.4(11) 2_565 . . 2_565 ?
F4B B1B F1B' F2B' 116.8(12) . . . 2_565 ?
F1B' B1B F1B' F4B' 115.3(6) 2_565 . . 2_565 ?
F3B B1B F1B' F4B' -8.3(8) 2_565 . . 2_565 ?
F3B B1B F1B' F4B' -107.4(7) . . . 2_565 ?
F2B B1B F1B' F4B' 73.9(8) 2_565 . . 2_565 ?
F2B B1B F1B' F4B' 147.2(8) . . . 2_565 ?
F3B' B1B F1B' F4B' -110.2(10) 2_565 . . 2_565 ?
F3B' B1B F1B' F4B' -35.7(8) . . . 2_565 ?
F4B' B1B F1B' F4B' -167.0(7) . . . 2_565 ?
F4B B1B F1B' F4B' 166.2(7) 2_565 . . 2_565 ?
F4B B1B F1B' F4B' -8.6(8) . . . 2_565 ?
F1B' B1B F2B' F1B' 66.3(13) . . . 2_565 ?
F3B B1B F2B' F1B' -163.2(11) 2_565 . . 2_565 ?
F3B B1B F2B' F1B' -104.3(12) . . . 2_565 ?
F2B B1B F2B' F1B' 70.7(9) 2_565 . . 2_565 ?
F2B B1B F2B' F1B' 13.2(10) . . . 2_565 ?
F3B' B1B F2B' F1B' -107.3(10) 2_565 . . 2_565 ?
F3B' B1B F2B' F1B' -170.5(10) . . . 2_565 ?
F4B' B1B F2B' F1B' 142.6(10) 2_565 . . 2_565 ?
F4B' B1B F2B' F1B' -55.0(11) . . . 2_565 ?
F4B B1B F2B' F1B' -49.1(10) 2_565 . . 2_565 ?
F4B B1B F2B' F1B' 123.4(10) . . . 2_565 ?
F1B' B1B F3B' F4B' -79.7(12) 2_565 . . 2_565 ?
F1B' B1B F3B' F4B' 47.8(9) . . . 2_565 ?
F3B B1B F3B' F4B' -85.3(15) 2_565 . . 2_565 ?
F3B B1B F3B' F4B' 154.0(10) . . . 2_565 ?
F2B B1B F3B' F4B' -1.1(11) 2_565 . . 2_565 ?
F2B B1B F3B' F4B' 72(6) . . . 2_565 ?
F3B' B1B F3B' F4B' -174.7(14) 2_565 . . 2_565 ?
F4B' B1B F3B' F4B' -179.1(2) . . . 2_565 ?
F4B B1B F3B' F4B' -155.4(7) 2_565 . . 2_565 ?
F4B B1B F3B' F4B' 23.2(8) . . . 2_565 ?
F1B' B1B F3B' F3B' 95.0(12) 2_565 . . 2_565 ?
F1B' B1B F3B' F3B' -137.4(8) . . . 2_565 ?
F3B B1B F3B' F3B' 89.5(15) 2_565 . . 2_565 ?
F3B B1B F3B' F3B' -31.2(7) . . . 2_565 ?
F2B B1B F3B' F3B' 173.6(8) 2_565 . . 2_565 ?
F2B B1B F3B' F3B' -113(6) . . . 2_565 ?
F4B' B1B F3B' F3B' 174.7(14) 2_565 . . 2_565 ?
F4B' B1B F3B' F3B' -4.4(12) . . . 2_565 ?
F4B B1B F3B' F3B' 19.4(12) 2_565 . . 2_565 ?
F4B B1B F3B' F3B' -162.1(11) . . . 2_565 ?
F1B' B1B F4B' F3B' -137.2(9) 2_565 . . 2_565 ?
F1B' B1B F4B' F3B' 138.5(9) . . . 2_565 ?
F3B B1B F4B' F3B' -24.8(10) 2_565 . . 2_565 ?
F3B B1B F4B' F3B' 35.2(8) . . . 2_565 ?
F2B B1B F4B' F3B' -172.9(9) 2_565 . . 2_565 ?
F2B B1B F4B' F3B' 179.0(10) . . . 2_565 ?
F3B' B1B F4B' F3B' 4.9(13) . . . 2_565 ?
F4B' B1B F4B' F3B' 2.7(7) 2_565 . . 2_565 ?
F4B B1B F4B' F3B' -119.5(19) 2_565 . . 2_565 ?
F4B B1B F4B' F3B' 79.4(19) . . . 2_565 ?
F1B' B1B F4B' F1B' -84.3(9) . . . 2_565 ?
F3B B1B F4B' F1B' 112.4(6) 2_565 . . 2_565 ?
F3B B1B F4B' F1B' 172.4(8) . . . 2_565 ?
F2B B1B F4B' F1B' -35.7(9) 2_565 . . 2_565 ?
F2B B1B F4B' F1B' -43.8(6) . . . 2_565 ?
F3B' B1B F4B' F1B' 137.2(9) 2_565 . . 2_565 ?
F3B' B1B F4B' F1B' 142.1(7) . . . 2_565 ?
F4B' B1B F4B' F1B' 139.9(4) 2_565 . . 2_565 ?
F4B B1B F4B' F1B' 17.7(16) 2_565 . . 2_565 ?
F4B B1B F4B' F1B' -143.4(18) . . . 2_565 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.38
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.082
####################################################################### 
# 
# 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_om451_0m
_database_code_depnum_ccdc_archive 'CCDC 1437223'
_audit_update_record             
;
2015-11-16 deposited with the CCDC.
2016-01-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32.50 H30 Cu F6 N4 O9.50 S2'
_chemical_formula_weight         870.26

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'
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.8574(5)
_cell_length_b                   15.1473(6)
_cell_length_c                   17.5298(6)
_cell_angle_alpha                91.244(2)
_cell_angle_beta                 98.057(2)
_cell_angle_gamma                98.426(2)
_cell_volume                     3600.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9875
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      34.05

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1776
_exptl_absorpt_coefficient_mu    0.815
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8540
_exptl_absorpt_correction_T_max  0.8540
_exptl_absorpt_process_details   
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_special_details           
; 
 It should be noted that the esd's of the cell dimensions are probably too low;
 they should be multiplied by a factor of 2 to 10
;
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_specimen_suppport 'magnetic support whith MicroMount'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating anode X-ray tube'
_diffrn_source_type              'Bruker-Nonius FR 591'
_diffrn_source_power             50
_diffrn_source_current           70
_diffrn_source_size              '3 mm x 0.3 mm fine focus'
_diffrn_radiation_monochromator  'Multilayer Montel 200 mirrors'
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measurement_device_type  'Kappa 4-axis goniometer bruker-nonius'
_diffrn_measurement_method       
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            65669
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0715
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.17
_diffrn_reflns_theta_max         35.91
_reflns_number_total             29572
_reflns_number_gt                17485
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0931P)²+1.3345P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         29572
_refine_ls_number_parameters     999
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1146
_refine_ls_R_factor_gt           0.0610
_refine_ls_wR_factor_ref         0.1923
_refine_ls_wR_factor_gt          0.1663
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.102
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1A Cu 0.15666(2) 0.30341(2) 0.588376(18) 0.02098(8) Uani 1 1 d . . .
O1A O 0.01454(13) 0.47695(12) 0.60176(10) 0.0193(3) Uani 1 1 d . . .
O2A O -0.07065(13) 0.59076(12) 0.55680(10) 0.0182(3) Uani 1 1 d . . .
O3A O 0.26282(13) 0.26855(13) 0.68196(11) 0.0211(4) Uani 1 1 d . . .
H1O3 H 0.2673 0.2103 0.6871 0.032 Uiso 1 1 d R . .
N1A N 0.26063(14) 0.34272(14) 0.52407(12) 0.0172(4) Uani 1 1 d . . .
N2A N 0.19691(15) 0.43767(14) 0.62816(12) 0.0169(4) Uani 1 1 d . . .
N3A N 0.05319(14) 0.24833(14) 0.50124(12) 0.0163(4) Uani 1 1 d . . .
N4A N 0.05401(15) 0.25010(16) 0.64975(12) 0.0204(4) Uani 1 1 d . . .
C1A C 0.28939(18) 0.29168(18) 0.47073(15) 0.0207(5) Uani 1 1 d . . .
H1A H 0.2634 0.2299 0.4653 0.025 Uiso 1 1 calc R . .
C2A C 0.35634(19) 0.32682(19) 0.42303(15) 0.0227(5) Uani 1 1 d . . .
H2A H 0.3750 0.2899 0.3849 0.027 Uiso 1 1 calc R . .
C3A C 0.3952(2) 0.4163(2) 0.43207(16) 0.0249(5) Uani 1 1 d . . .
H3A H 0.4403 0.4419 0.3997 0.030 Uiso 1 1 calc R . .
C4A C 0.36772(19) 0.46864(18) 0.48882(15) 0.0221(5) Uani 1 1 d . . .
H4A H 0.3948 0.5300 0.4966 0.027 Uiso 1 1 calc R . .
C5A C 0.30001(17) 0.42958(17) 0.53396(14) 0.0178(4) Uani 1 1 d . . .
C6A C 0.26469(18) 0.47928(17) 0.59478(14) 0.0182(4) Uani 1 1 d . . .
H6A H 0.2913 0.5398 0.6086 0.022 Uiso 1 1 calc R . .
C7A C 0.15998(17) 0.48088(16) 0.68879(13) 0.0160(4) Uani 1 1 d . . .
C8A C 0.21616(18) 0.50107(17) 0.76063(14) 0.0179(4) Uani 1 1 d . . .
H8A H 0.2827 0.4907 0.7688 0.022 Uiso 1 1 calc R . .
C9A C 0.17601(18) 0.53638(17) 0.82079(14) 0.0182(4) Uani 1 1 d . . .
C10A C 0.07900(18) 0.55350(17) 0.80620(14) 0.0183(4) Uani 1 1 d . . .
H10A H 0.0510 0.5785 0.8465 0.022 Uiso 1 1 calc R . .
C11A C 0.02183(17) 0.53479(16) 0.73377(14) 0.0164(4) Uani 1 1 d . . .
C12A C 0.06280(17) 0.49750(16) 0.67494(13) 0.0165(4) Uani 1 1 d . . .
C13A C -0.08176(17) 0.55757(18) 0.71542(14) 0.0183(4) Uani 1 1 d . . .
H13A H -0.1156 0.5527 0.7623 0.022 Uiso 1 1 calc R . .
C14A C -0.13847(18) 0.49201(18) 0.65077(15) 0.0212(5) Uani 1 1 d . . .
H14A H -0.1438 0.4300 0.6683 0.025 Uiso 1 1 calc R . .
H14B H -0.2058 0.5064 0.6357 0.025 Uiso 1 1 calc R . .
C15A C -0.08119(17) 0.50179(17) 0.58361(14) 0.0177(4) Uani 1 1 d . . .
H15A H -0.1183 0.4610 0.5403 0.021 Uiso 1 1 calc R . .
C16A C -0.07723(17) 0.65041(17) 0.68622(14) 0.0173(4) Uani 1 1 d . . .
C17A C -0.07607(18) 0.72609(19) 0.73273(15) 0.0206(5) Uani 1 1 d . . .
H17A H -0.0831 0.7194 0.7855 0.025 Uiso 1 1 calc R . .
C18A C 0.06493(18) 0.18844(18) 0.29585(15) 0.0207(5) Uani 1 1 d . . .
C19A C 0.05610(18) 0.17931(17) 0.37345(14) 0.0192(5) Uani 1 1 d . . .
H19A H 0.0480 0.1215 0.3939 0.023 Uiso 1 1 calc R . .
C20A C 0.05904(16) 0.25443(17) 0.42130(13) 0.0164(4) Uani 1 1 d . . .
C21A C -0.06956(16) 0.66027(17) 0.60808(14) 0.0165(4) Uani 1 1 d . . .
C22A C 0.0608(2) 0.1069(2) 0.24328(16) 0.0294(6) Uani 1 1 d . . .
H22A H 0.1261 0.0884 0.2480 0.044 Uiso 1 1 calc R . .
H22B H 0.0404 0.1215 0.1898 0.044 Uiso 1 1 calc R . .
H22C H 0.0132 0.0582 0.2580 0.044 Uiso 1 1 calc R . .
C23A C 0.23621(19) 0.55566(19) 0.89916(15) 0.0226(5) Uani 1 1 d . . .
H23A H 0.2483 0.4993 0.9224 0.034 Uiso 1 1 calc R . .
H23B H 0.2003 0.5881 0.9320 0.034 Uiso 1 1 calc R . .
H23C H 0.2993 0.5921 0.8941 0.034 Uiso 1 1 calc R . .
C24A C -0.01913(18) 0.19792(17) 0.52347(15) 0.0197(5) Uani 1 1 d . . .
H24A H -0.0690 0.1631 0.4879 0.024 Uiso 1 1 calc R . .
C25A C -0.02072(18) 0.19687(17) 0.60690(15) 0.0201(5) Uani 1 1 d . . .
C26A C -0.0957(2) 0.1469(2) 0.63867(17) 0.0307(6) Uani 1 1 d . . .
H26A H -0.1474 0.1091 0.6071 0.037 Uiso 1 1 calc R . .
C27A C -0.0931(2) 0.1538(2) 0.71793(18) 0.0350(7) Uani 1 1 d . . .
H27A H -0.1437 0.1208 0.7416 0.042 Uiso 1 1 calc R . .
C28A C -0.0169(2) 0.2086(2) 0.76199(17) 0.0314(6) Uani 1 1 d . . .
H28A H -0.0140 0.2139 0.8164 0.038 Uiso 1 1 calc R . .
C29A C 0.0555(2) 0.2559(2) 0.72580(16) 0.0285(6) Uani 1 1 d . . .
H29A H 0.1082 0.2939 0.7562 0.034 Uiso 1 1 calc R . .
C30A C 0.3683(2) 0.29348(19) 0.68593(17) 0.0263(6) Uani 1 1 d . . .
H30A H 0.3900 0.2682 0.6405 0.039 Uiso 1 1 calc R . .
H30B H 0.4017 0.2704 0.7326 0.039 Uiso 1 1 calc R . .
H30C H 0.3846 0.3587 0.6874 0.039 Uiso 1 1 calc R . .
Cu1B Cu 0.54519(2) 0.23792(2) 0.087219(17) 0.01815(7) Uani 1 1 d . . .
O1B O 0.50390(13) 0.03328(12) 0.11105(10) 0.0186(3) Uani 1 1 d . . .
O2B O 0.47586(13) -0.11181(12) 0.05898(10) 0.0184(3) Uani 1 1 d . . .
N1B N 0.45706(15) 0.28227(14) 0.00224(12) 0.0165(4) Uani 1 1 d . . .
N2B N 0.41669(14) 0.17656(14) 0.11228(12) 0.0161(4) Uani 1 1 d . . .
N3B N 0.65912(15) 0.22588(14) 0.03141(11) 0.0166(4) Uani 1 1 d . . .
N4B N 0.64268(14) 0.22006(14) 0.17768(12) 0.0164(4) Uani 1 1 d . . .
C1B C 0.48144(19) 0.34066(18) -0.05050(15) 0.0209(5) Uani 1 1 d . . .
H1B H 0.5485 0.3664 -0.0488 0.025 Uiso 1 1 calc R . .
C2B C 0.4117(2) 0.36475(19) -0.10756(16) 0.0244(5) Uani 1 1 d . . .
H2B H 0.4309 0.4062 -0.1446 0.029 Uiso 1 1 calc R . .
C3B C 0.3142(2) 0.3282(2) -0.11018(17) 0.0287(6) Uani 1 1 d . . .
H3B H 0.2655 0.3431 -0.1495 0.034 Uiso 1 1 calc R . .
C4B C 0.2880(2) 0.2690(2) -0.05434(17) 0.0277(6) Uani 1 1 d . . .
H4B H 0.2213 0.2429 -0.0546 0.033 Uiso 1 1 calc R . .
C5B C 0.36152(17) 0.24929(17) 0.00155(14) 0.0183(4) Uani 1 1 d . . .
C6B C 0.34285(18) 0.18959(18) 0.06476(14) 0.0200(5) Uani 1 1 d . . .
H6B H 0.2781 0.1619 0.0697 0.024 Uiso 1 1 calc R . .
C7B C 0.40650(16) 0.11727(15) 0.17365(14) 0.0153(4) Uani 1 1 d . . .
C8B C 0.35344(17) 0.13315(17) 0.23308(14) 0.0179(4) Uani 1 1 d . . .
H8B H 0.3204 0.1839 0.2328 0.021 Uiso 1 1 calc R . .
C9B C 0.34896(18) 0.07438(16) 0.29304(14) 0.0182(4) Uani 1 1 d . . .
C10B C 0.39670(19) -0.00009(17) 0.29089(14) 0.0195(5) Uani 1 1 d . . .
H10B H 0.3936 -0.0406 0.3314 0.023 Uiso 1 1 calc R . .
C11B C 0.44857(18) -0.01708(16) 0.23147(13) 0.0167(4) Uani 1 1 d . . .
C12B C 0.45437(17) 0.04286(16) 0.17300(13) 0.0153(4) Uani 1 1 d . . .
C13B C 0.49438(19) -0.10130(17) 0.22414(14) 0.0189(4) Uani 1 1 d . . .
H13B H 0.5148 -0.1239 0.2762 0.023 Uiso 1 1 calc R . .
C14B C 0.58348(19) -0.07955(18) 0.18157(15) 0.0218(5) Uani 1 1 d . . .
H14C H 0.6331 -0.0330 0.2111 0.026 Uiso 1 1 calc R . .
H14D H 0.6145 -0.1336 0.1751 0.026 Uiso 1 1 calc R . .
C15B C 0.54666(17) -0.04653(17) 0.10391(14) 0.0175(4) Uani 1 1 d . . .
H15B H 0.6043 -0.0325 0.0753 0.021 Uiso 1 1 calc R . .
C16B C 0.41913(19) -0.17013(16) 0.17648(14) 0.0191(5) Uani 1 1 d . . .
C17B C 0.6498(2) 0.23010(18) -0.20758(15) 0.0233(5) Uani 1 1 d . . .
H17B H 0.6465 0.2313 -0.2620 0.028 Uiso 1 1 calc R . .
C18B C 0.7227(2) 0.28793(18) -0.16180(15) 0.0241(5) Uani 1 1 d . . .
C19B C 0.7281(2) 0.28518(18) -0.08195(15) 0.0228(5) Uani 1 1 d . . .
H19B H 0.7788 0.3231 -0.0495 0.027 Uiso 1 1 calc R . .
C20B C 0.65902(18) 0.22678(17) -0.04977(14) 0.0174(4) Uani 1 1 d . . .
C21B C 0.41341(17) -0.16879(16) 0.09666(13) 0.0163(4) Uani 1 1 d . . .
C22B C 0.7970(3) 0.3522(2) -0.19618(18) 0.0354(7) Uani 1 1 d . . .
H22D H 0.7799 0.4126 -0.1931 0.053 Uiso 1 1 calc R . .
H22E H 0.7965 0.3342 -0.2503 0.053 Uiso 1 1 calc R . .
H22F H 0.8629 0.3517 -0.1675 0.053 Uiso 1 1 calc R . .
C23B C 0.2965(2) 0.09265(19) 0.36011(16) 0.0250(5) Uani 1 1 d . . .
H23D H 0.3451 0.1113 0.4059 0.037 Uiso 1 1 calc R . .
H23E H 0.2534 0.0383 0.3704 0.037 Uiso 1 1 calc R . .
H23F H 0.2568 0.1403 0.3476 0.037 Uiso 1 1 calc R . .
C24B C 0.73668(18) 0.21342(18) 0.07566(14) 0.0197(5) Uani 1 1 d . . .
H24B H 0.7948 0.2043 0.0555 0.024 Uiso 1 1 calc R . .
C25B C 0.73294(17) 0.21377(17) 0.15842(14) 0.0190(5) Uani 1 1 d . . .
C26B C 0.81385(19) 0.2091(2) 0.21240(17) 0.0285(6) Uani 1 1 d . . .
H26B H 0.8759 0.2040 0.1970 0.034 Uiso 1 1 calc R . .
C27B C 0.8031(2) 0.2118(2) 0.29032(17) 0.0328(7) Uani 1 1 d . . .
H27B H 0.8579 0.2093 0.3290 0.039 Uiso 1 1 calc R . .
C28B C 0.7116(2) 0.2182(2) 0.30992(16) 0.0294(6) Uani 1 1 d . . .
H28B H 0.7024 0.2199 0.3626 0.035 Uiso 1 1 calc R . .
C29B C 0.63278(19) 0.22212(19) 0.25231(14) 0.0215(5) Uani 1 1 d . . .
H29B H 0.5699 0.2264 0.2665 0.026 Uiso 1 1 calc R . .
S1SA S 0.03275(6) 0.24994(6) 0.02874(4) 0.03084(16) Uani 1 1 d . . .
O1SA O -0.0034(3) 0.2049(2) -0.04360(16) 0.0704(11) Uani 1 1 d . . .
O2SA O 0.12901(18) 0.23268(19) 0.06263(18) 0.0503(7) Uani 1 1 d . . .
O3SA O -0.03680(15) 0.24927(19) 0.08188(13) 0.0400(6) Uani 1 1 d . . .
C1SA C 0.0539(2) 0.3660(3) 0.0040(2) 0.0403(8) Uani 1 1 d . . .
F1SA F 0.10631(19) 0.37609(17) -0.05428(18) 0.0686(8) Uani 1 1 d . . .
F2SA F 0.10070(18) 0.41769(18) 0.06325(19) 0.0717(8) Uani 1 1 d . . .
F3SA F -0.03005(16) 0.39694(17) -0.01834(16) 0.0597(7) Uani 1 1 d . . .
S1SB S 0.19845(5) 0.05016(5) 0.60514(4) 0.02672(15) Uani 1 1 d . . .
O1SB O 0.22493(16) 0.09084(14) 0.68262(13) 0.0315(5) Uani 1 1 d . . .
O2SB O 0.17538(17) 0.11366(16) 0.54760(14) 0.0383(5) Uani 1 1 d . . .
O3SB O 0.13591(17) -0.03408(17) 0.59969(15) 0.0434(6) Uani 1 1 d . . .
C1SB C 0.3161(2) 0.0224(2) 0.58365(18) 0.0296(6) Uani 1 1 d . . .
F1SB F 0.38061(14) 0.09563(14) 0.58338(13) 0.0416(5) Uani 1 1 d . . .
F2SB F 0.35380(15) -0.03070(14) 0.63519(12) 0.0432(5) Uani 1 1 d . . .
F3SB F 0.30502(17) -0.01865(14) 0.51406(12) 0.0440(5) Uani 1 1 d . . .
S1SC S 0.72041(6) 0.27461(5) 0.53535(5) 0.03163(16) Uani 1 1 d . . .
O1SC O 0.76643(15) 0.21331(16) 0.49588(12) 0.0319(5) Uani 1 1 d . . .
O2SC O 0.7173(2) 0.35767(18) 0.49889(18) 0.0576(8) Uani 1 1 d . . .
O3SC O 0.7473(3) 0.2819(2) 0.61756(16) 0.0628(9) Uani 1 1 d . . .
C1SC C 0.5919(3) 0.2237(3) 0.5229(2) 0.0458(9) Uani 1 1 d . . .
F1SC F 0.5828(2) 0.1462(2) 0.5580(2) 0.0833(10) Uani 1 1 d . . .
F2SC F 0.55469(16) 0.2094(2) 0.45029(16) 0.0751(9) Uani 1 1 d . . .
F3SC F 0.5365(2) 0.2755(2) 0.55461(18) 0.0848(10) Uani 1 1 d . . .
S1SD S 0.48632(4) 0.40653(4) 0.21767(4) 0.01928(12) Uani 1 1 d . . .
O1SD O 0.52599(14) 0.37754(13) 0.15050(11) 0.0238(4) Uani 1 1 d . . .
O2SD O 0.46056(16) 0.33732(14) 0.26860(13) 0.0315(5) Uani 1 1 d . . .
O3SD O 0.53752(15) 0.48939(14) 0.25360(13) 0.0303(5) Uani 1 1 d . . .
C1SD C 0.3664(2) 0.4341(2) 0.17667(19) 0.0296(6) Uani 1 1 d . . .
F1SD F 0.37583(16) 0.49985(17) 0.12757(14) 0.0525(6) Uani 1 1 d . . .
F2SD F 0.31960(14) 0.46117(15) 0.23188(13) 0.0458(5) Uani 1 1 d . . .
F3SD F 0.30940(14) 0.36437(16) 0.13930(15) 0.0521(6) Uani 1 1 d . . .
O1M O 0.1670(3) 0.9258(3) 0.0381(3) 0.0967(14) Uani 1 1 d U . .
H1M H 0.1153 0.8882 0.0312 0.145 Uiso 1 1 calc R . .
C1M C 0.1846(5) 0.9538(5) 0.1084(3) 0.110(3) Uani 1 1 d U . .
H1M1 H 0.2531 0.9835 0.1200 0.165 Uiso 1 1 calc R . .
H1M2 H 0.1745 0.9031 0.1417 0.165 Uiso 1 1 calc R . .
H1M3 H 0.1400 0.9962 0.1175 0.165 Uiso 1 1 calc R . .
O1T O 0.2340(2) 0.0394(3) 0.9416(3) 0.0914(13) Uani 1 1 d U . .
H1T H 0.2048 0.0184 0.9776 0.137 Uiso 1 1 d R . .
C1T C 0.1596(4) 0.0495(4) 0.8718(4) 0.0856(18) Uani 1 1 d U . .
H1T1 H 0.0956 0.0537 0.8881 0.128 Uiso 1 1 calc R . .
H1T2 H 0.1531 -0.0025 0.8362 0.128 Uiso 1 1 calc R . .
H1T3 H 0.1818 0.1038 0.8458 0.128 Uiso 1 1 calc R . .


_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
Cu1A N1A 1.984(2) . ?
Cu1A N4A 1.991(2) . ?
Cu1A N3A 2.016(2) . ?
Cu1A N2A 2.105(2) . ?
Cu1A O3A 2.1732(18) . ?
O1A C12A 1.368(3) . ?
O1A C15A 1.427(3) . ?
O2A C21A 1.367(3) . ?
O2A C15A 1.431(3) . ?
O3A C30A 1.446(3) . ?
N1A C1A 1.339(3) . ?
N1A C5A 1.346(3) . ?
N2A C6A 1.272(3) . ?
N2A C7A 1.428(3) . ?
N3A C24A 1.280(3) . ?
N3A C20A 1.419(3) . ?
N4A C29A 1.331(3) . ?
N4A C25A 1.341(3) . ?
C1A C2A 1.391(4) . ?
C2A C3A 1.380(4) . ?
C3A C4A 1.387(4) . ?
C4A C5A 1.387(3) . ?
C5A C6A 1.470(4) . ?
C7A C8A 1.387(3) . ?
C7A C12A 1.395(3) . ?
C8A C9A 1.391(4) . ?
C9A C10A 1.396(3) . ?
C9A C23A 1.503(3) . ?
C10A C11A 1.399(3) . ?
C11A C12A 1.392(3) . ?
C11A C13A 1.518(3) . ?
C13A C16A 1.503(4) . ?
C13A C14A 1.536(3) . ?
C14A C15A 1.508(3) . ?
C16A C17A 1.389(4) . ?
C16A C21A 1.398(3) . ?
C17A C18A 1.394(4) 2_566 ?
C18A C19A 1.391(4) . ?
C18A C17A 1.394(4) 2_566 ?
C18A C22A 1.514(4) . ?
C19A C20A 1.391(4) . ?
C20A C21A 1.397(3) 2_566 ?
C21A C20A 1.397(3) 2_566 ?
C24A C25A 1.466(4) . ?
C25A C26A 1.383(4) . ?
C26A C27A 1.386(4) . ?
C27A C28A 1.374(5) . ?
C28A C29A 1.383(4) . ?
Cu1B N1B 1.984(2) . ?
Cu1B N4B 1.984(2) . ?
Cu1B N2B 1.9949(19) . ?
Cu1B N3B 1.998(2) . ?
Cu1B O1SD 2.433(2) . ?
O1B C12B 1.380(3) . ?
O1B C15B 1.433(3) . ?
O2B C21B 1.377(3) . ?
O2B C15B 1.423(3) . ?
N1B C1B 1.337(3) . ?
N1B C5B 1.343(3) . ?
N2B C6B 1.268(3) . ?
N2B C7B 1.425(3) . ?
N3B C24B 1.275(3) . ?
N3B C20B 1.423(3) . ?
N4B C29B 1.335(3) . ?
N4B C25B 1.356(3) . ?
C1B C2B 1.384(4) . ?
C2B C3B 1.378(4) . ?
C3B C4B 1.391(4) . ?
C4B C5B 1.382(4) . ?
C5B C6B 1.472(3) . ?
C7B C12B 1.390(3) . ?
C7B C8B 1.393(3) . ?
C8B C9B 1.394(3) . ?
C9B C10B 1.391(4) . ?
C9B C23B 1.507(4) . ?
C10B C11B 1.386(4) . ?
C11B C12B 1.387(3) . ?
C11B C13B 1.517(4) . ?
C13B C16B 1.507(3) . ?
C13B C14B 1.530(4) . ?
C14B C15B 1.508(4) . ?
C16B C21B 1.391(3) . ?
C16B C17B 1.396(3) 2_655 ?
C17B C18B 1.384(4) . ?
C17B C16B 1.396(3) 2_655 ?
C18B C19B 1.393(4) . ?
C18B C22B 1.509(4) . ?
C19B C20B 1.394(3) . ?
C20B C21B 1.390(3) 2_655 ?
C21B C20B 1.390(3) 2_655 ?
C24B C25B 1.459(3) . ?
C25B C26B 1.373(4) . ?
C26B C27B 1.395(4) . ?
C27B C28B 1.376(4) . ?
C28B C29B 1.389(4) . ?
S1SA O1SA 1.417(3) . ?
S1SA O3SA 1.430(2) . ?
S1SA O2SA 1.445(3) . ?
S1SA C1SA 1.811(4) . ?
C1SA F2SA 1.319(4) . ?
C1SA F3SA 1.329(4) . ?
C1SA F1SA 1.333(4) . ?
S1SB O3SB 1.427(2) . ?
S1SB O2SB 1.445(2) . ?
S1SB O1SB 1.455(2) . ?
S1SB C1SB 1.828(3) . ?
C1SB F1SB 1.320(4) . ?
C1SB F2SB 1.326(4) . ?
C1SB F3SB 1.336(4) . ?
S1SC O1SC 1.420(2) . ?
S1SC O2SC 1.427(3) . ?
S1SC O3SC 1.435(3) . ?
S1SC C1SC 1.815(4) . ?
C1SC F2SC 1.305(5) . ?
C1SC F1SC 1.336(5) . ?
C1SC F3SC 1.338(5) . ?
S1SD O2SD 1.430(2) . ?
S1SD O3SD 1.434(2) . ?
S1SD O1SD 1.453(2) . ?
S1SD C1SD 1.826(3) . ?
C1SD F3SD 1.323(4) . ?
C1SD F2SD 1.327(4) . ?
C1SD F1SD 1.334(4) . ?
O1M C1M 1.272(6) . ?
O1T C1T 1.512(7) . ?

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
N1A Cu1A N4A 173.63(10) . . ?
N1A Cu1A N3A 96.58(8) . . ?
N4A Cu1A N3A 80.96(8) . . ?
N1A Cu1A N2A 79.81(8) . . ?
N4A Cu1A N2A 106.29(9) . . ?
N3A Cu1A N2A 129.98(8) . . ?
N1A Cu1A O3A 92.58(8) . . ?
N4A Cu1A O3A 85.90(8) . . ?
N3A Cu1A O3A 141.92(8) . . ?
N2A Cu1A O3A 88.01(8) . . ?
C12A O1A C15A 117.28(19) . . ?
C21A O2A C15A 118.74(18) . . ?
C30A O3A Cu1A 123.47(16) . . ?
C1A N1A C5A 119.4(2) . . ?
C1A N1A Cu1A 125.45(17) . . ?
C5A N1A Cu1A 115.04(17) . . ?
C6A N2A C7A 120.5(2) . . ?
C6A N2A Cu1A 112.77(17) . . ?
C7A N2A Cu1A 126.68(15) . . ?
C24A N3A C20A 119.7(2) . . ?
C24A N3A Cu1A 113.80(17) . . ?
C20A N3A Cu1A 126.20(15) . . ?
C29A N4A C25A 118.7(2) . . ?
C29A N4A Cu1A 128.17(18) . . ?
C25A N4A Cu1A 112.87(17) . . ?
N1A C1A C2A 121.7(2) . . ?
C3A C2A C1A 118.9(3) . . ?
C2A C3A C4A 119.5(2) . . ?
C3A C4A C5A 118.7(2) . . ?
N1A C5A C4A 121.8(2) . . ?
N1A C5A C6A 115.1(2) . . ?
C4A C5A C6A 123.1(2) . . ?
N2A C6A C5A 117.1(2) . . ?
C8A C7A C12A 120.7(2) . . ?
C8A C7A N2A 121.6(2) . . ?
C12A C7A N2A 117.7(2) . . ?
C7A C8A C9A 120.7(2) . . ?
C8A C9A C10A 118.2(2) . . ?
C8A C9A C23A 120.5(2) . . ?
C10A C9A C23A 121.3(2) . . ?
C9A C10A C11A 121.8(2) . . ?
C12A C11A C10A 118.9(2) . . ?
C12A C11A C13A 118.4(2) . . ?
C10A C11A C13A 122.6(2) . . ?
O1A C12A C11A 124.3(2) . . ?
O1A C12A C7A 116.0(2) . . ?
C11A C12A C7A 119.7(2) . . ?
C16A C13A C11A 109.62(19) . . ?
C16A C13A C14A 108.1(2) . . ?
C11A C13A C14A 108.0(2) . . ?
C15A C14A C13A 106.83(19) . . ?
O1A C15A O2A 108.54(18) . . ?
O1A C15A C14A 112.1(2) . . ?
O2A C15A C14A 112.4(2) . . ?
C17A C16A C21A 118.9(2) . . ?
C17A C16A C13A 123.9(2) . . ?
C21A C16A C13A 117.1(2) . . ?
C16A C17A C18A 121.9(2) . 2_566 ?
C19A C18A C17A 118.7(2) . 2_566 ?
C19A C18A C22A 120.6(2) . . ?
C17A C18A C22A 120.7(2) 2_566 . ?
C18A C19A C20A 120.3(2) . . ?
C19A C20A C21A 120.5(2) . 2_566 ?
C19A C20A N3A 122.1(2) . . ?
C21A C20A N3A 117.3(2) 2_566 . ?
O2A C21A C20A 116.2(2) . 2_566 ?
O2A C21A C16A 124.1(2) . . ?
C20A C21A C16A 119.7(2) 2_566 . ?
N3A C24A C25A 116.3(2) . . ?
N4A C25A C26A 122.6(2) . . ?
N4A C25A C24A 115.1(2) . . ?
C26A C25A C24A 122.3(2) . . ?
C25A C26A C27A 118.0(3) . . ?
C28A C27A C26A 119.6(3) . . ?
C27A C28A C29A 118.9(3) . . ?
N4A C29A C28A 122.2(3) . . ?
N1B Cu1B N4B 168.19(9) . . ?
N1B Cu1B N2B 81.70(8) . . ?
N4B Cu1B N2B 104.58(8) . . ?
N1B Cu1B N3B 98.86(8) . . ?
N4B Cu1B N3B 81.81(8) . . ?
N2B Cu1B N3B 144.96(9) . . ?
N1B Cu1B O1SD 81.85(8) . . ?
N4B Cu1B O1SD 87.85(8) . . ?
N2B Cu1B O1SD 92.28(8) . . ?
N3B Cu1B O1SD 122.61(7) . . ?
C12B O1B C15B 117.92(19) . . ?
C21B O2B C15B 118.24(18) . . ?
C1B N1B C5B 118.7(2) . . ?
C1B N1B Cu1B 128.16(17) . . ?
C5B N1B Cu1B 113.10(16) . . ?
C6B N2B C7B 121.4(2) . . ?
C6B N2B Cu1B 113.81(16) . . ?
C7B N2B Cu1B 124.56(15) . . ?
C24B N3B C20B 119.8(2) . . ?
C24B N3B Cu1B 113.60(17) . . ?
C20B N3B Cu1B 126.55(16) . . ?
C29B N4B C25B 118.2(2) . . ?
C29B N4B Cu1B 128.78(17) . . ?
C25B N4B Cu1B 112.64(16) . . ?
N1B C1B C2B 121.9(2) . . ?
C3B C2B C1B 119.4(2) . . ?
C2B C3B C4B 119.0(3) . . ?
C5B C4B C3B 118.3(2) . . ?
N1B C5B C4B 122.6(2) . . ?
N1B C5B C6B 114.0(2) . . ?
C4B C5B C6B 123.4(2) . . ?
N2B C6B C5B 117.3(2) . . ?
C12B C7B C8B 120.7(2) . . ?
C12B C7B N2B 116.9(2) . . ?
C8B C7B N2B 122.4(2) . . ?
C7B C8B C9B 119.8(2) . . ?
C10B C9B C8B 118.5(2) . . ?
C10B C9B C23B 120.6(2) . . ?
C8B C9B C23B 120.8(2) . . ?
C11B C10B C9B 122.1(2) . . ?
C10B C11B C12B 118.9(2) . . ?
C10B C11B C13B 123.3(2) . . ?
C12B C11B C13B 117.7(2) . . ?
O1B C12B C11B 124.2(2) . . ?
O1B C12B C7B 115.8(2) . . ?
C11B C12B C7B 120.0(2) . . ?
C16B C13B C11B 108.0(2) . . ?
C16B C13B C14B 108.8(2) . . ?
C11B C13B C14B 108.3(2) . . ?
C15B C14B C13B 107.3(2) . . ?
O2B C15B O1B 108.57(19) . . ?
O2B C15B C14B 112.2(2) . . ?
O1B C15B C14B 111.8(2) . . ?
C21B C16B C17B 118.4(2) . 2_655 ?
C21B C16B C13B 117.8(2) . . ?
C17B C16B C13B 123.7(2) 2_655 . ?
C18B C17B C16B 122.2(2) . 2_655 ?
C17B C18B C19B 118.7(2) . . ?
C17B C18B C22B 121.7(2) . . ?
C19B C18B C22B 119.6(2) . . ?
C18B C19B C20B 119.9(2) . . ?
C21B C20B C19B 120.6(2) 2_655 . ?
C21B C20B N3B 118.2(2) 2_655 . ?
C19B C20B N3B 121.3(2) . . ?
O2B C21B C20B 115.9(2) . 2_655 ?
O2B C21B C16B 123.9(2) . . ?
C20B C21B C16B 120.2(2) 2_655 . ?
N3B C24B C25B 117.5(2) . . ?
N4B C25B C26B 122.7(2) . . ?
N4B C25B C24B 114.2(2) . . ?
C26B C25B C24B 123.1(2) . . ?
C25B C26B C27B 118.7(3) . . ?
C28B C27B C26B 118.6(3) . . ?
C27B C28B C29B 119.7(3) . . ?
N4B C29B C28B 122.0(2) . . ?
O1SA S1SA O3SA 115.78(18) . . ?
O1SA S1SA O2SA 114.5(2) . . ?
O3SA S1SA O2SA 114.39(15) . . ?
O1SA S1SA C1SA 102.93(19) . . ?
O3SA S1SA C1SA 103.12(17) . . ?
O2SA S1SA C1SA 103.86(16) . . ?
F2SA C1SA F3SA 106.7(3) . . ?
F2SA C1SA F1SA 108.8(3) . . ?
F3SA C1SA F1SA 106.8(3) . . ?
F2SA C1SA S1SA 111.6(3) . . ?
F3SA C1SA S1SA 111.9(2) . . ?
F1SA C1SA S1SA 110.8(3) . . ?
O3SB S1SB O2SB 117.27(15) . . ?
O3SB S1SB O1SB 115.03(15) . . ?
O2SB S1SB O1SB 112.95(14) . . ?
O3SB S1SB C1SB 103.83(15) . . ?
O2SB S1SB C1SB 102.76(15) . . ?
O1SB S1SB C1SB 102.40(14) . . ?
F1SB C1SB F2SB 108.1(3) . . ?
F1SB C1SB F3SB 107.6(3) . . ?
F2SB C1SB F3SB 108.2(3) . . ?
F1SB C1SB S1SB 110.4(2) . . ?
F2SB C1SB S1SB 111.7(2) . . ?
F3SB C1SB S1SB 110.7(2) . . ?
O1SC S1SC O2SC 113.80(17) . . ?
O1SC S1SC O3SC 115.69(18) . . ?
O2SC S1SC O3SC 114.9(2) . . ?
O1SC S1SC C1SC 103.65(17) . . ?
O2SC S1SC C1SC 103.29(19) . . ?
O3SC S1SC C1SC 103.2(2) . . ?
F2SC C1SC F1SC 108.9(4) . . ?
F2SC C1SC F3SC 107.3(3) . . ?
F1SC C1SC F3SC 106.9(3) . . ?
F2SC C1SC S1SC 112.1(2) . . ?
F1SC C1SC S1SC 110.0(3) . . ?
F3SC C1SC S1SC 111.4(3) . . ?
O2SD S1SD O3SD 116.02(14) . . ?
O2SD S1SD O1SD 114.81(13) . . ?
O3SD S1SD O1SD 114.13(12) . . ?
O2SD S1SD C1SD 102.67(14) . . ?
O3SD S1SD C1SD 103.54(14) . . ?
O1SD S1SD C1SD 103.23(14) . . ?
S1SD O1SD Cu1B 138.15(12) . . ?
F3SD C1SD F2SD 107.7(2) . . ?
F3SD C1SD F1SD 108.0(3) . . ?
F2SD C1SD F1SD 107.5(3) . . ?
F3SD C1SD S1SD 111.6(2) . . ?
F2SD C1SD S1SD 110.5(2) . . ?
F1SD C1SD S1SD 111.4(2) . . ?

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
N1A Cu1A O3A C30A 11.7(2) . . . . ?
N4A Cu1A O3A C30A -174.5(2) . . . . ?
N3A Cu1A O3A C30A 115.8(2) . . . . ?
N2A Cu1A O3A C30A -68.0(2) . . . . ?
N4A Cu1A N1A C1A 17.5(9) . . . . ?
N3A Cu1A N1A C1A -49.4(2) . . . . ?
N2A Cu1A N1A C1A -178.9(2) . . . . ?
O3A Cu1A N1A C1A 93.6(2) . . . . ?
N4A Cu1A N1A C5A -166.0(7) . . . . ?
N3A Cu1A N1A C5A 127.04(18) . . . . ?
N2A Cu1A N1A C5A -2.48(17) . . . . ?
O3A Cu1A N1A C5A -89.98(18) . . . . ?
N1A Cu1A N2A C6A 0.07(18) . . . . ?
N4A Cu1A N2A C6A 178.20(18) . . . . ?
N3A Cu1A N2A C6A -90.0(2) . . . . ?
O3A Cu1A N2A C6A 93.05(18) . . . . ?
N1A Cu1A N2A C7A -176.3(2) . . . . ?
N4A Cu1A N2A C7A 1.8(2) . . . . ?
N3A Cu1A N2A C7A 93.6(2) . . . . ?
O3A Cu1A N2A C7A -83.4(2) . . . . ?
N1A Cu1A N3A C24A 165.4(2) . . . . ?
N4A Cu1A N3A C24A -8.6(2) . . . . ?
N2A Cu1A N3A C24A -112.4(2) . . . . ?
O3A Cu1A N3A C24A 62.7(2) . . . . ?
N1A Cu1A N3A C20A -8.5(2) . . . . ?
N4A Cu1A N3A C20A 177.4(2) . . . . ?
N2A Cu1A N3A C20A 73.7(2) . . . . ?
O3A Cu1A N3A C20A -111.3(2) . . . . ?
N1A Cu1A N4A C29A 115.6(8) . . . . ?
N3A Cu1A N4A C29A -176.7(3) . . . . ?
N2A Cu1A N4A C29A -47.5(3) . . . . ?
O3A Cu1A N4A C29A 39.2(3) . . . . ?
N1A Cu1A N4A C25A -58.9(9) . . . . ?
N3A Cu1A N4A C25A 8.82(19) . . . . ?
N2A Cu1A N4A C25A 137.96(19) . . . . ?
O3A Cu1A N4A C25A -135.3(2) . . . . ?
C5A N1A C1A C2A -2.5(4) . . . . ?
Cu1A N1A C1A C2A 173.8(2) . . . . ?
N1A C1A C2A C3A 1.1(4) . . . . ?
C1A C2A C3A C4A 0.8(4) . . . . ?
C2A C3A C4A C5A -1.4(4) . . . . ?
C1A N1A C5A C4A 1.9(4) . . . . ?
Cu1A N1A C5A C4A -174.8(2) . . . . ?
C1A N1A C5A C6A -179.0(2) . . . . ?
Cu1A N1A C5A C6A 4.3(3) . . . . ?
C3A C4A C5A N1A 0.0(4) . . . . ?
C3A C4A C5A C6A -179.0(2) . . . . ?
C7A N2A C6A C5A 178.8(2) . . . . ?
Cu1A N2A C6A C5A 2.2(3) . . . . ?
N1A C5A C6A N2A -4.4(3) . . . . ?
C4A C5A C6A N2A 174.7(2) . . . . ?
C6A N2A C7A C8A -70.8(3) . . . . ?
Cu1A N2A C7A C8A 105.4(2) . . . . ?
C6A N2A C7A C12A 113.0(3) . . . . ?
Cu1A N2A C7A C12A -70.9(3) . . . . ?
C12A C7A C8A C9A 1.5(4) . . . . ?
N2A C7A C8A C9A -174.6(2) . . . . ?
C7A C8A C9A C10A -2.0(4) . . . . ?
C7A C8A C9A C23A 178.2(2) . . . . ?
C8A C9A C10A C11A 1.0(4) . . . . ?
C23A C9A C10A C11A -179.2(2) . . . . ?
C9A C10A C11A C12A 0.5(4) . . . . ?
C9A C10A C11A C13A -176.5(2) . . . . ?
C15A O1A C12A C11A 4.9(3) . . . . ?
C15A O1A C12A C7A -173.6(2) . . . . ?
C10A C11A C12A O1A -179.5(2) . . . . ?
C13A C11A C12A O1A -2.4(4) . . . . ?
C10A C11A C12A C7A -1.0(3) . . . . ?
C13A C11A C12A C7A 176.1(2) . . . . ?
C8A C7A C12A O1A 178.7(2) . . . . ?
N2A C7A C12A O1A -5.1(3) . . . . ?
C8A C7A C12A C11A 0.1(4) . . . . ?
N2A C7A C12A C11A 176.3(2) . . . . ?
C12A C11A C13A C16A -87.8(3) . . . . ?
C10A C11A C13A C16A 89.2(3) . . . . ?
C12A C11A C13A C14A 29.7(3) . . . . ?
C10A C11A C13A C14A -153.3(2) . . . . ?
C16A C13A C14A C15A 60.8(3) . . . . ?
C11A C13A C14A C15A -57.7(3) . . . . ?
C12A O1A C15A O2A 88.5(2) . . . . ?
C12A O1A C15A C14A -36.3(3) . . . . ?
C21A O2A C15A O1A -95.8(2) . . . . ?
C21A O2A C15A C14A 28.8(3) . . . . ?
C13A C14A C15A O1A 63.2(3) . . . . ?
C13A C14A C15A O2A -59.4(3) . . . . ?
C11A C13A C16A C17A -94.3(3) . . . . ?
C14A C13A C16A C17A 148.3(2) . . . . ?
C11A C13A C16A C21A 82.9(3) . . . . ?
C14A C13A C16A C21A -34.5(3) . . . . ?
C21A C16A C17A C18A -1.7(4) . . . 2_566 ?
C13A C16A C17A C18A 175.5(2) . . . 2_566 ?
C17A C18A C19A C20A -0.4(4) 2_566 . . . ?
C22A C18A C19A C20A -179.4(2) . . . . ?
C18A C19A C20A C21A 0.9(4) . . . 2_566 ?
C18A C19A C20A N3A -178.1(2) . . . . ?
C24A N3A C20A C19A -54.5(3) . . . . ?
Cu1A N3A C20A C19A 119.2(2) . . . . ?
C24A N3A C20A C21A 126.5(3) . . . 2_566 ?
Cu1A N3A C20A C21A -59.9(3) . . . 2_566 ?
C15A O2A C21A C20A 180.0(2) . . . 2_566 ?
C15A O2A C21A C16A 0.6(3) . . . . ?
C17A C16A C21A O2A -179.5(2) . . . . ?
C13A C16A C21A O2A 3.2(3) . . . . ?
C17A C16A C21A C20A 1.2(3) . . . 2_566 ?
C13A C16A C21A C20A -176.1(2) . . . 2_566 ?
C20A N3A C24A C25A -178.8(2) . . . . ?
Cu1A N3A C24A C25A 6.8(3) . . . . ?
C29A N4A C25A C26A -0.8(4) . . . . ?
Cu1A N4A C25A C26A 174.3(2) . . . . ?
C29A N4A C25A C24A 177.1(3) . . . . ?
Cu1A N4A C25A C24A -7.9(3) . . . . ?
N3A C24A C25A N4A 0.7(4) . . . . ?
N3A C24A C25A C26A 178.5(3) . . . . ?
N4A C25A C26A C27A 0.8(5) . . . . ?
C24A C25A C26A C27A -176.9(3) . . . . ?
C25A C26A C27A C28A -0.5(5) . . . . ?
C26A C27A C28A C29A 0.2(5) . . . . ?
C25A N4A C29A C28A 0.4(5) . . . . ?
Cu1A N4A C29A C28A -173.8(2) . . . . ?
C27A C28A C29A N4A -0.1(5) . . . . ?
N4B Cu1B N1B C1B 52.9(5) . . . . ?
N2B Cu1B N1B C1B 175.9(2) . . . . ?
N3B Cu1B N1B C1B -39.5(2) . . . . ?
O1SD Cu1B N1B C1B 82.4(2) . . . . ?
N4B Cu1B N1B C5B -125.1(4) . . . . ?
N2B Cu1B N1B C5B -2.08(18) . . . . ?
N3B Cu1B N1B C5B 142.48(18) . . . . ?
O1SD Cu1B N1B C5B -95.61(18) . . . . ?
N1B Cu1B N2B C6B 2.44(19) . . . . ?
N4B Cu1B N2B C6B 172.23(19) . . . . ?
N3B Cu1B N2B C6B -91.2(2) . . . . ?
O1SD Cu1B N2B C6B 83.9(2) . . . . ?
N1B Cu1B N2B C7B 177.5(2) . . . . ?
N4B Cu1B N2B C7B -12.7(2) . . . . ?
N3B Cu1B N2B C7B 83.9(2) . . . . ?
O1SD Cu1B N2B C7B -101.05(19) . . . . ?
N1B Cu1B N3B C24B 167.91(19) . . . . ?
N4B Cu1B N3B C24B -0.17(19) . . . . ?
N2B Cu1B N3B C24B -103.9(2) . . . . ?
O1SD Cu1B N3B C24B 82.0(2) . . . . ?
N1B Cu1B N3B C20B -14.5(2) . . . . ?
N4B Cu1B N3B C20B 177.4(2) . . . . ?
N2B Cu1B N3B C20B 73.7(3) . . . . ?
O1SD Cu1B N3B C20B -100.5(2) . . . . ?
N1B Cu1B N4B C29B 82.0(5) . . . . ?
N2B Cu1B N4B C29B -39.0(2) . . . . ?
N3B Cu1B N4B C29B 176.2(2) . . . . ?
O1SD Cu1B N4B C29B 52.8(2) . . . . ?
N1B Cu1B N4B C25B -91.1(4) . . . . ?
N2B Cu1B N4B C25B 147.87(17) . . . . ?
N3B Cu1B N4B C25B 3.05(17) . . . . ?
O1SD Cu1B N4B C25B -120.33(18) . . . . ?
C5B N1B C1B C2B -2.9(4) . . . . ?
Cu1B N1B C1B C2B 179.1(2) . . . . ?
N1B C1B C2B C3B 0.4(4) . . . . ?
C1B C2B C3B C4B 1.2(5) . . . . ?
C2B C3B C4B C5B -0.2(5) . . . . ?
C1B N1B C5B C4B 4.1(4) . . . . ?
Cu1B N1B C5B C4B -177.7(2) . . . . ?
C1B N1B C5B C6B -176.8(2) . . . . ?
Cu1B N1B C5B C6B 1.5(3) . . . . ?
C3B C4B C5B N1B -2.5(5) . . . . ?
C3B C4B C5B C6B 178.4(3) . . . . ?
C7B N2B C6B C5B -177.6(2) . . . . ?
Cu1B N2B C6B C5B -2.3(3) . . . . ?
N1B C5B C6B N2B 0.6(4) . . . . ?
C4B C5B C6B N2B 179.8(3) . . . . ?
C6B N2B C7B C12B 117.0(3) . . . . ?
Cu1B N2B C7B C12B -57.7(3) . . . . ?
C6B N2B C7B C8B -64.6(3) . . . . ?
Cu1B N2B C7B C8B 120.7(2) . . . . ?
C12B C7B C8B C9B 0.6(3) . . . . ?
N2B C7B C8B C9B -177.7(2) . . . . ?
C7B C8B C9B C10B -1.2(3) . . . . ?
C7B C8B C9B C23B 176.8(2) . . . . ?
C8B C9B C10B C11B 0.3(4) . . . . ?
C23B C9B C10B C11B -177.6(2) . . . . ?
C9B C10B C11B C12B 1.1(4) . . . . ?
C9B C10B C11B C13B -174.9(2) . . . . ?
C15B O1B C12B C11B 4.3(3) . . . . ?
C15B O1B C12B C7B -174.30(19) . . . . ?
C10B C11B C12B O1B 179.9(2) . . . . ?
C13B C11B C12B O1B -3.9(3) . . . . ?
C10B C11B C12B C7B -1.6(3) . . . . ?
C13B C11B C12B C7B 174.6(2) . . . . ?
C8B C7B C12B O1B 179.4(2) . . . . ?
N2B C7B C12B O1B -2.1(3) . . . . ?
C8B C7B C12B C11B 0.8(3) . . . . ?
N2B C7B C12B C11B 179.2(2) . . . . ?
C10B C11B C13B C16B 90.3(3) . . . . ?
C12B C11B C13B C16B -85.7(3) . . . . ?
C10B C11B C13B C14B -152.0(2) . . . . ?
C12B C11B C13B C14B 32.0(3) . . . . ?
C16B C13B C14B C15B 58.1(3) . . . . ?
C11B C13B C14B C15B -59.0(2) . . . . ?
C21B O2B C15B O1B -90.6(2) . . . . ?
C21B O2B C15B C14B 33.4(3) . . . . ?
C12B O1B C15B O2B 90.4(2) . . . . ?
C12B O1B C15B C14B -33.9(3) . . . . ?
C13B C14B C15B O2B -60.6(3) . . . . ?
C13B C14B C15B O1B 61.6(3) . . . . ?
C11B C13B C16B C21B 85.7(3) . . . . ?
C14B C13B C16B C21B -31.6(3) . . . . ?
C11B C13B C16B C17B -89.1(3) . . . 2_655 ?
C14B C13B C16B C17B 153.6(3) . . . 2_655 ?
C16B C17B C18B C19B 0.9(5) 2_655 . . . ?
C16B C17B C18B C22B 179.8(3) 2_655 . . . ?
C17B C18B C19B C20B -1.9(4) . . . . ?
C22B C18B C19B C20B 179.2(3) . . . . ?
C18B C19B C20B C21B 2.3(4) . . . 2_655 ?
C18B C19B C20B N3B -176.4(3) . . . . ?
C24B N3B C20B C21B 125.1(3) . . . 2_655 ?
Cu1B N3B C20B C21B -52.3(3) . . . 2_655 ?
C24B N3B C20B C19B -56.1(4) . . . . ?
Cu1B N3B C20B C19B 126.4(2) . . . . ?
C15B O2B C21B C20B 175.4(2) . . . 2_655 ?
C15B O2B C21B C16B -4.1(4) . . . . ?
C17B C16B C21B O2B 178.8(2) 2_655 . . . ?
C13B C16B C21B O2B 3.8(4) . . . . ?
C17B C16B C21B C20B -0.6(4) 2_655 . . 2_655 ?
C13B C16B C21B C20B -175.7(2) . . . 2_655 ?
C20B N3B C24B C25B 179.6(2) . . . . ?
Cu1B N3B C24B C25B -2.7(3) . . . . ?
C29B N4B C25B C26B 0.3(4) . . . . ?
Cu1B N4B C25B C26B 174.2(2) . . . . ?
C29B N4B C25B C24B -179.1(2) . . . . ?
Cu1B N4B C25B C24B -5.2(3) . . . . ?
N3B C24B C25B N4B 5.3(4) . . . . ?
N3B C24B C25B C26B -174.0(3) . . . . ?
N4B C25B C26B C27B -0.7(5) . . . . ?
C24B C25B C26B C27B 178.6(3) . . . . ?
C25B C26B C27B C28B 0.7(5) . . . . ?
C26B C27B C28B C29B -0.3(5) . . . . ?
C25B N4B C29B C28B 0.1(4) . . . . ?
Cu1B N4B C29B C28B -172.7(2) . . . . ?
C27B C28B C29B N4B -0.1(5) . . . . ?
O1SA S1SA C1SA F2SA -171.4(3) . . . . ?
O3SA S1SA C1SA F2SA 67.9(3) . . . . ?
O2SA S1SA C1SA F2SA -51.8(3) . . . . ?
O1SA S1SA C1SA F3SA 69.1(3) . . . . ?
O3SA S1SA C1SA F3SA -51.6(3) . . . . ?
O2SA S1SA C1SA F3SA -171.2(3) . . . . ?
O1SA S1SA C1SA F1SA -49.9(3) . . . . ?
O3SA S1SA C1SA F1SA -170.7(3) . . . . ?
O2SA S1SA C1SA F1SA 69.7(3) . . . . ?
O3SB S1SB C1SB F1SB 177.3(2) . . . . ?
O2SB S1SB C1SB F1SB 54.6(2) . . . . ?
O1SB S1SB C1SB F1SB -62.7(2) . . . . ?
O3SB S1SB C1SB F2SB -62.4(2) . . . . ?
O2SB S1SB C1SB F2SB 174.9(2) . . . . ?
O1SB S1SB C1SB F2SB 57.6(2) . . . . ?
O3SB S1SB C1SB F3SB 58.3(2) . . . . ?
O2SB S1SB C1SB F3SB -64.4(2) . . . . ?
O1SB S1SB C1SB F3SB 178.3(2) . . . . ?
O1SC S1SC C1SC F2SC -57.2(3) . . . . ?
O2SC S1SC C1SC F2SC 61.7(4) . . . . ?
O3SC S1SC C1SC F2SC -178.3(3) . . . . ?
O1SC S1SC C1SC F1SC 64.0(3) . . . . ?
O2SC S1SC C1SC F1SC -177.0(3) . . . . ?
O3SC S1SC C1SC F1SC -57.0(3) . . . . ?
O1SC S1SC C1SC F3SC -177.6(3) . . . . ?
O2SC S1SC C1SC F3SC -58.6(3) . . . . ?
O3SC S1SC C1SC F3SC 61.4(3) . . . . ?
O2SD S1SD O1SD Cu1B 9.8(2) . . . . ?
O3SD S1SD O1SD Cu1B 147.21(16) . . . . ?
C1SD S1SD O1SD Cu1B -101.15(18) . . . . ?
N1B Cu1B O1SD S1SD 117.38(18) . . . . ?
N4B Cu1B O1SD S1SD -68.42(18) . . . . ?
N2B Cu1B O1SD S1SD 36.10(18) . . . . ?
N3B Cu1B O1SD S1SD -147.28(16) . . . . ?
O2SD S1SD C1SD F3SD -60.2(3) . . . . ?
O3SD S1SD C1SD F3SD 178.7(2) . . . . ?
O1SD S1SD C1SD F3SD 59.4(3) . . . . ?
O2SD S1SD C1SD F2SD 59.6(2) . . . . ?
O3SD S1SD C1SD F2SD -61.5(2) . . . . ?
O1SD S1SD C1SD F2SD 179.2(2) . . . . ?
O2SD S1SD C1SD F1SD 179.0(2) . . . . ?
O3SD S1SD C1SD F1SD 57.9(3) . . . . ?
O1SD S1SD C1SD F1SD -61.3(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.873
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.583
_refine_diff_density_min         -1.725
_refine_diff_density_rms         0.118
####################################################################### 
# 
# 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_15
_database_code_depnum_ccdc_archive 'CCDC 1437224'
_audit_update_record             
;
2015-11-16 deposited with the CCDC.
2016-01-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C66 H60 Fe2 N12 O4, 4(C F3 O3 S), 2(C2 H3 N), (C4 H10 O)'
_chemical_formula_sum            'C78 H76 F12 Fe2 N14 O17 S4'
_chemical_formula_weight         1949.47

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'
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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'

_cell_length_a                   17.9757(6)
_cell_length_b                   17.0848(3)
_cell_length_c                   16.1830(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 115.994(4)
_cell_angle_gamma                90.00
_cell_volume                     4467.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173
_cell_measurement_reflns_used    11272
_cell_measurement_theta_min      3.0380
_cell_measurement_theta_max      32.6828

_exptl_crystal_description       blocks
_exptl_crystal_colour            'Dark red'
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2004
_exptl_absorpt_coefficient_mu    0.515
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET) 
(compiled May 16 2011,17:55:39) 
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_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OD Xcalibur 3'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 15.9825
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            49937
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         32.76
_reflns_number_total             15087
_reflns_number_gt                10154
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1045P)²+1.0485P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15087
_refine_ls_number_parameters     694
_refine_ls_number_restraints     544
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0615
_refine_ls_wR_factor_ref         0.1940
_refine_ls_wR_factor_gt          0.1726
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.138
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.757412(18) 0.434732(18) 0.73152(2) 0.02460(9) Uani 1 1 d . . .
N1 N 0.79548(11) 0.52266(11) 0.68079(13) 0.0283(4) Uani 1 1 d . . .
C2 C 0.83763(15) 0.58670(15) 0.72428(18) 0.0369(5) Uani 1 1 d . . .
H2A H 0.8536 0.5923 0.7882 0.044 Uiso 1 1 calc R . .
C3 C 0.85875(18) 0.64521(17) 0.6785(2) 0.0466(7) Uani 1 1 d . . .
H3A H 0.8874 0.6905 0.7109 0.056 Uiso 1 1 calc R . .
C4 C 0.83819(18) 0.63767(17) 0.5863(2) 0.0471(7) Uani 1 1 d . . .
H4A H 0.8535 0.6767 0.5548 0.057 Uiso 1 1 calc R . .
C5 C 0.79465(16) 0.57171(16) 0.54060(18) 0.0401(6) Uani 1 1 d . . .
H5A H 0.7797 0.5645 0.4771 0.048 Uiso 1 1 calc R . .
C6 C 0.77320(14) 0.51631(14) 0.58914(16) 0.0298(4) Uani 1 1 d . . .
C7 C 0.72434(14) 0.44720(13) 0.54802(15) 0.0293(4) Uani 1 1 d . . .
H7A H 0.7064 0.4348 0.4849 0.035 Uiso 1 1 calc R . .
N7 N 0.70657(11) 0.40352(11) 0.60150(12) 0.0252(3) Uani 1 1 d . . .
C8 C 0.66053(13) 0.33278(12) 0.56336(13) 0.0250(4) Uani 1 1 d . . .
C9 C 0.69986(14) 0.26540(13) 0.55594(15) 0.0296(4) Uani 1 1 d . . .
H9A H 0.7579 0.2661 0.5751 0.036 Uiso 1 1 calc R . .
C10 C 0.65566(15) 0.19646(13) 0.52082(15) 0.0304(4) Uani 1 1 d . . .
C11 C 0.57028(14) 0.19793(12) 0.49153(14) 0.0276(4) Uani 1 1 d . . .
H11A H 0.5391 0.1517 0.4668 0.033 Uiso 1 1 calc R . .
C12 C 0.52957(13) 0.26543(12) 0.49763(14) 0.0247(4) Uani 1 1 d . . .
C13 C 0.43675(13) 0.27033(12) 0.46612(15) 0.0271(4) Uani 1 1 d . . .
H13A H 0.4138 0.2171 0.4664 0.033 Uiso 1 1 calc R . .
C14 C 0.39328(13) 0.30634(12) 0.37113(15) 0.0258(4) Uani 1 1 d . . .
C15 C 0.36054(14) 0.26177(13) 0.29082(16) 0.0315(5) Uani 1 1 d . . .
H15A H 0.3663 0.2065 0.2953 0.038 Uiso 1 1 calc R . .
C16 C 0.31986(15) 0.29574(15) 0.20477(16) 0.0345(5) Uani 1 1 d . . .
C17 C 0.31434(14) 0.37692(14) 0.19910(15) 0.0315(5) Uani 1 1 d . . .
H17A H 0.2884 0.4013 0.1405 0.038 Uiso 1 1 calc R . .
C18 C 0.34620(13) 0.42278(12) 0.27792(15) 0.0251(4) Uani 1 1 d . . .
C19 C 0.38478(13) 0.38741(12) 0.36401(14) 0.0248(4) Uani 1 1 d . . .
O20 O 0.41209(10) 0.43704(9) 0.43815(10) 0.0285(3) Uani 1 1 d . . .
C21 C 0.45616(13) 0.40349(13) 0.52706(14) 0.0271(4) Uani 1 1 d . . .
H21A H 0.4495 0.4388 0.5726 0.032 Uiso 1 1 calc R . .
O22 O 0.54185(9) 0.40108(9) 0.54798(11) 0.0292(3) Uani 1 1 d . . .
C23 C 0.57526(13) 0.33272(12) 0.53543(13) 0.0236(4) Uani 1 1 d . . .
C24 C 0.69947(18) 0.12288(15) 0.5152(2) 0.0428(6) Uani 1 1 d . . .
H24A H 0.6585 0.0825 0.4819 0.064 Uiso 1 1 calc R . .
H24B H 0.7353 0.1043 0.5774 0.064 Uiso 1 1 calc R . .
H24C H 0.7331 0.1340 0.4825 0.064 Uiso 1 1 calc R . .
C25 C 0.42219(15) 0.32416(14) 0.53334(16) 0.0311(4) Uani 1 1 d . . .
H25A H 0.3623 0.3279 0.5166 0.037 Uiso 1 1 calc R . .
H25B H 0.4510 0.3035 0.5967 0.037 Uiso 1 1 calc R . .
C26 C 0.27846(19) 0.24645(18) 0.11943(19) 0.0504(8) Uani 1 1 d . . .
H26A H 0.3056 0.1952 0.1298 0.076 Uiso 1 1 calc R . .
H26B H 0.2829 0.2726 0.0679 0.076 Uiso 1 1 calc R . .
H26C H 0.2199 0.2395 0.1051 0.076 Uiso 1 1 calc R . .
C27 C 0.38890(14) 0.54658(13) 0.25332(15) 0.0291(4) Uani 1 1 d . . .
H27A H 0.4363 0.5232 0.2520 0.035 Uiso 1 1 calc R . .
N27 N 0.33682(11) 0.50635(10) 0.27067(12) 0.0245(3) Uani 1 1 d . . .
C28 C 0.37132(14) 0.62942(13) 0.23588(14) 0.0278(4) Uani 1 1 d . . .
N29 N 0.29836(12) 0.65097(11) 0.23584(12) 0.0275(4) Uani 1 1 d . . .
C30 C 0.27639(17) 0.72656(14) 0.21933(17) 0.0366(5) Uani 1 1 d . . .
H30A H 0.2259 0.7427 0.2195 0.044 Uiso 1 1 calc R . .
C31 C 0.32394(19) 0.78202(15) 0.20203(19) 0.0419(6) Uani 1 1 d . . .
H31A H 0.3058 0.8348 0.1900 0.050 Uiso 1 1 calc R . .
C32 C 0.39838(18) 0.75978(16) 0.20247(18) 0.0408(6) Uani 1 1 d . . .
H32A H 0.4323 0.7970 0.1915 0.049 Uiso 1 1 calc R . .
C33 C 0.42210(16) 0.68183(15) 0.21930(16) 0.0354(5) Uani 1 1 d . . .
H33A H 0.4724 0.6647 0.2195 0.042 Uiso 1 1 calc R . .
N34 N 0.81920(12) 0.46581(13) 0.86001(14) 0.0331(4) Uani 1 1 d . . .
C35 C 0.85715(17) 0.47960(17) 0.93549(18) 0.0411(6) Uani 1 1 d . . .
C36 C 0.9075(2) 0.4965(3) 1.0333(2) 0.0692(11) Uani 1 1 d . . .
H36A H 0.9461 0.4532 1.0617 0.104 Uiso 1 1 calc R . .
H36B H 0.8713 0.5025 1.0638 0.104 Uiso 1 1 calc R . .
H36C H 0.9386 0.5450 1.0396 0.104 Uiso 1 1 calc R . .
N37 N 0.85515(12) 0.37424(12) 0.74826(13) 0.0321(4) Uani 1 1 d . . .
C38 C 0.91711(17) 0.34681(17) 0.76431(17) 0.0411(6) Uani 1 1 d . . .
C39 C 0.9971(2) 0.3107(3) 0.7866(3) 0.0768(13) Uani 1 1 d . . .
H39A H 1.0192 0.2880 0.8483 0.115 Uiso 1 1 calc R . .
H39B H 1.0356 0.3505 0.7846 0.115 Uiso 1 1 calc R . .
H39C H 0.9904 0.2695 0.7418 0.115 Uiso 1 1 calc R . .
S40 S 0.61638(7) 0.50456(7) 0.28494(5) 0.0334(2) Uani 0.952(6) 1 d PDU A 1
O41 O 0.57204(16) 0.45260(15) 0.31708(19) 0.0460(5) Uani 0.952(6) 1 d PDU A 1
O42 O 0.5976(2) 0.58607(15) 0.28881(19) 0.0545(7) Uani 0.952(6) 1 d PDU A 1
O43 O 0.70244(17) 0.4857(2) 0.3168(2) 0.0579(8) Uani 0.952(6) 1 d PDU A 1
C40 C 0.5706(2) 0.4860(2) 0.1618(2) 0.0500(8) Uani 0.952(6) 1 d PDU A 1
F41 F 0.60398(19) 0.5327(3) 0.12052(17) 0.0905(10) Uani 0.952(6) 1 d PDU A 1
F42 F 0.5812(2) 0.4129(2) 0.14383(17) 0.1008(12) Uani 0.952(6) 1 d PDU A 1
F43 F 0.48980(15) 0.5011(2) 0.12284(15) 0.0737(8) Uani 0.952(6) 1 d PDU A 1
S40' S 0.6023(14) 0.4855(18) 0.2904(14) 0.048(6) Uiso 0.048(6) 1 d PDU A 2
O41' O 0.567(3) 0.436(2) 0.334(2) 0.039(9) Uiso 0.048(6) 1 d PDU A 2
O42' O 0.578(3) 0.5667(19) 0.282(3) 0.047(9) Uiso 0.048(6) 1 d PDU A 2
O43' O 0.6901(15) 0.475(3) 0.320(3) 0.047(10) Uiso 0.048(6) 1 d PDU A 2
C40' C 0.5571(19) 0.452(3) 0.1720(18) 0.065(11) Uiso 0.048(6) 1 d PDU A 2
F41' F 0.588(3) 0.489(3) 0.122(2) 0.071(7) Uiso 0.048(6) 1 d PDU A 2
F42' F 0.571(3) 0.376(3) 0.167(3) 0.106(11) Uiso 0.048(6) 1 d PDU A 2
F43' F 0.4756(18) 0.461(4) 0.132(2) 0.073(10) Uiso 0.048(6) 1 d PDU A 2
S50 S 1.02428(10) 0.23051(11) 0.54518(10) 0.0460(4) Uani 0.604(4) 1 d PDU B 1
O51 O 1.0726(3) 0.2587(4) 0.6366(3) 0.0876(16) Uani 0.604(4) 1 d PDU B 1
O52 O 1.0289(6) 0.2731(6) 0.4743(5) 0.175(4) Uani 0.604(4) 1 d PD B 1
O53 O 1.0398(4) 0.1474(4) 0.5421(6) 0.126(2) Uani 0.604(4) 1 d PDU B 1
C50 C 0.9307(6) 0.2325(5) 0.5384(5) 0.103(3) Uani 0.604(4) 1 d PDU B 1
F51 F 0.8695(3) 0.2042(4) 0.4594(4) 0.130(2) Uani 0.604(4) 1 d PDU B 1
F52 F 0.9132(3) 0.1981(4) 0.6008(4) 0.122(2) Uani 0.604(4) 1 d PD B 1
F53 F 0.8973(3) 0.3083(4) 0.5407(4) 0.1139(18) Uani 0.604(4) 1 d PDU B 1
S50' S 1.0112(5) 0.2283(5) 0.5427(6) 0.153(3) Uiso 0.396(4) 1 d PDU B 2
O51' O 1.0348(6) 0.2088(6) 0.6300(5) 0.093(2) Uiso 0.396(4) 1 d PDU B 2
O52' O 1.0643(7) 0.2881(7) 0.5268(9) 0.142(4) Uiso 0.396(4) 1 d PDU B 2
O53' O 0.9909(6) 0.1658(5) 0.4770(6) 0.103(3) Uiso 0.396(4) 1 d PDU B 2
C50' C 0.9241(6) 0.2818(6) 0.5027(7) 0.079(3) Uiso 0.396(4) 1 d PDU B 2
F51' F 0.8945(4) 0.3098(4) 0.4180(4) 0.096(2) Uiso 0.396(4) 1 d PDU B 2
F52' F 0.8610(7) 0.2409(8) 0.5039(10) 0.172(4) Uiso 0.396(4) 1 d PDU B 2
F53' F 0.9313(7) 0.3465(6) 0.5557(7) 0.138(4) Uiso 0.396(4) 1 d PDU B 2
O60 O 0.8584(4) 0.5440(5) 0.2021(4) 0.0968(18) Uani 0.50 1 d PDU C 1
C61 C 0.8013(7) 0.6064(8) 0.1958(9) 0.089(3) Uani 0.50 1 d PDU C 1
H61A H 0.8304 0.6470 0.2425 0.107 Uiso 0.50 1 calc PR C 1
H61B H 0.7556 0.5852 0.2078 0.107 Uiso 0.50 1 calc PR C 1
C62 C 0.7669(10) 0.6416(10) 0.1012(9) 0.097(3) Uani 0.50 1 d PDU C 1
H62A H 0.7276 0.6832 0.0962 0.145 Uiso 0.50 1 calc PR C 1
H62B H 0.7384 0.6010 0.0553 0.145 Uiso 0.50 1 calc PR C 1
H62C H 0.8122 0.6635 0.0903 0.145 Uiso 0.50 1 calc PR C 1
C63 C 0.8909(7) 0.5065(9) 0.2888(8) 0.120(3) Uani 0.50 1 d PDU C 1
H63A H 0.8748 0.5386 0.3293 0.144 Uiso 0.50 1 calc PR C 1
H63B H 0.8618 0.4558 0.2801 0.144 Uiso 0.50 1 calc PR C 1
C64 C 0.9755(10) 0.4912(12) 0.3374(13) 0.167(5) Uani 0.50 1 d PDU C 1
H64A H 0.9865 0.4668 0.3964 0.251 Uiso 0.50 1 calc PR C 1
H64B H 1.0065 0.5403 0.3483 0.251 Uiso 0.50 1 calc PR C 1
H64C H 0.9928 0.4557 0.3016 0.251 Uiso 0.50 1 calc PR C 1
N70 N 0.7662(11) 0.6114(10) 0.0747(10) 0.135(4) Uani 0.50 1 d PDU D 2
C71 C 0.7823(8) 0.6205(9) 0.1478(11) 0.105(3) Uani 0.50 1 d PDU D 2
C72 C 0.8002(7) 0.6187(9) 0.2412(9) 0.108(3) Uani 0.50 1 d PDU D 2
H72A H 0.7606 0.5845 0.2501 0.162 Uiso 0.50 1 calc PR D 2
H72B H 0.7962 0.6718 0.2619 0.162 Uiso 0.50 1 calc PR D 2
H72C H 0.8565 0.5987 0.2768 0.162 Uiso 0.50 1 calc PR D 2
N70' N 0.9753(9) 0.5006(9) 0.2718(9) 0.145(4) Uani 0.50 1 d PDU E 3
C71' C 0.9431(10) 0.4472(11) 0.2799(11) 0.122(4) Uani 0.50 1 d PDU E 3
C72' C 0.8913(11) 0.3870(11) 0.2757(13) 0.184(5) Uani 0.50 1 d PDU E 3
H72D H 0.8488 0.3809 0.2123 0.276 Uiso 0.50 1 calc PR E 3
H72E H 0.8647 0.3987 0.3158 0.276 Uiso 0.50 1 calc PR E 3
H72F H 0.9232 0.3384 0.2960 0.276 Uiso 0.50 1 calc PR E 3


_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 N37 1.952(2) . ?
Fe1 N34 1.953(2) . ?
Fe1 N27 1.9573(18) 3_666 ?
Fe1 N7 1.9651(18) . ?
Fe1 N1 1.9726(19) . ?
Fe1 N29 1.9728(19) 3_666 ?
N1 C2 1.341(3) . ?
N1 C6 1.361(3) . ?
C2 C3 1.393(4) . ?
C3 C4 1.376(4) . ?
C4 C5 1.386(4) . ?
C5 C6 1.388(3) . ?
C6 C7 1.448(3) . ?
C7 N7 1.285(3) . ?
N7 C8 1.442(3) . ?
C8 C9 1.383(3) . ?
C8 C23 1.395(3) . ?
C9 C10 1.395(3) . ?
C10 C11 1.394(3) . ?
C10 C24 1.507(3) . ?
C11 C12 1.392(3) . ?
C12 C23 1.389(3) . ?
C12 C13 1.518(3) . ?
C13 C14 1.516(3) . ?
C13 C25 1.532(3) . ?
C14 C19 1.393(3) . ?
C14 C15 1.395(3) . ?
C15 C16 1.385(3) . ?
C16 C17 1.391(3) . ?
C16 C26 1.506(3) . ?
C17 C18 1.389(3) . ?
C18 C19 1.393(3) . ?
C18 N27 1.436(3) . ?
C19 O20 1.372(2) . ?
O20 C21 1.424(3) . ?
C21 O22 1.425(3) . ?
C21 C25 1.508(3) . ?
O22 C23 1.369(2) . ?
C27 N27 1.288(3) . ?
C27 C28 1.451(3) . ?
N27 Fe1 1.9573(18) 3_666 ?
C28 N29 1.362(3) . ?
C28 C33 1.386(3) . ?
N29 C30 1.343(3) . ?
N29 Fe1 1.9728(19) 3_666 ?
C30 C31 1.384(4) . ?
C31 C32 1.388(4) . ?
C32 C33 1.389(4) . ?
N34 C35 1.132(3) . ?
C35 C36 1.466(4) . ?
N37 C38 1.129(3) . ?
C38 C39 1.458(4) . ?
S40 O41 1.434(2) . ?
S40 O43 1.436(3) . ?
S40 O42 1.441(2) . ?
S40 C40 1.820(3) . ?
C40 F42 1.315(4) . ?
C40 F43 1.331(4) . ?
C40 F41 1.340(4) . ?
S40' O41' 1.424(13) . ?
S40' O42' 1.442(14) . ?
S40' O43' 1.446(14) . ?
S40' C40' 1.818(17) . ?
C40' F43' 1.328(14) . ?
C40' F41' 1.329(14) . ?
C40' F42' 1.329(14) . ?
S50 O52 1.391(5) . ?
S50 O51 1.432(5) . ?
S50 O53 1.452(6) . ?
S50 C50 1.637(10) . ?
C50 F52 1.320(8) . ?
C50 F51 1.359(8) . ?
C50 F53 1.434(9) . ?
S50' O51' 1.328(8) . ?
S50' O53' 1.436(9) . ?
S50' O52' 1.495(10) . ?
S50' C50' 1.679(12) . ?
C50' F51' 1.323(10) . ?
C50' F52' 1.341(11) . ?
C50' F53' 1.369(11) . ?
O60 C63 1.415(10) . ?
O60 C61 1.453(12) . ?
C61 C62 1.503(14) . ?
C63 C64 1.397(14) . ?
N70 C71 1.098(17) . ?
C71 C72 1.401(15) . ?
N70' C71' 1.120(16) . ?
C71' C72' 1.369(17) . ?

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
N37 Fe1 N34 86.49(8) . . ?
N37 Fe1 N27 173.64(8) . 3_666 ?
N34 Fe1 N27 87.90(8) . 3_666 ?
N37 Fe1 N7 88.45(8) . . ?
N34 Fe1 N7 173.90(8) . . ?
N27 Fe1 N7 97.32(7) 3_666 . ?
N37 Fe1 N1 90.32(8) . . ?
N34 Fe1 N1 95.56(8) . . ?
N27 Fe1 N1 93.21(7) 3_666 . ?
N7 Fe1 N1 81.05(8) . . ?
N37 Fe1 N29 95.86(8) . 3_666 ?
N34 Fe1 N29 92.03(8) . 3_666 ?
N27 Fe1 N29 81.33(8) 3_666 3_666 ?
N7 Fe1 N29 91.88(8) . 3_666 ?
N1 Fe1 N29 170.50(8) . 3_666 ?
C2 N1 C6 117.8(2) . . ?
C2 N1 Fe1 128.47(17) . . ?
C6 N1 Fe1 113.76(15) . . ?
N1 C2 C3 122.0(2) . . ?
C4 C3 C2 120.2(3) . . ?
C3 C4 C5 118.4(2) . . ?
C4 C5 C6 119.0(3) . . ?
N1 C6 C5 122.7(2) . . ?
N1 C6 C7 113.29(19) . . ?
C5 C6 C7 124.0(2) . . ?
N7 C7 C6 116.4(2) . . ?
C7 N7 C8 117.66(18) . . ?
C7 N7 Fe1 115.30(16) . . ?
C8 N7 Fe1 126.60(14) . . ?
C9 C8 C23 120.1(2) . . ?
C9 C8 N7 121.03(19) . . ?
C23 C8 N7 118.83(18) . . ?
C8 C9 C10 121.1(2) . . ?
C11 C10 C9 118.0(2) . . ?
C11 C10 C24 121.4(2) . . ?
C9 C10 C24 120.6(2) . . ?
C12 C11 C10 121.7(2) . . ?
C23 C12 C11 119.3(2) . . ?
C23 C12 C13 116.92(18) . . ?
C11 C12 C13 123.80(19) . . ?
C14 C13 C12 111.41(17) . . ?
C14 C13 C25 107.68(18) . . ?
C12 C13 C25 107.41(18) . . ?
C19 C14 C15 118.7(2) . . ?
C19 C14 C13 118.46(18) . . ?
C15 C14 C13 122.86(19) . . ?
C16 C15 C14 122.0(2) . . ?
C15 C16 C17 118.4(2) . . ?
C15 C16 C26 121.2(2) . . ?
C17 C16 C26 120.3(2) . . ?
C18 C17 C16 120.9(2) . . ?
C17 C18 C19 119.9(2) . . ?
C17 C18 N27 119.95(19) . . ?
C19 C18 N27 120.14(18) . . ?
O20 C19 C14 123.91(19) . . ?
O20 C19 C18 115.91(18) . . ?
C14 C19 C18 120.18(19) . . ?
C19 O20 C21 117.53(16) . . ?
O20 C21 O22 108.44(17) . . ?
O20 C21 C25 111.56(17) . . ?
O22 C21 C25 112.67(18) . . ?
C23 O22 C21 119.22(17) . . ?
O22 C23 C12 123.95(19) . . ?
O22 C23 C8 116.27(18) . . ?
C12 C23 C8 119.79(19) . . ?
C21 C25 C13 106.94(17) . . ?
N27 C27 C28 116.5(2) . . ?
C27 N27 C18 118.54(18) . . ?
C27 N27 Fe1 115.32(15) . 3_666 ?
C18 N27 Fe1 125.62(14) . 3_666 ?
N29 C28 C33 122.7(2) . . ?
N29 C28 C27 113.05(19) . . ?
C33 C28 C27 124.2(2) . . ?
C30 N29 C28 117.3(2) . . ?
C30 N29 Fe1 128.86(17) . 3_666 ?
C28 N29 Fe1 113.67(15) . 3_666 ?
N29 C30 C31 123.0(2) . . ?
C30 C31 C32 119.4(2) . . ?
C31 C32 C33 118.4(2) . . ?
C28 C33 C32 119.1(2) . . ?
C35 N34 Fe1 176.0(2) . . ?
N34 C35 C36 178.9(3) . . ?
C38 N37 Fe1 171.5(2) . . ?
N37 C38 C39 178.9(3) . . ?
O41 S40 O43 114.41(16) . . ?
O41 S40 O42 113.86(15) . . ?
O43 S40 O42 115.89(18) . . ?
O41 S40 C40 103.46(16) . . ?
O43 S40 C40 104.68(16) . . ?
O42 S40 C40 102.36(15) . . ?
F42 C40 F43 108.3(3) . . ?
F42 C40 F41 108.4(3) . . ?
F43 C40 F41 106.4(3) . . ?
F42 C40 S40 111.6(2) . . ?
F43 C40 S40 111.1(2) . . ?
F41 C40 S40 110.8(3) . . ?
O41' S40' O42' 115.7(13) . . ?
O41' S40' O43' 114.8(13) . . ?
O42' S40' O43' 113.2(13) . . ?
O41' S40' C40' 104.3(12) . . ?
O42' S40' C40' 103.6(11) . . ?
O43' S40' C40' 103.3(12) . . ?
F43' C40' F41' 108.0(15) . . ?
F43' C40' F42' 106.5(14) . . ?
F41' C40' F42' 107.6(14) . . ?
F43' C40' S40' 111.0(13) . . ?
F41' C40' S40' 112.0(13) . . ?
F42' C40' S40' 111.5(13) . . ?
O52 S50 O51 116.6(4) . . ?
O52 S50 O53 113.6(5) . . ?
O51 S50 O53 109.0(4) . . ?
O52 S50 C50 111.4(5) . . ?
O51 S50 C50 101.6(3) . . ?
O53 S50 C50 103.1(4) . . ?
F52 C50 F51 101.2(7) . . ?
F52 C50 F53 98.1(6) . . ?
F51 C50 F53 99.8(7) . . ?
F52 C50 S50 121.4(7) . . ?
F51 C50 S50 116.1(6) . . ?
F53 C50 S50 116.6(6) . . ?
O51' S50' O53' 117.4(8) . . ?
O51' S50' O52' 115.0(8) . . ?
O53' S50' O52' 110.9(7) . . ?
O51' S50' C50' 110.8(7) . . ?
O53' S50' C50' 103.2(7) . . ?
O52' S50' C50' 96.8(7) . . ?
F51' C50' F52' 104.2(9) . . ?
F51' C50' F53' 104.0(8) . . ?
F52' C50' F53' 105.1(10) . . ?
F51' C50' S50' 118.6(8) . . ?
F52' C50' S50' 111.3(9) . . ?
F53' C50' S50' 112.5(8) . . ?
C63 O60 C61 111.9(8) . . ?
O60 C61 C62 109.1(9) . . ?
C64 C63 O60 121.1(11) . . ?
N70 C71 C72 170.4(19) . . ?
N70' C71' C72' 169.2(19) . . ?

_diffrn_measured_fraction_theta_max 0.914
_diffrn_reflns_theta_full        31.50
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         1.076
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.086
####################################################################### 
# 
# 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_16
_database_code_depnum_ccdc_archive 'CCDC 1437225'
_audit_update_record             
;
2015-11-16 deposited with the CCDC.
2016-01-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C80.83 H65.33 F6 Fe2 N10 O10.83 S2, 2(C F3 O3 S), (C2 H3 N)'
_chemical_formula_sum            'C84.83 H68.33 F12 Fe2 N11 O16.83 S4'
_chemical_formula_weight         1979.11

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'
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.0865(3)
_cell_length_b                   24.7981(6)
_cell_length_c                   24.8927(6)
_cell_angle_alpha                114.155(2)
_cell_angle_beta                 98.1770(18)
_cell_angle_gamma                104.8208(19)
_cell_volume                     6840.8(3)
_cell_formula_units_Z            3
_cell_measurement_temperature    173
_cell_measurement_reflns_used    18616
_cell_measurement_theta_min      2.9858
_cell_measurement_theta_max      29.5771

_exptl_crystal_description       blocks
_exptl_crystal_colour            Brown
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3039
_exptl_absorpt_coefficient_mu    0.505
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET) 
(compiled Aug  3 2011,13:03:54) 
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_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OD Xcalibur 3'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 15.9825
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            59011
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0533
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.99
_diffrn_reflns_theta_max         29.64
_reflns_number_total             31759
_reflns_number_gt                22109
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          SQUEEZE

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1302P)²+2.1591P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         31759
_refine_ls_number_parameters     1909
_refine_ls_number_restraints     703
_refine_ls_R_factor_all          0.1010
_refine_ls_R_factor_gt           0.0721
_refine_ls_wR_factor_ref         0.2318
_refine_ls_wR_factor_gt          0.2104
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_restrained_S_all      1.155
_refine_ls_shift/su_max          0.004
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1A Fe 0.62027(4) 0.38278(2) 0.32528(2) 0.03261(13) Uani 1 1 d . . .
N1A N 0.5882(2) 0.31579(14) 0.36378(14) 0.0343(6) Uani 1 1 d . A .
C2A C 0.5215(3) 0.25377(17) 0.33563(19) 0.0379(8) Uani 1 1 d . . .
C3A C 0.4835(4) 0.2201(2) 0.2708(2) 0.0548(11) Uani 1 1 d . A .
H3AA H 0.5083 0.2397 0.2470 0.066 Uiso 1 1 calc R . .
C4A C 0.4115(4) 0.1600(2) 0.2428(2) 0.0641(13) Uani 1 1 d . . .
H4AA H 0.3854 0.1379 0.1993 0.077 Uiso 1 1 calc R A .
C5A C 0.3746(4) 0.1296(2) 0.2775(3) 0.0660(14) Uani 1 1 d . A .
H5AA H 0.3235 0.0876 0.2573 0.079 Uiso 1 1 calc R . .
C6A C 0.4121(4) 0.1602(2) 0.3394(2) 0.0547(11) Uani 1 1 d . . .
H6AA H 0.3874 0.1395 0.3624 0.066 Uiso 1 1 calc R A .
C7A C 0.4880(3) 0.22294(18) 0.3703(2) 0.0410(9) Uani 1 1 d . A .
C8A C 0.5307(3) 0.2557(2) 0.4343(2) 0.0437(9) Uani 1 1 d . . .
H8AA H 0.5102 0.2358 0.4585 0.052 Uiso 1 1 calc R A .
C9A C 0.6022(3) 0.3164(2) 0.46155(19) 0.0398(8) Uani 1 1 d . A .
H9AA H 0.6351 0.3387 0.5046 0.048 Uiso 1 1 calc R . .
C10A C 0.6256(3) 0.34515(17) 0.42437(17) 0.0328(7) Uani 1 1 d . . .
C11A C 0.6924(3) 0.41274(17) 0.45390(17) 0.0318(7) Uani 1 1 d . A .
H11A H 0.7220 0.4354 0.4972 0.038 Uiso 1 1 calc R . .
N11A N 0.7106(2) 0.44083(14) 0.42175(14) 0.0320(6) Uani 1 1 d . A .
C12A C 0.7763(3) 0.50714(17) 0.45319(16) 0.0320(7) Uani 1 1 d . . .
C13A C 0.8888(3) 0.52678(17) 0.46154(17) 0.0338(7) Uani 1 1 d . A .
H13A H 0.9235 0.4966 0.4462 0.041 Uiso 1 1 calc R . .
C14A C 0.9517(3) 0.59122(18) 0.49253(17) 0.0355(8) Uani 1 1 d . . .
C15A C 0.8982(3) 0.63444(17) 0.51254(17) 0.0337(7) Uani 1 1 d . A .
H15A H 0.9404 0.6782 0.5334 0.040 Uiso 1 1 calc R . .
C16A C 0.7852(3) 0.61544(16) 0.50286(16) 0.0311(7) Uani 1 1 d . . .
C17A C 0.7244(3) 0.66162(17) 0.52265(17) 0.0327(7) Uani 1 1 d . A .
H17A H 0.7618 0.7002 0.5193 0.039 Uiso 1 1 calc R . .
C18A C 0.7176(3) 0.67947(17) 0.58699(17) 0.0347(8) Uani 1 1 d . . .
C19A C 0.7906(3) 0.73359(18) 0.63806(19) 0.0415(9) Uani 1 1 d . A .
H19A H 0.8475 0.7617 0.6325 0.050 Uiso 1 1 calc R . .
C20A C 0.7828(3) 0.7476(2) 0.6967(2) 0.0499(10) Uani 1 1 d . . .
C21A C 0.7011(3) 0.7048(2) 0.70390(19) 0.0497(10) Uani 1 1 d . A .
H21A H 0.6966 0.7130 0.7441 0.060 Uiso 1 1 calc R . .
C22A C 0.6262(3) 0.65069(19) 0.65425(18) 0.0391(8) Uani 1 1 d . . .
C23A C 0.6341(3) 0.63790(18) 0.59535(17) 0.0353(8) Uani 1 1 d . A .
O24A O 0.55705(19) 0.58422(12) 0.54784(12) 0.0381(6) Uani 1 1 d . . .
C25A C 0.5572(3) 0.57114(18) 0.48640(17) 0.0362(8) Uani 1 1 d . A .
H25A H 0.4788 0.5505 0.4607 0.043 Uiso 1 1 calc R . .
O26A O 0.61208(18) 0.52680(12) 0.46401(12) 0.0365(6) Uani 1 1 d . . .
C27A C 0.7239(3) 0.55117(16) 0.47384(16) 0.0305(7) Uani 1 1 d . A .
C28A C 1.0749(3) 0.6137(2) 0.5034(2) 0.0489(10) Uani 1 1 d . A .
H28A H 1.0933 0.5881 0.4668 0.073 Uiso 1 1 calc R . .
H28B H 1.1100 0.6096 0.5384 0.073 Uiso 1 1 calc R . .
H28C H 1.1014 0.6580 0.5123 0.073 Uiso 1 1 calc R . .
C29A C 0.6063(3) 0.62826(19) 0.47939(18) 0.0391(8) Uani 1 1 d . . .
H29A H 0.5628 0.6565 0.4907 0.047 Uiso 1 1 calc R A .
H29B H 0.6076 0.6162 0.4364 0.047 Uiso 1 1 calc R . .
C30A C 0.8621(4) 0.8081(3) 0.7517(2) 0.0693(15) Uani 1 1 d . A .
H30A H 0.9371 0.8072 0.7558 0.104 Uiso 1 1 calc R . .
H30B H 0.8412 0.8116 0.7890 0.104 Uiso 1 1 calc R . .
H30C H 0.8588 0.8444 0.7458 0.104 Uiso 1 1 calc R . .
N31A N 0.5397(2) 0.60941(15) 0.66401(14) 0.0367(7) Uani 1 1 d . . .
C31A C 0.5574(3) 0.5646(2) 0.67034(19) 0.0432(9) Uani 1 1 d . . .
H31B H 0.6240 0.5571 0.6656 0.052 Uiso 1 1 calc R A .
C32A C 0.4761(3) 0.52378(19) 0.68503(19) 0.0409(9) Uani 1 1 d . A .
N33A N 0.3801(2) 0.53290(14) 0.68542(13) 0.0326(6) Uani 1 1 d . . .
C34A C 0.3040(3) 0.49778(16) 0.70188(16) 0.0326(7) Uani 1 1 d . A .
C35A C 0.2008(3) 0.50442(18) 0.70019(18) 0.0405(8) Uani 1 1 d . . .
H35A H 0.1832 0.5325 0.6866 0.049 Uiso 1 1 calc R A .
C36A C 0.1250(3) 0.47091(19) 0.7179(2) 0.0480(10) Uani 1 1 d . A .
H36A H 0.0547 0.4752 0.7159 0.058 Uiso 1 1 calc R . .
C37A C 0.1509(4) 0.43016(19) 0.73893(19) 0.0526(11) Uani 1 1 d . . .
H37A H 0.0985 0.4080 0.7522 0.063 Uiso 1 1 calc R A .
C38A C 0.2478(4) 0.42207(18) 0.74057(18) 0.0483(10) Uani 1 1 d . A .
H38A H 0.2630 0.3938 0.7545 0.058 Uiso 1 1 calc R . .
C39A C 0.3291(3) 0.45507(17) 0.72172(17) 0.0398(8) Uani 1 1 d . . .
C40A C 0.4307(4) 0.44666(19) 0.7196(2) 0.0500(10) Uani 1 1 d . A .
H40A H 0.4491 0.4180 0.7319 0.060 Uiso 1 1 calc R . .
C41A C 0.5034(4) 0.4795(2) 0.7000(2) 0.0509(10) Uani 1 1 d . . .
H41A H 0.5708 0.4725 0.6966 0.061 Uiso 1 1 calc R A .
O45A O 0.7668(6) 0.3645(3) 0.3089(4) 0.069(2) Uani 0.6250(1) 1 d PU A 1
C45A C 0.8389(6) 0.3490(3) 0.3180(4) 0.0490(16) Uani 0.6250(1) 1 d PU A 1
H45A H 0.8479 0.3425 0.3532 0.059 Uiso 0.6250(1) 1 calc PR A 1
N46A N 0.9068(8) 0.3394(5) 0.2898(5) 0.097(3) Uani 0.6250(1) 1 d P A 1
C47A C 0.9025(15) 0.3413(10) 0.2318(8) 0.143(6) Uani 0.6250(1) 1 d PU A 1
H47A H 0.8543 0.3643 0.2265 0.214 Uiso 0.6250(1) 1 calc PR A 1
H47B H 0.8734 0.2982 0.1979 0.214 Uiso 0.6250(1) 1 calc PR A 1
H47C H 0.9767 0.3627 0.2318 0.214 Uiso 0.6250(1) 1 calc PR A 1
C48A C 0.9817(13) 0.3268(7) 0.3207(8) 0.148(6) Uani 0.6250(1) 1 d PU A 1
H48A H 1.0538 0.3597 0.3341 0.223 Uiso 0.6250(1) 1 calc PR A 1
H48B H 0.9855 0.2859 0.2940 0.223 Uiso 0.6250(1) 1 calc PR A 1
H48C H 0.9605 0.3258 0.3565 0.223 Uiso 0.6250(1) 1 calc PR A 1
N45' N 0.7407(11) 0.3532(7) 0.2893(6) 0.036(3) Uiso 0.3750(1) 1 d PU A 2
C46' C 0.7909(14) 0.3307(8) 0.2663(8) 0.077(4) Uiso 0.3750(1) 1 d PU A 2
C47' C 0.840(3) 0.2840(16) 0.2201(16) 0.163(11) Uiso 0.3750(1) 1 d P A 2
H47D H 0.7856 0.2413 0.1983 0.244 Uiso 0.3750(1) 1 calc PR A 2
H47E H 0.9069 0.2836 0.2435 0.244 Uiso 0.3750(1) 1 calc PR A 2
H47F H 0.8589 0.2986 0.1905 0.244 Uiso 0.3750(1) 1 calc PR A 2
S50A S 0.5454(2) 0.31310(12) 0.16859(8) 0.0523(6) Uani 0.632(5) 1 d PDU A 1
O51A O 0.5541(6) 0.3261(3) 0.2305(3) 0.0539(17) Uani 0.632(5) 1 d PDU A 1
O52A O 0.6087(7) 0.3627(4) 0.1614(4) 0.116(3) Uani 0.632(5) 1 d PDU A 1
O53A O 0.5508(9) 0.2563(4) 0.1333(4) 0.147(4) Uani 0.632(5) 1 d PDU A 1
C50A C 0.4112(11) 0.3140(6) 0.1450(6) 0.138(5) Uani 0.632(5) 1 d PDU A 1
F51A F 0.3819(8) 0.3126(6) 0.0952(4) 0.190(4) Uani 0.632(5) 1 d PDU A 1
F52A F 0.3303(6) 0.2723(5) 0.1437(4) 0.161(4) Uani 0.632(5) 1 d PDU A 1
F53A F 0.4021(9) 0.3677(5) 0.1848(5) 0.201(5) Uani 0.632(5) 1 d PDU A 1
S50' S 0.5113(5) 0.3268(2) 0.1707(2) 0.0720(16) Uiso 0.368(5) 1 d PDU A 2
O51' O 0.5235(8) 0.3293(5) 0.2273(4) 0.031(2) Uiso 0.368(5) 1 d PDU A 2
O52' O 0.4610(18) 0.3682(9) 0.1635(10) 0.227(10) Uiso 0.368(5) 1 d PDU A 2
O53' O 0.6027(11) 0.3311(8) 0.1490(8) 0.126(6) Uiso 0.368(5) 1 d PDU A 2
C50' C 0.4148(10) 0.2515(6) 0.1200(5) 0.066(4) Uiso 0.368(5) 1 d PD A 2
F51' F 0.3779(8) 0.2381(5) 0.0658(4) 0.104(4) Uiso 0.368(5) 1 d PD A 2
F52' F 0.4690(14) 0.2098(7) 0.1112(8) 0.217(9) Uiso 0.368(5) 1 d PD A 2
F53' F 0.3485(8) 0.2227(5) 0.1386(5) 0.097(3) Uiso 0.368(5) 1 d PD A 2
Fe1B Fe 0.76852(4) 0.06356(2) 0.39250(2) 0.02783(12) Uani 1 1 d . . .
N1B N 0.6877(2) -0.03793(13) 0.32746(13) 0.0296(6) Uani 1 1 d . B .
C2B C 0.6431(3) -0.06659(17) 0.26527(16) 0.0342(7) Uani 1 1 d . . .
C3B C 0.6664(4) -0.0313(2) 0.23318(19) 0.0511(10) Uani 1 1 d . B .
H3BA H 0.7141 0.0114 0.2545 0.061 Uiso 1 1 calc R . .
C4B C 0.6196(5) -0.0591(2) 0.1711(2) 0.0650(13) Uani 1 1 d . . .
H4BA H 0.6377 -0.0358 0.1495 0.078 Uiso 1 1 calc R B .
C5B C 0.5454(5) -0.1218(2) 0.1388(2) 0.0677(14) Uani 1 1 d . B .
H5BA H 0.5104 -0.1395 0.0962 0.081 Uiso 1 1 calc R . .
C6B C 0.5241(4) -0.1566(2) 0.1683(2) 0.0594(12) Uani 1 1 d . . .
H6BA H 0.4760 -0.1993 0.1459 0.071 Uiso 1 1 calc R B .
C7B C 0.5722(3) -0.13075(17) 0.23247(17) 0.0379(8) Uani 1 1 d . B .
C8B C 0.5536(3) -0.16540(17) 0.26480(18) 0.0391(8) Uani 1 1 d . . .
H8BA H 0.5072 -0.2084 0.2440 0.047 Uiso 1 1 calc R B .
C9B C 0.6028(3) -0.13676(16) 0.32664(17) 0.0334(7) Uani 1 1 d . B .
H9BA H 0.5936 -0.1601 0.3489 0.040 Uiso 1 1 calc R . .
C10B C 0.6667(2) -0.07261(14) 0.35642(15) 0.0253(6) Uani 1 1 d . . .
C11B C 0.7136(2) -0.04020(15) 0.42358(15) 0.0262(6) Uani 1 1 d . B .
H11B H 0.7036 -0.0634 0.4459 0.031 Uiso 1 1 calc R . .
N11B N 0.7674(2) 0.01884(12) 0.45177(12) 0.0251(5) Uani 1 1 d . B .
C12B C 0.8153(2) 0.04768(14) 0.51678(15) 0.0262(6) Uani 1 1 d . . .
C13B C 0.9249(2) 0.05866(15) 0.54013(15) 0.0280(7) Uani 1 1 d . B .
H13B H 0.9683 0.0469 0.5128 0.034 Uiso 1 1 calc R . .
C14B C 0.9732(2) 0.08695(15) 0.60354(16) 0.0295(7) Uani 1 1 d . . .
C15B C 0.9097(2) 0.10634(15) 0.64276(15) 0.0288(7) Uani 1 1 d . B .
H15B H 0.9421 0.1263 0.6858 0.035 Uiso 1 1 calc R . .
C16B C 0.7994(2) 0.09708(15) 0.62026(15) 0.0275(7) Uani 1 1 d . . .
C17B C 0.7295(2) 0.12165(15) 0.66225(15) 0.0285(7) Uani 1 1 d . B .
H17B H 0.7775 0.1609 0.7002 0.034 Uiso 1 1 calc R . .
C18B C 0.6660(2) 0.07387(15) 0.67958(14) 0.0269(7) Uani 1 1 d . . .
C19B C 0.6969(3) 0.07620(17) 0.73661(16) 0.0332(7) Uani 1 1 d . B .
H19B H 0.7641 0.1071 0.7656 0.040 Uiso 1 1 calc R . .
C20B C 0.6310(3) 0.03411(18) 0.75189(16) 0.0368(8) Uani 1 1 d . . .
C21B C 0.5346(3) -0.01163(17) 0.70883(17) 0.0346(8) Uani 1 1 d . B .
H21B H 0.4897 -0.0410 0.7187 0.042 Uiso 1 1 calc R . .
C22B C 0.5024(2) -0.01527(15) 0.65143(15) 0.0284(7) Uani 1 1 d . . .
C23B C 0.5676(2) 0.02847(15) 0.63724(14) 0.0270(7) Uani 1 1 d . B .
O24B O 0.52724(17) 0.02545(11) 0.58135(11) 0.0333(5) Uani 1 1 d . . .
C25B C 0.5783(2) 0.07606(16) 0.56943(16) 0.0286(7) Uani 1 1 d . B .
H25B H 0.5189 0.0842 0.5472 0.034 Uiso 1 1 calc R . .
O26B O 0.64479(16) 0.05653(11) 0.52987(10) 0.0292(5) Uani 1 1 d . . .
C27B C 0.7521(2) 0.06706(15) 0.55701(15) 0.0259(6) Uani 1 1 d . B .
C28B C 1.0919(3) 0.09556(18) 0.62778(18) 0.0369(8) Uani 1 1 d . B .
H28D H 1.1154 0.1208 0.6725 0.055 Uiso 1 1 calc R . .
H28E H 1.1382 0.1172 0.6099 0.055 Uiso 1 1 calc R . .
H28F H 1.0991 0.0542 0.6166 0.055 Uiso 1 1 calc R . .
C29B C 0.6449(3) 0.13648(16) 0.62711(16) 0.0317(7) Uani 1 1 d . . .
H29C H 0.5964 0.1518 0.6523 0.038 Uiso 1 1 calc R B .
H29D H 0.6822 0.1694 0.6167 0.038 Uiso 1 1 calc R . .
C30B C 0.6635(4) 0.0394(2) 0.8151(2) 0.0536(11) Uani 1 1 d . B .
H30D H 0.7389 0.0394 0.8241 0.080 Uiso 1 1 calc R . .
H30E H 0.6132 0.0035 0.8165 0.080 Uiso 1 1 calc R . .
H30F H 0.6596 0.0787 0.8456 0.080 Uiso 1 1 calc R . .
N31B N 0.4009(2) -0.06267(13) 0.60832(13) 0.0285(6) Uani 1 1 d . . .
C31B C 0.4039(3) -0.10777(16) 0.56101(16) 0.0302(7) Uani 1 1 d . . .
H31A H 0.4727 -0.1083 0.5532 0.036 Uiso 1 1 calc R B .
C32B C 0.3020(3) -0.15940(15) 0.51795(16) 0.0296(7) Uani 1 1 d . B .
N33B N 0.2072(2) -0.15239(12) 0.52651(12) 0.0278(6) Uani 1 1 d . . .
C34B C 0.1113(3) -0.20167(15) 0.48939(16) 0.0296(7) Uani 1 1 d . B .
C35B C 0.0098(3) -0.19480(17) 0.49592(17) 0.0348(8) Uani 1 1 d . . .
H35B H 0.0073 -0.1557 0.5243 0.042 Uiso 1 1 calc R B .
C36B C -0.0866(3) -0.24555(19) 0.46054(18) 0.0411(9) Uani 1 1 d . B .
H36B H -0.1553 -0.2409 0.4648 0.049 Uiso 1 1 calc R . .
C37B C -0.0846(3) -0.30365(18) 0.41852(18) 0.0430(9) Uani 1 1 d . . .
H37B H -0.1516 -0.3382 0.3955 0.052 Uiso 1 1 calc R B .
C38B C 0.0123(3) -0.31078(18) 0.41055(18) 0.0425(9) Uani 1 1 d . B .
H38B H 0.0126 -0.3502 0.3815 0.051 Uiso 1 1 calc R . .
C39B C 0.1134(3) -0.25988(16) 0.44520(17) 0.0350(8) Uani 1 1 d . . .
C40B C 0.2144(3) -0.26471(18) 0.43710(18) 0.0418(9) Uani 1 1 d . B .
H40B H 0.2174 -0.3029 0.4073 0.050 Uiso 1 1 calc R . .
C41B C 0.3097(3) -0.21404(17) 0.47232(18) 0.0385(8) Uani 1 1 d . . .
H41B H 0.3789 -0.2159 0.4660 0.046 Uiso 1 1 calc R B .
O45B O 0.9273(7) 0.0573(4) 0.3872(5) 0.0314(15) Uani 0.6250(1) 1 d PU B 1
C45B C 0.9640(6) 0.0491(4) 0.3425(3) 0.0483(16) Uani 0.6250(1) 1 d PU B 1
H45B H 0.9171 0.0412 0.3053 0.058 Uiso 0.6250(1) 1 calc PR B 1
N46B N 1.0645(6) 0.0510(4) 0.3449(4) 0.067(2) Uani 0.6250(1) 1 d PU B 1
C47B C 1.1417(6) 0.0630(4) 0.4016(5) 0.061(2) Uani 0.6250(1) 1 d PU B 1
H47G H 1.1995 0.1043 0.4185 0.091 Uiso 0.6250(1) 1 calc PR B 1
H47H H 1.1752 0.0303 0.3919 0.091 Uiso 0.6250(1) 1 calc PR B 1
H47I H 1.1015 0.0622 0.4318 0.091 Uiso 0.6250(1) 1 calc PR B 1
C48B C 1.1133(10) 0.0437(9) 0.2966(6) 0.140(7) Uani 0.6250(1) 1 d P B 1
H48D H 1.0576 0.0329 0.2596 0.210 Uiso 0.6250(1) 1 calc PR B 1
H48E H 1.1439 0.0099 0.2887 0.210 Uiso 0.6250(1) 1 calc PR B 1
H48F H 1.1724 0.0832 0.3081 0.210 Uiso 0.6250(1) 1 calc PR B 1
N45" N 0.920(2) 0.0627(13) 0.3789(12) 0.045(5) Uiso 0.3750(1) 1 d PU B 2
C46" C 1.0103(15) 0.0572(8) 0.3707(8) 0.068(4) Uiso 0.3750(1) 1 d PU B 2
C47" C 1.112(2) 0.0558(13) 0.3607(13) 0.095(6) Uiso 0.3750(1) 1 d PU B 2
H47J H 1.1015 0.0296 0.3169 0.142 Uiso 0.3750(1) 1 calc PR B 2
H47K H 1.1443 0.0381 0.3844 0.142 Uiso 0.3750(1) 1 calc PR B 2
H47L H 1.1608 0.0987 0.3736 0.142 Uiso 0.3750(1) 1 calc PR B 2
S50B S 0.8058(3) 0.17098(10) 0.33971(12) 0.0784(10) Uani 0.667(5) 1 d PDU B 1
O51B O 0.7824(9) 0.1111(4) 0.3396(6) 0.052(3) Uani 0.667(5) 1 d PDU B 1
O52B O 0.7478(9) 0.2107(5) 0.3741(4) 0.169(5) Uani 0.667(5) 1 d PD B 1
O53B O 0.9261(6) 0.2014(4) 0.3580(5) 0.157(4) Uani 0.667(5) 1 d PDU B 1
C50B C 0.7474(9) 0.1508(5) 0.2607(5) 0.130(5) Uani 0.667(5) 1 d PDU B 1
F51B F 0.7475(8) 0.2013(3) 0.2559(4) 0.147(3) Uani 0.667(5) 1 d PDU B 1
F52B F 0.8037(9) 0.1193(5) 0.2298(4) 0.171(4) Uani 0.667(5) 1 d PDU B 1
F53B F 0.6427(6) 0.1162(4) 0.2435(4) 0.150(3) Uani 0.667(5) 1 d PDU B 1
S50" S 0.8520(3) 0.15535(18) 0.32754(15) 0.0401(10) Uiso 0.333(5) 1 d PDU B 2
O51" O 0.7780(16) 0.1088(9) 0.3363(11) 0.050(7) Uiso 0.333(5) 1 d PDU B 2
O52" O 0.8839(17) 0.2198(7) 0.3755(7) 0.149(7) Uiso 0.333(5) 1 d PDU B 2
O53" O 0.9160(14) 0.1369(10) 0.2884(9) 0.178(9) Uiso 0.333(5) 1 d PD B 2
C50" C 0.7456(14) 0.1626(8) 0.2686(8) 0.150(9) Uiso 0.333(5) 1 d PDU B 2
F51" F 0.8169(16) 0.1929(10) 0.2485(9) 0.190(7) Uiso 0.333(5) 1 d PDU B 2
F52" F 0.6923(15) 0.1055(8) 0.2284(7) 0.163(6) Uiso 0.333(5) 1 d PDU B 2
F53" F 0.6986(14) 0.1941(9) 0.3026(9) 0.185(6) Uiso 0.333(5) 1 d PDU B 2
Fe1C Fe 0.86387(4) 0.67686(2) 0.06055(2) 0.02897(13) Uani 1 1 d . . .
N1C N 0.8416(2) 0.64602(14) -0.03835(13) 0.0312(6) Uani 1 1 d . C .
C2C C 0.8720(3) 0.68043(19) -0.06863(17) 0.0397(8) Uani 1 1 d . . .
C3C C 0.9268(4) 0.7465(2) -0.0348(2) 0.0588(12) Uani 1 1 d . C .
H3CA H 0.9410 0.7673 0.0085 0.071 Uiso 1 1 calc R . .
C4C C 0.9591(5) 0.7801(3) -0.0653(3) 0.0795(17) Uani 1 1 d . . .
H4CA H 0.9954 0.8245 -0.0427 0.095 Uiso 1 1 calc R C .
C5C C 0.9396(6) 0.7503(3) -0.1293(3) 0.090(2) Uani 1 1 d . C .
H5CA H 0.9657 0.7742 -0.1492 0.108 Uiso 1 1 calc R . .
C6C C 0.8836(5) 0.6876(3) -0.1625(3) 0.0783(16) Uani 1 1 d . . .
H6CA H 0.8676 0.6681 -0.2059 0.094 Uiso 1 1 calc R C .
C7C C 0.8489(4) 0.6508(2) -0.13353(19) 0.0491(10) Uani 1 1 d . C .
C8C C 0.7934(4) 0.5858(2) -0.16611(18) 0.0517(11) Uani 1 1 d . . .
H8CA H 0.7747 0.5651 -0.2096 0.062 Uiso 1 1 calc R C .
C9C C 0.7662(3) 0.55189(19) -0.13555(16) 0.0398(8) Uani 1 1 d . C .
H9CA H 0.7295 0.5075 -0.1574 0.048 Uiso 1 1 calc R . .
C10C C 0.7931(3) 0.58372(16) -0.07140(15) 0.0303(7) Uani 1 1 d . . .
C11C C 0.7652(2) 0.54815(16) -0.03778(15) 0.0300(7) Uani 1 1 d . C .
H11C H 0.7335 0.5035 -0.0595 0.036 Uiso 1 1 calc R . .
N11C N 0.7828(2) 0.57611(13) 0.01987(13) 0.0282(6) Uani 1 1 d . C .
C12C C 0.7495(2) 0.53862(15) 0.05039(15) 0.0274(7) Uani 1 1 d . . .
C13C C 0.6489(3) 0.53065(16) 0.06307(15) 0.0307(7) Uani 1 1 d . C .
H13C H 0.6011 0.5494 0.0513 0.037 Uiso 1 1 calc R . .
C14C C 0.6174(2) 0.49511(16) 0.09302(16) 0.0315(7) Uani 1 1 d . . .
C15C C 0.6889(3) 0.46877(16) 0.11057(15) 0.0299(7) Uani 1 1 d . C .
H15C H 0.6680 0.4449 0.1314 0.036 Uiso 1 1 calc R . .
C16C C 0.7904(3) 0.47645(15) 0.09835(15) 0.0272(7) Uani 1 1 d . . .
C17C C 0.8716(3) 0.44945(16) 0.11764(15) 0.0302(7) Uani 1 1 d . C .
H17C H 0.8623 0.4466 0.1557 0.036 Uiso 1 1 calc R . .
C18C C 0.8591(3) 0.38545(17) 0.06800(16) 0.0308(7) Uani 1 1 d . . .
C19C C 0.7961(3) 0.32957(18) 0.06462(18) 0.0385(8) Uani 1 1 d . C .
H19C H 0.7578 0.3310 0.0946 0.046 Uiso 1 1 calc R . .
C20C C 0.7872(3) 0.27095(19) 0.0184(2) 0.0459(9) Uani 1 1 d . . .
C21C C 0.8425(3) 0.26986(19) -0.02584(19) 0.0433(9) Uani 1 1 d . C .
H21C H 0.8361 0.2307 -0.0584 0.052 Uiso 1 1 calc R . .
C22C C 0.9070(3) 0.32597(17) -0.02246(15) 0.0309(7) Uani 1 1 d . . .
C23C C 0.9151(2) 0.38345(16) 0.02389(16) 0.0288(7) Uani 1 1 d . C .
O24C O 0.97968(19) 0.43625(11) 0.02340(11) 0.0340(5) Uani 1 1 d . . .
C25C C 0.9951(3) 0.49674(16) 0.07181(16) 0.0320(7) Uani 1 1 d . C .
H25C H 1.0707 0.5254 0.0792 0.038 Uiso 1 1 calc R . .
O26C O 0.91861(18) 0.52139(12) 0.05278(12) 0.0355(6) Uani 1 1 d . . .
C27C C 0.8202(2) 0.51115(16) 0.06721(15) 0.0285(7) Uani 1 1 d . C .
C28C C 0.5068(3) 0.4856(2) 0.10673(19) 0.0436(9) Uani 1 1 d . C .
H28G H 0.5019 0.4638 0.1319 0.065 Uiso 1 1 calc R . .
H28H H 0.4477 0.4603 0.0682 0.065 Uiso 1 1 calc R . .
H28I H 0.4992 0.5267 0.1290 0.065 Uiso 1 1 calc R . .
C29C C 0.9876(3) 0.49483(18) 0.13072(17) 0.0365(8) Uani 1 1 d . . .
H29E H 0.9992 0.5374 0.1634 0.044 Uiso 1 1 calc R C .
H29F H 1.0442 0.4795 0.1441 0.044 Uiso 1 1 calc R . .
C30C C 0.7218(5) 0.2107(2) 0.0172(3) 0.0694(15) Uani 1 1 d . C .
H30G H 0.7677 0.2012 0.0444 0.104 Uiso 1 1 calc R . .
H30H H 0.6982 0.1761 -0.0247 0.104 Uiso 1 1 calc R . .
H30I H 0.6569 0.2156 0.0313 0.104 Uiso 1 1 calc R . .
N31C N 0.9674(2) 0.32313(13) -0.06724(13) 0.0310(6) Uani 1 1 d . . .
C31C C 0.9218(3) 0.32231(17) -0.11571(17) 0.0350(8) Uani 1 1 d . . .
H31C H 0.8524 0.3278 -0.1203 0.042 Uiso 1 1 calc R C .
C32C C 0.9754(3) 0.31284(16) -0.16563(16) 0.0311(7) Uani 1 1 d . C .
N33C N 1.0794(2) 0.31550(13) -0.15233(13) 0.0280(6) Uani 1 1 d . . .
C34C C 1.1261(3) 0.29920(15) -0.20010(15) 0.0291(7) Uani 1 1 d . C .
C35C C 1.2380(3) 0.30410(19) -0.18767(18) 0.0400(8) Uani 1 1 d . . .
H35C H 1.2809 0.3205 -0.1467 0.048 Uiso 1 1 calc R C .
C36C C 1.2842(3) 0.2849(2) -0.2355(2) 0.0472(10) Uani 1 1 d . C .
H36C H 1.3598 0.2894 -0.2271 0.057 Uiso 1 1 calc R . .
C37C C 1.2211(4) 0.2589(2) -0.2964(2) 0.0481(10) Uani 1 1 d . . .
H37C H 1.2535 0.2438 -0.3289 0.058 Uiso 1 1 calc R C .
C38C C 1.1146(3) 0.25508(18) -0.30961(17) 0.0411(9) Uani 1 1 d . C .
H38C H 1.0732 0.2379 -0.3511 0.049 Uiso 1 1 calc R . .
C39C C 1.0643(3) 0.27686(16) -0.26126(16) 0.0329(7) Uani 1 1 d . . .
C40C C 0.9572(3) 0.27757(18) -0.27181(17) 0.0394(8) Uani 1 1 d . C .
H40C H 0.9156 0.2650 -0.3121 0.047 Uiso 1 1 calc R . .
C41C C 0.9124(3) 0.29632(19) -0.22408(18) 0.0404(9) Uani 1 1 d . . .
H41C H 0.8402 0.2982 -0.2303 0.048 Uiso 1 1 calc R C .
N45C N 0.6956(3) 0.68076(16) 0.04505(16) 0.0462(8) Uani 1 1 d . C .
C46C C 0.6170(4) 0.6875(2) 0.0275(2) 0.0532(11) Uani 1 1 d . . .
C47C C 0.5112(5) 0.6916(4) 0.0054(3) 0.097(2) Uani 1 1 d . C .
H47M H 0.4932 0.6751 -0.0392 0.145 Uiso 1 1 calc R . .
H47N H 0.5157 0.7357 0.0247 0.145 Uiso 1 1 calc R . .
H47O H 0.4538 0.6667 0.0157 0.145 Uiso 1 1 calc R . .
S50C S 0.9788(3) 0.83358(12) 0.15028(11) 0.0416(6) Uani 0.747(11) 1 d PDU C 1
O51C O 0.9030(7) 0.7740(3) 0.0997(3) 0.0434(17) Uani 0.747(11) 1 d PDU C 1
O52C O 1.0481(6) 0.8726(4) 0.1323(4) 0.097(3) Uani 0.747(11) 1 d PDU C 1
O53C O 1.0311(5) 0.8274(3) 0.2013(2) 0.0616(15) Uani 0.747(11) 1 d PDU C 1
C50C C 0.8817(9) 0.8708(4) 0.1770(4) 0.099(3) Uani 0.747(11) 1 d PDU C 1
F51C F 0.9342(11) 0.9268(3) 0.2250(4) 0.184(4) Uani 0.747(11) 1 d PDU C 1
F52C F 0.8113(8) 0.8375(4) 0.1944(4) 0.132(3) Uani 0.747(11) 1 d PDU C 1
F53C F 0.8274(8) 0.8795(4) 0.1332(4) 0.142(3) Uani 0.747(11) 1 d PDU C 1
S50* S 0.9633(10) 0.8384(6) 0.1465(6) 0.075(4) Uiso 0.253(11) 1 d PDU C 2
O51* O 0.9222(19) 0.7735(8) 0.0998(10) 0.036(5) Uiso 0.253(11) 1 d PDU C 2
O52* O 1.0191(17) 0.8809(11) 0.1262(11) 0.086(7) Uiso 0.253(11) 1 d PDU C 2
O53* O 1.0124(16) 0.8485(11) 0.2060(8) 0.092(7) Uiso 0.253(11) 1 d PDU C 2
C50* C 0.8379(15) 0.8557(9) 0.1531(9) 0.134(9) Uiso 0.253(11) 1 d PDU C 2
F51* F 0.8619(16) 0.9141(7) 0.1962(10) 0.118(6) Uiso 0.253(11) 1 d PDU C 2
F52* F 0.7697(13) 0.8162(8) 0.1658(9) 0.103(7) Uiso 0.253(11) 1 d PDU C 2
F53* F 0.7854(15) 0.8495(11) 0.0994(10) 0.132(8) Uiso 0.253(11) 1 d PDU C 2
S60 S 0.34964(8) 0.63993(5) 0.17679(5) 0.0474(3) Uani 1 1 d . . .
O61 O 0.2439(3) 0.59185(16) 0.14443(18) 0.0749(11) Uani 1 1 d . . .
O62 O 0.4313(3) 0.6205(3) 0.2005(2) 0.0958(14) Uani 1 1 d . . .
O63 O 0.3469(3) 0.70051(16) 0.2100(2) 0.0903(14) Uani 1 1 d . . .
C60 C 0.3957(4) 0.6473(2) 0.1148(3) 0.0658(14) Uani 1 1 d . . .
F61 F 0.4966(2) 0.69125(15) 0.13290(16) 0.0789(9) Uani 1 1 d . . .
F62 F 0.3310(3) 0.6646(2) 0.0838(2) 0.1131(14) Uani 1 1 d . . .
F63 F 0.4068(3) 0.59438(17) 0.07345(18) 0.1032(12) Uani 1 1 d . . .
S70 S 0.63979(8) 0.80815(5) 0.46240(5) 0.0444(2) Uani 1 1 d . . .
O71 O 0.7238(3) 0.83111(16) 0.43867(16) 0.0605(8) Uani 1 1 d . . .
O72 O 0.6752(3) 0.7904(2) 0.5082(2) 0.0867(12) Uani 1 1 d . . .
O73 O 0.5671(3) 0.84224(16) 0.4735(2) 0.0854(13) Uani 1 1 d . . .
C70 C 0.5553(5) 0.7322(2) 0.3995(3) 0.0691(15) Uani 1 1 d . . .
F71 F 0.4713(3) 0.70273(13) 0.41380(15) 0.0742(8) Uani 1 1 d . . .
F72 F 0.5109(4) 0.73782(19) 0.35105(19) 0.1364(19) Uani 1 1 d U . .
F73 F 0.6123(4) 0.69465(16) 0.3817(2) 0.1151(16) Uani 1 1 d U . .
S80 S 0.1942(2) 0.50685(19) 0.35171(11) 0.0671(9) Uani 0.560(4) 1 d PDU D 2
O81 O 0.2907(9) 0.5504(7) 0.4010(4) 0.120(4) Uani 0.560(4) 1 d PDU D 2
O82 O 0.2050(6) 0.4487(4) 0.3084(3) 0.084(3) Uani 0.560(4) 1 d PD D 2
O83 O 0.0881(6) 0.4969(5) 0.3653(4) 0.121(3) Uani 0.560(4) 1 d PDU D 2
C80 C 0.1847(7) 0.5467(4) 0.3037(4) 0.080(3) Uani 0.560(4) 1 d PDU D 2
F81 F 0.1049(5) 0.5107(3) 0.2525(3) 0.102(2) Uani 0.560(4) 1 d PDU D 2
F82 F 0.1581(6) 0.5963(3) 0.3314(4) 0.141(4) Uani 0.560(4) 1 d PDU D 2
F83 F 0.2750(5) 0.5613(3) 0.2876(3) 0.103(2) Uani 0.560(4) 1 d PDU D 2
S80' S 0.2203(2) 0.53836(15) 0.35592(14) 0.0474(8) Uiso 0.440(4) 1 d PDU D 1
O81' O 0.3143(9) 0.5486(7) 0.4048(6) 0.089(4) Uiso 0.440(4) 1 d PDU D 1
O82' O 0.1616(8) 0.5786(4) 0.3760(5) 0.092(3) Uiso 0.440(4) 1 d PDU D 1
O83' O 0.2430(8) 0.5160(5) 0.2992(4) 0.087(3) Uiso 0.440(4) 1 d PDU D 1
C80' C 0.1245(8) 0.4646(5) 0.3505(4) 0.055(2) Uiso 0.440(4) 1 d PDU D 1
F81' F 0.0329(7) 0.4432(4) 0.3070(4) 0.111(3) Uiso 0.440(4) 1 d PDU D 1
F82' F 0.1632(7) 0.4179(4) 0.3335(4) 0.096(3) Uiso 0.440(4) 1 d PDU D 1
F83' F 0.1008(7) 0.4725(4) 0.4011(4) 0.108(3) Uiso 0.440(4) 1 d PDU D 1


_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
Fe1A N45' 2.068(16) . ?
Fe1A O51A 2.092(6) . ?
Fe1A O45A 2.136(8) . ?
Fe1A N11A 2.175(3) . ?
Fe1A N31A 2.195(3) 2_666 ?
Fe1A N33A 2.214(3) 2_666 ?
Fe1A N1A 2.217(3) . ?
Fe1A O51' 2.220(9) . ?
N1A C10A 1.324(5) . ?
N1A C2A 1.370(5) . ?
C2A C7A 1.414(5) . ?
C2A C3A 1.416(6) . ?
C3A C4A 1.358(6) . ?
C4A C5A 1.420(7) . ?
C5A C6A 1.352(7) . ?
C6A C7A 1.418(6) . ?
C7A C8A 1.400(6) . ?
C8A C9A 1.366(6) . ?
C9A C10A 1.402(5) . ?
C10A C11A 1.474(5) . ?
C11A N11A 1.268(4) . ?
N11A C12A 1.445(4) . ?
C12A C13A 1.381(5) . ?
C12A C27A 1.397(5) . ?
C13A C14A 1.401(5) . ?
C14A C15A 1.390(5) . ?
C14A C28A 1.509(5) . ?
C15A C16A 1.385(5) . ?
C16A C27A 1.394(5) . ?
C16A C17A 1.517(5) . ?
C17A C18A 1.500(5) . ?
C17A C29A 1.542(5) . ?
C18A C19A 1.390(5) . ?
C18A C23A 1.401(5) . ?
C19A C20A 1.382(6) . ?
C20A C21A 1.389(6) . ?
C20A C30A 1.523(6) . ?
C21A C22A 1.384(6) . ?
C22A C23A 1.393(5) . ?
C22A N31A 1.441(5) . ?
C23A O24A 1.368(4) . ?
O24A C25A 1.428(4) . ?
C25A O26A 1.433(4) . ?
C25A C29A 1.490(5) . ?
O26A C27A 1.376(4) . ?
N31A C31A 1.256(5) . ?
N31A Fe1A 2.195(3) 2_666 ?
C31A C32A 1.467(6) . ?
C32A N33A 1.333(5) . ?
C32A C41A 1.404(6) . ?
N33A C34A 1.372(4) . ?
N33A Fe1A 2.214(3) 2_666 ?
C34A C35A 1.398(5) . ?
C34A C39A 1.426(5) . ?
C35A C36A 1.368(5) . ?
C36A C37A 1.403(7) . ?
C37A C38A 1.331(7) . ?
C38A C39A 1.426(6) . ?
C39A C40A 1.403(6) . ?
C40A C41A 1.366(6) . ?
O45A C45A 1.134(11) . ?
C45A N46A 1.220(10) . ?
N46A C48A 1.336(14) . ?
N46A C47A 1.459(16) . ?
N45' C46' 1.05(2) . ?
C46' C47' 1.61(3) . ?
S50A O53A 1.347(7) . ?
S50A O52A 1.391(6) . ?
S50A O51A 1.420(5) . ?
S50A C50A 1.780(13) . ?
C50A F51A 1.228(11) . ?
C50A F52A 1.262(11) . ?
C50A F53A 1.342(12) . ?
S50' O51' 1.369(9) . ?
S50' O53' 1.379(11) . ?
S50' O52' 1.407(12) . ?
S50' C50' 1.756(13) . ?
C50' F51' 1.238(11) . ?
C50' F53' 1.243(11) . ?
C50' F52' 1.363(13) . ?
Fe1B N45" 2.06(3) . ?
Fe1B O51B 2.094(7) . ?
Fe1B O51" 2.118(15) . ?
Fe1B O45B 2.142(9) . ?
Fe1B N11B 2.178(3) . ?
Fe1B N33B 2.201(3) 2_656 ?
Fe1B N31B 2.208(3) 2_656 ?
Fe1B N1B 2.211(3) . ?
N1B C10B 1.333(4) . ?
N1B C2B 1.368(4) . ?
C2B C3B 1.414(6) . ?
C2B C7B 1.423(5) . ?
C3B C4B 1.372(6) . ?
C4B C5B 1.410(7) . ?
C5B C6B 1.349(7) . ?
C6B C7B 1.424(6) . ?
C7B C8B 1.400(6) . ?
C8B C9B 1.370(5) . ?
C9B C10B 1.399(4) . ?
C10B C11B 1.474(5) . ?
C11B N11B 1.274(4) . ?
N11B C12B 1.435(4) . ?
C12B C13B 1.379(4) . ?
C12B C27B 1.401(4) . ?
C13B C14B 1.402(5) . ?
C14B C15B 1.387(4) . ?
C14B C28B 1.511(4) . ?
C15B C16B 1.396(4) . ?
C16B C27B 1.394(5) . ?
C16B C17B 1.528(4) . ?
C17B C18B 1.516(5) . ?
C17B C29B 1.524(5) . ?
C18B C23B 1.392(4) . ?
C18B C19B 1.393(5) . ?
C19B C20B 1.391(5) . ?
C20B C21B 1.384(5) . ?
C20B C30B 1.512(5) . ?
C21B C22B 1.390(5) . ?
C22B C23B 1.398(5) . ?
C22B N31B 1.436(4) . ?
C23B O24B 1.380(4) . ?
O24B C25B 1.429(4) . ?
C25B O26B 1.425(4) . ?
C25B C29B 1.511(5) . ?
O26B C27B 1.377(4) . ?
N31B C31B 1.264(4) . ?
N31B Fe1B 2.208(3) 2_656 ?
C31B C32B 1.471(4) . ?
C32B N33B 1.331(4) . ?
C32B C41B 1.406(5) . ?
N33B C34B 1.372(4) . ?
N33B Fe1B 2.201(3) 2_656 ?
C34B C35B 1.406(5) . ?
C34B C39B 1.423(5) . ?
C35B C36B 1.384(5) . ?
C36B C37B 1.401(6) . ?
C37B C38B 1.356(6) . ?
C38B C39B 1.421(5) . ?
C39B C40B 1.392(5) . ?
C40B C41B 1.374(5) . ?
O45B C45B 1.235(12) . ?
C45B N46B 1.296(10) . ?
N46B C48B 1.409(13) . ?
N46B C47B 1.482(12) . ?
N45" C46" 1.26(3) . ?
C46" C47" 1.39(3) . ?
S50B O51B 1.437(7) . ?
S50B O52B 1.468(7) . ?
S50B O53B 1.471(7) . ?
S50B C50B 1.810(11) . ?
C50B F51B 1.303(9) . ?
C50B F52B 1.306(11) . ?
C50B F53B 1.315(10) . ?
S50" O53" 1.388(11) . ?
S50" O51" 1.419(11) . ?
S50" O52" 1.451(12) . ?
S50" C50" 1.971(17) . ?
C50" F53" 1.248(13) . ?
C50" F52" 1.276(13) . ?
C50" F51" 1.330(14) . ?
Fe1C O51* 2.054(17) . ?
Fe1C O51C 2.079(6) . ?
Fe1C N11C 2.159(3) . ?
Fe1C N31C 2.191(3) 2_765 ?
Fe1C N1C 2.207(3) . ?
Fe1C N33C 2.213(3) 2_765 ?
Fe1C N45C 2.214(3) . ?
N1C C10C 1.333(4) . ?
N1C C2C 1.375(5) . ?
C2C C3C 1.417(6) . ?
C2C C7C 1.420(5) . ?
C3C C4C 1.370(7) . ?
C4C C5C 1.404(8) . ?
C5C C6C 1.353(9) . ?
C6C C7C 1.406(7) . ?
C7C C8C 1.395(7) . ?
C8C C9C 1.364(6) . ?
C9C C10C 1.401(5) . ?
C10C C11C 1.462(5) . ?
C11C N11C 1.266(4) . ?
N11C C12C 1.448(4) . ?
C12C C13C 1.381(4) . ?
C12C C27C 1.394(5) . ?
C13C C14C 1.394(5) . ?
C14C C15C 1.387(5) . ?
C14C C28C 1.517(4) . ?
C15C C16C 1.387(4) . ?
C16C C27C 1.398(5) . ?
C16C C17C 1.513(4) . ?
C17C C18C 1.509(5) . ?
C17C C29C 1.538(5) . ?
C18C C19C 1.381(5) . ?
C18C C23C 1.396(4) . ?
C19C C20C 1.399(6) . ?
C20C C21C 1.395(5) . ?
C20C C30C 1.507(6) . ?
C21C C22C 1.392(5) . ?
C22C C23C 1.384(5) . ?
C22C N31C 1.445(4) . ?
C23C O24C 1.370(4) . ?
O24C C25C 1.428(4) . ?
C25C O26C 1.420(4) . ?
C25C C29C 1.502(5) . ?
O26C C27C 1.375(4) . ?
N31C C31C 1.257(5) . ?
N31C Fe1C 2.191(3) 2_765 ?
C31C C32C 1.478(5) . ?
C32C N33C 1.333(4) . ?
C32C C41C 1.401(5) . ?
N33C C34C 1.375(4) . ?
N33C Fe1C 2.213(3) 2_765 ?
C34C C35C 1.415(5) . ?
C34C C39C 1.417(5) . ?
C35C C36C 1.377(5) . ?
C36C C37C 1.404(6) . ?
C37C C38C 1.354(6) . ?
C38C C39C 1.432(5) . ?
C39C C40C 1.395(5) . ?
C40C C41C 1.363(5) . ?
N45C C46C 1.139(5) . ?
C46C C47C 1.460(7) . ?
S50C O52C 1.407(5) . ?
S50C O53C 1.439(5) . ?
S50C O51C 1.457(5) . ?
S50C C50C 1.801(8) . ?
C50C F52C 1.318(9) . ?
C50C F51C 1.323(9) . ?
C50C F53C 1.337(9) . ?
S50* O53* 1.419(12) . ?
S50* O52* 1.428(12) . ?
S50* O51* 1.442(12) . ?
S50* C50* 1.811(16) . ?
C50* F52* 1.321(14) . ?
C50* F51* 1.321(14) . ?
C50* F53* 1.339(14) . ?
S60 O63 1.401(4) . ?
S60 O62 1.427(4) . ?
S60 O61 1.428(3) . ?
S60 C60 1.792(6) . ?
C60 F62 1.331(6) . ?
C60 F61 1.352(6) . ?
C60 F63 1.355(6) . ?
S70 O73 1.411(3) . ?
S70 O71 1.422(3) . ?
S70 O72 1.440(4) . ?
S70 C70 1.803(6) . ?
C70 F73 1.316(6) . ?
C70 F71 1.335(6) . ?
C70 F72 1.339(7) . ?
S80 O81 1.430(8) . ?
S80 O83 1.460(7) . ?
S80 O82 1.460(6) . ?
S80 C80 1.844(11) . ?
C80 F82 1.304(9) . ?
C80 F83 1.313(10) . ?
C80 F81 1.314(9) . ?
S80' O82' 1.389(8) . ?
S80' O83' 1.396(8) . ?
S80' O81' 1.490(10) . ?
S80' C80' 1.874(10) . ?
C80' F83' 1.288(10) . ?
C80' F81' 1.314(10) . ?
C80' F82' 1.318(10) . ?

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
N45' Fe1A O51A 71.4(4) . . ?
N45' Fe1A O45A 12.8(4) . . ?
O51A Fe1A O45A 84.2(3) . . ?
N45' Fe1A N11A 100.8(3) . . ?
O51A Fe1A N11A 172.2(2) . . ?
O45A Fe1A N11A 88.0(2) . . ?
N45' Fe1A N31A 162.4(3) . 2_666 ?
O51A Fe1A N31A 91.6(2) . 2_666 ?
O45A Fe1A N31A 173.8(2) . 2_666 ?
N11A Fe1A N31A 96.25(11) . 2_666 ?
N45' Fe1A N33A 107.8(4) . 2_666 ?
O51A Fe1A N33A 90.2(2) . 2_666 ?
O45A Fe1A N33A 108.5(2) . 2_666 ?
N11A Fe1A N33A 91.39(11) . 2_666 ?
N31A Fe1A N33A 75.98(11) 2_666 2_666 ?
N45' Fe1A N1A 93.7(4) . . ?
O51A Fe1A N1A 104.5(2) . . ?
O45A Fe1A N1A 90.8(3) . . ?
N11A Fe1A N1A 76.56(11) . . ?
N31A Fe1A N1A 85.88(11) 2_666 . ?
N33A Fe1A N1A 157.06(11) 2_666 . ?
N45' Fe1A O51' 82.2(4) . . ?
O51A Fe1A O51' 10.9(3) . . ?
O45A Fe1A O51' 94.9(3) . . ?
N11A Fe1A O51' 175.7(3) . . ?
N31A Fe1A O51' 81.1(3) 2_666 . ?
N33A Fe1A O51' 84.8(3) 2_666 . ?
N1A Fe1A O51' 106.4(3) . . ?
C10A N1A C2A 118.1(3) . . ?
C10A N1A Fe1A 111.6(2) . . ?
C2A N1A Fe1A 129.2(3) . . ?
N1A C2A C7A 121.0(4) . . ?
N1A C2A C3A 119.7(3) . . ?
C7A C2A C3A 119.3(4) . . ?
C4A C3A C2A 119.9(4) . . ?
C3A C4A C5A 120.9(5) . . ?
C6A C5A C4A 120.1(4) . . ?
C5A C6A C7A 120.6(4) . . ?
C8A C7A C2A 118.7(4) . . ?
C8A C7A C6A 122.2(4) . . ?
C2A C7A C6A 119.1(4) . . ?
C9A C8A C7A 119.6(4) . . ?
C8A C9A C10A 118.3(4) . . ?
N1A C10A C9A 124.0(4) . . ?
N1A C10A C11A 117.2(3) . . ?
C9A C10A C11A 118.8(3) . . ?
N11A C11A C10A 120.3(3) . . ?
C11A N11A C12A 117.9(3) . . ?
C11A N11A Fe1A 113.4(2) . . ?
C12A N11A Fe1A 128.3(2) . . ?
C13A C12A C27A 120.5(3) . . ?
C13A C12A N11A 120.7(3) . . ?
C27A C12A N11A 118.8(3) . . ?
C12A C13A C14A 120.1(3) . . ?
C15A C14A C13A 118.7(3) . . ?
C15A C14A C28A 120.3(3) . . ?
C13A C14A C28A 121.0(3) . . ?
C16A C15A C14A 121.8(3) . . ?
C15A C16A C27A 119.0(3) . . ?
C15A C16A C17A 122.9(3) . . ?
C27A C16A C17A 118.2(3) . . ?
C18A C17A C16A 111.4(3) . . ?
C18A C17A C29A 108.2(3) . . ?
C16A C17A C29A 107.3(3) . . ?
C19A C18A C23A 119.0(3) . . ?
C19A C18A C17A 123.7(3) . . ?
C23A C18A C17A 117.3(3) . . ?
C20A C19A C18A 121.8(4) . . ?
C19A C20A C21A 118.0(4) . . ?
C19A C20A C30A 120.7(4) . . ?
C21A C20A C30A 121.2(4) . . ?
C22A C21A C20A 122.0(4) . . ?
C21A C22A C23A 119.2(3) . . ?
C21A C22A N31A 119.7(3) . . ?
C23A C22A N31A 121.1(3) . . ?
O24A C23A C22A 116.8(3) . . ?
O24A C23A C18A 123.2(3) . . ?
C22A C23A C18A 120.0(3) . . ?
C23A O24A C25A 119.0(3) . . ?
O24A C25A O26A 108.9(3) . . ?
O24A C25A C29A 114.0(3) . . ?
O26A C25A C29A 111.0(3) . . ?
C27A O26A C25A 116.9(3) . . ?
O26A C27A C16A 124.1(3) . . ?
O26A C27A C12A 115.9(3) . . ?
C16A C27A C12A 119.9(3) . . ?
C25A C29A C17A 106.6(3) . . ?
C31A N31A C22A 117.9(3) . . ?
C31A N31A Fe1A 113.9(2) . 2_666 ?
C22A N31A Fe1A 128.1(3) . 2_666 ?
N31A C31A C32A 120.6(3) . . ?
N33A C32A C41A 123.4(4) . . ?
N33A C32A C31A 116.9(3) . . ?
C41A C32A C31A 119.7(3) . . ?
C32A N33A C34A 118.6(3) . . ?
C32A N33A Fe1A 112.2(2) . 2_666 ?
C34A N33A Fe1A 128.1(2) . 2_666 ?
N33A C34A C35A 119.9(3) . . ?
N33A C34A C39A 120.9(3) . . ?
C35A C34A C39A 119.2(3) . . ?
C36A C35A C34A 120.6(4) . . ?
C35A C36A C37A 120.1(4) . . ?
C38A C37A C36A 121.0(4) . . ?
C37A C38A C39A 121.1(4) . . ?
C40A C39A C38A 124.1(4) . . ?
C40A C39A C34A 118.0(4) . . ?
C38A C39A C34A 117.9(4) . . ?
C41A C40A C39A 120.4(4) . . ?
C40A C41A C32A 118.4(4) . . ?
C45A O45A Fe1A 153.0(8) . . ?
O45A C45A N46A 130.2(9) . . ?
C45A N46A C48A 108.7(12) . . ?
C45A N46A C47A 123.7(9) . . ?
C48A N46A C47A 127.6(12) . . ?
C46' N45' Fe1A 170.1(15) . . ?
N45' C46' C47' 166(2) . . ?
O53A S50A O52A 115.2(5) . . ?
O53A S50A O51A 113.5(5) . . ?
O52A S50A O51A 114.5(5) . . ?
O53A S50A C50A 110.0(6) . . ?
O52A S50A C50A 100.5(5) . . ?
O51A S50A C50A 101.3(5) . . ?
S50A O51A Fe1A 153.2(5) . . ?
F51A C50A F52A 102.7(11) . . ?
F51A C50A F53A 103.2(11) . . ?
F52A C50A F53A 102.6(10) . . ?
F51A C50A S50A 118.7(9) . . ?
F52A C50A S50A 117.9(9) . . ?
F53A C50A S50A 109.7(9) . . ?
O51' S50' O53' 117.1(9) . . ?
O51' S50' O52' 113.8(10) . . ?
O53' S50' O52' 110.0(10) . . ?
O51' S50' C50' 104.6(6) . . ?
O53' S50' C50' 105.9(8) . . ?
O52' S50' C50' 104.0(9) . . ?
S50' O51' Fe1A 145.7(7) . . ?
F51' C50' F53' 112.8(11) . . ?
F51' C50' F52' 98.4(11) . . ?
F53' C50' F52' 90.7(10) . . ?
F51' C50' S50' 119.3(9) . . ?
F53' C50' S50' 120.7(9) . . ?
F52' C50' S50' 107.1(10) . . ?
N45" Fe1B O51B 80.4(7) . . ?
N45" Fe1B O51" 81.2(8) . . ?
O51B Fe1B O51" 2.1(9) . . ?
N45" Fe1B O45B 8.1(8) . . ?
O51B Fe1B O45B 88.5(4) . . ?
O51" Fe1B O45B 89.2(6) . . ?
N45" Fe1B N11B 96.4(6) . . ?
O51B Fe1B N11B 175.5(3) . . ?
O51" Fe1B N11B 177.2(5) . . ?
O45B Fe1B N11B 88.3(2) . . ?
N45" Fe1B N33B 108.6(8) . 2_656 ?
O51B Fe1B N33B 89.7(3) . 2_656 ?
O51" Fe1B N33B 91.3(6) . 2_656 ?
O45B Fe1B N33B 107.9(3) . 2_656 ?
N11B Fe1B N33B 88.24(10) . 2_656 ?
N45" Fe1B N31B 170.6(7) . 2_656 ?
O51B Fe1B N31B 91.8(3) . 2_656 ?
O51" Fe1B N31B 91.0(6) . 2_656 ?
O45B Fe1B N31B 175.5(3) . 2_656 ?
N11B Fe1B N31B 91.60(10) . 2_656 ?
N33B Fe1B N31B 76.57(10) 2_656 2_656 ?
N45" Fe1B N1B 92.3(8) . . ?
O51B Fe1B N1B 106.6(3) . . ?
O51" Fe1B N1B 104.6(6) . . ?
O45B Fe1B N1B 90.9(3) . . ?
N11B Fe1B N1B 76.66(10) . . ?
N33B Fe1B N1B 155.60(10) 2_656 . ?
N31B Fe1B N1B 84.70(10) 2_656 . ?
C10B N1B C2B 118.1(3) . . ?
C10B N1B Fe1B 111.8(2) . . ?
C2B N1B Fe1B 129.2(2) . . ?
N1B C2B C3B 119.3(3) . . ?
N1B C2B C7B 121.3(3) . . ?
C3B C2B C7B 119.4(3) . . ?
C4B C3B C2B 119.7(4) . . ?
C3B C4B C5B 121.2(5) . . ?
C6B C5B C4B 119.9(4) . . ?
C5B C6B C7B 121.3(4) . . ?
C8B C7B C2B 118.4(3) . . ?
C8B C7B C6B 123.2(4) . . ?
C2B C7B C6B 118.4(4) . . ?
C9B C8B C7B 119.5(3) . . ?
C8B C9B C10B 118.9(3) . . ?
N1B C10B C9B 123.6(3) . . ?
N1B C10B C11B 116.9(3) . . ?
C9B C10B C11B 119.4(3) . . ?
N11B C11B C10B 120.3(3) . . ?
C11B N11B C12B 118.1(3) . . ?
C11B N11B Fe1B 113.5(2) . . ?
C12B N11B Fe1B 128.4(2) . . ?
C13B C12B C27B 119.6(3) . . ?
C13B C12B N11B 120.2(3) . . ?
C27B C12B N11B 120.2(3) . . ?
C12B C13B C14B 121.0(3) . . ?
C15B C14B C13B 118.7(3) . . ?
C15B C14B C28B 121.4(3) . . ?
C13B C14B C28B 119.9(3) . . ?
C14B C15B C16B 121.3(3) . . ?
C27B C16B C15B 119.0(3) . . ?
C27B C16B C17B 118.4(3) . . ?
C15B C16B C17B 122.5(3) . . ?
C18B C17B C29B 106.9(2) . . ?
C18B C17B C16B 113.4(3) . . ?
C29B C17B C16B 107.3(3) . . ?
C23B C18B C19B 119.2(3) . . ?
C23B C18B C17B 117.1(3) . . ?
C19B C18B C17B 123.4(3) . . ?
C20B C19B C18B 121.1(3) . . ?
C21B C20B C19B 119.0(3) . . ?
C21B C20B C30B 120.8(4) . . ?
C19B C20B C30B 120.2(3) . . ?
C20B C21B C22B 121.0(3) . . ?
C21B C22B C23B 119.5(3) . . ?
C21B C22B N31B 119.4(3) . . ?
C23B C22B N31B 121.0(3) . . ?
O24B C23B C18B 123.0(3) . . ?
O24B C23B C22B 116.9(3) . . ?
C18B C23B C22B 120.1(3) . . ?
C23B O24B C25B 119.3(2) . . ?
O26B C25B O24B 108.5(3) . . ?
O26B C25B C29B 111.1(2) . . ?
O24B C25B C29B 113.1(3) . . ?
C27B O26B C25B 117.3(2) . . ?
O26B C27B C16B 123.9(3) . . ?
O26B C27B C12B 115.7(3) . . ?
C16B C27B C12B 120.4(3) . . ?
C25B C29B C17B 107.0(3) . . ?
C31B N31B C22B 119.1(3) . . ?
C31B N31B Fe1B 112.4(2) . 2_656 ?
C22B N31B Fe1B 128.1(2) . 2_656 ?
N31B C31B C32B 120.7(3) . . ?
N33B C32B C41B 123.8(3) . . ?
N33B C32B C31B 117.2(3) . . ?
C41B C32B C31B 118.9(3) . . ?
C32B N33B C34B 118.2(3) . . ?
C32B N33B Fe1B 112.3(2) . 2_656 ?
C34B N33B Fe1B 129.1(2) . 2_656 ?
N33B C34B C35B 119.4(3) . . ?
N33B C34B C39B 120.9(3) . . ?
C35B C34B C39B 119.6(3) . . ?
C36B C35B C34B 119.4(3) . . ?
C35B C36B C37B 121.2(4) . . ?
C38B C37B C36B 120.4(3) . . ?
C37B C38B C39B 120.6(4) . . ?
C40B C39B C38B 122.4(3) . . ?
C40B C39B C34B 118.8(3) . . ?
C38B C39B C34B 118.8(3) . . ?
C41B C40B C39B 119.8(3) . . ?
C40B C41B C32B 118.2(3) . . ?
C45B O45B Fe1B 126.1(7) . . ?
O45B C45B N46B 122.0(8) . . ?
C45B N46B C48B 125.5(9) . . ?
C45B N46B C47B 121.7(7) . . ?
C48B N46B C47B 112.8(8) . . ?
C46" N45" Fe1B 174.6(19) . . ?
N45" C46" C47" 175(2) . . ?
O51B S50B O52B 114.9(6) . . ?
O51B S50B O53B 107.9(6) . . ?
O52B S50B O53B 114.7(6) . . ?
O51B S50B C50B 104.0(5) . . ?
O52B S50B C50B 104.2(5) . . ?
O53B S50B C50B 110.6(5) . . ?
S50B O51B Fe1B 146.1(8) . . ?
F51B C50B F52B 116.2(10) . . ?
F51B C50B F53B 104.7(9) . . ?
F52B C50B F53B 111.6(10) . . ?
F51B C50B S50B 110.4(8) . . ?
F52B C50B S50B 105.1(8) . . ?
F53B C50B S50B 108.7(7) . . ?
O53" S50" O51" 118.6(10) . . ?
O53" S50" O52" 121.8(10) . . ?
O51" S50" O52" 115.8(10) . . ?
O53" S50" C50" 95.1(8) . . ?
O51" S50" C50" 98.5(8) . . ?
O52" S50" C50" 96.1(8) . . ?
S50" O51" Fe1B 141.8(15) . . ?
F53" C50" F52" 120.2(14) . . ?
F53" C50" F51" 116.3(14) . . ?
F52" C50" F51" 112.2(13) . . ?
F53" C50" S50" 101.9(12) . . ?
F52" C50" S50" 103.6(12) . . ?
F51" C50" S50" 98.3(11) . . ?
O51* Fe1C O51C 7.0(9) . . ?
O51* Fe1C N11C 172.9(7) . . ?
O51C Fe1C N11C 165.9(3) . . ?
O51* Fe1C N31C 89.9(7) . 2_765 ?
O51C Fe1C N31C 96.9(3) . 2_765 ?
N11C Fe1C N31C 97.13(10) . 2_765 ?
O51* Fe1C N1C 104.1(7) . . ?
O51C Fe1C N1C 104.6(3) . . ?
N11C Fe1C N1C 77.01(11) . . ?
N31C Fe1C N1C 87.49(10) 2_765 . ?
O51* Fe1C N33C 88.9(7) . 2_765 ?
O51C Fe1C N33C 90.2(2) . 2_765 ?
N11C Fe1C N33C 92.19(10) . 2_765 ?
N31C Fe1C N33C 76.11(10) 2_765 2_765 ?
N1C Fe1C N33C 159.18(10) . 2_765 ?
O51* Fe1C N45C 87.6(7) . . ?
O51C Fe1C N45C 80.6(3) . . ?
N11C Fe1C N45C 85.50(11) . . ?
N31C Fe1C N45C 172.90(13) 2_765 . ?
N1C Fe1C N45C 86.68(12) . . ?
N33C Fe1C N45C 110.46(12) 2_765 . ?
C10C N1C C2C 118.2(3) . . ?
C10C N1C Fe1C 111.6(2) . . ?
C2C N1C Fe1C 130.2(2) . . ?
N1C C2C C3C 119.7(3) . . ?
N1C C2C C7C 121.0(4) . . ?
C3C C2C C7C 119.3(4) . . ?
C4C C3C C2C 119.2(5) . . ?
C3C C4C C5C 121.3(5) . . ?
C6C C5C C4C 120.2(5) . . ?
C5C C6C C7C 120.8(5) . . ?
C8C C7C C6C 122.5(4) . . ?
C8C C7C C2C 118.4(4) . . ?
C6C C7C C2C 119.1(5) . . ?
C9C C8C C7C 120.1(4) . . ?
C8C C9C C10C 118.8(4) . . ?
N1C C10C C9C 123.4(3) . . ?
N1C C10C C11C 117.0(3) . . ?
C9C C10C C11C 119.6(3) . . ?
N11C C11C C10C 120.9(3) . . ?
C11C N11C C12C 118.4(3) . . ?
C11C N11C Fe1C 113.5(2) . . ?
C12C N11C Fe1C 128.1(2) . . ?
C13C C12C C27C 120.4(3) . . ?
C13C C12C N11C 120.2(3) . . ?
C27C C12C N11C 119.4(3) . . ?
C12C C13C C14C 120.2(3) . . ?
C15C C14C C13C 119.1(3) . . ?
C15C C14C C28C 120.3(3) . . ?
C13C C14C C28C 120.6(3) . . ?
C14C C15C C16C 121.5(3) . . ?
C15C C16C C27C 118.9(3) . . ?
C15C C16C C17C 123.1(3) . . ?
C27C C16C C17C 118.0(3) . . ?
C18C C17C C16C 112.4(3) . . ?
C18C C17C C29C 108.0(3) . . ?
C16C C17C C29C 107.1(3) . . ?
C19C C18C C23C 119.1(3) . . ?
C19C C18C C17C 123.2(3) . . ?
C23C C18C C17C 117.6(3) . . ?
C18C C19C C20C 121.9(3) . . ?
C21C C20C C19C 118.2(4) . . ?
C21C C20C C30C 121.0(4) . . ?
C19C C20C C30C 120.8(4) . . ?
C22C C21C C20C 120.3(4) . . ?
C23C C22C C21C 120.6(3) . . ?
C23C C22C N31C 120.6(3) . . ?
C21C C22C N31C 118.8(3) . . ?
O24C C23C C22C 116.6(3) . . ?
O24C C23C C18C 123.4(3) . . ?
C22C C23C C18C 120.0(3) . . ?
C23C O24C C25C 118.9(3) . . ?
O26C C25C O24C 109.3(3) . . ?
O26C C25C C29C 111.9(3) . . ?
O24C C25C C29C 112.3(3) . . ?
C27C O26C C25C 118.3(3) . . ?
O26C C27C C12C 116.7(3) . . ?
O26C C27C C16C 123.5(3) . . ?
C12C C27C C16C 119.9(3) . . ?
C25C C29C C17C 106.6(3) . . ?
C31C N31C C22C 118.4(3) . . ?
C31C N31C Fe1C 113.8(2) . 2_765 ?
C22C N31C Fe1C 127.7(2) . 2_765 ?
N31C C31C C32C 120.5(3) . . ?
N33C C32C C41C 124.6(3) . . ?
N33C C32C C31C 116.2(3) . . ?
C41C C32C C31C 118.9(3) . . ?
C32C N33C C34C 117.0(3) . . ?
C32C N33C Fe1C 112.6(2) . 2_765 ?
C34C N33C Fe1C 128.5(2) . 2_765 ?
N33C C34C C35C 118.9(3) . . ?
N33C C34C C39C 121.5(3) . . ?
C35C C34C C39C 119.6(3) . . ?
C36C C35C C34C 119.5(4) . . ?
C35C C36C C37C 120.9(4) . . ?
C38C C37C C36C 120.8(3) . . ?
C37C C38C C39C 120.2(4) . . ?
C40C C39C C34C 118.6(3) . . ?
C40C C39C C38C 122.7(3) . . ?
C34C C39C C38C 118.7(3) . . ?
C41C C40C C39C 119.8(3) . . ?
C40C C41C C32C 118.3(3) . . ?
C46C N45C Fe1C 163.7(4) . . ?
N45C C46C C47C 175.4(6) . . ?
O52C S50C O53C 115.8(4) . . ?
O52C S50C O51C 114.5(4) . . ?
O53C S50C O51C 113.7(4) . . ?
O52C S50C C50C 106.4(5) . . ?
O53C S50C C50C 104.6(4) . . ?
O51C S50C C50C 99.7(4) . . ?
S50C O51C Fe1C 143.3(6) . . ?
F52C C50C F51C 107.3(8) . . ?
F52C C50C F53C 109.9(8) . . ?
F51C C50C F53C 107.6(7) . . ?
F52C C50C S50C 111.6(5) . . ?
F51C C50C S50C 110.0(7) . . ?
F53C C50C S50C 110.4(6) . . ?
O53* S50* O52* 117.2(11) . . ?
O53* S50* O51* 114.8(11) . . ?
O52* S50* O51* 112.9(11) . . ?
O53* S50* C50* 103.9(9) . . ?
O52* S50* C50* 103.1(9) . . ?
O51* S50* C50* 102.5(9) . . ?
S50* O51* Fe1C 159.5(17) . . ?
F52* C50* F51* 109.5(13) . . ?
F52* C50* F53* 107.1(13) . . ?
F51* C50* F53* 109.3(13) . . ?
F52* C50* S50* 111.8(12) . . ?
F51* C50* S50* 109.8(11) . . ?
F53* C50* S50* 109.2(11) . . ?
O63 S60 O62 120.3(3) . . ?
O63 S60 O61 114.5(2) . . ?
O62 S60 O61 114.9(3) . . ?
O63 S60 C60 100.3(3) . . ?
O62 S60 C60 101.1(2) . . ?
O61 S60 C60 101.0(2) . . ?
F62 C60 F61 104.2(5) . . ?
F62 C60 F63 107.1(5) . . ?
F61 C60 F63 103.1(4) . . ?
F62 C60 S60 113.2(4) . . ?
F61 C60 S60 113.8(4) . . ?
F63 C60 S60 114.3(4) . . ?
O73 S70 O71 113.8(2) . . ?
O73 S70 O72 116.7(3) . . ?
O71 S70 O72 115.1(2) . . ?
O73 S70 C70 103.8(3) . . ?
O71 S70 C70 103.8(2) . . ?
O72 S70 C70 100.8(3) . . ?
F73 C70 F71 107.4(4) . . ?
F73 C70 F72 107.7(5) . . ?
F71 C70 F72 106.3(5) . . ?
F73 C70 S70 111.7(5) . . ?
F71 C70 S70 112.4(4) . . ?
F72 C70 S70 111.1(4) . . ?
O81 S80 O83 118.2(6) . . ?
O81 S80 O82 115.7(6) . . ?
O83 S80 O82 113.1(5) . . ?
O81 S80 C80 102.6(7) . . ?
O83 S80 C80 103.2(5) . . ?
O82 S80 C80 100.7(4) . . ?
F82 C80 F83 111.0(8) . . ?
F82 C80 F81 104.5(7) . . ?
F83 C80 F81 106.2(8) . . ?
F82 C80 S80 110.4(7) . . ?
F83 C80 S80 112.8(6) . . ?
F81 C80 S80 111.6(7) . . ?
O82' S80' O83' 126.7(6) . . ?
O82' S80' O81' 114.2(7) . . ?
O83' S80' O81' 110.3(7) . . ?
O82' S80' C80' 100.2(5) . . ?
O83' S80' C80' 101.9(5) . . ?
O81' S80' C80' 97.2(6) . . ?
F83' C80' F81' 109.0(9) . . ?
F83' C80' F82' 107.6(9) . . ?
F81' C80' F82' 104.0(8) . . ?
F83' C80' S80' 113.2(7) . . ?
F81' C80' S80' 109.8(7) . . ?
F82' C80' S80' 112.8(7) . . ?

_diffrn_measured_fraction_theta_max 0.822
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         1.255
_refine_diff_density_min         -0.756
_refine_diff_density_rms         0.092

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.012 0.000 0.000 678 62 ' '
2 0.280 0.702 0.318 11 2 ' '
3 0.284 0.793 0.172 13 2 ' '
4 0.715 0.207 0.828 13 2 ' '
5 0.719 0.298 0.682 11 2 ' '
_platon_squeeze_details          
;
 SQUEEZE suggested 69 e/cell = 34.5 e/asu = 23 e/Fe2 complex
 The coordinated solvents are MeCN (C2H3N = 22e) and dmf (C3H7NO = 40e)
 The solvent before SQUEEZE looked most like MeCN
 1MeCN = (1 x 22) = 22e so this was used as the solvent present.
 
 Thus Fe2 complex is low by 1(C2H3N) = C2 H3 N, and the UNIT low by
 C6 H9 N3, i.e. C248.5 H196 N30 O50.5 F36 S12 Fe6
;
#===END




#===END







