# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_d15136_a
_database_code_depnum_ccdc_archive 'CCDC 1530790'
_audit_update_record             
;
2017-02-02 deposited with the CCDC.
2017-03-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C76 H74 Fe N8 O12), 3(C2 H3 N)'
_chemical_formula_sum            'C158 H157 Fe2 N19 O24'
_chemical_formula_weight         2817.72

# start Validation Reply Form
_vrf_PLAT201_d15136_a            
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          3 Report
RESPONSE: Disordered atoms were refined as isotropic.
;
_vrf_PLAT213_d15136_a            
;
PROBLEM: Atom O10B            has ADP max/min Ratio .....        4.3 prolat
RESPONSE: The anisotropic displacment parameter of this atom is
larger then normal but sensible disorder model could be set
;
_vrf_PLAT220_d15136_a            
;
PROBLEM: Large Non-Solvent  C     Ueq(max)/Ueq(min) Range        7.8 Ratio 
RESPONSE: The asymmetric unit is very large and although one 
group was modelled as disordered some of the terminal atoms with
slighlty larger than normal anisotropic displacement parameters
were kept as ordered and anisotropic. 
;
_vrf_PLAT230_d15136_a            
;
PROBLEM: Hirshfeld Test Diff for    O12B   --  C52B    ..        7.2 su    
RESPONSE: Probably the result of the larger number of 
parameters which were refined. 
;
_vrf_PLAT234_d15136_a            
;
PROBLEM: Large Hirshfeld Difference O9B    --  C48B    ..       0.26 Ang.  
RESPONSE: (see above)
;
_vrf_PLAT241_d15136_a            
;
PROBLEM: High      Ueq as Compared to Neighbors for .....       O10B Check 
RESPONSE: The anisotropic displacement parameter of this atom is
larger then normal but sensible disorder model could be set
;
_vrf_PLAT242_d15136_a            
;
PROBLEM: Low       Ueq as Compared to Neighbors for .....       C47B Check 
RESPONSE: ...
;
_vrf_PLAT413_d15136_a            
;
PROBLEM: Short Inter XH3 .. XHn     H16F   ..  H36B    ..       1.93 Ang.  
RESPONSE: This close contact could be the result of steric crowding.
All H atoms were included in calculated positions. 

;
_vrf_PLAT430_d15136_a            
;
PROBLEM: Short Inter D...A Contact  O10B   ..  N4S     ..       2.58 Ang.  
RESPONSE: N4S belong to a half occupancy acetonitrile solvent molecule.
O10B has a larger than normal anisotropic displacement parameter.
The libration associated with O10B could effectively cause the calculated
distance to be shorter, although the solvent molecule is pretty loosely
held in the lattice. 
;
# end Validation Reply Form

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   20.9646(5)
_cell_length_b                   22.0475(5)
_cell_length_c                   31.1954(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14419.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    147(2)
_cell_measurement_reflns_used    9521
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      66.65

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_F_000             5928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    2.244
_shelx_estimated_absorpt_T_min   0.675
_shelx_estimated_absorpt_T_max   0.841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6209
_exptl_absorpt_correction_T_max  0.7325
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      147(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Bruker ImuS with multi-layer optics'
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            309985
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.454
_diffrn_reflns_theta_max         67.384
_diffrn_reflns_theta_full        67.384
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             25375
_reflns_number_gt                23030
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.858
_reflns_Friedel_fraction_max     0.994
_reflns_Friedel_fraction_full    0.994

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

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       APEX2
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_refine_special_details          
; 
 Refined as a 2-component inversion twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0857P)²+9.1175P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.021(4)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         25375
_refine_ls_number_parameters     1854
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0533
_refine_ls_wR_factor_ref         0.1458
_refine_ls_wR_factor_gt          0.1422
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1A Fe 0.70879(3) 0.65139(3) 0.48434(2) 0.02922(17) Uani 1 1 d . . . . .
O1A O 0.58499(17) 0.61554(16) 0.40129(12) 0.0422(8) Uani 1 1 d . . . . .
O2A O 0.56060(14) 0.49334(15) 0.48057(10) 0.0325(7) Uani 1 1 d . . . . .
O3A O 0.31678(19) 0.4804(2) 0.46020(16) 0.0646(12) Uani 1 1 d . . . . .
O4A O 0.3864(2) 0.40405(19) 0.45742(12) 0.0504(10) Uani 1 1 d . . . . .
O5A O 0.3851(5) 0.6909(4) 0.4807(4) 0.173(5) Uani 1 1 d . . . . .
O6A O 0.4719(3) 0.7070(2) 0.5150(2) 0.090(2) Uani 1 1 d . . . . .
O7A O 0.77967(15) 0.52912(14) 0.54927(10) 0.0317(7) Uani 1 1 d . . . . .
O10A O 0.9049(2) 0.32922(15) 0.40875(12) 0.0464(9) Uani 1 1 d . . . . .
O11A O 0.9549(2) 0.59362(19) 0.47111(19) 0.0718(14) Uani 1 1 d . . . . .
O12A O 1.00361(18) 0.51429(17) 0.49971(12) 0.0445(9) Uani 1 1 d . . . . .
N1A N 0.63758(17) 0.52750(17) 0.41171(12) 0.0269(8) Uani 1 1 d . . . . .
H1AA H 0.6745 0.5098 0.4166 0.032 Uiso 1 1 calc R U . . .
N2A N 0.47549(18) 0.49474(18) 0.43609(12) 0.0297(8) Uani 1 1 d . . . . .
H2AB H 0.4622 0.4921 0.4094 0.036 Uiso 1 1 calc R U . . .
N3A N 0.60866(17) 0.40838(17) 0.31412(12) 0.0283(8) Uani 1 1 d . . . . .
N4A N 0.71256(16) 0.42348(16) 0.30372(11) 0.0253(7) Uani 1 1 d . . . . .
N5A N 0.68546(17) 0.49215(16) 0.52590(11) 0.0256(7) Uani 1 1 d . . . . .
H5AB H 0.6451 0.4992 0.5199 0.031 Uiso 1 1 calc R U . . .
N6A N 0.80959(18) 0.39802(17) 0.49012(11) 0.0275(8) Uani 1 1 d . . . . .
H6AA H 0.8170 0.3808 0.5151 0.033 Uiso 1 1 calc R U . . .
N7A N 0.63407(18) 0.34954(18) 0.59359(12) 0.0309(8) Uani 1 1 d . . . . .
N8A N 0.55003(18) 0.40447(17) 0.61155(12) 0.0283(8) Uani 1 1 d . . . . .
C1A C 0.6920(2) 0.6218(2) 0.42368(14) 0.0299(9) Uani 1 1 d . . . . .
C2A C 0.6969(3) 0.6867(2) 0.42465(15) 0.0366(11) Uani 1 1 d . . . . .
H2AA H 0.6629 0.7161 0.4158 0.044 Uiso 1 1 calc R U . . .
C3A C 0.7584(3) 0.7020(2) 0.44026(17) 0.0418(12) Uani 1 1 d . . . . .
H3AA H 0.7749 0.7441 0.4448 0.050 Uiso 1 1 calc R U . . .
C4A C 0.7923(2) 0.6473(2) 0.44903(16) 0.0374(10) Uani 1 1 d . . . . .
H4AA H 0.8365 0.6443 0.4609 0.045 Uiso 1 1 calc R U . . .
C5A C 0.7516(2) 0.5979(2) 0.43903(14) 0.0296(9) Uani 1 1 d . . . . .
H5AA H 0.7623 0.5540 0.4423 0.036 Uiso 1 1 calc R U . . .
C6A C 0.6970(2) 0.5997(2) 0.53710(14) 0.0291(9) Uani 1 1 d . . . . .
C7A C 0.6362(2) 0.6189(2) 0.52133(15) 0.0326(10) Uani 1 1 d . . . . .
H7AA H 0.6007 0.5919 0.5116 0.039 Uiso 1 1 calc R U . . .
C8A C 0.6356(3) 0.6831(2) 0.52159(17) 0.0397(11) Uani 1 1 d . . . . .
H8AA H 0.5997 0.7093 0.5115 0.048 Uiso 1 1 calc R U . . .
C9A C 0.6947(3) 0.7039(2) 0.53772(17) 0.0427(12) Uani 1 1 d . . . . .
H9AA H 0.7076 0.7473 0.5410 0.051 Uiso 1 1 calc R U . . .
C10A C 0.7331(3) 0.6526(2) 0.54771(15) 0.0358(10) Uani 1 1 d . . . . .
H10A H 0.7774 0.6535 0.5596 0.043 Uiso 1 1 calc R U . . .
C11A C 0.6336(2) 0.5886(2) 0.41127(14) 0.0299(9) Uani 1 1 d . . . . .
C12A C 0.5811(2) 0.4910(2) 0.40408(14) 0.0270(9) Uani 1 1 d . . . . .
H12A H 0.5573 0.5083 0.3792 0.032 Uiso 1 1 calc R U . . .
C13A C 0.5380(2) 0.4934(2) 0.44399(13) 0.0253(9) Uani 1 1 d . . . . .
C14A C 0.4284(2) 0.5005(2) 0.47023(15) 0.0337(10) Uani 1 1 d . . . . .
H14A H 0.4484 0.4867 0.4977 0.040 Uiso 1 1 calc R U . . .
C15A C 0.3704(3) 0.4618(3) 0.46172(16) 0.0416(12) Uani 1 1 d . . . . .
C16A C 0.3323(4) 0.3636(4) 0.4504(2) 0.068(2) Uani 1 1 d . . . . .
H16A H 0.3477 0.3218 0.4476 0.103 Uiso 1 1 calc R U . . .
H16B H 0.3031 0.3663 0.4749 0.103 Uiso 1 1 calc R U . . .
H16C H 0.3099 0.3756 0.4242 0.103 Uiso 1 1 calc R U . . .
C17A C 0.4063(3) 0.5665(3) 0.47577(19) 0.0455(13) Uani 1 1 d . . . . .
H17A H 0.3875 0.5807 0.4485 0.055 Uiso 1 1 calc R U . . .
H17B H 0.3725 0.5678 0.4979 0.055 Uiso 1 1 calc R U . . .
C18A C 0.4587(3) 0.6093(3) 0.48852(19) 0.0450(12) Uani 1 1 d . . . . .
H18A H 0.4925 0.6085 0.4663 0.054 Uiso 1 1 calc R U . . .
H18B H 0.4778 0.5953 0.5158 0.054 Uiso 1 1 calc R U . . .
C19A C 0.4351(3) 0.6732(3) 0.4939(2) 0.0592(17) Uani 1 1 d . . . . .
C20A C 0.4538(5) 0.7690(3) 0.5227(4) 0.111(4) Uani 1 1 d . . . . .
H20A H 0.4871 0.7892 0.5394 0.166 Uiso 1 1 calc R U . . .
H20B H 0.4485 0.7899 0.4952 0.166 Uiso 1 1 calc R U . . .
H20C H 0.4135 0.7700 0.5386 0.166 Uiso 1 1 calc R U . . .
C21A C 0.5998(2) 0.4255(2) 0.39363(15) 0.0290(9) Uani 1 1 d . . . . .
H21A H 0.6254 0.4090 0.4176 0.035 Uiso 1 1 calc R U . . .
H21B H 0.5606 0.4007 0.3911 0.035 Uiso 1 1 calc R U . . .
C22A C 0.6374(2) 0.4199(2) 0.35300(15) 0.0287(9) Uani 1 1 d . . . . .
C23A C 0.7014(2) 0.4281(2) 0.34749(14) 0.0319(10) Uani 1 1 d . . . . .
H23A H 0.7322 0.4354 0.3692 0.038 Uiso 1 1 calc R U . . .
C24A C 0.6556(2) 0.4108(2) 0.28570(14) 0.0274(9) Uani 1 1 d . . . . .
H24A H 0.6497 0.4044 0.2558 0.033 Uiso 1 1 calc R U . . .
C25A C 0.77675(19) 0.42125(19) 0.28260(14) 0.0250(9) Uani 1 1 d . . . . .
C26A C 0.7717(2) 0.4505(2) 0.23724(14) 0.0264(9) Uani 1 1 d . . . . .
C27A C 0.7465(2) 0.4166(2) 0.20328(14) 0.0304(9) Uani 1 1 d . . . . .
H27A H 0.7324 0.3763 0.2083 0.037 Uiso 1 1 calc R U . . .
C28A C 0.7418(2) 0.4410(2) 0.16263(14) 0.0342(10) Uani 1 1 d . . . . .
H28A H 0.7243 0.4174 0.1400 0.041 Uiso 1 1 calc R U . . .
C29A C 0.7625(2) 0.4995(2) 0.15457(15) 0.0379(11) Uani 1 1 d . . . . .
H29A H 0.7591 0.5163 0.1266 0.045 Uiso 1 1 calc R U . . .
C30A C 0.7880(2) 0.5330(2) 0.18750(16) 0.0369(11) Uani 1 1 d . . . . .
H30A H 0.8024 0.5731 0.1822 0.044 Uiso 1 1 calc R U . . .
C31A C 0.7929(2) 0.5087(2) 0.22848(14) 0.0303(9) Uani 1 1 d . . . . .
H31A H 0.8110 0.5324 0.2508 0.036 Uiso 1 1 calc R U . . .
C32A C 0.7976(2) 0.3545(2) 0.27870(15) 0.0300(9) Uani 1 1 d . . . . .
C33A C 0.8481(2) 0.3392(2) 0.25151(17) 0.0380(11) Uani 1 1 d . . . . .
H33A H 0.8664 0.3693 0.2335 0.046 Uiso 1 1 calc R U . . .
C34A C 0.8716(3) 0.2803(3) 0.2506(2) 0.0483(14) Uani 1 1 d . . . . .
H34A H 0.9063 0.2705 0.2323 0.058 Uiso 1 1 calc R U . . .
C35A C 0.8452(3) 0.2364(3) 0.2759(2) 0.0530(15) Uani 1 1 d . . . . .
H35A H 0.8618 0.1963 0.2754 0.064 Uiso 1 1 calc R U . . .
C36A C 0.7949(3) 0.2503(3) 0.3020(2) 0.0566(15) Uani 1 1 d . . . . .
H36A H 0.7760 0.2195 0.3191 0.068 Uiso 1 1 calc R U . . .
C37A C 0.7712(3) 0.3095(2) 0.30368(18) 0.0418(12) Uani 1 1 d . . . . .
H37A H 0.7366 0.3187 0.3222 0.050 Uiso 1 1 calc R U . . .
C38A C 0.8234(2) 0.4558(2) 0.31219(13) 0.0270(9) Uani 1 1 d . . . . .
C39A C 0.8805(2) 0.4312(2) 0.32524(14) 0.0292(9) Uani 1 1 d . . . . .
H39A H 0.8916 0.3915 0.3160 0.035 Uiso 1 1 calc R U . . .
C40A C 0.9224(2) 0.4630(2) 0.35172(15) 0.0324(10) Uani 1 1 d . . . . .
H40A H 0.9616 0.4452 0.3604 0.039 Uiso 1 1 calc R U . . .
C41A C 0.9062(2) 0.5211(2) 0.36522(14) 0.0325(10) Uani 1 1 d . . . . .
H41A H 0.9345 0.5435 0.3830 0.039 Uiso 1 1 calc R U . . .
C42A C 0.8488(2) 0.5462(2) 0.35271(14) 0.0306(9) Uani 1 1 d . . . . .
H42A H 0.8374 0.5857 0.3622 0.037 Uiso 1 1 calc R U . . .
C43A C 0.8078(2) 0.5142(2) 0.32659(14) 0.0281(9) Uani 1 1 d . . . . .
H43A H 0.7684 0.5320 0.3182 0.034 Uiso 1 1 calc R U . . .
C44A C 0.7238(2) 0.5380(2) 0.53804(13) 0.0258(9) Uani 1 1 d . . . . .
C45A C 0.7106(2) 0.43108(19) 0.52268(13) 0.0259(9) Uani 1 1 d . . . . .
H45A H 0.7362 0.4219 0.5489 0.031 Uiso 1 1 calc R U . . .
C46A C 0.7538(2) 0.42590(18) 0.48323(13) 0.0247(8) Uani 1 1 d . . . . .
C47A C 0.8577(2) 0.3960(2) 0.45706(14) 0.0291(9) Uani 1 1 d . . . . .
H47A H 0.8394 0.4142 0.4304 0.035 Uiso 1 1 calc R U . . .
C48A C 0.8769(2) 0.3310(2) 0.44707(16) 0.0354(11) Uani 1 1 d . . . . .
O8A O 0.73692(15) 0.44580(15) 0.44808(9) 0.0316(7) Uani 1 1 d . . . . .
O9A O 0.8723(3) 0.28892(18) 0.47082(15) 0.0640(13) Uani 1 1 d . . . . .
C49A C 0.9265(3) 0.2706(3) 0.3940(2) 0.0559(16) Uani 1 1 d . . . . .
H49A H 0.9462 0.2748 0.3657 0.084 Uiso 1 1 calc R U . . .
H49B H 0.9579 0.2543 0.4142 0.084 Uiso 1 1 calc R U . . .
H49C H 0.8901 0.2428 0.3921 0.084 Uiso 1 1 calc R U . . .
C50A C 0.9157(2) 0.4331(2) 0.47004(16) 0.0325(10) Uani 1 1 d . . . . .
H50A H 0.9493 0.4289 0.4479 0.039 Uiso 1 1 calc R U . . .
H50B H 0.9330 0.4173 0.4974 0.039 Uiso 1 1 calc R U . . .
C51A C 0.8986(2) 0.4998(2) 0.47531(15) 0.0333(10) Uani 1 1 d . . . . .
H51A H 0.8747 0.5131 0.4496 0.040 Uiso 1 1 calc R U . . .
H51B H 0.8697 0.5039 0.5003 0.040 Uiso 1 1 calc R U . . .
C52A C 0.9544(3) 0.5415(2) 0.48152(17) 0.0411(11) Uani 1 1 d . . . . .
C53A C 1.0581(3) 0.5525(3) 0.5091(2) 0.0605(17) Uani 1 1 d . . . . .
H53A H 1.0917 0.5281 0.5224 0.091 Uiso 1 1 calc R U . . .
H53B H 1.0742 0.5703 0.4824 0.091 Uiso 1 1 calc R U . . .
H53C H 1.0453 0.5849 0.5287 0.091 Uiso 1 1 calc R U . . .
C54A C 0.6561(2) 0.3853(2) 0.51928(14) 0.0283(9) Uani 1 1 d . . . . .
H54A H 0.6286 0.3960 0.4946 0.034 Uiso 1 1 calc R U . . .
H54B H 0.6738 0.3444 0.5142 0.034 Uiso 1 1 calc R U . . .
C55A C 0.6169(2) 0.3847(2) 0.55918(14) 0.0266(9) Uani 1 1 d . . . . .
C56A C 0.5655(2) 0.4193(2) 0.56967(14) 0.0297(9) Uani 1 1 d . . . . .
H56A H 0.5443 0.4479 0.5518 0.036 Uiso 1 1 calc R U . . .
C57A C 0.5937(2) 0.3626(2) 0.62424(15) 0.0298(9) Uani 1 1 d . . . . .
H57A H 0.5948 0.3450 0.6520 0.036 Uiso 1 1 calc R U . . .
C58A C 0.4964(2) 0.4316(2) 0.63650(14) 0.0307(10) Uani 1 1 d . . . . .
C59A C 0.5064(2) 0.4151(2) 0.68374(14) 0.0309(10) Uani 1 1 d . . . . .
C60A C 0.5295(3) 0.4558(3) 0.71371(16) 0.0401(11) Uani 1 1 d . . . . .
H60A H 0.5377 0.4965 0.7054 0.048 Uiso 1 1 calc R U . . .
C61A C 0.5408(3) 0.4381(3) 0.75580(17) 0.0504(14) Uani 1 1 d . . . . .
H61A H 0.5564 0.4668 0.7759 0.060 Uiso 1 1 calc R U . . .
C62A C 0.5295(3) 0.3797(3) 0.76836(17) 0.0489(14) Uani 1 1 d . . . . .
H62A H 0.5374 0.3677 0.7971 0.059 Uiso 1 1 calc R U . . .
C63A C 0.5064(3) 0.3375(3) 0.73874(16) 0.0422(12) Uani 1 1 d . . . . .
H63A H 0.4985 0.2968 0.7473 0.051 Uiso 1 1 calc R U . . .
C64A C 0.4952(2) 0.3553(2) 0.69700(16) 0.0358(10) Uani 1 1 d . . . . .
H64A H 0.4795 0.3265 0.6769 0.043 Uiso 1 1 calc R U . . .
C65A C 0.5001(2) 0.5009(2) 0.62872(15) 0.0337(10) Uani 1 1 d . . . . .
C66A C 0.5595(3) 0.5296(2) 0.63002(18) 0.0421(12) Uani 1 1 d . . . . .
H66A H 0.5967 0.5061 0.6353 0.051 Uiso 1 1 calc R U . . .
C67A C 0.5652(3) 0.5917(3) 0.6238(2) 0.0546(15) Uani 1 1 d . . . . .
H67A H 0.6059 0.6106 0.6251 0.066 Uiso 1 1 calc R U . . .
C68A C 0.5109(4) 0.6263(3) 0.6156(2) 0.0625(18) Uani 1 1 d . . . . .
H68A H 0.5143 0.6688 0.6111 0.075 Uiso 1 1 calc R U . . .
C69A C 0.4517(4) 0.5981(3) 0.6140(2) 0.0570(16) Uani 1 1 d . . . . .
H69A H 0.4146 0.6215 0.6084 0.068 Uiso 1 1 calc R U . . .
C70A C 0.4462(3) 0.5358(2) 0.62039(17) 0.0435(12) Uani 1 1 d . . . . .
H70A H 0.4054 0.5170 0.6191 0.052 Uiso 1 1 calc R U . . .
C71A C 0.4322(2) 0.4066(2) 0.62058(16) 0.0326(10) Uani 1 1 d . . . . .
C72A C 0.4233(3) 0.3829(2) 0.58028(17) 0.0384(11) Uani 1 1 d . . . . .
H72A H 0.4587 0.3794 0.5614 0.046 Uiso 1 1 calc R U . . .
C73A C 0.3629(3) 0.3638(3) 0.5667(2) 0.0507(14) Uani 1 1 d . . . . .
H73A H 0.3579 0.3474 0.5387 0.061 Uiso 1 1 calc R U . . .
C74A C 0.3113(3) 0.3685(3) 0.5930(2) 0.0534(15) Uani 1 1 d . . . . .
H74A H 0.2704 0.3555 0.5835 0.064 Uiso 1 1 calc R U . . .
C75A C 0.3190(3) 0.3922(3) 0.6334(2) 0.0501(14) Uani 1 1 d . . . . .
H75A H 0.2832 0.3954 0.6519 0.060 Uiso 1 1 calc R U . . .
C76A C 0.3781(2) 0.4113(2) 0.64738(18) 0.0409(11) Uani 1 1 d . . . . .
H76A H 0.3824 0.4277 0.6754 0.049 Uiso 1 1 calc R U . . .
Fe1B Fe 0.26508(4) 0.25063(3) 0.20498(2) 0.03517(18) Uani 1 1 d . . . . .
O1B O 0.19450(17) 0.18783(16) 0.30523(11) 0.0393(8) Uani 1 1 d . . . . .
O2B O 0.26741(17) 0.31732(14) 0.35526(12) 0.0390(8) Uani 1 1 d . . . . .
O5B O 0.0090(2) 0.3257(3) 0.30844(17) 0.0768(16) Uani 1 1 d . . . . .
O6B O 0.07708(19) 0.3751(2) 0.26717(14) 0.0601(12) Uani 1 1 d . . . . .
O7B O 0.4095(2) 0.3564(2) 0.21441(13) 0.0540(10) Uani 1 1 d . . . . .
O8B O 0.43242(17) 0.24680(15) 0.30595(13) 0.0444(9) Uani 1 1 d . . . . .
O11B O 0.6097(3) 0.1629(3) 0.1946(2) 0.104(2) Uani 1 1 d . . . . .
O12B O 0.5236(3) 0.2009(3) 0.1648(2) 0.0912(18) Uani 1 1 d . . . . .
N1B N 0.29872(19) 0.20079(17) 0.32119(12) 0.0319(8) Uani 1 1 d . . . . .
H1BA H 0.3386 0.2015 0.3125 0.038 Uiso 1 1 calc R U . . .
N2B N 0.1962(2) 0.26580(17) 0.39690(13) 0.0346(9) Uani 1 1 d . . . . .
H2BB H 0.1862 0.2302 0.4078 0.041 Uiso 1 1 calc R U . . .
N3B N 0.34845(19) 0.10204(17) 0.41880(12) 0.0299(8) Uani 1 1 d . . . . .
N4B N 0.41906(18) 0.05944(17) 0.37496(12) 0.0281(8) Uani 1 1 d . . . . .
N5B N 0.36573(19) 0.34729(18) 0.28010(13) 0.0328(8) Uani 1 1 d . . . . .
H5BB H 0.3305 0.3421 0.2950 0.039 Uiso 1 1 calc R U . . .
N6B N 0.5241(2) 0.30014(19) 0.31098(16) 0.0420(10) Uani 1 1 d . . . . .
H6BA H 0.5419 0.3363 0.3126 0.050 Uiso 1 1 calc R U . . .
N7B N 0.40937(17) 0.49295(17) 0.35586(12) 0.0277(8) Uani 1 1 d . . . . .
N8B N 0.30766(18) 0.51359(17) 0.34289(12) 0.0287(8) Uani 1 1 d . . . . .
C1B C 0.2687(2) 0.1820(2) 0.24804(15) 0.0322(10) Uani 1 1 d . . . . .
C2B C 0.2238(3) 0.1686(2) 0.21493(16) 0.0405(12) Uani 1 1 d . . . . .
H2BA H 0.1772 0.1609 0.2190 0.049 Uiso 1 1 calc R U . . .
C3B C 0.2570(3) 0.1680(2) 0.17529(17) 0.0432(12) Uani 1 1 d . . . . .
H3BA H 0.2377 0.1604 0.1465 0.052 Uiso 1 1 calc R U . . .
C4B C 0.3221(3) 0.1810(2) 0.18364(18) 0.0431(12) Uani 1 1 d . . . . .
H4BA H 0.3563 0.1848 0.1615 0.052 Uiso 1 1 calc R U . . .
C5B C 0.3304(3) 0.1899(2) 0.22865(16) 0.0371(11) Uani 1 1 d . . . . .
H5BA H 0.3712 0.1998 0.2437 0.045 Uiso 1 1 calc R U . . .
C6B C 0.2981(3) 0.3355(2) 0.21805(16) 0.0400(11) Uani 1 1 d . . . . .
C7B C 0.2399(3) 0.3255(2) 0.23970(18) 0.0416(12) Uani 1 1 d . . . . .
H7BA H 0.2334 0.3270 0.2714 0.050 Uiso 1 1 calc R U . . .
C8B C 0.1919(3) 0.3127(3) 0.2084(2) 0.0499(14) Uani 1 1 d . . . . .
H8BA H 0.1460 0.3035 0.2143 0.060 Uiso 1 1 calc R U . . .
C9B C 0.2216(3) 0.3150(3) 0.1670(2) 0.0560(16) Uani 1 1 d . . . . .
H9BA H 0.2002 0.3074 0.1389 0.067 Uiso 1 1 calc R U . . .
C10B C 0.2864(3) 0.3291(2) 0.17298(19) 0.0484(13) Uani 1 1 d . . . . .
H10B H 0.3189 0.3334 0.1497 0.058 Uiso 1 1 calc R U . . .
C11B C 0.2505(2) 0.1909(2) 0.29288(15) 0.0320(10) Uani 1 1 d . . . . .
C12B C 0.2832(2) 0.2102(2) 0.36600(15) 0.0305(10) Uani 1 1 d . . . . .
H12B H 0.2550 0.1763 0.3757 0.037 Uiso 1 1 calc R U . . .
C13B C 0.2477(2) 0.2699(2) 0.37209(15) 0.0318(10) Uani 1 1 d . . . . .
C14B C 0.1558(3) 0.3174(2) 0.40670(17) 0.0418(12) Uani 1 1 d . . . . .
H14B H 0.1818 0.3551 0.4039 0.050 Uiso 1 1 calc R U . . .
C15B C 0.1324(4) 0.3128(3) 0.45272(19) 0.0560(16) Uani 1 1 d . . . . .
O3B O 0.1345(5) 0.2658(5) 0.4751(3) 0.074(3) Uiso 0.521(10) 1 d . . P A 1
O4B O 0.0964(4) 0.3571(4) 0.4645(3) 0.052(2) Uiso 0.521(10) 1 d . . P A 1
C16B C 0.0621(7) 0.3544(7) 0.5048(5) 0.065(4) Uiso 0.521(10) 1 d . . P A 1
H16D H 0.0373 0.3917 0.5086 0.097 Uiso 0.521(10) 1 calc R U P A 1
H16E H 0.0333 0.3194 0.5046 0.097 Uiso 0.521(10) 1 calc R U P A 1
H16F H 0.0926 0.3502 0.5285 0.097 Uiso 0.521(10) 1 calc R U P A 1
O3C O 0.1574(10) 0.3383(10) 0.4817(7) 0.144(7) Uiso 0.479(10) 1 d . . P A 2
O4C O 0.0803(8) 0.2785(7) 0.4579(5) 0.110(5) Uiso 0.479(10) 1 d . . P A 2
C16C C 0.0544(14) 0.2672(13) 0.4993(9) 0.127(9) Uiso 0.479(10) 1 d . . P A 2
H16G H 0.0166 0.2414 0.4967 0.190 Uiso 0.479(10) 1 calc R U P A 2
H16H H 0.0864 0.2466 0.5171 0.190 Uiso 0.479(10) 1 calc R U P A 2
H16I H 0.0425 0.3057 0.5128 0.190 Uiso 0.479(10) 1 calc R U P A 2
C17B C 0.0982(3) 0.3226(2) 0.37701(17) 0.0405(11) Uani 1 1 d . . . . .
H17C H 0.0703 0.3560 0.3871 0.049 Uiso 1 1 calc R U . . .
H17D H 0.0733 0.2845 0.3781 0.049 Uiso 1 1 calc R U . . .
C18B C 0.1184(3) 0.3350(3) 0.33073(18) 0.0458(13) Uani 1 1 d . . . . .
H18C H 0.1457 0.3716 0.3299 0.055 Uiso 1 1 calc R U . . .
H18D H 0.1438 0.3003 0.3200 0.055 Uiso 1 1 calc R U . . .
C19B C 0.0615(3) 0.3442(3) 0.30208(19) 0.0459(13) Uani 1 1 d . . . . .
C20B C 0.0258(3) 0.3827(4) 0.2361(2) 0.077(2) Uani 1 1 d . . . . .
H20D H 0.0415 0.4059 0.2115 0.115 Uiso 1 1 calc R U . . .
H20E H 0.0110 0.3428 0.2264 0.115 Uiso 1 1 calc R U . . .
H20F H -0.0097 0.4046 0.2495 0.115 Uiso 1 1 calc R U . . .
C21B C 0.3452(2) 0.2087(2) 0.39275(15) 0.0310(10) Uani 1 1 d . . . . .
H21C H 0.3763 0.2379 0.3808 0.037 Uiso 1 1 calc R U . . .
H21D H 0.3358 0.2207 0.4227 0.037 Uiso 1 1 calc R U . . .
C22B C 0.3731(2) 0.1461(2) 0.39210(13) 0.0264(9) Uani 1 1 d . . . . .
C23B C 0.4162(2) 0.1206(2) 0.36512(15) 0.0317(10) Uani 1 1 d . . . . .
H23B H 0.4400 0.1409 0.3435 0.038 Uiso 1 1 calc R U . . .
C24B C 0.3769(2) 0.0511(2) 0.40768(14) 0.0282(9) Uani 1 1 d . . . . .
H24B H 0.3690 0.0130 0.4209 0.034 Uiso 1 1 calc R U . . .
C25B C 0.4616(2) 0.0147(2) 0.35385(15) 0.0316(10) Uani 1 1 d . . . . .
C26B C 0.4377(2) -0.0501(2) 0.36296(15) 0.0311(10) Uani 1 1 d . . . . .
C27B C 0.4374(2) -0.0711(2) 0.40517(17) 0.0383(11) Uani 1 1 d . . . . .
H27B H 0.4521 -0.0453 0.4275 0.046 Uiso 1 1 calc R U . . .
C28B C 0.4160(3) -0.1293(2) 0.4152(2) 0.0474(13) Uani 1 1 d . . . . .
H28B H 0.4143 -0.1423 0.4442 0.057 Uiso 1 1 calc R U . . .
C29B C 0.3972(3) -0.1681(2) 0.3825(2) 0.0528(15) Uani 1 1 d . . . . .
H29B H 0.3825 -0.2078 0.3888 0.063 Uiso 1 1 calc R U . . .
C30B C 0.4001(3) -0.1481(3) 0.3404(2) 0.0533(16) Uani 1 1 d . . . . .
H30B H 0.3881 -0.1749 0.3179 0.064 Uiso 1 1 calc R U . . .
C31B C 0.4201(2) -0.0902(2) 0.33059(19) 0.0407(12) Uani 1 1 d . . . . .
H31B H 0.4219 -0.0775 0.3015 0.049 Uiso 1 1 calc R U . . .
C32B C 0.5297(2) 0.0195(2) 0.37235(15) 0.0344(10) Uani 1 1 d . . . . .
C33B C 0.5722(2) -0.0283(3) 0.36588(18) 0.0443(12) Uani 1 1 d . . . . .
H33B H 0.5590 -0.0626 0.3498 0.053 Uiso 1 1 calc R U . . .
C34B C 0.6335(3) -0.0264(3) 0.3824(2) 0.0516(14) Uani 1 1 d . . . . .
H34B H 0.6613 -0.0600 0.3784 0.062 Uiso 1 1 calc R U . . .
C35B C 0.6539(3) 0.0232(3) 0.4044(3) 0.0661(19) Uani 1 1 d . . . . .
H35B H 0.6958 0.0241 0.4160 0.079 Uiso 1 1 calc R U . . .
C36B C 0.6147(4) 0.0712(3) 0.4098(3) 0.079(2) Uani 1 1 d . . . . .
H36B H 0.6298 0.1067 0.4238 0.095 Uiso 1 1 calc R U . . .
C37B C 0.5513(3) 0.0691(3) 0.3946(2) 0.0572(16) Uani 1 1 d . . . . .
H37B H 0.5233 0.1021 0.3999 0.069 Uiso 1 1 calc R U . . .
C38B C 0.4592(2) 0.0293(2) 0.30567(15) 0.0367(11) Uani 1 1 d . . . . .
C39B C 0.5124(3) 0.0313(3) 0.27977(18) 0.0565(16) Uani 1 1 d . . . . .
H39B H 0.5533 0.0236 0.2916 0.068 Uiso 1 1 calc R U . . .
C40B C 0.5066(4) 0.0445(4) 0.2365(2) 0.073(2) Uani 1 1 d . . . . .
H40B H 0.5437 0.0465 0.2191 0.087 Uiso 1 1 calc R U . . .
C41B C 0.4475(4) 0.0549(3) 0.21820(19) 0.066(2) Uani 1 1 d . . . . .
H41B H 0.4439 0.0643 0.1886 0.080 Uiso 1 1 calc R U . . .
C42B C 0.3953(3) 0.0516(3) 0.24305(17) 0.0506(14) Uani 1 1 d . . . . .
H42B H 0.3545 0.0581 0.2307 0.061 Uiso 1 1 calc R U . . .
C43B C 0.4000(3) 0.0388(2) 0.28654(16) 0.0396(11) Uani 1 1 d . . . . .
H43B H 0.3623 0.0365 0.3034 0.048 Uiso 1 1 calc R U . . .
C44B C 0.3628(3) 0.3470(2) 0.23683(16) 0.0380(11) Uani 1 1 d . . . . .
C45B C 0.4251(2) 0.3560(2) 0.30248(16) 0.0317(10) Uani 1 1 d . . . . .
H45B H 0.4521 0.3861 0.2868 0.038 Uiso 1 1 calc R U . . .
C46B C 0.4607(2) 0.2955(2) 0.30624(17) 0.0361(11) Uani 1 1 d . . . . .
C47B C 0.5641(3) 0.2461(3) 0.3136(2) 0.0527(15) Uani 1 1 d . . . . .
H47B H 0.5316 0.2147 0.3213 0.063 Uiso 1 1 calc R U . . .
C48B C 0.6104(12) 0.2384(5) 0.3489(3) 0.208(11) Uani 1 1 d D . . . .
O9B O 0.6559(8) 0.2002(6) 0.3550(5) 0.254(9) Uani 1 1 d . . . . .
O10B O 0.6072(9) 0.2806(6) 0.3772(4) 0.301(12) Uani 1 1 d D . . . .
C49B C 0.6675(5) 0.2832(5) 0.4134(5) 0.119(4) Uani 1 1 d D . . . .
H49D H 0.6566 0.2580 0.4382 0.179 Uiso 1 1 calc R U . . .
H49E H 0.6741 0.3252 0.4227 0.179 Uiso 1 1 calc R U . . .
H49F H 0.7067 0.2678 0.4001 0.179 Uiso 1 1 calc R U . . .
C50B C 0.5862(4) 0.2232(4) 0.2724(2) 0.076(2) Uani 1 1 d D . . . .
H50C H 0.5996 0.1805 0.2766 0.091 Uiso 1 1 calc R U . . .
H50D H 0.6248 0.2464 0.2644 0.091 Uiso 1 1 calc R U . . .
C51B C 0.5419(3) 0.2246(4) 0.2351(2) 0.0652(18) Uani 1 1 d D . . . .
H51C H 0.5003 0.2080 0.2446 0.078 Uiso 1 1 calc R U . . .
H51D H 0.5348 0.2676 0.2272 0.078 Uiso 1 1 calc R U . . .
C52B C 0.5610(3) 0.1929(3) 0.1980(2) 0.0555(15) Uani 1 1 d . . . . .
C53B C 0.5417(4) 0.1675(5) 0.1222(3) 0.086(3) Uani 1 1 d . . . . .
H53D H 0.5102 0.1772 0.1000 0.129 Uiso 1 1 calc R U . . .
H53E H 0.5841 0.1807 0.1128 0.129 Uiso 1 1 calc R U . . .
H53F H 0.5422 0.1236 0.1271 0.129 Uiso 1 1 calc R U . . .
C54B C 0.4107(2) 0.3794(2) 0.34873(15) 0.0307(9) Uani 1 1 d . . . . .
H54C H 0.3840 0.3492 0.3639 0.037 Uiso 1 1 calc R U . . .
H54D H 0.4513 0.3835 0.3647 0.037 Uiso 1 1 calc R U . . .
C55B C 0.3771(2) 0.4391(2) 0.34843(13) 0.0274(9) Uani 1 1 d . . . . .
C56B C 0.3149(2) 0.4511(2) 0.34059(16) 0.0340(10) Uani 1 1 d . . . . .
H56B H 0.2825 0.4223 0.3346 0.041 Uiso 1 1 calc R U . . .
C57B C 0.3664(2) 0.5360(2) 0.35144(14) 0.0282(9) Uani 1 1 d . . . . .
H57B H 0.3756 0.5781 0.3540 0.034 Uiso 1 1 calc R U . . .
C58B C 0.2499(2) 0.5469(2) 0.32798(15) 0.0314(10) Uani 1 1 d . . . . .
C59B C 0.2567(2) 0.6146(2) 0.33809(17) 0.0370(11) Uani 1 1 d . . . . .
C60B C 0.2418(3) 0.6589(2) 0.3083(2) 0.0570(17) Uani 1 1 d . . . . .
H60B H 0.2296 0.6477 0.2801 0.068 Uiso 1 1 calc R U . . .
C61B C 0.2446(4) 0.7197(3) 0.3197(3) 0.074(2) Uani 1 1 d . . . . .
H61B H 0.2336 0.7498 0.2992 0.088 Uiso 1 1 calc R U . . .
C62B C 0.2629(3) 0.7373(3) 0.3601(3) 0.0640(19) Uani 1 1 d . . . . .
H62B H 0.2651 0.7791 0.3675 0.077 Uiso 1 1 calc R U . . .
C63B C 0.2781(3) 0.6929(3) 0.3901(2) 0.0485(14) Uani 1 1 d . . . . .
H63B H 0.2914 0.7041 0.4181 0.058 Uiso 1 1 calc R U . . .
C64B C 0.2739(2) 0.6332(2) 0.37919(17) 0.0384(11) Uani 1 1 d . . . . .
H64B H 0.2829 0.6033 0.4003 0.046 Uiso 1 1 calc R U . . .
C65B C 0.2452(2) 0.5314(2) 0.27993(15) 0.0307(9) Uani 1 1 d . . . . .
C66B C 0.2011(2) 0.4904(2) 0.26367(15) 0.0348(10) Uani 1 1 d . . . . .
H66B H 0.1695 0.4738 0.2821 0.042 Uiso 1 1 calc R U . . .
C67B C 0.2027(3) 0.4734(2) 0.22079(17) 0.0401(11) Uani 1 1 d . . . . .
H67B H 0.1714 0.4461 0.2101 0.048 Uiso 1 1 calc R U . . .
C68B C 0.2480(3) 0.4950(3) 0.19402(17) 0.0474(13) Uani 1 1 d . . . . .
H68B H 0.2488 0.4827 0.1648 0.057 Uiso 1 1 calc R U . . .
C69B C 0.2937(3) 0.5355(3) 0.20963(19) 0.0526(14) Uani 1 1 d . . . . .
H69B H 0.3259 0.5508 0.1911 0.063 Uiso 1 1 calc R U . . .
C70B C 0.2921(3) 0.5534(3) 0.25221(17) 0.0452(12) Uani 1 1 d . . . . .
H70B H 0.3232 0.5811 0.2627 0.054 Uiso 1 1 calc R U . . .
C71B C 0.1912(2) 0.5269(2) 0.35350(16) 0.0343(10) Uani 1 1 d . . . . .
C72B C 0.1945(3) 0.4955(2) 0.39171(16) 0.0391(11) Uani 1 1 d . . . . .
H72B H 0.2347 0.4827 0.4024 0.047 Uiso 1 1 calc R U . . .
C73B C 0.1392(3) 0.4825(3) 0.41474(19) 0.0482(13) Uani 1 1 d . . . . .
H73B H 0.1420 0.4615 0.4413 0.058 Uiso 1 1 calc R U . . .
C74B C 0.0805(3) 0.4999(3) 0.3993(2) 0.0530(15) Uani 1 1 d . . . . .
H74B H 0.0428 0.4898 0.4146 0.064 Uiso 1 1 calc R U . . .
C75B C 0.0768(3) 0.5321(3) 0.3613(2) 0.0546(15) Uani 1 1 d . . . . .
H75B H 0.0364 0.5444 0.3506 0.066 Uiso 1 1 calc R U . . .
C76B C 0.1312(3) 0.5465(3) 0.33911(19) 0.0469(13) Uani 1 1 d . . . . .
H76B H 0.1282 0.5700 0.3137 0.056 Uiso 1 1 calc R U . . .
N1S N 0.6048(5) 0.8180(4) 0.4539(3) 0.120(4) Uani 1 1 d . . . . .
C1S C 0.5859(4) 0.8085(4) 0.4210(3) 0.087(3) Uani 1 1 d . . . . .
C2S C 0.5597(4) 0.7967(6) 0.3785(3) 0.097(3) Uani 1 1 d . . . . .
H2S1 H 0.5201 0.7735 0.3813 0.146 Uiso 1 1 calc R U . . .
H2S2 H 0.5906 0.7734 0.3616 0.146 Uiso 1 1 calc R U . . .
H2S3 H 0.5509 0.8353 0.3641 0.146 Uiso 1 1 calc R U . . .
N2S N 0.0245(12) 0.7150(9) 0.3491(7) 0.149(10) Uani 0.5 1 d . . P . .
C3S C 0.0587(8) 0.7000(7) 0.3726(6) 0.073(5) Uani 0.5 1 d . . P . .
C4S C 0.0982(6) 0.6776(7) 0.4054(5) 0.071(5) Uani 0.5 1 d . . P . .
H4S1 H 0.0885 0.6987 0.4323 0.107 Uiso 0.5 1 calc R U P . .
H4S2 H 0.1430 0.6844 0.3978 0.107 Uiso 0.5 1 calc R U P . .
H4S3 H 0.0907 0.6340 0.4091 0.107 Uiso 0.5 1 calc R U P . .
N3S N 0.2889(6) 0.5889(9) 0.5773(4) 0.201(8) Uani 1 1 d . . . . .
C6S C 0.2343(4) 0.6062(5) 0.5040(3) 0.092(3) Uani 1 1 d . . . . .
H6S1 H 0.2637 0.5920 0.4818 0.139 Uiso 1 1 calc R U . . .
H6S2 H 0.2239 0.6490 0.4989 0.139 Uiso 1 1 calc R U . . .
H6S3 H 0.1951 0.5820 0.5031 0.139 Uiso 1 1 calc R U . . .
C5S C 0.2631(4) 0.6001(6) 0.5444(3) 0.104(4) Uani 1 1 d . . . . .
N4S N 0.5011(7) 0.2503(10) 0.4129(5) 0.106(6) Uani 0.5 1 d . . P B 1
C7S C 0.5014(7) 0.2740(8) 0.4452(5) 0.072(4) Uani 0.5 1 d . . P B 1
C8S C 0.4995(9) 0.3082(9) 0.4847(6) 0.087(5) Uani 0.5 1 d . . P B 1
H8S1 H 0.4986 0.3517 0.4782 0.130 Uiso 0.5 1 calc R U P B 1
H8S2 H 0.5375 0.2990 0.5018 0.130 Uiso 0.5 1 calc R U P B 1
H8S3 H 0.4612 0.2972 0.5010 0.130 Uiso 0.5 1 calc R U P B 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1A C6A 2.017(5) . ?
Fe1A C1A 2.032(4) . ?
Fe1A C2A 2.034(5) . ?
Fe1A C7A 2.040(5) . ?
Fe1A C10A 2.042(5) . ?
Fe1A C8A 2.047(5) . ?
Fe1A C5A 2.048(5) . ?
Fe1A C9A 2.049(5) . ?
Fe1A C3A 2.054(5) . ?
Fe1A C4A 2.070(5) . ?
O1A C11A 1.220(6) . ?
O2A C13A 1.236(5) . ?
O3A C15A 1.197(7) . ?
O4A C15A 1.324(7) . ?
O4A C16A 1.458(7) . ?
O5A C19A 1.190(9) . ?
O6A C19A 1.258(9) . ?
O6A C20A 1.439(8) . ?
O7A C44A 1.238(5) . ?
O10A C48A 1.332(6) . ?
O10A C49A 1.446(7) . ?
O11A C52A 1.194(7) . ?
O12A C52A 1.322(7) . ?
O12A C53A 1.449(7) . ?
N1A C11A 1.349(6) . ?
N1A C12A 1.452(5) . ?
N1A H1AA 0.8800 . ?
N2A C13A 1.333(6) . ?
N2A C14A 1.457(6) . ?
N2A H2AB 0.8800 . ?
N3A C24A 1.325(6) . ?
N3A C22A 1.378(6) . ?
N4A C24A 1.349(6) . ?
N4A C23A 1.389(6) . ?
N4A C25A 1.499(5) . ?
N5A C44A 1.346(6) . ?
N5A C45A 1.450(6) . ?
N5A H5AB 0.8800 . ?
N6A C46A 1.340(6) . ?
N6A C47A 1.444(6) . ?
N6A H6AA 0.8800 . ?
N7A C57A 1.309(6) . ?
N7A C55A 1.373(6) . ?
N8A C57A 1.358(6) . ?
N8A C56A 1.385(6) . ?
N8A C58A 1.492(6) . ?
C1A C2A 1.436(6) . ?
C1A C5A 1.438(7) . ?
C1A C11A 1.478(6) . ?
C2A C3A 1.419(8) . ?
C2A H2AA 1.0000 . ?
C3A C4A 1.426(8) . ?
C3A H3AA 1.0000 . ?
C4A C5A 1.418(7) . ?
C4A H4AA 1.0000 . ?
C5A H5AA 1.0000 . ?
C6A C10A 1.429(7) . ?
C6A C7A 1.432(7) . ?
C6A C44A 1.472(6) . ?
C7A C8A 1.415(7) . ?
C7A H7AA 1.0000 . ?
C8A C9A 1.413(8) . ?
C8A H8AA 1.0000 . ?
C9A C10A 1.423(7) . ?
C9A H9AA 1.0000 . ?
C10A H10A 1.0000 . ?
C12A C21A 1.532(6) . ?
C12A C13A 1.539(6) . ?
C12A H12A 1.0000 . ?
C14A C15A 1.509(7) . ?
C14A C17A 1.538(7) . ?
C14A H14A 1.0000 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A C18A 1.501(8) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C18A C19A 1.505(8) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C21A C22A 1.498(6) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C22A C23A 1.365(7) . ?
C23A H23A 0.9500 . ?
C24A H24A 0.9500 . ?
C25A C32A 1.541(6) . ?
C25A C38A 1.546(6) . ?
C25A C26A 1.558(6) . ?
C26A C31A 1.385(7) . ?
C26A C27A 1.400(6) . ?
C27A C28A 1.381(7) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.383(8) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.373(7) . ?
C29A H29A 0.9500 . ?
C30A C31A 1.390(7) . ?
C30A H30A 0.9500 . ?
C31A H31A 0.9500 . ?
C32A C37A 1.378(7) . ?
C32A C33A 1.397(7) . ?
C33A C34A 1.388(8) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.366(10) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.366(10) . ?
C35A H35A 0.9500 . ?
C36A C37A 1.397(8) . ?
C36A H36A 0.9500 . ?
C37A H37A 0.9500 . ?
C38A C39A 1.376(6) . ?
C38A C43A 1.403(7) . ?
C39A C40A 1.396(7) . ?
C39A H39A 0.9500 . ?
C40A C41A 1.391(7) . ?
C40A H40A 0.9500 . ?
C41A C42A 1.381(7) . ?
C41A H41A 0.9500 . ?
C42A C43A 1.378(6) . ?
C42A H42A 0.9500 . ?
C43A H43A 0.9500 . ?
C45A C54A 1.528(6) . ?
C45A C46A 1.532(6) . ?
C45A H45A 1.0000 . ?
C46A O8A 1.233(5) . ?
C47A C48A 1.519(7) . ?
C47A C50A 1.521(7) . ?
C47A H47A 1.0000 . ?
C48A O9A 1.191(6) . ?
C49A H49A 0.9800 . ?
C49A H49B 0.9800 . ?
C49A H49C 0.9800 . ?
C50A C51A 1.523(7) . ?
C50A H50A 0.9900 . ?
C50A H50B 0.9900 . ?
C51A C52A 1.501(7) . ?
C51A H51A 0.9900 . ?
C51A H51B 0.9900 . ?
C53A H53A 0.9800 . ?
C53A H53B 0.9800 . ?
C53A H53C 0.9800 . ?
C54A C55A 1.491(6) . ?
C54A H54A 0.9900 . ?
C54A H54B 0.9900 . ?
C55A C56A 1.361(6) . ?
C56A H56A 0.9500 . ?
C57A H57A 0.9500 . ?
C58A C59A 1.532(6) . ?
C58A C71A 1.535(7) . ?
C58A C65A 1.551(7) . ?
C59A C60A 1.383(7) . ?
C59A C64A 1.402(7) . ?
C60A C61A 1.390(8) . ?
C60A H60A 0.9500 . ?
C61A C62A 1.368(9) . ?
C61A H61A 0.9500 . ?
C62A C63A 1.397(8) . ?
C62A H62A 0.9500 . ?
C63A C64A 1.380(7) . ?
C63A H63A 0.9500 . ?
C64A H64A 0.9500 . ?
C65A C70A 1.392(8) . ?
C65A C66A 1.398(8) . ?
C66A C67A 1.389(8) . ?
C66A H66A 0.9500 . ?
C67A C68A 1.394(10) . ?
C67A H67A 0.9500 . ?
C68A C69A 1.389(11) . ?
C68A H68A 0.9500 . ?
C69A C70A 1.393(8) . ?
C69A H69A 0.9500 . ?
C70A H70A 0.9500 . ?
C71A C72A 1.375(7) . ?
C71A C76A 1.414(7) . ?
C72A C73A 1.400(8) . ?
C72A H72A 0.9500 . ?
C73A C74A 1.364(9) . ?
C73A H73A 0.9500 . ?
C74A C75A 1.373(9) . ?
C74A H74A 0.9500 . ?
C75A C76A 1.379(8) . ?
C75A H75A 0.9500 . ?
C76A H76A 0.9500 . ?
Fe1B C1B 2.024(5) . ?
Fe1B C2B 2.028(5) . ?
Fe1B C6B 2.036(5) . ?
Fe1B C7B 2.044(5) . ?
Fe1B C10B 2.046(5) . ?
Fe1B C3B 2.052(5) . ?
Fe1B C5B 2.053(5) . ?
Fe1B C4B 2.055(6) . ?
Fe1B C8B 2.060(6) . ?
Fe1B C9B 2.061(6) . ?
O1B C11B 1.238(6) . ?
O2B C13B 1.241(6) . ?
O5B C19B 1.190(7) . ?
O6B C19B 1.325(7) . ?
O6B C20B 1.458(8) . ?
O7B C44B 1.223(7) . ?
O8B C46B 1.227(6) . ?
O11B C52B 1.220(9) . ?
O12B C52B 1.313(9) . ?
O12B C53B 1.566(11) . ?
N1B C11B 1.359(6) . ?
N1B C12B 1.450(6) . ?
N1B H1BA 0.8800 . ?
N2B C13B 1.331(7) . ?
N2B C14B 1.450(7) . ?
N2B H2BB 0.8800 . ?
N3B C24B 1.319(6) . ?
N3B C22B 1.381(6) . ?
N4B C24B 1.362(6) . ?
N4B C23B 1.384(6) . ?
N4B C25B 1.484(6) . ?
N5B C44B 1.351(6) . ?
N5B C45B 1.440(6) . ?
N5B H5BB 0.8800 . ?
N6B C46B 1.342(7) . ?
N6B C47B 1.458(7) . ?
N6B H6BA 0.8800 . ?
N7B C57B 1.315(6) . ?
N7B C55B 1.386(6) . ?
N8B C57B 1.354(6) . ?
N8B C56B 1.388(6) . ?
N8B C58B 1.489(6) . ?
C1B C2B 1.427(7) . ?
C1B C5B 1.440(7) . ?
C1B C11B 1.463(7) . ?
C2B C3B 1.419(8) . ?
C2B H2BA 1.0000 . ?
C3B C4B 1.419(8) . ?
C3B H3BA 1.0000 . ?
C4B C5B 1.429(7) . ?
C4B H4BA 1.0000 . ?
C5B H5BA 1.0000 . ?
C6B C7B 1.412(8) . ?
C6B C10B 1.434(8) . ?
C6B C44B 1.499(8) . ?
C7B C8B 1.430(8) . ?
C7B H7BA 1.0000 . ?
C8B C9B 1.435(10) . ?
C8B H8BA 1.0000 . ?
C9B C10B 1.404(9) . ?
C9B H9BA 1.0000 . ?
C10B H10B 1.0000 . ?
C12B C13B 1.524(7) . ?
C12B C21B 1.544(6) . ?
C12B H12B 1.0000 . ?
C14B C15B 1.520(9) . ?
C14B C17B 1.526(8) . ?
C14B H14B 1.0000 . ?
C15B O3C 1.19(2) . ?
C15B O3B 1.250(12) . ?
C15B O4B 1.288(10) . ?
C15B O4C 1.339(18) . ?
O4B C16B 1.450(16) . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
O4C C16C 1.42(3) . ?
C16C H16G 0.9800 . ?
C16C H16H 0.9800 . ?
C16C H16I 0.9800 . ?
C17B C18B 1.529(7) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C18B C19B 1.504(8) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21B C22B 1.499(6) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C22B C23B 1.358(7) . ?
C23B H23B 0.9500 . ?
C24B H24B 0.9500 . ?
C25B C38B 1.538(7) . ?
C25B C26B 1.541(7) . ?
C25B C32B 1.543(7) . ?
C26B C31B 1.391(7) . ?
C26B C27B 1.396(7) . ?
C27B C28B 1.395(7) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.388(9) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.385(10) . ?
C29B H29B 0.9500 . ?
C30B C31B 1.380(9) . ?
C30B H30B 0.9500 . ?
C31B H31B 0.9500 . ?
C32B C37B 1.372(8) . ?
C32B C33B 1.394(8) . ?
C33B C34B 1.384(8) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.362(10) . ?
C34B H34B 0.9500 . ?
C35B C36B 1.351(11) . ?
C35B H35B 0.9500 . ?
C36B C37B 1.412(9) . ?
C36B H36B 0.9500 . ?
C37B H37B 0.9500 . ?
C38B C39B 1.378(7) . ?
C38B C43B 1.394(8) . ?
C39B C40B 1.387(10) . ?
C39B H39B 0.9500 . ?
C40B C41B 1.382(12) . ?
C40B H40B 0.9500 . ?
C41B C42B 1.343(10) . ?
C41B H41B 0.9500 . ?
C42B C43B 1.389(8) . ?
C42B H42B 0.9500 . ?
C43B H43B 0.9500 . ?
C45B C46B 1.532(7) . ?
C45B C54B 1.562(7) . ?
C45B H45B 1.0000 . ?
C47B C50B 1.456(10) . ?
C47B C48B 1.478(18) . ?
C47B H47B 1.0000 . ?
C48B O10B 1.285(12) . ?
C48B O9B 1.29(2) . ?
O10B C49B 1.696(14) . ?
C49B H49D 0.9800 . ?
C49B H49E 0.9800 . ?
C49B H49F 0.9800 . ?
C50B C51B 1.488(6) . ?
C50B H50C 0.9900 . ?
C50B H50D 0.9900 . ?
C51B C52B 1.411(9) . ?
C51B H51C 0.9900 . ?
C51B H51D 0.9900 . ?
C53B H53D 0.9800 . ?
C53B H53E 0.9800 . ?
C53B H53F 0.9800 . ?
C54B C55B 1.493(6) . ?
C54B H54C 0.9900 . ?
C54B H54D 0.9900 . ?
C55B C56B 1.352(7) . ?
C56B H56B 0.9500 . ?
C57B H57B 0.9500 . ?
C58B C71B 1.531(7) . ?
C58B C59B 1.532(6) . ?
C58B C65B 1.540(6) . ?
C59B C60B 1.384(8) . ?
C59B C64B 1.393(7) . ?
C60B C61B 1.389(8) . ?
C60B H60B 0.9500 . ?
C61B C62B 1.374(10) . ?
C61B H61B 0.9500 . ?
C62B C63B 1.392(10) . ?
C62B H62B 0.9500 . ?
C63B C64B 1.363(8) . ?
C63B H63B 0.9500 . ?
C64B H64B 0.9500 . ?
C65B C66B 1.388(7) . ?
C65B C70B 1.397(8) . ?
C66B C67B 1.390(7) . ?
C66B H66B 0.9500 . ?
C67B C68B 1.352(8) . ?
C67B H67B 0.9500 . ?
C68B C69B 1.399(9) . ?
C68B H68B 0.9500 . ?
C69B C70B 1.386(8) . ?
C69B H69B 0.9500 . ?
C70B H70B 0.9500 . ?
C71B C72B 1.381(7) . ?
C71B C76B 1.403(7) . ?
C72B C73B 1.394(8) . ?
C72B H72B 0.9500 . ?
C73B C74B 1.376(9) . ?
C73B H73B 0.9500 . ?
C74B C75B 1.384(10) . ?
C74B H74B 0.9500 . ?
C75B C76B 1.371(9) . ?
C75B H75B 0.9500 . ?
C76B H76B 0.9500 . ?
N1S C1S 1.121(12) . ?
C1S C2S 1.456(13) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
N2S C3S 1.08(2) . ?
C3S C4S 1.41(3) . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 0.9800 . ?
N3S C5S 1.188(17) . ?
C6S C5S 1.404(15) . ?
C6S H6S1 0.9800 . ?
C6S H6S2 0.9800 . ?
C6S H6S3 0.9800 . ?
N4S C7S 1.13(2) . ?
C7S C8S 1.45(3) . ?
C8S H8S1 0.9800 . ?
C8S H8S2 0.9800 . ?
C8S H8S3 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6A Fe1A C1A 123.88(18) . . ?
C6A Fe1A C2A 161.5(2) . . ?
C1A Fe1A C2A 41.35(18) . . ?
C6A Fe1A C7A 41.33(18) . . ?
C1A Fe1A C7A 106.55(19) . . ?
C2A Fe1A C7A 124.1(2) . . ?
C6A Fe1A C10A 41.22(19) . . ?
C1A Fe1A C10A 161.64(19) . . ?
C2A Fe1A C10A 155.8(2) . . ?
C7A Fe1A C10A 69.1(2) . . ?
C6A Fe1A C8A 68.8(2) . . ?
C1A Fe1A C8A 120.5(2) . . ?
C2A Fe1A C8A 107.3(2) . . ?
C7A Fe1A C8A 40.5(2) . . ?
C10A Fe1A C8A 68.5(2) . . ?
C6A Fe1A C5A 106.95(18) . . ?
C1A Fe1A C5A 41.27(19) . . ?
C2A Fe1A C5A 69.06(19) . . ?
C7A Fe1A C5A 121.03(18) . . ?
C10A Fe1A C5A 124.52(19) . . ?
C8A Fe1A C5A 156.4(2) . . ?
C6A Fe1A C9A 68.8(2) . . ?
C1A Fe1A C9A 155.9(2) . . ?
C2A Fe1A C9A 120.6(2) . . ?
C7A Fe1A C9A 68.3(2) . . ?
C10A Fe1A C9A 40.7(2) . . ?
C8A Fe1A C9A 40.3(2) . . ?
C5A Fe1A C9A 161.7(2) . . ?
C6A Fe1A C3A 156.2(2) . . ?
C1A Fe1A C3A 68.81(19) . . ?
C2A Fe1A C3A 40.6(2) . . ?
C7A Fe1A C3A 161.3(2) . . ?
C10A Fe1A C3A 121.0(2) . . ?
C8A Fe1A C3A 125.0(2) . . ?
C5A Fe1A C3A 68.21(19) . . ?
C9A Fe1A C3A 108.1(2) . . ?
C6A Fe1A C4A 120.86(19) . . ?
C1A Fe1A C4A 68.71(19) . . ?
C2A Fe1A C4A 68.5(2) . . ?
C7A Fe1A C4A 156.45(19) . . ?
C10A Fe1A C4A 107.7(2) . . ?
C8A Fe1A C4A 161.9(2) . . ?
C5A Fe1A C4A 40.28(19) . . ?
C9A Fe1A C4A 125.4(2) . . ?
C3A Fe1A C4A 40.5(2) . . ?
C15A O4A C16A 114.0(5) . . ?
C19A O6A C20A 119.1(6) . . ?
C48A O10A C49A 116.8(4) . . ?
C52A O12A C53A 116.0(5) . . ?
C11A N1A C12A 120.1(4) . . ?
C11A N1A H1AA 120.0 . . ?
C12A N1A H1AA 120.0 . . ?
C13A N2A C14A 122.1(4) . . ?
C13A N2A H2AB 118.9 . . ?
C14A N2A H2AB 118.9 . . ?
C24A N3A C22A 104.9(4) . . ?
C24A N4A C23A 106.0(4) . . ?
C24A N4A C25A 127.2(3) . . ?
C23A N4A C25A 125.8(3) . . ?
C44A N5A C45A 120.0(4) . . ?
C44A N5A H5AB 120.0 . . ?
C45A N5A H5AB 120.0 . . ?
C46A N6A C47A 120.7(4) . . ?
C46A N6A H6AA 119.7 . . ?
C47A N6A H6AA 119.7 . . ?
C57A N7A C55A 106.1(4) . . ?
C57A N8A C56A 106.1(4) . . ?
C57A N8A C58A 128.9(4) . . ?
C56A N8A C58A 125.0(4) . . ?
C2A C1A C5A 107.2(4) . . ?
C2A C1A C11A 124.0(4) . . ?
C5A C1A C11A 128.7(4) . . ?
C2A C1A Fe1A 69.4(3) . . ?
C5A C1A Fe1A 69.9(3) . . ?
C11A C1A Fe1A 123.1(3) . . ?
C3A C2A C1A 108.0(4) . . ?
C3A C2A Fe1A 70.4(3) . . ?
C1A C2A Fe1A 69.3(3) . . ?
C3A C2A H2AA 126.0 . . ?
C1A C2A H2AA 126.0 . . ?
Fe1A C2A H2AA 126.0 . . ?
C2A C3A C4A 108.5(4) . . ?
C2A C3A Fe1A 68.9(3) . . ?
C4A C3A Fe1A 70.4(3) . . ?
C2A C3A H3AA 125.7 . . ?
C4A C3A H3AA 125.7 . . ?
Fe1A C3A H3AA 125.7 . . ?
C5A C4A C3A 107.9(4) . . ?
C5A C4A Fe1A 69.0(3) . . ?
C3A C4A Fe1A 69.1(3) . . ?
C5A C4A H4AA 126.0 . . ?
C3A C4A H4AA 126.0 . . ?
Fe1A C4A H4AA 126.0 . . ?
C4A C5A C1A 108.3(4) . . ?
C4A C5A Fe1A 70.7(3) . . ?
C1A C5A Fe1A 68.8(3) . . ?
C4A C5A H5AA 125.8 . . ?
C1A C5A H5AA 125.8 . . ?
Fe1A C5A H5AA 125.8 . . ?
C10A C6A C7A 108.0(4) . . ?
C10A C6A C44A 123.3(4) . . ?
C7A C6A C44A 128.3(4) . . ?
C10A C6A Fe1A 70.3(3) . . ?
C7A C6A Fe1A 70.2(3) . . ?
C44A C6A Fe1A 119.5(3) . . ?
C8A C7A C6A 107.5(4) . . ?
C8A C7A Fe1A 70.0(3) . . ?
C6A C7A Fe1A 68.5(3) . . ?
C8A C7A H7AA 126.2 . . ?
C6A C7A H7AA 126.2 . . ?
Fe1A C7A H7AA 126.2 . . ?
C9A C8A C7A 108.6(4) . . ?
C9A C8A Fe1A 69.9(3) . . ?
C7A C8A Fe1A 69.5(3) . . ?
C9A C8A H8AA 125.7 . . ?
C7A C8A H8AA 125.7 . . ?
Fe1A C8A H8AA 125.7 . . ?
C8A C9A C10A 108.4(4) . . ?
C8A C9A Fe1A 69.7(3) . . ?
C10A C9A Fe1A 69.4(3) . . ?
C8A C9A H9AA 125.8 . . ?
C10A C9A H9AA 125.8 . . ?
Fe1A C9A H9AA 125.8 . . ?
C9A C10A C6A 107.4(4) . . ?
C9A C10A Fe1A 69.9(3) . . ?
C6A C10A Fe1A 68.5(3) . . ?
C9A C10A H10A 126.3 . . ?
C6A C10A H10A 126.3 . . ?
Fe1A C10A H10A 126.3 . . ?
O1A C11A N1A 122.7(4) . . ?
O1A C11A C1A 121.1(4) . . ?
N1A C11A C1A 116.2(4) . . ?
N1A C12A C21A 110.4(4) . . ?
N1A C12A C13A 109.1(3) . . ?
C21A C12A C13A 110.8(4) . . ?
N1A C12A H12A 108.8 . . ?
C21A C12A H12A 108.8 . . ?
C13A C12A H12A 108.8 . . ?
O2A C13A N2A 123.2(4) . . ?
O2A C13A C12A 121.4(4) . . ?
N2A C13A C12A 115.3(4) . . ?
N2A C14A C15A 111.6(4) . . ?
N2A C14A C17A 111.6(4) . . ?
C15A C14A C17A 108.1(4) . . ?
N2A C14A H14A 108.5 . . ?
C15A C14A H14A 108.5 . . ?
C17A C14A H14A 108.5 . . ?
O3A C15A O4A 124.3(5) . . ?
O3A C15A C14A 124.8(5) . . ?
O4A C15A C14A 110.9(4) . . ?
O4A C16A H16A 109.5 . . ?
O4A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
O4A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C18A C17A C14A 113.8(4) . . ?
C18A C17A H17A 108.8 . . ?
C14A C17A H17A 108.8 . . ?
C18A C17A H17B 108.8 . . ?
C14A C17A H17B 108.8 . . ?
H17A C17A H17B 107.7 . . ?
C17A C18A C19A 112.1(5) . . ?
C17A C18A H18A 109.2 . . ?
C19A C18A H18A 109.2 . . ?
C17A C18A H18B 109.2 . . ?
C19A C18A H18B 109.2 . . ?
H18A C18A H18B 107.9 . . ?
O5A C19A O6A 121.8(7) . . ?
O5A C19A C18A 124.0(7) . . ?
O6A C19A C18A 114.2(5) . . ?
O6A C20A H20A 109.5 . . ?
O6A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
O6A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C22A C21A C12A 113.1(4) . . ?
C22A C21A H21A 109.0 . . ?
C12A C21A H21A 109.0 . . ?
C22A C21A H21B 109.0 . . ?
C12A C21A H21B 109.0 . . ?
H21A C21A H21B 107.8 . . ?
C23A C22A N3A 110.1(4) . . ?
C23A C22A C21A 127.8(4) . . ?
N3A C22A C21A 122.0(4) . . ?
C22A C23A N4A 106.2(4) . . ?
C22A C23A H23A 126.9 . . ?
N4A C23A H23A 126.9 . . ?
N3A C24A N4A 112.8(4) . . ?
N3A C24A H24A 123.6 . . ?
N4A C24A H24A 123.6 . . ?
N4A C25A C32A 108.7(3) . . ?
N4A C25A C38A 106.8(3) . . ?
C32A C25A C38A 109.8(3) . . ?
N4A C25A C26A 109.0(3) . . ?
C32A C25A C26A 110.0(3) . . ?
C38A C25A C26A 112.4(3) . . ?
C31A C26A C27A 117.8(4) . . ?
C31A C26A C25A 122.7(4) . . ?
C27A C26A C25A 119.5(4) . . ?
C28A C27A C26A 120.9(4) . . ?
C28A C27A H27A 119.5 . . ?
C26A C27A H27A 119.5 . . ?
C27A C28A C29A 120.5(4) . . ?
C27A C28A H28A 119.7 . . ?
C29A C28A H28A 119.7 . . ?
C30A C29A C28A 119.1(5) . . ?
C30A C29A H29A 120.4 . . ?
C28A C29A H29A 120.4 . . ?
C29A C30A C31A 120.7(5) . . ?
C29A C30A H30A 119.7 . . ?
C31A C30A H30A 119.7 . . ?
C26A C31A C30A 121.0(4) . . ?
C26A C31A H31A 119.5 . . ?
C30A C31A H31A 119.5 . . ?
C37A C32A C33A 118.3(5) . . ?
C37A C32A C25A 121.9(4) . . ?
C33A C32A C25A 119.6(4) . . ?
C34A C33A C32A 120.5(5) . . ?
C34A C33A H33A 119.8 . . ?
C32A C33A H33A 119.8 . . ?
C35A C34A C33A 120.4(6) . . ?
C35A C34A H34A 119.8 . . ?
C33A C34A H34A 119.8 . . ?
C34A C35A C36A 119.8(5) . . ?
C34A C35A H35A 120.1 . . ?
C36A C35A H35A 120.1 . . ?
C35A C36A C37A 120.5(6) . . ?
C35A C36A H36A 119.8 . . ?
C37A C36A H36A 119.8 . . ?
C32A C37A C36A 120.5(5) . . ?
C32A C37A H37A 119.8 . . ?
C36A C37A H37A 119.8 . . ?
C39A C38A C43A 118.1(4) . . ?
C39A C38A C25A 122.1(4) . . ?
C43A C38A C25A 119.8(4) . . ?
C38A C39A C40A 121.6(4) . . ?
C38A C39A H39A 119.2 . . ?
C40A C39A H39A 119.2 . . ?
C41A C40A C39A 119.3(4) . . ?
C41A C40A H40A 120.4 . . ?
C39A C40A H40A 120.4 . . ?
C42A C41A C40A 119.7(4) . . ?
C42A C41A H41A 120.1 . . ?
C40A C41A H41A 120.1 . . ?
C43A C42A C41A 120.4(4) . . ?
C43A C42A H42A 119.8 . . ?
C41A C42A H42A 119.8 . . ?
C42A C43A C38A 120.9(4) . . ?
C42A C43A H43A 119.5 . . ?
C38A C43A H43A 119.5 . . ?
O7A C44A N5A 121.7(4) . . ?
O7A C44A C6A 120.8(4) . . ?
N5A C44A C6A 117.5(4) . . ?
N5A C45A C54A 110.2(3) . . ?
N5A C45A C46A 109.8(3) . . ?
C54A C45A C46A 109.7(3) . . ?
N5A C45A H45A 109.0 . . ?
C54A C45A H45A 109.0 . . ?
C46A C45A H45A 109.0 . . ?
O8A C46A N6A 123.8(4) . . ?
O8A C46A C45A 121.3(4) . . ?
N6A C46A C45A 114.9(4) . . ?
N6A C47A C48A 111.2(4) . . ?
N6A C47A C50A 110.6(4) . . ?
C48A C47A C50A 110.5(4) . . ?
N6A C47A H47A 108.2 . . ?
C48A C47A H47A 108.2 . . ?
C50A C47A H47A 108.2 . . ?
O9A C48A O10A 124.8(5) . . ?
O9A C48A C47A 125.8(4) . . ?
O10A C48A C47A 109.2(4) . . ?
O10A C49A H49A 109.5 . . ?
O10A C49A H49B 109.5 . . ?
H49A C49A H49B 109.5 . . ?
O10A C49A H49C 109.5 . . ?
H49A C49A H49C 109.5 . . ?
H49B C49A H49C 109.5 . . ?
C47A C50A C51A 111.1(4) . . ?
C47A C50A H50A 109.4 . . ?
C51A C50A H50A 109.4 . . ?
C47A C50A H50B 109.4 . . ?
C51A C50A H50B 109.4 . . ?
H50A C50A H50B 108.0 . . ?
C52A C51A C50A 114.9(4) . . ?
C52A C51A H51A 108.5 . . ?
C50A C51A H51A 108.5 . . ?
C52A C51A H51B 108.5 . . ?
C50A C51A H51B 108.5 . . ?
H51A C51A H51B 107.5 . . ?
O11A C52A O12A 123.2(5) . . ?
O11A C52A C51A 124.1(5) . . ?
O12A C52A C51A 112.7(4) . . ?
O12A C53A H53A 109.5 . . ?
O12A C53A H53B 109.5 . . ?
H53A C53A H53B 109.5 . . ?
O12A C53A H53C 109.5 . . ?
H53A C53A H53C 109.5 . . ?
H53B C53A H53C 109.5 . . ?
C55A C54A C45A 111.1(4) . . ?
C55A C54A H54A 109.4 . . ?
C45A C54A H54A 109.4 . . ?
C55A C54A H54B 109.4 . . ?
C45A C54A H54B 109.4 . . ?
H54A C54A H54B 108.0 . . ?
C56A C55A N7A 109.7(4) . . ?
C56A C55A C54A 129.2(4) . . ?
N7A C55A C54A 120.9(4) . . ?
C55A C56A N8A 106.2(4) . . ?
C55A C56A H56A 126.9 . . ?
N8A C56A H56A 126.9 . . ?
N7A C57A N8A 111.9(4) . . ?
N7A C57A H57A 124.1 . . ?
N8A C57A H57A 124.1 . . ?
N8A C58A C59A 107.7(4) . . ?
N8A C58A C71A 110.4(4) . . ?
C59A C58A C71A 110.3(4) . . ?
N8A C58A C65A 106.0(4) . . ?
C59A C58A C65A 112.2(4) . . ?
C71A C58A C65A 110.2(4) . . ?
C60A C59A C64A 118.0(4) . . ?
C60A C59A C58A 123.0(4) . . ?
C64A C59A C58A 118.9(4) . . ?
C59A C60A C61A 121.1(5) . . ?
C59A C60A H60A 119.5 . . ?
C61A C60A H60A 119.5 . . ?
C62A C61A C60A 120.3(5) . . ?
C62A C61A H61A 119.8 . . ?
C60A C61A H61A 119.8 . . ?
C61A C62A C63A 119.8(5) . . ?
C61A C62A H62A 120.1 . . ?
C63A C62A H62A 120.1 . . ?
C64A C63A C62A 119.6(5) . . ?
C64A C63A H63A 120.2 . . ?
C62A C63A H63A 120.2 . . ?
C63A C64A C59A 121.1(5) . . ?
C63A C64A H64A 119.4 . . ?
C59A C64A H64A 119.4 . . ?
C70A C65A C66A 118.7(5) . . ?
C70A C65A C58A 122.2(5) . . ?
C66A C65A C58A 119.1(5) . . ?
C67A C66A C65A 121.2(6) . . ?
C67A C66A H66A 119.4 . . ?
C65A C66A H66A 119.4 . . ?
C66A C67A C68A 119.7(6) . . ?
C66A C67A H67A 120.2 . . ?
C68A C67A H67A 120.2 . . ?
C69A C68A C67A 119.4(5) . . ?
C69A C68A H68A 120.3 . . ?
C67A C68A H68A 120.3 . . ?
C68A C69A C70A 120.7(6) . . ?
C68A C69A H69A 119.6 . . ?
C70A C69A H69A 119.6 . . ?
C65A C70A C69A 120.3(6) . . ?
C65A C70A H70A 119.9 . . ?
C69A C70A H70A 119.9 . . ?
C72A C71A C76A 117.3(5) . . ?
C72A C71A C58A 123.4(4) . . ?
C76A C71A C58A 119.1(4) . . ?
C71A C72A C73A 121.0(5) . . ?
C71A C72A H72A 119.5 . . ?
C73A C72A H72A 119.5 . . ?
C74A C73A C72A 120.9(5) . . ?
C74A C73A H73A 119.6 . . ?
C72A C73A H73A 119.6 . . ?
C73A C74A C75A 119.2(5) . . ?
C73A C74A H74A 120.4 . . ?
C75A C74A H74A 120.4 . . ?
C74A C75A C76A 120.8(6) . . ?
C74A C75A H75A 119.6 . . ?
C76A C75A H75A 119.6 . . ?
C75A C76A C71A 120.8(5) . . ?
C75A C76A H76A 119.6 . . ?
C71A C76A H76A 119.6 . . ?
C1B Fe1B C2B 41.25(19) . . ?
C1B Fe1B C6B 122.77(19) . . ?
C2B Fe1B C6B 159.0(2) . . ?
C1B Fe1B C7B 105.1(2) . . ?
C2B Fe1B C7B 121.9(2) . . ?
C6B Fe1B C7B 40.5(2) . . ?
C1B Fe1B C10B 161.3(2) . . ?
C2B Fe1B C10B 157.1(2) . . ?
C6B Fe1B C10B 41.1(2) . . ?
C7B Fe1B C10B 68.4(2) . . ?
C1B Fe1B C3B 68.8(2) . . ?
C2B Fe1B C3B 40.7(2) . . ?
C6B Fe1B C3B 159.2(2) . . ?
C7B Fe1B C3B 159.3(2) . . ?
C10B Fe1B C3B 123.3(2) . . ?
C1B Fe1B C5B 41.4(2) . . ?
C2B Fe1B C5B 69.4(2) . . ?
C6B Fe1B C5B 107.5(2) . . ?
C7B Fe1B C5B 120.6(2) . . ?
C10B Fe1B C5B 125.5(2) . . ?
C3B Fe1B C5B 68.8(2) . . ?
C1B Fe1B C4B 68.6(2) . . ?
C2B Fe1B C4B 68.4(2) . . ?
C6B Fe1B C4B 123.6(2) . . ?
C7B Fe1B C4B 157.6(2) . . ?
C10B Fe1B C4B 110.3(2) . . ?
C3B Fe1B C4B 40.4(2) . . ?
C5B Fe1B C4B 40.7(2) . . ?
C1B Fe1B C8B 119.3(2) . . ?
C2B Fe1B C8B 105.5(2) . . ?
C6B Fe1B C8B 68.4(2) . . ?
C7B Fe1B C8B 40.8(2) . . ?
C10B Fe1B C8B 68.0(3) . . ?
C3B Fe1B C8B 123.5(2) . . ?
C5B Fe1B C8B 155.8(2) . . ?
C4B Fe1B C8B 161.1(2) . . ?
C1B Fe1B C9B 155.8(2) . . ?
C2B Fe1B C9B 120.9(2) . . ?
C6B Fe1B C9B 68.4(2) . . ?
C7B Fe1B C9B 68.5(2) . . ?
C10B Fe1B C9B 40.0(3) . . ?
C3B Fe1B C9B 108.4(2) . . ?
C5B Fe1B C9B 161.9(3) . . ?
C4B Fe1B C9B 125.8(3) . . ?
C8B Fe1B C9B 40.8(3) . . ?
C19B O6B C20B 115.1(5) . . ?
C52B O12B C53B 117.5(6) . . ?
C11B N1B C12B 118.9(4) . . ?
C11B N1B H1BA 120.6 . . ?
C12B N1B H1BA 120.6 . . ?
C13B N2B C14B 122.9(4) . . ?
C13B N2B H2BB 118.6 . . ?
C14B N2B H2BB 118.6 . . ?
C24B N3B C22B 105.8(4) . . ?
C24B N4B C23B 105.7(4) . . ?
C24B N4B C25B 129.2(4) . . ?
C23B N4B C25B 125.1(4) . . ?
C44B N5B C45B 121.7(4) . . ?
C44B N5B H5BB 119.2 . . ?
C45B N5B H5BB 119.2 . . ?
C46B N6B C47B 120.9(4) . . ?
C46B N6B H6BA 119.6 . . ?
C47B N6B H6BA 119.6 . . ?
C57B N7B C55B 105.5(4) . . ?
C57B N8B C56B 105.8(4) . . ?
C57B N8B C58B 128.4(4) . . ?
C56B N8B C58B 124.2(4) . . ?
C2B C1B C5B 108.3(4) . . ?
C2B C1B C11B 123.3(4) . . ?
C5B C1B C11B 128.2(4) . . ?
C2B C1B Fe1B 69.5(3) . . ?
C5B C1B Fe1B 70.4(3) . . ?
C11B C1B Fe1B 121.7(3) . . ?
C3B C2B C1B 108.1(5) . . ?
C3B C2B Fe1B 70.5(3) . . ?
C1B C2B Fe1B 69.2(3) . . ?
C3B C2B H2BA 126.0 . . ?
C1B C2B H2BA 126.0 . . ?
Fe1B C2B H2BA 126.0 . . ?
C4B C3B C2B 108.0(5) . . ?
C4B C3B Fe1B 69.9(3) . . ?
C2B C3B Fe1B 68.8(3) . . ?
C4B C3B H3BA 126.0 . . ?
C2B C3B H3BA 126.0 . . ?
Fe1B C3B H3BA 126.0 . . ?
C3B C4B C5B 109.1(5) . . ?
C3B C4B Fe1B 69.7(3) . . ?
C5B C4B Fe1B 69.6(3) . . ?
C3B C4B H4BA 125.5 . . ?
C5B C4B H4BA 125.4 . . ?
Fe1B C4B H4BA 125.5 . . ?
C4B C5B C1B 106.6(5) . . ?
C4B C5B Fe1B 69.7(3) . . ?
C1B C5B Fe1B 68.2(3) . . ?
C4B C5B H5BA 126.7 . . ?
C1B C5B H5BA 126.7 . . ?
Fe1B C5B H5BA 126.7 . . ?
C7B C6B C10B 107.8(5) . . ?
C7B C6B C44B 128.4(5) . . ?
C10B C6B C44B 123.7(5) . . ?
C7B C6B Fe1B 70.0(3) . . ?
C10B C6B Fe1B 69.8(3) . . ?
C44B C6B Fe1B 122.7(4) . . ?
C6B C7B C8B 108.2(5) . . ?
C6B C7B Fe1B 69.5(3) . . ?
C8B C7B Fe1B 70.2(3) . . ?
C6B C7B H7BA 125.9 . . ?
C8B C7B H7BA 125.9 . . ?
Fe1B C7B H7BA 125.9 . . ?
C7B C8B C9B 107.5(5) . . ?
C7B C8B Fe1B 69.0(3) . . ?
C9B C8B Fe1B 69.7(3) . . ?
C7B C8B H8BA 126.2 . . ?
C9B C8B H8BA 126.2 . . ?
Fe1B C8B H8BA 126.2 . . ?
C10B C9B C8B 108.0(5) . . ?
C10B C9B Fe1B 69.4(3) . . ?
C8B C9B Fe1B 69.6(3) . . ?
C10B C9B H9BA 126.0 . . ?
C8B C9B H9BA 126.0 . . ?
Fe1B C9B H9BA 126.0 . . ?
C9B C10B C6B 108.5(6) . . ?
C9B C10B Fe1B 70.6(3) . . ?
C6B C10B Fe1B 69.1(3) . . ?
C9B C10B H10B 125.8 . . ?
C6B C10B H10B 125.8 . . ?
Fe1B C10B H10B 125.8 . . ?
O1B C11B N1B 120.8(4) . . ?
O1B C11B C1B 122.5(4) . . ?
N1B C11B C1B 116.7(4) . . ?
N1B C12B C13B 110.7(4) . . ?
N1B C12B C21B 109.3(4) . . ?
C13B C12B C21B 111.2(4) . . ?
N1B C12B H12B 108.5 . . ?
C13B C12B H12B 108.5 . . ?
C21B C12B H12B 108.5 . . ?
O2B C13B N2B 125.0(5) . . ?
O2B C13B C12B 120.8(4) . . ?
N2B C13B C12B 114.2(4) . . ?
N2B C14B C15B 109.6(4) . . ?
N2B C14B C17B 113.2(4) . . ?
C15B C14B C17B 108.9(5) . . ?
N2B C14B H14B 108.4 . . ?
C15B C14B H14B 108.4 . . ?
C17B C14B H14B 108.4 . . ?
O3B C15B O4B 119.4(8) . . ?
O3C C15B O4C 122.4(14) . . ?
O3C C15B C14B 123.0(12) . . ?
O3B C15B C14B 124.8(7) . . ?
O4B C15B C14B 114.1(6) . . ?
O4C C15B C14B 114.5(9) . . ?
C15B O4B C16B 120.4(9) . . ?
O4B C16B H16D 109.5 . . ?
O4B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
O4B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C15B O4C C16C 121.3(17) . . ?
O4C C16C H16G 109.5 . . ?
O4C C16C H16H 109.5 . . ?
H16G C16C H16H 109.5 . . ?
O4C C16C H16I 109.5 . . ?
H16G C16C H16I 109.5 . . ?
H16H C16C H16I 109.5 . . ?
C14B C17B C18B 111.6(4) . . ?
C14B C17B H17C 109.3 . . ?
C18B C17B H17C 109.3 . . ?
C14B C17B H17D 109.3 . . ?
C18B C17B H17D 109.3 . . ?
H17C C17B H17D 108.0 . . ?
C19B C18B C17B 111.5(5) . . ?
C19B C18B H18C 109.3 . . ?
C17B C18B H18C 109.3 . . ?
C19B C18B H18D 109.3 . . ?
C17B C18B H18D 109.3 . . ?
H18C C18B H18D 108.0 . . ?
O5B C19B O6B 122.8(5) . . ?
O5B C19B C18B 125.9(5) . . ?
O6B C19B C18B 111.2(5) . . ?
O6B C20B H20D 109.5 . . ?
O6B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
O6B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C22B C21B C12B 109.9(4) . . ?
C22B C21B H21C 109.7 . . ?
C12B C21B H21C 109.7 . . ?
C22B C21B H21D 109.7 . . ?
C12B C21B H21D 109.7 . . ?
H21C C21B H21D 108.2 . . ?
C23B C22B N3B 109.3(4) . . ?
C23B C22B C21B 130.6(4) . . ?
N3B C22B C21B 119.6(4) . . ?
C22B C23B N4B 107.2(4) . . ?
C22B C23B H23B 126.4 . . ?
N4B C23B H23B 126.4 . . ?
N3B C24B N4B 112.1(4) . . ?
N3B C24B H24B 124.0 . . ?
N4B C24B H24B 124.0 . . ?
N4B C25B C38B 106.0(4) . . ?
N4B C25B C26B 109.8(3) . . ?
C38B C25B C26B 111.2(4) . . ?
N4B C25B C32B 110.2(4) . . ?
C38B C25B C32B 112.5(4) . . ?
C26B C25B C32B 107.1(4) . . ?
C31B C26B C27B 118.2(5) . . ?
C31B C26B C25B 122.8(5) . . ?
C27B C26B C25B 118.9(4) . . ?
C28B C27B C26B 121.2(5) . . ?
C28B C27B H27B 119.4 . . ?
C26B C27B H27B 119.4 . . ?
C29B C28B C27B 119.5(6) . . ?
C29B C28B H28B 120.2 . . ?
C27B C28B H28B 120.2 . . ?
C30B C29B C28B 119.3(5) . . ?
C30B C29B H29B 120.4 . . ?
C28B C29B H29B 120.4 . . ?
C31B C30B C29B 121.1(5) . . ?
C31B C30B H30B 119.4 . . ?
C29B C30B H30B 119.4 . . ?
C30B C31B C26B 120.5(6) . . ?
C30B C31B H31B 119.7 . . ?
C26B C31B H31B 119.7 . . ?
C37B C32B C33B 117.7(5) . . ?
C37B C32B C25B 123.2(5) . . ?
C33B C32B C25B 119.1(5) . . ?
C34B C33B C32B 121.1(6) . . ?
C34B C33B H33B 119.4 . . ?
C32B C33B H33B 119.4 . . ?
C35B C34B C33B 120.3(6) . . ?
C35B C34B H34B 119.9 . . ?
C33B C34B H34B 119.9 . . ?
C36B C35B C34B 120.0(6) . . ?
C36B C35B H35B 120.0 . . ?
C34B C35B H35B 120.0 . . ?
C35B C36B C37B 120.4(7) . . ?
C35B C36B H36B 119.8 . . ?
C37B C36B H36B 119.8 . . ?
C32B C37B C36B 120.4(6) . . ?
C32B C37B H37B 119.8 . . ?
C36B C37B H37B 119.8 . . ?
C39B C38B C43B 117.7(5) . . ?
C39B C38B C25B 123.5(5) . . ?
C43B C38B C25B 118.7(4) . . ?
C38B C39B C40B 120.4(6) . . ?
C38B C39B H39B 119.8 . . ?
C40B C39B H39B 119.8 . . ?
C41B C40B C39B 121.0(6) . . ?
C41B C40B H40B 119.5 . . ?
C39B C40B H40B 119.5 . . ?
C42B C41B C40B 118.9(6) . . ?
C42B C41B H41B 120.6 . . ?
C40B C41B H41B 120.6 . . ?
C41B C42B C43B 121.2(6) . . ?
C41B C42B H42B 119.4 . . ?
C43B C42B H42B 119.4 . . ?
C42B C43B C38B 120.7(5) . . ?
C42B C43B H43B 119.6 . . ?
C38B C43B H43B 119.6 . . ?
O7B C44B N5B 122.3(5) . . ?
O7B C44B C6B 122.1(5) . . ?
N5B C44B C6B 115.7(4) . . ?
N5B C45B C46B 110.0(4) . . ?
N5B C45B C54B 108.9(4) . . ?
C46B C45B C54B 108.1(4) . . ?
N5B C45B H45B 109.9 . . ?
C46B C45B H45B 109.9 . . ?
C54B C45B H45B 109.9 . . ?
O8B C46B N6B 123.1(5) . . ?
O8B C46B C45B 121.7(4) . . ?
N6B C46B C45B 115.2(4) . . ?
C50B C47B N6B 114.7(5) . . ?
C50B C47B C48B 114.1(8) . . ?
N6B C47B C48B 120.8(6) . . ?
C50B C47B H47B 100.8 . . ?
N6B C47B H47B 100.8 . . ?
C48B C47B H47B 100.8 . . ?
O10B C48B O9B 114.2(16) . . ?
O10B C48B C47B 113.3(12) . . ?
O9B C48B C47B 132.3(12) . . ?
C48B O10B C49B 116.3(13) . . ?
O10B C49B H49D 109.5 . . ?
O10B C49B H49E 109.5 . . ?
H49D C49B H49E 109.5 . . ?
O10B C49B H49F 109.5 . . ?
H49D C49B H49F 109.5 . . ?
H49E C49B H49F 109.5 . . ?
C47B C50B C51B 118.9(6) . . ?
C47B C50B H50C 107.6 . . ?
C51B C50B H50C 107.6 . . ?
C47B C50B H50D 107.6 . . ?
C51B C50B H50D 107.6 . . ?
H50C C50B H50D 107.0 . . ?
C52B C51B C50B 116.9(6) . . ?
C52B C51B H51C 108.1 . . ?
C50B C51B H51C 108.1 . . ?
C52B C51B H51D 108.1 . . ?
C50B C51B H51D 108.1 . . ?
H51C C51B H51D 107.3 . . ?
O11B C52B O12B 120.2(7) . . ?
O11B C52B C51B 125.4(7) . . ?
O12B C52B C51B 114.3(6) . . ?
O12B C53B H53D 109.5 . . ?
O12B C53B H53E 109.5 . . ?
H53D C53B H53E 109.5 . . ?
O12B C53B H53F 109.5 . . ?
H53D C53B H53F 109.5 . . ?
H53E C53B H53F 109.5 . . ?
C55B C54B C45B 112.2(4) . . ?
C55B C54B H54C 109.2 . . ?
C45B C54B H54C 109.2 . . ?
C55B C54B H54D 109.2 . . ?
C45B C54B H54D 109.2 . . ?
H54C C54B H54D 107.9 . . ?
C56B C55B N7B 109.4(4) . . ?
C56B C55B C54B 128.9(4) . . ?
N7B C55B C54B 121.6(4) . . ?
C55B C56B N8B 106.9(4) . . ?
C55B C56B H56B 126.5 . . ?
N8B C56B H56B 126.5 . . ?
N7B C57B N8B 112.3(4) . . ?
N7B C57B H57B 123.8 . . ?
N8B C57B H57B 123.8 . . ?
N8B C58B C71B 110.5(4) . . ?
N8B C58B C59B 109.9(4) . . ?
C71B C58B C59B 104.3(4) . . ?
N8B C58B C65B 104.3(4) . . ?
C71B C58B C65B 113.0(4) . . ?
C59B C58B C65B 115.0(4) . . ?
C60B C59B C64B 117.9(5) . . ?
C60B C59B C58B 121.9(5) . . ?
C64B C59B C58B 120.0(4) . . ?
C59B C60B C61B 120.1(6) . . ?
C59B C60B H60B 120.0 . . ?
C61B C60B H60B 120.0 . . ?
C62B C61B C60B 121.3(6) . . ?
C62B C61B H61B 119.4 . . ?
C60B C61B H61B 119.4 . . ?
C61B C62B C63B 118.8(5) . . ?
C61B C62B H62B 120.6 . . ?
C63B C62B H62B 120.6 . . ?
C64B C63B C62B 119.9(5) . . ?
C64B C63B H63B 120.1 . . ?
C62B C63B H63B 120.1 . . ?
C63B C64B C59B 122.1(5) . . ?
C63B C64B H64B 119.0 . . ?
C59B C64B H64B 119.0 . . ?
C66B C65B C70B 117.9(5) . . ?
C66B C65B C58B 122.9(4) . . ?
C70B C65B C58B 118.7(4) . . ?
C65B C66B C67B 120.8(5) . . ?
C65B C66B H66B 119.6 . . ?
C67B C66B H66B 119.6 . . ?
C68B C67B C66B 121.1(5) . . ?
C68B C67B H67B 119.5 . . ?
C66B C67B H67B 119.5 . . ?
C67B C68B C69B 119.5(5) . . ?
C67B C68B H68B 120.3 . . ?
C69B C68B H68B 120.3 . . ?
C70B C69B C68B 119.9(5) . . ?
C70B C69B H69B 120.1 . . ?
C68B C69B H69B 120.1 . . ?
C69B C70B C65B 120.8(5) . . ?
C69B C70B H70B 119.6 . . ?
C65B C70B H70B 119.6 . . ?
C72B C71B C76B 118.4(5) . . ?
C72B C71B C58B 123.5(4) . . ?
C76B C71B C58B 117.8(5) . . ?
C71B C72B C73B 120.4(5) . . ?
C71B C72B H72B 119.8 . . ?
C73B C72B H72B 119.8 . . ?
C74B C73B C72B 120.4(5) . . ?
C74B C73B H73B 119.8 . . ?
C72B C73B H73B 119.8 . . ?
C73B C74B C75B 119.6(6) . . ?
C73B C74B H74B 120.2 . . ?
C75B C74B H74B 120.2 . . ?
C76B C75B C74B 120.3(6) . . ?
C76B C75B H75B 119.9 . . ?
C74B C75B H75B 119.9 . . ?
C75B C76B C71B 120.8(6) . . ?
C75B C76B H76B 119.6 . . ?
C71B C76B H76B 119.6 . . ?
N1S C1S C2S 178.5(10) . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
N2S C3S C4S 174(3) . . ?
C3S C4S H4S1 109.5 . . ?
C3S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
C3S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?
C5S C6S H6S1 109.5 . . ?
C5S C6S H6S2 109.5 . . ?
H6S1 C6S H6S2 109.5 . . ?
C5S C6S H6S3 109.5 . . ?
H6S1 C6S H6S3 109.5 . . ?
H6S2 C6S H6S3 109.5 . . ?
N3S C5S C6S 173.2(14) . . ?
N4S C7S C8S 175(2) . . ?
C7S C8S H8S1 109.5 . . ?
C7S C8S H8S2 109.5 . . ?
H8S1 C8S H8S2 109.5 . . ?
C7S C8S H8S3 109.5 . . ?
H8S1 C8S H8S3 109.5 . . ?
H8S2 C8S H8S3 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5A C1A C2A C3A 0.1(6) . . . . ?
C11A C1A C2A C3A 176.8(4) . . . . ?
Fe1A C1A C2A C3A 60.1(4) . . . . ?
C5A C1A C2A Fe1A -60.0(3) . . . . ?
C11A C1A C2A Fe1A 116.8(4) . . . . ?
C1A C2A C3A C4A 0.1(6) . . . . ?
Fe1A C2A C3A C4A 59.4(4) . . . . ?
C1A C2A C3A Fe1A -59.3(3) . . . . ?
C2A C3A C4A C5A -0.3(6) . . . . ?
Fe1A C3A C4A C5A 58.3(3) . . . . ?
C2A C3A C4A Fe1A -58.5(4) . . . . ?
C3A C4A C5A C1A 0.3(5) . . . . ?
Fe1A C4A C5A C1A 58.7(3) . . . . ?
C3A C4A C5A Fe1A -58.4(4) . . . . ?
C2A C1A C5A C4A -0.3(5) . . . . ?
C11A C1A C5A C4A -176.8(4) . . . . ?
Fe1A C1A C5A C4A -59.9(3) . . . . ?
C2A C1A C5A Fe1A 59.6(3) . . . . ?
C11A C1A C5A Fe1A -116.9(5) . . . . ?
C10A C6A C7A C8A 1.1(5) . . . . ?
C44A C6A C7A C8A -171.8(4) . . . . ?
Fe1A C6A C7A C8A -59.4(4) . . . . ?
C10A C6A C7A Fe1A 60.4(3) . . . . ?
C44A C6A C7A Fe1A -112.4(5) . . . . ?
C6A C7A C8A C9A -0.7(6) . . . . ?
Fe1A C7A C8A C9A -59.1(4) . . . . ?
C6A C7A C8A Fe1A 58.4(3) . . . . ?
C7A C8A C9A C10A 0.1(6) . . . . ?
Fe1A C8A C9A C10A -58.7(4) . . . . ?
C7A C8A C9A Fe1A 58.8(4) . . . . ?
C8A C9A C10A C6A 0.5(6) . . . . ?
Fe1A C9A C10A C6A -58.4(3) . . . . ?
C8A C9A C10A Fe1A 59.0(4) . . . . ?
C7A C6A C10A C9A -1.0(5) . . . . ?
C44A C6A C10A C9A 172.3(4) . . . . ?
Fe1A C6A C10A C9A 59.4(4) . . . . ?
C7A C6A C10A Fe1A -60.3(3) . . . . ?
C44A C6A C10A Fe1A 113.0(4) . . . . ?
C12A N1A C11A O1A -6.0(7) . . . . ?
C12A N1A C11A C1A 174.0(4) . . . . ?
C2A C1A C11A O1A -0.7(7) . . . . ?
C5A C1A C11A O1A 175.3(5) . . . . ?
Fe1A C1A C11A O1A 85.5(5) . . . . ?
C2A C1A C11A N1A 179.3(4) . . . . ?
C5A C1A C11A N1A -4.6(7) . . . . ?
Fe1A C1A C11A N1A -94.5(5) . . . . ?
C11A N1A C12A C21A 164.1(4) . . . . ?
C11A N1A C12A C13A -74.0(5) . . . . ?
C14A N2A C13A O2A 4.2(7) . . . . ?
C14A N2A C13A C12A -176.5(4) . . . . ?
N1A C12A C13A O2A -38.0(6) . . . . ?
C21A C12A C13A O2A 83.7(5) . . . . ?
N1A C12A C13A N2A 142.7(4) . . . . ?
C21A C12A C13A N2A -95.6(5) . . . . ?
C13A N2A C14A C15A -141.5(5) . . . . ?
C13A N2A C14A C17A 97.4(5) . . . . ?
C16A O4A C15A O3A 0.1(8) . . . . ?
C16A O4A C15A C14A 178.2(4) . . . . ?
N2A C14A C15A O3A -123.9(6) . . . . ?
C17A C14A C15A O3A -0.8(7) . . . . ?
N2A C14A C15A O4A 58.0(6) . . . . ?
C17A C14A C15A O4A -178.9(4) . . . . ?
N2A C14A C17A C18A -62.2(6) . . . . ?
C15A C14A C17A C18A 174.6(5) . . . . ?
C14A C17A C18A C19A -179.6(5) . . . . ?
C20A O6A C19A O5A -1.4(16) . . . . ?
C20A O6A C19A C18A -179.3(9) . . . . ?
C17A C18A C19A O5A -15.6(12) . . . . ?
C17A C18A C19A O6A 162.2(7) . . . . ?
N1A C12A C21A C22A -63.7(5) . . . . ?
C13A C12A C21A C22A 175.3(4) . . . . ?
C24A N3A C22A C23A -1.1(5) . . . . ?
C24A N3A C22A C21A 175.8(4) . . . . ?
C12A C21A C22A C23A 83.2(6) . . . . ?
C12A C21A C22A N3A -93.0(5) . . . . ?
N3A C22A C23A N4A 2.0(5) . . . . ?
C21A C22A C23A N4A -174.6(4) . . . . ?
C24A N4A C23A C22A -2.1(5) . . . . ?
C25A N4A C23A C22A -171.6(4) . . . . ?
C22A N3A C24A N4A -0.3(5) . . . . ?
C23A N4A C24A N3A 1.5(5) . . . . ?
C25A N4A C24A N3A 170.8(4) . . . . ?
C24A N4A C25A C32A -76.7(5) . . . . ?
C23A N4A C25A C32A 90.5(5) . . . . ?
C24A N4A C25A C38A 164.9(4) . . . . ?
C23A N4A C25A C38A -27.9(6) . . . . ?
C24A N4A C25A C26A 43.2(5) . . . . ?
C23A N4A C25A C26A -149.6(4) . . . . ?
N4A C25A C26A C31A 102.2(5) . . . . ?
C32A C25A C26A C31A -138.7(4) . . . . ?
C38A C25A C26A C31A -16.0(6) . . . . ?
N4A C25A C26A C27A -79.6(5) . . . . ?
C32A C25A C26A C27A 39.6(5) . . . . ?
C38A C25A C26A C27A 162.3(4) . . . . ?
C31A C26A C27A C28A -1.2(6) . . . . ?
C25A C26A C27A C28A -179.5(4) . . . . ?
C26A C27A C28A C29A 0.4(7) . . . . ?
C27A C28A C29A C30A 0.3(7) . . . . ?
C28A C29A C30A C31A -0.2(8) . . . . ?
C27A C26A C31A C30A 1.2(7) . . . . ?
C25A C26A C31A C30A 179.5(4) . . . . ?
C29A C30A C31A C26A -0.6(8) . . . . ?
N4A C25A C32A C37A -19.9(6) . . . . ?
C38A C25A C32A C37A 96.7(5) . . . . ?
C26A C25A C32A C37A -139.1(4) . . . . ?
N4A C25A C32A C33A 165.1(4) . . . . ?
C38A C25A C32A C33A -78.4(5) . . . . ?
C26A C25A C32A C33A 45.8(5) . . . . ?
C37A C32A C33A C34A -1.4(7) . . . . ?
C25A C32A C33A C34A 173.8(4) . . . . ?
C32A C33A C34A C35A 0.8(8) . . . . ?
C33A C34A C35A C36A 0.7(9) . . . . ?
C34A C35A C36A C37A -1.5(9) . . . . ?
C33A C32A C37A C36A 0.6(8) . . . . ?
C25A C32A C37A C36A -174.5(5) . . . . ?
C35A C36A C37A C32A 0.8(9) . . . . ?
N4A C25A C38A C39A 129.0(4) . . . . ?
C32A C25A C38A C39A 11.3(6) . . . . ?
C26A C25A C38A C39A -111.6(5) . . . . ?
N4A C25A C38A C43A -50.9(5) . . . . ?
C32A C25A C38A C43A -168.7(4) . . . . ?
C26A C25A C38A C43A 68.5(5) . . . . ?
C43A C38A C39A C40A -0.5(7) . . . . ?
C25A C38A C39A C40A 179.5(4) . . . . ?
C38A C39A C40A C41A -0.1(7) . . . . ?
C39A C40A C41A C42A 0.8(7) . . . . ?
C40A C41A C42A C43A -0.7(7) . . . . ?
C41A C42A C43A C38A 0.0(7) . . . . ?
C39A C38A C43A C42A 0.6(6) . . . . ?
C25A C38A C43A C42A -179.5(4) . . . . ?
C45A N5A C44A O7A -4.6(6) . . . . ?
C45A N5A C44A C6A 174.8(4) . . . . ?
C10A C6A C44A O7A 1.6(7) . . . . ?
C7A C6A C44A O7A 173.5(4) . . . . ?
Fe1A C6A C44A O7A 86.4(5) . . . . ?
C10A C6A C44A N5A -177.7(4) . . . . ?
C7A C6A C44A N5A -5.8(7) . . . . ?
Fe1A C6A C44A N5A -93.0(4) . . . . ?
C44A N5A C45A C54A 166.2(4) . . . . ?
C44A N5A C45A C46A -72.8(5) . . . . ?
C47A N6A C46A O8A 7.6(6) . . . . ?
C47A N6A C46A C45A -173.1(4) . . . . ?
N5A C45A C46A O8A -46.9(5) . . . . ?
C54A C45A C46A O8A 74.4(5) . . . . ?
N5A C45A C46A N6A 133.8(4) . . . . ?
C54A C45A C46A N6A -105.0(4) . . . . ?
C46A N6A C47A C48A -123.8(4) . . . . ?
C46A N6A C47A C50A 113.0(4) . . . . ?
C49A O10A C48A O9A 5.1(9) . . . . ?
C49A O10A C48A C47A 179.8(5) . . . . ?
N6A C47A C48A O9A -24.6(7) . . . . ?
C50A C47A C48A O9A 98.6(6) . . . . ?
N6A C47A C48A O10A 160.7(4) . . . . ?
C50A C47A C48A O10A -76.1(5) . . . . ?
N6A C47A C50A C51A -62.8(5) . . . . ?
C48A C47A C50A C51A 173.7(4) . . . . ?
C47A C50A C51A C52A -171.1(4) . . . . ?
C53A O12A C52A O11A 3.7(8) . . . . ?
C53A O12A C52A C51A -176.6(5) . . . . ?
C50A C51A C52A O11A 151.8(6) . . . . ?
C50A C51A C52A O12A -27.9(6) . . . . ?
N5A C45A C54A C55A -64.7(4) . . . . ?
C46A C45A C54A C55A 174.2(4) . . . . ?
C57A N7A C55A C56A 0.0(5) . . . . ?
C57A N7A C55A C54A 175.0(4) . . . . ?
C45A C54A C55A C56A 88.4(6) . . . . ?
C45A C54A C55A N7A -85.5(5) . . . . ?
N7A C55A C56A N8A -0.7(5) . . . . ?
C54A C55A C56A N8A -175.2(4) . . . . ?
C57A N8A C56A C55A 1.1(5) . . . . ?
C58A N8A C56A C55A 179.9(4) . . . . ?
C55A N7A C57A N8A 0.7(5) . . . . ?
C56A N8A C57A N7A -1.1(5) . . . . ?
C58A N8A C57A N7A -179.9(4) . . . . ?
C57A N8A C58A C59A 12.6(6) . . . . ?
C56A N8A C58A C59A -165.9(4) . . . . ?
C57A N8A C58A C71A -107.8(5) . . . . ?
C56A N8A C58A C71A 73.7(5) . . . . ?
C57A N8A C58A C65A 132.8(5) . . . . ?
C56A N8A C58A C65A -45.7(6) . . . . ?
N8A C58A C59A C60A 103.3(5) . . . . ?
C71A C58A C59A C60A -136.2(5) . . . . ?
C65A C58A C59A C60A -12.9(7) . . . . ?
N8A C58A C59A C64A -73.1(5) . . . . ?
C71A C58A C59A C64A 47.4(6) . . . . ?
C65A C58A C59A C64A 170.7(4) . . . . ?
C64A C59A C60A C61A -0.4(8) . . . . ?
C58A C59A C60A C61A -176.9(5) . . . . ?
C59A C60A C61A C62A 0.3(9) . . . . ?
C60A C61A C62A C63A -0.1(9) . . . . ?
C61A C62A C63A C64A 0.0(9) . . . . ?
C62A C63A C64A C59A -0.1(8) . . . . ?
C60A C59A C64A C63A 0.3(7) . . . . ?
C58A C59A C64A C63A 176.9(5) . . . . ?
N8A C58A C65A C70A 136.4(5) . . . . ?
C59A C58A C65A C70A -106.4(5) . . . . ?
C71A C58A C65A C70A 16.9(6) . . . . ?
N8A C58A C65A C66A -43.5(6) . . . . ?
C59A C58A C65A C66A 73.7(5) . . . . ?
C71A C58A C65A C66A -162.9(4) . . . . ?
C70A C65A C66A C67A 0.9(8) . . . . ?
C58A C65A C66A C67A -179.2(5) . . . . ?
C65A C66A C67A C68A -0.7(9) . . . . ?
C66A C67A C68A C69A 0.3(10) . . . . ?
C67A C68A C69A C70A -0.1(10) . . . . ?
C66A C65A C70A C69A -0.7(8) . . . . ?
C58A C65A C70A C69A 179.5(5) . . . . ?
C68A C69A C70A C65A 0.3(9) . . . . ?
N8A C58A C71A C72A -23.2(6) . . . . ?
C59A C58A C71A C72A -142.0(5) . . . . ?
C65A C58A C71A C72A 93.6(5) . . . . ?
N8A C58A C71A C76A 160.7(4) . . . . ?
C59A C58A C71A C76A 41.9(6) . . . . ?
C65A C58A C71A C76A -82.5(5) . . . . ?
C76A C71A C72A C73A -0.4(7) . . . . ?
C58A C71A C72A C73A -176.5(5) . . . . ?
C71A C72A C73A C74A 0.2(9) . . . . ?
C72A C73A C74A C75A -0.1(9) . . . . ?
C73A C74A C75A C76A 0.2(9) . . . . ?
C74A C75A C76A C71A -0.3(9) . . . . ?
C72A C71A C76A C75A 0.4(8) . . . . ?
C58A C71A C76A C75A 176.8(5) . . . . ?
C5B C1B C2B C3B 0.1(6) . . . . ?
C11B C1B C2B C3B 175.3(4) . . . . ?
Fe1B C1B C2B C3B 60.1(4) . . . . ?
C5B C1B C2B Fe1B -60.0(3) . . . . ?
C11B C1B C2B Fe1B 115.2(4) . . . . ?
C1B C2B C3B C4B -0.1(6) . . . . ?
Fe1B C2B C3B C4B 59.1(4) . . . . ?
C1B C2B C3B Fe1B -59.2(3) . . . . ?
C2B C3B C4B C5B 0.1(6) . . . . ?
Fe1B C3B C4B C5B 58.5(4) . . . . ?
C2B C3B C4B Fe1B -58.4(4) . . . . ?
C3B C4B C5B C1B -0.1(6) . . . . ?
Fe1B C4B C5B C1B 58.5(3) . . . . ?
C3B C4B C5B Fe1B -58.6(4) . . . . ?
C2B C1B C5B C4B 0.0(6) . . . . ?
C11B C1B C5B C4B -174.9(5) . . . . ?
Fe1B C1B C5B C4B -59.4(3) . . . . ?
C2B C1B C5B Fe1B 59.5(3) . . . . ?
C11B C1B C5B Fe1B -115.4(5) . . . . ?
C10B C6B C7B C8B 0.0(6) . . . . ?
C44B C6B C7B C8B -176.2(5) . . . . ?
Fe1B C6B C7B C8B -59.8(4) . . . . ?
C10B C6B C7B Fe1B 59.8(4) . . . . ?
C44B C6B C7B Fe1B -116.5(5) . . . . ?
C6B C7B C8B C9B 0.1(6) . . . . ?
Fe1B C7B C8B C9B -59.2(4) . . . . ?
C6B C7B C8B Fe1B 59.3(4) . . . . ?
C7B C8B C9B C10B -0.2(7) . . . . ?
Fe1B C8B C9B C10B -59.0(4) . . . . ?
C7B C8B C9B Fe1B 58.8(4) . . . . ?
C8B C9B C10B C6B 0.2(7) . . . . ?
Fe1B C9B C10B C6B -58.9(4) . . . . ?
C8B C9B C10B Fe1B 59.1(4) . . . . ?
C7B C6B C10B C9B -0.2(6) . . . . ?
C44B C6B C10B C9B 176.3(5) . . . . ?
Fe1B C6B C10B C9B 59.8(4) . . . . ?
C7B C6B C10B Fe1B -60.0(4) . . . . ?
C44B C6B C10B Fe1B 116.5(5) . . . . ?
C12B N1B C11B O1B -2.5(6) . . . . ?
C12B N1B C11B C1B 179.6(4) . . . . ?
C2B C1B C11B O1B -0.7(7) . . . . ?
C5B C1B C11B O1B 173.5(5) . . . . ?
Fe1B C1B C11B O1B 84.4(5) . . . . ?
C2B C1B C11B N1B 177.2(4) . . . . ?
C5B C1B C11B N1B -8.6(7) . . . . ?
Fe1B C1B C11B N1B -97.7(4) . . . . ?
C11B N1B C12B C13B -67.4(5) . . . . ?
C11B N1B C12B C21B 169.7(4) . . . . ?
C14B N2B C13B O2B 1.1(7) . . . . ?
C14B N2B C13B C12B 180.0(4) . . . . ?
N1B C12B C13B O2B -47.6(6) . . . . ?
C21B C12B C13B O2B 74.1(5) . . . . ?
N1B C12B C13B N2B 133.5(4) . . . . ?
C21B C12B C13B N2B -104.8(4) . . . . ?
C13B N2B C14B C15B -143.1(5) . . . . ?
C13B N2B C14B C17B 95.2(6) . . . . ?
N2B C14B C15B O3C 96.7(14) . . . . ?
C17B C14B C15B O3C -139.1(14) . . . . ?
N2B C14B C15B O3B -15.9(10) . . . . ?
C17B C14B C15B O3B 108.4(9) . . . . ?
N2B C14B C15B O4B 179.4(6) . . . . ?
C17B C14B C15B O4B -56.3(8) . . . . ?
N2B C14B C15B O4C -84.7(10) . . . . ?
C17B C14B C15B O4C 39.5(10) . . . . ?
O3B C15B O4B C16B 4.3(14) . . . . ?
C14B C15B O4B C16B 169.9(9) . . . . ?
O3C C15B O4C C16C -5(3) . . . . ?
C14B C15B O4C C16C 176.7(17) . . . . ?
N2B C14B C17B C18B -64.6(6) . . . . ?
C15B C14B C17B C18B 173.3(5) . . . . ?
C14B C17B C18B C19B -176.2(5) . . . . ?
C20B O6B C19B O5B -2.3(10) . . . . ?
C20B O6B C19B C18B 176.0(6) . . . . ?
C17B C18B C19B O5B -23.9(10) . . . . ?
C17B C18B C19B O6B 157.8(5) . . . . ?
N1B C12B C21B C22B -67.2(5) . . . . ?
C13B C12B C21B C22B 170.3(4) . . . . ?
C24B N3B C22B C23B 0.1(5) . . . . ?
C24B N3B C22B C21B 172.9(4) . . . . ?
C12B C21B C22B C23B 91.0(6) . . . . ?
C12B C21B C22B N3B -80.0(5) . . . . ?
N3B C22B C23B N4B -0.1(5) . . . . ?
C21B C22B C23B N4B -171.9(4) . . . . ?
C24B N4B C23B C22B 0.1(5) . . . . ?
C25B N4B C23B C22B -178.3(4) . . . . ?
C22B N3B C24B N4B 0.0(5) . . . . ?
C23B N4B C24B N3B 0.0(5) . . . . ?
C25B N4B C24B N3B 178.3(4) . . . . ?
C24B N4B C25B C38B 139.3(5) . . . . ?
C23B N4B C25B C38B -42.6(6) . . . . ?
C24B N4B C25B C26B 19.1(6) . . . . ?
C23B N4B C25B C26B -162.8(4) . . . . ?
C24B N4B C25B C32B -98.7(5) . . . . ?
C23B N4B C25B C32B 79.4(5) . . . . ?
N4B C25B C26B C31B 120.4(5) . . . . ?
C38B C25B C26B C31B 3.5(6) . . . . ?
C32B C25B C26B C31B -119.9(5) . . . . ?
N4B C25B C26B C27B -63.7(5) . . . . ?
C38B C25B C26B C27B 179.3(4) . . . . ?
C32B C25B C26B C27B 56.0(5) . . . . ?
C31B C26B C27B C28B -4.3(7) . . . . ?
C25B C26B C27B C28B 179.7(4) . . . . ?
C26B C27B C28B C29B 2.8(8) . . . . ?
C27B C28B C29B C30B 0.0(8) . . . . ?
C28B C29B C30B C31B -1.3(8) . . . . ?
C29B C30B C31B C26B -0.2(8) . . . . ?
C27B C26B C31B C30B 3.0(7) . . . . ?
C25B C26B C31B C30B 178.8(4) . . . . ?
N4B C25B C32B C37B -18.3(7) . . . . ?
C38B C25B C32B C37B 99.8(6) . . . . ?
C26B C25B C32B C37B -137.7(6) . . . . ?
N4B C25B C32B C33B 162.6(4) . . . . ?
C38B C25B C32B C33B -79.4(6) . . . . ?
C26B C25B C32B C33B 43.2(6) . . . . ?
C37B C32B C33B C34B 1.8(8) . . . . ?
C25B C32B C33B C34B -179.0(5) . . . . ?
C32B C33B C34B C35B -1.9(9) . . . . ?
C33B C34B C35B C36B -0.7(11) . . . . ?
C34B C35B C36B C37B 3.4(13) . . . . ?
C33B C32B C37B C36B 0.8(10) . . . . ?
C25B C32B C37B C36B -178.3(6) . . . . ?
C35B C36B C37B C32B -3.5(13) . . . . ?
N4B C25B C38B C39B 135.7(6) . . . . ?
C26B C25B C38B C39B -105.0(6) . . . . ?
C32B C25B C38B C39B 15.2(7) . . . . ?
N4B C25B C38B C43B -46.7(6) . . . . ?
C26B C25B C38B C43B 72.5(6) . . . . ?
C32B C25B C38B C43B -167.2(5) . . . . ?
C43B C38B C39B C40B 2.2(10) . . . . ?
C25B C38B C39B C40B 179.8(6) . . . . ?
C38B C39B C40B C41B -1.1(12) . . . . ?
C39B C40B C41B C42B -0.5(12) . . . . ?
C40B C41B C42B C43B 0.9(10) . . . . ?
C41B C42B C43B C38B 0.3(9) . . . . ?
C39B C38B C43B C42B -1.8(8) . . . . ?
C25B C38B C43B C42B -179.5(5) . . . . ?
C45B N5B C44B O7B -3.0(8) . . . . ?
C45B N5B C44B C6B 178.2(4) . . . . ?
C7B C6B C44B O7B -178.3(5) . . . . ?
C10B C6B C44B O7B 6.0(8) . . . . ?
Fe1B C6B C44B O7B 92.2(6) . . . . ?
C7B C6B C44B N5B 0.5(8) . . . . ?
C10B C6B C44B N5B -175.2(5) . . . . ?
Fe1B C6B C44B N5B -89.0(5) . . . . ?
C44B N5B C45B C46B -83.9(5) . . . . ?
C44B N5B C45B C54B 157.7(4) . . . . ?
C47B N6B C46B O8B 3.7(9) . . . . ?
C47B N6B C46B C45B -178.0(5) . . . . ?
N5B C45B C46B O8B -26.1(7) . . . . ?
C54B C45B C46B O8B 92.8(6) . . . . ?
N5B C45B C46B N6B 155.6(5) . . . . ?
C54B C45B C46B N6B -85.5(5) . . . . ?
C46B N6B C47B C50B 88.3(8) . . . . ?
C46B N6B C47B C48B -128.7(11) . . . . ?
C50B C47B C48B O10B 148.4(17) . . . . ?
N6B C47B C48B O10B 5(2) . . . . ?
C50B C47B C48B O9B -26(3) . . . . ?
N6B C47B C48B O9B -169.1(17) . . . . ?
O9B C48B O10B C49B 7(3) . . . . ?
C47B C48B O10B C49B -168.4(14) . . . . ?
N6B C47B C50B C51B -38.7(10) . . . . ?
C48B C47B C50B C51B 175.9(10) . . . . ?
C47B C50B C51B C52B -169.6(7) . . . . ?
C53B O12B C52B O11B 3.8(11) . . . . ?
C53B O12B C52B C51B 179.7(7) . . . . ?
C50B C51B C52B O11B 2.5(13) . . . . ?
C50B C51B C52B O12B -173.1(7) . . . . ?
N5B C45B C54B C55B -61.7(5) . . . . ?
C46B C45B C54B C55B 178.8(4) . . . . ?
C57B N7B C55B C56B -1.3(5) . . . . ?
C57B N7B C55B C54B 177.4(4) . . . . ?
C45B C54B C55B C56B 77.8(6) . . . . ?
C45B C54B C55B N7B -100.6(5) . . . . ?
N7B C55B C56B N8B 0.3(5) . . . . ?
C54B C55B C56B N8B -178.3(4) . . . . ?
C57B N8B C56B C55B 0.9(5) . . . . ?
C58B N8B C56B C55B 167.4(4) . . . . ?
C55B N7B C57B N8B 1.9(5) . . . . ?
C56B N8B C57B N7B -1.8(5) . . . . ?
C58B N8B C57B N7B -167.6(4) . . . . ?
C57B N8B C58B C71B -134.8(5) . . . . ?
C56B N8B C58B C71B 61.8(6) . . . . ?
C57B N8B C58B C59B -20.2(6) . . . . ?
C56B N8B C58B C59B 176.4(4) . . . . ?
C57B N8B C58B C65B 103.5(5) . . . . ?
C56B N8B C58B C65B -59.9(6) . . . . ?
N8B C58B C59B C60B 134.7(5) . . . . ?
C71B C58B C59B C60B -106.8(6) . . . . ?
C65B C58B C59B C60B 17.4(7) . . . . ?
N8B C58B C59B C64B -50.1(6) . . . . ?
C71B C58B C59B C64B 68.3(5) . . . . ?
C65B C58B C59B C64B -167.4(4) . . . . ?
C64B C59B C60B C61B 0.5(10) . . . . ?
C58B C59B C60B C61B 175.7(6) . . . . ?
C59B C60B C61B C62B 0.9(13) . . . . ?
C60B C61B C62B C63B -0.8(12) . . . . ?
C61B C62B C63B C64B -0.8(10) . . . . ?
C62B C63B C64B C59B 2.3(9) . . . . ?
C60B C59B C64B C63B -2.1(8) . . . . ?
C58B C59B C64B C63B -177.5(5) . . . . ?
N8B C58B C65B C66B 104.2(5) . . . . ?
C71B C58B C65B C66B -15.8(6) . . . . ?
C59B C58B C65B C66B -135.4(5) . . . . ?
N8B C58B C65B C70B -67.5(5) . . . . ?
C71B C58B C65B C70B 172.5(4) . . . . ?
C59B C58B C65B C70B 52.9(6) . . . . ?
C70B C65B C66B C67B -1.8(7) . . . . ?
C58B C65B C66B C67B -173.6(4) . . . . ?
C65B C66B C67B C68B 1.7(8) . . . . ?
C66B C67B C68B C69B -0.6(8) . . . . ?
C67B C68B C69B C70B -0.3(9) . . . . ?
C68B C69B C70B C65B 0.1(9) . . . . ?
C66B C65B C70B C69B 1.0(8) . . . . ?
C58B C65B C70B C69B 173.1(5) . . . . ?
N8B C58B C71B C72B 15.9(6) . . . . ?
C59B C58B C71B C72B -102.2(5) . . . . ?
C65B C58B C71B C72B 132.3(5) . . . . ?
N8B C58B C71B C76B -170.0(4) . . . . ?
C59B C58B C71B C76B 71.9(5) . . . . ?
C65B C58B C71B C76B -53.6(6) . . . . ?
C76B C71B C72B C73B 1.4(8) . . . . ?
C58B C71B C72B C73B 175.5(5) . . . . ?
C71B C72B C73B C74B 1.2(8) . . . . ?
C72B C73B C74B C75B -2.1(9) . . . . ?
C73B C74B C75B C76B 0.2(10) . . . . ?
C74B C75B C76B C71B 2.4(9) . . . . ?
C72B C71B C76B C75B -3.2(8) . . . . ?
C58B C71B C76B C75B -177.7(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1A H1AA O8A 0.88 2.16 2.978(5) 154.4 .
N2A H2AB N7B 0.88 2.00 2.861(5) 164.3 .
N5A H5AB O2A 0.88 2.16 2.975(5) 154.0 .
N6A H6AA N3B 0.88 2.20 2.956(5) 143.9 4_556
N1B H1BA O8B 0.88 2.21 3.019(5) 151.7 .
N2B H2BB N7A 0.88 2.07 2.872(6) 150.8 4_456
N5B H5BB O2B 0.88 2.36 3.191(5) 156.9 .
N6B H6BA N3A 0.88 2.12 2.974(6) 163.6 .

_refine_diff_density_max         0.991
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.063

####################################################################### 
# 
# 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_d1659_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1530791'
_audit_update_record             
;
2017-02-02 deposited with the CCDC.
2017-03-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C74 H70 Fe N8 O12), 3(C2 H3 N)'
_chemical_formula_sum            'C154 H149 Fe2 N19 O24'
_chemical_formula_weight         2761.61

# start Validation Reply Form
_vrf_RINTA01_d1659_a_sq          
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: Crystal diffracted very weakly especially
at high angles and this contributes to the higher than
normal Rint.
;
_vrf_PLAT020_d1659_a_sq          
;
PROBLEM: The value of Rint is greater than 0.12 .........      0.236 Report
RESPONSE: (see above)
;
_vrf_PLAT220_d1659_a_sq          
;
PROBLEM: Non-Solvent Resd 1   C   Ueq(max)/Ueq(min) Range        6.4 Ratio 
RESPONSE: The slightly higher than normal anisotropic displacement 
parameter is not considered severe enough to model as disorder.
;
_vrf_PLAT341_d1659_a_sq          
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01995 Ang.  
RESPONSE: There structure is very large and contains two 
molecules in the asymmetric unit. The number of refined parameters is 
1793 and as much data as possible were collected using a bright 
CuKalpha source. 
;
_vrf_PLAT869_d1659_a_sq          
;
PROBLEM: ALERTS Related to the use of SQUEEZE Suppressed           ! Info 
RESPONSE:  During the 
refinement of the structure, electron density peaks were located 
that were believed to be highly disordered 
solvent molecules (possibly Acetonitrile). Attempts 
made to model the solvent molecule were not successful. 
The SQUEEZE option in PLATON (Spek, 2009) indicated there was a 
large solvent cavity 158A**3. In the final cycles of refinement, 
this contribution of 32 electrons to the 
electron density was removed from the observed data. The 
density, the F(000) value, the molecular weight and the formula are 
given without taking into account the results obtained with the 
SQUEEZE option PLATON (Spek, 2009). Similar treatments of disordered 
solvent molecules were carried out by St\"ahler et al. (2001), 
Cox et al. (2003), Mohamed et al. (2003) and Athimoolam et al. (2005). 
References: 
  
Spek, A. L. (2009). <i>Acta Cryst.</i> <b>D65</b>, 148--155.
  
Athimoolam, S., Kumar, J., Ramakrishnan, V. & Rajaram, R.K. (2005). 
Acta Cryst. E61, m2014-m2017. 
  
Cox, J.P., Kumarasammy, Y., Nahar, L., Sarkar D.S. & Shoeb, M. 
(2003). Acta Cryst. E59, o975-o977. 
  
Mohamed, A.A., Krause Bauer, A.J., Bruce, E.A. & Bruce M.R.M. 
(2003). Acta Cryst. C59, m84-m86. 
  
St\"ahler, R., N\"ather, C. & Bensch, W. (2001). Acta Cryst. 
C57, 26-27. 
;
# end Validation Reply Form

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           76
_space_group_name_H-M_alt        'P 41'
_space_group_name_Hall           'P 4w'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+1/4'
'y, -x, z+3/4'

_cell_length_a                   21.9756(4)
_cell_length_b                   21.9756(4)
_cell_length_c                   30.3333(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14648.8(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    147(2)
_cell_measurement_reflns_used    9894
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      48.94

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_F_000             5800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.199
_shelx_estimated_absorpt_T_min   0.668
_shelx_estimated_absorpt_T_max   0.810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5434
_exptl_absorpt_correction_T_max  0.6990
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      147(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Bruker ImuS with multi-layer optics'
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            287856
_diffrn_reflns_av_unetI/netI     0.2438
_diffrn_reflns_av_R_equivalents  0.2357
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.010
_diffrn_reflns_theta_max         67.627
_diffrn_reflns_theta_full        67.627
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             24883
_reflns_number_gt                17072
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.961
_reflns_Friedel_fraction_max     0.974
_reflns_Friedel_fraction_full    0.974

_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. 
;

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       APEX2
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015b)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_refine_special_details          
'Refined as a 2-component inversion twin., SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1721P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.053(9)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         24883
_refine_ls_number_parameters     1793
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1400
_refine_ls_R_factor_gt           0.1109
_refine_ls_wR_factor_ref         0.2975
_refine_ls_wR_factor_gt          0.2713
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1A Fe 0.16571(7) 0.65292(8) 0.29233(6) 0.0440(4) Uani 1 1 d . . . . .
O1A O 0.2745(4) 0.6640(4) 0.1973(3) 0.0549(19) Uani 1 1 d . . . . .
O2A O 0.3282(3) 0.5175(3) 0.2495(2) 0.0417(15) Uani 1 1 d . . . . .
O3A O 0.3401(5) 0.4172(4) 0.0971(3) 0.066(2) Uani 1 1 d . . . . .
O4A O 0.4053(4) 0.4935(4) 0.1060(3) 0.0529(19) Uani 1 1 d . . . . .
O5A O 0.2610(4) 0.5399(5) 0.1068(3) 0.064(2) Uani 1 1 d . . . . .
O6A O 0.1858(5) 0.5317(9) 0.1550(4) 0.107(5) Uani 1 1 d . . . . .
O7A O 0.2119(3) 0.5604(4) 0.3946(2) 0.0489(17) Uani 1 1 d . . . . .
O8A O 0.3549(4) 0.6330(3) 0.3542(2) 0.0445(15) Uani 1 1 d . . . . .
O9A O 0.4830(4) 0.6307(5) 0.4065(3) 0.062(2) Uani 1 1 d . . . . .
O10A O 0.4757(4) 0.7114(4) 0.4514(3) 0.059(2) Uani 1 1 d . . . . .
O11A O 0.4448(5) 0.5890(5) 0.5085(3) 0.069(2) Uani 1 1 d . . . . .
O12A O 0.3826(5) 0.6289(5) 0.5609(2) 0.071(3) Uani 1 1 d . . . . .
N1A N 0.3306(4) 0.6471(4) 0.2574(3) 0.0396(17) Uani 1 1 d . . . . .
H1A H 0.3361 0.6531 0.2858 0.047 Uiso 1 1 calc R U . . .
N2A N 0.3589(4) 0.5335(3) 0.1788(2) 0.0337(15) Uani 1 1 d . . . . .
H2AB H 0.3768 0.5583 0.1600 0.040 Uiso 1 1 calc R U . . .
N3A N 0.4993(4) 0.6906(4) 0.2281(3) 0.046(2) Uani 1 1 d . . . . .
N4A N 0.4831(4) 0.7642(4) 0.2774(3) 0.045(2) Uani 1 1 d . . . . .
N5A N 0.2750(4) 0.5333(4) 0.3382(3) 0.0385(17) Uani 1 1 d . . . . .
H5AB H 0.2797 0.5229 0.3104 0.046 Uiso 1 1 calc R U . . .
N6A N 0.3639(4) 0.5975(4) 0.4233(3) 0.0403(17) Uani 1 1 d . . . . .
H6AA H 0.3596 0.5666 0.4414 0.048 Uiso 1 1 calc R U . . .
N7A N 0.3582(4) 0.3828(4) 0.3730(3) 0.0379(17) Uani 1 1 d . . . . .
N8A N 0.3148(4) 0.3450(4) 0.3126(3) 0.0420(18) Uani 1 1 d . . . . .
C1A C 0.2356(5) 0.6988(5) 0.2659(4) 0.045(2) Uani 1 1 d . . . . .
C2A C 0.1797(6) 0.7222(6) 0.2480(5) 0.057(3) Uani 1 1 d . . . . .
H2AA H 0.1671 0.7238 0.2163 0.068 Uiso 1 1 calc R U . . .
C3A C 0.1452(6) 0.7425(6) 0.2864(4) 0.055(3) Uani 1 1 d . . . . .
H3AA H 0.1030 0.7594 0.2853 0.066 Uiso 1 1 calc R U . . .
C4A C 0.1801(5) 0.7343(5) 0.3262(5) 0.055(3) Uani 1 1 d . . . . .
H4AA H 0.1675 0.7443 0.3570 0.066 Uiso 1 1 calc R U . . .
C5A C 0.2371(5) 0.7054(4) 0.3119(4) 0.046(2) Uani 1 1 d . . . . .
H5AA H 0.2710 0.6921 0.3316 0.055 Uiso 1 1 calc R U . . .
C6A C 0.1730(4) 0.5695(5) 0.3208(3) 0.043(2) Uani 1 1 d . . . . .
C7A C 0.1752(5) 0.5631(6) 0.2745(4) 0.050(2) Uani 1 1 d . . . . .
H7AA H 0.2097 0.5455 0.2573 0.060 Uiso 1 1 calc R U . . .
C8A C 0.1204(5) 0.5875(5) 0.2566(4) 0.050(2) Uani 1 1 d . . . . .
H8AA H 0.1101 0.5900 0.2245 0.060 Uiso 1 1 calc R U . . .
C9A C 0.0829(5) 0.6096(6) 0.2925(4) 0.055(3) Uani 1 1 d . . . . .
H9AA H 0.0417 0.6286 0.2905 0.065 Uiso 1 1 calc R U . . .
C10A C 0.1177(5) 0.5967(6) 0.3323(4) 0.052(3) Uani 1 1 d . . . . .
H10A H 0.1045 0.6065 0.3631 0.062 Uiso 1 1 calc R U . . .
C11A C 0.2810(5) 0.6689(5) 0.2374(4) 0.042(2) Uani 1 1 d . . . . .
C12A C 0.3752(4) 0.6137(4) 0.2322(3) 0.0357(19) Uani 1 1 d . . . . .
H12A H 0.3838 0.6363 0.2043 0.043 Uiso 1 1 calc R U . . .
C13A C 0.3509(4) 0.5510(4) 0.2207(3) 0.0331(18) Uani 1 1 d . . . . .
C14A C 0.3379(5) 0.4736(5) 0.1638(4) 0.044(2) Uani 1 1 d . . . . .
H14A H 0.3555 0.4425 0.1843 0.053 Uiso 1 1 calc R U . . .
C15A C 0.3608(6) 0.4597(5) 0.1189(4) 0.048(2) Uani 1 1 d . . . . .
C16A C 0.4279(8) 0.4829(9) 0.0614(5) 0.083(5) Uani 1 1 d . . . . .
H16A H 0.4615 0.5109 0.0552 0.125 Uiso 1 1 calc R U . . .
H16B H 0.4424 0.4408 0.0589 0.125 Uiso 1 1 calc R U . . .
H16C H 0.3950 0.4897 0.0401 0.125 Uiso 1 1 calc R U . . .
C17A C 0.2688(6) 0.4676(6) 0.1658(4) 0.056(3) Uani 1 1 d . . . . .
H17A H 0.2565 0.4274 0.1541 0.067 Uiso 1 1 calc R U . . .
H17B H 0.2551 0.4704 0.1968 0.067 Uiso 1 1 calc R U . . .
C18A C 0.2393(6) 0.5175(7) 0.1389(4) 0.059(3) Uani 1 1 d . . . . .
C19A C 0.1554(16) 0.585(2) 0.1327(9) 0.21(3) Uani 1 1 d . . . . .
H19A H 0.1158 0.5922 0.1466 0.316 Uiso 1 1 calc R U . . .
H19B H 0.1810 0.6209 0.1356 0.316 Uiso 1 1 calc R U . . .
H19C H 0.1494 0.5753 0.1014 0.316 Uiso 1 1 calc R U . . .
C20A C 0.4337(5) 0.6070(4) 0.2580(3) 0.039(2) Uani 1 1 d . . . . .
H20A H 0.4249 0.5899 0.2875 0.047 Uiso 1 1 calc R U . . .
H20B H 0.4613 0.5785 0.2424 0.047 Uiso 1 1 calc R U . . .
C21A C 0.4641(5) 0.6679(5) 0.2628(4) 0.045(2) Uani 1 1 d . . . . .
C22A C 0.4544(5) 0.7126(5) 0.2931(4) 0.046(2) Uani 1 1 d . . . . .
H22A H 0.4323 0.7089 0.3199 0.055 Uiso 1 1 calc R U . . .
C23A C 0.5095(6) 0.7487(5) 0.2376(4) 0.050(3) Uani 1 1 d . . . . .
H23A H 0.5319 0.7760 0.2195 0.060 Uiso 1 1 calc R U . . .
C24A C 0.4939(5) 0.8223(5) 0.3013(4) 0.047(2) Uani 1 1 d . . . . .
C25A C 0.4879(5) 0.8747(5) 0.2675(4) 0.049(2) Uani 1 1 d . . . . .
C26A C 0.5364(6) 0.8867(5) 0.2393(4) 0.055(3) Uani 1 1 d . . . . .
H26A H 0.5734 0.8652 0.2438 0.066 Uiso 1 1 calc R U . . .
C27A C 0.5336(7) 0.9280(7) 0.2054(5) 0.065(3) Uani 1 1 d . . . . .
H27A H 0.5682 0.9344 0.1872 0.079 Uiso 1 1 calc R U . . .
C28A C 0.4799(9) 0.9605(7) 0.1976(6) 0.076(4) Uani 1 1 d . . . . .
H28A H 0.4765 0.9877 0.1734 0.091 Uiso 1 1 calc R U . . .
C29A C 0.4337(8) 0.9521(7) 0.2252(7) 0.082(5) Uani 1 1 d . . . . .
H29A H 0.3983 0.9764 0.2217 0.098 Uiso 1 1 calc R U . . .
C30A C 0.4349(7) 0.9080(7) 0.2599(6) 0.072(4) Uani 1 1 d . . . . .
H30A H 0.3999 0.9016 0.2777 0.086 Uiso 1 1 calc R U . . .
C31A C 0.5558(6) 0.8200(5) 0.3214(4) 0.053(3) Uani 1 1 d . . . . .
C32A C 0.5827(7) 0.8739(7) 0.3385(5) 0.069(4) Uani 1 1 d . . . . .
H32A H 0.5631 0.9121 0.3350 0.083 Uiso 1 1 calc R U . . .
C33A C 0.6391(9) 0.8698(7) 0.3607(6) 0.080(5) Uani 1 1 d . . . . .
H33A H 0.6548 0.9048 0.3751 0.096 Uiso 1 1 calc R U . . .
C34A C 0.6720(8) 0.8164(9) 0.3621(7) 0.085(5) Uani 1 1 d . . . . .
H34A H 0.7124 0.8153 0.3730 0.102 Uiso 1 1 calc R U . . .
C35A C 0.6433(7) 0.7640(7) 0.3466(6) 0.072(4) Uani 1 1 d . . . . .
H35A H 0.6618 0.7254 0.3511 0.087 Uiso 1 1 calc R U . . .
C36A C 0.5876(6) 0.7675(6) 0.3247(5) 0.060(3) Uani 1 1 d . . . . .
H36A H 0.5715 0.7317 0.3115 0.072 Uiso 1 1 calc R U . . .
C37A C 0.4427(6) 0.8279(5) 0.3363(5) 0.060(3) Uani 1 1 d . . . . .
C38A C 0.4587(9) 0.8414(7) 0.3797(5) 0.079(5) Uani 1 1 d . . . . .
H38A H 0.5002 0.8432 0.3884 0.095 Uiso 1 1 calc R U . . .
C39A C 0.4109(13) 0.8524(8) 0.4106(8) 0.109(8) Uani 1 1 d . . . . .
H39A H 0.4208 0.8639 0.4399 0.131 Uiso 1 1 calc R U . . .
C40A C 0.3526(14) 0.8468(9) 0.3991(10) 0.133(12) Uani 1 1 d . . . . .
H40A H 0.3216 0.8559 0.4199 0.160 Uiso 1 1 calc R U . . .
C41A C 0.3374(9) 0.8285(7) 0.3589(9) 0.093(6) Uani 1 1 d . . . . .
H41A H 0.2959 0.8223 0.3516 0.112 Uiso 1 1 calc R U . . .
C42A C 0.3836(7) 0.8182(7) 0.3264(8) 0.087(6) Uani 1 1 d . . . . .
H42A H 0.3725 0.8045 0.2978 0.104 Uiso 1 1 calc R U . . .
C43A C 0.2215(4) 0.5543(4) 0.3531(4) 0.039(2) Uani 1 1 d . . . . .
C44A C 0.3253(4) 0.5282(4) 0.3695(3) 0.0343(18) Uani 1 1 d . . . . .
H44A H 0.3107 0.5071 0.3967 0.041 Uiso 1 1 calc R U . . .
C45A C 0.3491(4) 0.5913(4) 0.3818(3) 0.0344(18) Uani 1 1 d . . . . .
C46A C 0.3877(5) 0.6555(5) 0.4400(3) 0.045(2) Uani 1 1 d . . . . .
H46A H 0.3660 0.6881 0.4233 0.054 Uiso 1 1 calc R U . . .
C47A C 0.4550(5) 0.6638(5) 0.4299(4) 0.050(2) Uani 1 1 d . . . . .
C48A C 0.5384(7) 0.7286(9) 0.4419(5) 0.077(4) Uani 1 1 d . . . . .
H48A H 0.5494 0.7644 0.4595 0.115 Uiso 1 1 calc R U . . .
H48B H 0.5656 0.6948 0.4494 0.115 Uiso 1 1 calc R U . . .
H48C H 0.5425 0.7383 0.4105 0.115 Uiso 1 1 calc R U . . .
C49A C 0.3719(6) 0.6649(5) 0.4883(3) 0.049(2) Uani 1 1 d . . . . .
H49A H 0.3826 0.7071 0.4968 0.058 Uiso 1 1 calc R U . . .
H49B H 0.3274 0.6600 0.4921 0.058 Uiso 1 1 calc R U . . .
C50A C 0.4038(5) 0.6219(6) 0.5179(3) 0.049(3) Uani 1 1 d . . . . .
C51A C 0.4133(10) 0.5873(12) 0.5922(6) 0.105(7) Uani 1 1 d . . . . .
H51A H 0.3971 0.5938 0.6219 0.158 Uiso 1 1 calc R U . . .
H51B H 0.4061 0.5451 0.5832 0.158 Uiso 1 1 calc R U . . .
H51C H 0.4572 0.5955 0.5921 0.158 Uiso 1 1 calc R U . . .
C52A C 0.3768(4) 0.4898(4) 0.3479(3) 0.0368(19) Uani 1 1 d . . . . .
H52A H 0.3887 0.5089 0.3196 0.044 Uiso 1 1 calc R U . . .
H52B H 0.4128 0.4898 0.3675 0.044 Uiso 1 1 calc R U . . .
C53A C 0.3575(5) 0.4264(5) 0.3397(3) 0.041(2) Uani 1 1 d . . . . .
C54A C 0.3328(5) 0.4035(5) 0.3020(3) 0.042(2) Uani 1 1 d . . . . .
H54A H 0.3287 0.4235 0.2744 0.051 Uiso 1 1 calc R U . . .
C55A C 0.3329(5) 0.3341(5) 0.3550(3) 0.044(2) Uani 1 1 d . . . . .
H55A H 0.3280 0.2963 0.3698 0.053 Uiso 1 1 calc R U . . .
C56A C 0.2898(5) 0.3011(4) 0.2795(4) 0.044(2) Uani 1 1 d . . . . .
C57A C 0.2787(6) 0.2397(5) 0.3026(4) 0.048(2) Uani 1 1 d . . . . .
C58A C 0.2344(6) 0.2372(6) 0.3366(4) 0.057(3) Uani 1 1 d . . . . .
H58A H 0.2128 0.2727 0.3452 0.068 Uiso 1 1 calc R U . . .
C59A C 0.2233(7) 0.1814(7) 0.3571(6) 0.075(4) Uani 1 1 d . . . . .
H59A H 0.1949 0.1792 0.3806 0.089 Uiso 1 1 calc R U . . .
C60A C 0.2528(7) 0.1294(7) 0.3436(5) 0.068(4) Uani 1 1 d . . . . .
H60A H 0.2445 0.0918 0.3578 0.081 Uiso 1 1 calc R U . . .
C61A C 0.2948(6) 0.1317(5) 0.3095(5) 0.058(3) Uani 1 1 d . . . . .
H61A H 0.3139 0.0954 0.2996 0.070 Uiso 1 1 calc R U . . .
C62A C 0.3089(6) 0.1872(5) 0.2896(4) 0.054(3) Uani 1 1 d . . . . .
H62A H 0.3392 0.1890 0.2672 0.064 Uiso 1 1 calc R U . . .
C63A C 0.2277(5) 0.3253(5) 0.2630(4) 0.048(2) Uani 1 1 d . . . . .
C64A C 0.2025(6) 0.3781(6) 0.2757(5) 0.057(3) Uani 1 1 d . . . . .
H64A H 0.2226 0.4034 0.2966 0.068 Uiso 1 1 calc R U . . .
C65A C 0.1458(6) 0.3957(7) 0.2578(6) 0.073(4) Uani 1 1 d . . . . .
H65A H 0.1285 0.4336 0.2660 0.087 Uiso 1 1 calc R U . . .
C66A C 0.1148(7) 0.3578(6) 0.2279(6) 0.069(4) Uani 1 1 d . . . . .
H66A H 0.0768 0.3700 0.2160 0.083 Uiso 1 1 calc R U . . .
C67A C 0.1393(7) 0.3048(6) 0.2165(5) 0.066(4) Uani 1 1 d . . . . .
H67A H 0.1182 0.2788 0.1966 0.080 Uiso 1 1 calc R U . . .
C68A C 0.1957(6) 0.2869(5) 0.2334(5) 0.058(3) Uani 1 1 d . . . . .
H68A H 0.2126 0.2489 0.2250 0.070 Uiso 1 1 calc R U . . .
C69A C 0.3385(5) 0.2981(5) 0.2446(4) 0.049(2) Uani 1 1 d . . . . .
C70A C 0.3260(6) 0.3089(5) 0.1998(4) 0.050(2) Uani 1 1 d . . . . .
H70A H 0.2857 0.3186 0.1908 0.060 Uiso 1 1 calc R U . . .
C71A C 0.3722(8) 0.3056(6) 0.1683(5) 0.072(4) Uani 1 1 d . . . . .
H71A H 0.3625 0.3100 0.1379 0.086 Uiso 1 1 calc R U . . .
C72A C 0.4332(8) 0.2958(7) 0.1810(5) 0.075(4) Uani 1 1 d . . . . .
H72A H 0.4649 0.2951 0.1597 0.090 Uiso 1 1 calc R U . . .
C73A C 0.4458(8) 0.2873(7) 0.2252(5) 0.069(3) Uani 1 1 d . . . . .
H73A H 0.4866 0.2803 0.2344 0.083 Uiso 1 1 calc R U . . .
C74A C 0.3993(6) 0.2890(6) 0.2565(5) 0.061(3) Uani 1 1 d . . . . .
H74A H 0.4092 0.2839 0.2867 0.074 Uiso 1 1 calc R U . . .
Fe1B Fe 0.89845(8) 0.63735(8) 0.55897(7) 0.0527(5) Uani 1 1 d . . . . .
O1B O 0.8534(6) 0.7338(5) 0.4620(4) 0.085(3) Uani 1 1 d . . . . .
O2B O 0.9994(3) 0.8190(3) 0.5043(2) 0.0429(15) Uani 1 1 d . . . . .
O3B O 1.0913(4) 0.8452(4) 0.3518(3) 0.056(2) Uani 1 1 d . . . . .
O4B O 1.0148(3) 0.9076(4) 0.3665(3) 0.0499(18) Uani 1 1 d . . . . .
O5B O 0.9801(4) 0.7470(4) 0.3567(3) 0.059(2) Uani 1 1 d . . . . .
O6B O 0.9961(4) 0.6729(4) 0.4061(3) 0.061(2) Uani 1 1 d . . . . .
O7B O 0.9830(4) 0.7045(4) 0.6546(3) 0.058(2) Uani 1 1 d . . . . .
O8B O 0.8961(4) 0.8417(4) 0.6207(3) 0.056(2) Uani 1 1 d . . . . .
O9B O 0.8659(5) 0.9872(6) 0.7230(6) 0.096(4) Uani 1 1 d . . . . .
O10B O 0.9557(5) 0.9647(4) 0.6923(3) 0.065(2) Uani 1 1 d . . . . .
O11B O 0.9568(5) 0.9194(5) 0.7849(4) 0.073(3) Uani 1 1 d . . . . .
O12B O 0.9231(6) 0.8391(6) 0.8247(4) 0.088(3) Uani 1 1 d . . . . .
N1B N 0.8745(4) 0.7960(4) 0.5189(3) 0.047(2) Uani 1 1 d . . . . .
H1BA H 0.8747 0.8013 0.5477 0.056 Uiso 1 1 calc R U . . .
N2B N 0.9736(3) 0.8419(4) 0.4339(3) 0.0397(17) Uani 1 1 d . . . . .
H2BB H 0.9451 0.8536 0.4153 0.048 Uiso 1 1 calc R U . . .
N3B N 0.7972(4) 0.9605(5) 0.4895(3) 0.050(2) Uani 1 1 d . . . . .
N4B N 0.7267(5) 0.9188(4) 0.5335(4) 0.054(2) Uani 1 1 d . . . . .
N5B N 0.9990(4) 0.7700(4) 0.5981(3) 0.0410(18) Uani 1 1 d . . . . .
H5BB H 1.0044 0.7763 0.5697 0.049 Uiso 1 1 calc R U . . .
N6B N 0.9381(4) 0.8490(4) 0.6892(3) 0.0452(19) Uani 1 1 d . . . . .
H6BA H 0.9687 0.8366 0.7055 0.054 Uiso 1 1 calc R U . . .
N7B N 1.1416(4) 0.8670(4) 0.6233(3) 0.0428(18) Uani 1 1 d . . . . .
N8B N 1.1774(4) 0.8576(4) 0.5545(3) 0.0408(17) Uani 1 1 d . . . . .
C1B C 0.8374(5) 0.6927(6) 0.5354(5) 0.057(3) Uani 1 1 d . . . . .
C2B C 0.8202(6) 0.6364(7) 0.5231(7) 0.076(4) Uani 1 1 d . . . . .
H2BA H 0.8158 0.6215 0.4921 0.091 Uiso 1 1 calc R U . . .
C3B C 0.8139(6) 0.6005(7) 0.5619(6) 0.070(4) Uani 1 1 d . . . . .
H3BA H 0.8035 0.5562 0.5635 0.085 Uiso 1 1 calc R U . . .
C4B C 0.8227(7) 0.6410(6) 0.5981(6) 0.072(4) Uani 1 1 d . . . . .
H4BA H 0.8214 0.6290 0.6299 0.086 Uiso 1 1 calc R U . . .
C5B C 0.8376(5) 0.7000(6) 0.5824(5) 0.059(3) Uani 1 1 d . . . . .
H5BA H 0.8460 0.7376 0.5998 0.071 Uiso 1 1 calc R U . . .
C6B C 0.9804(5) 0.6633(5) 0.5815(4) 0.049(2) Uani 1 1 d . . . . .
C7B C 0.9800(6) 0.6645(5) 0.5353(4) 0.054(3) Uani 1 1 d . . . . .
H7BA H 0.9879 0.7008 0.5162 0.065 Uiso 1 1 calc R U . . .
C8B C 0.9690(6) 0.6046(6) 0.5208(6) 0.067(4) Uani 1 1 d . . . . .
H8BA H 0.9658 0.5914 0.4893 0.080 Uiso 1 1 calc R U . . .
C9B C 0.9606(7) 0.5669(6) 0.5581(6) 0.070(4) Uani 1 1 d . . . . .
H9BA H 0.9498 0.5227 0.5569 0.083 Uiso 1 1 calc R U . . .
C10B C 0.9667(6) 0.6014(5) 0.5973(6) 0.062(3) Uani 1 1 d . . . . .
H10B H 0.9641 0.5868 0.6285 0.075 Uiso 1 1 calc R U . . .
C11B C 0.8551(6) 0.7425(6) 0.5015(5) 0.061(3) Uani 1 1 d . . . . .
C12B C 0.8953(4) 0.8458(5) 0.4892(4) 0.043(2) Uani 1 1 d . . . . .
H12B H 0.8692 0.8474 0.4622 0.051 Uiso 1 1 calc R U . . .
C13B C 0.9613(4) 0.8340(5) 0.4765(3) 0.040(2) Uani 1 1 d . . . . .
C14B C 1.0361(4) 0.8306(5) 0.4189(3) 0.040(2) Uani 1 1 d . . . . .
H14B H 1.0640 0.8495 0.4410 0.048 Uiso 1 1 calc R U . . .
C15B C 1.0492(5) 0.8601(5) 0.3752(3) 0.043(2) Uani 1 1 d . . . . .
C16B C 1.0283(7) 0.9420(7) 0.3254(5) 0.065(3) Uani 1 1 d . . . . .
H16D H 0.9998 0.9761 0.3227 0.098 Uiso 1 1 calc R U . . .
H16E H 1.0700 0.9577 0.3266 0.098 Uiso 1 1 calc R U . . .
H16F H 1.0239 0.9150 0.2999 0.098 Uiso 1 1 calc R U . . .
C17B C 1.0496(4) 0.7619(5) 0.4182(3) 0.042(2) Uani 1 1 d . . . . .
H17C H 1.0913 0.7551 0.4067 0.050 Uiso 1 1 calc R U . . .
H17D H 1.0480 0.7458 0.4487 0.050 Uiso 1 1 calc R U . . .
C18B C 1.0046(6) 0.7280(6) 0.3899(4) 0.052(3) Uani 1 1 d . . . . .
C19B C 0.9520(10) 0.6359(8) 0.3826(7) 0.092(6) Uani 1 1 d . . . . .
H19D H 0.9486 0.5961 0.3969 0.138 Uiso 1 1 calc R U . . .
H19E H 0.9123 0.6562 0.3831 0.138 Uiso 1 1 calc R U . . .
H19F H 0.9652 0.6305 0.3520 0.138 Uiso 1 1 calc R U . . .
C20B C 0.8915(4) 0.9058(5) 0.5141(3) 0.043(2) Uani 1 1 d . . . . .
H20C H 0.9130 0.9381 0.4975 0.051 Uiso 1 1 calc R U . . .
H20D H 0.9108 0.9017 0.5434 0.051 Uiso 1 1 calc R U . . .
C21B C 0.8245(5) 0.9217(5) 0.5190(4) 0.049(2) Uani 1 1 d . . . . .
C22B C 0.7842(5) 0.8966(5) 0.5472(4) 0.050(2) Uani 1 1 d . . . . .
H22B H 0.7926 0.8699 0.5711 0.061 Uiso 1 1 calc R U . . .
C23B C 0.7382(6) 0.9582(6) 0.4996(5) 0.058(3) Uani 1 1 d . . . . .
H23B H 0.7077 0.9813 0.4850 0.070 Uiso 1 1 calc R U . . .
C24B C 0.6688(5) 0.9016(6) 0.5555(4) 0.053(3) Uani 1 1 d . . . . .
C25B C 0.6149(6) 0.9380(6) 0.5338(5) 0.059(3) Uani 1 1 d . . . . .
C26B C 0.5778(6) 0.9745(7) 0.5577(7) 0.077(4) Uani 1 1 d . . . . .
H26B H 0.5845 0.9809 0.5883 0.092 Uiso 1 1 calc R U . . .
C27B C 0.5294(7) 1.0023(7) 0.5359(9) 0.083(5) Uani 1 1 d . . . . .
H27B H 0.5039 1.0297 0.5516 0.099 Uiso 1 1 calc R U . . .
C28B C 0.5183(7) 0.9917(8) 0.4941(10) 0.093(7) Uani 1 1 d . . . . .
H28B H 0.4843 1.0112 0.4809 0.111 Uiso 1 1 calc R U . . .
C29B C 0.5539(7) 0.9530(7) 0.4677(8) 0.088(6) Uani 1 1 d . . . . .
H29B H 0.5448 0.9450 0.4377 0.106 Uiso 1 1 calc R U . . .
C30B C 0.6054(6) 0.9262(6) 0.4899(5) 0.063(3) Uani 1 1 d . . . . .
H30B H 0.6326 0.9006 0.4742 0.076 Uiso 1 1 calc R U . . .
C31B C 0.6800(5) 0.9183(7) 0.6046(5) 0.064(3) Uani 1 1 d . . . . .
C32B C 0.6836(8) 0.8705(9) 0.6368(6) 0.082(4) Uani 1 1 d . . . . .
H32B H 0.6745 0.8297 0.6289 0.099 Uiso 1 1 calc R U . . .
C33B C 0.7012(11) 0.8852(13) 0.6809(7) 0.105(6) Uani 1 1 d . . . . .
H33B H 0.7041 0.8537 0.7022 0.126 Uiso 1 1 calc R U . . .
C34B C 0.7134(11) 0.9420(15) 0.6925(7) 0.113(8) Uani 1 1 d . . . . .
H34B H 0.7258 0.9509 0.7218 0.135 Uiso 1 1 calc R U . . .
C35B C 0.7082(8) 0.9875(11) 0.6626(6) 0.090(6) Uani 1 1 d . . . . .
H35B H 0.7142 1.0285 0.6714 0.108 Uiso 1 1 calc R U . . .
C36B C 0.6933(8) 0.9732(9) 0.6174(7) 0.086(5) Uani 1 1 d . . . . .
H36B H 0.6932 1.0051 0.5962 0.104 Uiso 1 1 calc R U . . .
C37B C 0.6536(6) 0.8355(7) 0.5498(5) 0.063(3) Uani 1 1 d . . . . .
C38B C 0.5969(6) 0.8157(7) 0.5638(5) 0.066(3) Uani 1 1 d . . . . .
H38B H 0.5686 0.8442 0.5754 0.079 Uiso 1 1 calc R U . . .
C39B C 0.5806(10) 0.7536(8) 0.5610(7) 0.092(5) Uani 1 1 d . . . . .
H39B H 0.5420 0.7410 0.5717 0.110 Uiso 1 1 calc R U . . .
C40B C 0.6187(7) 0.7110(7) 0.5432(6) 0.073(4) Uani 1 1 d . . . . .
H40B H 0.6073 0.6693 0.5417 0.088 Uiso 1 1 calc R U . . .
C41B C 0.6759(9) 0.7311(8) 0.5273(11) 0.110(8) Uani 1 1 d . . . . .
H41B H 0.7038 0.7033 0.5143 0.132 Uiso 1 1 calc R U . . .
C42B C 0.6904(8) 0.7933(8) 0.5312(7) 0.080(4) Uani 1 1 d . . . . .
H42B H 0.7286 0.8065 0.5200 0.096 Uiso 1 1 calc R U . . .
C43B C 0.9874(5) 0.7136(5) 0.6139(4) 0.046(2) Uani 1 1 d . . . . .
C44B C 1.0022(5) 0.8196(5) 0.6295(3) 0.044(2) Uani 1 1 d . . . . .
H44B H 1.0282 0.8074 0.6551 0.053 Uiso 1 1 calc R U . . .
C45B C 0.9396(5) 0.8359(5) 0.6456(4) 0.043(2) Uani 1 1 d . . . . .
C46B C 0.8892(5) 0.8824(6) 0.7108(5) 0.058(3) Uani 1 1 d . . . . .
H46B H 0.8515 0.8751 0.6930 0.070 Uiso 1 1 calc R U . . .
C47B C 0.9008(7) 0.9500(7) 0.7098(6) 0.070(4) Uani 1 1 d . . . . .
C48B C 0.9772(10) 1.0299(7) 0.6976(7) 0.085(5) Uani 1 1 d . . . . .
H48D H 1.0171 1.0347 0.6837 0.128 Uiso 1 1 calc R U . . .
H48E H 0.9479 1.0574 0.6836 0.128 Uiso 1 1 calc R U . . .
H48F H 0.9803 1.0397 0.7291 0.128 Uiso 1 1 calc R U . . .
C49B C 0.8760(7) 0.8599(7) 0.7569(6) 0.073(4) Uani 1 1 d . . . . .
H49C H 0.8363 0.8768 0.7665 0.088 Uiso 1 1 calc R U . . .
H49D H 0.8720 0.8151 0.7560 0.088 Uiso 1 1 calc R U . . .
C50B C 0.9219(6) 0.8759(6) 0.7895(5) 0.060(3) Uani 1 1 d . . . . .
C51B C 0.9661(13) 0.8535(11) 0.8586(6) 0.108(7) Uani 1 1 d . . . . .
H51D H 0.9629 0.8237 0.8825 0.162 Uiso 1 1 calc R U . . .
H51E H 1.0074 0.8526 0.8463 0.162 Uiso 1 1 calc R U . . .
H51F H 0.9576 0.8943 0.8702 0.162 Uiso 1 1 calc R U . . .
C52B C 1.0283(5) 0.8766(5) 0.6082(4) 0.044(2) Uani 1 1 d . . . . .
H52C H 1.0030 0.8871 0.5823 0.052 Uiso 1 1 calc R U . . .
H52D H 1.0251 0.9106 0.6294 0.052 Uiso 1 1 calc R U . . .
C53B C 1.0931(5) 0.8714(4) 0.5936(4) 0.041(2) Uani 1 1 d . . . . .
C54B C 1.1136(4) 0.8653(5) 0.5515(3) 0.042(2) Uani 1 1 d . . . . .
H54B H 1.0899 0.8661 0.5253 0.051 Uiso 1 1 calc R U . . .
C55B C 1.1920(5) 0.8586(5) 0.5992(4) 0.044(2) Uani 1 1 d . . . . .
H55B H 1.2319 0.8540 0.6109 0.053 Uiso 1 1 calc R U . . .
C56B C 1.2153(5) 0.8497(6) 0.5148(4) 0.048(2) Uani 1 1 d . . . . .
C57B C 1.2829(5) 0.8509(6) 0.5295(4) 0.052(3) Uani 1 1 d . . . . .
C58B C 1.3074(6) 0.8037(6) 0.5513(6) 0.068(4) Uani 1 1 d . . . . .
H58B H 1.2807 0.7718 0.5599 0.082 Uiso 1 1 calc R U . . .
C59B C 1.3691(7) 0.7974(9) 0.5622(7) 0.083(5) Uani 1 1 d . . . . .
H59B H 1.3845 0.7633 0.5779 0.100 Uiso 1 1 calc R U . . .
C60B C 1.4062(6) 0.8459(8) 0.5480(6) 0.071(4) Uani 1 1 d . . . . .
H60B H 1.4486 0.8449 0.5541 0.085 Uiso 1 1 calc R U . . .
C61B C 1.3826(7) 0.8939(9) 0.5260(6) 0.074(4) Uani 1 1 d . . . . .
H61B H 1.4087 0.9269 0.5187 0.089 Uiso 1 1 calc R U . . .
C62B C 1.3228(6) 0.8972(7) 0.5138(5) 0.059(3) Uani 1 1 d . . . . .
H62B H 1.3084 0.9291 0.4955 0.071 Uiso 1 1 calc R U . . .
C63B C 1.2026(5) 0.7850(5) 0.4953(4) 0.047(2) Uani 1 1 d . . . . .
C64B C 1.1560(5) 0.7488(5) 0.5112(4) 0.045(2) Uani 1 1 d . . . . .
H64B H 1.1324 0.7622 0.5356 0.054 Uiso 1 1 calc R U . . .
C65B C 1.1433(5) 0.6913(5) 0.4911(4) 0.049(2) Uani 1 1 d . . . . .
H65B H 1.1113 0.6660 0.5015 0.058 Uiso 1 1 calc R U . . .
C66B C 1.1805(5) 0.6732(5) 0.4548(4) 0.047(2) Uani 1 1 d . . . . .
H66B H 1.1724 0.6360 0.4400 0.057 Uiso 1 1 calc R U . . .
C67B C 1.2263(5) 0.7080(6) 0.4418(4) 0.055(3) Uani 1 1 d . . . . .
H67B H 1.2514 0.6944 0.4182 0.067 Uiso 1 1 calc R U . . .
C68B C 1.2391(5) 0.7652(6) 0.4619(4) 0.049(2) Uani 1 1 d . . . . .
H68B H 1.2725 0.7891 0.4522 0.059 Uiso 1 1 calc R U . . .
C69B C 1.2002(5) 0.9016(5) 0.4840(4) 0.050(3) Uani 1 1 d . . . . .
C70B C 1.1907(5) 0.8929(6) 0.4388(4) 0.056(3) Uani 1 1 d . . . . .
H70B H 1.1916 0.8529 0.4270 0.067 Uiso 1 1 calc R U . . .
C71B C 1.1800(7) 0.9422(7) 0.4109(4) 0.066(3) Uani 1 1 d . . . . .
H71B H 1.1747 0.9356 0.3802 0.079 Uiso 1 1 calc R U . . .
C72B C 1.1770(6) 1.0012(8) 0.4277(5) 0.066(3) Uani 1 1 d . . . . .
H72B H 1.1698 1.0347 0.4087 0.080 Uiso 1 1 calc R U . . .
C73B C 1.1846(7) 1.0104(7) 0.4731(5) 0.067(3) Uani 1 1 d . . . . .
H73B H 1.1811 1.0503 0.4850 0.081 Uiso 1 1 calc R U . . .
C74B C 1.1976(6) 0.9602(6) 0.5018(5) 0.059(3) Uani 1 1 d . . . . .
H74B H 1.2043 0.9667 0.5324 0.071 Uiso 1 1 calc R U . . .
N1S N 0.6372(11) 0.9922(8) 0.9402(8) 0.119(7) Uani 1 1 d . . . . .
C1S C 0.6245(8) 0.9960(7) 0.9025(6) 0.074(4) Uani 1 1 d . . . . .
C2S C 0.6085(18) 1.0004(11) 0.8559(9) 0.135(11) Uani 1 1 d . . . . .
H2S1 H 0.6125 0.9603 0.8420 0.202 Uiso 1 1 calc R U . . .
H2S2 H 0.6359 1.0292 0.8412 0.202 Uiso 1 1 calc R U . . .
H2S3 H 0.5664 1.0146 0.8530 0.202 Uiso 1 1 calc R U . . .
N2S N 0.7289(19) 1.0318(13) 0.7970(12) 0.178(14) Uani 1 1 d . . . . .
C3S C 0.7709(12) 1.0660(12) 0.7840(9) 0.116(8) Uani 1 1 d . . . . .
C4S C 0.8066(9) 1.1087(7) 0.7660(8) 0.091(6) Uani 1 1 d . . . . .
H4S1 H 0.8104 1.1013 0.7342 0.136 Uiso 1 1 calc R U . . .
H4S2 H 0.8470 1.1071 0.7796 0.136 Uiso 1 1 calc R U . . .
H4S3 H 0.7887 1.1489 0.7709 0.136 Uiso 1 1 calc R U . . .
N3S N 0.6299(11) 0.5858(10) 0.4596(8) 0.116(6) Uani 1 1 d . . . . .
C5S C 0.5888(11) 0.5512(9) 0.4528(6) 0.088(6) Uani 1 1 d . . . . .
C6S C 0.5423(7) 0.5124(8) 0.4449(6) 0.075(4) Uani 1 1 d . . . . .
H6S1 H 0.5582 0.4709 0.4419 0.113 Uiso 1 1 calc R U . . .
H6S2 H 0.5215 0.5242 0.4177 0.113 Uiso 1 1 calc R U . . .
H6S3 H 0.5134 0.5138 0.4696 0.113 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1A C1A 2.004(11) . ?
Fe1A C10A 2.027(13) . ?
Fe1A C3A 2.028(12) . ?
Fe1A C6A 2.033(11) . ?
Fe1A C5A 2.035(11) . ?
Fe1A C9A 2.054(11) . ?
Fe1A C2A 2.055(13) . ?
Fe1A C8A 2.057(12) . ?
Fe1A C7A 2.058(13) . ?
Fe1A C4A 2.086(13) . ?
O1A C11A 1.230(14) . ?
O2A C13A 1.247(12) . ?
O3A C15A 1.231(14) . ?
O4A C15A 1.288(15) . ?
O4A C16A 1.463(15) . ?
O5A C18A 1.194(16) . ?
O6A C18A 1.310(18) . ?
O6A C19A 1.50(3) . ?
O7A C43A 1.283(13) . ?
O8A C45A 1.250(12) . ?
O9A C47A 1.189(16) . ?
O10A C47A 1.314(16) . ?
O10A C48A 1.458(17) . ?
O11A C50A 1.190(15) . ?
O12A C50A 1.394(12) . ?
O12A C51A 1.479(19) . ?
N1A C11A 1.338(14) . ?
N1A C12A 1.443(13) . ?
N1A H1A 0.8800 . ?
N2A C13A 1.340(12) . ?
N2A C14A 1.468(12) . ?
N2A H2AB 0.8800 . ?
N3A C23A 1.329(15) . ?
N3A C21A 1.397(14) . ?
N4A C23A 1.382(14) . ?
N4A C22A 1.383(14) . ?
N4A C24A 1.488(13) . ?
N5A C43A 1.343(13) . ?
N5A C44A 1.461(12) . ?
N5A H5AB 0.8800 . ?
N6A C45A 1.306(13) . ?
N6A C46A 1.466(14) . ?
N6A H6AA 0.8800 . ?
N7A C55A 1.324(14) . ?
N7A C53A 1.393(13) . ?
N8A C55A 1.370(13) . ?
N8A C54A 1.383(13) . ?
N8A C56A 1.496(13) . ?
C1A C5A 1.401(17) . ?
C1A C2A 1.439(17) . ?
C1A C11A 1.474(15) . ?
C2A C3A 1.461(19) . ?
C2A H2AA 1.0000 . ?
C3A C4A 1.441(19) . ?
C3A H3AA 1.0000 . ?
C4A C5A 1.469(15) . ?
C4A H4AA 1.0000 . ?
C5A H5AA 1.0000 . ?
C6A C10A 1.399(17) . ?
C6A C7A 1.410(16) . ?
C6A C43A 1.484(14) . ?
C7A C8A 1.426(17) . ?
C7A H7AA 1.0000 . ?
C8A C9A 1.451(19) . ?
C8A H8AA 1.0000 . ?
C9A C10A 1.457(16) . ?
C9A H9AA 1.0000 . ?
C10A H10A 1.0000 . ?
C12A C20A 1.512(14) . ?
C12A C13A 1.517(13) . ?
C12A H12A 1.0000 . ?
C14A C15A 1.484(16) . ?
C14A C17A 1.525(18) . ?
C14A H14A 1.0000 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A C18A 1.513(19) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C20A C21A 1.503(14) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C21A C22A 1.363(15) . ?
C22A H22A 0.9500 . ?
C23A H23A 0.9500 . ?
C24A C31A 1.490(18) . ?
C24A C25A 1.548(17) . ?
C24A C37A 1.553(15) . ?
C25A C26A 1.391(18) . ?
C25A C30A 1.39(2) . ?
C26A C27A 1.37(2) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.40(2) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.33(3) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.43(3) . ?
C29A H29A 0.9500 . ?
C30A H30A 0.9500 . ?
C31A C36A 1.35(2) . ?
C31A C32A 1.421(17) . ?
C32A C33A 1.41(2) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.38(3) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.39(2) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.40(2) . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
C37A C42A 1.35(2) . ?
C37A C38A 1.39(2) . ?
C38A C39A 1.43(2) . ?
C38A H38A 0.9500 . ?
C39A C40A 1.33(4) . ?
C39A H39A 0.9500 . ?
C40A C41A 1.33(4) . ?
C40A H40A 0.9500 . ?
C41A C42A 1.43(2) . ?
C41A H41A 0.9500 . ?
C42A H42A 0.9500 . ?
C44A C45A 1.527(13) . ?
C44A C52A 1.555(12) . ?
C44A H44A 1.0000 . ?
C46A C47A 1.519(16) . ?
C46A C49A 1.520(14) . ?
C46A H46A 1.0000 . ?
C48A H48A 0.9800 . ?
C48A H48B 0.9800 . ?
C48A H48C 0.9800 . ?
C49A C50A 1.482(16) . ?
C49A H49A 0.9900 . ?
C49A H49B 0.9900 . ?
C51A H51A 0.9800 . ?
C51A H51B 0.9800 . ?
C51A H51C 0.9800 . ?
C52A C53A 1.478(14) . ?
C52A H52A 0.9900 . ?
C52A H52B 0.9900 . ?
C53A C54A 1.362(14) . ?
C54A H54A 0.9500 . ?
C55A H55A 0.9500 . ?
C56A C69A 1.508(17) . ?
C56A C57A 1.538(14) . ?
C56A C63A 1.549(15) . ?
C57A C62A 1.389(17) . ?
C57A C58A 1.421(18) . ?
C58A C59A 1.397(19) . ?
C58A H58A 0.9500 . ?
C59A C60A 1.38(3) . ?
C59A H59A 0.9500 . ?
C60A C61A 1.39(2) . ?
C60A H60A 0.9500 . ?
C61A C62A 1.395(18) . ?
C61A H61A 0.9500 . ?
C62A H62A 0.9500 . ?
C63A C64A 1.342(18) . ?
C63A C68A 1.418(17) . ?
C64A C65A 1.41(2) . ?
C64A H64A 0.9500 . ?
C65A C66A 1.41(2) . ?
C65A H65A 0.9500 . ?
C66A C67A 1.33(2) . ?
C66A H66A 0.9500 . ?
C67A C68A 1.397(19) . ?
C67A H67A 0.9500 . ?
C68A H68A 0.9500 . ?
C69A C74A 1.398(19) . ?
C69A C70A 1.407(17) . ?
C70A C71A 1.40(2) . ?
C70A H70A 0.9500 . ?
C71A C72A 1.41(3) . ?
C71A H71A 0.9500 . ?
C72A C73A 1.38(2) . ?
C72A H72A 0.9500 . ?
C73A C74A 1.40(2) . ?
C73A H73A 0.9500 . ?
C74A H74A 0.9500 . ?
Fe1B C1B 1.947(14) . ?
Fe1B C6B 2.009(12) . ?
Fe1B C7B 2.021(12) . ?
Fe1B C3B 2.029(12) . ?
Fe1B C2B 2.035(15) . ?
Fe1B C4B 2.046(16) . ?
Fe1B C5B 2.046(14) . ?
Fe1B C10B 2.056(15) . ?
Fe1B C8B 2.065(15) . ?
Fe1B C9B 2.065(15) . ?
O1B C11B 1.22(2) . ?
O2B C13B 1.234(13) . ?
O3B C15B 1.210(14) . ?
O4B C15B 1.316(14) . ?
O4B C16B 1.487(14) . ?
O5B C18B 1.217(15) . ?
O6B C18B 1.320(16) . ?
O6B C19B 1.451(17) . ?
O7B C43B 1.256(15) . ?
O8B C45B 1.225(14) . ?
O9B C47B 1.190(18) . ?
O10B C47B 1.359(19) . ?
O10B C48B 1.517(17) . ?
O11B C50B 1.235(17) . ?
O12B C50B 1.34(2) . ?
O12B C51B 1.43(3) . ?
N1B C11B 1.358(17) . ?
N1B C12B 1.490(14) . ?
N1B H1BA 0.8800 . ?
N2B C13B 1.331(14) . ?
N2B C14B 1.469(12) . ?
N2B H2BB 0.8800 . ?
N3B C23B 1.335(16) . ?
N3B C21B 1.374(16) . ?
N4B C23B 1.366(18) . ?
N4B C22B 1.417(16) . ?
N4B C24B 1.488(16) . ?
N5B C43B 1.351(14) . ?
N5B C44B 1.451(13) . ?
N5B H5BB 0.8800 . ?
N6B C45B 1.354(14) . ?
N6B C46B 1.457(14) . ?
N6B H6BA 0.8800 . ?
N7B C55B 1.340(15) . ?
N7B C53B 1.399(14) . ?
N8B C55B 1.395(13) . ?
N8B C54B 1.414(14) . ?
N8B C56B 1.473(13) . ?
C1B C2B 1.35(2) . ?
C1B C5B 1.43(2) . ?
C1B C11B 1.55(2) . ?
C2B C3B 1.42(3) . ?
C2B H2BA 1.0000 . ?
C3B C4B 1.43(3) . ?
C3B H3BA 1.0000 . ?
C4B C5B 1.419(19) . ?
C4B H4BA 1.0000 . ?
C5B H5BA 1.0000 . ?
C6B C7B 1.400(19) . ?
C6B C10B 1.473(17) . ?
C6B C43B 1.487(17) . ?
C7B C8B 1.408(17) . ?
C7B H7BA 1.0000 . ?
C8B C9B 1.41(2) . ?
C8B H8BA 1.0000 . ?
C9B C10B 1.42(2) . ?
C9B H9BA 1.0000 . ?
C10B H10B 1.0000 . ?
C12B C20B 1.520(16) . ?
C12B C13B 1.524(13) . ?
C12B H12B 1.0000 . ?
C14B C15B 1.503(13) . ?
C14B C17B 1.540(16) . ?
C14B H14B 1.0000 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17B C18B 1.508(16) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20B C21B 1.521(13) . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
C21B C22B 1.351(17) . ?
C22B H22B 0.9500 . ?
C23B H23B 0.9500 . ?
C24B C37B 1.50(2) . ?
C24B C31B 1.55(2) . ?
C24B C25B 1.572(18) . ?
C25B C26B 1.35(2) . ?
C25B C30B 1.37(2) . ?
C26B C27B 1.39(3) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.31(3) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.40(3) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.44(2) . ?
C29B H29B 0.9500 . ?
C30B H30B 0.9500 . ?
C31B C36B 1.30(2) . ?
C31B C32B 1.44(2) . ?
C32B C33B 1.43(3) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.33(4) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.35(4) . ?
C34B H34B 0.9500 . ?
C35B C36B 1.45(3) . ?
C35B H35B 0.9500 . ?
C36B H36B 0.9500 . ?
C37B C42B 1.36(2) . ?
C37B C38B 1.39(2) . ?
C38B C39B 1.41(3) . ?
C38B H38B 0.9500 . ?
C39B C40B 1.37(3) . ?
C39B H39B 0.9500 . ?
C40B C41B 1.42(3) . ?
C40B H40B 0.9500 . ?
C41B C42B 1.41(3) . ?
C41B H41B 0.9500 . ?
C42B H42B 0.9500 . ?
C44B C45B 1.503(16) . ?
C44B C52B 1.521(14) . ?
C44B H44B 1.0000 . ?
C46B C47B 1.51(2) . ?
C46B C49B 1.51(2) . ?
C46B H46B 1.0000 . ?
C48B H48D 0.9800 . ?
C48B H48E 0.9800 . ?
C48B H48F 0.9800 . ?
C49B C50B 1.46(2) . ?
C49B H49C 0.9900 . ?
C49B H49D 0.9900 . ?
C51B H51D 0.9800 . ?
C51B H51E 0.9800 . ?
C51B H51F 0.9800 . ?
C52B C53B 1.495(15) . ?
C52B H52C 0.9900 . ?
C52B H52D 0.9900 . ?
C53B C54B 1.360(15) . ?
C54B H54B 0.9500 . ?
C55B H55B 0.9500 . ?
C56B C69B 1.512(17) . ?
C56B C57B 1.551(15) . ?
C56B C63B 1.565(15) . ?
C57B C58B 1.34(2) . ?
C57B C62B 1.426(18) . ?
C58B C59B 1.40(2) . ?
C58B H58B 0.9500 . ?
C59B C60B 1.41(3) . ?
C59B H59B 0.9500 . ?
C60B C61B 1.35(3) . ?
C60B H60B 0.9500 . ?
C61B C62B 1.37(2) . ?
C61B H61B 0.9500 . ?
C62B H62B 0.9500 . ?
C63B C68B 1.363(16) . ?
C63B C64B 1.384(17) . ?
C64B C65B 1.432(16) . ?
C64B H64B 0.9500 . ?
C65B C66B 1.426(16) . ?
C65B H65B 0.9500 . ?
C66B C67B 1.324(19) . ?
C66B H66B 0.9500 . ?
C67B C68B 1.427(17) . ?
C67B H67B 0.9500 . ?
C68B H68B 0.9500 . ?
C69B C74B 1.397(19) . ?
C69B C70B 1.402(18) . ?
C70B C71B 1.40(2) . ?
C70B H70B 0.9500 . ?
C71B C72B 1.39(2) . ?
C71B H71B 0.9500 . ?
C72B C73B 1.40(2) . ?
C72B H72B 0.9500 . ?
C73B C74B 1.43(2) . ?
C73B H73B 0.9500 . ?
C74B H74B 0.9500 . ?
N1S C1S 1.18(3) . ?
C1S C2S 1.46(3) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
N2S C3S 1.25(4) . ?
C3S C4S 1.34(3) . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 0.9800 . ?
N3S C5S 1.20(3) . ?
C5S C6S 1.35(3) . ?
C6S H6S1 0.9800 . ?
C6S H6S2 0.9800 . ?
C6S H6S3 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1A Fe1A C10A 160.8(4) . . ?
C1A Fe1A C3A 69.3(5) . . ?
C10A Fe1A C3A 121.9(5) . . ?
C1A Fe1A C6A 124.3(4) . . ?
C10A Fe1A C6A 40.3(4) . . ?
C3A Fe1A C6A 158.6(5) . . ?
C1A Fe1A C5A 40.6(5) . . ?
C10A Fe1A C5A 124.9(5) . . ?
C3A Fe1A C5A 69.3(5) . . ?
C6A Fe1A C5A 109.1(4) . . ?
C1A Fe1A C9A 156.0(5) . . ?
C10A Fe1A C9A 41.8(5) . . ?
C3A Fe1A C9A 104.7(5) . . ?
C6A Fe1A C9A 69.5(4) . . ?
C5A Fe1A C9A 160.9(5) . . ?
C1A Fe1A C2A 41.5(5) . . ?
C10A Fe1A C2A 157.1(5) . . ?
C3A Fe1A C2A 41.9(5) . . ?
C6A Fe1A C2A 159.1(5) . . ?
C5A Fe1A C2A 69.9(5) . . ?
C9A Fe1A C2A 118.5(5) . . ?
C1A Fe1A C8A 120.7(5) . . ?
C10A Fe1A C8A 68.8(5) . . ?
C3A Fe1A C8A 121.6(5) . . ?
C6A Fe1A C8A 68.4(4) . . ?
C5A Fe1A C8A 157.2(4) . . ?
C9A Fe1A C8A 41.3(5) . . ?
C2A Fe1A C8A 104.1(5) . . ?
C1A Fe1A C7A 107.5(4) . . ?
C10A Fe1A C7A 68.0(5) . . ?
C3A Fe1A C7A 158.6(5) . . ?
C6A Fe1A C7A 40.3(5) . . ?
C5A Fe1A C7A 122.8(4) . . ?
C9A Fe1A C7A 69.2(5) . . ?
C2A Fe1A C7A 121.6(5) . . ?
C8A Fe1A C7A 40.6(5) . . ?
C1A Fe1A C4A 69.4(5) . . ?
C10A Fe1A C4A 107.9(5) . . ?
C3A Fe1A C4A 41.0(5) . . ?
C6A Fe1A C4A 123.5(5) . . ?
C5A Fe1A C4A 41.7(4) . . ?
C9A Fe1A C4A 122.1(5) . . ?
C2A Fe1A C4A 70.4(6) . . ?
C8A Fe1A C4A 158.7(5) . . ?
C7A Fe1A C4A 159.4(5) . . ?
C15A O4A C16A 116.5(9) . . ?
C18A O6A C19A 114.7(16) . . ?
C47A O10A C48A 115.9(11) . . ?
C50A O12A C51A 112.3(12) . . ?
C11A N1A C12A 119.7(8) . . ?
C11A N1A H1A 120.1 . . ?
C12A N1A H1A 120.1 . . ?
C13A N2A C14A 120.6(8) . . ?
C13A N2A H2AB 119.7 . . ?
C14A N2A H2AB 119.7 . . ?
C23A N3A C21A 105.8(9) . . ?
C23A N4A C22A 106.8(8) . . ?
C23A N4A C24A 124.8(9) . . ?
C22A N4A C24A 127.6(9) . . ?
C43A N5A C44A 118.2(8) . . ?
C43A N5A H5AB 120.9 . . ?
C44A N5A H5AB 120.9 . . ?
C45A N6A C46A 120.8(9) . . ?
C45A N6A H6AA 119.6 . . ?
C46A N6A H6AA 119.6 . . ?
C55A N7A C53A 104.6(8) . . ?
C55A N8A C54A 107.3(8) . . ?
C55A N8A C56A 128.6(8) . . ?
C54A N8A C56A 123.4(8) . . ?
C5A C1A C2A 111.1(10) . . ?
C5A C1A C11A 127.8(10) . . ?
C2A C1A C11A 121.0(11) . . ?
C5A C1A Fe1A 70.9(6) . . ?
C2A C1A Fe1A 71.2(7) . . ?
C11A C1A Fe1A 121.9(7) . . ?
C1A C2A C3A 104.4(11) . . ?
C1A C2A Fe1A 67.3(7) . . ?
C3A C2A Fe1A 68.1(7) . . ?
C1A C2A H2AA 127.8 . . ?
C3A C2A H2AA 127.8 . . ?
Fe1A C2A H2AA 127.8 . . ?
C4A C3A C2A 110.7(10) . . ?
C4A C3A Fe1A 71.7(7) . . ?
C2A C3A Fe1A 70.0(7) . . ?
C4A C3A H3AA 124.7 . . ?
C2A C3A H3AA 124.7 . . ?
Fe1A C3A H3AA 124.7 . . ?
C3A C4A C5A 105.1(11) . . ?
C3A C4A Fe1A 67.4(7) . . ?
C5A C4A Fe1A 67.3(6) . . ?
C3A C4A H4AA 127.4 . . ?
C5A C4A H4AA 127.4 . . ?
Fe1A C4A H4AA 127.4 . . ?
C1A C5A C4A 108.6(11) . . ?
C1A C5A Fe1A 68.5(7) . . ?
C4A C5A Fe1A 71.0(7) . . ?
C1A C5A H5AA 125.7 . . ?
C4A C5A H5AA 125.7 . . ?
Fe1A C5A H5AA 125.7 . . ?
C10A C6A C7A 108.7(10) . . ?
C10A C6A C43A 123.6(10) . . ?
C7A C6A C43A 127.6(10) . . ?
C10A C6A Fe1A 69.6(7) . . ?
C7A C6A Fe1A 70.8(7) . . ?
C43A C6A Fe1A 122.6(8) . . ?
C6A C7A C8A 108.3(11) . . ?
C6A C7A Fe1A 68.9(7) . . ?
C8A C7A Fe1A 69.7(7) . . ?
C6A C7A H7AA 125.8 . . ?
C8A C7A H7AA 125.8 . . ?
Fe1A C7A H7AA 125.8 . . ?
C7A C8A C9A 108.5(11) . . ?
C7A C8A Fe1A 69.7(7) . . ?
C9A C8A Fe1A 69.2(7) . . ?
C7A C8A H8AA 125.7 . . ?
C9A C8A H8AA 125.7 . . ?
Fe1A C8A H8AA 125.7 . . ?
C8A C9A C10A 105.1(9) . . ?
C8A C9A Fe1A 69.5(6) . . ?
C10A C9A Fe1A 68.1(6) . . ?
C8A C9A H9AA 127.4 . . ?
C10A C9A H9AA 127.4 . . ?
Fe1A C9A H9AA 127.4 . . ?
C6A C10A C9A 109.4(11) . . ?
C6A C10A Fe1A 70.1(7) . . ?
C9A C10A Fe1A 70.1(7) . . ?
C6A C10A H10A 125.3 . . ?
C9A C10A H10A 125.3 . . ?
Fe1A C10A H10A 125.3 . . ?
O1A C11A N1A 120.8(10) . . ?
O1A C11A C1A 122.8(10) . . ?
N1A C11A C1A 116.5(9) . . ?
N1A C12A C20A 110.7(8) . . ?
N1A C12A C13A 110.3(8) . . ?
C20A C12A C13A 109.2(8) . . ?
N1A C12A H12A 108.9 . . ?
C20A C12A H12A 108.9 . . ?
C13A C12A H12A 108.9 . . ?
O2A C13A N2A 123.2(8) . . ?
O2A C13A C12A 121.0(8) . . ?
N2A C13A C12A 115.7(8) . . ?
N2A C14A C15A 111.2(9) . . ?
N2A C14A C17A 112.2(9) . . ?
C15A C14A C17A 110.9(10) . . ?
N2A C14A H14A 107.4 . . ?
C15A C14A H14A 107.4 . . ?
C17A C14A H14A 107.4 . . ?
O3A C15A O4A 123.8(11) . . ?
O3A C15A C14A 121.5(11) . . ?
O4A C15A C14A 114.6(9) . . ?
O4A C16A H16A 109.5 . . ?
O4A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
O4A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C18A C17A C14A 110.1(10) . . ?
C18A C17A H17A 109.6 . . ?
C14A C17A H17A 109.6 . . ?
C18A C17A H17B 109.6 . . ?
C14A C17A H17B 109.6 . . ?
H17A C17A H17B 108.2 . . ?
O5A C18A O6A 124.3(14) . . ?
O5A C18A C17A 124.6(13) . . ?
O6A C18A C17A 111.0(12) . . ?
O6A C19A H19A 109.5 . . ?
O6A C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
O6A C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C21A C20A C12A 110.0(8) . . ?
C21A C20A H20A 109.7 . . ?
C12A C20A H20A 109.7 . . ?
C21A C20A H20B 109.7 . . ?
C12A C20A H20B 109.7 . . ?
H20A C20A H20B 108.2 . . ?
C22A C21A N3A 109.8(9) . . ?
C22A C21A C20A 129.6(10) . . ?
N3A C21A C20A 119.4(9) . . ?
C21A C22A N4A 106.7(10) . . ?
C21A C22A H22A 126.6 . . ?
N4A C22A H22A 126.6 . . ?
N3A C23A N4A 110.9(9) . . ?
N3A C23A H23A 124.6 . . ?
N4A C23A H23A 124.6 . . ?
N4A C24A C31A 108.4(9) . . ?
N4A C24A C25A 107.5(9) . . ?
C31A C24A C25A 112.1(9) . . ?
N4A C24A C37A 106.6(8) . . ?
C31A C24A C37A 112.6(10) . . ?
C25A C24A C37A 109.4(10) . . ?
C26A C25A C30A 116.1(13) . . ?
C26A C25A C24A 118.8(10) . . ?
C30A C25A C24A 124.8(12) . . ?
C27A C26A C25A 123.4(13) . . ?
C27A C26A H26A 118.3 . . ?
C25A C26A H26A 118.3 . . ?
C26A C27A C28A 120.1(14) . . ?
C26A C27A H27A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C29A C28A C27A 117.8(15) . . ?
C29A C28A H28A 121.1 . . ?
C27A C28A H28A 121.1 . . ?
C28A C29A C30A 123.0(15) . . ?
C28A C29A H29A 118.5 . . ?
C30A C29A H29A 118.5 . . ?
C25A C30A C29A 119.4(15) . . ?
C25A C30A H30A 120.3 . . ?
C29A C30A H30A 120.3 . . ?
C36A C31A C32A 117.9(13) . . ?
C36A C31A C24A 122.0(10) . . ?
C32A C31A C24A 120.0(12) . . ?
C33A C32A C31A 119.1(16) . . ?
C33A C32A H32A 120.5 . . ?
C31A C32A H32A 120.5 . . ?
C34A C33A C32A 121.8(15) . . ?
C34A C33A H33A 119.1 . . ?
C32A C33A H33A 119.1 . . ?
C33A C34A C35A 117.2(15) . . ?
C33A C34A H34A 121.4 . . ?
C35A C34A H34A 121.4 . . ?
C34A C35A C36A 120.7(15) . . ?
C34A C35A H35A 119.6 . . ?
C36A C35A H35A 119.6 . . ?
C31A C36A C35A 122.4(13) . . ?
C31A C36A H36A 118.8 . . ?
C35A C36A H36A 118.8 . . ?
C42A C37A C38A 119.2(14) . . ?
C42A C37A C24A 122.2(14) . . ?
C38A C37A C24A 118.6(13) . . ?
C37A C38A C39A 118(2) . . ?
C37A C38A H38A 121.0 . . ?
C39A C38A H38A 121.0 . . ?
C40A C39A C38A 121(2) . . ?
C40A C39A H39A 119.4 . . ?
C38A C39A H39A 119.4 . . ?
C41A C40A C39A 120.7(17) . . ?
C41A C40A H40A 119.7 . . ?
C39A C40A H40A 119.7 . . ?
C40A C41A C42A 120(2) . . ?
C40A C41A H41A 119.9 . . ?
C42A C41A H41A 119.9 . . ?
C37A C42A C41A 120(2) . . ?
C37A C42A H42A 119.9 . . ?
C41A C42A H42A 119.9 . . ?
O7A C43A N5A 120.6(9) . . ?
O7A C43A C6A 120.4(9) . . ?
N5A C43A C6A 119.0(9) . . ?
N5A C44A C45A 110.4(8) . . ?
N5A C44A C52A 108.6(8) . . ?
C45A C44A C52A 110.3(7) . . ?
N5A C44A H44A 109.2 . . ?
C45A C44A H44A 109.2 . . ?
C52A C44A H44A 109.2 . . ?
O8A C45A N6A 122.9(9) . . ?
O8A C45A C44A 122.4(9) . . ?
N6A C45A C44A 114.6(8) . . ?
N6A C46A C47A 112.5(9) . . ?
N6A C46A C49A 111.7(9) . . ?
C47A C46A C49A 113.6(10) . . ?
N6A C46A H46A 106.2 . . ?
C47A C46A H46A 106.2 . . ?
C49A C46A H46A 106.2 . . ?
O9A C47A O10A 127.1(11) . . ?
O9A C47A C46A 123.4(11) . . ?
O10A C47A C46A 109.5(10) . . ?
O10A C48A H48A 109.5 . . ?
O10A C48A H48B 109.5 . . ?
H48A C48A H48B 109.5 . . ?
O10A C48A H48C 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
C50A C49A C46A 112.9(9) . . ?
C50A C49A H49A 109.0 . . ?
C46A C49A H49A 109.0 . . ?
C50A C49A H49B 109.0 . . ?
C46A C49A H49B 109.0 . . ?
H49A C49A H49B 107.8 . . ?
O11A C50A O12A 123.0(11) . . ?
O11A C50A C49A 126.9(10) . . ?
O12A C50A C49A 109.8(9) . . ?
O12A C51A H51A 109.5 . . ?
O12A C51A H51B 109.5 . . ?
H51A C51A H51B 109.5 . . ?
O12A C51A H51C 109.5 . . ?
H51A C51A H51C 109.5 . . ?
H51B C51A H51C 109.5 . . ?
C53A C52A C44A 112.0(8) . . ?
C53A C52A H52A 109.2 . . ?
C44A C52A H52A 109.2 . . ?
C53A C52A H52B 109.2 . . ?
C44A C52A H52B 109.2 . . ?
H52A C52A H52B 107.9 . . ?
C54A C53A N7A 111.1(9) . . ?
C54A C53A C52A 127.1(9) . . ?
N7A C53A C52A 121.6(9) . . ?
C53A C54A N8A 105.3(8) . . ?
C53A C54A H54A 127.4 . . ?
N8A C54A H54A 127.4 . . ?
N7A C55A N8A 111.6(9) . . ?
N7A C55A H55A 124.2 . . ?
N8A C55A H55A 124.2 . . ?
N8A C56A C69A 103.8(8) . . ?
N8A C56A C57A 108.6(8) . . ?
C69A C56A C57A 113.2(9) . . ?
N8A C56A C63A 108.5(9) . . ?
C69A C56A C63A 114.4(10) . . ?
C57A C56A C63A 108.0(9) . . ?
C62A C57A C58A 120.2(11) . . ?
C62A C57A C56A 121.6(11) . . ?
C58A C57A C56A 118.2(10) . . ?
C59A C58A C57A 118.4(14) . . ?
C59A C58A H58A 120.8 . . ?
C57A C58A H58A 120.8 . . ?
C60A C59A C58A 121.1(16) . . ?
C60A C59A H59A 119.5 . . ?
C58A C59A H59A 119.5 . . ?
C59A C60A C61A 120.3(13) . . ?
C59A C60A H60A 119.9 . . ?
C61A C60A H60A 119.9 . . ?
C60A C61A C62A 120.2(13) . . ?
C60A C61A H61A 119.9 . . ?
C62A C61A H61A 119.9 . . ?
C57A C62A C61A 119.8(13) . . ?
C57A C62A H62A 120.1 . . ?
C61A C62A H62A 120.1 . . ?
C64A C63A C68A 119.4(11) . . ?
C64A C63A C56A 124.6(10) . . ?
C68A C63A C56A 116.0(10) . . ?
C63A C64A C65A 119.3(13) . . ?
C63A C64A H64A 120.4 . . ?
C65A C64A H64A 120.4 . . ?
C66A C65A C64A 120.8(15) . . ?
C66A C65A H65A 119.6 . . ?
C64A C65A H65A 119.6 . . ?
C67A C66A C65A 119.4(13) . . ?
C67A C66A H66A 120.3 . . ?
C65A C66A H66A 120.3 . . ?
C66A C67A C68A 120.6(12) . . ?
C66A C67A H67A 119.7 . . ?
C68A C67A H67A 119.7 . . ?
C67A C68A C63A 120.4(12) . . ?
C67A C68A H68A 119.8 . . ?
C63A C68A H68A 119.8 . . ?
C74A C69A C70A 117.4(12) . . ?
C74A C69A C56A 120.2(11) . . ?
C70A C69A C56A 122.2(11) . . ?
C71A C70A C69A 120.7(13) . . ?
C71A C70A H70A 119.7 . . ?
C69A C70A H70A 119.7 . . ?
C70A C71A C72A 120.7(14) . . ?
C70A C71A H71A 119.6 . . ?
C72A C71A H71A 119.6 . . ?
C73A C72A C71A 118.5(15) . . ?
C73A C72A H72A 120.7 . . ?
C71A C72A H72A 120.7 . . ?
C72A C73A C74A 120.6(16) . . ?
C72A C73A H73A 119.7 . . ?
C74A C73A H73A 119.7 . . ?
C73A C74A C69A 121.9(14) . . ?
C73A C74A H74A 119.1 . . ?
C69A C74A H74A 119.1 . . ?
C1B Fe1B C6B 124.4(5) . . ?
C1B Fe1B C7B 107.2(5) . . ?
C6B Fe1B C7B 40.7(5) . . ?
C1B Fe1B C3B 68.6(6) . . ?
C6B Fe1B C3B 156.9(6) . . ?
C7B Fe1B C3B 161.0(7) . . ?
C1B Fe1B C2B 39.5(6) . . ?
C6B Fe1B C2B 160.5(6) . . ?
C7B Fe1B C2B 124.3(7) . . ?
C3B Fe1B C2B 41.0(7) . . ?
C1B Fe1B C4B 68.2(6) . . ?
C6B Fe1B C4B 121.4(6) . . ?
C7B Fe1B C4B 156.4(5) . . ?
C3B Fe1B C4B 41.0(7) . . ?
C2B Fe1B C4B 67.9(8) . . ?
C1B Fe1B C5B 42.0(6) . . ?
C6B Fe1B C5B 106.1(5) . . ?
C7B Fe1B C5B 120.3(5) . . ?
C3B Fe1B C5B 69.8(6) . . ?
C2B Fe1B C5B 68.9(6) . . ?
C4B Fe1B C5B 40.6(5) . . ?
C1B Fe1B C10B 161.9(5) . . ?
C6B Fe1B C10B 42.5(5) . . ?
C7B Fe1B C10B 70.5(6) . . ?
C3B Fe1B C10B 119.3(6) . . ?
C2B Fe1B C10B 156.2(6) . . ?
C4B Fe1B C10B 106.3(7) . . ?
C5B Fe1B C10B 122.7(6) . . ?
C1B Fe1B C8B 121.9(6) . . ?
C6B Fe1B C8B 67.4(5) . . ?
C7B Fe1B C8B 40.3(5) . . ?
C3B Fe1B C8B 125.0(6) . . ?
C2B Fe1B C8B 109.4(7) . . ?
C4B Fe1B C8B 161.8(6) . . ?
C5B Fe1B C8B 156.9(6) . . ?
C10B Fe1B C8B 68.6(6) . . ?
C1B Fe1B C9B 156.8(6) . . ?
C6B Fe1B C9B 67.9(5) . . ?
C7B Fe1B C9B 68.3(5) . . ?
C3B Fe1B C9B 107.9(6) . . ?
C2B Fe1B C9B 123.0(6) . . ?
C4B Fe1B C9B 125.1(6) . . ?
C5B Fe1B C9B 160.3(7) . . ?
C10B Fe1B C9B 40.2(6) . . ?
C8B Fe1B C9B 40.1(7) . . ?
C15B O4B C16B 117.2(9) . . ?
C18B O6B C19B 115.2(11) . . ?
C47B O10B C48B 117.4(12) . . ?
C50B O12B C51B 116.7(15) . . ?
C11B N1B C12B 119.8(11) . . ?
C11B N1B H1BA 120.1 . . ?
C12B N1B H1BA 120.1 . . ?
C13B N2B C14B 117.9(8) . . ?
C13B N2B H2BB 121.1 . . ?
C14B N2B H2BB 121.1 . . ?
C23B N3B C21B 104.5(10) . . ?
C23B N4B C22B 106.0(10) . . ?
C23B N4B C24B 131.0(10) . . ?
C22B N4B C24B 122.9(10) . . ?
C43B N5B C44B 117.7(9) . . ?
C43B N5B H5BB 121.1 . . ?
C44B N5B H5BB 121.1 . . ?
C45B N6B C46B 124.4(11) . . ?
C45B N6B H6BA 117.8 . . ?
C46B N6B H6BA 117.8 . . ?
C55B N7B C53B 106.7(8) . . ?
C55B N8B C54B 106.8(8) . . ?
C55B N8B C56B 131.8(9) . . ?
C54B N8B C56B 121.5(8) . . ?
C2B C1B C5B 112.1(15) . . ?
C2B C1B C11B 122.4(14) . . ?
C5B C1B C11B 125.4(12) . . ?
C2B C1B Fe1B 73.8(9) . . ?
C5B C1B Fe1B 72.7(8) . . ?
C11B C1B Fe1B 120.7(8) . . ?
C1B C2B C3B 108.0(17) . . ?
C1B C2B Fe1B 66.8(8) . . ?
C3B C2B Fe1B 69.3(9) . . ?
C1B C2B H2BA 125.9 . . ?
C3B C2B H2BA 125.9 . . ?
Fe1B C2B H2BA 125.9 . . ?
C2B C3B C4B 106.1(13) . . ?
C2B C3B Fe1B 69.7(7) . . ?
C4B C3B Fe1B 70.1(8) . . ?
C2B C3B H3BA 126.9 . . ?
C4B C3B H3BA 126.9 . . ?
Fe1B C3B H3BA 126.9 . . ?
C5B C4B C3B 110.0(15) . . ?
C5B C4B Fe1B 69.7(8) . . ?
C3B C4B Fe1B 68.9(9) . . ?
C5B C4B H4BA 124.9 . . ?
C3B C4B H4BA 124.9 . . ?
Fe1B C4B H4BA 124.9 . . ?
C4B C5B C1B 103.5(13) . . ?
C4B C5B Fe1B 69.7(9) . . ?
C1B C5B Fe1B 65.3(8) . . ?
C4B C5B H5BA 128.3 . . ?
C1B C5B H5BA 128.3 . . ?
Fe1B C5B H5BA 128.3 . . ?
C7B C6B C10B 110.0(11) . . ?
C7B C6B C43B 130.3(10) . . ?
C10B C6B C43B 119.5(11) . . ?
C7B C6B Fe1B 70.2(7) . . ?
C10B C6B Fe1B 70.5(7) . . ?
C43B C6B Fe1B 121.9(8) . . ?
C6B C7B C8B 107.2(12) . . ?
C6B C7B Fe1B 69.2(7) . . ?
C8B C7B Fe1B 71.5(8) . . ?
C6B C7B H7BA 126.4 . . ?
C8B C7B H7BA 126.4 . . ?
Fe1B C7B H7BA 126.4 . . ?
C7B C8B C9B 108.7(13) . . ?
C7B C8B Fe1B 68.2(7) . . ?
C9B C8B Fe1B 70.0(9) . . ?
C7B C8B H8BA 125.6 . . ?
C9B C8B H8BA 125.6 . . ?
Fe1B C8B H8BA 125.6 . . ?
C8B C9B C10B 110.2(11) . . ?
C8B C9B Fe1B 70.0(8) . . ?
C10B C9B Fe1B 69.5(8) . . ?
C8B C9B H9BA 124.9 . . ?
C10B C9B H9BA 124.9 . . ?
Fe1B C9B H9BA 124.9 . . ?
C9B C10B C6B 103.9(13) . . ?
C9B C10B Fe1B 70.2(9) . . ?
C6B C10B Fe1B 67.0(8) . . ?
C9B C10B H10B 128.0 . . ?
C6B C10B H10B 128.0 . . ?
Fe1B C10B H10B 128.0 . . ?
O1B C11B N1B 121.9(14) . . ?
O1B C11B C1B 122.4(12) . . ?
N1B C11B C1B 115.6(13) . . ?
N1B C12B C20B 108.7(9) . . ?
N1B C12B C13B 108.7(9) . . ?
C20B C12B C13B 109.0(8) . . ?
N1B C12B H12B 110.2 . . ?
C20B C12B H12B 110.2 . . ?
C13B C12B H12B 110.2 . . ?
O2B C13B N2B 124.3(9) . . ?
O2B C13B C12B 121.1(9) . . ?
N2B C13B C12B 114.6(9) . . ?
N2B C14B C15B 112.4(9) . . ?
N2B C14B C17B 110.6(8) . . ?
C15B C14B C17B 111.9(9) . . ?
N2B C14B H14B 107.2 . . ?
C15B C14B H14B 107.2 . . ?
C17B C14B H14B 107.2 . . ?
O3B C15B O4B 122.5(9) . . ?
O3B C15B C14B 123.1(10) . . ?
O4B C15B C14B 114.1(9) . . ?
O4B C16B H16D 109.5 . . ?
O4B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
O4B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C18B C17B C14B 111.5(8) . . ?
C18B C17B H17C 109.3 . . ?
C14B C17B H17C 109.3 . . ?
C18B C17B H17D 109.3 . . ?
C14B C17B H17D 109.3 . . ?
H17C C17B H17D 108.0 . . ?
O5B C18B O6B 124.1(12) . . ?
O5B C18B C17B 126.3(11) . . ?
O6B C18B C17B 109.5(9) . . ?
O6B C19B H19D 109.5 . . ?
O6B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
O6B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C12B C20B C21B 107.5(9) . . ?
C12B C20B H20C 110.2 . . ?
C21B C20B H20C 110.2 . . ?
C12B C20B H20D 110.2 . . ?
C21B C20B H20D 110.2 . . ?
H20C C20B H20D 108.5 . . ?
C22B C21B N3B 112.4(9) . . ?
C22B C21B C20B 127.1(10) . . ?
N3B C21B C20B 120.1(10) . . ?
C21B C22B N4B 104.9(10) . . ?
C21B C22B H22B 127.6 . . ?
N4B C22B H22B 127.6 . . ?
N3B C23B N4B 112.1(11) . . ?
N3B C23B H23B 124.0 . . ?
N4B C23B H23B 124.0 . . ?
N4B C24B C37B 112.6(10) . . ?
N4B C24B C31B 103.6(10) . . ?
C37B C24B C31B 111.9(11) . . ?
N4B C24B C25B 109.1(10) . . ?
C37B C24B C25B 106.1(10) . . ?
C31B C24B C25B 113.7(10) . . ?
C26B C25B C30B 122.6(14) . . ?
C26B C25B C24B 122.0(14) . . ?
C30B C25B C24B 115.1(11) . . ?
C25B C26B C27B 117.7(19) . . ?
C25B C26B H26B 121.2 . . ?
C27B C26B H26B 121.2 . . ?
C28B C27B C26B 121.5(17) . . ?
C28B C27B H27B 119.2 . . ?
C26B C27B H27B 119.2 . . ?
C27B C28B C29B 123.6(17) . . ?
C27B C28B H28B 118.2 . . ?
C29B C28B H28B 118.2 . . ?
C28B C29B C30B 115(2) . . ?
C28B C29B H29B 122.6 . . ?
C30B C29B H29B 122.6 . . ?
C25B C30B C29B 119.7(16) . . ?
C25B C30B H30B 120.2 . . ?
C29B C30B H30B 120.2 . . ?
C36B C31B C32B 117.7(17) . . ?
C36B C31B C24B 122.6(16) . . ?
C32B C31B C24B 119.2(14) . . ?
C33B C32B C31B 119.1(19) . . ?
C33B C32B H32B 120.5 . . ?
C31B C32B H32B 120.5 . . ?
C34B C33B C32B 121(2) . . ?
C34B C33B H33B 119.4 . . ?
C32B C33B H33B 119.4 . . ?
C33B C34B C35B 120(2) . . ?
C33B C34B H34B 120.0 . . ?
C35B C34B H34B 120.0 . . ?
C34B C35B C36B 120(2) . . ?
C34B C35B H35B 120.2 . . ?
C36B C35B H35B 120.2 . . ?
C31B C36B C35B 122(2) . . ?
C31B C36B H36B 118.9 . . ?
C35B C36B H36B 118.9 . . ?
C42B C37B C38B 116.7(15) . . ?
C42B C37B C24B 125.3(13) . . ?
C38B C37B C24B 117.9(13) . . ?
C37B C38B C39B 120.7(16) . . ?
C37B C38B H38B 119.6 . . ?
C39B C38B H38B 119.6 . . ?
C40B C39B C38B 122.1(19) . . ?
C40B C39B H39B 119.0 . . ?
C38B C39B H39B 119.0 . . ?
C39B C40B C41B 117.6(16) . . ?
C39B C40B H40B 121.2 . . ?
C41B C40B H40B 121.2 . . ?
C42B C41B C40B 118.3(18) . . ?
C42B C41B H41B 120.8 . . ?
C40B C41B H41B 120.8 . . ?
C37B C42B C41B 124.3(17) . . ?
C37B C42B H42B 117.8 . . ?
C41B C42B H42B 117.8 . . ?
O7B C43B N5B 120.6(10) . . ?
O7B C43B C6B 121.5(10) . . ?
N5B C43B C6B 117.8(10) . . ?
N5B C44B C45B 110.3(9) . . ?
N5B C44B C52B 111.0(8) . . ?
C45B C44B C52B 106.6(9) . . ?
N5B C44B H44B 109.6 . . ?
C45B C44B H44B 109.6 . . ?
C52B C44B H44B 109.6 . . ?
O8B C45B N6B 124.1(10) . . ?
O8B C45B C44B 122.7(10) . . ?
N6B C45B C44B 112.9(9) . . ?
N6B C46B C47B 111.2(10) . . ?
N6B C46B C49B 113.2(12) . . ?
C47B C46B C49B 111.9(12) . . ?
N6B C46B H46B 106.7 . . ?
C47B C46B H46B 106.7 . . ?
C49B C46B H46B 106.7 . . ?
O9B C47B O10B 122.7(15) . . ?
O9B C47B C46B 124.2(15) . . ?
O10B C47B C46B 113.1(11) . . ?
O10B C48B H48D 109.5 . . ?
O10B C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
O10B C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
C50B C49B C46B 114.7(12) . . ?
C50B C49B H49C 108.6 . . ?
C46B C49B H49C 108.6 . . ?
C50B C49B H49D 108.6 . . ?
C46B C49B H49D 108.6 . . ?
H49C C49B H49D 107.6 . . ?
O11B C50B O12B 123.1(15) . . ?
O11B C50B C49B 122.7(14) . . ?
O12B C50B C49B 114.2(12) . . ?
O12B C51B H51D 109.5 . . ?
O12B C51B H51E 109.5 . . ?
H51D C51B H51E 109.5 . . ?
O12B C51B H51F 109.5 . . ?
H51D C51B H51F 109.5 . . ?
H51E C51B H51F 109.5 . . ?
C53B C52B C44B 114.9(9) . . ?
C53B C52B H52C 108.5 . . ?
C44B C52B H52C 108.5 . . ?
C53B C52B H52D 108.5 . . ?
C44B C52B H52D 108.5 . . ?
H52C C52B H52D 107.5 . . ?
C54B C53B N7B 110.2(9) . . ?
C54B C53B C52B 126.9(10) . . ?
N7B C53B C52B 122.7(9) . . ?
C53B C54B N8B 106.3(9) . . ?
C53B C54B H54B 126.9 . . ?
N8B C54B H54B 126.9 . . ?
N7B C55B N8B 110.0(9) . . ?
N7B C55B H55B 125.0 . . ?
N8B C55B H55B 125.0 . . ?
N8B C56B C69B 107.0(9) . . ?
N8B C56B C57B 107.8(9) . . ?
C69B C56B C57B 112.1(10) . . ?
N8B C56B C63B 108.4(9) . . ?
C69B C56B C63B 114.3(9) . . ?
C57B C56B C63B 107.1(9) . . ?
C58B C57B C62B 118.0(12) . . ?
C58B C57B C56B 120.9(11) . . ?
C62B C57B C56B 120.3(12) . . ?
C57B C58B C59B 125.5(16) . . ?
C57B C58B H58B 117.3 . . ?
C59B C58B H58B 117.3 . . ?
C58B C59B C60B 114.4(17) . . ?
C58B C59B H59B 122.8 . . ?
C60B C59B H59B 122.8 . . ?
C61B C60B C59B 121.2(13) . . ?
C61B C60B H60B 119.4 . . ?
C59B C60B H60B 119.4 . . ?
C60B C61B C62B 122.9(15) . . ?
C60B C61B H61B 118.5 . . ?
C62B C61B H61B 118.5 . . ?
C61B C62B C57B 117.6(15) . . ?
C61B C62B H62B 121.2 . . ?
C57B C62B H62B 121.2 . . ?
C68B C63B C64B 120.7(10) . . ?
C68B C63B C56B 117.8(10) . . ?
C64B C63B C56B 121.5(10) . . ?
C63B C64B C65B 120.2(10) . . ?
C63B C64B H64B 119.9 . . ?
C65B C64B H64B 119.9 . . ?
C66B C65B C64B 117.6(11) . . ?
C66B C65B H65B 121.2 . . ?
C64B C65B H65B 121.2 . . ?
C67B C66B C65B 120.4(11) . . ?
C67B C66B H66B 119.8 . . ?
C65B C66B H66B 119.8 . . ?
C66B C67B C68B 122.0(10) . . ?
C66B C67B H67B 119.0 . . ?
C68B C67B H67B 119.0 . . ?
C63B C68B C67B 119.0(11) . . ?
C63B C68B H68B 120.5 . . ?
C67B C68B H68B 120.5 . . ?
C74B C69B C70B 119.9(12) . . ?
C74B C69B C56B 117.8(11) . . ?
C70B C69B C56B 122.3(11) . . ?
C71B C70B C69B 120.8(13) . . ?
C71B C70B H70B 119.6 . . ?
C69B C70B H70B 119.6 . . ?
C72B C71B C70B 120.5(13) . . ?
C72B C71B H71B 119.8 . . ?
C70B C71B H71B 119.8 . . ?
C71B C72B C73B 119.3(14) . . ?
C71B C72B H72B 120.4 . . ?
C73B C72B H72B 120.4 . . ?
C72B C73B C74B 120.6(14) . . ?
C72B C73B H73B 119.7 . . ?
C74B C73B H73B 119.7 . . ?
C69B C74B C73B 118.8(13) . . ?
C69B C74B H74B 120.6 . . ?
C73B C74B H74B 120.6 . . ?
N1S C1S C2S 180(3) . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
N2S C3S C4S 168(4) . . ?
C3S C4S H4S1 109.5 . . ?
C3S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
C3S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?
N3S C5S C6S 180(2) . . ?
C5S C6S H6S1 109.5 . . ?
C5S C6S H6S2 109.5 . . ?
H6S1 C6S H6S2 109.5 . . ?
C5S C6S H6S3 109.5 . . ?
H6S1 C6S H6S3 109.5 . . ?
H6S2 C6S H6S3 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5A C1A C2A C3A -1.6(14) . . . . ?
C11A C1A C2A C3A 174.8(10) . . . . ?
Fe1A C1A C2A C3A 58.3(8) . . . . ?
C5A C1A C2A Fe1A -59.9(8) . . . . ?
C11A C1A C2A Fe1A 116.6(10) . . . . ?
C1A C2A C3A C4A 2.5(14) . . . . ?
Fe1A C2A C3A C4A 60.3(9) . . . . ?
C1A C2A C3A Fe1A -57.8(8) . . . . ?
C2A C3A C4A C5A -2.5(14) . . . . ?
Fe1A C3A C4A C5A 56.9(8) . . . . ?
C2A C3A C4A Fe1A -59.3(9) . . . . ?
C2A C1A C5A C4A 0.2(13) . . . . ?
C11A C1A C5A C4A -176.0(10) . . . . ?
Fe1A C1A C5A C4A -59.9(8) . . . . ?
C2A C1A C5A Fe1A 60.0(9) . . . . ?
C11A C1A C5A Fe1A -116.1(11) . . . . ?
C3A C4A C5A C1A 1.4(13) . . . . ?
Fe1A C4A C5A C1A 58.3(8) . . . . ?
C3A C4A C5A Fe1A -56.9(8) . . . . ?
C10A C6A C7A C8A 0.7(14) . . . . ?
C43A C6A C7A C8A -175.5(10) . . . . ?
Fe1A C6A C7A C8A -58.7(8) . . . . ?
C10A C6A C7A Fe1A 59.4(9) . . . . ?
C43A C6A C7A Fe1A -116.8(12) . . . . ?
C6A C7A C8A C9A -0.3(13) . . . . ?
Fe1A C7A C8A C9A -58.5(8) . . . . ?
C6A C7A C8A Fe1A 58.2(8) . . . . ?
C7A C8A C9A C10A -0.3(13) . . . . ?
Fe1A C8A C9A C10A -59.1(8) . . . . ?
C7A C8A C9A Fe1A 58.8(8) . . . . ?
C7A C6A C10A C9A -0.9(14) . . . . ?
C43A C6A C10A C9A 175.5(10) . . . . ?
Fe1A C6A C10A C9A 59.3(9) . . . . ?
C7A C6A C10A Fe1A -60.2(8) . . . . ?
C43A C6A C10A Fe1A 116.3(11) . . . . ?
C8A C9A C10A C6A 0.7(14) . . . . ?
Fe1A C9A C10A C6A -59.3(9) . . . . ?
C8A C9A C10A Fe1A 60.0(8) . . . . ?
C12A N1A C11A O1A -4.3(15) . . . . ?
C12A N1A C11A C1A 175.8(9) . . . . ?
C5A C1A C11A O1A 177.8(11) . . . . ?
C2A C1A C11A O1A 2.0(17) . . . . ?
Fe1A C1A C11A O1A 88.0(12) . . . . ?
C5A C1A C11A N1A -2.3(16) . . . . ?
C2A C1A C11A N1A -178.1(10) . . . . ?
Fe1A C1A C11A N1A -92.1(11) . . . . ?
C11A N1A C12A C20A 165.9(9) . . . . ?
C11A N1A C12A C13A -73.1(11) . . . . ?
C14A N2A C13A O2A 3.1(15) . . . . ?
C14A N2A C13A C12A 179.4(9) . . . . ?
N1A C12A C13A O2A -49.7(12) . . . . ?
C20A C12A C13A O2A 72.1(11) . . . . ?
N1A C12A C13A N2A 133.9(9) . . . . ?
C20A C12A C13A N2A -104.2(10) . . . . ?
C13A N2A C14A C15A -170.1(9) . . . . ?
C13A N2A C14A C17A 65.1(13) . . . . ?
C16A O4A C15A O3A 5.5(19) . . . . ?
C16A O4A C15A C14A -178.0(13) . . . . ?
N2A C14A C15A O3A -166.9(11) . . . . ?
C17A C14A C15A O3A -41.3(15) . . . . ?
N2A C14A C15A O4A 16.4(14) . . . . ?
C17A C14A C15A O4A 142.0(10) . . . . ?
N2A C14A C17A C18A 56.6(13) . . . . ?
C15A C14A C17A C18A -68.4(12) . . . . ?
C19A O6A C18A O5A -7(3) . . . . ?
C19A O6A C18A C17A 175(2) . . . . ?
C14A C17A C18A O5A 31.0(18) . . . . ?
C14A C17A C18A O6A -150.7(13) . . . . ?
N1A C12A C20A C21A -68.4(11) . . . . ?
C13A C12A C20A C21A 170.0(8) . . . . ?
C23A N3A C21A C22A -0.9(14) . . . . ?
C23A N3A C21A C20A 167.5(10) . . . . ?
C12A C20A C21A C22A 84.3(15) . . . . ?
C12A C20A C21A N3A -81.5(12) . . . . ?
N3A C21A C22A N4A 0.5(13) . . . . ?
C20A C21A C22A N4A -166.3(11) . . . . ?
C23A N4A C22A C21A 0.1(13) . . . . ?
C24A N4A C22A C21A -170.0(11) . . . . ?
C21A N3A C23A N4A 0.9(14) . . . . ?
C22A N4A C23A N3A -0.6(14) . . . . ?
C24A N4A C23A N3A 169.7(10) . . . . ?
C23A N4A C24A C31A -74.2(14) . . . . ?
C22A N4A C24A C31A 94.1(13) . . . . ?
C23A N4A C24A C25A 47.1(14) . . . . ?
C22A N4A C24A C25A -144.5(11) . . . . ?
C23A N4A C24A C37A 164.4(12) . . . . ?
C22A N4A C24A C37A -27.3(16) . . . . ?
N4A C24A C25A C26A -79.0(12) . . . . ?
C31A C24A C25A C26A 40.0(14) . . . . ?
C37A C24A C25A C26A 165.6(11) . . . . ?
N4A C24A C25A C30A 94.9(14) . . . . ?
C31A C24A C25A C30A -146.1(13) . . . . ?
C37A C24A C25A C30A -20.5(16) . . . . ?
C30A C25A C26A C27A -0.9(19) . . . . ?
C24A C25A C26A C27A 173.5(12) . . . . ?
C25A C26A C27A C28A 0(2) . . . . ?
C26A C27A C28A C29A 3(2) . . . . ?
C27A C28A C29A C30A -5(3) . . . . ?
C26A C25A C30A C29A -1(2) . . . . ?
C24A C25A C30A C29A -175.0(13) . . . . ?
C28A C29A C30A C25A 4(3) . . . . ?
N4A C24A C31A C36A -13.6(16) . . . . ?
C25A C24A C31A C36A -132.1(12) . . . . ?
C37A C24A C31A C36A 104.0(14) . . . . ?
N4A C24A C31A C32A 167.2(11) . . . . ?
C25A C24A C31A C32A 48.7(15) . . . . ?
C37A C24A C31A C32A -75.2(14) . . . . ?
C36A C31A C32A C33A -4(2) . . . . ?
C24A C31A C32A C33A 174.8(13) . . . . ?
C31A C32A C33A C34A 7(3) . . . . ?
C32A C33A C34A C35A -10(3) . . . . ?
C33A C34A C35A C36A 10(3) . . . . ?
C32A C31A C36A C35A 5(2) . . . . ?
C24A C31A C36A C35A -174.6(13) . . . . ?
C34A C35A C36A C31A -7(3) . . . . ?
N4A C24A C37A C42A -47.3(17) . . . . ?
C31A C24A C37A C42A -166.0(13) . . . . ?
C25A C24A C37A C42A 68.7(15) . . . . ?
N4A C24A C37A C38A 130.4(13) . . . . ?
C31A C24A C37A C38A 11.7(16) . . . . ?
C25A C24A C37A C38A -113.6(14) . . . . ?
C42A C37A C38A C39A -8(2) . . . . ?
C24A C37A C38A C39A 173.9(13) . . . . ?
C37A C38A C39A C40A 4(3) . . . . ?
C38A C39A C40A C41A 3(3) . . . . ?
C39A C40A C41A C42A -4(3) . . . . ?
C38A C37A C42A C41A 7(2) . . . . ?
C24A C37A C42A C41A -175.1(14) . . . . ?
C40A C41A C42A C37A -1(3) . . . . ?
C44A N5A C43A O7A -10.9(14) . . . . ?
C44A N5A C43A C6A 170.1(9) . . . . ?
C10A C6A C43A O7A 7.0(17) . . . . ?
C7A C6A C43A O7A -177.2(11) . . . . ?
Fe1A C6A C43A O7A 92.9(11) . . . . ?
C10A C6A C43A N5A -174.0(11) . . . . ?
C7A C6A C43A N5A 1.8(17) . . . . ?
Fe1A C6A C43A N5A -88.1(11) . . . . ?
C43A N5A C44A C45A -71.7(11) . . . . ?
C43A N5A C44A C52A 167.3(8) . . . . ?
C46A N6A C45A O8A 1.0(15) . . . . ?
C46A N6A C45A C44A 179.7(8) . . . . ?
N5A C44A C45A O8A -40.5(12) . . . . ?
C52A C44A C45A O8A 79.4(11) . . . . ?
N5A C44A C45A N6A 140.9(8) . . . . ?
C52A C44A C45A N6A -99.2(10) . . . . ?
C45A N6A C46A C47A -80.3(12) . . . . ?
C45A N6A C46A C49A 150.6(10) . . . . ?
C48A O10A C47A O9A 6.4(19) . . . . ?
C48A O10A C47A C46A -174.6(11) . . . . ?
N6A C46A C47A O9A 8.9(16) . . . . ?
C49A C46A C47A O9A 136.9(13) . . . . ?
N6A C46A C47A O10A -170.2(9) . . . . ?
C49A C46A C47A O10A -42.2(13) . . . . ?
N6A C46A C49A C50A 68.1(13) . . . . ?
C47A C46A C49A C50A -60.4(14) . . . . ?
C51A O12A C50A O11A -5(2) . . . . ?
C51A O12A C50A C49A -179.5(15) . . . . ?
C46A C49A C50A O11A 11.5(19) . . . . ?
C46A C49A C50A O12A -174.0(10) . . . . ?
N5A C44A C52A C53A -65.0(10) . . . . ?
C45A C44A C52A C53A 174.0(8) . . . . ?
C55A N7A C53A C54A -0.8(12) . . . . ?
C55A N7A C53A C52A 174.1(10) . . . . ?
C44A C52A C53A C54A 92.9(13) . . . . ?
C44A C52A C53A N7A -81.2(12) . . . . ?
N7A C53A C54A N8A 2.9(13) . . . . ?
C52A C53A C54A N8A -171.7(10) . . . . ?
C55A N8A C54A C53A -3.7(13) . . . . ?
C56A N8A C54A C53A -174.6(10) . . . . ?
C53A N7A C55A N8A -1.7(12) . . . . ?
C54A N8A C55A N7A 3.5(13) . . . . ?
C56A N8A C55A N7A 173.7(10) . . . . ?
C55A N8A C56A C69A -113.1(12) . . . . ?
C54A N8A C56A C69A 55.7(13) . . . . ?
C55A N8A C56A C57A 7.7(16) . . . . ?
C54A N8A C56A C57A 176.5(10) . . . . ?
C55A N8A C56A C63A 124.8(12) . . . . ?
C54A N8A C56A C63A -66.4(13) . . . . ?
N8A C56A C57A C62A -118.4(12) . . . . ?
C69A C56A C57A C62A -3.7(15) . . . . ?
C63A C56A C57A C62A 124.1(12) . . . . ?
N8A C56A C57A C58A 64.3(13) . . . . ?
C69A C56A C57A C58A 179.1(11) . . . . ?
C63A C56A C57A C58A -53.2(13) . . . . ?
C62A C57A C58A C59A 1.5(19) . . . . ?
C56A C57A C58A C59A 178.8(12) . . . . ?
C57A C58A C59A C60A -2(2) . . . . ?
C58A C59A C60A C61A 0(2) . . . . ?
C59A C60A C61A C62A 2(2) . . . . ?
C58A C57A C62A C61A 1.3(18) . . . . ?
C56A C57A C62A C61A -175.9(11) . . . . ?
C60A C61A C62A C57A -3.2(18) . . . . ?
N8A C56A C63A C64A 2.0(16) . . . . ?
C69A C56A C63A C64A -113.4(14) . . . . ?
C57A C56A C63A C64A 119.6(13) . . . . ?
N8A C56A C63A C68A -176.1(10) . . . . ?
C69A C56A C63A C68A 68.5(13) . . . . ?
C57A C56A C63A C68A -58.5(14) . . . . ?
C68A C63A C64A C65A -3(2) . . . . ?
C56A C63A C64A C65A 179.1(13) . . . . ?
C63A C64A C65A C66A 2(2) . . . . ?
C64A C65A C66A C67A 0(3) . . . . ?
C65A C66A C67A C68A -1(3) . . . . ?
C66A C67A C68A C63A 0(2) . . . . ?
C64A C63A C68A C67A 2(2) . . . . ?
C56A C63A C68A C67A -179.7(13) . . . . ?
N8A C56A C69A C74A 49.0(12) . . . . ?
C57A C56A C69A C74A -68.7(13) . . . . ?
C63A C56A C69A C74A 167.1(10) . . . . ?
N8A C56A C69A C70A -126.0(10) . . . . ?
C57A C56A C69A C70A 116.4(11) . . . . ?
C63A C56A C69A C70A -7.8(14) . . . . ?
C74A C69A C70A C71A 5.2(17) . . . . ?
C56A C69A C70A C71A -179.8(10) . . . . ?
C69A C70A C71A C72A -4.8(19) . . . . ?
C70A C71A C72A C73A 2(2) . . . . ?
C71A C72A C73A C74A -1(2) . . . . ?
C72A C73A C74A C69A 1(2) . . . . ?
C70A C69A C74A C73A -3.4(18) . . . . ?
C56A C69A C74A C73A -178.6(12) . . . . ?
C5B C1B C2B C3B -6.0(16) . . . . ?
C11B C1B C2B C3B 173.5(11) . . . . ?
Fe1B C1B C2B C3B 57.0(10) . . . . ?
C5B C1B C2B Fe1B -63.1(10) . . . . ?
C11B C1B C2B Fe1B 116.5(11) . . . . ?
C1B C2B C3B C4B 5.6(15) . . . . ?
Fe1B C2B C3B C4B 61.1(10) . . . . ?
C1B C2B C3B Fe1B -55.5(9) . . . . ?
C2B C3B C4B C5B -3.2(16) . . . . ?
Fe1B C3B C4B C5B 57.6(10) . . . . ?
C2B C3B C4B Fe1B -60.8(9) . . . . ?
C3B C4B C5B C1B -0.2(15) . . . . ?
Fe1B C4B C5B C1B 56.9(8) . . . . ?
C3B C4B C5B Fe1B -57.1(10) . . . . ?
C2B C1B C5B C4B 3.9(15) . . . . ?
C11B C1B C5B C4B -175.6(12) . . . . ?
Fe1B C1B C5B C4B -59.8(9) . . . . ?
C2B C1B C5B Fe1B 63.7(10) . . . . ?
C11B C1B C5B Fe1B -115.8(11) . . . . ?
C10B C6B C7B C8B -2.4(15) . . . . ?
C43B C6B C7B C8B -177.2(12) . . . . ?
Fe1B C6B C7B C8B -61.8(9) . . . . ?
C10B C6B C7B Fe1B 59.4(9) . . . . ?
C43B C6B C7B Fe1B -115.5(13) . . . . ?
C6B C7B C8B C9B 1.9(16) . . . . ?
Fe1B C7B C8B C9B -58.4(11) . . . . ?
C6B C7B C8B Fe1B 60.3(9) . . . . ?
C7B C8B C9B C10B -0.7(17) . . . . ?
Fe1B C8B C9B C10B -58.0(11) . . . . ?
C7B C8B C9B Fe1B 57.3(10) . . . . ?
C8B C9B C10B C6B -0.7(16) . . . . ?
Fe1B C9B C10B C6B -59.0(8) . . . . ?
C8B C9B C10B Fe1B 58.2(11) . . . . ?
C7B C6B C10B C9B 1.9(15) . . . . ?
C43B C6B C10B C9B 177.4(11) . . . . ?
Fe1B C6B C10B C9B 61.1(10) . . . . ?
C7B C6B C10B Fe1B -59.2(9) . . . . ?
C43B C6B C10B Fe1B 116.3(10) . . . . ?
C12B N1B C11B O1B -0.9(18) . . . . ?
C12B N1B C11B C1B 177.2(9) . . . . ?
C2B C1B C11B O1B 1(2) . . . . ?
C5B C1B C11B O1B -179.1(14) . . . . ?
Fe1B C1B C11B O1B 91.0(15) . . . . ?
C2B C1B C11B N1B -176.7(11) . . . . ?
C5B C1B C11B N1B 2.8(17) . . . . ?
Fe1B C1B C11B N1B -87.2(13) . . . . ?
C11B N1B C12B C20B 159.0(10) . . . . ?
C11B N1B C12B C13B -82.5(12) . . . . ?
C14B N2B C13B O2B 1.6(16) . . . . ?
C14B N2B C13B C12B -179.2(9) . . . . ?
N1B C12B C13B O2B -45.4(13) . . . . ?
C20B C12B C13B O2B 72.8(12) . . . . ?
N1B C12B C13B N2B 135.3(10) . . . . ?
C20B C12B C13B N2B -106.4(10) . . . . ?
C13B N2B C14B C15B -161.1(9) . . . . ?
C13B N2B C14B C17B 73.1(11) . . . . ?
C16B O4B C15B O3B 1.9(17) . . . . ?
C16B O4B C15B C14B 175.5(11) . . . . ?
N2B C14B C15B O3B -161.4(11) . . . . ?
C17B C14B C15B O3B -36.3(15) . . . . ?
N2B C14B C15B O4B 25.1(13) . . . . ?
C17B C14B C15B O4B 150.2(9) . . . . ?
N2B C14B C17B C18B 56.4(11) . . . . ?
C15B C14B C17B C18B -69.7(11) . . . . ?
C19B O6B C18B O5B -3(2) . . . . ?
C19B O6B C18B C17B 178.0(14) . . . . ?
C14B C17B C18B O5B 32.9(16) . . . . ?
C14B C17B C18B O6B -148.1(9) . . . . ?
N1B C12B C20B C21B -71.7(11) . . . . ?
C13B C12B C20B C21B 170.0(9) . . . . ?
C23B N3B C21B C22B -1.0(14) . . . . ?
C23B N3B C21B C20B 172.1(11) . . . . ?
C12B C20B C21B C22B 75.9(15) . . . . ?
C12B C20B C21B N3B -96.1(12) . . . . ?
N3B C21B C22B N4B 2.8(14) . . . . ?
C20B C21B C22B N4B -169.7(12) . . . . ?
C23B N4B C22B C21B -3.5(13) . . . . ?
C24B N4B C22B C21B 179.2(11) . . . . ?
C21B N3B C23B N4B -1.4(15) . . . . ?
C22B N4B C23B N3B 3.1(15) . . . . ?
C24B N4B C23B N3B -179.9(12) . . . . ?
C23B N4B C24B C37B 117.1(15) . . . . ?
C22B N4B C24B C37B -66.4(15) . . . . ?
C23B N4B C24B C31B -121.9(15) . . . . ?
C22B N4B C24B C31B 54.7(14) . . . . ?
C23B N4B C24B C25B -0.5(18) . . . . ?
C22B N4B C24B C25B 176.1(11) . . . . ?
N4B C24B C25B C26B -122.7(14) . . . . ?
C37B C24B C25B C26B 115.8(15) . . . . ?
C31B C24B C25B C26B -7.6(19) . . . . ?
N4B C24B C25B C30B 62.3(15) . . . . ?
C37B C24B C25B C30B -59.2(15) . . . . ?
C31B C24B C25B C30B 177.4(12) . . . . ?
C30B C25B C26B C27B -2(2) . . . . ?
C24B C25B C26B C27B -176.7(13) . . . . ?
C25B C26B C27B C28B 3(2) . . . . ?
C26B C27B C28B C29B -1(3) . . . . ?
C27B C28B C29B C30B -1(2) . . . . ?
C26B C25B C30B C29B 0(2) . . . . ?
C24B C25B C30B C29B 174.5(12) . . . . ?
C28B C29B C30B C25B 2(2) . . . . ?
N4B C24B C31B C36B 59.1(16) . . . . ?
C37B C24B C31B C36B -179.3(13) . . . . ?
C25B C24B C31B C36B -59.2(17) . . . . ?
N4B C24B C31B C32B -112.8(13) . . . . ?
C37B C24B C31B C32B 8.7(16) . . . . ?
C25B C24B C31B C32B 128.9(14) . . . . ?
C36B C31B C32B C33B 0(2) . . . . ?
C24B C31B C32B C33B 172.5(16) . . . . ?
C31B C32B C33B C34B 1(3) . . . . ?
C32B C33B C34B C35B 1(4) . . . . ?
C33B C34B C35B C36B -4(3) . . . . ?
C32B C31B C36B C35B -3(2) . . . . ?
C24B C31B C36B C35B -175.3(14) . . . . ?
C34B C35B C36B C31B 5(3) . . . . ?
N4B C24B C37B C42B 7(2) . . . . ?
C31B C24B C37B C42B -109.4(17) . . . . ?
C25B C24B C37B C42B 126.1(16) . . . . ?
N4B C24B C37B C38B -171.6(12) . . . . ?
C31B C24B C37B C38B 72.2(15) . . . . ?
C25B C24B C37B C38B -52.3(16) . . . . ?
C42B C37B C38B C39B 4(2) . . . . ?
C24B C37B C38B C39B -177.6(14) . . . . ?
C37B C38B C39B C40B -2(3) . . . . ?
C38B C39B C40B C41B 0(3) . . . . ?
C39B C40B C41B C42B 1(3) . . . . ?
C38B C37B C42B C41B -3(3) . . . . ?
C24B C37B C42B C41B 178(2) . . . . ?
C40B C41B C42B C37B 1(4) . . . . ?
C44B N5B C43B O7B -3.8(16) . . . . ?
C44B N5B C43B C6B 176.4(10) . . . . ?
C7B C6B C43B O7B 175.7(12) . . . . ?
C10B C6B C43B O7B 1.2(17) . . . . ?
Fe1B C6B C43B O7B 85.5(14) . . . . ?
C7B C6B C43B N5B -4.6(19) . . . . ?
C10B C6B C43B N5B -179.0(11) . . . . ?
Fe1B C6B C43B N5B -94.8(11) . . . . ?
C43B N5B C44B C45B -73.9(13) . . . . ?
C43B N5B C44B C52B 168.2(10) . . . . ?
C46B N6B C45B O8B -12.3(17) . . . . ?
C46B N6B C45B C44B 161.6(10) . . . . ?
N5B C44B C45B O8B -45.6(14) . . . . ?
C52B C44B C45B O8B 75.0(13) . . . . ?
N5B C44B C45B N6B 140.4(9) . . . . ?
C52B C44B C45B N6B -99.0(11) . . . . ?
C45B N6B C46B C47B -88.6(14) . . . . ?
C45B N6B C46B C49B 144.4(12) . . . . ?
C48B O10B C47B O9B 11(2) . . . . ?
C48B O10B C47B C46B -168.6(14) . . . . ?
N6B C46B C47B O9B 175.3(17) . . . . ?
C49B C46B C47B O9B -57(2) . . . . ?
N6B C46B C47B O10B -4.7(19) . . . . ?
C49B C46B C47B O10B 123.0(14) . . . . ?
N6B C46B C49B C50B 72.8(15) . . . . ?
C47B C46B C49B C50B -53.9(17) . . . . ?
C51B O12B C50B O11B 2(2) . . . . ?
C51B O12B C50B C49B -178.3(15) . . . . ?
C46B C49B C50B O11B 23.1(19) . . . . ?
C46B C49B C50B O12B -156.4(13) . . . . ?
N5B C44B C52B C53B -65.1(13) . . . . ?
C45B C44B C52B C53B 174.7(9) . . . . ?
C55B N7B C53B C54B 0.4(12) . . . . ?
C55B N7B C53B C52B 175.6(9) . . . . ?
C44B C52B C53B C54B 105.2(13) . . . . ?
C44B C52B C53B N7B -69.2(13) . . . . ?
N7B C53B C54B N8B -0.8(12) . . . . ?
C52B C53B C54B N8B -175.7(9) . . . . ?
C55B N8B C54B C53B 0.8(12) . . . . ?
C56B N8B C54B C53B -179.8(10) . . . . ?
C53B N7B C55B N8B 0.1(11) . . . . ?
C54B N8B C55B N7B -0.6(12) . . . . ?
C56B N8B C55B N7B -179.9(10) . . . . ?
C55B N8B C56B C69B -128.7(11) . . . . ?
C54B N8B C56B C69B 52.2(12) . . . . ?
C55B N8B C56B C57B -8.0(16) . . . . ?
C54B N8B C56B C57B 172.9(10) . . . . ?
C55B N8B C56B C63B 107.6(12) . . . . ?
C54B N8B C56B C63B -71.5(13) . . . . ?
N8B C56B C57B C58B 73.0(15) . . . . ?
C69B C56B C57B C58B -169.6(12) . . . . ?
C63B C56B C57B C58B -43.4(15) . . . . ?
N8B C56B C57B C62B -117.8(12) . . . . ?
C69B C56B C57B C62B -0.4(16) . . . . ?
C63B C56B C57B C62B 125.8(12) . . . . ?
C62B C57B C58B C59B 4(2) . . . . ?
C56B C57B C58B C59B 173.4(14) . . . . ?
C57B C58B C59B C60B -1(2) . . . . ?
C58B C59B C60B C61B 0(2) . . . . ?
C59B C60B C61B C62B -4(2) . . . . ?
C60B C61B C62B C57B 7(2) . . . . ?
C58B C57B C62B C61B -7.0(19) . . . . ?
C56B C57B C62B C61B -176.6(12) . . . . ?
N8B C56B C63B C68B -171.3(10) . . . . ?
C69B C56B C63B C68B 69.6(13) . . . . ?
C57B C56B C63B C68B -55.3(14) . . . . ?
N8B C56B C63B C64B 8.7(14) . . . . ?
C69B C56B C63B C64B -110.4(12) . . . . ?
C57B C56B C63B C64B 124.7(11) . . . . ?
C68B C63B C64B C65B -3.5(17) . . . . ?
C56B C63B C64B C65B 176.5(10) . . . . ?
C63B C64B C65B C66B 0.5(16) . . . . ?
C64B C65B C66B C67B 2.4(16) . . . . ?
C65B C66B C67B C68B -2.2(18) . . . . ?
C64B C63B C68B C67B 3.6(18) . . . . ?
C56B C63B C68B C67B -176.3(10) . . . . ?
C66B C67B C68B C63B -0.8(19) . . . . ?
N8B C56B C69B C74B 46.6(12) . . . . ?
C57B C56B C69B C74B -71.3(13) . . . . ?
C63B C56B C69B C74B 166.5(10) . . . . ?
N8B C56B C69B C70B -135.4(10) . . . . ?
C57B C56B C69B C70B 106.7(12) . . . . ?
C63B C56B C69B C70B -15.5(14) . . . . ?
C74B C69B C70B C71B 1.4(17) . . . . ?
C56B C69B C70B C71B -176.6(11) . . . . ?
C69B C70B C71B C72B -1.6(19) . . . . ?
C70B C71B C72B C73B 0(2) . . . . ?
C71B C72B C73B C74B 2(2) . . . . ?
C70B C69B C74B C73B 0.6(17) . . . . ?
C56B C69B C74B C73B 178.7(11) . . . . ?
C72B C73B C74B C69B -2(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1A H1A O8A 0.88 2.16 2.999(11) 159.3 .
N2A H2AB N7A 0.88 2.15 2.965(11) 152.8 4_564
N5A H5AB O2A 0.88 2.14 2.954(11) 154.4 .
N6A H6AA N3A 0.88 2.15 2.976(13) 155.4 3_655
N1B H1BA O8B 0.88 2.43 3.280(14) 162.1 .
N2B H2BB N7B 0.88 2.14 2.999(12) 164.9 4_574
N5B H5BB O2B 0.88 2.20 3.041(12) 160.7 .
N6B H6BA N3B 0.88 2.06 2.931(15) 172.7 3_755

_refine_diff_density_max         1.819
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.112



