# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1871395'
_audit_update_record             
;
2018-12-03 deposited with the CCDC.
2019-01-04 downloaded from the CCDC.
;
_audit_creation_date             2018-11-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C49 H66 Fe2 N12 O4 S, 3(B F4)'
_chemical_formula_sum            'C49 H66 B3 F12 Fe2 N12 O4 S'
_chemical_formula_weight         1291.32
_chemical_melting_point          ?
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        P-1
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.584(4)
_cell_length_b                   14.829(4)
_cell_length_c                   19.058(5)
_cell_angle_alpha                67.164(9)
_cell_angle_beta                 72.810(9)
_cell_angle_gamma                76.576(9)
_cell_volume                     3349.9(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.66
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   0.908
_shelx_estimated_absorpt_T_min   0.880
_exptl_absorpt_coefficient_mu    0.544
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1397 before and 0.0991 after correction.
The Ratio of minimum to maximum transmission is 0.7915.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1334
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0827
_diffrn_reflns_av_unetI/netI     0.0971
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32546
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.837
_diffrn_reflns_theta_min         2.340
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker D8VENTURE with PHOTON II Detector'
_diffrn_measurement_method       'phi, omega and kappa scan'
_diffrn_radiation_monochromator  ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source_type              Micro-focus
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8935
_reflns_number_total             12753
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.38A (Bruker, 2016)'
_computing_data_collection       'APEX2 v2017.3-0 (Bruker-Axs,2016)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXD (Sheldrick, 2015)'
_refine_diff_density_max         1.379
_refine_diff_density_min         -1.212
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     674
_refine_ls_number_reflns         12753
_refine_ls_number_restraints     142
_refine_ls_R_factor_all          0.1189
_refine_ls_R_factor_gt           0.0913
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1476P)²+5.9357P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2535
_refine_ls_wR_factor_ref         0.2793
_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.
 The structure contains disordered DMF molecules. Two DMF per 
 diiron unit was masked. Their contribution to the structural factors was taken
 into account by applying MASK procedure of OLEX2 program package.
 Total solvent accessible volume / cell = 637.3 Ang^3 [19.0%]
 Total electron count / cell = 178.2

 gridding: (72,75,96)
 Void #Grid points Vol/A^3 Vol/%  Centre of mass (frac)   Eigenvectors (frac)
   1        98625   637.3  19.0  (-0.529, 0.029,-0.029)  1  ( 0.772, 0.547,-0.325)
                                                         2  (-0.429, 0.825, 0.368)
                                                         3  ( 0.469,-0.144, 0.871)

 void  Vol/Ang^3  #Electrons
   1      637.3        178.2

;
# Start validation reply form
_vrf_PLAT230_3                   
;
PROBLEM:Hirshfeld Test Diff for    N3       --C10      .       16.5 s.u. 
RESPONSE: Data quality was poor. Better crystal could not be obtained.
;
# END validation reply form
# Start validation reply form
_vrf_PLAT232_3                   
;
PROBLEM:Hirshfeld Test Diff (M-X)  Fe2      --S1       .       19.6 s.u.
RESPONSE: Data quality was poor. Better crystal could not be obtained.
;
# END validation reply form
# Start validation reply form
_vrf_PLAT420_3                   
;
PROBLEM:D-H Without Acceptor       O2       --H2A      .     Please Check 
RESPONSE: A DMF molecule was possibly present with hydrogen bonding interaction
between DMF oxygen atom and O2-H2A (similar to the strcuture of 1a). However,
due to severe disorder the DMF moelcule could not be modeled and was masked.Its contribution to the
structural factors was taken into account by applying MASK procedure of
OLEX2 program package.
;
# END validation reply form
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All S(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 S1-H1
 1.2 with sigma of 0.02
 C27B-C29B
 2.4 with sigma of 0.02
 C26-C29B
 2.5 with sigma of 0.02
 C30-C25 = C26-C25 = C27A-C26 = C27B-C26 = C28A-C27A = C28B-C27B = C29A-C28A =
 C29B-C28B = C30-C29A = C30-C29B
 1.366 with sigma of 0.02
 C25-C27B
 2.359 with sigma of 0.02
 C27A-C25
 2.359 with sigma of 0.02
 C30-C29A = C29A-C28A
 1.36 with sigma of 0.02
 C29A-C27A
 2.39 with sigma of 0.02
 C29B-C27B
 2.39 with sigma of 0.02
 C29A-C28A
 1.35 with sigma of 0.02
 C29B-C26
 2.82 with sigma of 0.02
 C26-C29A
 2.82 with sigma of 0.02
 C28A-C27A
 1.38 with sigma of 0.02
 C30-C27A
 2.74 with sigma of 0.02
 C30-C27B
 2.74 with sigma of 0.02
 F10A-B3A \\sim F10B-B3B \\sim F11B-B3B \\sim F11A-B3A \\sim F12A-B3A \\sim
F12B-B3B \\sim F9B-B3B ~
 F9A-B3A
 with sigma of 0.02
 F5-B2 \\sim F6A-B2 \\sim F6B-B2 \\sim F7B-B2 \\sim F7A-B2 \\sim F8A-B2 \\sim
F8B-B2
 with sigma of 0.02
 F1-B1 \\sim F2-B1 \\sim F4B-B1 \\sim F4A-B1 \\sim F3B-B1 \\sim F3A-B1
 with sigma of 0.02
 C21A-C21 \\sim C21B-C21
 with sigma of 0.02
 N12A-C46 \\sim N12B-C46
 with sigma of 0.02
 N12A-C48A \\sim N12B-C48B \\sim N12B-C47B \\sim N12A-C47A
 with sigma of 0.02
 C30-C25 \\sim C30-C29B \\sim C29B-C28B \\sim C28B-C27B \\sim C27B-C26 \\sim
C30-C29A \\sim C29A-C28A
 \\sim C28A-C27A \\sim C27A-C26 \\sim C26-C25
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(F4A) = Uanis(F4B)
Uanis(F3A) = Uanis(F3B)
Uanis(F5) = Uanis(F6B) = Uanis(F6A) = Uanis(F7B) = Uanis(F7A) = Uanis(F8B) =
Uanis(F8A)
Uanis(C21) = Uanis(C21A) = Uanis(C21B)
Uanis(C47B) = Uanis(C47A) = Uanis(C48A) = Uanis(C48B)
Uanis(N12B) = Uanis(N12A)
Uanis(C46) = Uanis(N12B) = Uanis(N12A) = Uanis(C48A) = Uanis(C48B) =
Uanis(C47B) = Uanis(C47A)
Uanis(C31) = Uanis(C32A) = Uanis(C32B)
Uanis(B3B) = Uanis(B3A)
Uanis(F12B) = Uanis(F12A) = Uanis(F11B) = Uanis(F11A) = Uanis(F9B) = Uanis(F9A)
= Uanis(F10B) = Uanis(F10A)
Uanis(B2) = Uanis(B3B) = Uanis(B3A)
Uanis(C10) = Uanis(C25) = Uanis(N7) = Uanis(C30) = Uanis(C29A) = Uanis(C29B) =
Uanis(C28B) = Uanis(C28A) = Uanis(C27B) = Uanis(C27A) = Uanis(C26)
Uanis(O1) = Uanis(O2)
Uanis(N7) = Uanis(N8)
Uanis(C9) = Uanis(C10)
Uanis(C24) = Uanis(N7)
4. Others
 Sof(N12B)=Sof(H21C)=Sof(H21D)=Sof(C21B)=Sof(H21H)=Sof(H21I)=Sof(H21J)=
 Sof(H26A)=Sof(C27B)=Sof(H27B)=Sof(C28B)=Sof(H28B)=Sof(C29B)=Sof(H29B)=
 Sof(H31C)=Sof(H31D)=Sof(C32B)=Sof(H32D)=Sof(H32E)=Sof(H32F)=Sof(H46A)=
 Sof(C47B)=Sof(H47D)=Sof(H47E)=Sof(H47F)=Sof(C48B)=Sof(H48D)=Sof(H48E)=
 Sof(H48F)=Sof(F3B)=Sof(F4B)=Sof(F6B)=Sof(F7B)=Sof(F8B)=Sof(F9B)=Sof(F10B)=
 Sof(F11B)=Sof(F12B)=Sof(B3B)=1-FVAR(1)
 Sof(N12A)=Sof(H21A)=Sof(H21B)=Sof(C21A)=Sof(H21E)=Sof(H21F)=Sof(H21G)=
 Sof(H26)=Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(H28A)=Sof(C29A)=Sof(H29A)=Sof(H31A)=
 Sof(H31B)=Sof(C32A)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(H46)=Sof(C47A)=Sof(H47A)=
 Sof(H47B)=Sof(H47C)=Sof(C48A)=Sof(H48A)=Sof(H48B)=Sof(H48C)=Sof(F3A)=Sof(F4A)=
 Sof(F6A)=Sof(F7A)=Sof(F8A)=Sof(F9A)=Sof(F10A)=Sof(F11A)=Sof(F12A)=Sof(B3A)=
 FVAR(1)
5.a Rotating group:
 O2(H2A,H2B)
5.b Ternary CH refined with riding coordinates:
 C1(H1A)
5.c Secondary CH2 refined with riding coordinates:
 C2(H2C,H2D), C3(H3A,H3B), C11(H11A,H11B), C13(H13A,H13B), C21(H21A,H21B),
 C21(H21C,H21D), C22(H22A,H22B), C23(H23A,H23B), C31(H31A,H31B), C31(H31C,H31D),
  C33(H33A,H33B), C41(H41A,H41B)
5.d Me refined with riding coordinates:
 C47A(H47A,H47B,H47C), C47B(H47D,H47E,H47F), C48A(H48A,H48B,H48C), C48B(H48D,
 H48E,H48F)
5.e Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C16(H16), C17(H17), C18(H18), C19(H19),
 C26(H26), C26(H26A), C27A(H27A), C28A(H28A), C29A(H29A), C27B(H27B),
 C28B(H28B), C29B(H29B), C36(H36), C37(H37), C38(H38), C39(H39), C43(H43),
 C46(H46), C46(H46A)
5.f Tetrahedral OH refined with riding coordinates:
 S1(H1)
5.g Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C21A(H21E,H21F,H21G), C21B(H21H,H21I,H21J), C32A(H32A,
 H32B,H32C), C32B(H32D,H32E,H32F), C42(H42A,H42B,H42C), C44(H44A,H44B,H44C),
 C45(H45A,H45B,H45C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.72781(5) 0.23380(4) 0.41975(4) 0.0277(2) Uani 1 1 d . . . . .
Fe2 Fe 0.74974(6) 0.30320(5) 0.21013(4) 0.0351(2) Uani 1 1 d . . . . .
S1 S 0.80899(14) 0.42396(13) 0.21648(10) 0.0584(4) Uani 1 1 d D . . . .
H1 H 0.8835 0.4461 0.1637 0.070 Uiso 1 1 calc DR . . . .
O1 O 0.6973(3) 0.2313(2) 0.32480(18) 0.0294(5) Uani 1 1 d . . . . .
O2 O 0.8477(2) 0.2958(2) 0.38473(18) 0.0294(5) Uani 1 1 d . . . . .
H2A H 0.8436 0.3322 0.4125 0.044 Uiso 1 1 d GR . . . .
H2B H 0.8499 0.3380 0.3373 0.044 Uiso 1 1 d GR . . . .
O3 O 0.8081(3) 0.0947(2) 0.4378(2) 0.0367(8) Uani 1 1 d . . . . .
O4 O 0.7914(3) 0.3468(3) 0.0899(2) 0.0532(10) Uani 1 1 d . . . . .
N1 N 0.5854(3) 0.1561(3) 0.4748(2) 0.0309(9) Uani 1 1 d . . . . .
N2 N 0.6125(3) 0.3522(3) 0.4210(2) 0.0298(9) Uani 1 1 d . . . . .
N3 N 0.4462(3) 0.4129(3) 0.4395(2) 0.0325(9) Uani 1 1 d . . . . .
N4 N 0.7090(3) 0.1996(3) 0.5402(2) 0.0303(9) Uani 1 1 d . . . . .
N5 N 0.6418(3) 0.1138(3) 0.6630(2) 0.0356(10) Uani 1 1 d . . . . .
N6 N 0.6871(3) 0.1818(3) 0.1989(3) 0.0367(10) Uani 1 1 d . . . . .
N7 N 0.6015(4) 0.3670(4) 0.1943(3) 0.0512(5) Uani 1 1 d . . . . .
N8 N 0.4649(4) 0.3727(4) 0.1509(3) 0.0512(5) Uani 1 1 d . . . . .
N9 N 0.8775(3) 0.1982(3) 0.2009(3) 0.0389(10) Uani 1 1 d . . . . .
N10 N 0.9641(4) 0.0813(4) 0.1509(3) 0.0547(13) Uani 1 1 d . . . . .
N11 N 0.9549(3) -0.0110(3) 0.4210(3) 0.0385(10) Uani 1 1 d . . . . .
N12A N 0.8645(12) 0.4329(11) -0.0336(6) 0.0813(17) Uani 0.573(5) 1 d D . P A 1
N12B N 0.8888(16) 0.4223(15) -0.0278(8) 0.0813(17) Uani 0.427(5) 1 d D . P A 2
C1 C 0.6163(4) 0.1759(4) 0.3367(3) 0.0357(11) Uani 1 1 d . . . . .
H1A H 0.5520 0.2221 0.3251 0.043 Uiso 1 1 calc R . . . .
C2 C 0.5930(4) 0.1046(3) 0.4207(3) 0.0335(11) Uani 1 1 d . . . . .
H2C H 0.5268 0.0790 0.4321 0.040 Uiso 1 1 calc R . . . .
H2D H 0.6491 0.0479 0.4279 0.040 Uiso 1 1 calc R . . . .
C3 C 0.4895(4) 0.2289(3) 0.4785(3) 0.0334(11) Uani 1 1 d . . . . .
H3A H 0.4503 0.2150 0.5335 0.040 Uiso 1 1 calc R . . . .
H3B H 0.4445 0.2222 0.4487 0.040 Uiso 1 1 calc R . . . .
C4 C 0.5158(4) 0.3321(3) 0.4451(3) 0.0304(10) Uani 1 1 d . . . . .
C5 C 0.6062(4) 0.4546(3) 0.3986(3) 0.0321(10) Uani 1 1 d . . . . .
C6 C 0.6828(4) 0.5147(4) 0.3704(3) 0.0382(12) Uani 1 1 d . . . . .
H6 H 0.7544 0.4886 0.3622 0.046 Uiso 1 1 calc R . . . .
C7 C 0.6507(5) 0.6154(4) 0.3544(3) 0.0477(14) Uani 1 1 d . . . . .
H7 H 0.7011 0.6594 0.3348 0.057 Uiso 1 1 calc R . . . .
C8 C 0.5447(5) 0.6528(4) 0.3667(3) 0.0521(16) Uani 1 1 d . . . . .
H8 H 0.5249 0.7218 0.3559 0.063 Uiso 1 1 calc R . . . .
C9 C 0.4692(5) 0.5931(5) 0.3940(3) 0.0512(5) Uani 1 1 d . . . . .
H9 H 0.3976 0.6192 0.4014 0.061 Uiso 1 1 calc R . . . .
C10 C 0.5009(5) 0.4931(5) 0.4104(3) 0.0512(5) Uani 1 1 d . . . . .
C11 C 0.3326(4) 0.4188(4) 0.4570(3) 0.0459(14) Uani 1 1 d . . . . .
H11A H 0.3000 0.4713 0.4798 0.055 Uiso 1 1 calc R . . . .
H11B H 0.3111 0.3554 0.4961 0.055 Uiso 1 1 calc R . . . .
C12 C 0.2947(5) 0.4412(5) 0.3836(4) 0.0552(16) Uani 1 1 d . . . . .
H12A H 0.3170 0.5033 0.3445 0.083 Uiso 1 1 calc GR . . . .
H12B H 0.2186 0.4471 0.3967 0.083 Uiso 1 1 calc GR . . . .
H12C H 0.3240 0.3875 0.3625 0.083 Uiso 1 1 calc GR . . . .
C13 C 0.5947(4) 0.0860(3) 0.5543(3) 0.0342(11) Uani 1 1 d . . . . .
H13A H 0.5249 0.0723 0.5880 0.041 Uiso 1 1 calc R . . . .
H13B H 0.6364 0.0228 0.5510 0.041 Uiso 1 1 calc R . . . .
C14 C 0.6465(4) 0.1328(3) 0.5875(3) 0.0327(11) Uani 1 1 d . . . . .
C15 C 0.7473(4) 0.2262(3) 0.5877(3) 0.0320(10) Uani 1 1 d . . . . .
C16 C 0.8160(4) 0.2929(4) 0.5689(3) 0.0402(12) Uani 1 1 d . . . . .
H16 H 0.8447 0.3298 0.5162 0.048 Uiso 1 1 calc R . . . .
C17 C 0.8404(5) 0.3030(5) 0.6299(4) 0.0506(15) Uani 1 1 d . . . . .
H17 H 0.8861 0.3489 0.6188 0.061 Uiso 1 1 calc R . . . .
C18 C 0.8008(5) 0.2485(5) 0.7077(4) 0.0528(15) Uani 1 1 d . . . . .
H18 H 0.8215 0.2572 0.7479 0.063 Uiso 1 1 calc R . . . .
C19 C 0.7323(5) 0.1821(4) 0.7278(3) 0.0464(14) Uani 1 1 d . . . . .
H19 H 0.7047 0.1452 0.7808 0.056 Uiso 1 1 calc R . . . .
C20 C 0.7060(4) 0.1723(4) 0.6661(3) 0.0379(12) Uani 1 1 d . . . . .
C21 C 0.5837(5) 0.0412(4) 0.7321(3) 0.0509(14) Uani 1 1 d D . . . .
H21A H 0.6313 0.0004 0.7668 0.061 Uiso 0.573(5) 1 calc R . P A 1
H21B H 0.5608 -0.0034 0.7143 0.061 Uiso 0.573(5) 1 calc R . P A 1
H21C H 0.6168 0.0214 0.7766 0.061 Uiso 0.427(5) 1 calc R . P A 2
H21D H 0.5860 -0.0186 0.7201 0.061 Uiso 0.427(5) 1 calc R . P A 2
C21A C 0.4900(9) 0.0868(9) 0.7788(6) 0.0509(14) Uani 0.573(5) 1 d D . P A 1
H21E H 0.5116 0.1314 0.7965 0.076 Uiso 0.573(5) 1 calc GR . P A 1
H21F H 0.4571 0.0346 0.8243 0.076 Uiso 0.573(5) 1 calc GR . P A 1
H21G H 0.4402 0.1240 0.7460 0.076 Uiso 0.573(5) 1 calc GR . P A 1
C21B C 0.4714(10) 0.0851(12) 0.7546(9) 0.0509(14) Uani 0.427(5) 1 d D . P A 2
H21H H 0.4692 0.1432 0.7679 0.076 Uiso 0.427(5) 1 calc GR . P A 2
H21I H 0.4339 0.0359 0.7998 0.076 Uiso 0.427(5) 1 calc GR . P A 2
H21J H 0.4387 0.1045 0.7105 0.076 Uiso 0.427(5) 1 calc GR . P A 2
C22 C 0.6535(4) 0.1180(4) 0.2812(3) 0.0414(12) Uani 1 1 d . . . . .
H22A H 0.7124 0.0673 0.2967 0.050 Uiso 1 1 calc R . . . .
H22B H 0.5966 0.0834 0.2855 0.050 Uiso 1 1 calc R . . . .
C23 C 0.5993(5) 0.2249(5) 0.1596(4) 0.0499(14) Uani 1 1 d . . . . .
H23A H 0.6243 0.2344 0.1032 0.060 Uiso 1 1 calc R . . . .
H23B H 0.5459 0.1797 0.1825 0.060 Uiso 1 1 calc R . . . .
C24 C 0.5542(5) 0.3204(5) 0.1700(3) 0.0512(5) Uani 1 1 d . . . . .
C25 C 0.5391(4) 0.4570(4) 0.1910(3) 0.0512(5) Uani 1 1 d D . . . .
C26 C 0.5485(4) 0.5349(4) 0.2093(3) 0.0512(5) Uani 1 1 d D . . . .
H26 H 0.6007 0.5265 0.2361 0.061 Uiso 0.573(5) 1 calc R . P A 1
H26A H 0.6086 0.5386 0.2234 0.061 Uiso 0.427(5) 1 calc R . P A 2
C27A C 0.4879(7) 0.6227(6) 0.1914(6) 0.0512(5) Uani 0.573(5) 1 d D . P A 1
H27A H 0.5023 0.6775 0.1991 0.061 Uiso 0.573(5) 1 calc R . P A 1
C28A C 0.4058(8) 0.6301(8) 0.1623(6) 0.0512(5) Uani 0.573(5) 1 d D . P A 1
H28A H 0.3600 0.6904 0.1520 0.061 Uiso 0.573(5) 1 calc R . P A 1
C29A C 0.3862(7) 0.5535(6) 0.1468(6) 0.0512(5) Uani 0.573(5) 1 d D . P A 1
H29A H 0.3287 0.5616 0.1252 0.061 Uiso 0.573(5) 1 calc R . P A 1
C27B C 0.4610(8) 0.6100(8) 0.2056(8) 0.0512(5) Uani 0.427(5) 1 d D . P A 2
H27B H 0.4598 0.6629 0.2223 0.061 Uiso 0.427(5) 1 calc R . P A 2
C28B C 0.3776(10) 0.6087(10) 0.1784(8) 0.0512(5) Uani 0.427(5) 1 d D . P A 2
H28B H 0.3260 0.6647 0.1690 0.061 Uiso 0.427(5) 1 calc R . P A 2
C29B C 0.3696(8) 0.5282(8) 0.1655(8) 0.0512(5) Uani 0.427(5) 1 d D . P A 2
H29B H 0.3068 0.5196 0.1579 0.061 Uiso 0.427(5) 1 calc R . P A 2
C30 C 0.4534(4) 0.4613(4) 0.1636(3) 0.0512(5) Uani 1 1 d D . . . .
C31 C 0.3934(6) 0.3463(8) 0.1211(5) 0.084(2) Uani 1 1 d . . . . .
H31A H 0.3219 0.3761 0.1394 0.101 Uiso 0.573(5) 1 calc R . P A 1
H31B H 0.3950 0.2737 0.1420 0.101 Uiso 0.573(5) 1 calc R . P A 1
H31C H 0.3224 0.3537 0.1538 0.101 Uiso 0.427(5) 1 calc R . P A 2
H31D H 0.4127 0.2760 0.1255 0.101 Uiso 0.427(5) 1 calc R . P A 2
C32A C 0.4208(12) 0.3816(17) 0.0315(11) 0.084(2) Uani 0.573(5) 1 d . . P A 1
H32A H 0.4491 0.4443 0.0106 0.126 Uiso 0.573(5) 1 calc GR . P A 1
H32B H 0.3580 0.3909 0.0127 0.126 Uiso 0.573(5) 1 calc GR . P A 1
H32C H 0.4727 0.3321 0.0138 0.126 Uiso 0.573(5) 1 calc GR . P A 1
C32B C 0.3926(16) 0.410(2) 0.0344(15) 0.084(2) Uani 0.427(5) 1 d . . P A 2
H32D H 0.3722 0.4799 0.0296 0.126 Uiso 0.427(5) 1 calc GR . P A 2
H32E H 0.3428 0.3893 0.0175 0.126 Uiso 0.427(5) 1 calc GR . P A 2
H32F H 0.4622 0.4019 0.0013 0.126 Uiso 0.427(5) 1 calc GR . P A 2
C33 C 0.7722(5) 0.1258(4) 0.1568(3) 0.0475(14) Uani 1 1 d . . . . .
H33A H 0.7749 0.1541 0.1000 0.057 Uiso 1 1 calc R . . . .
H33B H 0.7608 0.0559 0.1760 0.057 Uiso 1 1 calc R . . . .
C34 C 0.8711(4) 0.1330(4) 0.1719(3) 0.0455(13) Uani 1 1 d . . . . .
C35 C 0.9828(4) 0.1900(4) 0.1996(3) 0.0470(14) Uani 1 1 d . . . . .
C36 C 1.0334(5) 0.2425(5) 0.2228(4) 0.0572(16) Uani 1 1 d . . . . .
H36 H 0.9964 0.2920 0.2444 0.069 Uiso 1 1 calc R . . . .
C37 C 1.1379(5) 0.2189(5) 0.2127(4) 0.0667(19) Uani 1 1 d . . . . .
H37 H 1.1752 0.2529 0.2274 0.080 Uiso 1 1 calc R . . . .
C38 C 1.1918(6) 0.1463(6) 0.1814(5) 0.079(2) Uani 1 1 d . . . . .
H38 H 1.2650 0.1325 0.1755 0.095 Uiso 1 1 calc R . . . .
C39 C 1.1450(6) 0.0940(6) 0.1587(5) 0.076(2) Uani 1 1 d . . . . .
H39 H 1.1833 0.0446 0.1373 0.092 Uiso 1 1 calc R . . . .
C40 C 1.0364(5) 0.1173(5) 0.1688(4) 0.0552(16) Uani 1 1 d . . . . .
C41 C 0.9853(6) 0.0032(6) 0.1181(5) 0.080(2) Uani 1 1 d . . . . .
H41A H 1.0471 0.0151 0.0739 0.096 Uiso 1 1 calc R . . . .
H41B H 0.9257 0.0068 0.0969 0.096 Uiso 1 1 calc R . . . .
C42 C 1.0042(8) -0.0977(6) 0.1745(6) 0.105(3) Uani 1 1 d . . . . .
H42A H 1.0111 -0.1463 0.1496 0.157 Uiso 1 1 calc GR . . . .
H42B H 0.9457 -0.1088 0.2203 0.157 Uiso 1 1 calc GR . . . .
H42C H 1.0684 -0.1049 0.1909 0.157 Uiso 1 1 calc GR . . . .
C43 C 0.9025(4) 0.0762(4) 0.4071(3) 0.0345(11) Uani 1 1 d . . . . .
H43 H 0.9379 0.1303 0.3711 0.041 Uiso 1 1 calc R . . . .
C44 C 0.9088(5) -0.0994(4) 0.4754(4) 0.0625(19) Uani 1 1 d . . . . .
H44A H 0.8420 -0.0803 0.5072 0.094 Uiso 1 1 calc GR . . . .
H44B H 0.9556 -0.1411 0.5095 0.094 Uiso 1 1 calc GR . . . .
H44C H 0.8978 -0.1361 0.4459 0.094 Uiso 1 1 calc GR . . . .
C45 C 1.0640(4) -0.0258(5) 0.3816(4) 0.0590(17) Uani 1 1 d . . . . .
H45A H 1.0720 -0.0659 0.3492 0.089 Uiso 1 1 calc GR . . . .
H45B H 1.1060 -0.0598 0.4207 0.089 Uiso 1 1 calc GR . . . .
H45C H 1.0874 0.0384 0.3484 0.089 Uiso 1 1 calc GR . . . .
C46 C 0.8283(7) 0.4185(7) 0.0422(5) 0.0813(17) Uani 1 1 d D . . . .
H46 H 0.8319 0.4690 0.0600 0.098 Uiso 0.573(5) 1 calc R . P A 1
H46A H 0.8134 0.4767 0.0552 0.098 Uiso 0.427(5) 1 calc R . P A 2
C47A C 0.9029(13) 0.5240(11) -0.0889(8) 0.0813(17) Uani 0.573(5) 1 d D . P A 1
H47A H 0.9259 0.5198 -0.1414 0.122 Uiso 0.573(5) 1 calc R . P A 1
H47B H 0.8471 0.5794 -0.0884 0.122 Uiso 0.573(5) 1 calc R . P A 1
H47C H 0.9615 0.5343 -0.0740 0.122 Uiso 0.573(5) 1 calc R . P A 1
C47B C 0.9576(16) 0.4950(15) -0.0804(11) 0.0813(17) Uani 0.427(5) 1 d D . P A 2
H47D H 0.9922 0.4786 -0.1277 0.122 Uiso 0.427(5) 1 calc R . P A 2
H47E H 0.9170 0.5607 -0.0946 0.122 Uiso 0.427(5) 1 calc R . P A 2
H47F H 1.0100 0.4946 -0.0543 0.122 Uiso 0.427(5) 1 calc R . P A 2
C48A C 0.8631(13) 0.3565(11) -0.0644(9) 0.0813(17) Uani 0.573(5) 1 d D . P A 1
H48A H 0.8924 0.3788 -0.1210 0.122 Uiso 0.573(5) 1 calc R . P A 1
H48B H 0.9047 0.2953 -0.0390 0.122 Uiso 0.573(5) 1 calc R . P A 1
H48C H 0.7914 0.3444 -0.0539 0.122 Uiso 0.573(5) 1 calc R . P A 1
C48B C 0.9116(17) 0.3339(15) -0.0516(12) 0.0813(17) Uani 0.427(5) 1 d D . P A 2
H48D H 0.9568 0.3486 -0.1042 0.122 Uiso 0.427(5) 1 calc R . P A 2
H48E H 0.9465 0.2787 -0.0147 0.122 Uiso 0.427(5) 1 calc R . P A 2
H48F H 0.8464 0.3161 -0.0514 0.122 Uiso 0.427(5) 1 calc R . P A 2
F1 F 0.2604(2) 0.1018(2) 0.3558(2) 0.0511(8) Uani 1 1 d D . . . .
F2 F 0.3347(3) 0.1623(3) 0.4162(3) 0.0786(12) Uani 1 1 d D . . . .
F3A F 0.4170(8) 0.1595(15) 0.3029(7) 0.076(4) Uani 0.573(5) 1 d D . P A 1
F3B F 0.3935(13) 0.181(2) 0.2796(9) 0.076(4) Uani 0.427(5) 1 d D . P A 2
F4A F 0.2769(8) 0.2727(7) 0.3048(9) 0.067(3) Uani 0.573(5) 1 d D . P A 1
F4B F 0.2413(11) 0.2595(10) 0.3313(13) 0.067(3) Uani 0.427(5) 1 d D . P A 2
B1 B 0.3143(5) 0.1765(4) 0.3455(4) 0.0536(18) Uani 1 1 d D . . . .
F5 F 0.1777(4) 0.0761(3) 0.6702(3) 0.0857(10) Uani 1 1 d D . . . .
F6A F 0.2172(8) 0.2382(5) 0.6185(6) 0.0857(10) Uani 0.573(5) 1 d D . P A 1
F6B F 0.2049(11) 0.2249(7) 0.5979(8) 0.0857(10) Uani 0.427(5) 1 d D . P A 2
F7A F 0.3474(7) 0.1132(7) 0.6319(7) 0.0857(10) Uani 0.573(5) 1 d D . P A 1
F7B F 0.3332(9) 0.1020(9) 0.6142(9) 0.0857(10) Uani 0.427(5) 1 d D . P A 2
F8A F 0.2361(7) 0.1650(6) 0.7218(5) 0.0857(10) Uani 0.573(5) 1 d D . P A 1
F8B F 0.2434(10) 0.1201(8) 0.7375(6) 0.0857(10) Uani 0.427(5) 1 d D . P A 2
B2 B 0.2434(6) 0.1424(5) 0.6574(5) 0.079(2) Uani 1 1 d D . . . .
F9A F 0.6937(14) 0.2154(10) 0.9875(7) 0.1378(19) Uani 0.573(5) 1 d D . P A 1
F9B F 0.7145(18) 0.2028(14) 0.9683(9) 0.1378(19) Uani 0.427(5) 1 d D . P A 2
F10A F 0.7372(11) 0.1026(10) 0.9163(6) 0.1378(19) Uani 0.573(5) 1 d D . P A 1
F10B F 0.6660(15) 0.0990(14) 0.9243(8) 0.1378(19) Uani 0.427(5) 1 d D . P A 2
F11A F 0.8409(10) 0.1132(10) 0.9869(6) 0.1378(19) Uani 0.573(5) 1 d D . P A 1
F11B F 0.7719(14) 0.0279(13) 1.0152(8) 0.1378(19) Uani 0.427(5) 1 d D . P A 2
F12A F 0.6792(11) 0.0551(9) 1.0503(6) 0.1378(19) Uani 0.573(5) 1 d D . P A 1
F12B F 0.6145(14) 0.1039(14) 1.0434(8) 0.1378(19) Uani 0.427(5) 1 d D . P A 2
B3A B 0.7387(11) 0.1216(10) 0.9810(8) 0.079(2) Uani 0.573(5) 1 d D . P A 1
B3B B 0.7010(13) 0.1049(13) 0.9826(10) 0.079(2) Uani 0.427(5) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.988(3) . ?
Fe1 O2 1.877(3) . ?
Fe1 O3 2.046(3) . ?
Fe1 N1 2.251(4) . ?
Fe1 N2 2.066(4) . ?
Fe1 N4 2.099(4) . ?
Fe2 S1 2.1827(19) . ?
Fe2 O1 2.011(3) . ?
Fe2 O4 2.059(4) . ?
Fe2 N6 2.265(4) . ?
Fe2 N7 2.072(5) . ?
Fe2 N9 2.060(4) . ?
S1 H1 1.2000 . ?
O1 C1 1.437(6) . ?
O2 H2A 0.8738 . ?
O2 H2B 0.8737 . ?
O3 C43 1.257(6) . ?
O4 C46 1.199(9) . ?
N1 C2 1.471(6) . ?
N1 C3 1.490(6) . ?
N1 C13 1.491(6) . ?
N2 C4 1.320(6) . ?
N2 C5 1.398(6) . ?
N3 C4 1.332(6) . ?
N3 C10 1.388(8) . ?
N3 C11 1.469(7) . ?
N4 C14 1.327(6) . ?
N4 C15 1.376(6) . ?
N5 C14 1.340(6) . ?
N5 C20 1.392(7) . ?
N5 C21 1.483(7) . ?
N6 C22 1.479(7) . ?
N6 C23 1.481(7) . ?
N6 C33 1.481(7) . ?
N7 C24 1.318(8) . ?
N7 C25 1.395(7) . ?
N8 C24 1.345(8) . ?
N8 C30 1.393(7) . ?
N8 C31 1.447(9) . ?
N9 C34 1.316(7) . ?
N9 C35 1.401(7) . ?
N10 C34 1.353(7) . ?
N10 C40 1.396(9) . ?
N10 C41 1.455(9) . ?
N11 C43 1.291(6) . ?
N11 C44 1.459(7) . ?
N11 C45 1.459(7) . ?
N12A C46 1.327(13) . ?
N12A C47A 1.451(12) . ?
N12A C48A 1.471(13) . ?
N12B C46 1.332(15) . ?
N12B C47B 1.454(14) . ?
N12B C48B 1.487(14) . ?
C1 H1A 1.0000 . ?
C1 C2 1.525(7) . ?
C1 C22 1.517(7) . ?
C2 H2C 0.9900 . ?
C2 H2D 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.497(6) . ?
C5 C6 1.376(7) . ?
C5 C10 1.398(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.392(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.402(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.362(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.380(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.522(8) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.486(7) . ?
C15 C16 1.392(7) . ?
C15 C20 1.405(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.365(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.393(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.379(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.391(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 H21C 0.9900 . ?
C21 H21D 0.9900 . ?
C21 C21A 1.506(10) . ?
C21 C21B 1.517(13) . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C21A H21G 0.9800 . ?
C21B H21H 0.9800 . ?
C21B H21I 0.9800 . ?
C21B H21J 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.470(8) . ?
C25 C26 1.371(7) . ?
C25 C30 1.389(7) . ?
C26 H26 0.9500 . ?
C26 H26A 0.9500 . ?
C26 C27A 1.346(8) . ?
C26 C27B 1.425(9) . ?
C27A H27A 0.9500 . ?
C27A C28A 1.351(8) . ?
C28A H28A 0.9500 . ?
C28A C29A 1.376(8) . ?
C29A H29A 0.9500 . ?
C29A C30 1.436(8) . ?
C27B H27B 0.9500 . ?
C27B C28B 1.383(10) . ?
C28B H28B 0.9500 . ?
C28B C29B 1.342(10) . ?
C29B H29B 0.9500 . ?
C29B C30 1.327(9) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 H31C 0.9900 . ?
C31 H31D 0.9900 . ?
C31 C32A 1.53(2) . ?
C31 C32B 1.56(3) . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.489(8) . ?
C35 C36 1.404(9) . ?
C35 C40 1.382(9) . ?
C36 H36 0.9500 . ?
C36 C37 1.354(9) . ?
C37 H37 0.9500 . ?
C37 C38 1.388(12) . ?
C38 H38 0.9500 . ?
C38 C39 1.358(12) . ?
C39 H39 0.9500 . ?
C39 C40 1.407(9) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.482(12) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46 0.9500 . ?
C46 H46A 0.9500 . ?
C47A H47A 0.9800 . ?
C47A H47B 0.9800 . ?
C47A H47C 0.9800 . ?
C47B H47D 0.9800 . ?
C47B H47E 0.9800 . ?
C47B H47F 0.9800 . ?
C48A H48A 0.9800 . ?
C48A H48B 0.9800 . ?
C48A H48C 0.9800 . ?
C48B H48D 0.9800 . ?
C48B H48E 0.9800 . ?
C48B H48F 0.9800 . ?
F1 B1 1.388(7) . ?
F2 B1 1.381(7) . ?
F3A B1 1.413(11) . ?
F3B B1 1.383(13) . ?
F4A B1 1.391(10) . ?
F4B B1 1.381(12) . ?
F5 B2 1.384(8) . ?
F6A B2 1.340(10) . ?
F6B B2 1.425(11) . ?
F7A B2 1.375(10) . ?
F7B B2 1.405(12) . ?
F8A B2 1.365(10) . ?
F8B B2 1.431(11) . ?
F9A B3A 1.421(12) . ?
F9B B3B 1.416(14) . ?
F10A B3A 1.375(12) . ?
F10B B3B 1.370(13) . ?
F11A B3A 1.398(12) . ?
F11B B3B 1.383(13) . ?
F12A B3A 1.449(12) . ?
F12B B3B 1.384(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 O3 89.83(14) . . ?
O1 Fe1 N1 80.03(14) . . ?
O1 Fe1 N2 90.17(14) . . ?
O1 Fe1 N4 155.67(15) . . ?
O2 Fe1 O1 106.04(14) . . ?
O2 Fe1 O3 94.32(14) . . ?
O2 Fe1 N1 173.89(14) . . ?
O2 Fe1 N2 101.17(14) . . ?
O2 Fe1 N4 98.09(15) . . ?
O3 Fe1 N1 84.88(14) . . ?
O3 Fe1 N2 163.88(15) . . ?
O3 Fe1 N4 85.24(14) . . ?
N2 Fe1 N1 79.25(15) . . ?
N2 Fe1 N4 88.15(15) . . ?
N4 Fe1 N1 75.81(15) . . ?
S1 Fe2 N6 177.76(13) . . ?
O1 Fe2 S1 99.87(10) . . ?
O1 Fe2 O4 165.06(16) . . ?
O1 Fe2 N6 82.11(14) . . ?
O1 Fe2 N7 92.75(16) . . ?
O1 Fe2 N9 93.05(15) . . ?
O4 Fe2 S1 95.05(14) . . ?
O4 Fe2 N6 82.99(17) . . ?
O4 Fe2 N7 84.88(18) . . ?
O4 Fe2 N9 82.29(17) . . ?
N7 Fe2 S1 101.91(16) . . ?
N7 Fe2 N6 76.86(19) . . ?
N9 Fe2 S1 104.92(14) . . ?
N9 Fe2 N6 75.95(17) . . ?
N9 Fe2 N7 151.1(2) . . ?
Fe2 S1 H1 109.5 . . ?
Fe1 O1 Fe2 132.08(17) . . ?
C1 O1 Fe1 117.1(3) . . ?
C1 O1 Fe2 110.6(3) . . ?
Fe1 O2 H2A 109.9 . . ?
Fe1 O2 H2B 109.4 . . ?
H2A O2 H2B 104.2 . . ?
C43 O3 Fe1 124.4(3) . . ?
C46 O4 Fe2 130.5(5) . . ?
C2 N1 Fe1 101.9(3) . . ?
C2 N1 C3 112.2(4) . . ?
C2 N1 C13 112.2(4) . . ?
C3 N1 Fe1 110.6(3) . . ?
C3 N1 C13 111.3(4) . . ?
C13 N1 Fe1 108.2(3) . . ?
C4 N2 Fe1 116.3(3) . . ?
C4 N2 C5 106.3(4) . . ?
C5 N2 Fe1 137.3(3) . . ?
C4 N3 C10 107.3(4) . . ?
C4 N3 C11 127.4(4) . . ?
C10 N3 C11 125.3(4) . . ?
C14 N4 Fe1 116.5(3) . . ?
C14 N4 C15 106.3(4) . . ?
C15 N4 Fe1 137.2(3) . . ?
C14 N5 C20 107.6(4) . . ?
C14 N5 C21 127.5(5) . . ?
C20 N5 C21 124.8(5) . . ?
C22 N6 Fe2 103.0(3) . . ?
C22 N6 C23 112.2(4) . . ?
C22 N6 C33 109.5(4) . . ?
C23 N6 Fe2 109.7(3) . . ?
C23 N6 C33 112.5(4) . . ?
C33 N6 Fe2 109.5(3) . . ?
C24 N7 Fe2 116.2(4) . . ?
C24 N7 C25 106.0(5) . . ?
C25 N7 Fe2 136.9(4) . . ?
C24 N8 C30 106.7(5) . . ?
C24 N8 C31 128.4(6) . . ?
C30 N8 C31 124.9(6) . . ?
C34 N9 Fe2 116.6(4) . . ?
C34 N9 C35 106.0(5) . . ?
C35 N9 Fe2 135.2(4) . . ?
C34 N10 C40 105.4(5) . . ?
C34 N10 C41 128.0(6) . . ?
C40 N10 C41 126.6(6) . . ?
C43 N11 C44 122.4(4) . . ?
C43 N11 C45 121.0(5) . . ?
C45 N11 C44 116.6(4) . . ?
C46 N12A C47A 122.2(13) . . ?
C46 N12A C48A 120.0(12) . . ?
C47A N12A C48A 117.7(11) . . ?
C46 N12B C47B 128.0(16) . . ?
C46 N12B C48B 119.5(15) . . ?
C47B N12B C48B 111.0(14) . . ?
O1 C1 H1A 109.7 . . ?
O1 C1 C2 110.4(4) . . ?
O1 C1 C22 108.0(4) . . ?
C2 C1 H1A 109.7 . . ?
C22 C1 H1A 109.7 . . ?
C22 C1 C2 109.5(4) . . ?
N1 C2 C1 109.6(4) . . ?
N1 C2 H2C 109.7 . . ?
N1 C2 H2D 109.7 . . ?
C1 C2 H2C 109.7 . . ?
C1 C2 H2D 109.7 . . ?
H2C C2 H2D 108.2 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
N1 C3 C4 110.9(4) . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
N2 C4 N3 112.6(4) . . ?
N2 C4 C3 122.7(4) . . ?
N3 C4 C3 124.7(4) . . ?
N2 C5 C10 107.5(5) . . ?
C6 C5 N2 131.0(5) . . ?
C6 C5 C10 121.5(5) . . ?
C5 C6 H6 121.5 . . ?
C5 C6 C7 117.0(5) . . ?
C7 C6 H6 121.5 . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.9(6) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.9(5) . . ?
C9 C8 H8 119.1 . . ?
C8 C9 H9 121.3 . . ?
C8 C9 C10 117.4(6) . . ?
C10 C9 H9 121.3 . . ?
N3 C10 C5 106.2(5) . . ?
C9 C10 N3 132.4(6) . . ?
C9 C10 C5 121.4(6) . . ?
N3 C11 H11A 109.4 . . ?
N3 C11 H11B 109.4 . . ?
N3 C11 C12 111.3(5) . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 H13A 110.2 . . ?
N1 C13 H13B 110.2 . . ?
H13A C13 H13B 108.5 . . ?
C14 C13 N1 107.5(4) . . ?
C14 C13 H13A 110.2 . . ?
C14 C13 H13B 110.2 . . ?
N4 C14 N5 112.1(5) . . ?
N4 C14 C13 120.0(4) . . ?
N5 C14 C13 127.8(4) . . ?
N4 C15 C16 130.5(5) . . ?
N4 C15 C20 108.9(4) . . ?
C16 C15 C20 120.5(5) . . ?
C15 C16 H16 121.5 . . ?
C17 C16 C15 116.9(6) . . ?
C17 C16 H16 121.5 . . ?
C16 C17 H17 118.7 . . ?
C16 C17 C18 122.6(6) . . ?
C18 C17 H17 118.7 . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.5(6) . . ?
C19 C18 H18 119.2 . . ?
C18 C19 H19 121.9 . . ?
C18 C19 C20 116.2(5) . . ?
C20 C19 H19 121.9 . . ?
N5 C20 C15 105.1(4) . . ?
C19 C20 N5 132.8(5) . . ?
C19 C20 C15 122.1(5) . . ?
N5 C21 H21A 108.7 . . ?
N5 C21 H21B 108.7 . . ?
N5 C21 H21C 109.5 . . ?
N5 C21 H21D 109.5 . . ?
N5 C21 C21A 114.1(6) . . ?
N5 C21 C21B 110.5(7) . . ?
H21A C21 H21B 107.6 . . ?
H21C C21 H21D 108.1 . . ?
C21A C21 H21A 108.7 . . ?
C21A C21 H21B 108.7 . . ?
C21B C21 H21C 109.5 . . ?
C21B C21 H21D 109.5 . . ?
C21 C21A H21E 109.5 . . ?
C21 C21A H21F 109.5 . . ?
C21 C21A H21G 109.5 . . ?
H21E C21A H21F 109.5 . . ?
H21E C21A H21G 109.5 . . ?
H21F C21A H21G 109.5 . . ?
C21 C21B H21H 109.5 . . ?
C21 C21B H21I 109.5 . . ?
C21 C21B H21J 109.5 . . ?
H21H C21B H21I 109.5 . . ?
H21H C21B H21J 109.5 . . ?
H21I C21B H21J 109.5 . . ?
N6 C22 C1 112.4(4) . . ?
N6 C22 H22A 109.1 . . ?
N6 C22 H22B 109.1 . . ?
C1 C22 H22A 109.1 . . ?
C1 C22 H22B 109.1 . . ?
H22A C22 H22B 107.9 . . ?
N6 C23 H23A 109.9 . . ?
N6 C23 H23B 109.9 . . ?
H23A C23 H23B 108.3 . . ?
C24 C23 N6 109.0(5) . . ?
C24 C23 H23A 109.9 . . ?
C24 C23 H23B 109.9 . . ?
N7 C24 N8 112.7(6) . . ?
N7 C24 C23 122.8(5) . . ?
N8 C24 C23 124.4(6) . . ?
C26 C25 N7 132.3(5) . . ?
C26 C25 C30 119.3(5) . . ?
C30 C25 N7 108.4(5) . . ?
C25 C26 H26 118.2 . . ?
C25 C26 H26A 122.7 . . ?
C25 C26 C27B 114.7(6) . . ?
C27A C26 C25 123.7(6) . . ?
C27A C26 H26 118.2 . . ?
C27B C26 H26A 122.7 . . ?
C26 C27A H27A 121.2 . . ?
C26 C27A C28A 117.7(8) . . ?
C28A C27A H27A 121.2 . . ?
C27A C28A H28A 118.8 . . ?
C27A C28A C29A 122.4(9) . . ?
C29A C28A H28A 118.8 . . ?
C28A C29A H29A 120.3 . . ?
C28A C29A C30 119.4(8) . . ?
C30 C29A H29A 120.3 . . ?
C26 C27B H27B 118.8 . . ?
C28B C27B C26 122.4(9) . . ?
C28B C27B H27B 118.8 . . ?
C27B C28B H28B 120.0 . . ?
C29B C28B C27B 120.0(10) . . ?
C29B C28B H28B 120.0 . . ?
C28B C29B H29B 121.5 . . ?
C30 C29B C28B 117.0(9) . . ?
C30 C29B H29B 121.5 . . ?
N8 C30 C29A 136.4(6) . . ?
C25 C30 N8 106.2(5) . . ?
C25 C30 C29A 116.9(6) . . ?
C29B C30 N8 127.9(7) . . ?
C29B C30 C25 124.7(6) . . ?
N8 C31 H31A 109.3 . . ?
N8 C31 H31B 109.3 . . ?
N8 C31 H31C 109.0 . . ?
N8 C31 H31D 109.0 . . ?
N8 C31 C32A 111.8(10) . . ?
N8 C31 C32B 113.1(13) . . ?
H31A C31 H31B 107.9 . . ?
H31C C31 H31D 107.8 . . ?
C32A C31 H31A 109.3 . . ?
C32A C31 H31B 109.3 . . ?
C32B C31 H31C 109.0 . . ?
C32B C31 H31D 109.0 . . ?
C31 C32A H32A 109.5 . . ?
C31 C32A H32B 109.5 . . ?
C31 C32A H32C 109.5 . . ?
H32A C32A H32B 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C31 C32B H32D 109.5 . . ?
C31 C32B H32E 109.5 . . ?
C31 C32B H32F 109.5 . . ?
H32D C32B H32E 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
N6 C33 H33A 110.2 . . ?
N6 C33 H33B 110.2 . . ?
N6 C33 C34 107.4(4) . . ?
H33A C33 H33B 108.5 . . ?
C34 C33 H33A 110.2 . . ?
C34 C33 H33B 110.2 . . ?
N9 C34 N10 113.3(5) . . ?
N9 C34 C33 122.1(5) . . ?
N10 C34 C33 124.4(5) . . ?
N9 C35 C36 130.2(6) . . ?
C40 C35 N9 107.9(6) . . ?
C40 C35 C36 121.9(6) . . ?
C35 C36 H36 121.8 . . ?
C37 C36 C35 116.5(7) . . ?
C37 C36 H36 121.8 . . ?
C36 C37 H37 119.2 . . ?
C36 C37 C38 121.7(8) . . ?
C38 C37 H37 119.2 . . ?
C37 C38 H38 118.4 . . ?
C39 C38 C37 123.3(7) . . ?
C39 C38 H38 118.4 . . ?
C38 C39 H39 122.0 . . ?
C38 C39 C40 116.0(7) . . ?
C40 C39 H39 122.0 . . ?
N10 C40 C39 131.8(7) . . ?
C35 C40 N10 107.4(5) . . ?
C35 C40 C39 120.8(7) . . ?
N10 C41 H41A 108.7 . . ?
N10 C41 H41B 108.7 . . ?
N10 C41 C42 114.4(8) . . ?
H41A C41 H41B 107.6 . . ?
C42 C41 H41A 108.7 . . ?
C42 C41 H41B 108.7 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O3 C43 N11 124.8(5) . . ?
O3 C43 H43 117.6 . . ?
N11 C43 H43 117.6 . . ?
N11 C44 H44A 109.5 . . ?
N11 C44 H44B 109.5 . . ?
N11 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N11 C45 H45A 109.5 . . ?
N11 C45 H45B 109.5 . . ?
N11 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O4 C46 N12A 125.1(11) . . ?
O4 C46 N12B 124.6(12) . . ?
O4 C46 H46 117.4 . . ?
O4 C46 H46A 117.7 . . ?
N12A C46 H46 117.4 . . ?
N12B C46 H46A 117.7 . . ?
N12A C47A H47A 109.5 . . ?
N12A C47A H47B 109.5 . . ?
N12A C47A H47C 109.5 . . ?
H47A C47A H47B 109.5 . . ?
H47A C47A H47C 109.5 . . ?
H47B C47A H47C 109.5 . . ?
N12B C47B H47D 109.5 . . ?
N12B C47B H47E 109.5 . . ?
N12B C47B H47F 109.5 . . ?
H47D C47B H47E 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?
N12A C48A H48A 109.5 . . ?
N12A C48A H48B 109.5 . . ?
N12A C48A H48C 109.5 . . ?
H48A C48A H48B 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
N12B C48B H48D 109.5 . . ?
N12B C48B H48E 109.5 . . ?
N12B C48B H48F 109.5 . . ?
H48D C48B H48E 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
F1 B1 F3A 108.8(11) . . ?
F1 B1 F4A 117.5(8) . . ?
F2 B1 F1 108.6(5) . . ?
F2 B1 F3A 99.3(7) . . ?
F2 B1 F3B 121.4(11) . . ?
F2 B1 F4A 115.5(9) . . ?
F3B B1 F1 105.4(15) . . ?
F4A B1 F3A 105.3(9) . . ?
F4B B1 F1 103.0(10) . . ?
F4B B1 F2 105.9(12) . . ?
F4B B1 F3B 110.9(13) . . ?
F5 B2 F6B 99.8(7) . . ?
F5 B2 F7B 98.6(7) . . ?
F5 B2 F8B 97.3(7) . . ?
F6A B2 F5 118.5(7) . . ?
F6A B2 F7A 110.9(9) . . ?
F6A B2 F8A 89.6(8) . . ?
F6B B2 F8B 135.7(9) . . ?
F7A B2 F5 115.2(6) . . ?
F7B B2 F6B 102.4(10) . . ?
F7B B2 F8B 115.0(10) . . ?
F8A B2 F5 113.6(7) . . ?
F8A B2 F7A 105.6(8) . . ?
F9A B3A F12A 102.2(12) . . ?
F10A B3A F9A 119.3(13) . . ?
F10A B3A F11A 110.8(12) . . ?
F10A B3A F12A 109.4(11) . . ?
F11A B3A F9A 103.3(12) . . ?
F11A B3A F12A 111.4(13) . . ?
F10B B3B F9B 111.7(16) . . ?
F10B B3B F11B 117.5(15) . . ?
F10B B3B F12B 105.8(14) . . ?
F11B B3B F9B 118.9(17) . . ?
F11B B3B F12B 104.8(14) . . ?
F12B B3B F9B 94.0(16) . . ?

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
Fe1 O1 C1 C2 -17.5(5) . . . . ?
Fe1 O1 C1 C22 -137.1(3) . . . . ?
Fe1 O3 C43 N11 176.6(4) . . . . ?
Fe1 N1 C2 C1 -47.3(4) . . . . ?
Fe1 N1 C3 C4 -0.5(5) . . . . ?
Fe1 N1 C13 C14 35.8(4) . . . . ?
Fe1 N2 C4 N3 -176.0(3) . . . . ?
Fe1 N2 C4 C3 6.7(6) . . . . ?
Fe1 N2 C5 C6 -5.3(9) . . . . ?
Fe1 N2 C5 C10 175.4(4) . . . . ?
Fe1 N4 C14 N5 178.2(3) . . . . ?
Fe1 N4 C14 C13 0.4(5) . . . . ?
Fe1 N4 C15 C16 2.0(8) . . . . ?
Fe1 N4 C15 C20 -177.5(3) . . . . ?
Fe2 O1 C1 C2 167.8(3) . . . . ?
Fe2 O1 C1 C22 48.2(4) . . . . ?
Fe2 O4 C46 N12A 170.8(10) . . . . ?
Fe2 O4 C46 N12B 151.8(13) . . . . ?
Fe2 N6 C22 C1 31.5(5) . . . . ?
Fe2 N6 C23 C24 -23.2(6) . . . . ?
Fe2 N6 C33 C34 27.8(5) . . . . ?
Fe2 N7 C24 N8 -171.5(4) . . . . ?
Fe2 N7 C24 C23 4.3(8) . . . . ?
Fe2 N7 C25 C26 -11.7(10) . . . . ?
Fe2 N7 C25 C30 168.5(4) . . . . ?
Fe2 N9 C34 N10 165.7(4) . . . . ?
Fe2 N9 C34 C33 -8.5(7) . . . . ?
Fe2 N9 C35 C36 17.3(9) . . . . ?
Fe2 N9 C35 C40 -161.9(4) . . . . ?
O1 C1 C2 N1 45.6(5) . . . . ?
O1 C1 C22 N6 -54.4(6) . . . . ?
N1 C3 C4 N2 -3.9(7) . . . . ?
N1 C3 C4 N3 179.0(4) . . . . ?
N1 C13 C14 N4 -25.8(6) . . . . ?
N1 C13 C14 N5 156.8(4) . . . . ?
N2 C5 C6 C7 -179.0(5) . . . . ?
N2 C5 C10 N3 -0.1(6) . . . . ?
N2 C5 C10 C9 179.6(5) . . . . ?
N4 C15 C16 C17 -179.5(5) . . . . ?
N4 C15 C20 N5 -0.3(5) . . . . ?
N4 C15 C20 C19 178.8(4) . . . . ?
N6 C23 C24 N7 14.2(8) . . . . ?
N6 C23 C24 N8 -170.6(5) . . . . ?
N6 C33 C34 N9 -14.8(8) . . . . ?
N6 C33 C34 N10 171.7(5) . . . . ?
N7 C25 C26 C27A 169.7(8) . . . . ?
N7 C25 C26 C27B -173.5(8) . . . . ?
N7 C25 C30 N8 0.3(6) . . . . ?
N7 C25 C30 C29A -172.5(6) . . . . ?
N7 C25 C30 C29B 168.1(9) . . . . ?
N9 C35 C36 C37 -178.6(6) . . . . ?
N9 C35 C40 N10 0.3(7) . . . . ?
N9 C35 C40 C39 178.7(6) . . . . ?
C2 N1 C3 C4 -113.5(5) . . . . ?
C2 N1 C13 C14 147.5(4) . . . . ?
C2 C1 C22 N6 -174.6(4) . . . . ?
C3 N1 C2 C1 71.0(5) . . . . ?
C3 N1 C13 C14 -85.9(4) . . . . ?
C4 N2 C5 C6 178.8(5) . . . . ?
C4 N2 C5 C10 -0.5(5) . . . . ?
C4 N3 C10 C5 0.6(6) . . . . ?
C4 N3 C10 C9 -179.0(6) . . . . ?
C4 N3 C11 C12 -94.4(6) . . . . ?
C5 N2 C4 N3 0.9(5) . . . . ?
C5 N2 C4 C3 -176.4(5) . . . . ?
C5 C6 C7 C8 0.0(8) . . . . ?
C6 C5 C10 N3 -179.4(5) . . . . ?
C6 C5 C10 C9 0.2(8) . . . . ?
C6 C7 C8 C9 -0.7(9) . . . . ?
C7 C8 C9 C10 1.1(9) . . . . ?
C8 C9 C10 N3 178.7(6) . . . . ?
C8 C9 C10 C5 -0.8(9) . . . . ?
C10 N3 C4 N2 -1.0(6) . . . . ?
C10 N3 C4 C3 176.3(5) . . . . ?
C10 N3 C11 C12 82.6(7) . . . . ?
C10 C5 C6 C7 0.2(8) . . . . ?
C11 N3 C4 N2 176.5(5) . . . . ?
C11 N3 C4 C3 -6.2(8) . . . . ?
C11 N3 C10 C5 -176.9(4) . . . . ?
C11 N3 C10 C9 3.5(10) . . . . ?
C13 N1 C2 C1 -162.8(4) . . . . ?
C13 N1 C3 C4 119.9(4) . . . . ?
C14 N4 C15 C16 179.8(5) . . . . ?
C14 N4 C15 C20 0.3(5) . . . . ?
C14 N5 C20 C15 0.2(5) . . . . ?
C14 N5 C20 C19 -178.7(5) . . . . ?
C14 N5 C21 C21A -108.5(8) . . . . ?
C14 N5 C21 C21B -84.1(9) . . . . ?
C15 N4 C14 N5 -0.2(5) . . . . ?
C15 N4 C14 C13 -177.9(4) . . . . ?
C15 C16 C17 C18 1.2(8) . . . . ?
C16 C15 C20 N5 -179.9(4) . . . . ?
C16 C15 C20 C19 -0.7(7) . . . . ?
C16 C17 C18 C19 -1.4(9) . . . . ?
C17 C18 C19 C20 0.5(8) . . . . ?
C18 C19 C20 N5 179.4(5) . . . . ?
C18 C19 C20 C15 0.5(7) . . . . ?
C20 N5 C14 N4 -0.1(5) . . . . ?
C20 N5 C14 C13 177.5(4) . . . . ?
C20 N5 C21 C21A 74.4(9) . . . . ?
C20 N5 C21 C21B 98.8(9) . . . . ?
C20 C15 C16 C17 -0.1(7) . . . . ?
C21 N5 C14 N4 -177.5(4) . . . . ?
C21 N5 C14 C13 0.1(8) . . . . ?
C21 N5 C20 C15 177.8(4) . . . . ?
C21 N5 C20 C19 -1.2(8) . . . . ?
C22 N6 C23 C24 90.6(5) . . . . ?
C22 N6 C33 C34 -84.4(5) . . . . ?
C22 C1 C2 N1 164.3(4) . . . . ?
C23 N6 C22 C1 -86.4(5) . . . . ?
C23 N6 C33 C34 150.0(5) . . . . ?
C24 N7 C25 C26 179.7(7) . . . . ?
C24 N7 C25 C30 -0.1(6) . . . . ?
C24 N8 C30 C25 -0.4(6) . . . . ?
C24 N8 C30 C29A 170.3(9) . . . . ?
C24 N8 C30 C29B -167.6(9) . . . . ?
C24 N8 C31 C32A -90.2(12) . . . . ?
C24 N8 C31 C32B -110.7(12) . . . . ?
C25 N7 C24 N8 -0.1(7) . . . . ?
C25 N7 C24 C23 175.6(5) . . . . ?
C25 C26 C27A C28A 8.1(13) . . . . ?
C25 C26 C27B C28B -5.9(16) . . . . ?
C26 C25 C30 N8 -179.6(5) . . . . ?
C26 C25 C30 C29A 7.7(9) . . . . ?
C26 C25 C30 C29B -11.8(12) . . . . ?
C26 C27A C28A C29A -3.5(16) . . . . ?
C26 C27B C28B C29B 10(2) . . . . ?
C27A C26 C27B C28B 120(3) . . . . ?
C27A C28A C29A C30 1.4(16) . . . . ?
C28A C29A C30 N8 -173.4(8) . . . . ?
C28A C29A C30 C25 -3.5(12) . . . . ?
C28A C29A C30 C29B 116(3) . . . . ?
C27B C26 C27A C28A -55(2) . . . . ?
C27B C28B C29B C30 -14(2) . . . . ?
C28B C29B C30 N8 -179.6(9) . . . . ?
C28B C29B C30 C25 15.2(17) . . . . ?
C28B C29B C30 C29A -55(2) . . . . ?
C30 N8 C24 N7 0.3(7) . . . . ?
C30 N8 C24 C23 -175.4(6) . . . . ?
C30 N8 C31 C32A 88.3(11) . . . . ?
C30 N8 C31 C32B 67.8(13) . . . . ?
C30 C25 C26 C27A -10.4(10) . . . . ?
C30 C25 C26 C27B 6.3(10) . . . . ?
C31 N8 C24 N7 179.0(6) . . . . ?
C31 N8 C24 C23 3.3(10) . . . . ?
C31 N8 C30 C25 -179.1(6) . . . . ?
C31 N8 C30 C29A -8.5(12) . . . . ?
C31 N8 C30 C29B 13.6(12) . . . . ?
C33 N6 C22 C1 148.0(5) . . . . ?
C33 N6 C23 C24 -145.4(5) . . . . ?
C34 N9 C35 C36 179.1(6) . . . . ?
C34 N9 C35 C40 -0.1(6) . . . . ?
C34 N10 C40 C35 -0.3(7) . . . . ?
C34 N10 C40 C39 -178.5(7) . . . . ?
C34 N10 C41 C42 -103.2(9) . . . . ?
C35 N9 C34 N10 -0.1(6) . . . . ?
C35 N9 C34 C33 -174.2(5) . . . . ?
C35 C36 C37 C38 -0.3(10) . . . . ?
C36 C35 C40 N10 -179.1(5) . . . . ?
C36 C35 C40 C39 -0.6(10) . . . . ?
C36 C37 C38 C39 0.0(12) . . . . ?
C37 C38 C39 C40 -0.1(12) . . . . ?
C38 C39 C40 N10 178.4(7) . . . . ?
C38 C39 C40 C35 0.4(11) . . . . ?
C40 N10 C34 N9 0.2(7) . . . . ?
C40 N10 C34 C33 174.2(6) . . . . ?
C40 N10 C41 C42 75.4(10) . . . . ?
C40 C35 C36 C37 0.6(9) . . . . ?
C41 N10 C34 N9 179.0(6) . . . . ?
C41 N10 C34 C33 -6.9(10) . . . . ?
C41 N10 C40 C35 -179.1(6) . . . . ?
C41 N10 C40 C39 2.7(12) . . . . ?
C44 N11 C43 O3 -0.2(9) . . . . ?
C45 N11 C43 O3 178.8(5) . . . . ?
C47A N12A C46 O4 176.5(12) . . . . ?
C47A N12A C46 N12B -90(5) . . . . ?
C47B N12B C46 O4 -162.6(18) . . . . ?
C47B N12B C46 N12A 100(6) . . . . ?
C48A N12A C46 O4 -1(2) . . . . ?
C48A N12A C46 N12B 92(5) . . . . ?
C48B N12B C46 O4 2(3) . . . . ?
C48B N12B C46 N12A -96(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.324 0.176 -0.176 638.9 177.7 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1871398'
_audit_update_record             
;
2018-10-04 deposited with the CCDC.
2019-01-04 downloaded from the CCDC.
;
_audit_creation_date             2018-08-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C49 H63 Cl Fe2 N12 O3, 2(B F4), 2(C3 H7 N O)'
_chemical_formula_sum            'C55 H77 B2 Cl F8 Fe2 N14 O5'
_chemical_formula_weight         1335.07
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.253(3)
_cell_length_b                   15.368(4)
_cell_length_c                   18.420(5)
_cell_angle_alpha                102.748(8)
_cell_angle_beta                 96.655(7)
_cell_angle_gamma                98.924(7)
_cell_volume                     3301.6(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6114
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.12
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.906
_shelx_estimated_absorpt_T_min   0.887
_exptl_absorpt_coefficient_mu    0.557
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.4962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1319 before and 0.0864 after correction.
The Ratio of minimum to maximum transmission is 0.6658.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0961
_diffrn_reflns_av_unetI/netI     0.1393
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30663
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.834
_diffrn_reflns_theta_min         2.197
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker D8VENTURE with PHOTON II Detector'
_diffrn_measurement_method       'phi, omega and kappa scan'
_diffrn_radiation_monochromator  ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source_type              Micro-focus
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6432
_reflns_number_total             12419
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.38A (Bruker, 2016)'
_computing_data_collection       'APEX2 v2017.3-0 (Bruker-Axs,2016)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXD (Sheldrick, 2015)'
_refine_diff_density_max         0.868
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     772
_refine_ls_number_reflns         12419
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1737
_refine_ls_R_factor_gt           0.1013
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1583P)²+4.5634P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2707
_refine_ls_wR_factor_ref         0.3187
_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.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N12-C48B \\sim N12-C48A \\sim N12-C49A \\sim N12-C49B
 with sigma of 0.02
 F8A-B2 \\sim F8B-B2
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C47) = Uanis(C48A) = Uanis(C48B) = Uanis(C49A) = Uanis(C49B)
Uanis(F8A) = Uanis(F8B)
Uanis(F5) = Uanis(F8B) = Uanis(F8A) = Uanis(F7A) = Uanis(F7B)
Uanis(C44) = Uanis(C46B) = Uanis(C46A) = Uanis(C45) = Uanis(N11)
4. Others
 Sof(C46B)=Sof(H46D)=Sof(H46E)=Sof(H46F)=Sof(C48B)=Sof(H48D)=Sof(H48E)=
 Sof(H48F)=Sof(C49B)=Sof(H49D)=Sof(H49E)=Sof(H49F)=1-FVAR(1)
 Sof(C46A)=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C48A)=Sof(H48A)=Sof(H48B)=
 Sof(H48C)=Sof(C49A)=Sof(H49A)=Sof(H49B)=Sof(H49C)=FVAR(1)
 Sof(F7B)=Sof(F8B)=1-FVAR(2)
 Sof(F7A)=Sof(F8A)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C1(H1)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C11(H11A,H11B), C13(H13A,H13B), C21(H21A,H21B),
 C23(H23A,H23B), C24(H24A,H24B), C32(H32A,H32B), C34(H34A,H34B), C42(H42A,H42B)
5.c Me refined with riding coordinates:
 C48A(H48A,H48B,H48C), C48B(H48D,H48E,H48F)
5.d Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C16(H16), C17(H17), C18(H18), C19(H19),
 C27(H27), C28(H28), C29(H29), C30(H30), C37(H37), C38(H38), C39(H39), C40(H40),
  C44(H44), C47(H47), C50(H50), C55(H55)
5.e Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C22(H22A,H22B,H22C), C33(H33A,H33B,H33C), C43(H43A,H43B,
 H43C), C45(H45A,H45B,H45C), C46A(H46A,H46B,H46C), C46B(H46D,H46E,H46F),
 C49A(H49A,H49B,H49C), C49B(H49D,H49E,H49F), C51(H51A,H51B,H51C), C52(H52A,H52B,
 H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.59670(8) 0.84603(7) 0.81307(6) 0.0431(3) Uani 1 1 d . . . . .
Fe2 Fe 0.54522(9) 0.60153(8) 0.75865(6) 0.0456(3) Uani 1 1 d . . . . .
Cl1 Cl 0.40247(15) 0.81921(13) 0.76950(11) 0.0481(5) Uani 1 1 d . . . . .
O1 O 0.6446(4) 0.7271(3) 0.7985(3) 0.0506(13) Uani 1 1 d . . . . .
O2 O 0.3704(4) 0.5881(3) 0.7356(3) 0.0527(14) Uani 1 1 d . . . . .
O3 O 0.5205(6) 0.6065(5) 0.8755(4) 0.0791(19) Uani 1 1 d . . . . .
N1 N 0.7876(5) 0.8954(4) 0.8602(3) 0.0442(15) Uani 1 1 d . . . . .
N2 N 0.6517(5) 0.9399(4) 0.7500(3) 0.0423(14) Uani 1 1 d . . . . .
N3 N 0.7819(5) 1.0427(5) 0.7257(4) 0.0543(17) Uani 1 1 d . . . . .
N4 N 0.6033(5) 0.8856(4) 0.9304(3) 0.0465(15) Uani 1 1 d . . . . .
N5 N 0.6916(6) 0.9556(4) 1.0454(3) 0.0527(16) Uani 1 1 d . . . . .
N6 N 0.7217(5) 0.5632(4) 0.7542(4) 0.0496(16) Uani 1 1 d . . . . .
N7 N 0.5731(5) 0.6053(4) 0.6470(3) 0.0406(14) Uani 1 1 d . . . . .
N8 N 0.6679(5) 0.5678(4) 0.5510(3) 0.0424(14) Uani 1 1 d . . . . .
N9 N 0.5204(5) 0.4531(5) 0.7493(3) 0.0501(16) Uani 1 1 d . . . . .
N10 N 0.5953(7) 0.3334(5) 0.7643(4) 0.064(2) Uani 1 1 d . . . . .
N11 N 0.2028(6) 0.6193(6) 0.7606(6) 0.0814(16) Uani 1 1 d . . . . .
N12 N 0.5509(7) 0.6466(5) 1.0017(4) 0.079(2) Uani 1 1 d D . . . .
C1 C 0.7592(6) 0.7307(5) 0.8003(5) 0.052(2) Uani 1 1 d . . . . .
H1 H 0.7755 0.7432 0.7513 0.063 Uiso 1 1 calc R . . . .
C2 C 0.7959(8) 0.6437(6) 0.8023(6) 0.072(3) Uani 1 1 d . . . . .
H2A H 0.8710 0.6463 0.7870 0.086 Uiso 1 1 calc R . . . .
H2B H 0.8032 0.6374 0.8549 0.086 Uiso 1 1 calc R . . . .
C3 C 0.7398(6) 0.5373(6) 0.6754(4) 0.052(2) Uani 1 1 d . . . . .
H3A H 0.7303 0.4704 0.6590 0.062 Uiso 1 1 calc R . . . .
H3B H 0.8174 0.5635 0.6716 0.062 Uiso 1 1 calc R . . . .
C4 C 0.6595(6) 0.5699(5) 0.6242(4) 0.0467(18) Uani 1 1 d . . . . .
C5 C 0.5241(5) 0.6309(5) 0.5849(4) 0.0371(16) Uani 1 1 d . . . . .
C6 C 0.4339(6) 0.6761(5) 0.5782(4) 0.0436(17) Uani 1 1 d . . . . .
H6 H 0.3968 0.6951 0.6198 0.052 Uiso 1 1 calc R . . . .
C7 C 0.4008(6) 0.6921(5) 0.5083(4) 0.0460(18) Uani 1 1 d . . . . .
H7 H 0.3399 0.7225 0.5014 0.055 Uiso 1 1 calc R . . . .
C8 C 0.4576(6) 0.6631(5) 0.4474(4) 0.052(2) Uani 1 1 d . . . . .
H8 H 0.4322 0.6735 0.3999 0.063 Uiso 1 1 calc R . . . .
C9 C 0.5481(7) 0.6206(5) 0.4536(4) 0.0496(19) Uani 1 1 d . . . . .
H9 H 0.5852 0.6015 0.4120 0.060 Uiso 1 1 calc R . . . .
C10 C 0.5816(6) 0.6072(5) 0.5245(4) 0.0433(17) Uani 1 1 d . . . . .
C11 C 0.7502(6) 0.5323(5) 0.5070(5) 0.0492(19) Uani 1 1 d . . . . .
H11A H 0.7128 0.5002 0.4554 0.059 Uiso 1 1 calc R . . . .
H11B H 0.7827 0.4880 0.5304 0.059 Uiso 1 1 calc R . . . .
C12 C 0.8430(7) 0.6084(6) 0.5031(5) 0.067(2) Uani 1 1 d . . . . .
H12A H 0.8140 0.6445 0.4703 0.100 Uiso 1 1 calc GR . . . .
H12B H 0.9046 0.5825 0.4828 0.100 Uiso 1 1 calc GR . . . .
H12C H 0.8704 0.6474 0.5538 0.100 Uiso 1 1 calc GR . . . .
C13 C 0.7227(7) 0.4839(6) 0.7882(5) 0.062(2) Uani 1 1 d . . . . .
H13A H 0.7817 0.4508 0.7709 0.074 Uiso 1 1 calc R . . . .
H13B H 0.7392 0.5050 0.8438 0.074 Uiso 1 1 calc R . . . .
C14 C 0.6134(7) 0.4233(6) 0.7658(4) 0.054(2) Uani 1 1 d . . . . .
C15 C 0.4350(7) 0.3773(5) 0.7348(4) 0.053(2) Uani 1 1 d . . . . .
C16 C 0.3209(7) 0.3675(6) 0.7138(5) 0.056(2) Uani 1 1 d . . . . .
H16 H 0.2876 0.4178 0.7077 0.068 Uiso 1 1 calc R . . . .
C17 C 0.2576(8) 0.2825(6) 0.7021(5) 0.067(2) Uani 1 1 d . . . . .
H17 H 0.1789 0.2741 0.6879 0.080 Uiso 1 1 calc R . . . .
C18 C 0.3047(10) 0.2089(7) 0.7103(6) 0.075(3) Uani 1 1 d . . . . .
H18 H 0.2574 0.1511 0.7006 0.090 Uiso 1 1 calc R . . . .
C19 C 0.4147(10) 0.2154(6) 0.7315(5) 0.069(3) Uani 1 1 d . . . . .
H19 H 0.4460 0.1643 0.7379 0.083 Uiso 1 1 calc R . . . .
C20 C 0.4812(8) 0.3018(6) 0.7437(5) 0.059(2) Uani 1 1 d . . . . .
C21 C 0.6840(9) 0.2809(8) 0.7778(6) 0.087(3) Uani 1 1 d . . . . .
H21A H 0.7462 0.2973 0.7505 0.104 Uiso 1 1 calc R . . . .
H21B H 0.6536 0.2152 0.7581 0.104 Uiso 1 1 calc R . . . .
C22 C 0.7282(10) 0.3004(9) 0.8620(7) 0.103(4) Uani 1 1 d . . . . .
H22A H 0.7810 0.2604 0.8704 0.155 Uiso 1 1 calc GR . . . .
H22B H 0.6656 0.2894 0.8895 0.155 Uiso 1 1 calc GR . . . .
H22C H 0.7664 0.3639 0.8802 0.155 Uiso 1 1 calc GR . . . .
C23 C 0.8241(7) 0.8080(7) 0.8585(6) 0.070(3) Uani 1 1 d . . . . .
H23A H 0.9034 0.8148 0.8509 0.084 Uiso 1 1 calc R . . . .
H23B H 0.8203 0.7941 0.9082 0.084 Uiso 1 1 calc R . . . .
C24 C 0.8426(8) 0.9439(8) 0.8103(6) 0.081(3) Uani 1 1 d . . . . .
H24A H 0.8794 0.9025 0.7763 0.097 Uiso 1 1 calc R . . . .
H24B H 0.9007 0.9953 0.8407 0.097 Uiso 1 1 calc R . . . .
C25 C 0.7570(6) 0.9792(6) 0.7643(4) 0.0496(19) Uani 1 1 d . . . . .
C26 C 0.6024(6) 0.9797(5) 0.6961(4) 0.0416(17) Uani 1 1 d . . . . .
C27 C 0.4928(6) 0.9644(5) 0.6592(4) 0.0490(19) Uani 1 1 d . . . . .
H27 H 0.4360 0.9217 0.6700 0.059 Uiso 1 1 calc R . . . .
C28 C 0.4689(7) 1.0127(6) 0.6068(5) 0.059(2) Uani 1 1 d . . . . .
H28 H 0.3951 1.0029 0.5804 0.071 Uiso 1 1 calc R . . . .
C29 C 0.5536(7) 1.0768(6) 0.5921(5) 0.059(2) Uani 1 1 d . . . . .
H29 H 0.5346 1.1095 0.5558 0.070 Uiso 1 1 calc R . . . .
C30 C 0.6607(7) 1.0938(5) 0.6272(4) 0.054(2) Uani 1 1 d . . . . .
H30 H 0.7168 1.1371 0.6166 0.065 Uiso 1 1 calc R . . . .
C31 C 0.6840(6) 1.0434(5) 0.6808(4) 0.0477(18) Uani 1 1 d . . . . .
C32 C 0.8937(7) 1.1031(7) 0.7295(5) 0.067(2) Uani 1 1 d . . . . .
H32A H 0.8819 1.1643 0.7255 0.080 Uiso 1 1 calc R . . . .
H32B H 0.9407 1.1094 0.7785 0.080 Uiso 1 1 calc R . . . .
C33 C 0.9508(8) 1.0640(7) 0.6680(6) 0.075(3) Uani 1 1 d . . . . .
H33A H 0.9113 1.0684 0.6200 0.113 Uiso 1 1 calc GR . . . .
H33B H 0.9514 1.0000 0.6670 0.113 Uiso 1 1 calc GR . . . .
H33C H 1.0278 1.0973 0.6760 0.113 Uiso 1 1 calc GR . . . .
C34 C 0.8013(7) 0.9493(6) 0.9363(5) 0.065(2) Uani 1 1 d . . . . .
H34A H 0.8159 1.0146 0.9364 0.078 Uiso 1 1 calc R . . . .
H34B H 0.8665 0.9367 0.9666 0.078 Uiso 1 1 calc R . . . .
C35 C 0.6982(6) 0.9284(5) 0.9711(4) 0.0488(19) Uani 1 1 d . . . . .
C36 C 0.5264(7) 0.8838(5) 0.9804(4) 0.0450(18) Uani 1 1 d . . . . .
C37 C 0.4133(7) 0.8476(6) 0.9689(5) 0.055(2) Uani 1 1 d . . . . .
H37 H 0.3748 0.8180 0.9198 0.066 Uiso 1 1 calc R . . . .
C38 C 0.3588(8) 0.8552(6) 1.0293(5) 0.059(2) Uani 1 1 d . . . . .
H38 H 0.2814 0.8300 1.0220 0.071 Uiso 1 1 calc R . . . .
C39 C 0.4140(8) 0.8994(6) 1.1021(5) 0.059(2) Uani 1 1 d . . . . .
H39 H 0.3731 0.9032 1.1431 0.071 Uiso 1 1 calc R . . . .
C40 C 0.5259(8) 0.9373(5) 1.1155(5) 0.058(2) Uani 1 1 d . . . . .
H40 H 0.5632 0.9685 1.1647 0.070 Uiso 1 1 calc R . . . .
C41 C 0.5816(7) 0.9276(5) 1.0532(4) 0.0490(19) Uani 1 1 d . . . . .
C42 C 0.7753(9) 1.0090(8) 1.1062(5) 0.080(3) Uani 1 1 d . . . . .
H42A H 0.7418 1.0541 1.1393 0.097 Uiso 1 1 calc R . . . .
H42B H 0.8355 1.0424 1.0859 0.097 Uiso 1 1 calc R . . . .
C43 C 0.8232(8) 0.9508(8) 1.1507(6) 0.084(3) Uani 1 1 d . . . . .
H43A H 0.8632 0.9105 1.1193 0.126 Uiso 1 1 calc GR . . . .
H43B H 0.7628 0.9143 1.1677 0.126 Uiso 1 1 calc GR . . . .
H43C H 0.8752 0.9890 1.1946 0.126 Uiso 1 1 calc GR . . . .
C44 C 0.3123(8) 0.6238(7) 0.7764(7) 0.0814(16) Uani 1 1 d . . . . .
H44 H 0.3481 0.6587 0.8248 0.098 Uiso 1 1 calc R . . . .
C45 C 0.1424(8) 0.5716(7) 0.6878(7) 0.0814(16) Uani 1 1 d . . . . .
H45A H 0.0889 0.6072 0.6712 0.122 Uiso 1 1 calc GR . . . .
H45B H 0.1020 0.5126 0.6907 0.122 Uiso 1 1 calc GR . . . .
H45C H 0.1948 0.5625 0.6518 0.122 Uiso 1 1 calc GR . . . .
C46A C 0.143(3) 0.650(2) 0.828(2) 0.0814(16) Uani 0.339(17) 1 d . . P A 1
H46A H 0.1959 0.6938 0.8683 0.122 Uiso 0.339(17) 1 calc GR . P A 1
H46B H 0.1133 0.5973 0.8461 0.122 Uiso 0.339(17) 1 calc GR . P A 1
H46C H 0.0812 0.6788 0.8120 0.122 Uiso 0.339(17) 1 calc GR . P A 1
C46B C 0.1340(13) 0.6763(12) 0.8023(12) 0.0814(16) Uani 0.661(17) 1 d . . P A 2
H46D H 0.1807 0.7182 0.8469 0.122 Uiso 0.661(17) 1 calc GR . P A 2
H46E H 0.0744 0.6377 0.8180 0.122 Uiso 0.661(17) 1 calc GR . P A 2
H46F H 0.1008 0.7111 0.7698 0.122 Uiso 0.661(17) 1 calc GR . P A 2
C47 C 0.5698(11) 0.6460(8) 0.9340(6) 0.081(2) Uani 1 1 d . . . . .
H47 H 0.6366 0.6854 0.9318 0.098 Uiso 1 1 calc R . . . .
C48A C 0.651(2) 0.709(2) 1.0519(16) 0.081(2) Uani 0.339(17) 1 d D . P A 1
H48A H 0.6428 0.7134 1.1048 0.122 Uiso 0.339(17) 1 calc R . P A 1
H48B H 0.7190 0.6858 1.0417 0.122 Uiso 0.339(17) 1 calc R . P A 1
H48C H 0.6566 0.7699 1.0421 0.122 Uiso 0.339(17) 1 calc R . P A 1
C48B C 0.6152(16) 0.7055(11) 1.0736(7) 0.081(2) Uani 0.661(17) 1 d D . P A 2
H48D H 0.5811 0.6904 1.1158 0.122 Uiso 0.661(17) 1 calc R . P A 2
H48E H 0.6926 0.6957 1.0783 0.122 Uiso 0.661(17) 1 calc R . P A 2
H48F H 0.6144 0.7693 1.0740 0.122 Uiso 0.661(17) 1 calc R . P A 2
C49A C 0.481(3) 0.5807(19) 1.0349(18) 0.081(2) Uani 0.339(17) 1 d D . P A 1
H49A H 0.4030 0.5895 1.0285 0.122 Uiso 0.339(17) 1 calc GR . P A 1
H49B H 0.5092 0.5912 1.0886 0.122 Uiso 0.339(17) 1 calc GR . P A 1
H49C H 0.4843 0.5184 1.0090 0.122 Uiso 0.339(17) 1 calc GR . P A 1
C49B C 0.4354(13) 0.5988(11) 1.0046(9) 0.081(2) Uani 0.661(17) 1 d D . P A 2
H49D H 0.3801 0.6212 0.9742 0.122 Uiso 0.661(17) 1 calc GR . P A 2
H49E H 0.4216 0.6107 1.0569 0.122 Uiso 0.661(17) 1 calc GR . P A 2
H49F H 0.4291 0.5333 0.9846 0.122 Uiso 0.661(17) 1 calc GR . P A 2
F1 F 0.9194(4) 0.4052(4) 0.5911(3) 0.0773(15) Uani 1 1 d . . . . .
F2 F 0.8047(5) 0.3110(4) 0.6351(3) 0.0853(16) Uani 1 1 d . . . . .
F3 F 0.9398(4) 0.4184(4) 0.7158(3) 0.0867(17) Uani 1 1 d . . . . .
F4 F 0.9883(6) 0.3001(6) 0.6350(4) 0.128(3) Uani 1 1 d . . . . .
B1 B 0.9151(8) 0.3557(7) 0.6429(6) 0.053(2) Uani 1 1 d . . . . .
F5 F 0.9075(5) 0.1652(4) 0.9154(3) 0.0941(14) Uani 1 1 d . . . . .
F6 F 1.0828(5) 0.2090(6) 0.9739(4) 0.123(3) Uani 1 1 d . . . . .
F7A F 0.9791(15) 0.2717(11) 1.0402(10) 0.0941(14) Uani 0.438(13) 1 d . . P B 1
F7B F 0.9356(12) 0.2766(9) 1.0122(7) 0.0941(14) Uani 0.562(13) 1 d . . P B 2
F8A F 0.9334(14) 0.1505(12) 1.0372(9) 0.0941(14) Uani 0.438(13) 1 d D . P B 1
F8B F 0.9646(12) 0.1211(8) 1.0169(7) 0.0941(14) Uani 0.562(13) 1 d D . P B 2
B2 B 0.9736(10) 0.1950(9) 0.9826(7) 0.076(4) Uani 1 1 d D . . . .
O4 O 0.1865(6) 0.9449(5) 0.5179(4) 0.082(2) Uani 1 1 d . . . . .
N13 N 0.1681(5) 0.8436(5) 0.5905(4) 0.0528(16) Uani 1 1 d . . . . .
C50 C 0.1741(7) 0.8682(7) 0.5273(5) 0.061(2) Uani 1 1 d . . . . .
H50 H 0.1680 0.8205 0.4835 0.073 Uiso 1 1 calc R . . . .
C51 C 0.1763(8) 0.9103(6) 0.6612(5) 0.069(2) Uani 1 1 d . . . . .
H51A H 0.2412 0.9064 0.6960 0.103 Uiso 1 1 calc GR . . . .
H51B H 0.1082 0.8981 0.6834 0.103 Uiso 1 1 calc GR . . . .
H51C H 0.1849 0.9712 0.6521 0.103 Uiso 1 1 calc GR . . . .
C52 C 0.1446(8) 0.7511(6) 0.5944(6) 0.072(3) Uani 1 1 d . . . . .
H52A H 0.1245 0.7118 0.5433 0.108 Uiso 1 1 calc GR . . . .
H52B H 0.0823 0.7421 0.6224 0.108 Uiso 1 1 calc GR . . . .
H52C H 0.2110 0.7357 0.6201 0.108 Uiso 1 1 calc GR . . . .
O5 O 0.8822(5) 0.8065(5) 0.6483(3) 0.0690(17) Uani 1 1 d . . . . .
N14 N 0.7885(5) 0.8422(4) 0.5477(4) 0.0492(15) Uani 1 1 d . . . . .
C53 C 0.6832(6) 0.8557(6) 0.5094(5) 0.056(2) Uani 1 1 d . . . . .
H53A H 0.6891 0.9196 0.5079 0.084 Uiso 1 1 calc GR . . . .
H53B H 0.6223 0.8390 0.5367 0.084 Uiso 1 1 calc GR . . . .
H53C H 0.6676 0.8174 0.4578 0.084 Uiso 1 1 calc GR . . . .
C54 C 0.8869(7) 0.8611(7) 0.5122(5) 0.063(2) Uani 1 1 d . . . . .
H54A H 0.8817 0.8140 0.4657 0.095 Uiso 1 1 calc GR . . . .
H54B H 0.9542 0.8616 0.5467 0.095 Uiso 1 1 calc GR . . . .
H54C H 0.8909 0.9205 0.5002 0.095 Uiso 1 1 calc GR . . . .
C55 C 0.7956(7) 0.8160(5) 0.6107(5) 0.0509(19) Uani 1 1 d . . . . .
H55 H 0.7277 0.8029 0.6297 0.061 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
Fe1 Cl1 2.363(2) . ?
Fe1 O1 1.978(5) . ?
Fe1 N1 2.343(6) . ?
Fe1 N2 2.122(6) . ?
Fe1 N4 2.101(6) . ?
Fe2 O1 2.045(5) . ?
Fe2 O2 2.104(5) . ?
Fe2 O3 2.194(7) . ?
Fe2 N6 2.333(6) . ?
Fe2 N7 2.134(6) . ?
Fe2 N9 2.219(7) . ?
O1 C1 1.393(9) . ?
O2 C44 1.198(11) . ?
O3 C47 1.158(12) . ?
N1 C23 1.476(10) . ?
N1 C24 1.465(10) . ?
N1 C34 1.438(10) . ?
N2 C25 1.306(9) . ?
N2 C26 1.405(8) . ?
N3 C25 1.346(9) . ?
N3 C31 1.379(9) . ?
N3 C32 1.516(10) . ?
N4 C35 1.300(9) . ?
N4 C36 1.393(9) . ?
N5 C35 1.355(10) . ?
N5 C41 1.385(10) . ?
N5 C42 1.431(11) . ?
N6 C2 1.457(11) . ?
N6 C3 1.471(10) . ?
N6 C13 1.490(10) . ?
N7 C4 1.332(9) . ?
N7 C5 1.392(8) . ?
N8 C4 1.358(9) . ?
N8 C10 1.390(9) . ?
N8 C11 1.461(9) . ?
N9 C14 1.320(9) . ?
N9 C15 1.395(11) . ?
N10 C14 1.359(11) . ?
N10 C20 1.386(12) . ?
N10 C21 1.481(11) . ?
N11 C44 1.326(12) . ?
N11 C45 1.432(14) . ?
N11 C46A 1.54(4) . ?
N11 C46B 1.467(18) . ?
N12 C47 1.293(11) . ?
N12 C48A 1.507(17) . ?
N12 C48B 1.484(13) . ?
N12 C49A 1.505(17) . ?
N12 C49B 1.503(14) . ?
C1 H1 1.0000 . ?
C1 C2 1.480(11) . ?
C1 C23 1.463(12) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.503(10) . ?
C5 C6 1.401(9) . ?
C5 C10 1.397(10) . ?
C6 H6 0.9500 . ?
C6 C7 1.391(10) . ?
C7 H7 0.9500 . ?
C7 C8 1.413(11) . ?
C8 H8 0.9500 . ?
C8 C9 1.378(11) . ?
C9 H9 0.9500 . ?
C9 C10 1.392(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.520(11) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.465(12) . ?
C15 C16 1.382(11) . ?
C15 C20 1.398(11) . ?
C16 H16 0.9500 . ?
C16 C17 1.370(12) . ?
C17 H17 0.9500 . ?
C17 C18 1.376(13) . ?
C18 H18 0.9500 . ?
C18 C19 1.341(14) . ?
C19 H19 0.9500 . ?
C19 C20 1.402(13) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.530(15) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.513(11) . ?
C26 C27 1.393(10) . ?
C26 C31 1.385(10) . ?
C27 H27 0.9500 . ?
C27 C28 1.373(10) . ?
C28 H28 0.9500 . ?
C28 C29 1.409(11) . ?
C29 H29 0.9500 . ?
C29 C30 1.353(11) . ?
C30 H30 0.9500 . ?
C30 C31 1.413(10) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.465(13) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.504(11) . ?
C36 C37 1.385(11) . ?
C36 C41 1.398(11) . ?
C37 H37 0.9500 . ?
C37 C38 1.354(11) . ?
C38 H38 0.9500 . ?
C38 C39 1.401(12) . ?
C39 H39 0.9500 . ?
C39 C40 1.375(12) . ?
C40 H40 0.9500 . ?
C40 C41 1.395(11) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.480(14) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46A H46A 0.9800 . ?
C46A H46B 0.9800 . ?
C46A H46C 0.9800 . ?
C46B H46D 0.9800 . ?
C46B H46E 0.9800 . ?
C46B H46F 0.9800 . ?
C47 H47 0.9500 . ?
C48A H48A 0.9800 . ?
C48A H48B 0.9800 . ?
C48A H48C 0.9800 . ?
C48B H48D 0.9800 . ?
C48B H48E 0.9800 . ?
C48B H48F 0.9800 . ?
C49A H49A 0.9800 . ?
C49A H49B 0.9800 . ?
C49A H49C 0.9800 . ?
C49B H49D 0.9800 . ?
C49B H49E 0.9800 . ?
C49B H49F 0.9800 . ?
F1 B1 1.347(10) . ?
F2 B1 1.395(11) . ?
F3 B1 1.438(12) . ?
F4 B1 1.330(10) . ?
F5 B2 1.341(12) . ?
F6 B2 1.357(14) . ?
F7A B2 1.39(2) . ?
F7B B2 1.422(18) . ?
F8A B2 1.427(16) . ?
F8B B2 1.412(14) . ?
O4 C50 1.217(10) . ?
N13 C50 1.307(10) . ?
N13 C51 1.452(11) . ?
N13 C52 1.426(11) . ?
C50 H50 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
O5 C55 1.245(9) . ?
N14 C53 1.464(9) . ?
N14 C54 1.457(10) . ?
N14 C55 1.308(9) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 Cl1 107.87(16) . . ?
O1 Fe1 N1 80.6(2) . . ?
O1 Fe1 N2 120.9(2) . . ?
O1 Fe1 N4 102.7(2) . . ?
N1 Fe1 Cl1 171.54(17) . . ?
N2 Fe1 Cl1 99.18(16) . . ?
N2 Fe1 N1 75.7(2) . . ?
N4 Fe1 Cl1 102.10(18) . . ?
N4 Fe1 N1 75.6(2) . . ?
N4 Fe1 N2 121.8(2) . . ?
O1 Fe2 O2 120.5(2) . . ?
O1 Fe2 O3 87.1(2) . . ?
O1 Fe2 N6 79.6(2) . . ?
O1 Fe2 N7 89.6(2) . . ?
O1 Fe2 N9 148.8(2) . . ?
O2 Fe2 O3 85.5(2) . . ?
O2 Fe2 N6 158.8(2) . . ?
O2 Fe2 N7 95.4(2) . . ?
O2 Fe2 N9 88.2(2) . . ?
O3 Fe2 N6 103.4(2) . . ?
O3 Fe2 N9 82.9(2) . . ?
N7 Fe2 O3 176.5(3) . . ?
N7 Fe2 N6 76.8(2) . . ?
N7 Fe2 N9 100.4(2) . . ?
N9 Fe2 N6 74.2(2) . . ?
Fe1 O1 Fe2 127.1(2) . . ?
C1 O1 Fe1 115.0(5) . . ?
C1 O1 Fe2 116.3(4) . . ?
C44 O2 Fe2 126.2(7) . . ?
C47 O3 Fe2 134.6(8) . . ?
C23 N1 Fe1 101.0(5) . . ?
C24 N1 Fe1 110.2(4) . . ?
C24 N1 C23 111.7(7) . . ?
C34 N1 Fe1 109.5(5) . . ?
C34 N1 C23 110.9(6) . . ?
C34 N1 C24 112.8(7) . . ?
C25 N2 Fe1 118.2(5) . . ?
C25 N2 C26 104.9(6) . . ?
C26 N2 Fe1 136.7(5) . . ?
C25 N3 C31 106.4(6) . . ?
C25 N3 C32 128.3(6) . . ?
C31 N3 C32 125.4(6) . . ?
C35 N4 Fe1 118.0(5) . . ?
C35 N4 C36 105.8(7) . . ?
C36 N4 Fe1 136.0(5) . . ?
C35 N5 C41 106.7(6) . . ?
C35 N5 C42 129.5(8) . . ?
C41 N5 C42 123.6(7) . . ?
C2 N6 Fe2 102.9(5) . . ?
C2 N6 C3 116.6(7) . . ?
C2 N6 C13 110.9(7) . . ?
C3 N6 Fe2 109.7(4) . . ?
C3 N6 C13 109.4(6) . . ?
C13 N6 Fe2 106.8(5) . . ?
C4 N7 Fe2 115.9(5) . . ?
C4 N7 C5 104.8(6) . . ?
C5 N7 Fe2 139.2(5) . . ?
C4 N8 C10 106.3(6) . . ?
C4 N8 C11 128.2(6) . . ?
C10 N8 C11 125.5(6) . . ?
C14 N9 Fe2 114.1(6) . . ?
C14 N9 C15 105.2(7) . . ?
C15 N9 Fe2 140.5(5) . . ?
C14 N10 C20 106.7(7) . . ?
C14 N10 C21 125.0(9) . . ?
C20 N10 C21 128.2(8) . . ?
C44 N11 C45 120.8(9) . . ?
C44 N11 C46A 116.2(17) . . ?
C44 N11 C46B 127.3(11) . . ?
C45 N11 C46A 121.8(15) . . ?
C45 N11 C46B 110.1(10) . . ?
C47 N12 C48A 104.6(15) . . ?
C47 N12 C48B 127.9(11) . . ?
C47 N12 C49A 133.4(15) . . ?
C47 N12 C49B 113.4(10) . . ?
C48B N12 C49B 116.7(10) . . ?
C49A N12 C48A 118.0(18) . . ?
O1 C1 H1 105.5 . . ?
O1 C1 C2 114.3(7) . . ?
O1 C1 C23 111.7(7) . . ?
C2 C1 H1 105.5 . . ?
C23 C1 H1 105.5 . . ?
C23 C1 C2 113.4(7) . . ?
N6 C2 C1 114.9(7) . . ?
N6 C2 H2A 108.5 . . ?
N6 C2 H2B 108.5 . . ?
C1 C2 H2A 108.5 . . ?
C1 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
N6 C3 H3A 109.3 . . ?
N6 C3 H3B 109.3 . . ?
N6 C3 C4 111.5(6) . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
N7 C4 N8 113.3(6) . . ?
N7 C4 C3 122.7(7) . . ?
N8 C4 C3 124.0(7) . . ?
N7 C5 C6 129.5(6) . . ?
N7 C5 C10 109.5(6) . . ?
C10 C5 C6 120.9(6) . . ?
C5 C6 H6 121.3 . . ?
C7 C6 C5 117.4(7) . . ?
C7 C6 H6 121.3 . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.1(7) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 118.4 . . ?
C9 C8 C7 123.2(7) . . ?
C9 C8 H8 118.4 . . ?
C8 C9 H9 122.1 . . ?
C8 C9 C10 115.9(7) . . ?
C10 C9 H9 122.1 . . ?
N8 C10 C5 106.1(6) . . ?
N8 C10 C9 131.5(7) . . ?
C9 C10 C5 122.4(7) . . ?
N8 C11 H11A 109.4 . . ?
N8 C11 H11B 109.4 . . ?
N8 C11 C12 111.0(6) . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N6 C13 H13A 109.8 . . ?
N6 C13 H13B 109.8 . . ?
H13A C13 H13B 108.3 . . ?
C14 C13 N6 109.3(6) . . ?
C14 C13 H13A 109.8 . . ?
C14 C13 H13B 109.8 . . ?
N9 C14 N10 113.1(8) . . ?
N9 C14 C13 122.3(8) . . ?
N10 C14 C13 124.5(7) . . ?
N9 C15 C20 109.2(8) . . ?
C16 C15 N9 131.0(7) . . ?
C16 C15 C20 119.8(8) . . ?
C15 C16 H16 121.3 . . ?
C17 C16 C15 117.5(8) . . ?
C17 C16 H16 121.3 . . ?
C16 C17 H17 119.1 . . ?
C16 C17 C18 121.9(9) . . ?
C18 C17 H17 119.1 . . ?
C17 C18 H18 118.7 . . ?
C19 C18 C17 122.7(10) . . ?
C19 C18 H18 118.7 . . ?
C18 C19 H19 121.8 . . ?
C18 C19 C20 116.4(9) . . ?
C20 C19 H19 121.8 . . ?
N10 C20 C15 105.8(8) . . ?
N10 C20 C19 132.4(8) . . ?
C15 C20 C19 121.8(9) . . ?
N10 C21 H21A 109.5 . . ?
N10 C21 H21B 109.5 . . ?
N10 C21 C22 110.6(8) . . ?
H21A C21 H21B 108.1 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C23 H23A 108.5 . . ?
N1 C23 H23B 108.5 . . ?
C1 C23 N1 115.2(7) . . ?
C1 C23 H23A 108.5 . . ?
C1 C23 H23B 108.5 . . ?
H23A C23 H23B 107.5 . . ?
N1 C24 H24A 109.7 . . ?
N1 C24 H24B 109.7 . . ?
N1 C24 C25 109.7(7) . . ?
H24A C24 H24B 108.2 . . ?
C25 C24 H24A 109.7 . . ?
C25 C24 H24B 109.7 . . ?
N2 C25 N3 113.8(6) . . ?
N2 C25 C24 121.0(7) . . ?
N3 C25 C24 124.6(7) . . ?
C27 C26 N2 131.1(7) . . ?
C31 C26 N2 108.5(6) . . ?
C31 C26 C27 120.4(6) . . ?
C26 C27 H27 120.9 . . ?
C28 C27 C26 118.2(7) . . ?
C28 C27 H27 120.9 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.3(7) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 118.5 . . ?
C30 C29 C28 123.0(7) . . ?
C30 C29 H29 118.5 . . ?
C29 C30 H30 122.0 . . ?
C29 C30 C31 116.0(7) . . ?
C31 C30 H30 122.0 . . ?
N3 C31 C26 106.4(6) . . ?
N3 C31 C30 131.5(7) . . ?
C26 C31 C30 122.1(7) . . ?
N3 C32 H32A 109.6 . . ?
N3 C32 H32B 109.6 . . ?
H32A C32 H32B 108.2 . . ?
C33 C32 N3 110.1(8) . . ?
C33 C32 H32A 109.6 . . ?
C33 C32 H32B 109.6 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N1 C34 H34A 109.5 . . ?
N1 C34 H34B 109.5 . . ?
N1 C34 C35 110.7(7) . . ?
H34A C34 H34B 108.1 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
N4 C35 N5 113.2(7) . . ?
N4 C35 C34 121.8(7) . . ?
N5 C35 C34 124.9(7) . . ?
N4 C36 C41 108.8(7) . . ?
C37 C36 N4 131.4(7) . . ?
C37 C36 C41 119.8(7) . . ?
C36 C37 H37 120.7 . . ?
C38 C37 C36 118.6(8) . . ?
C38 C37 H37 120.7 . . ?
C37 C38 H38 119.2 . . ?
C37 C38 C39 121.5(9) . . ?
C39 C38 H38 119.2 . . ?
C38 C39 H39 119.2 . . ?
C40 C39 C38 121.5(8) . . ?
C40 C39 H39 119.2 . . ?
C39 C40 H40 121.8 . . ?
C39 C40 C41 116.4(8) . . ?
C41 C40 H40 121.8 . . ?
N5 C41 C36 105.5(6) . . ?
N5 C41 C40 132.4(8) . . ?
C40 C41 C36 122.1(8) . . ?
N5 C42 H42A 109.5 . . ?
N5 C42 H42B 109.5 . . ?
N5 C42 C43 110.8(9) . . ?
H42A C42 H42B 108.1 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O2 C44 N11 126.5(11) . . ?
O2 C44 H44 116.8 . . ?
N11 C44 H44 116.8 . . ?
N11 C45 H45A 109.5 . . ?
N11 C45 H45B 109.5 . . ?
N11 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N11 C46A H46A 109.5 . . ?
N11 C46A H46B 109.5 . . ?
N11 C46A H46C 109.5 . . ?
H46A C46A H46B 109.5 . . ?
H46A C46A H46C 109.5 . . ?
H46B C46A H46C 109.5 . . ?
N11 C46B H46D 109.5 . . ?
N11 C46B H46E 109.5 . . ?
N11 C46B H46F 109.5 . . ?
H46D C46B H46E 109.5 . . ?
H46D C46B H46F 109.5 . . ?
H46E C46B H46F 109.5 . . ?
O3 C47 N12 132.0(12) . . ?
O3 C47 H47 114.0 . . ?
N12 C47 H47 114.0 . . ?
N12 C48A H48A 109.5 . . ?
N12 C48A H48B 109.5 . . ?
N12 C48A H48C 109.5 . . ?
H48A C48A H48B 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
N12 C48B H48D 109.5 . . ?
N12 C48B H48E 109.5 . . ?
N12 C48B H48F 109.5 . . ?
H48D C48B H48E 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
N12 C49A H49A 109.5 . . ?
N12 C49A H49B 109.5 . . ?
N12 C49A H49C 109.5 . . ?
H49A C49A H49B 109.5 . . ?
H49A C49A H49C 109.5 . . ?
H49B C49A H49C 109.5 . . ?
N12 C49B H49D 109.5 . . ?
N12 C49B H49E 109.5 . . ?
N12 C49B H49F 109.5 . . ?
H49D C49B H49E 109.5 . . ?
H49D C49B H49F 109.5 . . ?
H49E C49B H49F 109.5 . . ?
F1 B1 F2 107.4(7) . . ?
F1 B1 F3 107.3(8) . . ?
F2 B1 F3 106.8(7) . . ?
F4 B1 F1 110.1(8) . . ?
F4 B1 F2 113.7(9) . . ?
F4 B1 F3 111.2(8) . . ?
F5 B2 F6 110.6(11) . . ?
F5 B2 F7A 130.8(12) . . ?
F5 B2 F7B 101.1(9) . . ?
F5 B2 F8A 111.9(11) . . ?
F5 B2 F8B 106.1(10) . . ?
F6 B2 F7A 97.5(11) . . ?
F6 B2 F7B 113.2(10) . . ?
F6 B2 F8A 122.8(11) . . ?
F6 B2 F8B 102.8(10) . . ?
F7A B2 F8A 82.0(13) . . ?
F8B B2 F7B 122.7(13) . . ?
C50 N13 C51 121.2(8) . . ?
C50 N13 C52 123.2(8) . . ?
C52 N13 C51 115.4(7) . . ?
O4 C50 N13 127.8(9) . . ?
O4 C50 H50 116.1 . . ?
N13 C50 H50 116.1 . . ?
N13 C51 H51A 109.5 . . ?
N13 C51 H51B 109.5 . . ?
N13 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N13 C52 H52A 109.5 . . ?
N13 C52 H52B 109.5 . . ?
N13 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 N14 C53 116.1(6) . . ?
C55 N14 C53 122.6(7) . . ?
C55 N14 C54 121.2(7) . . ?
N14 C53 H53A 109.5 . . ?
N14 C53 H53B 109.5 . . ?
N14 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N14 C54 H54A 109.5 . . ?
N14 C54 H54B 109.5 . . ?
N14 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O5 C55 N14 126.6(8) . . ?
O5 C55 H55 116.7 . . ?
N14 C55 H55 116.7 . . ?

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
Fe1 O1 C1 C2 170.2(6) . . . . ?
Fe1 O1 C1 C23 39.8(8) . . . . ?
Fe1 N1 C23 C1 28.8(8) . . . . ?
Fe1 N1 C24 C25 22.6(10) . . . . ?
Fe1 N1 C34 C35 21.7(8) . . . . ?
Fe1 N2 C25 N3 -175.1(5) . . . . ?
Fe1 N2 C25 C24 14.1(11) . . . . ?
Fe1 N2 C26 C27 -5.7(13) . . . . ?
Fe1 N2 C26 C31 174.7(5) . . . . ?
Fe1 N4 C35 N5 176.2(5) . . . . ?
Fe1 N4 C35 C34 -0.2(10) . . . . ?
Fe1 N4 C36 C37 5.2(12) . . . . ?
Fe1 N4 C36 C41 -175.2(5) . . . . ?
Fe2 O1 C1 C2 -22.9(9) . . . . ?
Fe2 O1 C1 C23 -153.3(6) . . . . ?
Fe2 O2 C44 N11 176.2(7) . . . . ?
Fe2 O3 C47 N12 179.7(8) . . . . ?
Fe2 N6 C2 C1 -33.6(9) . . . . ?
Fe2 N6 C3 C4 17.8(8) . . . . ?
Fe2 N6 C13 C14 38.0(7) . . . . ?
Fe2 N7 C4 N8 175.2(5) . . . . ?
Fe2 N7 C4 C3 -5.7(9) . . . . ?
Fe2 N7 C5 C6 7.4(12) . . . . ?
Fe2 N7 C5 C10 -174.5(5) . . . . ?
Fe2 N9 C14 N10 176.0(5) . . . . ?
Fe2 N9 C14 C13 0.0(9) . . . . ?
Fe2 N9 C15 C16 5.5(13) . . . . ?
Fe2 N9 C15 C20 -175.4(6) . . . . ?
O1 C1 C2 N6 40.2(11) . . . . ?
O1 C1 C23 N1 -47.1(10) . . . . ?
N1 C24 C25 N2 -25.5(13) . . . . ?
N1 C24 C25 N3 164.7(8) . . . . ?
N1 C34 C35 N4 -16.1(11) . . . . ?
N1 C34 C35 N5 167.9(7) . . . . ?
N2 C26 C27 C28 -178.3(8) . . . . ?
N2 C26 C31 N3 -0.5(9) . . . . ?
N2 C26 C31 C30 178.6(7) . . . . ?
N4 C36 C37 C38 179.3(7) . . . . ?
N4 C36 C41 N5 0.4(8) . . . . ?
N4 C36 C41 C40 179.4(7) . . . . ?
N6 C3 C4 N7 -9.5(11) . . . . ?
N6 C3 C4 N8 169.6(7) . . . . ?
N6 C13 C14 N9 -27.7(10) . . . . ?
N6 C13 C14 N10 156.8(7) . . . . ?
N7 C5 C6 C7 -179.0(7) . . . . ?
N7 C5 C10 N8 -0.9(8) . . . . ?
N7 C5 C10 C9 176.8(7) . . . . ?
N9 C15 C16 C17 178.7(8) . . . . ?
N9 C15 C20 N10 0.6(8) . . . . ?
N9 C15 C20 C19 -179.0(7) . . . . ?
C2 N6 C3 C4 -98.6(8) . . . . ?
C2 N6 C13 C14 149.4(7) . . . . ?
C2 C1 C23 N1 -177.9(8) . . . . ?
C3 N6 C2 C1 86.5(9) . . . . ?
C3 N6 C13 C14 -80.7(8) . . . . ?
C4 N7 C5 C6 -176.2(7) . . . . ?
C4 N7 C5 C10 1.9(8) . . . . ?
C4 N8 C10 C5 -0.4(8) . . . . ?
C4 N8 C10 C9 -177.8(8) . . . . ?
C4 N8 C11 C12 -98.8(9) . . . . ?
C5 N7 C4 N8 -2.2(8) . . . . ?
C5 N7 C4 C3 177.0(7) . . . . ?
C5 C6 C7 C8 -0.1(11) . . . . ?
C6 C5 C10 N8 177.3(6) . . . . ?
C6 C5 C10 C9 -4.9(11) . . . . ?
C6 C7 C8 C9 -1.5(12) . . . . ?
C7 C8 C9 C10 0.0(12) . . . . ?
C8 C9 C10 N8 -179.7(7) . . . . ?
C8 C9 C10 C5 3.2(11) . . . . ?
C10 N8 C4 N7 1.7(8) . . . . ?
C10 N8 C4 C3 -177.5(7) . . . . ?
C10 N8 C11 C12 80.8(9) . . . . ?
C10 C5 C6 C7 3.2(10) . . . . ?
C11 N8 C4 N7 -178.6(7) . . . . ?
C11 N8 C4 C3 2.2(12) . . . . ?
C11 N8 C10 C5 179.9(7) . . . . ?
C11 N8 C10 C9 2.5(13) . . . . ?
C13 N6 C2 C1 -147.5(8) . . . . ?
C13 N6 C3 C4 134.6(7) . . . . ?
C14 N9 C15 C16 -178.9(8) . . . . ?
C14 N9 C15 C20 0.1(8) . . . . ?
C14 N10 C20 C15 -1.1(8) . . . . ?
C14 N10 C20 C19 178.4(8) . . . . ?
C14 N10 C21 C22 77.2(11) . . . . ?
C15 N9 C14 N10 -0.9(8) . . . . ?
C15 N9 C14 C13 -176.9(7) . . . . ?
C15 C16 C17 C18 -0.4(13) . . . . ?
C16 C15 C20 N10 179.8(7) . . . . ?
C16 C15 C20 C19 0.2(11) . . . . ?
C16 C17 C18 C19 1.2(14) . . . . ?
C17 C18 C19 C20 -1.3(13) . . . . ?
C18 C19 C20 N10 -178.9(9) . . . . ?
C18 C19 C20 C15 0.5(12) . . . . ?
C20 N10 C14 N9 1.3(9) . . . . ?
C20 N10 C14 C13 177.2(7) . . . . ?
C20 N10 C21 C22 -107.1(11) . . . . ?
C20 C15 C16 C17 -0.3(11) . . . . ?
C21 N10 C14 N9 177.7(7) . . . . ?
C21 N10 C14 C13 -6.4(12) . . . . ?
C21 N10 C20 C15 -177.3(8) . . . . ?
C21 N10 C20 C19 2.1(14) . . . . ?
C23 N1 C24 C25 134.0(8) . . . . ?
C23 N1 C34 C35 -88.9(8) . . . . ?
C23 C1 C2 N6 169.8(8) . . . . ?
C24 N1 C23 C1 -88.4(9) . . . . ?
C24 N1 C34 C35 144.9(7) . . . . ?
C25 N2 C26 C27 179.3(8) . . . . ?
C25 N2 C26 C31 -0.3(8) . . . . ?
C25 N3 C31 C26 1.1(9) . . . . ?
C25 N3 C31 C30 -177.9(9) . . . . ?
C25 N3 C32 C33 97.1(10) . . . . ?
C26 N2 C25 N3 1.1(9) . . . . ?
C26 N2 C25 C24 -169.8(8) . . . . ?
C26 C27 C28 C29 -0.9(13) . . . . ?
C27 C26 C31 N3 179.9(7) . . . . ?
C27 C26 C31 C30 -1.0(12) . . . . ?
C27 C28 C29 C30 0.4(14) . . . . ?
C28 C29 C30 C31 -0.2(13) . . . . ?
C29 C30 C31 N3 179.4(9) . . . . ?
C29 C30 C31 C26 0.5(12) . . . . ?
C31 N3 C25 N2 -1.4(10) . . . . ?
C31 N3 C25 C24 169.0(9) . . . . ?
C31 N3 C32 C33 -83.2(10) . . . . ?
C31 C26 C27 C28 1.2(12) . . . . ?
C32 N3 C25 N2 178.3(8) . . . . ?
C32 N3 C25 C24 -11.3(14) . . . . ?
C32 N3 C31 C26 -178.6(7) . . . . ?
C32 N3 C31 C30 2.4(15) . . . . ?
C34 N1 C23 C1 144.8(8) . . . . ?
C34 N1 C24 C25 -100.2(9) . . . . ?
C35 N4 C36 C37 179.9(8) . . . . ?
C35 N4 C36 C41 -0.4(8) . . . . ?
C35 N5 C41 C36 -0.2(8) . . . . ?
C35 N5 C41 C40 -179.1(8) . . . . ?
C35 N5 C42 C43 -102.3(10) . . . . ?
C36 N4 C35 N5 0.3(8) . . . . ?
C36 N4 C35 C34 -176.1(7) . . . . ?
C36 C37 C38 C39 0.6(12) . . . . ?
C37 C36 C41 N5 -180.0(7) . . . . ?
C37 C36 C41 C40 -0.9(11) . . . . ?
C37 C38 C39 C40 0.3(12) . . . . ?
C38 C39 C40 C41 -1.4(11) . . . . ?
C39 C40 C41 N5 -179.5(8) . . . . ?
C39 C40 C41 C36 1.8(11) . . . . ?
C41 N5 C35 N4 -0.1(9) . . . . ?
C41 N5 C35 C34 176.2(8) . . . . ?
C41 N5 C42 C43 83.1(11) . . . . ?
C41 C36 C37 C38 -0.3(11) . . . . ?
C42 N5 C35 N4 -175.4(8) . . . . ?
C42 N5 C35 C34 0.9(14) . . . . ?
C42 N5 C41 C36 175.5(8) . . . . ?
C42 N5 C41 C40 -3.4(13) . . . . ?
C45 N11 C44 O2 -2.8(16) . . . . ?
C46A N11 C44 O2 165.0(18) . . . . ?
C46B N11 C44 O2 -166.4(13) . . . . ?
C48A N12 C47 O3 177.1(18) . . . . ?
C48B N12 C47 O3 -174.8(13) . . . . ?
C49A N12 C47 O3 21(3) . . . . ?
C49B N12 C47 O3 -11.3(18) . . . . ?
C51 N13 C50 O4 0.0(13) . . . . ?
C52 N13 C50 O4 175.0(9) . . . . ?
C53 N14 C55 O5 -177.0(8) . . . . ?
C54 N14 C55 O5 2.1(13) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.000 265.5 62.9 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1b
_database_code_depnum_ccdc_archive 'CCDC 1871396'
_audit_update_record             
;
2018-12-03 deposited with the CCDC.
2019-01-04 downloaded from the CCDC.
;
_audit_creation_date             2018-11-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C49 H64 Fe2 N12 O3 S, 2(B F4), 2(C3 H7 N O)'
_chemical_formula_sum            'C55 H78 B2 F8 Fe2 N14 O5 S'
_chemical_formula_weight         1332.69
_chemical_melting_point          ?
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        P-1
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.226(2)
_cell_length_b                   15.384(3)
_cell_length_c                   18.398(3)
_cell_angle_alpha                102.922(5)
_cell_angle_beta                 96.739(5)
_cell_angle_gamma                98.616(6)
_cell_volume                     3293.5(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9972
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.51
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.908
_shelx_estimated_absorpt_T_min   0.889
_exptl_absorpt_coefficient_mu    0.550
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4597
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1305 before and 0.0859 after correction.
The Ratio of minimum to maximum transmission is 0.6169.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_unetI/netI     0.0866
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26542
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.619
_diffrn_reflns_theta_min         2.300
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker D8VENTURE with PHOTON II Detector'
_diffrn_measurement_method       'phi, omega and kappa scan'
_diffrn_radiation_monochromator  ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source_type              Micro-focus
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8328
_reflns_number_total             12066
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.38A (Bruker, 2016)'
_computing_data_collection       'APEX2 v2017.3-0 (Bruker-Axs,2016)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXD (Sheldrick, 2015)'
_refine_diff_density_max         1.081
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     776
_refine_ls_number_reflns         12066
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.1296
_refine_ls_R_factor_gt           0.0918
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0520P)²+20.1470P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2053
_refine_ls_wR_factor_ref         0.2338
_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.
 The structure contains disordered DMF molecules.One DMF per 
 diiron unit was masked. Its contribution to the structural factors was taken
 into account by applying MASK procedure of OLEX2 program package.

 Total solvent accessible volume / cell = 273.1 Ang^3 [8.3%]
 Total electron count / cell = 72.0

 gridding: (60,75,90)
 Void #Grid points Vol/A^3 Vol/%  Centre of mass (frac)   Eigenvectors (frac)
   1        33586   273.1   8.3  ( 0.000, 0.500, 0.000)  1  ( 0.862, 0.426, 0.275)
                                                         2  (-0.241, 0.822,-0.517)
                                                         3  (-0.446, 0.379, 0.811)

 Void  Vol/Ang^3  #Electrons
   1      273.1         72.0

;
# Start validation reply form
_vrf_PLAT410_1b                  
;
PROBLEM: Short Intra H...H Contact  H3B      ..H2BB     .       1.57 Ang.  
         x,y,z  =      1_555 Check 

         Short Intra H...H Contact  H34A     ..H24D     .       1.24 Ang.  
         x,y,z  =      1_555 Check

         Short Intra H...H Contact  H2AB     ..H13A     .       1.87 Ang.  
         x,y,z  =      1_555 Check 
RESPONSE: H2BB is attached to one part, C2B, of a disordered methylene group.
	  H24D is attached to one part, C24B, of a disordered methylene group.
          H2AB is attached to one part, C2A, of a disordered methylene group.
;

# END validation reply form
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 S1-H1
 1.2 with sigma of 0.02
 N12-C48B \\sim N12-C48A \\sim N12-C49A \\sim N12-C49B
 with sigma of 0.02
 F4B-B1 \\sim F4A-B1
 with sigma of 0.02
 F5-B2 \\sim F7B-B2 \\sim F7A-B2 \\sim F6A-B2 \\sim F6B-B2 \\sim F8A-B2 \\sim
F8B-B2
 with sigma of 0.02
 C2A-C1 \\sim C23A-C1 \\sim C2B-C1 \\sim C23B-C1
 with sigma of 0.02
 N6-C23A \\sim N6-C23B \\sim N1-C2B \\sim N1-C2A
 with sigma of 0.02
 N6-C24A \\sim N6-C24B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C47) = Uanis(C48A) = Uanis(C48B) = Uanis(C49A) = Uanis(C49B)
Uanis(F5) = Uanis(F7B) = Uanis(F7A) = Uanis(F6A) = Uanis(F6B) = Uanis(F8B) =
Uanis(F8A)
Uanis(F1) = Uanis(F4A) = Uanis(F4B)
Uanis(C23A) = Uanis(C2A) = Uanis(C2B) = Uanis(C23B) = Uanis(C24A) = Uanis(C24B)
Uanis(N7) = Uanis(N8)
4. Others
 Sof(H1B)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=Sof(C23B)=Sof(H23C)=Sof(H23D)=Sof(C24B)=
 Sof(H24C)=Sof(H24D)=Sof(C48B)=Sof(H48D)=Sof(H48E)=Sof(H48F)=Sof(C49B)=
 Sof(H49D)=Sof(H49E)=Sof(H49F)=Sof(F4B)=Sof(F6B)=Sof(F7B)=Sof(F8B)=1-FVAR(1)
 Sof(H1A)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(C23A)=Sof(H23A)=Sof(H23B)=Sof(C24A)=
 Sof(H24A)=Sof(H24B)=Sof(C48A)=Sof(H48A)=Sof(H48B)=Sof(H48C)=Sof(C49A)=
 Sof(H49A)=Sof(H49B)=Sof(H49C)=Sof(F4A)=Sof(F6A)=Sof(F7A)=Sof(F8A)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C1(H1A), C1(H1B)
5.b Secondary CH2 refined with riding coordinates:
 C2A(H2AA,H2AB), C2B(H2BA,H2BB), C3(H3A,H3B), C11(H11A,H11B), C13(H13A,H13B),
 C21(H21A,H21B), C23A(H23A,H23B), C23B(H23C,H23D), C24A(H24A,H24B), C24B(H24C,
 H24D), C32(H32A,H32B), C34(H34A,H34B), C42(H42A,H42B)
5.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C16(H16), C17(H17), C18(H18), C19(H19),
 C27(H27), C28(H28), C29(H29), C30(H30), C37(H37), C38(H38), C39(H39), C40(H40),
  C44(H44), C47(H47), C50(H50), C53(H53)
5.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C22(H22A,H22B,H22C), C33(H33A,H33B,H33C), C43(H43A,H43B,
 H43C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C48A(H48A,H48B,H48C),
 C48B(H48D,H48E,H48F), C49A(H49A,H49B,H49C), C49B(H49D,H49E,H49F), C51(H51A,
 H51B,H51C), C52(H52A,H52B,H52C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.54486(7) 0.60263(6) 0.75807(4) 0.0354(2) Uani 1 1 d . . . . .
Fe2 Fe 0.59672(7) 0.84690(6) 0.81298(4) 0.0329(2) Uani 1 1 d . . . . .
S1 S 0.40332(12) 0.82031(10) 0.76961(8) 0.0346(3) Uani 1 1 d D . . . .
O1 O 0.6442(3) 0.7269(3) 0.7968(2) 0.0426(10) Uani 1 1 d . . . . .
O2 O 0.3691(3) 0.5876(3) 0.7334(2) 0.0388(10) Uani 1 1 d . . . . .
O3 O 0.5197(5) 0.6086(4) 0.8753(3) 0.0693(16) Uani 1 1 d . . . . .
N1 N 0.7209(4) 0.5639(4) 0.7529(3) 0.0416(13) Uani 1 1 d D . . . .
N2 N 0.5725(4) 0.6050(3) 0.6459(2) 0.0296(10) Uani 1 1 d . . . . .
N3 N 0.6660(4) 0.5675(3) 0.5500(3) 0.0337(11) Uani 1 1 d . . . . .
N4 N 0.5222(4) 0.4551(4) 0.7497(3) 0.0402(12) Uani 1 1 d . . . . .
N5 N 0.5967(6) 0.3353(4) 0.7644(3) 0.0563(16) Uani 1 1 d . . . . .
N6 N 0.7876(4) 0.8954(3) 0.8598(2) 0.0341(11) Uani 1 1 d D . . . .
N7 N 0.6508(4) 0.9399(4) 0.7495(3) 0.0382(8) Uani 1 1 d . . . . .
N8 N 0.7815(4) 1.0434(4) 0.7261(3) 0.0382(8) Uani 1 1 d . . . . .
N9 N 0.6032(4) 0.8851(3) 0.9298(3) 0.0343(11) Uani 1 1 d . . . . .
N10 N 0.6933(5) 0.9544(4) 1.0459(3) 0.0451(13) Uani 1 1 d . . . . .
N11 N 0.2028(5) 0.6193(4) 0.7591(4) 0.0633(18) Uani 1 1 d . . . . .
N12 N 0.5509(6) 0.6479(4) 1.0018(3) 0.0661(18) Uani 1 1 d D . . . .
C1 C 0.7583(5) 0.7313(4) 0.7998(4) 0.0423(15) Uani 1 1 d D . . . .
H1A H 0.7775 0.7436 0.7513 0.051 Uiso 0.676(5) 1 calc R . P A 1
H1B H 0.7675 0.7198 0.8514 0.051 Uiso 0.324(5) 1 calc R . P A 2
C2A C 0.7927(7) 0.6418(5) 0.8047(5) 0.0352(11) Uani 0.676(5) 1 d D . P A 1
H2AA H 0.8704 0.6432 0.7941 0.042 Uiso 0.676(5) 1 calc R . P A 1
H2AB H 0.7920 0.6348 0.8569 0.042 Uiso 0.676(5) 1 calc R . P A 1
C2B C 0.8055(12) 0.6517(9) 0.7674(10) 0.0352(11) Uani 0.324(5) 1 d D . P A 2
H2BA H 0.8720 0.6487 0.8024 0.042 Uiso 0.324(5) 1 calc R . P A 2
H2BB H 0.8303 0.6583 0.7192 0.042 Uiso 0.324(5) 1 calc R . P A 2
C3 C 0.7365(5) 0.5357(4) 0.6739(3) 0.0376(14) Uani 1 1 d . . . . .
H3A H 0.7238 0.4686 0.6579 0.045 Uiso 1 1 calc R . . . .
H3B H 0.8145 0.5591 0.6690 0.045 Uiso 1 1 calc R . . . .
C4 C 0.6578(5) 0.5701(4) 0.6238(3) 0.0343(13) Uani 1 1 d . . . . .
C5 C 0.5224(5) 0.6308(4) 0.5843(3) 0.0305(12) Uani 1 1 d . . . . .
C6 C 0.4338(5) 0.6766(4) 0.5775(3) 0.0347(13) Uani 1 1 d . . . . .
H6 H 0.3966 0.6962 0.6191 0.042 Uiso 1 1 calc R . . . .
C7 C 0.4019(5) 0.6924(4) 0.5082(3) 0.0369(13) Uani 1 1 d . . . . .
H7 H 0.3405 0.7226 0.5014 0.044 Uiso 1 1 calc R . . . .
C8 C 0.4581(5) 0.6649(4) 0.4471(3) 0.0446(15) Uani 1 1 d . . . . .
H8 H 0.4333 0.6763 0.3998 0.054 Uiso 1 1 calc R . . . .
C9 C 0.5471(5) 0.6224(4) 0.4540(3) 0.0388(14) Uani 1 1 d . . . . .
H9 H 0.5852 0.6041 0.4125 0.047 Uiso 1 1 calc R . . . .
C10 C 0.5802(5) 0.6067(4) 0.5236(3) 0.0328(12) Uani 1 1 d . . . . .
C11 C 0.7507(5) 0.5331(4) 0.5069(4) 0.0406(14) Uani 1 1 d . . . . .
H11A H 0.7140 0.5005 0.4550 0.049 Uiso 1 1 calc R . . . .
H11B H 0.7832 0.4892 0.5307 0.049 Uiso 1 1 calc R . . . .
C12 C 0.8433(6) 0.6073(5) 0.5026(4) 0.059(2) Uani 1 1 d . . . . .
H12A H 0.8124 0.6487 0.4758 0.088 Uiso 1 1 calc GR . . . .
H12B H 0.8993 0.5806 0.4754 0.088 Uiso 1 1 calc GR . . . .
H12C H 0.8787 0.6409 0.5538 0.088 Uiso 1 1 calc GR . . . .
C13 C 0.7238(6) 0.4878(6) 0.7892(4) 0.056(2) Uani 1 1 d . . . . .
H13A H 0.7393 0.5112 0.8447 0.067 Uiso 1 1 calc R . . . .
H13B H 0.7844 0.4553 0.7734 0.067 Uiso 1 1 calc R . . . .
C14 C 0.6151(6) 0.4250(5) 0.7671(3) 0.0484(17) Uani 1 1 d . . . . .
C15 C 0.4373(6) 0.3794(5) 0.7364(3) 0.0464(16) Uani 1 1 d . . . . .
C16 C 0.3231(6) 0.3687(5) 0.7149(4) 0.0469(16) Uani 1 1 d . . . . .
H16 H 0.2894 0.4189 0.7087 0.056 Uiso 1 1 calc R . . . .
C17 C 0.2587(7) 0.2832(5) 0.7026(4) 0.0564(19) Uani 1 1 d . . . . .
H17 H 0.1801 0.2754 0.6875 0.068 Uiso 1 1 calc R . . . .
C18 C 0.3052(8) 0.2082(6) 0.7116(4) 0.066(2) Uani 1 1 d . . . . .
H18 H 0.2583 0.1506 0.7028 0.080 Uiso 1 1 calc R . . . .
C19 C 0.4175(9) 0.2171(5) 0.7328(4) 0.067(2) Uani 1 1 d . . . . .
H19 H 0.4505 0.1668 0.7395 0.081 Uiso 1 1 calc R . . . .
C20 C 0.4823(7) 0.3030(5) 0.7442(4) 0.0515(18) Uani 1 1 d . . . . .
C21 C 0.6844(8) 0.2822(7) 0.7788(5) 0.080(3) Uani 1 1 d . . . . .
H21A H 0.7470 0.2976 0.7517 0.096 Uiso 1 1 calc R . . . .
H21B H 0.6532 0.2168 0.7590 0.096 Uiso 1 1 calc R . . . .
C22 C 0.7277(9) 0.3008(7) 0.8614(5) 0.091(3) Uani 1 1 d . . . . .
H22A H 0.7820 0.2616 0.8694 0.136 Uiso 1 1 calc GR . . . .
H22B H 0.6653 0.2884 0.8887 0.136 Uiso 1 1 calc GR . . . .
H22C H 0.7643 0.3645 0.8802 0.136 Uiso 1 1 calc GR . . . .
C23A C 0.8231(7) 0.8062(6) 0.8610(5) 0.0352(11) Uani 0.676(5) 1 d D . P A 1
H23A H 0.9036 0.8114 0.8563 0.042 Uiso 0.676(5) 1 calc R . P A 1
H23B H 0.8138 0.7923 0.9101 0.042 Uiso 0.676(5) 1 calc R . P A 1
C23B C 0.8378(12) 0.8203(9) 0.8253(10) 0.0352(11) Uani 0.324(5) 1 d D . P A 2
H23C H 0.9006 0.8143 0.8619 0.042 Uiso 0.324(5) 1 calc R . P A 2
H23D H 0.8694 0.8342 0.7811 0.042 Uiso 0.324(5) 1 calc R . P A 2
C24A C 0.8432(7) 0.9398(7) 0.8064(5) 0.0352(11) Uani 0.676(5) 1 d D . P A 1
H24A H 0.8737 0.8950 0.7706 0.042 Uiso 0.676(5) 1 calc R . P A 1
H24B H 0.9058 0.9888 0.8345 0.042 Uiso 0.676(5) 1 calc R . P A 1
C24B C 0.8314(14) 0.9822(12) 0.8385(10) 0.0352(11) Uani 0.324(5) 1 d D . P A 2
H24C H 0.9108 0.9852 0.8313 0.042 Uiso 0.324(5) 1 calc R . P A 2
H24D H 0.8255 1.0359 0.8782 0.042 Uiso 0.324(5) 1 calc R . P A 2
C25 C 0.7567(5) 0.9787(5) 0.7640(4) 0.0439(15) Uani 1 1 d . . . . .
C26 C 0.6020(5) 0.9793(4) 0.6958(3) 0.0323(12) Uani 1 1 d . . . . .
C27 C 0.4934(5) 0.9640(5) 0.6584(3) 0.0420(15) Uani 1 1 d . . . . .
H27 H 0.4368 0.9204 0.6681 0.050 Uiso 1 1 calc R . . . .
C28 C 0.4694(6) 1.0134(5) 0.6069(4) 0.0504(17) Uani 1 1 d . . . . .
H28 H 0.3953 1.0038 0.5806 0.060 Uiso 1 1 calc R . . . .
C29 C 0.5522(6) 1.0775(5) 0.5924(4) 0.0495(17) Uani 1 1 d . . . . .
H29 H 0.5324 1.1109 0.5568 0.059 Uiso 1 1 calc R . . . .
C30 C 0.6602(6) 1.0939(5) 0.6276(4) 0.0460(16) Uani 1 1 d . . . . .
H30 H 0.7166 1.1368 0.6171 0.055 Uiso 1 1 calc R . . . .
C31 C 0.6828(5) 1.0439(4) 0.6800(3) 0.0371(13) Uani 1 1 d . . . . .
C32 C 0.8895(6) 1.1040(6) 0.7302(4) 0.0580(19) Uani 1 1 d . . . . .
H32A H 0.8756 1.1646 0.7258 0.070 Uiso 1 1 calc R . . . .
H32B H 0.9365 1.1115 0.7796 0.070 Uiso 1 1 calc R . . . .
C33 C 0.9489(6) 1.0657(6) 0.6689(5) 0.067(2) Uani 1 1 d . . . . .
H33A H 0.9041 1.0616 0.6200 0.101 Uiso 1 1 calc GR . . . .
H33B H 0.9605 1.0050 0.6724 0.101 Uiso 1 1 calc GR . . . .
H33C H 1.0216 1.1050 0.6734 0.101 Uiso 1 1 calc GR . . . .
C34 C 0.8029(6) 0.9466(6) 0.9363(4) 0.064(2) Uani 1 1 d . . . . .
H34A H 0.8202 1.0122 0.9382 0.076 Uiso 1 1 calc R . . . .
H34B H 0.8671 0.9311 0.9657 0.076 Uiso 1 1 calc R . . . .
C35 C 0.6998(5) 0.9272(4) 0.9707(3) 0.0413(15) Uani 1 1 d . . . . .
C36 C 0.5273(5) 0.8841(4) 0.9806(3) 0.0328(12) Uani 1 1 d . . . . .
C37 C 0.4141(5) 0.8490(4) 0.9679(3) 0.0406(14) Uani 1 1 d . . . . .
H37 H 0.3755 0.8210 0.9183 0.049 Uiso 1 1 calc R . . . .
C38 C 0.3590(6) 0.8559(5) 1.0296(4) 0.0480(16) Uani 1 1 d . . . . .
H38 H 0.2817 0.8303 1.0229 0.058 Uiso 1 1 calc R . . . .
C39 C 0.4157(6) 0.9002(5) 1.1019(4) 0.0483(16) Uani 1 1 d . . . . .
H39 H 0.3751 0.9051 1.1432 0.058 Uiso 1 1 calc R . . . .
C40 C 0.5272(6) 0.9368(4) 1.1156(3) 0.0477(17) Uani 1 1 d . . . . .
H40 H 0.5649 0.9673 1.1649 0.057 Uiso 1 1 calc R . . . .
C41 C 0.5822(5) 0.9268(4) 1.0535(3) 0.0378(14) Uani 1 1 d . . . . .
C42 C 0.7789(7) 1.0087(6) 1.1069(4) 0.071(2) Uani 1 1 d . . . . .
H42A H 0.7465 1.0552 1.1396 0.085 Uiso 1 1 calc R . . . .
H42B H 0.8397 1.0402 1.0859 0.085 Uiso 1 1 calc R . . . .
C43 C 0.8254(7) 0.9496(7) 1.1524(5) 0.083(3) Uani 1 1 d . . . . .
H43A H 0.8597 0.9050 1.1203 0.124 Uiso 1 1 calc GR . . . .
H43B H 0.7649 0.9181 1.1727 0.124 Uiso 1 1 calc GR . . . .
H43C H 0.8821 0.9871 1.1942 0.124 Uiso 1 1 calc GR . . . .
C44 C 0.3102(6) 0.6246(5) 0.7764(4) 0.0540(18) Uani 1 1 d . . . . .
H44 H 0.3457 0.6592 0.8252 0.065 Uiso 1 1 calc R . . . .
C45 C 0.1438(7) 0.5692(6) 0.6855(6) 0.081(3) Uani 1 1 d . . . . .
H45A H 0.1969 0.5627 0.6495 0.122 Uiso 1 1 calc GR . . . .
H45B H 0.0867 0.6019 0.6686 0.122 Uiso 1 1 calc GR . . . .
H45C H 0.1078 0.5090 0.6884 0.122 Uiso 1 1 calc GR . . . .
C46 C 0.1382(8) 0.6695(8) 0.8103(8) 0.123(5) Uani 1 1 d . . . . .
H46A H 0.1893 0.7104 0.8535 0.185 Uiso 1 1 calc GR . . . .
H46B H 0.0866 0.6267 0.8282 0.185 Uiso 1 1 calc GR . . . .
H46C H 0.0953 0.7049 0.7835 0.185 Uiso 1 1 calc GR . . . .
C47 C 0.5707(9) 0.6476(6) 0.9341(5) 0.0729(18) Uani 1 1 d . . . . .
H47 H 0.6384 0.6858 0.9320 0.087 Uiso 1 1 calc R . . . .
C48A C 0.4535(11) 0.5867(8) 1.0129(7) 0.0729(18) Uani 0.676(5) 1 d D . P A 1
H48A H 0.3942 0.6211 1.0256 0.109 Uiso 0.676(5) 1 calc GR . P A 1
H48B H 0.4754 0.5590 1.0542 0.109 Uiso 0.676(5) 1 calc GR . P A 1
H48C H 0.4260 0.5391 0.9664 0.109 Uiso 0.676(5) 1 calc GR . P A 1
C48B C 0.4279(15) 0.6233(19) 1.0032(15) 0.0729(18) Uani 0.324(5) 1 d D . P A 2
H48D H 0.3924 0.6759 1.0012 0.109 Uiso 0.324(5) 1 calc GR . P A 2
H48E H 0.4167 0.6046 1.0497 0.109 Uiso 0.324(5) 1 calc GR . P A 2
H48F H 0.3943 0.5732 0.9595 0.109 Uiso 0.324(5) 1 calc GR . P A 2
C49A C 0.6311(12) 0.7077(9) 1.0658(6) 0.0729(18) Uani 0.676(5) 1 d D . P A 1
H49A H 0.6979 0.7326 1.0473 0.109 Uiso 0.676(5) 1 calc GR . P A 1
H49B H 0.6524 0.6728 1.1020 0.109 Uiso 0.676(5) 1 calc GR . P A 1
H49C H 0.5963 0.7574 1.0906 0.109 Uiso 0.676(5) 1 calc GR . P A 1
C49B C 0.589(3) 0.705(2) 1.0775(10) 0.0729(18) Uani 0.324(5) 1 d D . P A 2
H49D H 0.6592 0.7452 1.0785 0.109 Uiso 0.324(5) 1 calc GR . P A 2
H49E H 0.6005 0.6666 1.1127 0.109 Uiso 0.324(5) 1 calc GR . P A 2
H49F H 0.5320 0.7411 1.0924 0.109 Uiso 0.324(5) 1 calc GR . P A 2
H1 H 0.383(16) 0.894(6) 0.793(11) 0.30(9) Uiso 1 1 d D . . . .
F1 F 0.9184(4) 0.4055(3) 0.5904(3) 0.0739(11) Uani 1 1 d . . . . .
F2 F 0.9381(4) 0.4184(4) 0.7150(2) 0.0738(13) Uani 1 1 d . . . . .
F3 F 0.8067(4) 0.3099(3) 0.6353(3) 0.0809(14) Uani 1 1 d . . . . .
F4A F 0.9989(6) 0.3094(6) 0.6327(5) 0.0739(11) Uani 0.676(5) 1 d D . P A 1
F4B F 0.9638(14) 0.2832(11) 0.6479(10) 0.0739(11) Uani 0.324(5) 1 d D . P A 2
B1 B 0.9141(6) 0.3571(6) 0.6453(5) 0.0484(19) Uani 1 1 d D . . . .
F5 F 0.9066(4) 1.1660(4) 0.9158(3) 0.0882(11) Uani 1 1 d D . . . .
F6A F 0.9366(7) 1.2765(6) 1.0133(5) 0.0882(11) Uani 0.676(5) 1 d D . P A 1
F6B F 0.9784(15) 1.2694(11) 1.0435(8) 0.0882(11) Uani 0.324(5) 1 d D . P A 2
F7A F 0.9406(7) 1.1429(6) 1.0329(5) 0.0882(11) Uani 0.676(5) 1 d D . P A 1
F7B F 0.9726(16) 1.1175(11) 1.0100(10) 0.0882(11) Uani 0.324(5) 1 d D . P A 2
F8A F 1.0855(6) 1.2194(6) 0.9786(5) 0.0882(11) Uani 0.676(5) 1 d D . P A 1
F8B F 1.0757(12) 1.1836(14) 0.9643(11) 0.0882(11) Uani 0.324(5) 1 d D . P A 2
B2 B 0.9726(6) 1.1967(5) 0.9845(4) 0.058(2) Uani 1 1 d D . . . .
O4 O 0.8820(4) 0.8072(4) 0.6483(2) 0.0552(13) Uani 1 1 d . . . . .
N13 N 0.7898(4) 0.8424(4) 0.5473(3) 0.0405(12) Uani 1 1 d . . . . .
C50 C 0.7970(6) 0.8177(4) 0.6121(3) 0.0448(15) Uani 1 1 d . . . . .
H50 H 0.7295 0.8072 0.6322 0.054 Uiso 1 1 calc R . . . .
C51 C 0.6837(6) 0.8556(5) 0.5103(4) 0.0482(16) Uani 1 1 d . . . . .
H51A H 0.6245 0.8417 0.5398 0.072 Uiso 1 1 calc GR . . . .
H51B H 0.6653 0.8152 0.4595 0.072 Uiso 1 1 calc GR . . . .
H51C H 0.6899 0.9188 0.5069 0.072 Uiso 1 1 calc GR . . . .
C52 C 0.8876(6) 0.8602(5) 0.5114(4) 0.0542(18) Uani 1 1 d . . . . .
H52A H 0.9550 0.8583 0.5451 0.081 Uiso 1 1 calc GR . . . .
H52B H 0.8931 0.9202 0.5008 0.081 Uiso 1 1 calc GR . . . .
H52C H 0.8806 0.8139 0.4640 0.081 Uiso 1 1 calc GR . . . .
O5 O 0.8116(5) 1.0549(4) 0.4809(3) 0.0732(16) Uani 1 1 d . . . . .
N14 N 0.8313(4) 1.1554(4) 0.4087(3) 0.0450(13) Uani 1 1 d . . . . .
C53 C 0.8272(5) 1.1327(5) 0.4739(4) 0.0522(17) Uani 1 1 d . . . . .
H53 H 0.8371 1.1803 0.5184 0.063 Uiso 1 1 calc R . . . .
C54 C 0.8225(7) 1.0872(6) 0.3396(4) 0.069(2) Uani 1 1 d . . . . .
H54A H 0.8944 1.0921 0.3209 0.103 Uiso 1 1 calc GR . . . .
H54B H 0.7644 1.0960 0.3018 0.103 Uiso 1 1 calc GR . . . .
H54C H 0.8025 1.0269 0.3489 0.103 Uiso 1 1 calc GR . . . .
C55 C 0.8554(6) 1.2475(5) 0.4048(5) 0.063(2) Uani 1 1 d . . . . .
H55A H 0.8573 1.2874 0.4547 0.094 Uiso 1 1 calc GR . . . .
H55B H 0.7973 1.2591 0.3686 0.094 Uiso 1 1 calc GR . . . .
H55C H 0.9284 1.2594 0.3883 0.094 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 2.032(4) . ?
Fe1 O2 2.110(4) . ?
Fe1 O3 2.197(5) . ?
Fe1 N1 2.325(5) . ?
Fe1 N2 2.137(4) . ?
Fe1 N4 2.212(6) . ?
Fe2 S1 2.3487(17) . ?
Fe2 O1 1.987(4) . ?
Fe2 N6 2.337(5) . ?
Fe2 N7 2.119(5) . ?
Fe2 N9 2.087(5) . ?
O1 C1 1.381(7) . ?
O2 C44 1.234(8) . ?
O3 C47 1.166(10) . ?
N1 C2A 1.446(9) . ?
N1 C2B 1.523(13) . ?
N1 C3 1.465(8) . ?
N1 C13 1.474(9) . ?
N2 C4 1.309(7) . ?
N2 C5 1.389(7) . ?
N3 C4 1.365(7) . ?
N3 C10 1.379(7) . ?
N3 C11 1.466(7) . ?
N4 C14 1.321(8) . ?
N4 C15 1.394(9) . ?
N5 C14 1.353(9) . ?
N5 C20 1.389(10) . ?
N5 C21 1.476(9) . ?
N6 C23A 1.504(9) . ?
N6 C23B 1.446(13) . ?
N6 C24A 1.487(9) . ?
N6 C24B 1.514(15) . ?
N6 C34 1.427(8) . ?
N7 C25 1.311(8) . ?
N7 C26 1.392(7) . ?
N8 C25 1.356(8) . ?
N8 C31 1.394(7) . ?
N8 C32 1.482(8) . ?
N9 C35 1.313(8) . ?
N9 C36 1.393(7) . ?
N10 C35 1.369(7) . ?
N10 C41 1.394(8) . ?
N10 C42 1.447(9) . ?
N11 C44 1.300(9) . ?
N11 C45 1.444(11) . ?
N11 C46 1.463(11) . ?
N12 C47 1.297(9) . ?
N12 C48A 1.467(11) . ?
N12 C48B 1.499(16) . ?
N12 C49A 1.471(12) . ?
N12 C49B 1.449(15) . ?
C1 C2A 1.516(9) . ?
C1 C2B 1.468(13) . ?
C1 C23A 1.470(9) . ?
C1 C23B 1.499(13) . ?
C3 C4 1.489(8) . ?
C5 C6 1.386(8) . ?
C5 C10 1.400(8) . ?
C6 C7 1.374(8) . ?
C7 C8 1.403(9) . ?
C8 C9 1.360(9) . ?
C9 C10 1.382(8) . ?
C11 C12 1.505(9) . ?
C13 C14 1.476(11) . ?
C15 C16 1.381(10) . ?
C15 C20 1.397(9) . ?
C16 C17 1.384(10) . ?
C17 C18 1.393(11) . ?
C18 C19 1.360(12) . ?
C19 C20 1.393(11) . ?
C21 C22 1.498(12) . ?
C24A C25 1.513(10) . ?
C24B C25 1.541(17) . ?
C26 C27 1.383(8) . ?
C26 C31 1.396(8) . ?
C27 C28 1.374(9) . ?
C28 C29 1.395(9) . ?
C29 C30 1.362(9) . ?
C30 C31 1.388(8) . ?
C32 C33 1.473(11) . ?
C34 C35 1.496(9) . ?
C36 C37 1.380(9) . ?
C36 C41 1.394(8) . ?
C37 C38 1.379(9) . ?
C38 C39 1.397(9) . ?
C39 C40 1.366(10) . ?
C40 C41 1.383(9) . ?
C42 C43 1.496(13) . ?
F1 B1 1.383(9) . ?
F2 B1 1.380(9) . ?
F3 B1 1.372(9) . ?
F4A B1 1.371(10) . ?
F4B B1 1.375(14) . ?
F5 B2 1.361(8) . ?
F6A B2 1.381(10) . ?
F6B B2 1.360(13) . ?
F7A B2 1.394(9) . ?
F7B B2 1.398(13) . ?
F8A B2 1.396(10) . ?
F8B B2 1.385(13) . ?
O4 C50 1.219(8) . ?
N13 C50 1.327(8) . ?
N13 C51 1.455(8) . ?
N13 C52 1.452(8) . ?
O5 C53 1.220(9) . ?
N14 C53 1.326(9) . ?
N14 C54 1.438(9) . ?
N14 C55 1.424(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 O2 121.52(16) . . ?
O1 Fe1 O3 87.5(2) . . ?
O1 Fe1 N1 79.41(17) . . ?
O1 Fe1 N2 89.34(18) . . ?
O1 Fe1 N4 148.19(18) . . ?
O2 Fe1 O3 85.95(19) . . ?
O2 Fe1 N1 157.65(17) . . ?
O2 Fe1 N2 94.83(17) . . ?
O2 Fe1 N4 88.05(17) . . ?
O3 Fe1 N1 104.0(2) . . ?
O3 Fe1 N4 82.8(2) . . ?
N2 Fe1 O3 176.7(2) . . ?
N2 Fe1 N1 76.38(18) . . ?
N2 Fe1 N4 100.37(18) . . ?
N4 Fe1 N1 73.71(19) . . ?
O1 Fe2 S1 107.23(13) . . ?
O1 Fe2 N6 80.97(17) . . ?
O1 Fe2 N7 120.5(2) . . ?
O1 Fe2 N9 102.91(18) . . ?
N6 Fe2 S1 171.79(13) . . ?
N7 Fe2 S1 99.05(13) . . ?
N7 Fe2 N6 75.94(17) . . ?
N9 Fe2 S1 102.06(14) . . ?
N9 Fe2 N6 75.87(18) . . ?
N9 Fe2 N7 122.6(2) . . ?
Fe2 O1 Fe1 127.4(2) . . ?
C1 O1 Fe1 117.4(3) . . ?
C1 O1 Fe2 114.1(3) . . ?
C44 O2 Fe1 124.5(5) . . ?
C47 O3 Fe1 134.2(6) . . ?
C2A N1 Fe1 102.0(4) . . ?
C2A N1 C3 121.4(6) . . ?
C2A N1 C13 106.1(5) . . ?
C2B N1 Fe1 107.5(6) . . ?
C3 N1 Fe1 109.4(3) . . ?
C3 N1 C2B 92.9(8) . . ?
C3 N1 C13 110.1(5) . . ?
C13 N1 Fe1 106.7(4) . . ?
C13 N1 C2B 128.8(8) . . ?
C4 N2 Fe1 115.8(4) . . ?
C4 N2 C5 105.7(5) . . ?
C5 N2 Fe1 138.4(4) . . ?
C4 N3 C10 106.4(4) . . ?
C4 N3 C11 127.7(5) . . ?
C10 N3 C11 125.9(5) . . ?
C14 N4 Fe1 114.9(5) . . ?
C14 N4 C15 104.5(6) . . ?
C15 N4 Fe1 140.4(4) . . ?
C14 N5 C20 107.8(6) . . ?
C14 N5 C21 125.3(7) . . ?
C20 N5 C21 126.9(7) . . ?
C23A N6 Fe2 100.7(4) . . ?
C23B N6 Fe2 103.7(6) . . ?
C23B N6 C24B 112.5(11) . . ?
C24A N6 Fe2 109.7(4) . . ?
C24A N6 C23A 111.6(6) . . ?
C24B N6 Fe2 110.6(7) . . ?
C34 N6 Fe2 110.2(4) . . ?
C34 N6 C23A 106.9(6) . . ?
C34 N6 C23B 130.5(9) . . ?
C34 N6 C24A 116.6(6) . . ?
C34 N6 C24B 88.2(9) . . ?
C25 N7 Fe2 117.6(4) . . ?
C25 N7 C26 105.0(5) . . ?
C26 N7 Fe2 137.2(4) . . ?
C25 N8 C31 106.4(5) . . ?
C25 N8 C32 129.3(5) . . ?
C31 N8 C32 124.3(5) . . ?
C35 N9 Fe2 117.5(4) . . ?
C35 N9 C36 105.6(5) . . ?
C36 N9 Fe2 136.8(4) . . ?
C35 N10 C41 106.6(5) . . ?
C35 N10 C42 128.7(6) . . ?
C41 N10 C42 124.5(6) . . ?
C44 N11 C45 120.9(7) . . ?
C44 N11 C46 121.9(8) . . ?
C45 N11 C46 117.0(7) . . ?
C47 N12 C48A 119.9(8) . . ?
C47 N12 C48B 111.3(12) . . ?
C47 N12 C49A 118.0(9) . . ?
C47 N12 C49B 137.4(14) . . ?
C48A N12 C49A 122.0(8) . . ?
C49B N12 C48B 100.9(17) . . ?
O1 C1 C2A 111.9(5) . . ?
O1 C1 C2B 121.5(7) . . ?
O1 C1 C23A 112.5(6) . . ?
O1 C1 C23B 121.2(7) . . ?
C2B C1 C23B 116.6(9) . . ?
C23A C1 C2A 111.1(6) . . ?
N1 C2A C1 113.6(6) . . ?
C1 C2B N1 111.9(9) . . ?
N1 C3 C4 111.2(5) . . ?
N2 C4 N3 113.0(5) . . ?
N2 C4 C3 123.3(5) . . ?
N3 C4 C3 123.8(5) . . ?
N2 C5 C10 108.8(5) . . ?
C6 C5 N2 130.5(5) . . ?
C6 C5 C10 120.6(5) . . ?
C7 C6 C5 117.3(5) . . ?
C6 C7 C8 121.4(6) . . ?
C9 C8 C7 121.6(6) . . ?
C8 C9 C10 117.4(6) . . ?
N3 C10 C5 106.0(5) . . ?
N3 C10 C9 132.3(5) . . ?
C9 C10 C5 121.6(5) . . ?
N3 C11 C12 112.7(5) . . ?
N1 C13 C14 109.6(5) . . ?
N4 C14 N5 112.9(7) . . ?
N4 C14 C13 120.5(7) . . ?
N5 C14 C13 126.5(6) . . ?
N4 C15 C20 110.5(6) . . ?
C16 C15 N4 131.2(6) . . ?
C16 C15 C20 118.3(7) . . ?
C15 C16 C17 118.5(7) . . ?
C16 C17 C18 122.2(8) . . ?
C19 C18 C17 120.3(8) . . ?
C18 C19 C20 117.4(7) . . ?
N5 C20 C15 104.3(6) . . ?
N5 C20 C19 132.4(7) . . ?
C19 C20 C15 123.3(8) . . ?
N5 C21 C22 111.5(7) . . ?
C1 C23A N6 112.5(6) . . ?
N6 C23B C1 114.1(10) . . ?
N6 C24A C25 108.0(6) . . ?
N6 C24B C25 105.1(10) . . ?
N7 C25 N8 113.6(5) . . ?
N7 C25 C24A 121.0(6) . . ?
N7 C25 C24B 121.8(8) . . ?
N8 C25 C24A 124.3(6) . . ?
N8 C25 C24B 119.6(7) . . ?
N7 C26 C31 109.7(5) . . ?
C27 C26 N7 131.2(6) . . ?
C27 C26 C31 119.2(5) . . ?
C28 C27 C26 118.2(6) . . ?
C27 C28 C29 121.1(6) . . ?
C30 C29 C28 122.3(6) . . ?
C29 C30 C31 115.8(6) . . ?
N8 C31 C26 105.3(5) . . ?
C30 C31 N8 131.4(6) . . ?
C30 C31 C26 123.4(5) . . ?
C33 C32 N8 110.2(7) . . ?
N6 C34 C35 110.7(5) . . ?
N9 C35 N10 112.8(6) . . ?
N9 C35 C34 122.3(5) . . ?
N10 C35 C34 124.9(6) . . ?
N9 C36 C41 109.7(5) . . ?
C37 C36 N9 129.9(5) . . ?
C37 C36 C41 120.5(5) . . ?
C38 C37 C36 117.7(6) . . ?
C37 C38 C39 120.6(6) . . ?
C40 C39 C38 122.6(6) . . ?
C39 C40 C41 116.1(6) . . ?
C36 C41 N10 105.5(5) . . ?
C40 C41 N10 132.1(6) . . ?
C40 C41 C36 122.4(6) . . ?
N10 C42 C43 110.0(7) . . ?
O2 C44 N11 124.1(7) . . ?
O3 C47 N12 131.0(10) . . ?
F2 B1 F1 108.1(7) . . ?
F3 B1 F1 107.1(6) . . ?
F3 B1 F2 109.7(6) . . ?
F3 B1 F4B 94.8(9) . . ?
F4A B1 F1 101.2(6) . . ?
F4A B1 F2 111.3(7) . . ?
F4A B1 F3 118.5(8) . . ?
F4B B1 F1 125.8(9) . . ?
F4B B1 F2 109.8(10) . . ?
F5 B2 F6A 101.9(6) . . ?
F5 B2 F7A 110.3(7) . . ?
F5 B2 F7B 102.6(10) . . ?
F5 B2 F8A 112.3(7) . . ?
F5 B2 F8B 100.1(10) . . ?
F6A B2 F7A 103.0(7) . . ?
F6A B2 F8A 107.2(7) . . ?
F6B B2 F5 133.5(10) . . ?
F6B B2 F7B 110.5(12) . . ?
F6B B2 F8B 113.9(12) . . ?
F7A B2 F8A 120.1(8) . . ?
F8B B2 F7B 85.5(13) . . ?
C50 N13 C51 121.2(6) . . ?
C50 N13 C52 121.6(5) . . ?
C52 N13 C51 117.1(5) . . ?
O4 C50 N13 126.2(6) . . ?
C53 N14 C54 120.9(7) . . ?
C53 N14 C55 121.9(6) . . ?
C55 N14 C54 116.9(7) . . ?
O5 C53 N14 124.6(8) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.000 273.1 72.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1a
_database_code_depnum_ccdc_archive 'CCDC 1871397'
_audit_update_record             
;
2018-10-04 deposited with the CCDC.
2019-01-04 downloaded from the CCDC.
;
_audit_creation_date             2018-10-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C46 H59 Fe2 N11 O3 S, 2(B F4)'
_chemical_formula_sum            'C46 H59 B2 F8 Fe2 N11 O3 S'
_chemical_formula_weight         1131.42
_chemical_melting_point          ?
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.9837(16)
_cell_length_b                   22.878(3)
_cell_length_c                   16.0002(16)
_cell_angle_alpha                90
_cell_angle_beta                 97.816(3)
_cell_angle_gamma                90
_cell_volume                     5071.2(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.15
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.909
_shelx_estimated_absorpt_T_min   0.862
_exptl_absorpt_coefficient_mu    0.695
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1258 before and 0.0963 after correction.
The Ratio of minimum to maximum transmission is 0.8803.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2344
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1543
_diffrn_reflns_av_unetI/netI     0.0680
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            129203
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.746
_diffrn_reflns_theta_min         2.196
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8VENTURE with PHOTON II Detector'
_diffrn_measurement_method       'phi, omega and kappa scan'
_diffrn_radiation_monochromator  ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source_type              Micro-focus
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5473
_reflns_number_total             9652
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.38A (Bruker, 2016)'
_computing_data_collection       'APEX2 v2017.3-0 (Bruker-Axs,2016)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXD (Sheldrick, 2015)'
_refine_diff_density_max         1.732
_refine_diff_density_min         -1.212
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.613
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         9652
_refine_ls_number_restraints     93
_refine_ls_R_factor_all          0.2097
_refine_ls_R_factor_gt           0.1418
_refine_ls_restrained_S_all      1.623
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4088
_refine_ls_wR_factor_ref         0.4539
_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.
;
# Start validation reply form
_vrf_PLAT410_1a                  
;
PROBLEM: Short Intra H...H Contact  H3A      ..H13C     .       1.33 Ang.  
         x,y,z  =      1_555 Check 
RESPONSE: H13C is attached to one part, C13B, of a disordered methylene group.
;
# END validation reply form
# Start validation reply form
_vrf_PLAT084_1a                  
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.45 Report 
RESPONSE: Data quality was poor. Better crystal could not be obtained.
;
# END validation reply form
# Start validation reply form
_vrf_PLAT232_1a                  
;
PROBLEM: Hirshfeld Test Diff (M-X)  Fe1      --S1       .       14.3 s.u. 
RESPONSE: Data quality was poor. Better crystal could not be obtained.
;
# END validation reply form
# Start validation reply form
_vrf_PLAT260_1a                  
;
PROBLEM:  Large Average Ueq of Residue Including  F1  0.155 Check
          Large Average Ueq of Residue Including  O3  0.168 Check 
RESPONSE: Data quality was poor. Better crystal could not be obtained.
;
# END validation reply form
# Start validation reply form
_vrf_PLAT341_1a                  
;
PROBLEM:  Low Bond Precision on  C-C Bonds ...............    0.01822 Ang. 
RESPONSE: Data quality was poor. Better crystal could not be obtained.
;
# END validation reply form

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All S(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 S1-H1
 1.2 with sigma of 0.02
 C45B-C44B
 2.41 with sigma of 0.02
 C2A-C1 \\sim C2B-C1 \\sim C23A-C1 \\sim C23B-C1
 with sigma of 0.02
 N6-C23A \\sim N6-C23B \\sim N1-C2A \\sim N1-C2B
 with sigma of 0.02
 N6-C23A \\sim N6-C23B \\sim N1-C2A \\sim N1-C2B \\sim N1-C13B \\sim N1-C13A
\\sim N6-C24B \\sim N6-C24A
 with sigma of 0.02
 C35-C34A \\sim C35-C34B
 with sigma of 0.02
 N6-C34B \\sim N6-C34A
 with sigma of 0.02
 C22B-C21B \\sim C22A-C21A
 with sigma of 0.02
 C25-C24A \\sim C25-C24B
 with sigma of 0.02
 C14A-C13A \\sim C14B-C13B
 with sigma of 0.02
 N4-C14A \\sim N4-C14B \\sim N5A-C14A \\sim N5B-C14B
 with sigma of 0.02
 N4-C15 \\sim N5A-C20 \\sim N5B-C20
 with sigma of 0.02
 C43A-C42 \\sim C43B-C42
 with sigma of 0.02
 N11-C45B \\sim N11-C45A \\sim N11-C44A \\sim N11-C44B
 with sigma of 0.02
 F4A-B1 \\sim F4B-B1 \\sim F3A-B1 \\sim F3B-B1 \\sim F2A-B1 \\sim F2B-B1
 with sigma of 0.02
 F5B-B2 \\sim F5A-B2 \\sim F7B-B2 \\sim F7A-B2 \\sim F8-B2 \\sim F6A-B2 \\sim
F6B-B2
 with sigma of 0.02
 N4-C14A \\sim N5A-C14A \\sim N5B-C14B \\sim N4-C14B
 with sigma of 0.02
 N5A-C20 \\sim N5B-C20 \\sim N4-C15
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C23A) = Uanis(C23B) = Uanis(C2A) = Uanis(C2B) = Uanis(C13A) = Uanis(C13B)
= Uanis(C14A) = Uanis(C14B) = Uanis(C24B) = Uanis(C24A)
Uanis(C34A) = Uanis(C34B)
Uanis(C22A) = Uanis(C22B) = Uanis(C21B) = Uanis(C21A)
Uanis(N4) = Uanis(N5A) = Uanis(N5B) = Uanis(C21A) = Uanis(C21B) = Uanis(C22A) =
Uanis(C22B)
Uanis(C14A) = Uanis(C14B) = Uanis(C15) = Uanis(C20) = Uanis(C19) = Uanis(C18) =
Uanis(C17) = Uanis(C16)
Uanis(C45B) = Uanis(C45A) = Uanis(C44B) = Uanis(C44A) = Uanis(N11) = Uanis(C46)
= Uanis(O3)
Uanis(C42) = Uanis(C43B) = Uanis(C43A)
Uanis(F6A) = Uanis(F6B) = Uanis(F7B) = Uanis(F7A) = Uanis(F5B) = Uanis(F5A) =
Uanis(F8)
Uanis(F3B) = Uanis(F3A) = Uanis(F1) = Uanis(F2A) = Uanis(F2B) = Uanis(F4A) =
Uanis(F4B)
Uanis(B2) = Uanis(B1)
4. Others
 Sof(N5B)=Sof(H1B)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=Sof(C13B)=Sof(H13C)=Sof(H13D)=
 Sof(C14B)=Sof(C21B)=Sof(H21C)=Sof(H21D)=Sof(C22B)=Sof(H22D)=Sof(H22E)=
 Sof(H22F)=Sof(C23B)=Sof(H23C)=Sof(H23D)=Sof(C24B)=Sof(H24C)=Sof(H24D)=
 Sof(C34B)=Sof(H34C)=Sof(H34D)=Sof(H42C)=Sof(H42D)=Sof(C43B)=Sof(H43D)=
 Sof(H43E)=Sof(H43F)=Sof(F2B)=Sof(F3B)=Sof(F4B)=Sof(F5B)=Sof(F6B)=Sof(F7B)=
 Sof(C44B)=Sof(H44D)=Sof(H44E)=Sof(H44F)=Sof(C45B)=Sof(H45D)=Sof(H45E)=
 Sof(H45F)=1-FVAR(1)
 Sof(N5A)=Sof(H1A)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(C13A)=Sof(H13A)=Sof(H13B)=
 Sof(C14A)=Sof(C21A)=Sof(H21A)=Sof(H21B)=Sof(C22A)=Sof(H22A)=Sof(H22B)=
 Sof(H22C)=Sof(C23A)=Sof(H23A)=Sof(H23B)=Sof(C24A)=Sof(H24A)=Sof(H24B)=
 Sof(C34A)=Sof(H34A)=Sof(H34B)=Sof(H42A)=Sof(H42B)=Sof(C43A)=Sof(H43A)=
 Sof(H43B)=Sof(H43C)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=Sof(F7A)=
 Sof(C44A)=Sof(H44A)=Sof(H44B)=Sof(H44C)=Sof(C45A)=Sof(H45A)=Sof(H45B)=
 Sof(H45C)=FVAR(1)
5.a Rotating group:
 O2(H2A,H2B)
5.b Ternary CH refined with riding coordinates:
 C1(H1A), C1(H1B)
5.c Secondary CH2 refined with riding coordinates:
 C2A(H2AA,H2AB), C2B(H2BA,H2BB), C3(H3A,H3B), C11(H11A,H11B), C13A(H13A,H13B),
 C13B(H13C,H13D), C21A(H21A,H21B), C21B(H21C,H21D), C23A(H23A,H23B), C23B(H23C,
 H23D), C24A(H24A,H24B), C24B(H24C,H24D), C32(H32A,H32B), C34A(H34A,H34B),
 C34B(H34C,H34D), C42(H42A,H42B), C42(H42C,H42D)
5.d Me refined with riding coordinates:
 C22A(H22A,H22B,H22C), C22B(H22D,H22E,H22F), C43A(H43A,H43B,H43C), C43B(H43D,
 H43E,H43F), C44A(H44A,H44B,H44C), C44B(H44D,H44E,H44F)
5.e Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C16(H16), C17(H17), C18(H18), C19(H19),
 C27(H27), C28(H28), C29(H29), C30(H30), C37(H37), C38(H38), C39(H39), C40(H40),
  C46(H46)
5.f Tetrahedral OH refined with riding coordinates:
 S1(H1)
5.g Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C33(H33A,H33B,H33C), C45A(H45A,H45B,H45C), C45B(H45D,
 H45E,H45F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.41084(11) 0.28869(5) 0.62336(8) 0.0595(5) Uani 1 1 d . . . . .
Fe2 Fe 0.46277(10) 0.28173(6) 0.40437(8) 0.0575(5) Uani 1 1 d . . . . .
S1 S 0.4023(4) 0.18737(19) 0.6019(3) 0.1252(15) Uani 1 1 d D . . . .
H1 H 0.4139 0.1629 0.6688 0.150 Uiso 1 1 calc DR . . . .
O1 O 0.4485(5) 0.3202(3) 0.5148(3) 0.0643(17) Uani 1 1 d . . . . .
O2 O 0.4269(7) 0.1966(3) 0.4325(6) 0.105(3) Uani 1 1 d . . . . .
H2A H 0.4156 0.1921 0.4882 0.157 Uiso 1 1 d GR . . . .
H2B H 0.4768 0.1699 0.4305 0.157 Uiso 1 1 d GR . . . .
N1 N 0.4147(6) 0.3866(3) 0.6565(5) 0.067(2) Uani 1 1 d D . . . .
N2 N 0.5063(6) 0.2920(3) 0.7352(4) 0.0553(18) Uani 1 1 d . . . . .
N3 N 0.5844(6) 0.3413(3) 0.8446(5) 0.064(2) Uani 1 1 d . . . . .
N4 N 0.2684(7) 0.3041(5) 0.6443(6) 0.087(2) Uani 1 1 d D . . . .
N5A N 0.1525(10) 0.3701(6) 0.6408(9) 0.087(2) Uani 0.675(5) 1 d D . P A 1
N5B N 0.1479(18) 0.3642(10) 0.6761(18) 0.087(2) Uani 0.325(5) 1 d D . P A 2
N6 N 0.4974(6) 0.3756(3) 0.3689(4) 0.068(2) Uani 1 1 d D . . . .
N7 N 0.6031(7) 0.2720(5) 0.3744(5) 0.080(3) Uani 1 1 d . . . . .
N8 N 0.7451(8) 0.3086(7) 0.3554(8) 0.128(5) Uani 1 1 d . . . . .
N9 N 0.3717(6) 0.2955(3) 0.2943(5) 0.0608(19) Uani 1 1 d . . . . .
N10 N 0.3062(6) 0.3551(3) 0.1931(5) 0.063(2) Uani 1 1 d . . . . .
C1 C 0.4548(6) 0.3822(4) 0.5134(5) 0.059(2) Uani 1 1 d D . . . .
H1A H 0.3893 0.3978 0.4916 0.070 Uiso 0.675(5) 1 calc R . P A 1
H1B H 0.5232 0.3910 0.5367 0.070 Uiso 0.325(5) 1 calc R . P A 2
C2A C 0.4852(12) 0.4084(8) 0.5968(8) 0.0898(13) Uani 0.675(5) 1 d D . P A 1
H2AA H 0.4831 0.4516 0.5927 0.108 Uiso 0.675(5) 1 calc R . P A 1
H2AB H 0.5520 0.3964 0.6184 0.108 Uiso 0.675(5) 1 calc R . P A 1
C2B C 0.395(2) 0.4143(13) 0.5697(11) 0.0898(13) Uani 0.325(5) 1 d D . P A 2
H2BA H 0.3261 0.4114 0.5474 0.108 Uiso 0.325(5) 1 calc R . P A 2
H2BB H 0.4137 0.4561 0.5728 0.108 Uiso 0.325(5) 1 calc R . P A 2
C3 C 0.4709(11) 0.3981(5) 0.7351(8) 0.099(4) Uani 1 1 d . . . . .
H3A H 0.4285 0.4124 0.7754 0.119 Uiso 1 1 calc R . . . .
H3B H 0.5184 0.4292 0.7280 0.119 Uiso 1 1 calc R . . . .
C4 C 0.5238(7) 0.3438(4) 0.7709(6) 0.060(2) Uani 1 1 d . . . . .
C5 C 0.5632(7) 0.2530(4) 0.7890(5) 0.055(2) Uani 1 1 d . . . . .
C6 C 0.5732(7) 0.1926(4) 0.7832(7) 0.068(3) Uani 1 1 d . . . . .
H6 H 0.5403 0.1715 0.7368 0.081 Uiso 1 1 calc R . . . .
C7 C 0.6309(8) 0.1647(5) 0.8451(6) 0.070(3) Uani 1 1 d . . . . .
H7 H 0.6373 0.1234 0.8429 0.084 Uiso 1 1 calc R . . . .
C8 C 0.6815(9) 0.1955(6) 0.9126(9) 0.094(4) Uani 1 1 d . . . . .
H8 H 0.7230 0.1744 0.9539 0.113 Uiso 1 1 calc R . . . .
C9 C 0.6735(7) 0.2568(5) 0.9219(6) 0.069(3) Uani 1 1 d . . . . .
H9 H 0.7066 0.2781 0.9680 0.082 Uiso 1 1 calc R . . . .
C10 C 0.6108(7) 0.2829(4) 0.8549(6) 0.062(2) Uani 1 1 d . . . . .
C11 C 0.6118(8) 0.3894(5) 0.9035(6) 0.076(3) Uani 1 1 d . . . . .
H11A H 0.6142 0.3751 0.9621 0.091 Uiso 1 1 calc R . . . .
H11B H 0.5624 0.4206 0.8945 0.091 Uiso 1 1 calc R . . . .
C12 C 0.7112(10) 0.4149(6) 0.8911(10) 0.115(5) Uani 1 1 d . . . . .
H12A H 0.7040 0.4403 0.8413 0.173 Uiso 1 1 calc GR . . . .
H12B H 0.7557 0.3829 0.8831 0.173 Uiso 1 1 calc GR . . . .
H12C H 0.7370 0.4377 0.9410 0.173 Uiso 1 1 calc GR . . . .
C13A C 0.3166(10) 0.4111(8) 0.6372(11) 0.0898(13) Uani 0.675(5) 1 d D . P A 1
H13A H 0.3059 0.4416 0.6789 0.108 Uiso 0.675(5) 1 calc R . P A 1
H13B H 0.3076 0.4290 0.5803 0.108 Uiso 0.675(5) 1 calc R . P A 1
C13B C 0.3207(17) 0.3947(16) 0.696(2) 0.0898(13) Uani 0.325(5) 1 d D . P A 2
H13C H 0.3382 0.3933 0.7585 0.108 Uiso 0.325(5) 1 calc R . P A 2
H13D H 0.2961 0.4346 0.6821 0.108 Uiso 0.325(5) 1 calc R . P A 2
C14A C 0.2490(11) 0.3627(6) 0.6409(11) 0.0898(13) Uani 0.675(5) 1 d D . P A 1
C14B C 0.2413(19) 0.3541(11) 0.674(2) 0.0898(13) Uani 0.325(5) 1 d D . P A 2
C15 C 0.1818(9) 0.2742(6) 0.6386(7) 0.0898(13) Uani 1 1 d D . . . .
C16 C 0.1603(10) 0.2158(6) 0.6298(7) 0.0898(13) Uani 1 1 d . . . . .
H16 H 0.2110 0.1878 0.6334 0.108 Uiso 1 1 calc R . . . .
C17 C 0.0654(9) 0.1974(6) 0.6156(7) 0.0898(13) Uani 1 1 d . . . . .
H17 H 0.0497 0.1573 0.6063 0.108 Uiso 1 1 calc R . . . .
C18 C -0.0063(10) 0.2395(6) 0.6153(7) 0.0898(13) Uani 1 1 d . . . . .
H18 H -0.0718 0.2271 0.6059 0.108 Uiso 1 1 calc R . . . .
C19 C 0.0130(10) 0.2994(6) 0.6284(7) 0.0898(13) Uani 1 1 d . . . . .
H19 H -0.0377 0.3269 0.6299 0.108 Uiso 1 1 calc R . . . .
C20 C 0.1044(9) 0.3161(6) 0.6384(7) 0.0898(13) Uani 1 1 d D . . . .
C21A C 0.1070(14) 0.4327(9) 0.6417(12) 0.087(2) Uani 0.675(5) 1 d D . P A 1
H21A H 0.0516 0.4322 0.6743 0.105 Uiso 0.675(5) 1 calc R . P A 1
H21B H 0.1555 0.4607 0.6689 0.105 Uiso 0.675(5) 1 calc R . P A 1
C21B C 0.102(3) 0.4228(18) 0.687(2) 0.087(2) Uani 0.325(5) 1 d D . P A 2
H21C H 0.1496 0.4499 0.7177 0.105 Uiso 0.325(5) 1 calc R . P A 2
H21D H 0.0471 0.4185 0.7196 0.105 Uiso 0.325(5) 1 calc R . P A 2
C22A C 0.0739(13) 0.4511(9) 0.5526(11) 0.087(2) Uani 0.675(5) 1 d D . P A 1
H22A H 0.0452 0.4902 0.5524 0.131 Uiso 0.675(5) 1 calc R . P A 1
H22B H 0.1291 0.4518 0.5209 0.131 Uiso 0.675(5) 1 calc R . P A 1
H22C H 0.0256 0.4233 0.5262 0.131 Uiso 0.675(5) 1 calc R . P A 1
C22B C 0.068(3) 0.4456(18) 0.600(2) 0.087(2) Uani 0.325(5) 1 d D . P A 2
H22D H 0.0371 0.4839 0.6039 0.131 Uiso 0.325(5) 1 calc R . P A 2
H22E H 0.1228 0.4496 0.5683 0.131 Uiso 0.325(5) 1 calc R . P A 2
H22F H 0.0207 0.4183 0.5702 0.131 Uiso 0.325(5) 1 calc R . P A 2
C23A C 0.5236(13) 0.4026(8) 0.4551(8) 0.0898(13) Uani 0.675(5) 1 d D . P A 1
H23A H 0.5903 0.3913 0.4784 0.108 Uiso 0.675(5) 1 calc R . P A 1
H23B H 0.5210 0.4457 0.4505 0.108 Uiso 0.675(5) 1 calc R . P A 1
C23B C 0.441(2) 0.4095(13) 0.4300(12) 0.0898(13) Uani 0.325(5) 1 d D . P A 2
H23C H 0.4638 0.4505 0.4346 0.108 Uiso 0.325(5) 1 calc R . P A 2
H23D H 0.3714 0.4098 0.4075 0.108 Uiso 0.325(5) 1 calc R . P A 2
C24A C 0.5875(11) 0.3725(8) 0.3233(11) 0.0898(13) Uani 0.675(5) 1 d D . P A 1
H24A H 0.5680 0.3702 0.2615 0.108 Uiso 0.675(5) 1 calc R . P A 1
H24B H 0.6275 0.4080 0.3357 0.108 Uiso 0.675(5) 1 calc R . P A 1
C24B C 0.6075(12) 0.3793(12) 0.383(2) 0.0898(13) Uani 0.325(5) 1 d D . P A 2
H24C H 0.6315 0.3863 0.4430 0.108 Uiso 0.325(5) 1 calc R . P A 2
H24D H 0.6300 0.4115 0.3489 0.108 Uiso 0.325(5) 1 calc R . P A 2
C25 C 0.6438(9) 0.3195(8) 0.3537(10) 0.115(5) Uani 1 1 d D . . . .
C26 C 0.6737(9) 0.2299(7) 0.3829(7) 0.086(4) Uani 1 1 d . . . . .
C27 C 0.6651(9) 0.1683(6) 0.3931(8) 0.091(4) Uani 1 1 d . . . . .
H27 H 0.6042 0.1497 0.3921 0.110 Uiso 1 1 calc R . . . .
C28 C 0.7520(12) 0.1368(8) 0.4048(10) 0.132(6) Uani 1 1 d . . . . .
H28 H 0.7521 0.0962 0.4173 0.158 Uiso 1 1 calc R . . . .
C29 C 0.8344(13) 0.1647(9) 0.3982(10) 0.131(6) Uani 1 1 d . . . . .
H29 H 0.8900 0.1405 0.4013 0.157 Uiso 1 1 calc R . . . .
C30 C 0.8504(10) 0.2222(9) 0.3878(9) 0.110(5) Uani 1 1 d . . . . .
H30 H 0.9122 0.2398 0.3892 0.132 Uiso 1 1 calc R . . . .
C31 C 0.7610(11) 0.2525(7) 0.3744(9) 0.100(4) Uani 1 1 d . . . . .
C32 C 0.8133(11) 0.3531(7) 0.3258(9) 0.123(5) Uani 1 1 d . . . . .
H32A H 0.8624 0.3340 0.2960 0.147 Uiso 1 1 calc R . . . .
H32B H 0.7777 0.3823 0.2878 0.147 Uiso 1 1 calc R . . . .
C33 C 0.8590(13) 0.3811(7) 0.4061(9) 0.130(6) Uani 1 1 d . . . . .
H33A H 0.8955 0.4157 0.3929 0.195 Uiso 1 1 calc GR . . . .
H33B H 0.9027 0.3532 0.4382 0.195 Uiso 1 1 calc GR . . . .
H33C H 0.8087 0.3928 0.4398 0.195 Uiso 1 1 calc GR . . . .
C34A C 0.4175(13) 0.3999(6) 0.3142(10) 0.070(7) Uani 0.675(5) 1 d D . P A 1
H34A H 0.4406 0.4288 0.2754 0.084 Uiso 0.675(5) 1 calc R . P A 1
H34B H 0.3724 0.4197 0.3476 0.084 Uiso 0.675(5) 1 calc R . P A 1
C34B C 0.438(3) 0.3978(12) 0.295(3) 0.070(7) Uani 0.325(5) 1 d D . P A 2
H34C H 0.4782 0.4080 0.2512 0.084 Uiso 0.325(5) 1 calc R . P A 2
H34D H 0.4029 0.4332 0.3098 0.084 Uiso 0.325(5) 1 calc R . P A 2
C35 C 0.3674(7) 0.3496(4) 0.2648(6) 0.059(2) Uani 1 1 d D . . . .
C36 C 0.3084(6) 0.2631(4) 0.2391(5) 0.059(2) Uani 1 1 d . . . . .
C37 C 0.2915(7) 0.2034(4) 0.2350(7) 0.066(3) Uani 1 1 d . . . . .
H37 H 0.3216 0.1779 0.2776 0.079 Uiso 1 1 calc R . . . .
C38 C 0.2293(7) 0.1818(5) 0.1667(7) 0.075(3) Uani 1 1 d . . . . .
H38 H 0.2151 0.1413 0.1623 0.090 Uiso 1 1 calc R . . . .
C39 C 0.1884(10) 0.2201(7) 0.1056(7) 0.097(4) Uani 1 1 d . . . . .
H39 H 0.1471 0.2041 0.0592 0.117 Uiso 1 1 calc R . . . .
C40 C 0.2024(9) 0.2791(6) 0.1062(7) 0.081(3) Uani 1 1 d . . . . .
H40 H 0.1711 0.3040 0.0634 0.097 Uiso 1 1 calc R . . . .
C41 C 0.2649(7) 0.3001(4) 0.1731(6) 0.061(2) Uani 1 1 d . . . . .
C42 C 0.2859(9) 0.4092(6) 0.1437(8) 0.096(3) Uani 1 1 d D . . . .
H42A H 0.2749 0.4410 0.1833 0.116 Uiso 0.675(5) 1 calc R . P A 1
H42B H 0.2248 0.4036 0.1053 0.116 Uiso 0.675(5) 1 calc R . P A 1
H42C H 0.2933 0.4015 0.0840 0.116 Uiso 0.325(5) 1 calc R . P A 2
H42D H 0.3335 0.4395 0.1653 0.116 Uiso 0.325(5) 1 calc R . P A 2
C43A C 0.3632(13) 0.4300(9) 0.0905(11) 0.096(3) Uani 0.675(5) 1 d D . P A 1
H43A H 0.3415 0.4661 0.0608 0.145 Uiso 0.675(5) 1 calc R . P A 1
H43B H 0.4238 0.4373 0.1275 0.145 Uiso 0.675(5) 1 calc R . P A 1
H43C H 0.3736 0.3997 0.0493 0.145 Uiso 0.675(5) 1 calc R . P A 1
C43B C 0.184(2) 0.4321(18) 0.148(2) 0.096(3) Uani 0.325(5) 1 d D . P A 2
H43D H 0.1731 0.4680 0.1150 0.145 Uiso 0.325(5) 1 calc R . P A 2
H43E H 0.1365 0.4025 0.1261 0.145 Uiso 0.325(5) 1 calc R . P A 2
H43F H 0.1766 0.4405 0.2073 0.145 Uiso 0.325(5) 1 calc R . P A 2
F1 F 0.3722(9) 0.4782(4) 0.8889(7) 0.164(3) Uani 1 1 d . . . . .
F2A F 0.2890(13) 0.5248(7) 0.7708(10) 0.164(3) Uani 0.675(5) 1 d D . P A 1
F2B F 0.2728(19) 0.4918(13) 0.810(2) 0.164(3) Uani 0.325(5) 1 d D . P A 2
F3A F 0.4468(12) 0.5286(7) 0.8204(11) 0.164(3) Uani 0.675(5) 1 d D . P A 1
F3B F 0.409(3) 0.5215(16) 0.7766(19) 0.164(3) Uani 0.325(5) 1 d D . P A 2
F4A F 0.3392(14) 0.5777(6) 0.8653(11) 0.164(3) Uani 0.675(5) 1 d D . P A 1
F4B F 0.328(3) 0.5544(13) 0.9077(18) 0.164(3) Uani 0.325(5) 1 d D . P A 2
B1 B 0.3556(10) 0.5229(5) 0.8418(10) 0.088(3) Uani 1 1 d D . . . .
F5A F 0.2984(11) 0.5228(6) 0.3268(10) 0.147(2) Uani 0.675(5) 1 d D . P A 1
F5B F 0.3361(14) 0.5335(13) 0.402(2) 0.147(2) Uani 0.325(5) 1 d D . P A 2
F6A F 0.2378(10) 0.4592(6) 0.4168(10) 0.147(2) Uani 0.675(5) 1 d D . P A 1
F6B F 0.226(2) 0.4737(12) 0.3303(17) 0.147(2) Uani 0.325(5) 1 d D . P A 2
F7A F 0.2886(12) 0.5380(7) 0.4605(9) 0.147(2) Uani 0.675(5) 1 d D . P A 1
F7B F 0.237(3) 0.5640(10) 0.434(2) 0.147(2) Uani 0.325(5) 1 d D . P A 2
F8 F 0.1627(7) 0.5480(4) 0.3727(6) 0.147(2) Uani 1 1 d D . . . .
B2 B 0.2441(9) 0.5143(5) 0.3908(8) 0.088(3) Uani 1 1 d D . . . .
O3 O 0.4681(10) 0.0887(6) 0.3824(9) 0.168(3) Uani 1 1 d . . . . .
N11 N 0.5181(12) 0.0009(7) 0.3478(11) 0.168(3) Uani 1 1 d D . . . .
C44A C 0.553(2) -0.0467(11) 0.290(2) 0.168(3) Uani 0.675(5) 1 d D . P A 1
H44A H 0.6010 -0.0716 0.3225 0.252 Uiso 0.675(5) 1 calc R . P A 1
H44B H 0.4979 -0.0705 0.2653 0.252 Uiso 0.675(5) 1 calc R . P A 1
H44C H 0.5820 -0.0278 0.2440 0.252 Uiso 0.675(5) 1 calc R . P A 1
C44B C 0.464(4) -0.047(2) 0.286(3) 0.168(3) Uani 0.325(5) 1 d D . P A 2
H44D H 0.5025 -0.0823 0.2874 0.252 Uiso 0.325(5) 1 calc R . P A 2
H44E H 0.4008 -0.0555 0.3033 0.252 Uiso 0.325(5) 1 calc R . P A 2
H44F H 0.4540 -0.0311 0.2280 0.252 Uiso 0.325(5) 1 calc R . P A 2
C45A C 0.596(2) -0.0007(13) 0.4280(17) 0.168(3) Uani 0.675(5) 1 d D . P A 1
H45A H 0.6079 -0.0413 0.4462 0.252 Uiso 0.675(5) 1 calc GR . P A 1
H45B H 0.5735 0.0218 0.4735 0.252 Uiso 0.675(5) 1 calc GR . P A 1
H45C H 0.6566 0.0164 0.4143 0.252 Uiso 0.675(5) 1 calc GR . P A 1
C45B C 0.573(4) -0.0453(19) 0.413(3) 0.168(3) Uani 0.325(5) 1 d D . P A 2
H45D H 0.5751 -0.0833 0.3849 0.252 Uiso 0.325(5) 1 calc GR . P A 2
H45E H 0.5377 -0.0492 0.4616 0.252 Uiso 0.325(5) 1 calc GR . P A 2
H45F H 0.6384 -0.0316 0.4317 0.252 Uiso 0.325(5) 1 calc GR . P A 2
C46 C 0.4524(16) 0.0470(9) 0.3361(15) 0.168(3) Uani 1 1 d . . . . .
H46 H 0.3979 0.0456 0.2937 0.202 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
Fe1 S1 2.344(4) . ?
Fe1 O1 2.015(6) . ?
Fe1 N1 2.302(8) . ?
Fe1 N2 2.083(8) . ?
Fe1 N4 2.095(10) . ?
Fe2 O1 2.009(6) . ?
Fe2 O2 2.076(7) . ?
Fe2 N6 2.290(7) . ?
Fe2 N7 2.094(9) . ?
Fe2 N9 2.053(8) . ?
S1 H1 1.2000 . ?
O1 C1 1.419(11) . ?
O2 H2A 0.9317 . ?
O2 H2B 0.9300 . ?
N1 C2A 1.547(13) . ?
N1 C2B 1.516(16) . ?
N1 C3 1.414(13) . ?
N1 C13A 1.474(13) . ?
N1 C13B 1.549(16) . ?
N2 C4 1.323(11) . ?
N2 C5 1.409(12) . ?
N3 C4 1.357(12) . ?
N3 C10 1.389(12) . ?
N3 C11 1.466(12) . ?
N4 C14A 1.366(14) . ?
N4 C14B 1.315(17) . ?
N4 C15 1.382(13) . ?
N5A C14A 1.359(14) . ?
N5A C20 1.403(15) . ?
N5A C21A 1.57(2) . ?
N5B C14B 1.330(17) . ?
N5B C20 1.358(18) . ?
N5B C21B 1.51(4) . ?
N6 C23A 1.510(13) . ?
N6 C23B 1.545(16) . ?
N6 C24A 1.542(13) . ?
N6 C24B 1.527(16) . ?
N6 C34A 1.435(15) . ?
N6 C34B 1.44(2) . ?
N7 C25 1.289(17) . ?
N7 C26 1.372(15) . ?
N8 C25 1.435(17) . ?
N8 C31 1.331(19) . ?
N8 C32 1.514(16) . ?
N9 C35 1.322(11) . ?
N9 C36 1.378(11) . ?
N10 C35 1.340(12) . ?
N10 C41 1.404(12) . ?
N10 C42 1.477(13) . ?
C1 H1A 1.0000 . ?
C1 H1B 1.0000 . ?
C1 C2A 1.473(14) . ?
C1 C2B 1.498(18) . ?
C1 C23A 1.503(14) . ?
C1 C23B 1.463(18) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.517(14) . ?
C5 C6 1.394(13) . ?
C5 C10 1.355(13) . ?
C6 H6 0.9500 . ?
C6 C7 1.350(14) . ?
C7 H7 0.9500 . ?
C7 C8 1.397(17) . ?
C8 H8 0.9500 . ?
C8 C9 1.415(17) . ?
C9 H9 0.9500 . ?
C9 C10 1.422(14) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.545(16) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C13A C14A 1.46(2) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C13B C14B 1.46(2) . ?
C15 C16 1.374(17) . ?
C15 C20 1.445(19) . ?
C16 H16 0.9500 . ?
C16 C17 1.381(17) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(18) . ?
C18 H18 0.9500 . ?
C18 C19 1.409(17) . ?
C19 H19 0.9500 . ?
C19 C20 1.323(16) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C21A C22A 1.50(2) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C21B C22B 1.51(3) . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C24A C25 1.49(2) . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C24B C25 1.55(3) . ?
C26 C27 1.427(18) . ?
C26 C31 1.350(18) . ?
C27 H27 0.9500 . ?
C27 C28 1.403(19) . ?
C28 H28 0.9500 . ?
C28 C29 1.33(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.35(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.42(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.498(18) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
C34A C35 1.514(15) . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?
C34B C35 1.52(2) . ?
C36 C37 1.386(13) . ?
C36 C41 1.424(14) . ?
C37 H37 0.9500 . ?
C37 C38 1.392(15) . ?
C38 H38 0.9500 . ?
C38 C39 1.377(18) . ?
C39 H39 0.9500 . ?
C39 C40 1.364(17) . ?
C40 H40 0.9500 . ?
C40 C41 1.372(15) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 H42C 0.9900 . ?
C42 H42D 0.9900 . ?
C42 C43A 1.539(17) . ?
C42 C43B 1.53(2) . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
C43B H43D 0.9800 . ?
C43B H43E 0.9800 . ?
C43B H43F 0.9800 . ?
F1 F2B 1.77(3) . ?
F1 B1 1.271(17) . ?
F2A B1 1.368(14) . ?
F2B B1 1.394(17) . ?
F3A B1 1.370(13) . ?
F3B B1 1.363(16) . ?
F4A B1 1.338(13) . ?
F4B B1 1.374(16) . ?
F5A B2 1.368(12) . ?
F5B F7B 1.69(4) . ?
F5B B2 1.348(15) . ?
F6A B2 1.333(12) . ?
F6B B2 1.339(15) . ?
F7A B2 1.318(13) . ?
F7B F8 1.39(3) . ?
F7B B2 1.344(15) . ?
F8 B2 1.374(11) . ?
O3 C46 1.21(2) . ?
N11 C44A 1.554(19) . ?
N11 C44B 1.60(2) . ?
N11 C45A 1.57(2) . ?
N11 C45B 1.60(2) . ?
N11 C46 1.39(2) . ?
C44A H44A 0.9800 . ?
C44A H44B 0.9800 . ?
C44A H44C 0.9800 . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 0.9800 . ?
C45A H45A 0.9800 . ?
C45A H45B 0.9800 . ?
C45A H45C 0.9800 . ?
C45B H45D 0.9800 . ?
C45B H45E 0.9800 . ?
C45B H45F 0.9800 . ?
C46 H46 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 S1 104.0(2) . . ?
O1 Fe1 N1 81.3(3) . . ?
O1 Fe1 N2 121.0(3) . . ?
O1 Fe1 N4 116.3(3) . . ?
N1 Fe1 S1 174.6(2) . . ?
N2 Fe1 S1 100.1(2) . . ?
N2 Fe1 N1 77.0(3) . . ?
N2 Fe1 N4 111.7(3) . . ?
N4 Fe1 S1 99.2(3) . . ?
N4 Fe1 N1 78.0(3) . . ?
O1 Fe2 O2 99.5(3) . . ?
O1 Fe2 N6 81.7(2) . . ?
O1 Fe2 N7 117.2(3) . . ?
O1 Fe2 N9 124.3(3) . . ?
O2 Fe2 N6 177.7(3) . . ?
O2 Fe2 N7 102.2(4) . . ?
N7 Fe2 N6 78.9(4) . . ?
N9 Fe2 O2 101.0(4) . . ?
N9 Fe2 N6 76.7(3) . . ?
N9 Fe2 N7 108.1(3) . . ?
Fe1 S1 H1 109.5 . . ?
Fe2 O1 Fe1 132.1(3) . . ?
C1 O1 Fe1 113.3(5) . . ?
C1 O1 Fe2 114.1(4) . . ?
Fe2 O2 H2A 112.9 . . ?
Fe2 O2 H2B 113.8 . . ?
H2A O2 H2B 100.7 . . ?
C2A N1 Fe1 99.7(8) . . ?
C2B N1 Fe1 101.5(13) . . ?
C2B N1 C13B 105.9(18) . . ?
C3 N1 Fe1 112.2(6) . . ?
C3 N1 C2A 99.5(10) . . ?
C3 N1 C2B 138.1(17) . . ?
C3 N1 C13A 120.3(10) . . ?
C3 N1 C13B 90.6(14) . . ?
C13A N1 Fe1 109.3(8) . . ?
C13A N1 C2A 113.6(11) . . ?
C13B N1 Fe1 102.5(13) . . ?
C4 N2 Fe1 117.5(6) . . ?
C4 N2 C5 104.4(7) . . ?
C5 N2 Fe1 138.1(6) . . ?
C4 N3 C10 105.5(8) . . ?
C4 N3 C11 127.2(8) . . ?
C10 N3 C11 127.1(8) . . ?
C14A N4 Fe1 110.3(9) . . ?
C14A N4 C15 108.4(11) . . ?
C14B N4 Fe1 122.2(14) . . ?
C14B N4 C15 99.3(15) . . ?
C15 N4 Fe1 138.5(9) . . ?
C14A N5A C20 111.3(13) . . ?
C14A N5A C21A 121.2(14) . . ?
C20 N5A C21A 127.6(13) . . ?
C14B N5B C20 103(2) . . ?
C14B N5B C21B 126(2) . . ?
C20 N5B C21B 127(2) . . ?
C23A N6 Fe2 101.0(8) . . ?
C23A N6 C24A 109.8(11) . . ?
C23B N6 Fe2 99.8(12) . . ?
C24A N6 Fe2 106.7(8) . . ?
C24B N6 Fe2 105.0(13) . . ?
C24B N6 C23B 118.2(18) . . ?
C34A N6 Fe2 110.0(7) . . ?
C34A N6 C23A 118.1(12) . . ?
C34A N6 C24A 110.4(11) . . ?
C34B N6 Fe2 114.6(9) . . ?
C34B N6 C23B 93(3) . . ?
C34B N6 C24B 124(3) . . ?
C25 N7 Fe2 115.4(10) . . ?
C25 N7 C26 106.2(11) . . ?
C26 N7 Fe2 137.4(8) . . ?
C25 N8 C32 122.7(15) . . ?
C31 N8 C25 107.7(11) . . ?
C31 N8 C32 128.8(13) . . ?
C35 N9 Fe2 116.3(6) . . ?
C35 N9 C36 106.3(8) . . ?
C36 N9 Fe2 137.4(7) . . ?
C35 N10 C41 107.9(7) . . ?
C35 N10 C42 126.2(9) . . ?
C41 N10 C42 125.9(9) . . ?
O1 C1 H1A 107.9 . . ?
O1 C1 H1B 104.8 . . ?
O1 C1 C2A 113.8(9) . . ?
O1 C1 C2B 116.0(14) . . ?
O1 C1 C23A 111.5(10) . . ?
O1 C1 C23B 116.2(14) . . ?
C2A C1 H1A 107.9 . . ?
C2A C1 C23A 107.7(9) . . ?
C2B C1 H1B 104.8 . . ?
C23A C1 H1A 107.9 . . ?
C23B C1 H1B 104.8 . . ?
C23B C1 C2B 108.9(12) . . ?
N1 C2A H2AA 110.2 . . ?
N1 C2A H2AB 110.2 . . ?
C1 C2A N1 107.4(10) . . ?
C1 C2A H2AA 110.2 . . ?
C1 C2A H2AB 110.2 . . ?
H2AA C2A H2AB 108.5 . . ?
N1 C2B H2BA 110.2 . . ?
N1 C2B H2BB 110.2 . . ?
C1 C2B N1 107.6(14) . . ?
C1 C2B H2BA 110.2 . . ?
C1 C2B H2BB 110.2 . . ?
H2BA C2B H2BB 108.5 . . ?
N1 C3 H3A 109.3 . . ?
N1 C3 H3B 109.3 . . ?
N1 C3 C4 111.5(8) . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
N2 C4 N3 113.2(8) . . ?
N2 C4 C3 121.2(9) . . ?
N3 C4 C3 125.2(8) . . ?
C6 C5 N2 129.9(9) . . ?
C10 C5 N2 109.3(8) . . ?
C10 C5 C6 120.7(9) . . ?
C5 C6 H6 120.8 . . ?
C7 C6 C5 118.3(10) . . ?
C7 C6 H6 120.8 . . ?
C6 C7 H7 119.4 . . ?
C6 C7 C8 121.2(11) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 H8 118.6 . . ?
C7 C8 C9 122.8(11) . . ?
C9 C8 H8 118.6 . . ?
C8 C9 H9 123.6 . . ?
C8 C9 C10 112.8(10) . . ?
C10 C9 H9 123.6 . . ?
N3 C10 C9 128.4(10) . . ?
C5 C10 N3 107.4(8) . . ?
C5 C10 C9 124.1(10) . . ?
N3 C11 H11A 109.4 . . ?
N3 C11 H11B 109.4 . . ?
N3 C11 C12 111.2(9) . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13A H13A 110.3 . . ?
N1 C13A H13B 110.3 . . ?
H13A C13A H13B 108.6 . . ?
C14A C13A N1 106.9(13) . . ?
C14A C13A H13A 110.3 . . ?
C14A C13A H13B 110.3 . . ?
N1 C13B H13C 107.6 . . ?
N1 C13B H13D 107.6 . . ?
H13C C13B H13D 107.0 . . ?
C14B C13B N1 119(2) . . ?
C14B C13B H13C 107.6 . . ?
C14B C13B H13D 107.6 . . ?
N4 C14A C13A 128.2(13) . . ?
N5A C14A N4 108.3(14) . . ?
N5A C14A C13A 123.5(13) . . ?
N4 C14B N5B 119(2) . . ?
N4 C14B C13B 113(2) . . ?
N5B C14B C13B 127.0(19) . . ?
N4 C15 C20 108.7(11) . . ?
C16 C15 N4 131.7(13) . . ?
C16 C15 C20 119.5(11) . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.3(14) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 121.1 . . ?
C16 C17 C18 117.9(13) . . ?
C18 C17 H17 121.1 . . ?
C17 C18 H18 118.3 . . ?
C17 C18 C19 123.4(13) . . ?
C19 C18 H18 118.3 . . ?
C18 C19 H19 121.2 . . ?
C20 C19 C18 117.5(14) . . ?
C20 C19 H19 121.2 . . ?
N5A C20 C15 103.1(11) . . ?
N5B C20 C15 104.3(15) . . ?
C19 C20 N5A 135.1(14) . . ?
C19 C20 N5B 130.9(17) . . ?
C19 C20 C15 121.3(12) . . ?
N5A C21A H21A 109.9 . . ?
N5A C21A H21B 109.9 . . ?
H21A C21A H21B 108.3 . . ?
C22A C21A N5A 108.7(14) . . ?
C22A C21A H21A 109.9 . . ?
C22A C21A H21B 109.9 . . ?
N5B C21B H21C 110.4 . . ?
N5B C21B H21D 110.4 . . ?
N5B C21B C22B 107(3) . . ?
H21C C21B H21D 108.6 . . ?
C22B C21B H21C 110.4 . . ?
C22B C21B H21D 110.4 . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22E 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
N6 C23A H23A 109.7 . . ?
N6 C23A H23B 109.7 . . ?
C1 C23A N6 110.0(10) . . ?
C1 C23A H23A 109.7 . . ?
C1 C23A H23B 109.7 . . ?
H23A C23A H23B 108.2 . . ?
N6 C23B H23C 109.6 . . ?
N6 C23B H23D 109.6 . . ?
C1 C23B N6 110.3(14) . . ?
C1 C23B H23C 109.6 . . ?
C1 C23B H23D 109.6 . . ?
H23C C23B H23D 108.1 . . ?
N6 C24A H24A 110.1 . . ?
N6 C24A H24B 110.1 . . ?
H24A C24A H24B 108.4 . . ?
C25 C24A N6 108.2(11) . . ?
C25 C24A H24A 110.1 . . ?
C25 C24A H24B 110.1 . . ?
N6 C24B H24C 110.6 . . ?
N6 C24B H24D 110.6 . . ?
N6 C24B C25 105.8(14) . . ?
H24C C24B H24D 108.7 . . ?
C25 C24B H24C 110.6 . . ?
C25 C24B H24D 110.6 . . ?
N7 C25 N8 108.6(14) . . ?
N7 C25 C24A 122.5(12) . . ?
N7 C25 C24B 119.5(16) . . ?
N8 C25 C24A 128.5(13) . . ?
N8 C25 C24B 120.6(14) . . ?
N7 C26 C27 129.3(12) . . ?
C31 C26 N7 111.7(13) . . ?
C31 C26 C27 118.8(12) . . ?
C26 C27 H27 122.0 . . ?
C28 C27 C26 116.0(13) . . ?
C28 C27 H27 122.0 . . ?
C27 C28 H28 120.5 . . ?
C29 C28 C27 119.0(18) . . ?
C29 C28 H28 120.5 . . ?
C28 C29 H29 115.2 . . ?
C28 C29 C30 129.5(17) . . ?
C30 C29 H29 115.2 . . ?
C29 C30 H30 125.1 . . ?
C29 C30 C31 109.7(15) . . ?
C31 C30 H30 125.1 . . ?
N8 C31 C26 105.5(13) . . ?
N8 C31 C30 128.5(15) . . ?
C26 C31 C30 126.0(15) . . ?
N8 C32 H32A 111.1 . . ?
N8 C32 H32B 111.1 . . ?
H32A C32 H32B 109.0 . . ?
C33 C32 N8 103.4(11) . . ?
C33 C32 H32A 111.1 . . ?
C33 C32 H32B 111.1 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N6 C34A H34A 110.4 . . ?
N6 C34A H34B 110.4 . . ?
N6 C34A C35 106.9(10) . . ?
H34A C34A H34B 108.6 . . ?
C35 C34A H34A 110.4 . . ?
C35 C34A H34B 110.4 . . ?
N6 C34B H34C 110.4 . . ?
N6 C34B H34D 110.4 . . ?
N6 C34B C35 106.6(14) . . ?
H34C C34B H34D 108.6 . . ?
C35 C34B H34C 110.4 . . ?
C35 C34B H34D 110.4 . . ?
N9 C35 N10 112.7(8) . . ?
N9 C35 C34A 122.0(9) . . ?
N9 C35 C34B 124.7(11) . . ?
N10 C35 C34A 124.8(9) . . ?
N10 C35 C34B 121.3(11) . . ?
N9 C36 C37 130.6(10) . . ?
N9 C36 C41 109.1(8) . . ?
C37 C36 C41 119.8(9) . . ?
C36 C37 H37 121.0 . . ?
C36 C37 C38 118.1(11) . . ?
C38 C37 H37 121.0 . . ?
C37 C38 H38 120.4 . . ?
C39 C38 C37 119.2(11) . . ?
C39 C38 H38 120.4 . . ?
C38 C39 H39 117.3 . . ?
C40 C39 C38 125.4(11) . . ?
C40 C39 H39 117.3 . . ?
C39 C40 H40 122.4 . . ?
C39 C40 C41 115.2(11) . . ?
C41 C40 H40 122.4 . . ?
N10 C41 C36 104.0(8) . . ?
C40 C41 N10 133.6(10) . . ?
C40 C41 C36 122.3(10) . . ?
N10 C42 H42A 108.0 . . ?
N10 C42 H42B 108.0 . . ?
N10 C42 H42C 109.2 . . ?
N10 C42 H42D 109.2 . . ?
N10 C42 C43A 117.2(11) . . ?
N10 C42 C43B 111.9(15) . . ?
H42A C42 H42B 107.3 . . ?
H42C C42 H42D 107.9 . . ?
C43A C42 H42A 108.0 . . ?
C43A C42 H42B 108.0 . . ?
C43B C42 H42C 109.2 . . ?
C43B C42 H42D 109.2 . . ?
C42 C43A H43A 109.5 . . ?
C42 C43A H43B 109.5 . . ?
C42 C43A H43C 109.5 . . ?
H43A C43A H43B 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
C42 C43B H43D 109.5 . . ?
C42 C43B H43E 109.5 . . ?
C42 C43B H43F 109.5 . . ?
H43D C43B H43E 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
B1 F1 F2B 51.4(9) . . ?
B1 F2B F1 45.5(11) . . ?
F1 B1 F2A 124.6(13) . . ?
F1 B1 F2B 83.1(17) . . ?
F1 B1 F3A 97.1(13) . . ?
F1 B1 F3B 111.1(19) . . ?
F1 B1 F4A 127.7(14) . . ?
F1 B1 F4B 90.9(18) . . ?
F2A B1 F3A 109.9(14) . . ?
F3B B1 F2B 103(2) . . ?
F3B B1 F4B 147(3) . . ?
F4A B1 F2A 94.5(14) . . ?
F4A B1 F3A 100.4(14) . . ?
F4B B1 F2B 104(2) . . ?
B2 F5B F7B 51.1(12) . . ?
F8 F7B F5B 104.0(16) . . ?
B2 F7B F5B 51.3(12) . . ?
B2 F7B F8 60.4(11) . . ?
B2 F8 F7B 58.3(9) . . ?
F5A B2 F8 106.9(11) . . ?
F5B B2 F8 126.4(16) . . ?
F6A B2 F5A 115.8(12) . . ?
F6A B2 F8 120.6(12) . . ?
F6B B2 F5B 114(2) . . ?
F6B B2 F7B 160(2) . . ?
F6B B2 F8 99.5(16) . . ?
F7A B2 F5A 109.1(13) . . ?
F7A B2 F6A 99.7(13) . . ?
F7A B2 F8 103.2(10) . . ?
F7B B2 F5B 78(2) . . ?
F7B B2 F8 61.3(16) . . ?
C44A N11 C45A 103.5(19) . . ?
C44B N11 C45B 95.8(17) . . ?
C46 N11 C44A 135(2) . . ?
C46 N11 C44B 100(2) . . ?
C46 N11 C45A 120.0(17) . . ?
C46 N11 C45B 146(3) . . ?
N11 C44A H44A 109.5 . . ?
N11 C44A H44B 109.5 . . ?
N11 C44A H44C 109.5 . . ?
H44A C44A H44B 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
N11 C44B H44D 109.5 . . ?
N11 C44B H44E 109.5 . . ?
N11 C44B H44F 109.5 . . ?
H44D C44B H44E 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
N11 C45A H45A 109.5 . . ?
N11 C45A H45B 109.5 . . ?
N11 C45A H45C 109.5 . . ?
H45A C45A H45B 109.5 . . ?
H45A C45A H45C 109.5 . . ?
H45B C45A H45C 109.5 . . ?
N11 C45B H45D 109.5 . . ?
N11 C45B H45E 109.5 . . ?
N11 C45B H45F 109.5 . . ?
H45D C45B H45E 109.5 . . ?
H45D C45B H45F 109.5 . . ?
H45E C45B H45F 109.5 . . ?
O3 C46 N11 117(2) . . ?
O3 C46 H46 121.5 . . ?
N11 C46 H46 121.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 O1 C1 C2A 31.4(10) . . . . ?
Fe1 O1 C1 C2B -25.1(14) . . . . ?
Fe1 O1 C1 C23A 153.5(8) . . . . ?
Fe1 O1 C1 C23B -155.1(14) . . . . ?
Fe1 N1 C2A C1 46.2(13) . . . . ?
Fe1 N1 C2B C1 -43(2) . . . . ?
Fe1 N1 C3 C4 7.3(13) . . . . ?
Fe1 N1 C13A C14A 24.9(15) . . . . ?
Fe1 N1 C13B C14B -25(3) . . . . ?
Fe1 N2 C4 N3 178.1(6) . . . . ?
Fe1 N2 C4 C3 4.2(12) . . . . ?
Fe1 N2 C5 C6 -0.7(15) . . . . ?
Fe1 N2 C5 C10 -179.4(7) . . . . ?
Fe1 N4 C14A N5A 170.1(10) . . . . ?
Fe1 N4 C14A C13A -9(2) . . . . ?
Fe1 N4 C14B N5B 171(2) . . . . ?
Fe1 N4 C14B C13B -4(4) . . . . ?
Fe1 N4 C15 C16 14(2) . . . . ?
Fe1 N4 C15 C20 -162.8(9) . . . . ?
Fe2 O1 C1 C2A -155.5(8) . . . . ?
Fe2 O1 C1 C2B 147.9(13) . . . . ?
Fe2 O1 C1 C23A -33.4(10) . . . . ?
Fe2 O1 C1 C23B 18.0(16) . . . . ?
Fe2 N6 C23A C1 -42.0(14) . . . . ?
Fe2 N6 C23B C1 43(2) . . . . ?
Fe2 N6 C24A C25 -26.6(15) . . . . ?
Fe2 N6 C24B C25 38(2) . . . . ?
Fe2 N6 C34A C35 -29.6(15) . . . . ?
Fe2 N6 C34B C35 1(5) . . . . ?
Fe2 N7 C25 N8 166.0(9) . . . . ?
Fe2 N7 C25 C24A -21.0(19) . . . . ?
Fe2 N7 C25 C24B 22.2(19) . . . . ?
Fe2 N7 C26 C27 22.5(19) . . . . ?
Fe2 N7 C26 C31 -162.1(9) . . . . ?
Fe2 N9 C35 N10 -179.7(6) . . . . ?
Fe2 N9 C35 C34A -7.0(14) . . . . ?
Fe2 N9 C35 C34B 13(3) . . . . ?
Fe2 N9 C36 C37 -8.5(15) . . . . ?
Fe2 N9 C36 C41 179.2(7) . . . . ?
O1 C1 C2A N1 -55.2(15) . . . . ?
O1 C1 C2B N1 49(3) . . . . ?
O1 C1 C23A N6 53.0(16) . . . . ?
O1 C1 C23B N6 -44(3) . . . . ?
N1 C3 C4 N2 -8.0(16) . . . . ?
N1 C3 C4 N3 178.9(9) . . . . ?
N1 C13A C14A N4 -12(2) . . . . ?
N1 C13A C14A N5A 168.3(14) . . . . ?
N1 C13B C14B N4 21(5) . . . . ?
N1 C13B C14B N5B -154(3) . . . . ?
N2 C5 C6 C7 -178.0(9) . . . . ?
N2 C5 C10 N3 0.5(10) . . . . ?
N2 C5 C10 C9 179.1(8) . . . . ?
N4 C15 C16 C17 -172.4(12) . . . . ?
N4 C15 C20 N5A 2.3(13) . . . . ?
N4 C15 C20 N5B -23.1(18) . . . . ?
N4 C15 C20 C19 175.9(11) . . . . ?
N6 C24A C25 N7 34(2) . . . . ?
N6 C24A C25 N8 -154.9(15) . . . . ?
N6 C24A C25 C24B -63.5(14) . . . . ?
N6 C24B C25 N7 -43(3) . . . . ?
N6 C24B C25 N8 177.8(15) . . . . ?
N6 C24B C25 C24A 63.2(15) . . . . ?
N6 C34A C35 N9 26.3(19) . . . . ?
N6 C34A C35 N10 -161.9(10) . . . . ?
N6 C34A C35 C34B -78(4) . . . . ?
N6 C34B C35 N9 -9(5) . . . . ?
N6 C34B C35 N10 -175(2) . . . . ?
N6 C34B C35 C34A 78(3) . . . . ?
N7 C26 C27 C28 -176.7(12) . . . . ?
N7 C26 C31 N8 -3.6(16) . . . . ?
N7 C26 C31 C30 173.4(13) . . . . ?
N9 C36 C37 C38 -173.7(9) . . . . ?
N9 C36 C41 N10 -0.1(10) . . . . ?
N9 C36 C41 C40 176.4(9) . . . . ?
C2A N1 C2B C1 49.6(15) . . . . ?
C2A N1 C3 C4 -97.3(13) . . . . ?
C2A N1 C13A C14A 135.2(13) . . . . ?
C2A N1 C13B C14B 112(3) . . . . ?
C2A C1 C2B N1 -51.4(15) . . . . ?
C2A C1 C23A N6 178.5(14) . . . . ?
C2A C1 C23B N6 128.2(18) . . . . ?
C2B N1 C2A C1 -50.7(16) . . . . ?
C2B N1 C3 C4 -133.8(16) . . . . ?
C2B N1 C13A C14A 120(2) . . . . ?
C2B N1 C13B C14B 81(4) . . . . ?
C2B C1 C2A N1 49.9(15) . . . . ?
C2B C1 C23A N6 -128.7(18) . . . . ?
C2B C1 C23B N6 -177(2) . . . . ?
C3 N1 C2A C1 160.9(12) . . . . ?
C3 N1 C2B C1 100(2) . . . . ?
C3 N1 C13A C14A -107.0(15) . . . . ?
C3 N1 C13B C14B -137(3) . . . . ?
C4 N2 C5 C6 179.6(9) . . . . ?
C4 N2 C5 C10 0.9(10) . . . . ?
C4 N3 C10 C5 -1.7(10) . . . . ?
C4 N3 C10 C9 179.8(9) . . . . ?
C4 N3 C11 C12 -99.4(12) . . . . ?
C5 N2 C4 N3 -2.1(10) . . . . ?
C5 N2 C4 C3 -176.0(10) . . . . ?
C5 C6 C7 C8 -1.6(15) . . . . ?
C6 C5 C10 N3 -178.3(8) . . . . ?
C6 C5 C10 C9 0.2(14) . . . . ?
C6 C7 C8 C9 2.1(16) . . . . ?
C7 C8 C9 C10 -1.2(14) . . . . ?
C8 C9 C10 N3 178.3(9) . . . . ?
C8 C9 C10 C5 0.1(14) . . . . ?
C10 N3 C4 N2 2.5(10) . . . . ?
C10 N3 C4 C3 176.0(11) . . . . ?
C10 N3 C11 C12 84.7(12) . . . . ?
C10 C5 C6 C7 0.5(13) . . . . ?
C11 N3 C4 N2 -174.2(8) . . . . ?
C11 N3 C4 C3 -0.6(16) . . . . ?
C11 N3 C10 C5 174.9(9) . . . . ?
C11 N3 C10 C9 -3.5(16) . . . . ?
C13A N1 C2A C1 -69.9(16) . . . . ?
C13A N1 C2B C1 -149(3) . . . . ?
C13A N1 C3 C4 138.0(12) . . . . ?
C13A N1 C13B C14B 81(3) . . . . ?
C13B N1 C2A C1 -91(3) . . . . ?
C13B N1 C2B C1 -150(2) . . . . ?
C13B N1 C3 C4 111.2(18) . . . . ?
C13B N1 C13A C14A -61(2) . . . . ?
C14A N4 C14B N5B 103(5) . . . . ?
C14A N4 C14B C13B -73(4) . . . . ?
C14A N4 C15 C16 171.9(14) . . . . ?
C14A N4 C15 C20 -4.8(14) . . . . ?
C14A N5A C20 N5B 97(4) . . . . ?
C14A N5A C20 C15 1.0(16) . . . . ?
C14A N5A C20 C19 -171.2(15) . . . . ?
C14A N5A C21A C22A 93.4(19) . . . . ?
C14B N4 C14A N5A -67(3) . . . . ?
C14B N4 C14A C13A 114(4) . . . . ?
C14B N4 C15 C16 -164(2) . . . . ?
C14B N4 C15 C20 20(2) . . . . ?
C14B N5B C20 N5A -75(4) . . . . ?
C14B N5B C20 C15 15(3) . . . . ?
C14B N5B C20 C19 174(2) . . . . ?
C14B N5B C21B C22B 94(4) . . . . ?
C15 N4 C14A N5A 5.4(17) . . . . ?
C15 N4 C14A C13A -174.2(16) . . . . ?
C15 N4 C14B N5B -11(4) . . . . ?
C15 N4 C14B C13B 174(3) . . . . ?
C15 C16 C17 C18 -3.5(17) . . . . ?
C16 C15 C20 N5A -174.8(11) . . . . ?
C16 C15 C20 N5B 159.8(17) . . . . ?
C16 C15 C20 C19 -1.2(18) . . . . ?
C16 C17 C18 C19 0.3(17) . . . . ?
C17 C18 C19 C20 2.4(17) . . . . ?
C18 C19 C20 N5A 169.3(14) . . . . ?
C18 C19 C20 N5B -157(2) . . . . ?
C18 C19 C20 C15 -1.9(17) . . . . ?
C20 N5A C14A N4 -4.0(18) . . . . ?
C20 N5A C14A C13A 175.6(15) . . . . ?
C20 N5A C21A C22A -85.5(19) . . . . ?
C20 N5B C14B N4 -4(4) . . . . ?
C20 N5B C14B C13B 172(3) . . . . ?
C20 N5B C21B C22B -61(5) . . . . ?
C20 C15 C16 C17 4.0(18) . . . . ?
C21A N5A C14A N4 176.9(13) . . . . ?
C21A N5A C14A C13A -3(3) . . . . ?
C21A N5A C20 N5B -84(4) . . . . ?
C21A N5A C20 C15 180.0(14) . . . . ?
C21A N5A C20 C19 8(3) . . . . ?
C21B N5B C14B N4 -164(3) . . . . ?
C21B N5B C14B C13B 11(6) . . . . ?
C21B N5B C20 N5A 85(5) . . . . ?
C21B N5B C20 C15 175(3) . . . . ?
C21B N5B C20 C19 -26(4) . . . . ?
C23A N6 C23B C1 -53.2(16) . . . . ?
C23A N6 C24A C25 82.1(16) . . . . ?
C23A N6 C24B C25 135(2) . . . . ?
C23A N6 C34A C35 -144.7(11) . . . . ?
C23A N6 C34B C35 -130(2) . . . . ?
C23A C1 C2A N1 -179.4(13) . . . . ?
C23A C1 C2B N1 -129.2(17) . . . . ?
C23A C1 C23B N6 51.7(15) . . . . ?
C23B N6 C23A C1 51.1(15) . . . . ?
C23B N6 C24A C25 117(2) . . . . ?
C23B N6 C24B C25 147.9(17) . . . . ?
C23B N6 C34A C35 -125.4(19) . . . . ?
C23B N6 C34B C35 -101(4) . . . . ?
C23B C1 C2A N1 132.4(17) . . . . ?
C23B C1 C2B N1 -178(2) . . . . ?
C23B C1 C23A N6 -53.3(16) . . . . ?
C24A N6 C23A C1 -154.4(13) . . . . ?
C24A N6 C23B C1 -102(3) . . . . ?
C24A N6 C24B C25 -60.3(14) . . . . ?
C24A N6 C34A C35 87.8(14) . . . . ?
C24A N6 C34B C35 111(3) . . . . ?
C24B N6 C23A C1 -144.7(19) . . . . ?
C24B N6 C23B C1 -70(3) . . . . ?
C24B N6 C24A C25 66.2(16) . . . . ?
C24B N6 C34A C35 116.8(18) . . . . ?
C24B N6 C34B C35 131(3) . . . . ?
C25 N7 C26 C27 -170.2(13) . . . . ?
C25 N7 C26 C31 5.3(15) . . . . ?
C25 N8 C31 C26 0.7(16) . . . . ?
C25 N8 C31 C30 -176.2(15) . . . . ?
C25 N8 C32 C33 98.6(18) . . . . ?
C26 N7 C25 N8 -4.6(16) . . . . ?
C26 N7 C25 C24A 168.4(14) . . . . ?
C26 N7 C25 C24B -148.4(16) . . . . ?
C26 C27 C28 C29 -6(2) . . . . ?
C27 C26 C31 N8 172.4(11) . . . . ?
C27 C26 C31 C30 -11(2) . . . . ?
C27 C28 C29 C30 6(3) . . . . ?
C28 C29 C30 C31 -7(2) . . . . ?
C29 C30 C31 N8 -174.6(15) . . . . ?
C29 C30 C31 C26 9(2) . . . . ?
C31 N8 C25 N7 2.6(18) . . . . ?
C31 N8 C25 C24A -169.9(17) . . . . ?
C31 N8 C25 C24B 146(2) . . . . ?
C31 N8 C32 C33 -92.4(19) . . . . ?
C31 C26 C27 C28 8.2(17) . . . . ?
C32 N8 C25 N7 173.5(13) . . . . ?
C32 N8 C25 C24A 1(3) . . . . ?
C32 N8 C25 C24B -43(3) . . . . ?
C32 N8 C31 C26 -169.6(13) . . . . ?
C32 N8 C31 C30 13(3) . . . . ?
C34A N6 C23A C1 77.9(17) . . . . ?
C34A N6 C23B C1 151(3) . . . . ?
C34A N6 C24A C25 -146.0(13) . . . . ?
C34A N6 C24B C25 -110(2) . . . . ?
C34A N6 C34B C35 -78(3) . . . . ?
C34B N6 C23A C1 94(3) . . . . ?
C34B N6 C23B C1 158(2) . . . . ?
C34B N6 C24A C25 -143.2(17) . . . . ?
C34B N6 C24B C25 -97(3) . . . . ?
C34B N6 C34A C35 79(3) . . . . ?
C35 N9 C36 C37 172.8(9) . . . . ?
C35 N9 C36 C41 0.4(10) . . . . ?
C35 N10 C41 C36 -0.3(10) . . . . ?
C35 N10 C41 C40 -176.2(11) . . . . ?
C35 N10 C42 C43A 75.2(16) . . . . ?
C35 N10 C42 C43B -110(2) . . . . ?
C36 N9 C35 N10 -0.7(10) . . . . ?
C36 N9 C35 C34A 172.1(12) . . . . ?
C36 N9 C35 C34B -168(3) . . . . ?
C36 C37 C38 C39 1.1(15) . . . . ?
C37 C36 C41 N10 -173.4(8) . . . . ?
C37 C36 C41 C40 3.1(14) . . . . ?
C37 C38 C39 C40 -1.1(19) . . . . ?
C38 C39 C40 C41 1.9(18) . . . . ?
C39 C40 C41 N10 172.4(10) . . . . ?
C39 C40 C41 C36 -2.9(16) . . . . ?
C41 N10 C35 N9 0.6(11) . . . . ?
C41 N10 C35 C34A -171.9(12) . . . . ?
C41 N10 C35 C34B 168(3) . . . . ?
C41 N10 C42 C43A -104.5(14) . . . . ?
C41 N10 C42 C43B 70(2) . . . . ?
C41 C36 C37 C38 -2.1(13) . . . . ?
C42 N10 C35 N9 -179.1(8) . . . . ?
C42 N10 C35 C34A 8.4(17) . . . . ?
C42 N10 C35 C34B -11(3) . . . . ?
C42 N10 C41 C36 179.5(8) . . . . ?
C42 N10 C41 C40 3.6(17) . . . . ?
F1 F2B B1 F2A 162(2) . . . . ?
F1 F2B B1 F3A 93(2) . . . . ?
F1 F2B B1 F3B 110(2) . . . . ?
F1 F2B B1 F4A -128.4(18) . . . . ?
F1 F2B B1 F4B -89(2) . . . . ?
F2B F1 B1 F2A -15.1(18) . . . . ?
F2B F1 B1 F3A -135.2(18) . . . . ?
F2B F1 B1 F3B -101(3) . . . . ?
F2B F1 B1 F4A 116(2) . . . . ?
F2B F1 B1 F4B 104(2) . . . . ?
F5B F7B F8 B2 28.0(15) . . . . ?
F5B F7B B2 F5A -45.8(19) . . . . ?
F5B F7B B2 F6A 108(3) . . . . ?
F5B F7B B2 F6B -129(7) . . . . ?
F5B F7B B2 F7A 51(2) . . . . ?
F5B F7B B2 F8 -144(2) . . . . ?
F7B F5B B2 F5A 126(2) . . . . ?
F7B F5B B2 F6A -127(2) . . . . ?
F7B F5B B2 F6B 163(3) . . . . ?
F7B F5B B2 F7A -40.4(18) . . . . ?
F7B F5B B2 F8 39(2) . . . . ?
F7B F8 B2 F5A -105(2) . . . . ?
F7B F8 B2 F5B -45(3) . . . . ?
F7B F8 B2 F6A 120(2) . . . . ?
F7B F8 B2 F6B -175(2) . . . . ?
F7B F8 B2 F7A 10(2) . . . . ?
F8 F7B B2 F5A 98.5(15) . . . . ?
F8 F7B B2 F5B 144(2) . . . . ?
F8 F7B B2 F6A -108(2) . . . . ?
F8 F7B B2 F6B 15(7) . . . . ?
F8 F7B B2 F7A -165(3) . . . . ?
B2 F5B F7B F8 -31.5(17) . . . . ?
C44A N11 C46 O3 -151(2) . . . . ?
C44B N11 C46 O3 172(3) . . . . ?
C45A N11 C46 O3 11(3) . . . . ?
C45B N11 C46 O3 55(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
