# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_fs265_abs
_database_code_depnum_ccdc_archive 'CCDC 2019408'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2020-07-27 deposited with the CCDC.	2020-09-28 downloaded from the CCDC.
;
_audit_creation_date             2017-02-06
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2017.02.06 svn.r3384 for OlexSys, GUI svn.r5312)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C27 H37 As2 Fe N2)'
_chemical_formula_sum            'C54 H74 As4 Fe2 N4'
_chemical_formula_weight         1190.55
_chemical_melting_point          ?
_chemical_oxdiff_formula         C54H74As4Fe2N4
_chemical_oxdiff_usercomment     'brown block'
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'
As As -0.9300 1.0051 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.2431(6)
_cell_length_b                   13.9354(8)
_cell_length_c                   16.0383(7)
_cell_angle_alpha                89.203(4)
_cell_angle_beta                 87.031(4)
_cell_angle_gamma                67.239(5)
_cell_volume                     2725.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14345
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      74.2620
_cell_measurement_theta_min      3.3650
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.246
_exptl_absorpt_correction_T_max  0.796
_exptl_absorpt_correction_T_min  0.606
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1220
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -8 0 0.0155
-1 7 5 0.0338
-3 -4 9 0.0503
4 -1 -8 0.0350
0 8 -3 0.0223
-5 2 -8 0.0426
2 4 10 0.0450
-6 -6 6 0.0577
6 8 -2 0.0264
-8 -2 -4 0.0374
2 -6 6 0.0332
-2 -8 -5 0.0198
9 4 0 0.0405
0 8 -1 0.0214
8 3 3 0.0360
3 9 3 0.0318

_exptl_crystal_recrystallization_method 'from saturated Et2O solution'
_exptl_crystal_size_max          0.101
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.04
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0042 -8.0009 -0.0048 0.0890 0.4589 -0.8374
-0.9987 6.9976 5.0023 0.4138 -0.4868 0.7977
-3.0063 -4.0069 8.9946 0.9517 -0.0736 -0.3143
4.0034 -0.9936 -7.9984 -0.8200 0.4927 -0.1835
0.0055 8.0025 -2.9939 -0.3729 -0.4824 0.7922
-4.9957 2.0014 -7.9934 -0.6867 -0.7998 0.0364
1.9977 3.9965 9.9972 0.8648 0.0979 0.5904
-6.0062 -6.0074 5.9958 0.7456 -0.3558 -0.6003
6.0054 8.0055 -1.9965 -0.3893 0.2724 0.8699
-7.9998 -2.0030 -3.9966 -0.2082 -0.9126 -0.3533
1.9943 -6.0026 5.9930 0.5975 0.6401 -0.5166
-2.0020 -7.9995 -5.0018 -0.3472 0.1707 -0.9337
8.9979 4.0212 0.0008 -0.2110 0.8895 0.5144
0.0057 8.0052 -0.9816 -0.1824 -0.4667 0.8229
7.9980 3.0153 2.9951 0.1021 0.8463 0.4441
3.0051 9.0078 3.0121 0.1290 -0.1194 1.0195

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            45715
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.322
_diffrn_reflns_theta_min         2.759
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.3636
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     21.00  78.00   0.50    1.00    --   44.08  38.00 -90.00  114
  2  ω     84.00 111.00   0.50    1.00    --   44.08  38.00 -90.00   54
  3  ω    108.00 176.00   0.50    8.00    --  104.50  77.00   0.00  136
  4  ω    124.00 172.00   0.50    8.00    --  104.50  61.00  30.00   96
  5  ω    107.00 176.00   0.50    8.00    --  104.50  77.00 -30.00  138
  6  ω    122.00 149.00   0.50    8.00    --  104.50  77.00-120.00   54
  7  ω     79.00 105.00   0.50    8.00    --  104.50  61.00-120.00   52
  8  ω     80.00 107.00   0.50    8.00    --  104.50  61.00-150.00   54
  9  ω     75.00 102.00   0.50    8.00    --  104.50  77.00-180.00   54
 10  ω     74.00 175.00   0.50    8.00    --  104.50  77.00-150.00  202
 11  ω     79.00 121.00   0.50    8.00    --  104.50  61.00 -30.00   84
 12  ω     79.00 174.00   0.50    8.00    --  104.50  61.00  60.00  190
 13  ω     79.00 138.00   0.50    8.00    --  104.50  61.00 -90.00  118
 14  ω     79.00 107.00   0.50    8.00    --  104.50  61.00  30.00   56
 15  ω     79.00 107.00   0.50    8.00    --  104.50  61.00   0.00   56
 16  ω     74.00 100.00   0.50    8.00    --  104.50  77.00   0.00   52
 17  ω     74.00 100.00   0.50    8.00    --  104.50  77.00 -30.00   52
 18  ω     74.00 100.00   0.50    8.00    --  104.50  77.00 -60.00   52
 19  ω     74.00 100.00   0.50    8.00    --  104.50  77.00 -90.00   52
 20  ω     74.00 100.00   0.50    8.00    --  104.50  77.00-120.00   52
 21  ω     74.00 172.00   0.50    8.00    --  104.50  77.00 -77.62  196
 22  ω     80.00 172.00   0.50    8.00    --  104.50  61.00 120.00  184
 23  ω     74.00 129.00   0.50    8.00    --  104.50  77.00 150.00  110
 24  ω     79.00 105.00   0.50    8.00    --  104.50  61.00 150.00   52
 25  ω     74.00 100.00   0.50    8.00    --  104.50  77.00 120.00   52
 26  ω     79.00 155.00   0.50    8.00    --  104.50  61.00  90.00  152
 27  ω     76.00 155.00   0.50    8.00    --  104.50  71.00 170.44  158
 28  ω     74.00 100.00   0.50    8.00    --  104.50  77.00  30.00   52
 29  ω     74.00 100.00   0.50    8.00    --  104.50  77.00  60.00   52
 30  ω     74.00 101.00   0.50    8.00    --  104.50  77.00  90.00   54
 31  ω     45.00  93.00   0.50    1.00    --   44.08 167.00  15.00   96
 32  ω     14.00  99.00   0.50    1.00    --   44.08  77.00   0.00  170
 33  ω     20.00  58.00   0.50    1.00    --   44.08  57.00  90.00   76
 34  ω     16.00 110.00   0.50    1.00    --   44.08  77.00 150.00  188
 35  ω     14.00  97.00   0.50    1.00    --   44.08  77.00  90.00  166
 36  ω     15.00 116.00   0.50    1.00    --   44.08  77.00 -90.00  202
 37  ω     50.00  95.00   0.50    8.00    --  104.50 -45.00 -60.00   90
 38  ω     56.00 119.00   0.50    8.00    --  104.50-125.00 -30.00  126
 39  ω     34.00 129.00   0.50    1.00    --   44.08-178.00 -90.00  190
 40  ω     24.00 109.00   0.50    8.00    --  104.50 -94.00 -30.00  170
 41  ω     31.00 114.00   0.50    8.00    --  104.50-116.00 140.00  166
 42  ω     34.00 133.00   0.50    8.00    --  104.50 -77.00 150.00  198
 43  ω     23.00  95.00   0.50    8.00    --  104.50 -94.00  60.00  144
 44  ω     16.00  46.00   0.50    1.00    --   44.08  77.00-150.00   60
 45  ω   -130.00 -40.00   0.50    1.00    --  -44.08 178.00 -90.00  180
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV1000, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0184679000
_diffrn_orient_matrix_UB_12      -0.0111668000
_diffrn_orient_matrix_UB_13      0.0946603000
_diffrn_orient_matrix_UB_21      0.1245229000
_diffrn_orient_matrix_UB_22      -0.0574218000
_diffrn_orient_matrix_UB_23      0.0078620000
_diffrn_orient_matrix_UB_31      0.0103944000
_diffrn_orient_matrix_UB_32      0.1046488000
_diffrn_orient_matrix_UB_33      0.0151493000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'gradient vaccum rotating-anode X-ray tube'
_diffrn_source_type              'GV1000 (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9491
_reflns_number_total             10933
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.448
_refine_diff_density_min         -1.080
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     666
_refine_ls_number_reflns         10933
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0498
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0879P)²+1.8752P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1385
_refine_ls_wR_factor_ref         0.1461
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N4) \\sim Ueq, Uanis(N4A) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C30A)
\\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C29A) \\sim Ueq, Uanis(C28) \\sim Ueq,
Uanis(C28A) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(N3A) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
3. Others
 Sof(N3)=Sof(N4)=Sof(C28)=Sof(H28)=Sof(C30)=Sof(H30)=Sof(C29)=Sof(H29)=
 Sof(As6)=Sof(As5)=Sof(Fe2B)=1-FVAR(1)
 Sof(Fe2A)=Sof(As3)=Sof(As4)=Sof(N3A)=Sof(C28A)=Sof(H28A)=Sof(C29A)=Sof(H29A)=
 Sof(C30A)=Sof(H30A)=Sof(N4A)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C13(H13), C10(H10), C22(H22), C25(H25), C40(H40), C52(H52), C49(H49), C37(H37)
4.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C3(H3), C1(H1), C8(H8), C2(H2), C7(H7), C20(H20), C18(H18), C19(H19),
 C28(H28), C30(H30), C29(H29), C45(H45), C47(H47), C33(H33), C35(H35), C46(H46),
  C34(H34), C28A(H28A), C29A(H29A), C30A(H30A)
4.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C11(H11A,H11B,H11C), C14(H14A,H14B,H14C), C12(H12A,H12B,
 H12C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C51(H51A,H51B,H51C),
 C50(H50A,H50B,H50C), C42(H42A,H42B,H42C), C41(H41A,H41B,H41C), C39(H39A,H39B,
 H39C), C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
As1 As 1.05281(4) 0.36648(3) -0.50205(3) 0.04097(13) Uani 1 1 d . . . . .
As2 As 0.99648(4) 0.50260(4) -0.60755(3) 0.04026(13) Uani 1 1 d . . . . .
N1 N 0.7867(3) 0.4170(2) -0.42542(18) 0.0347(6) Uani 1 1 d . . . . .
N2 N 0.7162(2) 0.5882(2) -0.54190(18) 0.0317(6) Uani 1 1 d . . . . .
C4 C 0.7138(3) 0.6528(3) -0.6137(2) 0.0318(7) Uani 1 1 d . . . . .
C16 C 0.8565(3) 0.3153(3) -0.3968(2) 0.0369(8) Uani 1 1 d . . . . .
C5 C 0.7351(3) 0.6063(3) -0.6939(2) 0.0317(7) Uani 1 1 d . . . . .
C21 C 0.8975(3) 0.3034(3) -0.3169(2) 0.0370(8) Uani 1 1 d . . . . .
C9 C 0.6936(3) 0.7584(3) -0.6032(2) 0.0352(7) Uani 1 1 d . . . . .
C6 C 0.7329(3) 0.6689(3) -0.7625(2) 0.0392(8) Uani 1 1 d . . . . .
H6 H 0.746555 0.639367 -0.817035 0.047 Uiso 1 1 calc R . . . .
C3 C 0.6193(3) 0.5927(3) -0.5109(2) 0.0375(8) Uani 1 1 d . . . . .
H3 H 0.556326 0.642280 -0.535020 0.045 Uiso 1 1 calc R . . . .
C1 C 0.6800(3) 0.4465(3) -0.4120(2) 0.0395(8) Uani 1 1 d . . . . .
H1 H 0.655231 0.405306 -0.375123 0.047 Uiso 1 1 calc R . . . .
C8 C 0.6926(3) 0.8175(3) -0.6748(3) 0.0428(9) Uani 1 1 d . . . . .
H8 H 0.678855 0.889338 -0.669058 0.051 Uiso 1 1 calc R . . . .
C13 C 0.7550(3) 0.4923(3) -0.7044(2) 0.0364(8) Uani 1 1 d . . . . .
H13 H 0.789550 0.455537 -0.652928 0.044 Uiso 1 1 calc R . . . .
C2 C 0.6008(3) 0.5325(4) -0.4469(3) 0.0433(9) Uani 1 1 d . . . . .
H2 H 0.527440 0.551913 -0.425185 0.052 Uiso 1 1 calc R . . . .
C10 C 0.6710(3) 0.8092(3) -0.5171(2) 0.0415(9) Uani 1 1 d . . . . .
H10 H 0.704289 0.753003 -0.475565 0.050 Uiso 1 1 calc R . . . .
C22 C 0.8563(4) 0.3896(3) -0.2521(2) 0.0421(9) Uani 1 1 d . . . . .
H22 H 0.825603 0.457506 -0.282014 0.051 Uiso 1 1 calc R . . . .
C7 C 0.7110(4) 0.7736(3) -0.7527(2) 0.0440(9) Uani 1 1 d . . . . .
H7 H 0.708784 0.815366 -0.800446 0.053 Uiso 1 1 calc R . . . .
C17 C 0.8877(4) 0.2316(3) -0.4531(3) 0.0462(10) Uani 1 1 d . . . . .
C15 C 0.6471(4) 0.4773(4) -0.7113(3) 0.0484(10) Uani 1 1 d . . . . .
H15A H 0.599152 0.506634 -0.661627 0.073 Uiso 1 1 calc GR . . . .
H15B H 0.662208 0.402877 -0.715529 0.073 Uiso 1 1 calc GR . . . .
H15C H 0.610759 0.512846 -0.761172 0.073 Uiso 1 1 calc GR . . . .
C20 C 0.9759(4) 0.2058(3) -0.2961(3) 0.0466(9) Uani 1 1 d . . . . .
H20 H 1.006698 0.196413 -0.242878 0.056 Uiso 1 1 calc R . . . .
C18 C 0.9640(5) 0.1357(3) -0.4287(3) 0.0543(11) Uani 1 1 d . . . . .
H18 H 0.985519 0.077790 -0.465730 0.065 Uiso 1 1 calc R . . . .
C19 C 1.0089(4) 0.1236(4) -0.3511(3) 0.0550(11) Uani 1 1 d . . . . .
H19 H 1.062664 0.058314 -0.336090 0.066 Uiso 1 1 calc R . . . .
C11 C 0.7232(4) 0.8892(4) -0.5085(3) 0.0529(11) Uani 1 1 d . . . . .
H11A H 0.800429 0.858307 -0.528090 0.079 Uiso 1 1 calc GR . . . .
H11B H 0.717983 0.909914 -0.449810 0.079 Uiso 1 1 calc GR . . . .
H11C H 0.684431 0.950447 -0.542163 0.079 Uiso 1 1 calc GR . . . .
C14 C 0.8341(4) 0.4404(4) -0.7792(3) 0.0462(9) Uani 1 1 d . . . . .
H14A H 0.800714 0.471900 -0.831111 0.069 Uiso 1 1 calc GR . . . .
H14B H 0.849185 0.365762 -0.779879 0.069 Uiso 1 1 calc GR . . . .
H14C H 0.902855 0.450346 -0.774131 0.069 Uiso 1 1 calc GR . . . .
C12 C 0.5473(4) 0.8594(4) -0.4948(3) 0.0519(11) Uani 1 1 d . . . . .
H12A H 0.511401 0.911410 -0.536963 0.078 Uiso 1 1 calc GR . . . .
H12B H 0.534952 0.893188 -0.439941 0.078 Uiso 1 1 calc GR . . . .
H12C H 0.516583 0.805697 -0.493402 0.078 Uiso 1 1 calc GR . . . .
C25 C 0.8386(5) 0.2433(4) -0.5385(3) 0.0572(12) Uani 1 1 d . . . . .
H25 H 0.806613 0.319487 -0.550892 0.069 Uiso 1 1 calc R . . . .
C23 C 0.9450(5) 0.3932(5) -0.1962(3) 0.0620(13) Uani 1 1 d . . . . .
H23A H 0.968946 0.331614 -0.160433 0.093 Uiso 1 1 calc GR . . . .
H23B H 0.915247 0.456099 -0.161333 0.093 Uiso 1 1 calc GR . . . .
H23C H 1.007626 0.394092 -0.231059 0.093 Uiso 1 1 calc GR . . . .
C24 C 0.7622(5) 0.3775(4) -0.1972(3) 0.0574(12) Uani 1 1 d . . . . .
H24A H 0.701373 0.384049 -0.232175 0.086 Uiso 1 1 calc GR . . . .
H24B H 0.736813 0.431875 -0.154039 0.086 Uiso 1 1 calc GR . . . .
H24C H 0.789024 0.308968 -0.170798 0.086 Uiso 1 1 calc GR . . . .
C26 C 0.9227(6) 0.1913(5) -0.6090(3) 0.0737(17) Uani 1 1 d . . . . .
H26A H 0.980659 0.218682 -0.610164 0.111 Uiso 1 1 calc GR . . . .
H26B H 0.886887 0.205615 -0.662292 0.111 Uiso 1 1 calc GR . . . .
H26C H 0.954773 0.115964 -0.599859 0.111 Uiso 1 1 calc GR . . . .
C27 C 0.7455(7) 0.2062(7) -0.5368(4) 0.090(2) Uani 1 1 d . . . . .
H27A H 0.773170 0.132002 -0.523135 0.135 Uiso 1 1 calc GR . . . .
H27B H 0.713618 0.216958 -0.591618 0.135 Uiso 1 1 calc GR . . . .
H27C H 0.689144 0.245604 -0.494387 0.135 Uiso 1 1 calc GR . . . .
C40 C 0.2702(3) 0.8099(4) -0.0451(3) 0.0435(9) Uani 1 1 d . . . . .
H40 H 0.345586 0.805484 -0.061998 0.052 Uiso 1 1 calc R . . . .
N3 N 0.6263(5) 0.7591(6) -0.0505(4) 0.0282(15) Uani 0.765(6) 1 d . U P A 1
N4 N 0.4368(6) 0.8085(6) 0.0664(5) 0.0266(14) Uani 0.765(6) 1 d . U P A 1
C28 C 0.6485(5) 0.6666(7) -0.0159(4) 0.0305(14) Uani 0.765(6) 1 d . U P A 1
H28 H 0.710503 0.610708 -0.039275 0.037 Uiso 0.765(6) 1 calc R . P A 1
C43 C 0.6917(3) 0.7494(3) -0.1258(2) 0.0384(8) Uani 1 1 d . . . . .
C30 C 0.4882(6) 0.7092(7) 0.0826(5) 0.0328(15) Uani 0.765(6) 1 d . U P A 1
H30 H 0.450738 0.679858 0.120593 0.039 Uiso 0.765(6) 1 calc R . P A 1
C31 C 0.3247(3) 0.8487(3) 0.0972(2) 0.0327(7) Uani 1 1 d . . . . .
C29 C 0.5907(5) 0.6417(6) 0.0512(4) 0.0337(13) Uani 0.765(6) 1 d . U P A 1
H29 H 0.623366 0.575456 0.076385 0.040 Uiso 0.765(6) 1 calc R . P A 1
C44 C 0.6430(3) 0.7486(3) -0.2014(2) 0.0417(9) Uani 1 1 d . . . . .
C48 C 0.7985(3) 0.7457(3) -0.1238(3) 0.0415(9) Uani 1 1 d . . . . .
C32 C 0.2424(3) 0.8564(3) 0.0420(2) 0.0368(8) Uani 1 1 d . . . . .
C36 C 0.2991(3) 0.8821(3) 0.1808(2) 0.0338(7) Uani 1 1 d . . . . .
C52 C 0.5295(4) 0.7462(4) -0.2023(3) 0.0488(10) Uani 1 1 d . . . . .
H52 H 0.488333 0.781886 -0.150122 0.059 Uiso 1 1 calc R . . . .
C45 C 0.7039(4) 0.7435(4) -0.2757(3) 0.0529(11) Uani 1 1 d . . . . .
H45 H 0.672726 0.741990 -0.327450 0.063 Uiso 1 1 calc R . . . .
C47 C 0.8549(4) 0.7424(4) -0.2016(3) 0.0527(11) Uani 1 1 d . . . . .
H47 H 0.927157 0.741344 -0.202537 0.063 Uiso 1 1 calc R . . . .
C49 C 0.8554(3) 0.7380(3) -0.0432(3) 0.0461(10) Uani 1 1 d . . . . .
H49 H 0.798117 0.760318 0.003571 0.055 Uiso 1 1 calc R . . . .
C33 C 0.1333(3) 0.9038(3) 0.0721(3) 0.0427(9) Uani 1 1 d . . . . .
H33 H 0.076270 0.911494 0.035787 0.051 Uiso 1 1 calc R . . . .
C37 C 0.3862(3) 0.8664(3) 0.2432(2) 0.0369(8) Uani 1 1 d . . . . .
H37 H 0.457357 0.852940 0.211272 0.044 Uiso 1 1 calc R . . . .
C35 C 0.1880(3) 0.9289(3) 0.2070(3) 0.0409(8) Uani 1 1 d . . . . .
H35 H 0.168635 0.953457 0.262851 0.049 Uiso 1 1 calc R . . . .
C53 C 0.4632(5) 0.8040(5) -0.2756(3) 0.0678(15) Uani 1 1 d . . . . .
H53A H 0.462824 0.874421 -0.278488 0.102 Uiso 1 1 calc GR . . . .
H53B H 0.387748 0.808103 -0.267744 0.102 Uiso 1 1 calc GR . . . .
H53C H 0.496486 0.766519 -0.327720 0.102 Uiso 1 1 calc GR . . . .
C54 C 0.5354(5) 0.6345(5) -0.1991(3) 0.0654(14) Uani 1 1 d . . . . .
H54A H 0.574778 0.596861 -0.249629 0.098 Uiso 1 1 calc GR . . . .
H54B H 0.460941 0.635272 -0.195688 0.098 Uiso 1 1 calc GR . . . .
H54C H 0.574126 0.599619 -0.149878 0.098 Uiso 1 1 calc GR . . . .
C46 C 0.8093(4) 0.7407(4) -0.2751(3) 0.0611(13) Uani 1 1 d . . . . .
H46 H 0.849918 0.737579 -0.326239 0.073 Uiso 1 1 calc R . . . .
C51 C 0.9322(4) 0.6257(4) -0.0278(4) 0.0582(12) Uani 1 1 d . . . . .
H51A H 0.889425 0.582096 -0.021251 0.087 Uiso 1 1 calc GR . . . .
H51B H 0.971139 0.622598 0.023180 0.087 Uiso 1 1 calc GR . . . .
H51C H 0.985370 0.600434 -0.075256 0.087 Uiso 1 1 calc GR . . . .
C50 C 0.9208(4) 0.8079(5) -0.0421(5) 0.0683(15) Uani 1 1 d . . . . .
H50A H 0.986413 0.778614 -0.079485 0.102 Uiso 1 1 calc GR . . . .
H50B H 0.942567 0.811813 0.014854 0.102 Uiso 1 1 calc GR . . . .
H50C H 0.875170 0.877814 -0.060808 0.102 Uiso 1 1 calc GR . . . .
C34 C 0.1066(3) 0.9398(3) 0.1532(3) 0.0461(10) Uani 1 1 d . . . . .
H34 H 0.031803 0.972141 0.172026 0.055 Uiso 1 1 calc R . . . .
C42 C 0.2737(4) 0.6987(4) -0.0435(3) 0.0565(11) Uani 1 1 d . . . . .
H42A H 0.326844 0.657266 -0.003580 0.085 Uiso 1 1 calc GR . . . .
H42B H 0.295655 0.667489 -0.099286 0.085 Uiso 1 1 calc GR . . . .
H42C H 0.200918 0.700245 -0.026614 0.085 Uiso 1 1 calc GR . . . .
C41 C 0.1936(4) 0.8741(5) -0.1105(3) 0.0562(12) Uani 1 1 d . . . . .
H41A H 0.120204 0.874176 -0.098734 0.084 Uiso 1 1 calc GR . . . .
H41B H 0.221396 0.843876 -0.165937 0.084 Uiso 1 1 calc GR . . . .
H41C H 0.189803 0.945714 -0.108962 0.084 Uiso 1 1 calc GR . . . .
C39 C 0.4005(4) 0.7712(4) 0.2984(3) 0.0487(10) Uani 1 1 d . . . . .
H39A H 0.331287 0.782175 0.329548 0.073 Uiso 1 1 calc GR . . . .
H39B H 0.457891 0.761756 0.337612 0.073 Uiso 1 1 calc GR . . . .
H39C H 0.421532 0.708951 0.263066 0.073 Uiso 1 1 calc GR . . . .
C38 C 0.3609(4) 0.9619(4) 0.2990(3) 0.0523(10) Uani 1 1 d . . . . .
H38A H 0.337790 1.024793 0.264734 0.078 Uiso 1 1 calc GR . . . .
H38B H 0.426792 0.955395 0.327777 0.078 Uiso 1 1 calc GR . . . .
H38C H 0.301999 0.966755 0.340396 0.078 Uiso 1 1 calc GR . . . .
Fe1 Fe 0.85634(4) 0.50134(4) -0.49115(3) 0.02918(14) Uani 1 1 d . . . . .
Fe2A Fe 0.5219(6) 0.8561(5) 0.0100(4) 0.0265(11) Uani 0.235(6) 1 d . . P A 2
As6 As 0.34685(11) 1.03557(10) -0.03413(6) 0.0310(3) Uani 0.765(6) 1 d . . P A
1
As5 As 0.49239(12) 0.99653(6) -0.12429(5) 0.0324(3) Uani 0.765(6) 1 d . . P A 1
Fe2B Fe 0.51538(14) 0.88974(17) 0.00275(11) 0.0217(3) Uani 0.765(6) 1 d . . P A
1
As3 As 0.5448(8) 0.9805(3) -0.1022(4) 0.062(2) Uani 0.235(6) 1 d . . P A 2
As4 As 0.3670(7) 1.0278(5) -0.0256(5) 0.088(3) Uani 0.235(6) 1 d . . P A 2
N3A N 0.6354(16) 0.7285(18) -0.0404(13) 0.019(4) Uani 0.235(6) 1 d . U P A 2
C28A C 0.647(2) 0.633(2) -0.0136(17) 0.031(6) Uani 0.235(6) 1 d . U P A 2
H28A H 0.705407 0.576397 -0.040148 0.037 Uiso 0.235(6) 1 calc R . P A 2
C29A C 0.5835(17) 0.6069(19) 0.0495(14) 0.035(5) Uani 0.235(6) 1 d . U P A 2
H29A H 0.610234 0.538172 0.071084 0.042 Uiso 0.235(6) 1 calc R . P A 2
C30A C 0.4794(19) 0.6809(19) 0.0821(16) 0.029(6) Uani 0.235(6) 1 d . U P A 2
H30A H 0.435168 0.655280 0.116775 0.035 Uiso 0.235(6) 1 calc R . P A 2
N4A N 0.442(3) 0.780(2) 0.067(2) 0.034(7) Uani 0.235(6) 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As1 As2 2.4276(7) 2_764 ?
As1 As2 2.4423(6) . ?
As1 Fe1 2.5516(7) . ?
As1 Fe1 2.5588(7) 2_764 ?
As2 Fe1 2.5579(7) 2_764 ?
As2 Fe1 2.5681(7) . ?
N1 C16 1.444(5) . ?
N1 C1 1.316(5) . ?
N1 Fe1 2.012(3) . ?
N2 C4 1.446(5) . ?
N2 C3 1.331(5) . ?
N2 Fe1 1.990(3) . ?
C4 C5 1.414(5) . ?
C4 C9 1.401(5) . ?
C16 C21 1.400(5) . ?
C16 C17 1.402(6) . ?
C5 C6 1.389(5) . ?
C5 C13 1.517(5) . ?
C21 C22 1.513(6) . ?
C21 C20 1.404(6) . ?
C9 C8 1.402(6) . ?
C9 C10 1.522(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.383(6) . ?
C3 H3 0.9500 . ?
C3 C2 1.388(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.386(6) . ?
C8 H8 0.9500 . ?
C8 C7 1.368(6) . ?
C13 H13 1.0000 . ?
C13 C15 1.532(6) . ?
C13 C14 1.538(5) . ?
C2 H2 0.9500 . ?
C10 H10 1.0000 . ?
C10 C11 1.532(7) . ?
C10 C12 1.537(6) . ?
C22 H22 1.0000 . ?
C22 C23 1.531(6) . ?
C22 C24 1.549(7) . ?
C7 H7 0.9500 . ?
C17 C18 1.393(7) . ?
C17 C25 1.525(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C19 1.372(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.387(8) . ?
C19 H19 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.520(8) . ?
C25 C27 1.510(9) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C40 H40 1.0000 . ?
C40 C32 1.514(6) . ?
C40 C42 1.531(7) . ?
C40 C41 1.521(6) . ?
N3 C28 1.326(9) . ?
N3 C43 1.426(8) . ?
N3 Fe2B 2.011(7) . ?
N4 C30 1.313(11) . ?
N4 C31 1.433(8) . ?
N4 Fe2B 2.043(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.404(10) . ?
C43 C44 1.404(6) . ?
C43 C48 1.397(6) . ?
C43 N3A 1.60(2) . ?
C30 H30 0.9500 . ?
C30 C29 1.392(10) . ?
C31 C32 1.411(5) . ?
C31 C36 1.407(5) . ?
C31 N4A 1.53(3) . ?
C29 H29 0.9500 . ?
C44 C52 1.516(6) . ?
C44 C45 1.392(6) . ?
C48 C47 1.413(7) . ?
C48 C49 1.511(6) . ?
C32 C33 1.397(6) . ?
C36 C37 1.516(5) . ?
C36 C35 1.402(5) . ?
C52 H52 1.0000 . ?
C52 C53 1.529(7) . ?
C52 C54 1.529(8) . ?
C45 H45 0.9500 . ?
C45 C46 1.381(8) . ?
C47 H47 0.9500 . ?
C47 C46 1.356(8) . ?
C49 H49 1.0000 . ?
C49 C51 1.526(6) . ?
C49 C50 1.534(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.380(7) . ?
C37 H37 1.0000 . ?
C37 C39 1.540(6) . ?
C37 C38 1.531(6) . ?
C35 H35 0.9500 . ?
C35 C34 1.377(6) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C46 H46 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C34 H34 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
Fe2A As3 2.568(6) . ?
Fe2A As3 2.559(7) 2_675 ?
Fe2A As4 2.595(8) 2_675 ?
Fe2A As4 2.558(8) . ?
Fe2A N3A 1.98(2) . ?
Fe2A N4A 1.96(3) . ?
As6 As5 2.2414(13) . ?
As6 Fe2B 2.499(2) 2_675 ?
As6 Fe2B 2.461(2) . ?
As5 Fe2B 2.5022(19) 2_675 ?
As5 Fe2B 2.4673(17) . ?
Fe2B Fe2B 2.940(5) 2_675 ?
As3 As4 2.391(18) 2_675 ?
As3 As4 2.451(8) . ?
N3A C28A 1.34(3) . ?
C28A H28A 0.9500 . ?
C28A C29A 1.42(3) . ?
C29A H29A 0.9500 . ?
C29A C30A 1.44(3) . ?
C30A H30A 0.9500 . ?
C30A N4A 1.30(3) . ?

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
As2 As1 As2 90.38(2) 2_764 . ?
As2 As1 Fe1 61.933(19) 2_764 2_764 ?
As2 As1 Fe1 61.763(19) 2_764 . ?
As2 As1 Fe1 61.849(19) . . ?
As2 As1 Fe1 61.469(19) . 2_764 ?
Fe1 As1 Fe1 95.63(2) . 2_764 ?
As1 As2 As1 89.62(2) 2_764 . ?
As1 As2 Fe1 61.510(19) . 2_764 ?
As1 As2 Fe1 61.547(19) 2_764 . ?
As1 As2 Fe1 61.168(19) . . ?
As1 As2 Fe1 61.504(19) 2_764 2_764 ?
Fe1 As2 Fe1 95.24(2) 2_764 . ?
C16 N1 Fe1 118.4(3) . . ?
C1 N1 C16 118.0(3) . . ?
C1 N1 Fe1 123.4(3) . . ?
C4 N2 Fe1 121.6(2) . . ?
C3 N2 C4 115.9(3) . . ?
C3 N2 Fe1 122.4(3) . . ?
C5 C4 N2 118.5(3) . . ?
C9 C4 N2 120.3(3) . . ?
C9 C4 C5 121.2(3) . . ?
C21 C16 N1 120.2(3) . . ?
C21 C16 C17 121.6(4) . . ?
C17 C16 N1 118.1(3) . . ?
C4 C5 C13 120.5(3) . . ?
C6 C5 C4 118.1(4) . . ?
C6 C5 C13 121.3(3) . . ?
C16 C21 C22 122.4(4) . . ?
C16 C21 C20 117.8(4) . . ?
C20 C21 C22 119.7(4) . . ?
C4 C9 C8 118.1(3) . . ?
C4 C9 C10 121.7(3) . . ?
C8 C9 C10 120.2(4) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 121.0(4) . . ?
C7 C6 H6 119.5 . . ?
N2 C3 H3 116.7 . . ?
N2 C3 C2 126.7(4) . . ?
C2 C3 H3 116.7 . . ?
N1 C1 H1 117.2 . . ?
N1 C1 C2 125.6(4) . . ?
C2 C1 H1 117.2 . . ?
C9 C8 H8 119.5 . . ?
C7 C8 C9 121.1(4) . . ?
C7 C8 H8 119.5 . . ?
C5 C13 H13 107.4 . . ?
C5 C13 C15 111.3(3) . . ?
C5 C13 C14 113.0(3) . . ?
C15 C13 H13 107.4 . . ?
C15 C13 C14 110.1(3) . . ?
C14 C13 H13 107.4 . . ?
C3 C2 H2 117.2 . . ?
C1 C2 C3 125.7(4) . . ?
C1 C2 H2 117.2 . . ?
C9 C10 H10 107.5 . . ?
C9 C10 C11 112.8(4) . . ?
C9 C10 C12 111.1(3) . . ?
C11 C10 H10 107.5 . . ?
C11 C10 C12 110.2(4) . . ?
C12 C10 H10 107.5 . . ?
C21 C22 H22 108.1 . . ?
C21 C22 C23 113.9(4) . . ?
C21 C22 C24 109.1(4) . . ?
C23 C22 H22 108.1 . . ?
C23 C22 C24 109.4(4) . . ?
C24 C22 H22 108.1 . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.5(4) . . ?
C8 C7 H7 119.7 . . ?
C16 C17 C25 121.5(4) . . ?
C18 C17 C16 118.2(4) . . ?
C18 C17 C25 120.2(4) . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C20 H20 119.4 . . ?
C19 C20 C21 121.2(4) . . ?
C19 C20 H20 119.4 . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 120.9(4) . . ?
C19 C18 H18 119.5 . . ?
C20 C19 C18 120.1(4) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C17 C25 H25 106.9 . . ?
C26 C25 C17 113.6(5) . . ?
C26 C25 H25 106.9 . . ?
C27 C25 C17 111.0(4) . . ?
C27 C25 H25 106.9 . . ?
C27 C25 C26 111.1(5) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C32 C40 H40 107.4 . . ?
C32 C40 C42 109.7(4) . . ?
C32 C40 C41 114.0(4) . . ?
C42 C40 H40 107.4 . . ?
C41 C40 H40 107.4 . . ?
C41 C40 C42 110.6(4) . . ?
C28 N3 C43 110.5(6) . . ?
C28 N3 Fe2B 121.6(5) . . ?
C43 N3 Fe2B 128.0(5) . . ?
C30 N4 C31 112.6(7) . . ?
C30 N4 Fe2B 121.0(6) . . ?
C31 N4 Fe2B 126.4(5) . . ?
N3 C28 H28 116.3 . . ?
N3 C28 C29 127.4(7) . . ?
C29 C28 H28 116.3 . . ?
C44 C43 N3 117.5(4) . . ?
C44 C43 N3A 119.0(8) . . ?
C48 C43 N3 120.6(4) . . ?
C48 C43 C44 121.8(4) . . ?
C48 C43 N3A 117.8(8) . . ?
N4 C30 H30 116.0 . . ?
N4 C30 C29 128.0(8) . . ?
C29 C30 H30 116.0 . . ?
C32 C31 N4 118.9(4) . . ?
C32 C31 N4A 115.8(13) . . ?
C36 C31 N4 119.3(4) . . ?
C36 C31 C32 121.7(3) . . ?
C36 C31 N4A 121.0(13) . . ?
C28 C29 H29 118.3 . . ?
C30 C29 C28 123.4(7) . . ?
C30 C29 H29 118.3 . . ?
C43 C44 C52 121.1(4) . . ?
C45 C44 C43 118.4(4) . . ?
C45 C44 C52 120.4(4) . . ?
C43 C48 C47 116.8(4) . . ?
C43 C48 C49 122.5(4) . . ?
C47 C48 C49 120.6(4) . . ?
C31 C32 C40 121.7(3) . . ?
C33 C32 C40 120.8(3) . . ?
C33 C32 C31 117.5(4) . . ?
C31 C36 C37 122.7(3) . . ?
C35 C36 C31 117.8(3) . . ?
C35 C36 C37 119.5(3) . . ?
C44 C52 H52 107.0 . . ?
C44 C52 C53 114.1(4) . . ?
C44 C52 C54 111.1(4) . . ?
C53 C52 H52 107.0 . . ?
C54 C52 H52 107.0 . . ?
C54 C52 C53 110.3(4) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 C44 120.7(5) . . ?
C46 C45 H45 119.7 . . ?
C48 C47 H47 119.0 . . ?
C46 C47 C48 122.1(5) . . ?
C46 C47 H47 119.0 . . ?
C48 C49 H49 108.2 . . ?
C48 C49 C51 110.5(4) . . ?
C48 C49 C50 112.7(5) . . ?
C51 C49 H49 108.2 . . ?
C51 C49 C50 109.0(4) . . ?
C50 C49 H49 108.2 . . ?
C32 C33 H33 119.2 . . ?
C34 C33 C32 121.6(4) . . ?
C34 C33 H33 119.2 . . ?
C36 C37 H37 108.0 . . ?
C36 C37 C39 110.7(3) . . ?
C36 C37 C38 112.6(4) . . ?
C39 C37 H37 108.0 . . ?
C38 C37 H37 108.0 . . ?
C38 C37 C39 109.2(3) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 C36 121.2(4) . . ?
C34 C35 H35 119.4 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C45 C46 H46 119.9 . . ?
C47 C46 C45 120.3(4) . . ?
C47 C46 H46 119.9 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.2(4) . . ?
C35 C34 H34 119.9 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
As1 Fe1 As1 84.38(2) . 2_764 ?
As1 Fe1 As2 56.523(19) 2_764 . ?
As1 Fe1 As2 56.983(19) . . ?
As1 Fe1 As2 56.734(19) . 2_764 ?
As2 Fe1 As1 57.021(19) 2_764 2_764 ?
As2 Fe1 As2 84.76(2) 2_764 . ?
N1 Fe1 As1 98.53(10) . . ?
N1 Fe1 As1 150.82(9) . 2_764 ?
N1 Fe1 As2 146.92(10) . . ?
N1 Fe1 As2 100.38(9) . 2_764 ?
N2 Fe1 As1 151.60(9) . . ?
N2 Fe1 As1 98.31(9) . 2_764 ?
N2 Fe1 As2 146.12(9) . 2_764 ?
N2 Fe1 As2 101.02(9) . . ?
N2 Fe1 N1 92.70(13) . . ?
As3 Fe2A As3 83.2(3) 2_675 . ?
As3 Fe2A As4 56.8(2) 2_675 2_675 ?
As3 Fe2A As4 55.2(5) . 2_675 ?
As4 Fe2A As3 57.1(2) . . ?
As4 Fe2A As4 83.8(4) . 2_675 ?
N3A Fe2A As3 95.7(7) . . ?
N3A Fe2A As4 143.0(7) . . ?
N3A Fe2A As4 101.3(7) . 2_675 ?
N4A Fe2A As3 153.1(11) . . ?
N4A Fe2A As4 102.1(10) . . ?
N4A Fe2A As4 146.4(10) . 2_675 ?
N4A Fe2A N3A 93.6(11) . . ?
As5 As6 Fe2B 63.10(5) . . ?
As5 As6 Fe2B 63.45(6) . 2_675 ?
Fe2B As6 Fe2B 72.71(10) . 2_675 ?
As6 As5 Fe2B 62.79(5) . . ?
As6 As5 Fe2B 63.30(6) . 2_675 ?
Fe2B As5 Fe2B 72.54(11) . 2_675 ?
N3 Fe2B N4 91.9(3) . . ?
N3 Fe2B As6 138.4(2) . . ?
N3 Fe2B As6 94.6(2) . 2_675 ?
N3 Fe2B As5 136.4(2) . 2_675 ?
N3 Fe2B As5 95.4(2) . . ?
N3 Fe2B Fe2B 134.0(2) . 2_675 ?
N4 Fe2B As6 95.4(2) . . ?
N4 Fe2B As6 136.5(2) . 2_675 ?
N4 Fe2B As5 138.3(2) . . ?
N4 Fe2B As5 94.6(2) . 2_675 ?
N4 Fe2B Fe2B 134.0(2) . 2_675 ?
As6 Fe2B As6 107.29(10) . 2_675 ?
As6 Fe2B As5 83.77(9) . 2_675 ?
As6 Fe2B As5 54.11(4) . . ?
As6 Fe2B As5 53.25(5) 2_675 2_675 ?
As6 Fe2B Fe2B 53.04(8) 2_675 2_675 ?
As6 Fe2B Fe2B 54.25(7) . 2_675 ?
As5 Fe2B As6 83.70(10) . 2_675 ?
As5 Fe2B As5 107.46(11) . 2_675 ?
As5 Fe2B Fe2B 54.28(7) . 2_675 ?
As5 Fe2B Fe2B 53.18(7) 2_675 2_675 ?
Fe2A As3 Fe2A 96.8(3) 2_675 . ?
As4 As3 Fe2A 63.0(3) 2_675 . ?
As4 As3 Fe2A 61.2(2) . . ?
As4 As3 As4 90.6(3) 2_675 . ?
As3 As4 Fe2A 61.7(2) . . ?
As3 As4 Fe2A 62.2(4) 2_675 . ?
As3 As4 As3 89.4(3) 2_675 . ?
C43 N3A Fe2A 113.4(13) . . ?
C28A N3A C43 123.6(18) . . ?
C28A N3A Fe2A 121.8(17) . . ?
N3A C28A H28A 116.1 . . ?
N3A C28A C29A 128(2) . . ?
C29A C28A H28A 116.1 . . ?
C28A C29A H29A 118.9 . . ?
C28A C29A C30A 122(2) . . ?
C30A C29A H29A 118.9 . . ?
C29A C30A H30A 117.7 . . ?
N4A C30A C29A 125(3) . . ?
N4A C30A H30A 117.7 . . ?
C31 N4A Fe2A 114.3(17) . . ?
C30A N4A C31 119(2) . . ?
C30A N4A Fe2A 126(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C16 C21 C22 11.0(6) . . . . ?
N1 C16 C21 C20 -172.0(4) . . . . ?
N1 C16 C17 C18 173.5(4) . . . . ?
N1 C16 C17 C25 -7.6(6) . . . . ?
N1 C1 C2 C3 10.1(7) . . . . ?
N2 C4 C5 C6 -179.8(3) . . . . ?
N2 C4 C5 C13 2.7(5) . . . . ?
N2 C4 C9 C8 179.7(3) . . . . ?
N2 C4 C9 C10 -1.5(5) . . . . ?
N2 C3 C2 C1 -10.0(7) . . . . ?
C4 N2 C3 C2 174.6(4) . . . . ?
C4 C5 C6 C7 0.4(6) . . . . ?
C4 C5 C13 C15 86.9(4) . . . . ?
C4 C5 C13 C14 -148.5(3) . . . . ?
C4 C9 C8 C7 -0.2(6) . . . . ?
C4 C9 C10 C11 142.1(4) . . . . ?
C4 C9 C10 C12 -93.5(4) . . . . ?
C16 N1 C1 C2 -168.4(4) . . . . ?
C16 C21 C22 C23 -144.7(4) . . . . ?
C16 C21 C22 C24 92.7(5) . . . . ?
C16 C21 C20 C19 -2.1(6) . . . . ?
C16 C17 C18 C19 -0.7(7) . . . . ?
C16 C17 C25 C26 136.8(5) . . . . ?
C16 C17 C25 C27 -97.2(6) . . . . ?
C5 C4 C9 C8 1.5(5) . . . . ?
C5 C4 C9 C10 -179.7(3) . . . . ?
C5 C6 C7 C8 0.9(6) . . . . ?
C21 C16 C17 C18 -2.1(6) . . . . ?
C21 C16 C17 C25 176.8(4) . . . . ?
C21 C20 C19 C18 -0.6(8) . . . . ?
C9 C4 C5 C6 -1.6(5) . . . . ?
C9 C4 C5 C13 -179.0(3) . . . . ?
C9 C8 C7 C6 -1.0(7) . . . . ?
C6 C5 C13 C15 -90.4(4) . . . . ?
C6 C5 C13 C14 34.1(5) . . . . ?
C3 N2 C4 C5 -99.1(4) . . . . ?
C3 N2 C4 C9 82.6(4) . . . . ?
C1 N1 C16 C21 -91.0(5) . . . . ?
C1 N1 C16 C17 93.4(4) . . . . ?
C8 C9 C10 C11 -39.1(5) . . . . ?
C8 C9 C10 C12 85.3(5) . . . . ?
C13 C5 C6 C7 177.8(4) . . . . ?
C10 C9 C8 C7 -179.0(4) . . . . ?
C22 C21 C20 C19 175.0(4) . . . . ?
C17 C16 C21 C22 -173.6(4) . . . . ?
C17 C16 C21 C20 3.4(6) . . . . ?
C17 C18 C19 C20 2.1(8) . . . . ?
C20 C21 C22 C23 38.4(6) . . . . ?
C20 C21 C22 C24 -84.3(5) . . . . ?
C18 C17 C25 C26 -44.3(6) . . . . ?
C18 C17 C25 C27 81.7(7) . . . . ?
C25 C17 C18 C19 -179.7(5) . . . . ?
C40 C32 C33 C34 175.1(4) . . . . ?
N3 C28 C29 C30 11.8(13) . . . . ?
N3 C43 C44 C52 -6.6(7) . . . . ?
N3 C43 C44 C45 177.4(5) . . . . ?
N3 C43 C48 C47 -176.3(5) . . . . ?
N3 C43 C48 C49 7.8(7) . . . . ?
N4 C30 C29 C28 -11.6(13) . . . . ?
N4 C31 C32 C40 8.6(7) . . . . ?
N4 C31 C32 C33 -174.8(5) . . . . ?
N4 C31 C36 C37 -7.1(6) . . . . ?
N4 C31 C36 C35 174.9(5) . . . . ?
C28 N3 C43 C44 98.9(6) . . . . ?
C28 N3 C43 C48 -83.9(7) . . . . ?
C43 N3 C28 C29 -169.9(6) . . . . ?
C43 C44 C52 C53 147.4(4) . . . . ?
C43 C44 C52 C54 -87.1(5) . . . . ?
C43 C44 C45 C46 -0.8(7) . . . . ?
C43 C48 C47 C46 -1.3(7) . . . . ?
C43 C48 C49 C51 99.2(5) . . . . ?
C43 C48 C49 C50 -138.5(4) . . . . ?
C43 N3A C28A C29A -165(2) . . . . ?
C30 N4 C31 C32 -97.4(7) . . . . ?
C30 N4 C31 C36 84.3(7) . . . . ?
C31 N4 C30 C29 168.9(7) . . . . ?
C31 C32 C33 C34 -1.5(6) . . . . ?
C31 C36 C37 C39 -99.4(4) . . . . ?
C31 C36 C37 C38 138.1(4) . . . . ?
C31 C36 C35 C34 1.4(6) . . . . ?
C44 C43 C48 C47 0.8(6) . . . . ?
C44 C43 C48 C49 -175.1(4) . . . . ?
C44 C43 N3A Fe2A -87.3(12) . . . . ?
C44 C43 N3A C28A 80(2) . . . . ?
C44 C45 C46 C47 0.3(8) . . . . ?
C48 C43 C44 C52 176.3(4) . . . . ?
C48 C43 C44 C45 0.3(7) . . . . ?
C48 C43 N3A Fe2A 106.0(10) . . . . ?
C48 C43 N3A C28A -86(2) . . . . ?
C48 C47 C46 C45 0.8(8) . . . . ?
C32 C31 C36 C37 174.7(4) . . . . ?
C32 C31 C36 C35 -3.3(6) . . . . ?
C32 C31 N4A Fe2A 93.7(17) . . . . ?
C32 C31 N4A C30A -87(3) . . . . ?
C32 C33 C34 C35 -0.4(7) . . . . ?
C36 C31 C32 C40 -173.2(4) . . . . ?
C36 C31 C32 C33 3.4(6) . . . . ?
C36 C31 N4A Fe2A -99.7(18) . . . . ?
C36 C31 N4A C30A 80(3) . . . . ?
C36 C35 C34 C33 0.5(6) . . . . ?
C52 C44 C45 C46 -176.9(5) . . . . ?
C45 C44 C52 C53 -36.6(6) . . . . ?
C45 C44 C52 C54 88.8(5) . . . . ?
C47 C48 C49 C51 -76.5(6) . . . . ?
C47 C48 C49 C50 45.8(6) . . . . ?
C49 C48 C47 C46 174.6(4) . . . . ?
C37 C36 C35 C34 -176.8(4) . . . . ?
C35 C36 C37 C39 78.7(5) . . . . ?
C35 C36 C37 C38 -43.9(5) . . . . ?
C42 C40 C32 C31 91.6(5) . . . . ?
C42 C40 C32 C33 -84.9(5) . . . . ?
C41 C40 C32 C31 -143.8(4) . . . . ?
C41 C40 C32 C33 39.8(5) . . . . ?
Fe1 N1 C16 C21 93.5(4) . . . . ?
Fe1 N1 C16 C17 -82.1(4) . . . . ?
Fe1 N1 C1 C2 6.8(6) . . . . ?
Fe1 N2 C4 C5 82.6(4) . . . . ?
Fe1 N2 C4 C9 -95.7(4) . . . . ?
Fe1 N2 C3 C2 -7.2(6) . . . . ?
Fe2A N3A C28A C29A 2(4) . . . . ?
Fe2B N3 C28 C29 10.8(11) . . . . ?
Fe2B N3 C43 C44 -81.8(6) . . . . ?
Fe2B N3 C43 C48 95.3(6) . . . . ?
Fe2B N4 C30 C29 -10.7(12) . . . . ?
Fe2B N4 C31 C32 82.2(7) . . . . ?
Fe2B N4 C31 C36 -96.1(6) . . . . ?
N3A C43 C44 C52 10.1(11) . . . . ?
N3A C43 C44 C45 -165.9(10) . . . . ?
N3A C43 C48 C47 167.1(10) . . . . ?
N3A C43 C48 C49 -8.8(11) . . . . ?
N3A C28A C29A C30A 14(4) . . . . ?
C28A C29A C30A N4A -11(4) . . . . ?
C29A C30A N4A C31 173(2) . . . . ?
C29A C30A N4A Fe2A -8(5) . . . . ?
N4A C31 C32 C40 -6.7(13) . . . . ?
N4A C31 C32 C33 169.9(13) . . . . ?
N4A C31 C36 C37 9.0(14) . . . . ?
N4A C31 C36 C35 -169.1(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.579
_oxdiff_exptl_absorpt_empirical_full_min 0.671
####################################################################### 
# 
# 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_fs294_abs_rint03
_database_code_depnum_ccdc_archive 'CCDC 2019409'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2020-07-27 deposited with the CCDC.	2020-09-28 downloaded from the CCDC.
;
_audit_creation_date             2017-02-13
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2017.02.06 svn.r3384 for OlexSys, GUI svn.r5312)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C27 H37 As2 Fe N2)'
_chemical_formula_sum            'C54 H74 As4 Fe2 N4'
_chemical_formula_weight         1190.55
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C54 H74 N4 Fe2 As4'
_chemical_oxdiff_usercomment     'black block'
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'
As As -0.9300 1.0051 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.2706(5)
_cell_length_b                   14.0867(5)
_cell_length_c                   15.8705(3)
_cell_angle_alpha                89.309(2)
_cell_angle_beta                 86.365(2)
_cell_angle_gamma                67.800(3)
_cell_volume                     2741.13(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    31148
_cell_measurement_temperature    122.97(14)
_cell_measurement_theta_max      74.3790
_cell_measurement_theta_min      2.6930
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.205
_exptl_absorpt_correction_T_max  0.562
_exptl_absorpt_correction_T_min  0.387
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1220
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 6 8 0.0328
-2 -9 4 0.0577
1 8 -3 0.0720
7 6 -3 0.0793
-8 -6 2 0.0919
5 -2 -6 0.0896
-8 -2 4 0.0667
-6 -9 -2 0.1037
0 -7 -5 0.1051
8 3 -4 0.0856
7 7 -1 0.0779
-2 -2 -10 0.0869
6 4 -7 0.0773
-2 1 -10 0.0659
3 4 -9 0.0685
-5 2 -8 0.0800
0 5 -9 0.0579
7 0 4 0.1029
6 -4 3 0.0883
6 -4 -1 0.0793
3 -7 0 0.0723
-7 2 -2 0.0765

_exptl_crystal_recrystallization_method 'from saturated Et2O solution'
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.134
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9967 5.9963 8.0065 0.9412 -0.4099 0.0700
-2.0111 -9.0031 3.9955 0.0482 0.8938 -0.5861
1.0099 8.0031 -2.9954 0.0062 -0.8461 0.4310
7.0034 5.9977 -3.0006 -0.0500 -0.1459 0.9454
-8.0017 -5.9963 2.0009 -0.0435 0.0454 -1.0146
5.0005 -2.0012 -6.0065 -0.6063 0.4999 0.5805
-7.9999 -1.9964 4.0046 0.2780 -0.3481 -0.9420
-6.0019 -8.9965 -2.0038 -0.5086 0.4518 -0.8089
-0.0015 -6.9991 -5.0069 -0.6997 0.6587 -0.0865
8.0009 2.9966 -4.0039 -0.2433 0.2398 0.9737
7.0023 6.9969 -0.9992 0.1674 -0.2144 0.9230
-1.9901 -1.9933 -10.0034 -0.9871 -0.1440 0.0146
6.0064 4.0002 -7.0028 -0.4870 -0.0896 0.8940
-1.9873 1.0075 -10.0011 -0.8829 -0.4690 0.1097
3.0107 4.0038 -9.0015 -0.6763 -0.3713 0.6592
-4.9861 2.0091 -7.9978 -0.6722 -0.7792 -0.2016
0.0140 5.0064 -8.9989 -0.6482 -0.7213 0.4020
6.9906 -0.0079 3.9969 0.3808 0.6439 0.5658
5.9886 -4.0076 2.9941 0.1483 0.9767 0.3698
5.9927 -4.0054 -1.0071 -0.2169 0.8969 0.4781
2.9911 -7.0043 -0.0072 -0.2365 1.0002 0.0670
-6.9907 2.0073 -1.9947 -0.1287 -0.8207 -0.5565

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0670
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            49210
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.902
_diffrn_reflns_theta_min         2.790
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      122.97(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.3636
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -50.00  26.00   0.50    5.00    --  -44.81  38.00  90.00  152
  2  ω   -131.00 -34.00   0.50    5.00    --  -44.81 178.00-180.00  194
  3  ω   -124.00 -79.00   0.50    5.00    --  -44.81 -99.00  60.00   90
  4  ω    -50.00  26.00   0.50    5.00    --  -44.81  38.00-180.00  152
  5  ω     14.00 117.00   0.50    5.00    --   44.81  77.00-180.00  206
  6  ω     14.00 117.00   0.50    5.00    --   44.81  77.00-120.00  206
  7  ω     14.00 117.00   0.50    5.00    --   44.81  77.00  60.00  206
  8  ω     14.00 117.00   0.50    5.00    --   44.81  77.00 120.00  206
  9  ω     22.00 115.00   0.50    5.00    --   44.81  38.00   0.00  186
 10  ω     14.00 117.00   0.50    5.00    --   44.81  77.00 -30.00  206
 11  ω     79.00 174.00   0.50   30.00    --  104.50  61.00  30.00  190
 12  ω     74.00 176.00   0.50   30.00    --  104.50  77.00 120.00  204
 13  ω     79.00 174.00   0.50   30.00    --  104.50  61.00   0.00  190
 14  ω     79.00 174.00   0.50   30.00    --  104.50  61.00 120.00  190
 15  ω     79.00 174.00   0.50   30.00    --  104.50  61.00  90.00  190
 16  ω     74.00 177.00   0.50   30.00    --  104.50  78.00-139.12  206
 17  ω     79.00 174.00   0.50   30.00    --  104.50  61.00 150.00  190
 18  ω     33.00 121.00   0.50   30.00    --  104.50-125.00-180.00  176
 19  ω     74.00 176.00   0.50   30.00    --  104.50  77.00   0.00  204
 20  ω     33.00 135.00   0.50   30.00    --  104.50 -77.00 120.00  204
 21  ω     74.00  99.00   0.50   30.00    --  104.50  77.00 -30.00   50
 22  ω    112.00 171.00   0.50   30.00    --  104.50  77.00 -30.00  118
 23  ω     74.00  99.00   0.50   30.00    --  104.50  77.00  90.00   50
 24  ω     79.00 104.00   0.50   30.00    --  104.50  61.00 -30.00   50
 25  ω    114.00 174.00   0.50   30.00    --  104.50  77.00  30.00  120
 26  ω    120.00 146.00   0.50   30.00    --  104.50  77.00  60.00   52
 27  ω     74.00 100.00   0.50   30.00    --  104.50  77.00  60.00   52
 28  ω     74.00  99.00   0.50   30.00    --  104.50  77.00  30.00   50
 29  ω     74.00  99.00   0.50   30.00    --  104.50  77.00 -90.00   50
 30  ω     74.00 100.00   0.50   30.00    --  104.50  77.00-150.00   52
 31  ω     80.00 110.00   0.50   30.00    --  104.50  61.00-180.00   60
 32  ω     74.00  99.00   0.50   30.00    --  104.50  77.00-180.00   50
 33  ω    125.00 172.00   0.50   30.00    --  104.50  77.00-180.00   94
 34  ω     79.00 117.00   0.50   30.00    --  104.50  61.00  60.00   76
 35  ω     79.00 174.00   0.50   30.00    --  104.50  61.00 -90.00  190
 36  ω     74.00 100.00   0.50   30.00    --  104.50  77.00-120.00   52
 37  ω     74.00 169.00   0.50   30.00    --  104.50  77.00 -60.00  190
 38  ω     33.00 121.00   0.50   30.00    --  104.50-125.00 -30.00  176
 39  ω     33.00 135.00   0.50   30.00    --  104.50 -77.00 -30.00  204
 40  ω     77.00 103.00   0.50   30.00    --  104.50  68.00 -63.40   52
 41  ω     74.00 172.00   0.50   30.00    --  104.50  77.00 150.00  196
 42  ω     77.00 127.00   0.50   30.00    --  104.50  67.00-153.66  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV1000, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0023053000
_diffrn_orient_matrix_UB_12      0.0346539000
_diffrn_orient_matrix_UB_13      0.0913127000
_diffrn_orient_matrix_UB_21      0.0805656000
_diffrn_orient_matrix_UB_22      -0.1084155000
_diffrn_orient_matrix_UB_23      0.0199682000
_diffrn_orient_matrix_UB_31      0.0963759000
_diffrn_orient_matrix_UB_32      0.0316143000
_diffrn_orient_matrix_UB_33      -0.0269368000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'gradient vaccum rotating-anode X-ray tube'
_diffrn_source_type              'GV1000 (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10205
_reflns_number_total             10940
_reflns_odcompleteness_completeness 99.26
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.275
_refine_diff_density_min         -1.321
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       0.00052(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         10940
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0617
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1441P)²+2.0205P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1880
_refine_ls_wR_factor_ref         0.1984
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N4A) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C30A)
\\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C29A) \\sim Ueq, Uanis(C28) \\sim Ueq,
Uanis(C28A) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(N3A) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
3. Others
 Sof(As6)=Sof(Fe2B)=Sof(As5)=Sof(N4A)=Sof(C30A)=Sof(H30A)=Sof(C29A)=Sof(H29A)=
 Sof(C28A)=Sof(H28A)=Sof(N3A)=1-FVAR(1)
 Sof(Fe2A)=Sof(As3)=Sof(N4)=Sof(N3)=Sof(C30)=Sof(H30)=Sof(C28)=Sof(H28)=
 Sof(C29)=Sof(H29)=Sof(As4)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C13(H13), C37(H37), C40(H40), C10(H10), C49(H49), C22(H22), C52(H52), C25(H25)
4.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C1(H1), C30(H30), C3(H3), C2(H2), C28(H28), C29(H29), C35(H35),
 C33(H33), C7(H7), C34(H34), C8(H8), C47(H47), C46(H46), C45(H45), C20(H20),
 C18(H18), C19(H19), C30A(H30A), C29A(H29A), C28A(H28A)
4.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C14(H14A,H14B,H14C), C39(H39A,H39B,H39C), C38(H38A,H38B,
 H38C), C41(H41A,H41B,H41C), C11(H11A,H11B,H11C), C51(H51A,H51B,H51C), C42(H42A,
 H42B,H42C), C12(H12A,H12B,H12C), C24(H24A,H24B,H24C), C50(H50A,H50B,H50C),
 C23(H23A,H23B,H23C), C53(H53A,H53B,H53C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C54(H54A,H54B,H54C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
As1 As 0.05008(4) -0.63141(3) -1.50362(3) 0.04880(17) Uani 1 1 d . . . . .
As2 As -0.00049(4) -0.49735(4) -1.60854(3) 0.04753(16) Uani 1 1 d . . . . .
As6 As -0.6349(3) 0.0238(3) -1.0166(4) 0.0645(13) Uani 0.360(7) 1 d . . P A 1
Fe1 Fe -0.14422(5) -0.49691(4) -1.49376(3) 0.03279(16) Uani 1 1 d . . . . .
Fe2A Fe -0.4783(3) -0.1454(2) -0.99078(19) 0.0264(4) Uani 0.640(7) 1 d . . P A
2
As3 As -0.4468(2) -0.02099(7) -1.10104(8) 0.0471(5) Uani 0.640(7) 1 d . . P A 2
N2 N -0.2828(3) -0.4085(2) -1.54450(18) 0.0359(6) Uani 1 1 d . . . . .
N4 N -0.5639(7) -0.2200(6) -0.9292(6) 0.0256(16) Uani 0.640(7) 1 d . U P A 2
N3 N -0.3667(7) -0.2736(6) -1.0402(5) 0.0267(16) Uani 0.640(7) 1 d . U P A 2
N1 N -0.2167(3) -0.5805(2) -1.43052(19) 0.0398(7) Uani 1 1 d . . . . .
C36 C -0.6989(3) -0.1211(3) -0.8159(2) 0.0389(8) Uani 1 1 d . . . . .
C32 C -0.7588(3) -0.1472(3) -0.9538(3) 0.0398(8) Uani 1 1 d . . . . .
C4 C -0.2839(3) -0.3445(3) -1.6156(2) 0.0368(7) Uani 1 1 d . . . . .
C5 C -0.2638(3) -0.3887(3) -1.6974(2) 0.0367(7) Uani 1 1 d . . . . .
C31 C -0.6752(3) -0.1596(3) -0.8986(2) 0.0360(7) Uani 1 1 d . . . . .
C6 C -0.2680(4) -0.3249(4) -1.7666(2) 0.0458(9) Uani 1 1 d . . . . .
H6 H -0.256050 -0.352322 -1.820977 0.055 Uiso 1 1 calc R . . . .
C13 C -0.2432(4) -0.5015(3) -1.7101(2) 0.0432(8) Uani 1 1 d . . . . .
H13 H -0.208401 -0.537848 -1.660237 0.052 Uiso 1 1 calc R . . . .
C48 C -0.2004(3) -0.2613(3) -1.1145(3) 0.0480(9) Uani 1 1 d . . . . .
C1 C -0.3238(3) -0.5504(3) -1.4167(2) 0.0426(8) Uani 1 1 d . . . . .
H1 H -0.349919 -0.590622 -1.381726 0.051 Uiso 1 1 calc R . . . .
C30 C -0.5213(7) -0.3189(7) -0.9175(5) 0.0283(16) Uani 0.640(7) 1 d . U P A 2
H30 H -0.561515 -0.346042 -0.881654 0.034 Uiso 0.640(7) 1 calc R . P A 2
C9 C -0.3035(3) -0.2403(3) -1.6037(2) 0.0415(8) Uani 1 1 d . . . . .
C43 C -0.3035(3) -0.2640(3) -1.1183(2) 0.0429(9) Uani 1 1 d . . . . .
C44 C -0.3501(4) -0.2613(4) -1.1963(3) 0.0517(10) Uani 1 1 d . . . . .
C3 C -0.3788(3) -0.4031(3) -1.5138(2) 0.0410(8) Uani 1 1 d . . . . .
H3 H -0.439057 -0.353880 -1.536836 0.049 Uiso 1 1 calc R . . . .
C16 C -0.1506(4) -0.6818(3) -1.4045(3) 0.0415(8) Uani 1 1 d . . . . .
C21 C -0.1087(4) -0.6965(3) -1.3236(3) 0.0461(9) Uani 1 1 d . . . . .
C2 C -0.4002(4) -0.4632(4) -1.4506(3) 0.0476(9) Uani 1 1 d . . . . .
H2 H -0.472060 -0.443341 -1.428899 0.057 Uiso 1 1 calc R . . . .
C37 C -0.6099(4) -0.1389(3) -0.7545(2) 0.0425(8) Uani 1 1 d . . . . .
H37 H -0.541289 -0.150694 -0.787740 0.051 Uiso 1 1 calc R . . . .
C40 C -0.7329(4) -0.1919(4) -1.0427(3) 0.0512(10) Uani 1 1 d . . . . .
H40 H -0.658711 -0.197676 -1.060531 0.061 Uiso 1 1 calc R . . . .
C28 C -0.3550(7) -0.3658(7) -1.0130(6) 0.0307(18) Uani 0.640(7) 1 d . U P A 2
H28 H -0.295921 -0.420761 -1.036566 0.037 Uiso 0.640(7) 1 calc R . P A 2
C17 C -0.1253(5) -0.7625(3) -1.4622(3) 0.0564(12) Uani 1 1 d . . . . .
C29 C -0.4224(7) -0.3882(7) -0.9527(6) 0.0337(16) Uani 0.640(7) 1 d . U P A 2
H29 H -0.399705 -0.455411 -0.934091 0.040 Uiso 0.640(7) 1 calc R . P A 2
C35 C -0.8075(4) -0.0693(3) -0.7895(3) 0.0476(9) Uani 1 1 d . . . . .
H35 H -0.825053 -0.042984 -0.734673 0.057 Uiso 1 1 calc R . . . .
C15 C -0.3480(4) -0.5187(4) -1.7159(3) 0.0569(11) Uani 1 1 d . . . . .
H15A H -0.393947 -0.492864 -1.665536 0.085 Uiso 1 1 calc GR . . . .
H15B H -0.331997 -0.590717 -1.721950 0.085 Uiso 1 1 calc GR . . . .
H15C H -0.384671 -0.483336 -1.763989 0.085 Uiso 1 1 calc GR . . . .
C10 C -0.3245(4) -0.1913(3) -1.5158(3) 0.0504(10) Uani 1 1 d . . . . .
H10 H -0.293565 -0.246261 -1.475362 0.061 Uiso 1 1 calc R . . . .
C33 C -0.8661(3) -0.0939(3) -0.9240(3) 0.0492(9) Uani 1 1 d . . . . .
H33 H -0.922250 -0.084093 -0.959565 0.059 Uiso 1 1 calc R . . . .
C49 C -0.1495(3) -0.2656(4) -1.0309(3) 0.0535(11) Uani 1 1 d . . . . .
H49 H -0.208939 -0.242832 -0.986712 0.064 Uiso 1 1 calc R . . . .
C22 C -0.1455(5) -0.6127(4) -1.2569(3) 0.0533(11) Uani 1 1 d . . . . .
H22 H -0.172387 -0.546315 -1.285108 0.064 Uiso 1 1 calc R . . . .
C7 C -0.2897(4) -0.2219(4) -1.7553(3) 0.0521(10) Uani 1 1 d . . . . .
H7 H -0.293250 -0.180550 -1.801986 0.062 Uiso 1 1 calc R . . . .
C52 C -0.4651(4) -0.2593(5) -1.2002(3) 0.0605(13) Uani 1 1 d . . . . .
H52 H -0.505039 -0.228220 -1.147091 0.073 Uiso 1 1 calc R . . . .
C34 C -0.8906(4) -0.0556(4) -0.8429(3) 0.0530(10) Uani 1 1 d . . . . .
H34 H -0.962828 -0.020492 -0.823748 0.064 Uiso 1 1 calc R . . . .
C8 C -0.3061(4) -0.1798(3) -1.6746(3) 0.0526(10) Uani 1 1 d . . . . .
H8 H -0.318925 -0.110599 -1.667597 0.063 Uiso 1 1 calc R . . . .
C14 C -0.1651(4) -0.5495(4) -1.7875(3) 0.0573(12) Uani 1 1 d . . . . .
H14A H -0.201482 -0.523497 -1.838163 0.086 Uiso 1 1 calc GR . . . .
H14B H -0.143366 -0.622668 -1.786479 0.086 Uiso 1 1 calc GR . . . .
H14C H -0.101857 -0.532223 -1.786148 0.086 Uiso 1 1 calc GR . . . .
C39 C -0.5945(5) -0.2348(4) -0.7011(3) 0.0568(11) Uani 1 1 d . . . . .
H39A H -0.661376 -0.225702 -0.669053 0.085 Uiso 1 1 calc GR . . . .
H39B H -0.537764 -0.244673 -0.663337 0.085 Uiso 1 1 calc GR . . . .
H39C H -0.574769 -0.293685 -0.737637 0.085 Uiso 1 1 calc GR . . . .
C47 C -0.1430(4) -0.2604(4) -1.1900(4) 0.0643(13) Uani 1 1 d . . . . .
H47 H -0.073289 -0.259685 -1.188762 0.077 Uiso 1 1 calc R . . . .
C46 C -0.1853(5) -0.2607(5) -1.2669(4) 0.0714(16) Uani 1 1 d . . . . .
H46 H -0.143923 -0.261124 -1.316566 0.086 Uiso 1 1 calc R . . . .
C45 C -0.2883(5) -0.2602(5) -1.2702(3) 0.0652(14) Uani 1 1 d . . . . .
H45 H -0.317199 -0.259140 -1.322262 0.078 Uiso 1 1 calc R . . . .
C38 C -0.6319(5) -0.0477(4) -0.6954(3) 0.0599(12) Uani 1 1 d . . . . .
H38A H -0.653933 0.014338 -0.727302 0.090 Uiso 1 1 calc GR . . . .
H38B H -0.566796 -0.055989 -0.667892 0.090 Uiso 1 1 calc GR . . . .
H38C H -0.688968 -0.044161 -0.653686 0.090 Uiso 1 1 calc GR . . . .
C41 C -0.8092(5) -0.1255(5) -1.1068(3) 0.0685(14) Uani 1 1 d . . . . .
H41A H -0.882260 -0.120703 -1.092014 0.103 Uiso 1 1 calc GR . . . .
H41B H -0.786376 -0.155934 -1.162050 0.103 Uiso 1 1 calc GR . . . .
H41C H -0.806966 -0.058210 -1.106637 0.103 Uiso 1 1 calc GR . . . .
C11 C -0.2699(5) -0.1150(4) -1.5068(4) 0.0667(14) Uani 1 1 d . . . . .
H11A H -0.195164 -0.145302 -1.528057 0.100 Uiso 1 1 calc GR . . . .
H11B H -0.272974 -0.096870 -1.448275 0.100 Uiso 1 1 calc GR . . . .
H11C H -0.307120 -0.054578 -1.538267 0.100 Uiso 1 1 calc GR . . . .
C25 C -0.1738(6) -0.7470(4) -1.5485(3) 0.0696(15) Uani 1 1 d . . . . .
H25 H -0.204238 -0.673089 -1.558737 0.084 Uiso 1 1 calc R . . . .
C51 C -0.0761(5) -0.3761(4) -1.0114(4) 0.0732(16) Uani 1 1 d . . . . .
H51A H -0.117911 -0.418771 -1.010755 0.110 Uiso 1 1 calc GR . . . .
H51B H -0.047079 -0.377932 -0.957237 0.110 Uiso 1 1 calc GR . . . .
H51C H -0.017215 -0.400732 -1.054011 0.110 Uiso 1 1 calc GR . . . .
C42 C -0.7346(5) -0.3009(5) -1.0428(4) 0.0688(14) Uani 1 1 d . . . . .
H42A H -0.686045 -0.342133 -1.002563 0.103 Uiso 1 1 calc GR . . . .
H42B H -0.711604 -0.331247 -1.098097 0.103 Uiso 1 1 calc GR . . . .
H42C H -0.807298 -0.297135 -1.027885 0.103 Uiso 1 1 calc GR . . . .
C20 C -0.0345(5) -0.7949(4) -1.3052(4) 0.0673(14) Uani 1 1 d . . . . .
H20 H -0.003480 -0.806187 -1.253308 0.081 Uiso 1 1 calc R . . . .
C18 C -0.0515(6) -0.8581(4) -1.4390(4) 0.0794(19) Uani 1 1 d . . . . .
H18 H -0.031602 -0.912987 -1.476834 0.095 Uiso 1 1 calc R . . . .
C12 C -0.4463(5) -0.1403(4) -1.4923(3) 0.0675(14) Uani 1 1 d . . . . .
H12A H -0.480183 -0.090663 -1.534112 0.101 Uiso 1 1 calc GR . . . .
H12B H -0.457399 -0.106787 -1.438211 0.101 Uiso 1 1 calc GR . . . .
H12C H -0.478008 -0.191337 -1.489645 0.101 Uiso 1 1 calc GR . . . .
C24 C -0.2406(6) -0.6226(5) -1.2009(3) 0.0689(15) Uani 1 1 d . . . . .
H24A H -0.301329 -0.612402 -1.234580 0.103 Uiso 1 1 calc GR . . . .
H24B H -0.262118 -0.571860 -1.156458 0.103 Uiso 1 1 calc GR . . . .
H24C H -0.217445 -0.689747 -1.176747 0.103 Uiso 1 1 calc GR . . . .
C19 C -0.0072(6) -0.8734(4) -1.3611(5) 0.084(2) Uani 1 1 d . . . . .
H19 H 0.041686 -0.937991 -1.347127 0.100 Uiso 1 1 calc R . . . .
C50 C -0.0858(5) -0.1967(5) -1.0261(5) 0.0813(19) Uani 1 1 d . . . . .
H50A H -0.019613 -0.224416 -1.061396 0.122 Uiso 1 1 calc GR . . . .
H50B H -0.068382 -0.192587 -0.968754 0.122 Uiso 1 1 calc GR . . . .
H50C H -0.128894 -0.129343 -1.044955 0.122 Uiso 1 1 calc GR . . . .
C23 C -0.0572(7) -0.6142(6) -1.1999(4) 0.084(2) Uani 1 1 d . . . . .
H23A H -0.041837 -0.671141 -1.162259 0.126 Uiso 1 1 calc GR . . . .
H23B H -0.081741 -0.551456 -1.167586 0.126 Uiso 1 1 calc GR . . . .
H23C H 0.007780 -0.620908 -1.233693 0.126 Uiso 1 1 calc GR . . . .
C53 C -0.5277(7) -0.1956(7) -1.2702(5) 0.095(2) Uani 1 1 d . . . . .
H53A H -0.532288 -0.126349 -1.264145 0.143 Uiso 1 1 calc GR . . . .
H53B H -0.599771 -0.196508 -1.267467 0.143 Uiso 1 1 calc GR . . . .
H53C H -0.490869 -0.223343 -1.323617 0.143 Uiso 1 1 calc GR . . . .
C26 C -0.0888(9) -0.7969(7) -1.6204(5) 0.105(3) Uani 1 1 d . . . . .
H26A H -0.033921 -0.767846 -1.622182 0.157 Uiso 1 1 calc GR . . . .
H26B H -0.123341 -0.784966 -1.672947 0.157 Uiso 1 1 calc GR . . . .
H26C H -0.055621 -0.869375 -1.611207 0.157 Uiso 1 1 calc GR . . . .
C27 C -0.2656(9) -0.7838(9) -1.5477(5) 0.108(3) Uani 1 1 d . . . . .
H27A H -0.239725 -0.854939 -1.533027 0.163 Uiso 1 1 calc GR . . . .
H27B H -0.293951 -0.775403 -1.602701 0.163 Uiso 1 1 calc GR . . . .
H27C H -0.322324 -0.744640 -1.506976 0.163 Uiso 1 1 calc GR . . . .
C54 C -0.4636(8) -0.3691(7) -1.2038(5) 0.097(2) Uani 1 1 d . . . . .
H54A H -0.424089 -0.402763 -1.254804 0.145 Uiso 1 1 calc GR . . . .
H54B H -0.536984 -0.366413 -1.202973 0.145 Uiso 1 1 calc GR . . . .
H54C H -0.428596 -0.406566 -1.155923 0.145 Uiso 1 1 calc GR . . . .
Fe2B Fe -0.4853(4) -0.1151(4) -0.9948(3) 0.0267(8) Uani 0.360(7) 1 d . . P A 1
As5 As -0.5012(5) -0.0077(2) -1.1199(2) 0.0557(10) Uani 0.360(7) 1 d . . P A 1
As4 As -0.6352(2) 0.03092(16) -1.03742(15) 0.0503(5) Uani 0.640(7) 1 d . . P A
2
N4A N -0.5605(13) -0.1922(11) -0.9343(11) 0.030(3) Uani 0.360(7) 1 d . U P A 1
C30A C -0.521(2) -0.2885(19) -0.9172(14) 0.048(5) Uani 0.360(7) 1 d . U P A 1
H30A H -0.564200 -0.313216 -0.881979 0.057 Uiso 0.360(7) 1 calc R . P A 1
C29A C -0.4160(19) -0.3612(17) -0.9484(15) 0.056(6) Uani 0.360(7) 1 d . U P A 1
H29A H -0.386302 -0.425118 -0.923466 0.067 Uiso 0.360(7) 1 calc R . P A 1
C28A C -0.3573(16) -0.3349(19) -1.0178(13) 0.041(5) Uani 0.360(7) 1 d . U P A 1
H28A H -0.300423 -0.389264 -1.044372 0.049 Uiso 0.360(7) 1 calc R . P A 1
N3A N -0.3740(14) -0.2439(12) -1.0482(11) 0.031(3) Uani 0.360(7) 1 d . U P A 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
As1 As2 2.4285(7) . ?
As1 As2 2.4329(7) 2_542 ?
As1 Fe1 2.5549(7) 2_542 ?
As1 Fe1 2.5548(7) . ?
As2 Fe1 2.5700(7) 2_542 ?
As2 Fe1 2.5509(8) . ?
As6 Fe2B 2.242(7) . ?
As6 Fe2B 2.414(7) 2_453 ?
As6 As5 2.256(5) . ?
Fe1 N2 2.004(3) . ?
Fe1 N1 2.007(4) . ?
Fe2A As3 2.587(3) . ?
Fe2A As3 2.596(3) 2_453 ?
Fe2A N4 2.023(9) . ?
Fe2A N3 1.984(8) . ?
Fe2A As4 2.701(4) . ?
Fe2A As4 2.647(4) 2_453 ?
As3 As4 2.475(4) . ?
As3 As4 2.493(3) 2_453 ?
N2 C4 1.433(5) . ?
N2 C3 1.310(5) . ?
N4 C31 1.453(9) . ?
N4 C30 1.306(10) . ?
N3 C43 1.486(9) . ?
N3 C28 1.318(11) . ?
N1 C1 1.324(6) . ?
N1 C16 1.437(5) . ?
C36 C31 1.397(5) . ?
C36 C37 1.524(6) . ?
C36 C35 1.386(6) . ?
C32 C31 1.415(5) . ?
C32 C40 1.518(6) . ?
C32 C33 1.389(6) . ?
C4 C5 1.413(5) . ?
C4 C9 1.402(5) . ?
C5 C6 1.401(6) . ?
C5 C13 1.521(6) . ?
C31 N4A 1.489(16) . ?
C6 H6 0.9300 . ?
C6 C7 1.379(7) . ?
C13 H13 0.9800 . ?
C13 C15 1.506(6) . ?
C13 C14 1.539(6) . ?
C48 C43 1.388(6) . ?
C48 C49 1.516(7) . ?
C48 C47 1.381(7) . ?
C1 H1 0.9300 . ?
C1 C2 1.393(6) . ?
C30 H30 0.9300 . ?
C30 C29 1.393(12) . ?
C9 C10 1.526(5) . ?
C9 C8 1.398(6) . ?
C43 C44 1.414(6) . ?
C43 N3A 1.366(17) . ?
C44 C52 1.521(7) . ?
C44 C45 1.391(7) . ?
C3 H3 0.9300 . ?
C3 C2 1.389(6) . ?
C16 C21 1.413(6) . ?
C16 C17 1.394(6) . ?
C21 C22 1.511(7) . ?
C21 C20 1.404(6) . ?
C2 H2 0.9300 . ?
C37 H37 0.9800 . ?
C37 C39 1.540(6) . ?
C37 C38 1.526(6) . ?
C40 H40 0.9800 . ?
C40 C41 1.524(7) . ?
C40 C42 1.545(8) . ?
C28 H28 0.9300 . ?
C28 C29 1.383(14) . ?
C17 C25 1.528(8) . ?
C17 C18 1.395(8) . ?
C29 H29 0.9300 . ?
C35 H35 0.9300 . ?
C35 C34 1.388(7) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C10 H10 0.9800 . ?
C10 C11 1.518(8) . ?
C10 C12 1.523(8) . ?
C33 H33 0.9300 . ?
C33 C34 1.373(7) . ?
C49 H49 0.9800 . ?
C49 C51 1.533(7) . ?
C49 C50 1.515(8) . ?
C22 H22 0.9800 . ?
C22 C24 1.547(8) . ?
C22 C23 1.519(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.388(6) . ?
C52 H52 0.9800 . ?
C52 C53 1.502(9) . ?
C52 C54 1.541(10) . ?
C34 H34 0.9300 . ?
C8 H8 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C47 H47 0.9300 . ?
C47 C46 1.377(9) . ?
C46 H46 0.9300 . ?
C46 C45 1.369(10) . ?
C45 H45 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C25 H25 0.9800 . ?
C25 C26 1.525(9) . ?
C25 C27 1.492(10) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C20 H20 0.9300 . ?
C20 C19 1.349(10) . ?
C18 H18 0.9300 . ?
C18 C19 1.382(11) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C19 H19 0.9300 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
Fe2B As5 2.452(5) . ?
Fe2B As5 2.478(5) 2_453 ?
Fe2B N4A 1.942(16) . ?
Fe2B N3A 2.011(16) . ?
N4A C30A 1.29(2) . ?
C30A H30A 0.9300 . ?
C30A C29A 1.45(3) . ?
C29A H29A 0.9300 . ?
C29A C28A 1.43(3) . ?
C28A H28A 0.9300 . ?
C28A N3A 1.31(2) . ?

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
As2 As1 As2 90.28(2) . 2_542 ?
As2 As1 Fe1 61.975(19) 2_542 . ?
As2 As1 Fe1 62.03(2) . 2_542 ?
As2 As1 Fe1 61.52(2) . . ?
As2 As1 Fe1 61.46(2) 2_542 2_542 ?
Fe1 As1 Fe1 95.70(2) . 2_542 ?
As1 As2 As1 89.72(2) . 2_542 ?
As1 As2 Fe1 61.35(2) 2_542 2_542 ?
As1 As2 Fe1 61.63(2) 2_542 . ?
As1 As2 Fe1 61.68(2) . . ?
As1 As2 Fe1 61.40(2) . 2_542 ?
Fe1 As2 Fe1 95.42(2) . 2_542 ?
Fe2B As6 Fe2B 84.1(2) . 2_453 ?
Fe2B As6 As5 66.08(18) . . ?
As5 As6 Fe2B 64.00(17) . 2_453 ?
As1 Fe1 As1 84.30(2) . 2_542 ?
As1 Fe1 As2 56.57(2) 2_542 2_542 ?
As1 Fe1 As2 56.68(2) . 2_542 ?
As2 Fe1 As1 56.91(2) . 2_542 ?
As2 Fe1 As1 56.80(2) . . ?
As2 Fe1 As2 84.58(2) . 2_542 ?
N2 Fe1 As1 98.53(10) . 2_542 ?
N2 Fe1 As1 152.57(9) . . ?
N2 Fe1 As2 101.97(9) . . ?
N2 Fe1 As2 145.47(9) . 2_542 ?
N2 Fe1 N1 92.57(14) . . ?
N1 Fe1 As1 97.99(10) . . ?
N1 Fe1 As1 150.94(9) . 2_542 ?
N1 Fe1 As2 100.61(9) . 2_542 ?
N1 Fe1 As2 146.03(10) . . ?
As3 Fe2A As4 55.76(7) . . ?
As3 Fe2A As4 56.32(8) 2_453 2_453 ?
As3 Fe2A As4 56.87(10) . 2_453 ?
As3 Fe2A As4 56.10(10) 2_453 . ?
N4 Fe2A As3 155.3(3) . . ?
N4 Fe2A As4 103.2(3) . . ?
N4 Fe2A As4 141.4(3) . 2_453 ?
N3 Fe2A As3 97.2(3) . . ?
N3 Fe2A N4 93.2(4) . . ?
N3 Fe2A As4 140.8(3) . . ?
N3 Fe2A As4 103.4(3) . 2_453 ?
As4 Fe2A As4 85.61(10) 2_453 . ?
As4 As3 Fe2A 64.45(9) . . ?
As4 As3 Fe2A 62.78(9) 2_453 . ?
As4 As3 As4 94.03(8) . 2_453 ?
C4 N2 Fe1 122.2(3) . . ?
C3 N2 Fe1 122.5(3) . . ?
C3 N2 C4 115.3(3) . . ?
C31 N4 Fe2A 117.5(5) . . ?
C30 N4 Fe2A 121.5(7) . . ?
C30 N4 C31 121.0(7) . . ?
C43 N3 Fe2A 117.0(5) . . ?
C28 N3 Fe2A 123.4(7) . . ?
C28 N3 C43 119.1(7) . . ?
C1 N1 Fe1 123.5(3) . . ?
C1 N1 C16 117.6(3) . . ?
C16 N1 Fe1 118.8(3) . . ?
C31 C36 C37 121.9(3) . . ?
C35 C36 C31 117.8(4) . . ?
C35 C36 C37 120.3(4) . . ?
C31 C32 C40 121.3(3) . . ?
C33 C32 C31 118.2(4) . . ?
C33 C32 C40 120.5(4) . . ?
C5 C4 N2 118.6(3) . . ?
C9 C4 N2 120.4(3) . . ?
C9 C4 C5 121.0(4) . . ?
C4 C5 C13 120.9(3) . . ?
C6 C5 C4 118.1(4) . . ?
C6 C5 C13 120.9(3) . . ?
C36 C31 N4 120.9(5) . . ?
C36 C31 C32 121.5(3) . . ?
C36 C31 N4A 118.0(7) . . ?
C32 C31 N4 117.5(5) . . ?
C32 C31 N4A 119.0(7) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 121.1(4) . . ?
C7 C6 H6 119.5 . . ?
C5 C13 H13 107.3 . . ?
C5 C13 C14 112.7(4) . . ?
C15 C13 C5 111.8(4) . . ?
C15 C13 H13 107.3 . . ?
C15 C13 C14 110.1(3) . . ?
C14 C13 H13 107.3 . . ?
C43 C48 C49 121.4(4) . . ?
C47 C48 C43 117.6(5) . . ?
C47 C48 C49 120.9(5) . . ?
N1 C1 H1 117.5 . . ?
N1 C1 C2 124.9(4) . . ?
C2 C1 H1 117.5 . . ?
N4 C30 H30 116.4 . . ?
N4 C30 C29 127.2(9) . . ?
C29 C30 H30 116.4 . . ?
C4 C9 C10 121.8(4) . . ?
C8 C9 C4 118.8(4) . . ?
C8 C9 C10 119.4(4) . . ?
C48 C43 N3 120.8(5) . . ?
C48 C43 C44 121.3(4) . . ?
C44 C43 N3 117.9(5) . . ?
N3A C43 C48 121.0(8) . . ?
N3A C43 C44 115.8(8) . . ?
C43 C44 C52 121.3(4) . . ?
C45 C44 C43 118.4(5) . . ?
C45 C44 C52 120.4(4) . . ?
N2 C3 H3 116.6 . . ?
N2 C3 C2 126.9(4) . . ?
C2 C3 H3 116.6 . . ?
C21 C16 N1 119.8(3) . . ?
C17 C16 N1 118.3(4) . . ?
C17 C16 C21 121.9(4) . . ?
C16 C21 C22 122.4(4) . . ?
C20 C21 C16 117.3(4) . . ?
C20 C21 C22 120.3(4) . . ?
C1 C2 H2 117.0 . . ?
C3 C2 C1 125.9(4) . . ?
C3 C2 H2 117.0 . . ?
C36 C37 H37 107.9 . . ?
C36 C37 C39 111.0(4) . . ?
C36 C37 C38 113.1(4) . . ?
C39 C37 H37 107.9 . . ?
C38 C37 H37 107.9 . . ?
C38 C37 C39 108.7(4) . . ?
C32 C40 H40 107.7 . . ?
C32 C40 C41 113.5(4) . . ?
C32 C40 C42 109.8(4) . . ?
C41 C40 H40 107.7 . . ?
C41 C40 C42 110.1(4) . . ?
C42 C40 H40 107.7 . . ?
N3 C28 H28 117.0 . . ?
N3 C28 C29 126.0(8) . . ?
C29 C28 H28 117.0 . . ?
C16 C17 C25 121.7(5) . . ?
C16 C17 C18 117.3(5) . . ?
C18 C17 C25 121.0(5) . . ?
C30 C29 H29 117.1 . . ?
C28 C29 C30 125.8(8) . . ?
C28 C29 H29 117.1 . . ?
C36 C35 H35 119.2 . . ?
C36 C35 C34 121.6(4) . . ?
C34 C35 H35 119.2 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C9 C10 H10 107.5 . . ?
C11 C10 C9 112.7(4) . . ?
C11 C10 H10 107.5 . . ?
C11 C10 C12 110.1(4) . . ?
C12 C10 C9 111.1(4) . . ?
C12 C10 H10 107.5 . . ?
C32 C33 H33 119.5 . . ?
C34 C33 C32 120.9(4) . . ?
C34 C33 H33 119.5 . . ?
C48 C49 H49 107.5 . . ?
C48 C49 C51 110.5(4) . . ?
C51 C49 H49 107.5 . . ?
C50 C49 C48 114.0(5) . . ?
C50 C49 H49 107.5 . . ?
C50 C49 C51 109.6(4) . . ?
C21 C22 H22 108.4 . . ?
C21 C22 C24 108.8(4) . . ?
C21 C22 C23 114.5(5) . . ?
C24 C22 H22 108.4 . . ?
C23 C22 H22 108.4 . . ?
C23 C22 C24 108.1(5) . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C8 120.4(4) . . ?
C8 C7 H7 119.8 . . ?
C44 C52 H52 106.8 . . ?
C44 C52 C54 110.7(5) . . ?
C53 C52 C44 114.4(6) . . ?
C53 C52 H52 106.8 . . ?
C53 C52 C54 111.0(5) . . ?
C54 C52 H52 106.8 . . ?
C35 C34 H34 120.0 . . ?
C33 C34 C35 120.0(4) . . ?
C33 C34 H34 120.0 . . ?
C9 C8 H8 119.7 . . ?
C7 C8 C9 120.6(4) . . ?
C7 C8 H8 119.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C48 C47 H47 118.9 . . ?
C46 C47 C48 122.3(5) . . ?
C46 C47 H47 118.9 . . ?
C47 C46 H46 120.0 . . ?
C45 C46 C47 119.9(5) . . ?
C45 C46 H46 120.0 . . ?
C44 C45 H45 119.7 . . ?
C46 C45 C44 120.5(5) . . ?
C46 C45 H45 119.7 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C17 C25 H25 107.4 . . ?
C26 C25 C17 112.8(7) . . ?
C26 C25 H25 107.4 . . ?
C27 C25 C17 110.4(5) . . ?
C27 C25 H25 107.4 . . ?
C27 C25 C26 111.3(6) . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C21 C20 H20 119.2 . . ?
C19 C20 C21 121.6(6) . . ?
C19 C20 H20 119.2 . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.7(5) . . ?
C19 C18 H18 119.2 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C19 C18 120.2(5) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
As6 Fe2B As6 95.9(2) . 2_453 ?
As6 Fe2B As5 74.4(2) . 2_453 ?
As6 Fe2B As5 54.90(17) 2_453 2_453 ?
As6 Fe2B As5 57.2(2) . . ?
As6 Fe2B As5 72.0(2) 2_453 . ?
As5 Fe2B As5 101.5(3) . 2_453 ?
N4A Fe2B As6 96.2(6) . . ?
N4A Fe2B As6 145.4(6) . 2_453 ?
N4A Fe2B As5 97.9(5) . 2_453 ?
N4A Fe2B As5 140.3(6) . . ?
N4A Fe2B N3A 91.6(7) . . ?
N3A Fe2B As6 97.0(5) . 2_453 ?
N3A Fe2B As6 144.6(6) . . ?
N3A Fe2B As5 138.6(6) . 2_453 ?
N3A Fe2B As5 96.2(5) . . ?
As6 As5 As6 84.21(19) . 2_453 ?
As6 As5 Fe2B 61.10(19) . 2_453 ?
As6 As5 Fe2B 56.7(2) . . ?
Fe2B As5 As6 53.37(17) . 2_453 ?
Fe2B As5 As6 49.0(2) 2_453 2_453 ?
Fe2B As5 Fe2B 78.5(3) . 2_453 ?
Fe2A As4 Fe2A 94.39(10) 2_453 . ?
As3 As4 Fe2A 59.79(9) . . ?
As3 As4 Fe2A 59.83(8) 2_453 . ?
C31 N4A Fe2B 130.7(10) . . ?
C30A N4A C31 102.3(15) . . ?
C30A N4A Fe2B 127.0(15) . . ?
N4A C30A H30A 117.3 . . ?
N4A C30A C29A 125(2) . . ?
C29A C30A H30A 117.3 . . ?
C30A C29A H29A 120.0 . . ?
C28A C29A C30A 120(2) . . ?
C28A C29A H29A 120.0 . . ?
C29A C28A H28A 116.0 . . ?
N3A C28A C29A 128(2) . . ?
N3A C28A H28A 116.0 . . ?
C43 N3A Fe2B 134.1(11) . . ?
C28A N3A C43 103.5(14) . . ?
C28A N3A Fe2B 122.5(14) . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.699
_oxdiff_exptl_absorpt_empirical_full_min 0.762
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2019410'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2020-07-27 deposited with the CCDC.	2020-09-28 downloaded from the CCDC.
;
_audit_creation_date             2016-12-19
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2016.12.12 svn.r3370 for OlexSys, GUI svn.r5282)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H100 As8 Fe4 N8, 2.5(C7 H8)'
_chemical_formula_sum            'C101.50 H120 As8 Fe4 N8'
_chemical_formula_weight         2274.81
_chemical_melting_point          ?
_chemical_oxdiff_formula         C101.5H120As8Fe4N8
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'
As As -0.9300 1.0051 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_symmetry_space_group_name_H-M_alt 'P -1'
_cell_length_a                   13.60288(12)
_cell_length_b                   14.75365(14)
_cell_length_c                   26.0325(2)
_cell_angle_alpha                82.1763(8)
_cell_angle_beta                 76.4461(8)
_cell_angle_gamma                78.1144(8)
_cell_volume                     4948.88(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    20321
_cell_measurement_temperature    123.00(14)
_cell_measurement_theta_max      66.4800
_cell_measurement_theta_min      3.3860
_cell_oxdiff_angle_alpha         82.1763(8)
_cell_oxdiff_angle_beta          76.4461(8)
_cell_oxdiff_angle_gamma         78.1144(8)
_cell_oxdiff_length_a            13.60288(12)
_cell_oxdiff_length_b            14.75365(14)
_cell_oxdiff_length_c            26.0325(2)
_cell_oxdiff_measurement_reflns_used 20321
_cell_oxdiff_volume              4948.88(8)
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.957
_exptl_absorpt_correction_T_max  0.478
_exptl_absorpt_correction_T_min  0.182
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2549.000
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -9 5 0.0721
0 8 -7 0.0806
-8 -1 2 0.1312
9 1 3 0.1371
3 0 -14 0.0720
1 -4 -15 0.0747
0 -6 -13 0.0919
-7 -2 -12 0.1511
0 -9 3 0.0653
0 9 -5 0.0807
-2 -2 15 0.0606
-1 4 15 0.0823
2 0 -15 0.0631
8 0 7 0.1364
-8 -5 -6 0.1527
-2 3 15 0.0626
-3 -5 10 0.0800
-2 2 15 0.0557
0 9 2 0.0846
7 -4 -4 0.1161

_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.318
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.123
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0000 -9.0000 5.0000 -0.3261 0.0555 0.9782
0.0000 8.0000 -7.0000 0.4524 -0.0942 -0.8789
-8.0000 -1.0000 2.0000 0.0525 -0.9379 0.2386
9.0000 1.0000 3.0000 -0.3545 0.9402 -0.2093
3.0000 0.0000 -14.0000 0.7208 0.6637 -0.1682
1.0000 -4.0000 -15.0000 0.7900 0.5817 0.2612
-0.0000 -6.0000 -13.0000 0.6844 0.4840 0.4980
-7.0000 -2.0000 -12.0000 0.8088 -0.4737 0.2022
-0.0000 -9.0000 3.0000 -0.2355 0.2164 0.9457
0.0000 9.0000 -5.0000 0.3477 -0.1711 -0.9633
-2.0000 -2.0000 15.0000 -0.8133 -0.5077 0.3664
-1.0000 4.0000 15.0000 -0.7900 -0.5817 -0.2612
2.0000 0.0000 -15.0000 0.7984 0.5708 -0.1621
8.0000 -0.0000 7.0000 -0.5648 0.7657 -0.0570
-8.0000 -5.0000 -6.0000 0.4713 -0.6304 0.5764
-2.0000 3.0000 15.0000 -0.7760 -0.6656 -0.1442
-3.0000 -5.0000 10.0000 -0.5337 -0.4151 0.6435
-2.0000 2.0000 15.0000 -0.7834 -0.6340 -0.0421
0.0000 9.0000 2.0000 -0.0450 -0.3296 -0.9015
7.0000 -4.0000 -4.0000 0.0439 1.0257 0.2693

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            32388
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        66.512
_diffrn_reflns_theta_max         66.512
_diffrn_reflns_theta_min         3.396
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5431
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.9853
_diffrn_measured_fraction_theta_max 0.9690
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     17.00 105.00   0.50    4.00    --   41.44  38.00  30.00  176
  2  ω    -33.00  68.00   0.50    4.00    --   41.44 -38.00-150.00  202
  3  ω     -6.00  74.00   0.50    4.00    --   41.44 -77.00  90.00  160
  4  ω     25.00 112.00   0.50   15.00    --   93.50 -80.00  23.00  174
  5  ω    123.00 168.00   0.50   15.00    --   93.50  45.00 -90.00   90
  6  ω     19.00  72.00   0.50   15.00    --   93.50 -45.00  30.00  106
  7  ω     68.00 103.00   0.50   15.00    --   93.50  45.00 -90.00   70
  8  ω     34.00  85.00   0.50   15.00    --   93.50  15.00  60.00  102
  9  ω    115.00 177.00   0.50   15.00    --   93.50  15.00  60.00  124
 10  ω     13.00 113.00   0.50   15.00    --   93.50 -80.00 116.00  200
 11  ω     29.00  68.00   0.50   15.00    --   93.50 -45.00-120.00   78
 12  ω     67.00 168.00   0.50   15.00    --   93.50  45.00-180.00  202
 13  ω     17.00 107.00   0.50   15.00    --   93.50 -80.00 -44.00  180
 14  ω     18.00 109.00   0.50   15.00    --   93.50 -80.00-150.00  182
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0215155000
_diffrn_orient_matrix_UB_12      0.0074665000
_diffrn_orient_matrix_UB_13      -0.0560930000
_diffrn_orient_matrix_UB_21      0.1155270000
_diffrn_orient_matrix_UB_22      -0.0315907000
_diffrn_orient_matrix_UB_23      -0.0226519000
_diffrn_orient_matrix_UB_31      -0.0148459000
_diffrn_orient_matrix_UB_32      -0.1021301000
_diffrn_orient_matrix_UB_33      0.0088302000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16065
_reflns_number_total             16930
_reflns_odcompleteness_completeness 98.53
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.920
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1215
_refine_ls_number_reflns         16930
_refine_ls_number_restraints     495
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0279
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0486P)²+0.9718P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0754
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C99-C100
 1.51 with sigma of 0.02
 C106-C107
 1.51 with sigma of 0.02
 C92-C93
 1.51 with sigma of 0.02
 C100-C101 \\sim C101-C102 \\sim C102-C103 \\sim C103-C104 \\sim C104-C105
\\sim C105-C100
 with sigma of 0.02
 C100-C104 \\sim C100-C102 \\sim C105-C103 \\sim C101-C105 \\sim C102-C104
\\sim C101-C103
 with sigma of 0.04
 C99-C105 \\sim C99-C101
 with sigma of 0.04
 C107-C112 \\sim C112-C111 \\sim C111-C110 \\sim C110-C109 \\sim C109-C108
\\sim C108-C107
 with sigma of 0.02
 C107-C109 \\sim C107-C111 \\sim C108-C110 \\sim C112-C108 \\sim C111-C109
\\sim C112-C110
 with sigma of 0.04
 C106-C108 \\sim C106-C112
 with sigma of 0.04
 C93-C94 \\sim C94-C95 \\sim C95-C96 \\sim C96-C97 \\sim C97-C98 \\sim C98-C93
 with sigma of 0.02
 C93-C97 \\sim C93-C95 \\sim C98-C96 \\sim C94-C98 \\sim C95-C97 \\sim C94-C96
 with sigma of 0.04
 C92-C98 \\sim C92-C94
 with sigma of 0.04
3. Restrained planarity
 C99, C100, C101, C102, C103, C104, C105
 with sigma of 0.1
 C106, C107, C112, C111, C110, C109, C108
 with sigma of 0.1
 C92, C93, C94, C95, C96, C97, C98
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C99 \\sim C100 \\sim C101 \\sim C102 \\sim C103 \\sim C104 \\sim C105: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C106 \\sim C107 \\sim C112 \\sim C111 \\sim C110 \\sim C109 \\sim C108: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C92 \\sim C93 \\sim C94 \\sim C95 \\sim C96 \\sim C97 \\sim C98: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C103) \\sim Ueq, Uanis(C99) \\sim Ueq, Uanis(C100) \\sim Ueq, Uanis(C105)
\\sim Ueq, Uanis(C101) \\sim Ueq, Uanis(C104) \\sim Ueq, Uanis(C102) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C108) \\sim Ueq, Uanis(C103) \\sim Ueq, Uanis(C104) \\sim Ueq,
Uanis(C105) \\sim Ueq, Uanis(C106) \\sim Ueq, Uanis(C107) \\sim Ueq,
Uanis(C102) \\sim Ueq, Uanis(C100) \\sim Ueq, Uanis(C112) \\sim Ueq,
Uanis(C109) \\sim Ueq, Uanis(C101) \\sim Ueq, Uanis(C99) \\sim Ueq, Uanis(C111)
\\sim Ueq, Uanis(C110) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C92) \\sim Ueq, Uanis(C93) \\sim Ueq, Uanis(C94) \\sim Ueq, Uanis(C98)
\\sim Ueq, Uanis(C95) \\sim Ueq, Uanis(C97) \\sim Ueq, Uanis(C96) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C99, C100, C101, C102, C103, C104, C105
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C106, C107, C112, C111, C110, C109, C108
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C92, C93, C94, C95, C96, C97, C98
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: C99(0.5) H99A(0.5) H99B(0.5) H99C(0.5) C100(0.5) C101(0.5)
 H101(0.5) C102(0.5) H102(0.5) C103(0.5) H103(0.5) C104(0.5) H104(0.5)
 C105(0.5) H105(0.5) C106(0.5) H10A(0.5) H10B(0.5) H10C(0.5) C107(0.5)
 C112(0.5) H112(0.5) C111(0.5) H111(0.5) C110(0.5) H110(0.5) C109(0.5)
 H109(0.5) C108(0.5) H108(0.5) C92(0.5) H92A(0.5) H92B(0.5) H92C(0.5) C93(0.5)
 C94(0.5) H94(0.5) C95(0.5) H95(0.5) C96(0.5) H96(0.5) C97(0.5) H97(0.5)
 C98(0.5) H98(0.5)
7.a Me refined with riding coordinates:
 C99(H99A,H99B,H99C), C106(H10A,H10B,H10C)
7.b Aromatic/amide H refined with riding coordinates:
 C81(H81), C80(H80), C79(H79), C50(H50), C51(H51), C66(H66), C8(H8), C72(H72),
 C71(H71), C10(H10), C37(H37), C31(H31), C73(H73), C52(H52), C24(H24), C9(H9),
 C45(H45), C18(H18), C29(H29), C30(H30), C17(H17), C58(H58), C3(H3), C38(H38),
 C16(H16), C39(H39), C59(H59), C60(H60), C88(H88), C87(H87), C91(H91), C89(H89),
  C90(H90), C101(H101), C102(H102), C103(H103), C104(H104), C105(H105),
 C112(H112), C111(H111), C110(H110), C109(H109), C108(H108), C94(H94), C95(H95),
  C96(H96), C97(H97), C98(H98)
7.c Idealised Me refined as rotating group:
 C83(H83A,H83B,H83C), C26(H26A,H26B,H26C), C76(H76A,H76B,H76C), C84(H84A,H84B,
 H84C), C33(H33A,H33B,H33C), C75(H75A,H75B,H75C), C55(H55A,H55B,H55C), C13(H13A,
 H13B,H13C), C21(H21A,H21B,H21C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C),
 C43(H43A,H43B,H43C), C68(H68A,H68B,H68C), C34(H34A,H34B,H34C), C20(H20A,H20B,
 H20C), C12(H12A,H12B,H12C), C62(H62A,H62B,H62C), C5(H5A,H5B,H5C), C42(H42A,
 H42B,H42C), C22(H22A,H22B,H22C), C41(H41A,H41B,H41C), C54(H54A,H54B,H54C),
 C47(H47A,H47B,H47C), C1(H1A,H1B,H1C), C85(H85A,H85B,H85C), C92(H92A,H92B,H92C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
As6 As 0.31060(2) 0.46364(2) 0.79758(2) 0.02289(6) Uani 1 1 d . . . . .
As1 As 0.52854(2) 0.59376(2) 0.73693(2) 0.02257(6) Uani 1 1 d . . . . .
As4 As 0.56856(2) 0.33297(2) 0.73563(2) 0.02310(6) Uani 1 1 d . . . . .
As8 As 0.58913(2) 0.45319(2) 0.78913(2) 0.02267(6) Uani 1 1 d . . . . .
As3 As 0.49968(2) 0.42686(2) 0.66293(2) 0.02275(6) Uani 1 1 d . . . . .
As5 As 0.39721(2) 0.30502(2) 0.78050(2) 0.02314(6) Uani 1 1 d . . . . .
As2 As 0.38440(2) 0.54976(2) 0.71259(2) 0.02268(6) Uani 1 1 d . . . . .
As7 As 0.42695(2) 0.47586(2) 0.85390(2) 0.02207(6) Uani 1 1 d . . . . .
Fe1 Fe 0.60630(3) 0.55727(2) 0.64154(2) 0.02276(8) Uani 1 1 d . . . . .
Fe3 Fe 0.41326(3) 0.30404(2) 0.87677(2) 0.02198(8) Uani 1 1 d . . . . .
Fe4 Fe 0.44533(3) 0.64783(2) 0.82884(2) 0.02107(8) Uani 1 1 d . . . . .
Fe2 Fe 0.38189(3) 0.30492(2) 0.68380(2) 0.02294(8) Uani 1 1 d . . . . .
N5 N 0.52446(14) 0.22401(13) 0.90909(8) 0.0249(4) Uani 1 1 d . . . . .
N4 N 0.25405(15) 0.34238(13) 0.65545(8) 0.0259(4) Uani 1 1 d . . . . .
N1 N 0.75676(15) 0.52379(14) 0.61302(8) 0.0278(4) Uani 1 1 d . . . . .
N3 N 0.41489(15) 0.18316(13) 0.65328(8) 0.0261(4) Uani 1 1 d . . . . .
N7 N 0.54200(14) 0.71748(13) 0.84739(7) 0.0245(4) Uani 1 1 d . . . . .
N8 N 0.32449(14) 0.74801(13) 0.84980(8) 0.0245(4) Uani 1 1 d . . . . .
N6 N 0.30224(14) 0.26140(13) 0.93349(8) 0.0254(4) Uani 1 1 d . . . . .
N2 N 0.59336(15) 0.67542(13) 0.59417(8) 0.0267(4) Uani 1 1 d . . . . .
C49 C 0.15146(18) 0.38624(16) 0.94516(9) 0.0274(5) Uani 1 1 d . . . . .
C82 C 0.66522(18) 0.61051(16) 0.89150(9) 0.0256(5) Uani 1 1 d . . . . .
C14 C 0.80221(18) 0.43036(17) 0.62872(10) 0.0281(5) Uani 1 1 d . . . . .
C19 C 0.83696(18) 0.40956(19) 0.67635(10) 0.0326(5) Uani 1 1 d . . . . .
C81 C 0.76408(19) 0.56056(17) 0.88991(10) 0.0292(5) Uani 1 1 d . . . . .
H81 H 0.778766 0.520502 0.920025 0.035 Uiso 1 1 calc R . . . .
C69 C 0.22335(17) 0.72555(15) 0.85886(9) 0.0257(5) Uani 1 1 d . . . . .
C67 C 0.33021(18) 0.83302(15) 0.85972(9) 0.0277(5) Uani 1 1 d . . . . .
C83 C 0.58212(19) 0.60750(17) 0.94112(10) 0.0311(5) Uani 1 1 d . . . . .
H83A H 0.609324 0.564923 0.968897 0.047 Uiso 1 1 calc GR . . . .
H83B H 0.524101 0.585652 0.933557 0.047 Uiso 1 1 calc GR . . . .
H83C H 0.558864 0.669970 0.953191 0.047 Uiso 1 1 calc GR . . . .
C77 C 0.64476(17) 0.66819(15) 0.84611(9) 0.0239(4) Uani 1 1 d . . . . .
C78 C 0.72280(18) 0.67706(16) 0.80080(9) 0.0266(5) Uani 1 1 d . . . . .
C27 C 0.19832(18) 0.43249(17) 0.66861(10) 0.0279(5) Uani 1 1 d . . . . .
C56 C 0.62772(17) 0.23061(15) 0.88225(9) 0.0245(5) Uani 1 1 d . . . . .
C44 C 0.50998(19) 0.16695(17) 0.95360(10) 0.0304(5) Uani 1 1 d . . . . .
C25 C 0.22160(19) 0.29538(17) 0.62414(10) 0.0296(5) Uani 1 1 d . . . . .
C74 C 0.17766(18) 0.69491(16) 0.91058(10) 0.0285(5) Uani 1 1 d . . . . .
C6 C 0.49076(18) 0.72380(15) 0.59308(9) 0.0254(5) Uani 1 1 d . . . . .
C80 C 0.84160(19) 0.56808(18) 0.84526(10) 0.0325(5) Uani 1 1 d . . . . .
H80 H 0.908759 0.533176 0.844787 0.039 Uiso 1 1 calc R . . . .
C65 C 0.51955(18) 0.80552(15) 0.85889(9) 0.0260(5) Uani 1 1 d . . . . .
C57 C 0.67705(18) 0.29409(17) 0.89719(10) 0.0288(5) Uani 1 1 d . . . . .
C53 C 0.14909(19) 0.25008(17) 0.90225(10) 0.0292(5) Uani 1 1 d . . . . .
C32 C 0.21664(18) 0.51050(17) 0.63325(10) 0.0296(5) Uani 1 1 d . . . . .
C26 C 0.1242(2) 0.33613(19) 0.60446(11) 0.0370(6) Uani 1 1 d . . . . .
H26A H 0.068508 0.355101 0.634544 0.056 Uiso 1 1 calc GR . . . .
H26B H 0.105562 0.289317 0.586999 0.056 Uiso 1 1 calc GR . . . .
H26C H 0.135548 0.390413 0.579088 0.056 Uiso 1 1 calc GR . . . .
C70 C 0.17254(19) 0.73513(16) 0.81684(10) 0.0297(5) Uani 1 1 d . . . . .
C7 C 0.4423(2) 0.70245(16) 0.55551(9) 0.0300(5) Uani 1 1 d . . . . .
C79 C 0.82110(18) 0.62645(17) 0.80140(10) 0.0308(5) Uani 1 1 d . . . . .
H79 H 0.874942 0.632196 0.771097 0.037 Uiso 1 1 calc R . . . .
C46 C 0.31594(19) 0.20131(17) 0.97543(10) 0.0307(5) Uani 1 1 d . . . . .
C11 C 0.44027(19) 0.78957(15) 0.62935(9) 0.0279(5) Uani 1 1 d . . . . .
C50 C 0.05270(19) 0.42330(17) 0.93740(10) 0.0318(5) Uani 1 1 d . . . . .
H50 H 0.019982 0.482764 0.948715 0.038 Uiso 1 1 calc R . . . .
C51 C 0.00167(19) 0.37501(18) 0.91356(11) 0.0346(5) Uani 1 1 d . . . . .
H51 H -0.066062 0.400782 0.908974 0.042 Uiso 1 1 calc R . . . .
C66 C 0.42123(19) 0.86026(16) 0.86231(10) 0.0289(5) Uani 1 1 d . . . . .
H66 H 0.415876 0.923973 0.866973 0.035 Uiso 1 1 calc R . . . .
C8 C 0.3417(2) 0.74691(18) 0.55518(11) 0.0360(6) Uani 1 1 d . . . . .
H8 H 0.308225 0.734126 0.529508 0.043 Uiso 1 1 calc R . . . .
C28 C 0.13097(18) 0.44135(19) 0.71823(10) 0.0326(5) Uani 1 1 d . . . . .
C72 C 0.0274(2) 0.68475(19) 0.87918(11) 0.0371(6) Uani 1 1 d . . . . .
H72 H -0.040038 0.671207 0.886117 0.045 Uiso 1 1 calc R . . . .
C15 C 0.80515(19) 0.35967(18) 0.59701(10) 0.0327(5) Uani 1 1 d . . . . .
C48 C 0.19912(17) 0.29968(16) 0.92729(9) 0.0246(5) Uani 1 1 d . . . . .
C71 C 0.0743(2) 0.71316(18) 0.82811(11) 0.0354(6) Uani 1 1 d . . . . .
H71 H 0.038990 0.717810 0.800154 0.042 Uiso 1 1 calc R . . . .
C10 C 0.3386(2) 0.83082(16) 0.62828(11) 0.0339(5) Uani 1 1 d . . . . .
H10 H 0.302551 0.874220 0.653083 0.041 Uiso 1 1 calc R . . . .
C76 C 0.2194(2) 0.77261(19) 0.76195(10) 0.0354(6) Uani 1 1 d . . . . .
H76A H 0.215608 0.839837 0.761106 0.053 Uiso 1 1 calc GR . . . .
H76B H 0.181644 0.760293 0.736641 0.053 Uiso 1 1 calc GR . . . .
H76C H 0.291477 0.742153 0.752301 0.053 Uiso 1 1 calc GR . . . .
C84 C 0.70410(19) 0.74057(17) 0.75222(10) 0.0315(5) Uani 1 1 d . . . . .
H84A H 0.720289 0.704079 0.721578 0.047 Uiso 1 1 calc GR . . . .
H84B H 0.748053 0.787691 0.745447 0.047 Uiso 1 1 calc GR . . . .
H84C H 0.631795 0.771219 0.758054 0.047 Uiso 1 1 calc GR . . . .
C37 C 0.5662(2) -0.00206(17) 0.72919(11) 0.0355(6) Uani 1 1 d . . . . .
H37 H 0.555266 -0.046761 0.758883 0.043 Uiso 1 1 calc R . . . .
C2 C 0.81487(19) 0.57950(18) 0.58116(11) 0.0351(6) Uani 1 1 d . . . . .
C33 C 0.2917(2) 0.50016(18) 0.58052(10) 0.0353(6) Uani 1 1 d . . . . .
H33A H 0.359792 0.469888 0.586591 0.053 Uiso 1 1 calc GR . . . .
H33B H 0.295872 0.561726 0.561426 0.053 Uiso 1 1 calc GR . . . .
H33C H 0.268224 0.462150 0.559369 0.053 Uiso 1 1 calc GR . . . .
C35 C 0.50050(18) 0.12019(15) 0.66878(9) 0.0260(5) Uani 1 1 d . . . . .
C31 C 0.1664(2) 0.59807(18) 0.64792(12) 0.0374(6) Uani 1 1 d . . . . .
H31 H 0.177223 0.651622 0.624092 0.045 Uiso 1 1 calc R . . . .
C61 C 0.67701(19) 0.17465(17) 0.84097(10) 0.0317(5) Uani 1 1 d . . . . .
C75 C 0.2339(2) 0.68542(19) 0.95523(10) 0.0352(6) Uani 1 1 d . . . . .
H75A H 0.297411 0.639376 0.947744 0.053 Uiso 1 1 calc GR . . . .
H75B H 0.190062 0.665088 0.988598 0.053 Uiso 1 1 calc GR . . . .
H75C H 0.250831 0.745629 0.958309 0.053 Uiso 1 1 calc GR . . . .
C73 C 0.0786(2) 0.67598(18) 0.92029(11) 0.0346(5) Uani 1 1 d . . . . .
H73 H 0.045836 0.656889 0.955351 0.042 Uiso 1 1 calc R . . . .
C55 C 0.2048(2) 0.4374(2) 0.97339(11) 0.0381(6) Uani 1 1 d . . . . .
H55A H 0.265328 0.455740 0.948717 0.057 Uiso 1 1 calc GR . . . .
H55B H 0.226243 0.396813 1.003358 0.057 Uiso 1 1 calc GR . . . .
H55C H 0.157488 0.493104 0.986491 0.057 Uiso 1 1 calc GR . . . .
C13 C 0.4986(2) 0.63467(19) 0.51560(11) 0.0392(6) Uani 1 1 d . . . . .
H13A H 0.556805 0.659487 0.492417 0.059 Uiso 1 1 calc GR . . . .
H13B H 0.451764 0.625143 0.494211 0.059 Uiso 1 1 calc GR . . . .
H13C H 0.523943 0.575194 0.534169 0.059 Uiso 1 1 calc GR . . . .
C40 C 0.6004(2) 0.12620(17) 0.64048(10) 0.0326(5) Uani 1 1 d . . . . .
C52 C 0.0492(2) 0.28914(18) 0.89637(11) 0.0339(5) Uani 1 1 d . . . . .
H52 H 0.013399 0.256003 0.880239 0.041 Uiso 1 1 calc R . . . .
C36 C 0.4818(2) 0.05634(16) 0.71340(10) 0.0287(5) Uani 1 1 d . . . . .
C24 C 0.2749(2) 0.20827(17) 0.60835(10) 0.0333(5) Uani 1 1 d . . . . .
H24 H 0.245953 0.181575 0.585465 0.040 Uiso 1 1 calc R . . . .
C9 C 0.2898(2) 0.80967(18) 0.59188(11) 0.0364(6) Uani 1 1 d . . . . .
H9 H 0.220455 0.838099 0.591908 0.044 Uiso 1 1 calc R . . . .
C45 C 0.4136(2) 0.15666(18) 0.98399(11) 0.0352(6) Uani 1 1 d . . . . .
H45 H 0.413528 0.113707 1.014696 0.042 Uiso 1 1 calc R . . . .
C21 C 0.7705(2) 0.3833(2) 0.54527(11) 0.0408(6) Uani 1 1 d . . . . .
H21A H 0.698504 0.414757 0.551839 0.061 Uiso 1 1 calc GR . . . .
H21B H 0.777275 0.326103 0.528532 0.061 Uiso 1 1 calc GR . . . .
H21C H 0.813274 0.424509 0.521711 0.061 Uiso 1 1 calc GR . . . .
C18 C 0.8727(2) 0.3167(2) 0.69174(11) 0.0413(6) Uani 1 1 d . . . . .
H18 H 0.896063 0.301496 0.724019 0.050 Uiso 1 1 calc R . . . .
C63 C 0.6231(2) 0.35407(19) 0.94120(12) 0.0390(6) Uani 1 1 d . . . . .
H63A H 0.559619 0.391392 0.932617 0.059 Uiso 1 1 calc GR . . . .
H63B H 0.668042 0.395418 0.945400 0.059 Uiso 1 1 calc GR . . . .
H63C H 0.606480 0.314612 0.974335 0.059 Uiso 1 1 calc GR . . . .
C23 C 0.3641(2) 0.15567(16) 0.62153(10) 0.0297(5) Uani 1 1 d . . . . .
C4 C 0.6721(2) 0.71275(17) 0.56525(10) 0.0333(5) Uani 1 1 d . . . . .
C64 C 0.6019(2) 0.85022(17) 0.86996(11) 0.0343(5) Uani 1 1 d . . . . .
H64A H 0.635675 0.809828 0.896321 0.052 Uiso 1 1 calc GR . . . .
H64B H 0.570664 0.910567 0.883683 0.052 Uiso 1 1 calc GR . . . .
H64C H 0.652880 0.859283 0.837069 0.052 Uiso 1 1 calc GR . . . .
C29 C 0.0841(2) 0.5307(2) 0.73162(11) 0.0401(6) Uani 1 1 d . . . . .
H29 H 0.039736 0.538394 0.765436 0.048 Uiso 1 1 calc R . . . .
C43 C 0.6028(2) 0.10989(19) 0.97299(12) 0.0405(6) Uani 1 1 d . . . . .
H43A H 0.645719 0.071827 0.945111 0.061 Uiso 1 1 calc GR . . . .
H43B H 0.579723 0.069326 1.004730 0.061 Uiso 1 1 calc GR . . . .
H43C H 0.642791 0.151648 0.981650 0.061 Uiso 1 1 calc GR . . . .
C30 C 0.1005(2) 0.6078(2) 0.69711(12) 0.0424(7) Uani 1 1 d . . . . .
H30 H 0.066750 0.667917 0.706954 0.051 Uiso 1 1 calc R . . . .
C17 C 0.8750(2) 0.2466(2) 0.66155(13) 0.0467(7) Uani 1 1 d . . . . .
H17 H 0.898983 0.183659 0.673035 0.056 Uiso 1 1 calc R . . . .
C58 C 0.7777(2) 0.2990(2) 0.87069(11) 0.0384(6) Uani 1 1 d . . . . .
H58 H 0.812429 0.341474 0.880471 0.046 Uiso 1 1 calc R . . . .
C68 C 0.2327(2) 0.90534(17) 0.87021(12) 0.0375(6) Uani 1 1 d . . . . .
H68A H 0.196489 0.910458 0.841243 0.056 Uiso 1 1 calc GR . . . .
H68B H 0.250344 0.965641 0.872395 0.056 Uiso 1 1 calc GR . . . .
H68C H 0.188261 0.886666 0.903777 0.056 Uiso 1 1 calc GR . . . .
C3 C 0.7752(2) 0.66826(19) 0.56005(12) 0.0403(6) Uani 1 1 d . . . . .
H3 H 0.824633 0.703057 0.539436 0.048 Uiso 1 1 calc R . . . .
C34 C 0.1078(2) 0.3572(2) 0.75516(11) 0.0423(6) Uani 1 1 d . . . . .
H34A H 0.082573 0.315920 0.736799 0.063 Uiso 1 1 calc GR . . . .
H34B H 0.055279 0.376773 0.786346 0.063 Uiso 1 1 calc GR . . . .
H34C H 0.170617 0.324066 0.766424 0.063 Uiso 1 1 calc GR . . . .
C38 C 0.6649(2) 0.00395(18) 0.70256(12) 0.0401(6) Uani 1 1 d . . . . .
H38 H 0.721322 -0.035779 0.714285 0.048 Uiso 1 1 calc R . . . .
C20 C 0.8399(2) 0.4848(2) 0.70873(11) 0.0429(7) Uani 1 1 d . . . . .
H20A H 0.902682 0.510537 0.694235 0.064 Uiso 1 1 calc GR . . . .
H20B H 0.839163 0.459002 0.745528 0.064 Uiso 1 1 calc GR . . . .
H20C H 0.779701 0.534105 0.707658 0.064 Uiso 1 1 calc GR . . . .
C12 C 0.4943(2) 0.81832(17) 0.66691(10) 0.0357(6) Uani 1 1 d . . . . .
H12A H 0.552006 0.768873 0.672708 0.054 Uiso 1 1 calc GR . . . .
H12B H 0.446054 0.829252 0.700839 0.054 Uiso 1 1 calc GR . . . .
H12C H 0.520171 0.875590 0.651710 0.054 Uiso 1 1 calc GR . . . .
C62 C 0.6238(2) 0.10659(19) 0.82518(13) 0.0439(7) Uani 1 1 d . . . . .
H62A H 0.605409 0.061690 0.855584 0.066 Uiso 1 1 calc GR . . . .
H62B H 0.669902 0.073605 0.795955 0.066 Uiso 1 1 calc GR . . . .
H62C H 0.561360 0.140016 0.813703 0.066 Uiso 1 1 calc GR . . . .
C5 C 0.6508(2) 0.8068(2) 0.53476(12) 0.0445(7) Uani 1 1 d . . . . .
H5A H 0.609366 0.803360 0.509196 0.067 Uiso 1 1 calc GR . . . .
H5B H 0.716028 0.825096 0.515797 0.067 Uiso 1 1 calc GR . . . .
H5C H 0.613295 0.852892 0.559498 0.067 Uiso 1 1 calc GR . . . .
C16 C 0.8421(2) 0.26847(19) 0.61432(13) 0.0419(6) Uani 1 1 d . . . . .
H16 H 0.844829 0.220009 0.593171 0.050 Uiso 1 1 calc R . . . .
C42 C 0.3742(2) 0.05009(18) 0.74308(11) 0.0371(6) Uani 1 1 d . . . . .
H42A H 0.376416 0.002401 0.773135 0.056 Uiso 1 1 calc GR . . . .
H42B H 0.335915 0.033456 0.719295 0.056 Uiso 1 1 calc GR . . . .
H42C H 0.340078 0.110330 0.756198 0.056 Uiso 1 1 calc GR . . . .
C22 C 0.4052(2) 0.06323(17) 0.59862(12) 0.0408(6) Uani 1 1 d . . . . .
H22A H 0.474973 0.063098 0.577410 0.061 Uiso 1 1 calc GR . . . .
H22B H 0.360625 0.053334 0.576046 0.061 Uiso 1 1 calc GR . . . .
H22C H 0.406553 0.013253 0.627534 0.061 Uiso 1 1 calc GR . . . .
C41 C 0.6189(2) 0.1927(2) 0.59183(12) 0.0435(7) Uani 1 1 d . . . . .
H41A H 0.574382 0.186772 0.568266 0.065 Uiso 1 1 calc GR . . . .
H41B H 0.691009 0.178289 0.573305 0.065 Uiso 1 1 calc GR . . . .
H41C H 0.603364 0.256411 0.602069 0.065 Uiso 1 1 calc GR . . . .
C39 C 0.6824(2) 0.06779(18) 0.65862(12) 0.0390(6) Uani 1 1 d . . . . .
H39 H 0.750950 0.071821 0.640674 0.047 Uiso 1 1 calc R . . . .
C59 C 0.8277(2) 0.2438(2) 0.83087(11) 0.0443(7) Uani 1 1 d . . . . .
H59 H 0.896677 0.247534 0.813686 0.053 Uiso 1 1 calc R . . . .
C54 C 0.1995(2) 0.15652(18) 0.88327(12) 0.0404(6) Uani 1 1 d . . . . .
H54A H 0.268503 0.159986 0.861932 0.061 Uiso 1 1 calc GR . . . .
H54B H 0.158254 0.138044 0.861586 0.061 Uiso 1 1 calc GR . . . .
H54C H 0.204525 0.110506 0.913892 0.061 Uiso 1 1 calc GR . . . .
C60 C 0.7776(2) 0.1824(2) 0.81553(11) 0.0412(6) Uani 1 1 d . . . . .
H60 H 0.812317 0.145107 0.787374 0.049 Uiso 1 1 calc R . . . .
C47 C 0.2233(2) 0.1791(2) 1.01675(12) 0.0453(7) Uani 1 1 d . . . . .
H47A H 0.185024 0.235928 1.032683 0.068 Uiso 1 1 calc GR . . . .
H47B H 0.246129 0.133042 1.044397 0.068 Uiso 1 1 calc GR . . . .
H47C H 0.178704 0.153815 0.999920 0.068 Uiso 1 1 calc GR . . . .
C1 C 0.9304(2) 0.5471(2) 0.56655(13) 0.0459(7) Uani 1 1 d . . . . .
H1A H 0.958808 0.539005 0.598495 0.069 Uiso 1 1 calc GR . . . .
H1B H 0.961480 0.593620 0.540833 0.069 Uiso 1 1 calc GR . . . .
H1C H 0.945416 0.487694 0.550877 0.069 Uiso 1 1 calc GR . . . .
C86 C -0.0420(3) 0.9545(2) 0.77035(18) 0.0634(10) Uani 1 1 d . . . . .
C88 C 0.0848(3) 1.0518(3) 0.7363(3) 0.0866(15) Uani 1 1 d . . . . .
H88 H 0.124526 1.093855 0.742246 0.104 Uiso 1 1 calc R . . . .
C87 C 0.0166(3) 1.0140(3) 0.7788(2) 0.0738(12) Uani 1 1 d . . . . .
H87 H 0.010847 1.029714 0.813686 0.089 Uiso 1 1 calc R . . . .
C91 C -0.0314(3) 0.9320(3) 0.71969(19) 0.0718(11) Uani 1 1 d . . . . .
H91 H -0.071312 0.890336 0.713677 0.086 Uiso 1 1 calc R . . . .
C89 C 0.0939(4) 1.0277(3) 0.6861(2) 0.0891(16) Uani 1 1 d . . . . .
H89 H 0.140806 1.052350 0.657184 0.107 Uiso 1 1 calc R . . . .
C85 C -0.1166(3) 0.9152(3) 0.8160(2) 0.0887(14) Uani 1 1 d . . . . .
H85A H -0.080635 0.886090 0.844248 0.133 Uiso 1 1 calc GR . . . .
H85B H -0.145564 0.868513 0.803794 0.133 Uiso 1 1 calc GR . . . .
H85C H -0.172113 0.965354 0.829673 0.133 Uiso 1 1 calc GR . . . .
C90 C 0.0349(4) 0.9677(4) 0.6776(2) 0.0853(13) Uani 1 1 d . . . . .
H90 H 0.040290 0.951458 0.642843 0.102 Uiso 1 1 calc R . . . .
C99 C 0.9748(11) 0.7790(11) 0.5963(6) 0.094(4) Uani 0.5 1 d D U P A 2
H99A H 1.027222 0.728640 0.580335 0.141 Uiso 0.5 1 calc R . P A 2
H99B H 1.006077 0.814670 0.615250 0.141 Uiso 0.5 1 calc R . P A 2
H99C H 0.919704 0.752588 0.621331 0.141 Uiso 0.5 1 calc R . P A 2
C100 C 0.9318(6) 0.8412(5) 0.5541(3) 0.074(2) Uani 0.5 1 d D U P A 2
C101 C 0.8567(12) 0.9180(10) 0.5648(6) 0.094(5) Uani 0.5 1 d D U P A 2
H101 H 0.831717 0.931558 0.600687 0.113 Uiso 0.5 1 calc R . P A 2
C102 C 0.8153(8) 0.9770(6) 0.5257(4) 0.088(3) Uani 0.5 1 d D U P A 2
H102 H 0.760748 1.027554 0.535022 0.106 Uiso 0.5 1 calc R . P A 2
C103 C 0.8554(8) 0.9606(7) 0.4727(4) 0.077(2) Uani 0.5 1 d D U P A 2
H103 H 0.830097 1.000110 0.444871 0.092 Uiso 0.5 1 calc R . P A 2
C104 C 0.9328(6) 0.8850(5) 0.4622(4) 0.077(2) Uani 0.5 1 d D U P A 2
H104 H 0.960982 0.873339 0.426198 0.092 Uiso 0.5 1 calc R . P A 2
C105 C 0.9715(7) 0.8255(6) 0.5012(3) 0.066(2) Uani 0.5 1 d D U P A 2
H105 H 1.024997 0.774096 0.491917 0.079 Uiso 0.5 1 calc R . P A 2
C106 C 0.8924(13) 0.9746(11) 0.4746(6) 0.134(6) Uani 0.5 1 d D U P A -2
H10A H 0.952003 0.963905 0.445138 0.200 Uiso 0.5 1 calc R . P A -2
H10B H 0.831031 0.965083 0.463993 0.200 Uiso 0.5 1 calc R . P A -2
H10C H 0.882109 1.038460 0.484049 0.200 Uiso 0.5 1 calc R . P A -2
C107 C 0.9109(7) 0.9076(6) 0.5217(3) 0.078(2) Uani 0.5 1 d D U P A -2
C112 C 0.8395(9) 0.9064(8) 0.5694(4) 0.055(2) Uani 0.5 1 d D U P A -2
H112 H 0.775413 0.947768 0.571939 0.065 Uiso 0.5 1 calc R . P A -2
C111 C 0.8576(7) 0.8491(6) 0.6119(3) 0.080(2) Uani 0.5 1 d D U P A -2
H111 H 0.810108 0.855705 0.644908 0.096 Uiso 0.5 1 calc R . P A -2
C110 C 0.9418(9) 0.7824(9) 0.6087(5) 0.075(3) Uani 0.5 1 d D U P A -2
H110 H 0.949440 0.736747 0.637625 0.090 Uiso 0.5 1 calc R . P A -2
C109 C 1.0173(6) 0.7811(7) 0.5627(4) 0.079(2) Uani 0.5 1 d D U P A -2
H109 H 1.080279 0.738132 0.560833 0.095 Uiso 0.5 1 calc R . P A -2
C108 C 1.0005(8) 0.8415(8) 0.5205(5) 0.100(3) Uani 0.5 1 d D U P A -2
H108 H 1.051854 0.838893 0.488623 0.119 Uiso 0.5 1 calc R . P A -2
C92 C 0.0826(13) 0.9425(14) 1.0588(7) 0.121(7) Uani 0.5 1 d D U P B -1
H92A H 0.123866 0.986750 1.063409 0.182 Uiso 0.5 1 calc GR . P B -1
H92B H 0.128034 0.884021 1.048645 0.182 Uiso 0.5 1 calc GR . P B -1
H92C H 0.034027 0.930546 1.092165 0.182 Uiso 0.5 1 calc GR . P B -1
C93 C 0.0254(5) 0.9817(6) 1.0168(3) 0.0612(16) Uani 0.5 1 d D U P B -1
C94 C -0.0192(14) 1.0751(9) 1.0089(6) 0.072(3) Uani 0.5 1 d D U P B -1
H94 H -0.012477 1.117827 1.031481 0.087 Uiso 0.5 1 calc R . P B -1
C95 C -0.0738(7) 1.1076(5) 0.9684(4) 0.075(2) Uani 0.5 1 d D U P B -1
H95 H -0.105798 1.170979 0.963926 0.089 Uiso 0.5 1 calc R . P B -1
C96 C -0.0791(11) 1.0436(8) 0.9352(6) 0.075(3) Uani 0.5 1 d D U P B -1
H96 H -0.113790 1.062853 0.906779 0.090 Uiso 0.5 1 calc R . P B -1
C97 C -0.0351(6) 0.9546(5) 0.9435(3) 0.0691(18) Uani 0.5 1 d D U P B -1
H97 H -0.037825 0.911799 0.919964 0.083 Uiso 0.5 1 calc R . P B -1
C98 C 0.0115(13) 0.9242(9) 0.9829(5) 0.058(3) Uani 0.5 1 d D U P B -1
H98 H 0.036877 0.859443 0.988236 0.070 Uiso 0.5 1 calc R . 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
As6 As5 2.4421(3) . ?
As6 As2 2.4973(3) . ?
As6 As7 2.4423(3) . ?
As1 As8 2.4250(3) . ?
As1 As2 2.4261(3) . ?
As1 Fe1 2.5443(4) . ?
As1 Fe4 2.5534(4) . ?
As4 As8 2.4947(3) . ?
As4 As3 2.4415(3) . ?
As4 As5 2.4405(3) . ?
As8 As7 2.4348(3) . ?
As3 As2 2.4361(3) . ?
As3 Fe1 2.5681(4) . ?
As3 Fe2 2.5715(4) . ?
As5 Fe3 2.5641(4) . ?
As5 Fe2 2.5743(4) . ?
As7 Fe3 2.5588(4) . ?
As7 Fe4 2.5806(4) . ?
Fe1 N1 1.989(2) . ?
Fe1 N2 1.9949(19) . ?
Fe3 N5 1.9951(19) . ?
Fe3 N6 1.9874(19) . ?
Fe4 N7 2.0020(19) . ?
Fe4 N8 1.9956(18) . ?
Fe2 N4 1.9922(19) . ?
Fe2 N3 1.9873(19) . ?
N5 C56 1.431(3) . ?
N5 C44 1.336(3) . ?
N4 C27 1.431(3) . ?
N4 C25 1.338(3) . ?
N1 C14 1.436(3) . ?
N1 C2 1.328(3) . ?
N3 C35 1.433(3) . ?
N3 C23 1.341(3) . ?
N7 C77 1.432(3) . ?
N7 C65 1.330(3) . ?
N8 C69 1.440(3) . ?
N8 C67 1.335(3) . ?
N6 C46 1.333(3) . ?
N6 C48 1.438(3) . ?
N2 C6 1.436(3) . ?
N2 C4 1.330(3) . ?
C49 C50 1.393(4) . ?
C49 C48 1.395(3) . ?
C49 C55 1.504(3) . ?
C82 C81 1.388(3) . ?
C82 C83 1.506(3) . ?
C82 C77 1.407(3) . ?
C14 C19 1.403(3) . ?
C14 C15 1.404(4) . ?
C19 C18 1.393(4) . ?
C19 C20 1.494(4) . ?
C81 H81 0.9500 . ?
C81 C80 1.383(4) . ?
C69 C74 1.400(3) . ?
C69 C70 1.402(3) . ?
C67 C66 1.397(4) . ?
C67 C68 1.516(3) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C77 C78 1.401(3) . ?
C78 C79 1.393(3) . ?
C78 C84 1.507(3) . ?
C27 C32 1.398(4) . ?
C27 C28 1.402(4) . ?
C56 C57 1.400(3) . ?
C56 C61 1.401(3) . ?
C44 C45 1.390(4) . ?
C44 C43 1.517(3) . ?
C25 C26 1.511(3) . ?
C25 C24 1.402(4) . ?
C74 C75 1.512(3) . ?
C74 C73 1.390(4) . ?
C6 C7 1.401(3) . ?
C6 C11 1.406(3) . ?
C80 H80 0.9500 . ?
C80 C79 1.381(4) . ?
C65 C66 1.403(3) . ?
C65 C64 1.510(3) . ?
C57 C63 1.499(4) . ?
C57 C58 1.393(4) . ?
C53 C48 1.402(3) . ?
C53 C52 1.397(4) . ?
C53 C54 1.502(4) . ?
C32 C33 1.512(4) . ?
C32 C31 1.389(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C70 C71 1.394(4) . ?
C70 C76 1.502(4) . ?
C7 C8 1.392(4) . ?
C7 C13 1.503(4) . ?
C79 H79 0.9500 . ?
C46 C45 1.410(4) . ?
C46 C47 1.514(4) . ?
C11 C10 1.396(4) . ?
C11 C12 1.502(4) . ?
C50 H50 0.9500 . ?
C50 C51 1.379(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.380(4) . ?
C66 H66 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.387(4) . ?
C28 C29 1.392(4) . ?
C28 C34 1.503(4) . ?
C72 H72 0.9500 . ?
C72 C71 1.383(4) . ?
C72 C73 1.386(4) . ?
C15 C21 1.503(4) . ?
C15 C16 1.389(4) . ?
C71 H71 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.378(4) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C37 H37 0.9500 . ?
C37 C36 1.396(4) . ?
C37 C38 1.373(4) . ?
C2 C3 1.400(4) . ?
C2 C1 1.517(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C35 C40 1.400(4) . ?
C35 C36 1.401(3) . ?
C31 H31 0.9500 . ?
C31 C30 1.386(4) . ?
C61 C62 1.501(4) . ?
C61 C60 1.394(4) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C73 H73 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C40 C41 1.498(4) . ?
C40 C39 1.396(4) . ?
C52 H52 0.9500 . ?
C36 C42 1.501(4) . ?
C24 H24 0.9500 . ?
C24 C23 1.388(4) . ?
C9 H9 0.9500 . ?
C45 H45 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C17 1.373(5) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C23 C22 1.510(3) . ?
C4 C3 1.404(4) . ?
C4 C5 1.510(4) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C29 H29 0.9500 . ?
C29 C30 1.373(4) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C30 H30 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.381(4) . ?
C58 H58 0.9500 . ?
C58 C59 1.368(4) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C3 H3 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C38 H38 0.9500 . ?
C38 C39 1.387(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C16 H16 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C39 H39 0.9500 . ?
C59 H59 0.9500 . ?
C59 C60 1.387(5) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C60 H60 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C86 C87 1.370(6) . ?
C86 C91 1.371(6) . ?
C86 C85 1.506(6) . ?
C88 H88 0.9500 . ?
C88 C87 1.399(7) . ?
C88 C89 1.373(8) . ?
C87 H87 0.9500 . ?
C91 H91 0.9500 . ?
C91 C90 1.366(7) . ?
C89 H89 0.9500 . ?
C89 C90 1.381(8) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C90 H90 0.9500 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C99 C100 1.482(13) . ?
C99 C111 1.705(16) . ?
C99 C109 0.930(16) . ?
C100 C101 1.371(12) . ?
C100 C105 1.391(10) . ?
C100 C107 1.234(11) . ?
C100 C112 1.425(14) . ?
C100 C111 1.606(12) . ?
C100 C110 1.579(16) . ?
C100 C109 1.354(12) . ?
C100 C108 1.122(13) . ?
C101 H101 0.9500 . ?
C101 C102 1.391(12) . ?
C101 C107 1.198(18) . ?
C101 C111 1.483(17) . ?
C102 H102 0.9500 . ?
C102 C103 1.395(11) . ?
C102 C106 1.49(2) . ?
C102 C107 1.472(13) . ?
C102 C112 1.482(15) . ?
C103 H103 0.9500 . ?
C103 C104 1.375(10) . ?
C103 C106 0.597(18) . ?
C103 C107 1.658(15) . ?
C104 H104 0.9500 . ?
C104 C105 1.377(10) . ?
C104 C106 1.373(19) . ?
C104 C107 1.577(13) . ?
C104 C108 1.926(15) . ?
C105 H105 0.9500 . ?
C105 C107 1.411(13) . ?
C105 C109 1.844(13) . ?
C105 C108 0.792(13) . ?
C106 H10A 0.9800 . ?
C106 H10B 0.9800 . ?
C106 H10C 0.9800 . ?
C106 C107 1.502(14) . ?
C107 C112 1.384(11) . ?
C107 C108 1.392(11) . ?
C112 H112 0.9500 . ?
C112 C111 1.337(10) . ?
C111 H111 0.9500 . ?
C111 C110 1.341(11) . ?
C110 H110 0.9500 . ?
C110 C109 1.382(11) . ?
C109 H109 0.9500 . ?
C109 C108 1.351(11) . ?
C108 H108 0.9500 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C92 C93 1.476(15) . ?
C93 C94 1.395(11) . ?
C93 C98 1.370(11) . ?
C94 H94 0.9500 . ?
C94 C95 1.406(12) . ?
C95 H95 0.9500 . ?
C95 C96 1.386(12) . ?
C96 H96 0.9500 . ?
C96 C97 1.337(12) . ?
C97 H97 0.9500 . ?
C97 C98 1.311(11) . ?
C98 H98 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
As5 As6 As2 100.104(11) . . ?
As7 As6 As5 91.601(11) . . ?
As7 As6 As2 101.836(12) . . ?
As8 As1 As2 100.694(12) . . ?
As8 As1 Fe1 103.790(13) . . ?
As8 As1 Fe4 82.052(12) . . ?
As2 As1 Fe1 79.027(12) . . ?
As2 As1 Fe4 101.146(13) . . ?
Fe1 As1 Fe4 174.057(15) . . ?
As3 As4 As8 102.593(11) . . ?
As5 As4 As8 100.524(11) . . ?
As5 As4 As3 90.764(11) . . ?
As1 As8 As4 100.288(11) . . ?
As1 As8 As7 89.874(11) . . ?
As7 As8 As4 103.317(12) . . ?
As4 As3 Fe1 101.787(13) . . ?
As4 As3 Fe2 81.096(12) . . ?
As2 As3 As4 98.952(11) . . ?
As2 As3 Fe1 78.380(12) . . ?
As2 As3 Fe2 98.556(13) . . ?
Fe1 As3 Fe2 176.039(15) . . ?
As6 As5 Fe3 80.254(12) . . ?
As6 As5 Fe2 100.133(12) . . ?
As4 As5 As6 100.236(11) . . ?
As4 As5 Fe3 98.834(13) . . ?
As4 As5 Fe2 81.059(12) . . ?
Fe3 As5 Fe2 179.610(16) . . ?
As1 As2 As6 100.314(11) . . ?
As1 As2 As3 90.738(11) . . ?
As3 As2 As6 103.026(11) . . ?
As6 As7 Fe3 80.358(12) . . ?
As6 As7 Fe4 99.750(12) . . ?
As8 As7 As6 99.253(11) . . ?
As8 As7 Fe3 97.094(12) . . ?
As8 As7 Fe4 81.305(12) . . ?
Fe3 As7 Fe4 178.394(16) . . ?
As1 Fe1 As3 85.190(13) . . ?
N1 Fe1 As1 123.41(6) . . ?
N1 Fe1 As3 118.26(6) . . ?
N1 Fe1 N2 93.00(8) . . ?
N2 Fe1 As1 108.79(6) . . ?
N2 Fe1 As3 131.35(6) . . ?
As7 Fe3 As5 86.240(12) . . ?
N5 Fe3 As5 124.88(6) . . ?
N5 Fe3 As7 116.23(6) . . ?
N6 Fe3 As5 117.17(6) . . ?
N6 Fe3 As7 122.49(6) . . ?
N6 Fe3 N5 93.07(8) . . ?
As1 Fe4 As7 83.916(12) . . ?
N7 Fe4 As1 106.59(6) . . ?
N7 Fe4 As7 129.17(6) . . ?
N8 Fe4 As1 128.97(6) . . ?
N8 Fe4 As7 119.56(6) . . ?
N8 Fe4 N7 92.46(8) . . ?
As3 Fe2 As5 84.958(13) . . ?
N4 Fe2 As3 114.57(6) . . ?
N4 Fe2 As5 126.76(6) . . ?
N3 Fe2 As3 124.91(6) . . ?
N3 Fe2 As5 117.68(6) . . ?
N3 Fe2 N4 91.82(8) . . ?
C56 N5 Fe3 116.25(14) . . ?
C44 N5 Fe3 125.43(16) . . ?
C44 N5 C56 118.30(19) . . ?
C27 N4 Fe2 113.18(14) . . ?
C25 N4 Fe2 126.93(16) . . ?
C25 N4 C27 119.75(19) . . ?
C14 N1 Fe1 114.82(15) . . ?
C2 N1 Fe1 125.44(17) . . ?
C2 N1 C14 119.7(2) . . ?
C35 N3 Fe2 114.50(14) . . ?
C23 N3 Fe2 126.38(16) . . ?
C23 N3 C35 119.10(19) . . ?
C77 N7 Fe4 116.28(14) . . ?
C65 N7 Fe4 125.59(16) . . ?
C65 N7 C77 118.09(19) . . ?
C69 N8 Fe4 118.03(14) . . ?
C67 N8 Fe4 124.81(16) . . ?
C67 N8 C69 116.99(18) . . ?
C46 N6 Fe3 125.71(16) . . ?
C46 N6 C48 118.79(19) . . ?
C48 N6 Fe3 115.50(14) . . ?
C6 N2 Fe1 116.46(15) . . ?
C4 N2 Fe1 124.80(17) . . ?
C4 N2 C6 118.71(19) . . ?
C50 C49 C48 118.7(2) . . ?
C50 C49 C55 120.7(2) . . ?
C48 C49 C55 120.6(2) . . ?
C81 C82 C83 121.5(2) . . ?
C81 C82 C77 118.4(2) . . ?
C77 C82 C83 120.0(2) . . ?
C19 C14 N1 120.5(2) . . ?
C19 C14 C15 120.9(2) . . ?
C15 C14 N1 118.5(2) . . ?
C14 C19 C20 121.2(2) . . ?
C18 C19 C14 118.1(2) . . ?
C18 C19 C20 120.6(2) . . ?
C82 C81 H81 119.4 . . ?
C80 C81 C82 121.2(2) . . ?
C80 C81 H81 119.4 . . ?
C74 C69 N8 118.1(2) . . ?
C74 C69 C70 121.5(2) . . ?
C70 C69 N8 120.4(2) . . ?
N8 C67 C66 124.1(2) . . ?
N8 C67 C68 119.2(2) . . ?
C66 C67 C68 116.6(2) . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C77 N7 118.2(2) . . ?
C78 C77 N7 120.8(2) . . ?
C78 C77 C82 120.9(2) . . ?
C77 C78 C84 122.2(2) . . ?
C79 C78 C77 118.5(2) . . ?
C79 C78 C84 119.3(2) . . ?
C32 C27 N4 119.5(2) . . ?
C32 C27 C28 121.3(2) . . ?
C28 C27 N4 119.1(2) . . ?
C57 C56 N5 119.3(2) . . ?
C57 C56 C61 121.2(2) . . ?
C61 C56 N5 119.5(2) . . ?
N5 C44 C45 123.7(2) . . ?
N5 C44 C43 119.2(2) . . ?
C45 C44 C43 117.1(2) . . ?
N4 C25 C26 119.9(2) . . ?
N4 C25 C24 122.4(2) . . ?
C24 C25 C26 117.7(2) . . ?
C69 C74 C75 120.5(2) . . ?
C73 C74 C69 118.7(2) . . ?
C73 C74 C75 120.7(2) . . ?
C7 C6 N2 118.1(2) . . ?
C7 C6 C11 121.3(2) . . ?
C11 C6 N2 120.6(2) . . ?
C81 C80 H80 120.1 . . ?
C79 C80 C81 119.8(2) . . ?
C79 C80 H80 120.1 . . ?
N7 C65 C66 123.3(2) . . ?
N7 C65 C64 119.7(2) . . ?
C66 C65 C64 117.0(2) . . ?
C56 C57 C63 120.6(2) . . ?
C58 C57 C56 118.3(2) . . ?
C58 C57 C63 121.1(2) . . ?
C48 C53 C54 121.5(2) . . ?
C52 C53 C48 118.1(2) . . ?
C52 C53 C54 120.3(2) . . ?
C27 C32 C33 120.7(2) . . ?
C31 C32 C27 118.8(2) . . ?
C31 C32 C33 120.4(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C69 C70 C76 121.4(2) . . ?
C71 C70 C69 117.8(2) . . ?
C71 C70 C76 120.7(2) . . ?
C6 C7 C13 120.7(2) . . ?
C8 C7 C6 118.5(2) . . ?
C8 C7 C13 120.7(2) . . ?
C78 C79 H79 119.4 . . ?
C80 C79 C78 121.1(2) . . ?
C80 C79 H79 119.4 . . ?
N6 C46 C45 123.3(2) . . ?
N6 C46 C47 119.5(2) . . ?
C45 C46 C47 117.2(2) . . ?
C6 C11 C12 121.6(2) . . ?
C10 C11 C6 118.1(2) . . ?
C10 C11 C12 120.3(2) . . ?
C49 C50 H50 119.5 . . ?
C51 C50 C49 121.0(2) . . ?
C51 C50 H50 119.5 . . ?
C50 C51 H51 120.1 . . ?
C50 C51 C52 119.8(2) . . ?
C52 C51 H51 120.1 . . ?
C67 C66 C65 128.3(2) . . ?
C67 C66 H66 115.9 . . ?
C65 C66 H66 115.9 . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.8(2) . . ?
C9 C8 H8 119.6 . . ?
C27 C28 C34 121.2(2) . . ?
C29 C28 C27 117.8(2) . . ?
C29 C28 C34 121.0(2) . . ?
C71 C72 H72 119.9 . . ?
C71 C72 C73 120.1(2) . . ?
C73 C72 H72 119.9 . . ?
C14 C15 C21 120.3(2) . . ?
C16 C15 C14 118.4(2) . . ?
C16 C15 C21 121.4(2) . . ?
C49 C48 N6 119.6(2) . . ?
C49 C48 C53 121.2(2) . . ?
C53 C48 N6 119.2(2) . . ?
C70 C71 H71 119.4 . . ?
C72 C71 C70 121.3(2) . . ?
C72 C71 H71 119.4 . . ?
C11 C10 H10 119.4 . . ?
C9 C10 C11 121.1(2) . . ?
C9 C10 H10 119.4 . . ?
C70 C76 H76A 109.5 . . ?
C70 C76 H76B 109.5 . . ?
C70 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C78 C84 H84A 109.5 . . ?
C78 C84 H84B 109.5 . . ?
C78 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C36 C37 H37 119.4 . . ?
C38 C37 H37 119.4 . . ?
C38 C37 C36 121.2(2) . . ?
N1 C2 C3 123.3(2) . . ?
N1 C2 C1 119.4(2) . . ?
C3 C2 C1 117.3(2) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C40 C35 N3 119.6(2) . . ?
C40 C35 C36 121.7(2) . . ?
C36 C35 N3 118.7(2) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 C32 120.4(3) . . ?
C30 C31 H31 119.8 . . ?
C56 C61 C62 120.9(2) . . ?
C60 C61 C56 118.4(2) . . ?
C60 C61 C62 120.7(2) . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C73 H73 119.8 . . ?
C72 C73 C74 120.5(2) . . ?
C72 C73 H73 119.8 . . ?
C49 C55 H55A 109.5 . . ?
C49 C55 H55B 109.5 . . ?
C49 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C7 C13 H13A 109.5 . . ?
C7 C13 H13B 109.5 . . ?
C7 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C35 C40 C41 121.0(2) . . ?
C39 C40 C35 118.1(2) . . ?
C39 C40 C41 120.9(3) . . ?
C53 C52 H52 119.4 . . ?
C51 C52 C53 121.2(2) . . ?
C51 C52 H52 119.4 . . ?
C37 C36 C35 118.0(2) . . ?
C37 C36 C42 120.9(2) . . ?
C35 C36 C42 121.1(2) . . ?
C25 C24 H24 115.5 . . ?
C23 C24 C25 128.9(2) . . ?
C23 C24 H24 115.5 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.1(2) . . ?
C10 C9 H9 120.0 . . ?
C44 C45 C46 128.8(2) . . ?
C44 C45 H45 115.6 . . ?
C46 C45 H45 115.6 . . ?
C15 C21 H21A 109.5 . . ?
C15 C21 H21B 109.5 . . ?
C15 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C18 H18 119.1 . . ?
C17 C18 C19 121.9(3) . . ?
C17 C18 H18 119.1 . . ?
C57 C63 H63A 109.5 . . ?
C57 C63 H63B 109.5 . . ?
C57 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N3 C23 C24 123.2(2) . . ?
N3 C23 C22 119.0(2) . . ?
C24 C23 C22 117.8(2) . . ?
N2 C4 C3 123.5(2) . . ?
N2 C4 C5 119.0(2) . . ?
C3 C4 C5 117.4(2) . . ?
C65 C64 H64A 109.5 . . ?
C65 C64 H64B 109.5 . . ?
C65 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C28 C29 H29 119.2 . . ?
C30 C29 C28 121.6(3) . . ?
C30 C29 H29 119.2 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C31 C30 H30 120.0 . . ?
C29 C30 C31 120.1(2) . . ?
C29 C30 H30 120.0 . . ?
C18 C17 H17 120.4 . . ?
C18 C17 C16 119.3(3) . . ?
C16 C17 H17 120.4 . . ?
C57 C58 H58 119.3 . . ?
C59 C58 C57 121.3(3) . . ?
C59 C58 H58 119.3 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C2 C3 C4 128.7(2) . . ?
C2 C3 H3 115.6 . . ?
C4 C3 H3 115.6 . . ?
C28 C34 H34A 109.5 . . ?
C28 C34 H34B 109.5 . . ?
C28 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.3(2) . . ?
C39 C38 H38 119.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C15 C16 H16 119.2 . . ?
C17 C16 C15 121.6(3) . . ?
C17 C16 H16 119.2 . . ?
C36 C42 H42A 109.5 . . ?
C36 C42 H42B 109.5 . . ?
C36 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C39 H39 119.6 . . ?
C38 C39 C40 120.7(3) . . ?
C38 C39 H39 119.6 . . ?
C58 C59 H59 120.0 . . ?
C58 C59 C60 120.1(3) . . ?
C60 C59 H59 120.0 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C61 C60 H60 119.6 . . ?
C59 C60 C61 120.7(3) . . ?
C59 C60 H60 119.6 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C87 C86 C91 118.6(4) . . ?
C87 C86 C85 120.3(4) . . ?
C91 C86 C85 121.1(4) . . ?
C87 C88 H88 120.3 . . ?
C89 C88 H88 120.3 . . ?
C89 C88 C87 119.4(5) . . ?
C86 C87 C88 120.5(5) . . ?
C86 C87 H87 119.7 . . ?
C88 C87 H87 119.7 . . ?
C86 C91 H91 119.0 . . ?
C90 C91 C86 122.1(5) . . ?
C90 C91 H91 119.0 . . ?
C88 C89 H89 120.0 . . ?
C88 C89 C90 120.1(5) . . ?
C90 C89 H89 120.0 . . ?
C86 C85 H85A 109.5 . . ?
C86 C85 H85B 109.5 . . ?
C86 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C91 C90 C89 119.3(5) . . ?
C91 C90 H90 120.4 . . ?
C89 C90 H90 120.4 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C100 C99 H99A 109.5 . . ?
C100 C99 H99B 109.5 . . ?
C100 C99 H99C 109.5 . . ?
C100 C99 C111 60.0(6) . . ?
C111 C99 H99A 158.4 . . ?
C111 C99 H99B 92.1 . . ?
C111 C99 H99C 62.2 . . ?
C109 C99 H99A 52.5 . . ?
C109 C99 H99B 101.7 . . ?
C109 C99 H99C 148.3 . . ?
C109 C99 C100 63.5(10) . . ?
C109 C99 C111 123.3(14) . . ?
C99 C100 C111 66.9(7) . . ?
C99 C100 C110 17.9(7) . . ?
C101 C100 C99 122.5(10) . . ?
C101 C100 C105 117.4(9) . . ?
C101 C100 C112 12.5(12) . . ?
C101 C100 C111 59.1(7) . . ?
C101 C100 C110 107.7(8) . . ?
C105 C100 C99 119.9(9) . . ?
C105 C100 C112 120.9(8) . . ?
C105 C100 C111 163.1(8) . . ?
C105 C100 C110 134.3(8) . . ?
C107 C100 C99 163.7(8) . . ?
C107 C100 C101 54.5(8) . . ?
C107 C100 C105 64.7(7) . . ?
C107 C100 C112 62.3(6) . . ?
C107 C100 C111 113.5(7) . . ?
C107 C100 C110 160.7(9) . . ?
C107 C100 C109 136.6(9) . . ?
C112 C100 C99 118.3(9) . . ?
C112 C100 C111 51.9(5) . . ?
C112 C100 C110 101.7(7) . . ?
C110 C100 C111 49.8(5) . . ?
C109 C100 C99 37.9(7) . . ?
C109 C100 C101 152.7(10) . . ?
C109 C100 C105 84.4(7) . . ?
C109 C100 C112 154.5(9) . . ?
C109 C100 C111 104.7(7) . . ?
C109 C100 C110 55.6(6) . . ?
C108 C100 C99 102.7(9) . . ?
C108 C100 C101 123.1(11) . . ?
C108 C100 C105 34.7(7) . . ?
C108 C100 C107 72.2(8) . . ?
C108 C100 C112 133.6(10) . . ?
C108 C100 C111 162.1(10) . . ?
C108 C100 C110 120.6(9) . . ?
C108 C100 C109 65.3(7) . . ?
C100 C101 H101 118.3 . . ?
C100 C101 C102 123.3(11) . . ?
C100 C101 C111 68.4(7) . . ?
C102 C101 H101 118.3 . . ?
C102 C101 C111 156.9(15) . . ?
C107 C101 C100 57.0(8) . . ?
C107 C101 H101 162.7 . . ?
C107 C101 C102 68.8(9) . . ?
C107 C101 C111 125.3(11) . . ?
C111 C101 H101 54.5 . . ?
C101 C102 H102 120.6 . . ?
C101 C102 C103 118.8(9) . . ?
C101 C102 C106 109.7(10) . . ?
C101 C102 C107 49.4(7) . . ?
C101 C102 C112 11.8(12) . . ?
C103 C102 H102 120.6 . . ?
C103 C102 C106 23.6(7) . . ?
C103 C102 C107 70.6(7) . . ?
C103 C102 C112 121.3(8) . . ?
C106 C102 H102 124.7 . . ?
C107 C102 H102 164.9 . . ?
C107 C102 C106 61.0(7) . . ?
C107 C102 C112 55.9(6) . . ?
C112 C102 H102 116.8 . . ?
C112 C102 C106 116.9(10) . . ?
C102 C103 H103 121.2 . . ?
C102 C103 C107 56.9(6) . . ?
C104 C103 C102 117.6(9) . . ?
C104 C103 H103 121.2 . . ?
C104 C103 C107 61.8(6) . . ?
C106 C103 C102 87(2) . . ?
C106 C103 H103 105.2 . . ?
C106 C103 C104 77(2) . . ?
C106 C103 C107 65(2) . . ?
C107 C103 H103 169.2 . . ?
C103 C104 H104 118.3 . . ?
C103 C104 C105 123.3(8) . . ?
C103 C104 C107 67.9(7) . . ?
C103 C104 C108 112.9(8) . . ?
C105 C104 H104 118.3 . . ?
C105 C104 C107 56.6(6) . . ?
C105 C104 C108 20.2(5) . . ?
C106 C104 C103 25.1(8) . . ?
C106 C104 H104 119.6 . . ?
C106 C104 C105 115.9(10) . . ?
C106 C104 C107 60.8(8) . . ?
C106 C104 C108 99.1(9) . . ?
C107 C104 H104 167.3 . . ?
C107 C104 C108 45.5(5) . . ?
C108 C104 H104 125.4 . . ?
C100 C105 H105 120.2 . . ?
C100 C105 C107 52.3(5) . . ?
C100 C105 C109 47.0(5) . . ?
C104 C105 C100 119.5(7) . . ?
C104 C105 H105 120.2 . . ?
C104 C105 C107 68.9(6) . . ?
C104 C105 C109 161.7(7) . . ?
C107 C105 H105 164.8 . . ?
C107 C105 C109 94.3(6) . . ?
C109 C105 H105 74.6 . . ?
C108 C105 C100 53.8(10) . . ?
C108 C105 C104 122.9(13) . . ?
C108 C105 H105 92.7 . . ?
C108 C105 C107 72.2(10) . . ?
C108 C105 C109 41.1(10) . . ?
C102 C106 H10A 168.3 . . ?
C102 C106 H10B 77.9 . . ?
C102 C106 H10C 75.3 . . ?
C102 C106 C107 59.0(8) . . ?
C103 C106 C102 69(2) . . ?
C103 C106 C104 78(2) . . ?
C103 C106 H10A 115.4 . . ?
C103 C106 H10B 15.2 . . ?
C103 C106 H10C 117.4 . . ?
C103 C106 C107 94(2) . . ?
C104 C106 C102 111.7(10) . . ?
C104 C106 H10A 61.2 . . ?
C104 C106 H10B 85.3 . . ?
C104 C106 H10C 165.0 . . ?
C104 C106 C107 66.3(8) . . ?
H10A C106 H10B 109.5 . . ?
H10A C106 H10C 109.5 . . ?
H10B C106 H10C 109.5 . . ?
C107 C106 H10A 109.5 . . ?
C107 C106 H10B 109.5 . . ?
C107 C106 H10C 109.5 . . ?
C100 C107 C102 127.6(9) . . ?
C100 C107 C103 153.6(8) . . ?
C100 C107 C104 116.0(8) . . ?
C100 C107 C105 63.0(6) . . ?
C100 C107 C106 168.9(10) . . ?
C100 C107 C112 65.6(7) . . ?
C100 C107 C108 50.2(6) . . ?
C101 C107 C100 68.6(7) . . ?
C101 C107 C102 61.8(7) . . ?
C101 C107 C103 113.2(9) . . ?
C101 C107 C104 153.2(12) . . ?
C101 C107 C105 129.3(10) . . ?
C101 C107 C106 120.9(11) . . ?
C101 C107 C112 11.0(14) . . ?
C101 C107 C108 115.7(9) . . ?
C102 C107 C103 52.5(5) . . ?
C102 C107 C104 101.9(7) . . ?
C102 C107 C106 60.0(9) . . ?
C104 C107 C103 50.2(5) . . ?
C105 C107 C102 148.9(8) . . ?
C105 C107 C103 103.9(7) . . ?
C105 C107 C104 54.5(5) . . ?
C105 C107 C106 106.2(9) . . ?
C106 C107 C103 21.0(7) . . ?
C106 C107 C104 52.9(8) . . ?
C112 C107 C102 62.4(7) . . ?
C112 C107 C103 110.7(7) . . ?
C112 C107 C104 143.5(8) . . ?
C112 C107 C105 122.4(8) . . ?
C112 C107 C106 122.4(10) . . ?
C112 C107 C108 115.2(8) . . ?
C108 C107 C102 177.4(9) . . ?
C108 C107 C103 130.0(9) . . ?
C108 C107 C104 80.6(7) . . ?
C108 C107 C105 32.8(6) . . ?
C108 C107 C106 122.4(10) . . ?
C100 C112 C102 113.5(9) . . ?
C100 C112 H112 166.9 . . ?
C102 C112 H112 57.3 . . ?
C107 C112 C100 52.1(6) . . ?
C107 C112 C102 61.7(6) . . ?
C107 C112 H112 118.8 . . ?
C111 C112 C100 71.0(7) . . ?
C111 C112 C102 174.5(11) . . ?
C111 C112 C107 122.4(9) . . ?
C111 C112 H112 118.8 . . ?
C99 C111 H111 130.6 . . ?
C100 C111 C99 53.1(6) . . ?
C100 C111 H111 176.2 . . ?
C101 C111 C99 103.2(9) . . ?
C101 C111 C100 52.5(6) . . ?
C101 C111 H111 124.4 . . ?
C112 C111 C99 109.7(8) . . ?
C112 C111 C100 57.0(6) . . ?
C112 C111 C101 11.1(12) . . ?
C112 C111 H111 119.5 . . ?
C112 C111 C110 121.0(9) . . ?
C110 C111 C99 12.2(8) . . ?
C110 C111 C100 64.0(7) . . ?
C110 C111 C101 115.1(10) . . ?
C110 C111 H111 119.5 . . ?
C100 C110 H110 168.6 . . ?
C111 C110 C100 66.2(7) . . ?
C111 C110 H110 120.4 . . ?
C111 C110 C109 119.1(10) . . ?
C109 C110 C100 53.9(6) . . ?
C109 C110 H110 120.4 . . ?
C99 C109 C100 78.5(10) . . ?
C99 C109 C105 124.2(12) . . ?
C99 C109 C110 8.8(12) . . ?
C99 C109 H109 112.7 . . ?
C99 C109 C108 126.7(13) . . ?
C100 C109 C105 48.7(5) . . ?
C100 C109 C110 70.5(7) . . ?
C100 C109 H109 167.9 . . ?
C105 C109 H109 119.2 . . ?
C110 C109 C105 115.4(8) . . ?
C110 C109 H109 120.4 . . ?
C108 C109 C100 49.0(6) . . ?
C108 C109 C105 22.7(6) . . ?
C108 C109 C110 119.2(9) . . ?
C108 C109 H109 120.4 . . ?
C100 C108 C104 100.0(9) . . ?
C100 C108 C107 57.6(7) . . ?
C100 C108 C109 65.6(8) . . ?
C100 C108 H108 170.6 . . ?
C104 C108 H108 72.3 . . ?
C105 C108 C100 91.5(13) . . ?
C105 C108 C104 36.9(9) . . ?
C105 C108 C107 74.9(12) . . ?
C105 C108 C109 116.3(15) . . ?
C105 C108 H108 79.0 . . ?
C107 C108 C104 53.9(6) . . ?
C107 C108 H108 118.7 . . ?
C109 C108 C104 151.7(10) . . ?
C109 C108 C107 122.6(9) . . ?
C109 C108 H108 118.7 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C93 C92 H92A 109.5 . . ?
C93 C92 H92B 109.5 . . ?
C93 C92 H92C 109.5 . . ?
C94 C93 C92 124.7(11) . . ?
C98 C93 C92 119.6(10) . . ?
C98 C93 C94 115.6(8) . . ?
C93 C94 H94 119.1 . . ?
C93 C94 C95 121.8(10) . . ?
C95 C94 H94 119.1 . . ?
C94 C95 H95 121.3 . . ?
C96 C95 C94 117.3(9) . . ?
C96 C95 H95 121.3 . . ?
C95 C96 H96 120.2 . . ?
C97 C96 C95 119.6(10) . . ?
C97 C96 H96 120.2 . . ?
C96 C97 H97 118.7 . . ?
C98 C97 C96 122.5(10) . . ?
C98 C97 H97 118.7 . . ?
C93 C98 H98 118.5 . . ?
C97 C98 C93 123.0(9) . . ?
C97 C98 H98 118.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C14 C19 -87.0(2) . . . . ?
Fe1 N1 C14 C15 89.1(2) . . . . ?
Fe1 N1 C2 C3 -5.1(4) . . . . ?
Fe1 N1 C2 C1 174.6(2) . . . . ?
Fe1 N2 C6 C7 -90.3(2) . . . . ?
Fe1 N2 C6 C11 88.7(2) . . . . ?
Fe1 N2 C4 C3 7.1(4) . . . . ?
Fe1 N2 C4 C5 -174.8(2) . . . . ?
Fe3 N5 C56 C57 92.0(2) . . . . ?
Fe3 N5 C56 C61 -87.0(2) . . . . ?
Fe3 N5 C44 C45 -0.8(4) . . . . ?
Fe3 N5 C44 C43 179.58(19) . . . . ?
Fe3 N6 C46 C45 -2.5(4) . . . . ?
Fe3 N6 C46 C47 177.1(2) . . . . ?
Fe3 N6 C48 C49 -84.4(2) . . . . ?
Fe3 N6 C48 C53 94.2(2) . . . . ?
Fe4 N7 C77 C82 -85.0(2) . . . . ?
Fe4 N7 C77 C78 94.9(2) . . . . ?
Fe4 N7 C65 C66 3.6(3) . . . . ?
Fe4 N7 C65 C64 -177.47(17) . . . . ?
Fe4 N8 C69 C74 91.9(2) . . . . ?
Fe4 N8 C69 C70 -88.6(2) . . . . ?
Fe4 N8 C67 C66 -7.2(3) . . . . ?
Fe4 N8 C67 C68 174.27(18) . . . . ?
Fe2 N4 C27 C32 92.7(2) . . . . ?
Fe2 N4 C27 C28 -83.4(2) . . . . ?
Fe2 N4 C25 C26 -177.57(18) . . . . ?
Fe2 N4 C25 C24 2.4(4) . . . . ?
Fe2 N3 C35 C40 -85.1(2) . . . . ?
Fe2 N3 C35 C36 92.4(2) . . . . ?
Fe2 N3 C23 C24 -4.5(4) . . . . ?
Fe2 N3 C23 C22 175.33(18) . . . . ?
N5 C56 C57 C63 0.6(3) . . . . ?
N5 C56 C57 C58 179.7(2) . . . . ?
N5 C56 C61 C62 -1.2(3) . . . . ?
N5 C56 C61 C60 -179.9(2) . . . . ?
N5 C44 C45 C46 -0.2(5) . . . . ?
N4 C27 C32 C33 2.2(3) . . . . ?
N4 C27 C32 C31 -176.3(2) . . . . ?
N4 C27 C28 C29 174.9(2) . . . . ?
N4 C27 C28 C34 -6.7(3) . . . . ?
N4 C25 C24 C23 1.3(4) . . . . ?
N1 C14 C19 C18 174.9(2) . . . . ?
N1 C14 C19 C20 -7.6(4) . . . . ?
N1 C14 C15 C21 5.7(4) . . . . ?
N1 C14 C15 C16 -175.3(2) . . . . ?
N1 C2 C3 C4 -3.5(5) . . . . ?
N3 C35 C40 C41 -4.6(3) . . . . ?
N3 C35 C40 C39 176.0(2) . . . . ?
N3 C35 C36 C37 -177.6(2) . . . . ?
N3 C35 C36 C42 3.0(3) . . . . ?
N7 C77 C78 C79 -179.0(2) . . . . ?
N7 C77 C78 C84 2.1(3) . . . . ?
N7 C65 C66 C67 6.6(4) . . . . ?
N8 C69 C74 C75 -0.4(3) . . . . ?
N8 C69 C74 C73 177.9(2) . . . . ?
N8 C69 C70 C71 -179.4(2) . . . . ?
N8 C69 C70 C76 -2.6(3) . . . . ?
N8 C67 C66 C65 -4.6(4) . . . . ?
N6 C46 C45 C44 2.0(5) . . . . ?
N2 C6 C7 C8 178.1(2) . . . . ?
N2 C6 C7 C13 -3.3(3) . . . . ?
N2 C6 C11 C10 -176.6(2) . . . . ?
N2 C6 C11 C12 5.8(3) . . . . ?
N2 C4 C3 C2 2.4(5) . . . . ?
C49 C50 C51 C52 -0.9(4) . . . . ?
C82 C81 C80 C79 0.3(4) . . . . ?
C82 C77 C78 C79 0.8(3) . . . . ?
C82 C77 C78 C84 -178.0(2) . . . . ?
C14 N1 C2 C3 173.8(3) . . . . ?
C14 N1 C2 C1 -6.5(4) . . . . ?
C14 C19 C18 C17 0.4(4) . . . . ?
C14 C15 C16 C17 0.3(4) . . . . ?
C19 C14 C15 C21 -178.2(2) . . . . ?
C19 C14 C15 C16 0.8(4) . . . . ?
C19 C18 C17 C16 0.7(4) . . . . ?
C81 C82 C77 N7 178.2(2) . . . . ?
C81 C82 C77 C78 -1.7(3) . . . . ?
C81 C80 C79 C78 -1.2(4) . . . . ?
C69 N8 C67 C66 168.0(2) . . . . ?
C69 N8 C67 C68 -10.6(3) . . . . ?
C69 C74 C73 C72 1.8(4) . . . . ?
C69 C70 C71 C72 1.4(4) . . . . ?
C67 N8 C69 C74 -83.5(3) . . . . ?
C67 N8 C69 C70 95.9(3) . . . . ?
C83 C82 C81 C80 -176.0(2) . . . . ?
C83 C82 C77 N7 -4.6(3) . . . . ?
C83 C82 C77 C78 175.5(2) . . . . ?
C77 N7 C65 C66 -178.8(2) . . . . ?
C77 N7 C65 C64 0.1(3) . . . . ?
C77 C82 C81 C80 1.1(3) . . . . ?
C77 C78 C79 C80 0.6(4) . . . . ?
C27 N4 C25 C26 -2.2(3) . . . . ?
C27 N4 C25 C24 177.7(2) . . . . ?
C27 C32 C31 C30 1.0(4) . . . . ?
C27 C28 C29 C30 1.8(4) . . . . ?
C56 N5 C44 C45 178.0(2) . . . . ?
C56 N5 C44 C43 -1.6(3) . . . . ?
C56 C57 C58 C59 0.3(4) . . . . ?
C56 C61 C60 C59 0.2(4) . . . . ?
C44 N5 C56 C57 -86.9(3) . . . . ?
C44 N5 C56 C61 94.1(3) . . . . ?
C25 N4 C27 C32 -83.3(3) . . . . ?
C25 N4 C27 C28 100.6(3) . . . . ?
C25 C24 C23 N3 -0.1(4) . . . . ?
C25 C24 C23 C22 180.0(3) . . . . ?
C74 C69 C70 C71 0.0(3) . . . . ?
C74 C69 C70 C76 176.8(2) . . . . ?
C6 N2 C4 C3 -174.8(2) . . . . ?
C6 N2 C4 C5 3.2(4) . . . . ?
C6 C7 C8 C9 -1.2(4) . . . . ?
C6 C11 C10 C9 -1.7(4) . . . . ?
C65 N7 C77 C82 97.2(3) . . . . ?
C65 N7 C77 C78 -82.9(3) . . . . ?
C57 C56 C61 C62 179.9(2) . . . . ?
C57 C56 C61 C60 1.1(3) . . . . ?
C57 C58 C59 C60 1.0(4) . . . . ?
C32 C27 C28 C29 -1.1(4) . . . . ?
C32 C27 C28 C34 177.3(2) . . . . ?
C32 C31 C30 C29 -0.4(4) . . . . ?
C26 C25 C24 C23 -178.8(3) . . . . ?
C70 C69 C74 C75 -179.8(2) . . . . ?
C70 C69 C74 C73 -1.6(3) . . . . ?
C7 C6 C11 C10 2.4(3) . . . . ?
C7 C6 C11 C12 -175.2(2) . . . . ?
C7 C8 C9 C10 1.9(4) . . . . ?
C46 N6 C48 C49 96.0(3) . . . . ?
C46 N6 C48 C53 -85.5(3) . . . . ?
C11 C6 C7 C8 -0.9(3) . . . . ?
C11 C6 C7 C13 177.7(2) . . . . ?
C11 C10 C9 C8 -0.4(4) . . . . ?
C50 C49 C48 N6 178.2(2) . . . . ?
C50 C49 C48 C53 -0.4(3) . . . . ?
C50 C51 C52 C53 -0.5(4) . . . . ?
C28 C27 C32 C33 178.3(2) . . . . ?
C28 C27 C32 C31 -0.3(4) . . . . ?
C28 C29 C30 C31 -1.1(4) . . . . ?
C15 C14 C19 C18 -1.1(4) . . . . ?
C15 C14 C19 C20 176.4(2) . . . . ?
C48 N6 C46 C45 177.1(2) . . . . ?
C48 N6 C46 C47 -3.3(4) . . . . ?
C48 C49 C50 C51 1.3(4) . . . . ?
C48 C53 C52 C51 1.4(4) . . . . ?
C71 C72 C73 C74 -0.5(4) . . . . ?
C76 C70 C71 C72 -175.5(2) . . . . ?
C84 C78 C79 C80 179.5(2) . . . . ?
C37 C38 C39 C40 -0.6(4) . . . . ?
C2 N1 C14 C19 94.0(3) . . . . ?
C2 N1 C14 C15 -89.9(3) . . . . ?
C33 C32 C31 C30 -177.5(2) . . . . ?
C35 N3 C23 C24 173.9(2) . . . . ?
C35 N3 C23 C22 -6.2(3) . . . . ?
C35 C40 C39 C38 1.8(4) . . . . ?
C61 C56 C57 C63 179.6(2) . . . . ?
C61 C56 C57 C58 -1.4(3) . . . . ?
C75 C74 C73 C72 -180.0(2) . . . . ?
C73 C72 C71 C70 -1.2(4) . . . . ?
C55 C49 C50 C51 -177.3(2) . . . . ?
C55 C49 C48 N6 -3.3(3) . . . . ?
C55 C49 C48 C53 178.2(2) . . . . ?
C13 C7 C8 C9 -179.8(2) . . . . ?
C40 C35 C36 C37 -0.1(3) . . . . ?
C40 C35 C36 C42 -179.5(2) . . . . ?
C52 C53 C48 N6 -179.5(2) . . . . ?
C52 C53 C48 C49 -1.0(3) . . . . ?
C36 C37 C38 C39 -1.0(4) . . . . ?
C36 C35 C40 C41 178.0(2) . . . . ?
C36 C35 C40 C39 -1.4(4) . . . . ?
C21 C15 C16 C17 179.3(3) . . . . ?
C18 C17 C16 C15 -1.0(5) . . . . ?
C63 C57 C58 C59 179.4(2) . . . . ?
C23 N3 C35 C40 96.2(3) . . . . ?
C23 N3 C35 C36 -86.2(3) . . . . ?
C4 N2 C6 C7 91.4(3) . . . . ?
C4 N2 C6 C11 -89.5(3) . . . . ?
C64 C65 C66 C67 -172.4(2) . . . . ?
C43 C44 C45 C46 179.4(3) . . . . ?
C58 C59 C60 C61 -1.2(4) . . . . ?
C68 C67 C66 C65 174.0(2) . . . . ?
C34 C28 C29 C30 -176.6(3) . . . . ?
C38 C37 C36 C35 1.3(4) . . . . ?
C38 C37 C36 C42 -179.3(2) . . . . ?
C20 C19 C18 C17 -177.1(3) . . . . ?
C12 C11 C10 C9 175.9(2) . . . . ?
C62 C61 C60 C59 -178.6(3) . . . . ?
C5 C4 C3 C2 -175.7(3) . . . . ?
C41 C40 C39 C38 -177.6(3) . . . . ?
C54 C53 C48 N6 1.9(3) . . . . ?
C54 C53 C48 C49 -179.5(2) . . . . ?
C54 C53 C52 C51 -180.0(3) . . . . ?
C47 C46 C45 C44 -177.6(3) . . . . ?
C1 C2 C3 C4 176.8(3) . . . . ?
C86 C91 C90 C89 0.6(6) . . . . ?
C88 C89 C90 C91 -0.8(6) . . . . ?
C87 C86 C91 C90 -0.6(5) . . . . ?
C87 C88 C89 C90 1.0(6) . . . . ?
C91 C86 C87 C88 0.8(5) . . . . ?
C89 C88 C87 C86 -1.0(6) . . . . ?
C85 C86 C87 C88 -179.0(4) . . . . ?
C85 C86 C91 C90 179.2(4) . . . . ?
C99 C100 C101 C102 -179.9(14) . . . . ?
C99 C100 C101 C107 160.7(10) . . . . ?
C99 C100 C101 C111 -22.4(12) . . . . ?
C99 C100 C105 C104 -178.4(9) . . . . ?
C99 C100 C105 C107 -162.4(9) . . . . ?
C99 C100 C105 C109 -13.8(8) . . . . ?
C99 C100 C105 C108 -67.3(14) . . . . ?
C99 C100 C107 C101 -85(4) . . . . ?
C99 C100 C107 C102 -104(3) . . . . ?
C99 C100 C107 C103 176(3) . . . . ?
C99 C100 C107 C104 124(3) . . . . ?
C99 C100 C107 C105 111(4) . . . . ?
C99 C100 C107 C106 125(5) . . . . ?
C99 C100 C107 C112 -96(4) . . . . ?
C99 C100 C107 C108 74(4) . . . . ?
C99 C100 C112 C102 168.3(9) . . . . ?
C99 C100 C112 C107 161.6(9) . . . . ?
C99 C100 C112 C111 -8.4(12) . . . . ?
C99 C100 C111 C101 159.5(11) . . . . ?
C99 C100 C111 C112 172.0(11) . . . . ?
C99 C100 C111 C110 -6.2(13) . . . . ?
C99 C100 C110 C111 161(4) . . . . ?
C99 C100 C110 C109 -8(3) . . . . ?
C99 C100 C109 C105 160.4(13) . . . . ?
C99 C100 C109 C110 3.8(17) . . . . ?
C99 C100 C109 C108 -169.4(15) . . . . ?
C99 C100 C108 C104 161.1(8) . . . . ?
C99 C100 C108 C105 125.0(12) . . . . ?
C99 C100 C108 C107 -164.0(9) . . . . ?
C99 C100 C108 C109 6.7(10) . . . . ?
C99 C111 C110 C100 -24(5) . . . . ?
C99 C111 C110 C109 -14(4) . . . . ?
C99 C109 C108 C100 -13.0(18) . . . . ?
C99 C109 C108 C104 -77(3) . . . . ?
C99 C109 C108 C105 -92(2) . . . . ?
C99 C109 C108 C107 -4(2) . . . . ?
C100 C99 C111 C101 -16.6(9) . . . . ?
C100 C99 C111 C112 -7.1(10) . . . . ?
C100 C99 C111 C110 153(6) . . . . ?
C100 C99 C109 C105 -17.7(11) . . . . ?
C100 C99 C109 C110 -24(10) . . . . ?
C100 C99 C109 C108 10.0(14) . . . . ?
C100 C101 C102 C103 -3(2) . . . . ?
C100 C101 C102 C106 -27(2) . . . . ?
C100 C101 C102 C107 -17.4(10) . . . . ?
C100 C101 C102 C112 102(6) . . . . ?
C100 C101 C107 C102 162.7(10) . . . . ?
C100 C101 C107 C103 151.5(9) . . . . ?
C100 C101 C107 C104 106(2) . . . . ?
C100 C101 C107 C105 17.9(13) . . . . ?
C100 C101 C107 C106 173.6(10) . . . . ?
C100 C101 C107 C112 72(4) . . . . ?
C100 C101 C107 C108 -17.8(11) . . . . ?
C100 C101 C111 C99 16.7(9) . . . . ?
C100 C101 C111 C112 -110(5) . . . . ?
C100 C101 C111 C110 14.2(13) . . . . ?
C100 C105 C107 C101 -18.8(14) . . . . ?
C100 C105 C107 C102 -118.8(16) . . . . ?
C100 C105 C107 C103 -155.5(8) . . . . ?
C100 C105 C107 C104 -165.1(8) . . . . ?
C100 C105 C107 C106 -177.1(9) . . . . ?
C100 C105 C107 C112 -29.4(9) . . . . ?
C100 C105 C107 C108 57.5(11) . . . . ?
C100 C105 C109 C99 23.4(15) . . . . ?
C100 C105 C109 C110 24.5(10) . . . . ?
C100 C105 C109 C108 -80.8(15) . . . . ?
C100 C105 C108 C104 -104.7(13) . . . . ?
C100 C105 C108 C107 -55.8(7) . . . . ?
C100 C105 C108 C109 63.4(11) . . . . ?
C100 C107 C112 C102 -173.0(10) . . . . ?
C100 C107 C112 C111 11.3(11) . . . . ?
C100 C107 C108 C104 135.8(9) . . . . ?
C100 C107 C108 C105 101.7(13) . . . . ?
C100 C107 C108 C109 -10.1(10) . . . . ?
C100 C112 C111 C99 6.8(10) . . . . ?
C100 C112 C111 C101 63(5) . . . . ?
C100 C112 C111 C110 1.9(13) . . . . ?
C100 C111 C110 C109 10.5(10) . . . . ?
C100 C110 C109 C99 155(10) . . . . ?
C100 C110 C109 C105 -19.3(8) . . . . ?
C100 C110 C109 C108 5.9(11) . . . . ?
C100 C109 C108 C104 -63.9(17) . . . . ?
C100 C109 C108 C105 -79.0(15) . . . . ?
C100 C109 C108 C107 9.4(9) . . . . ?
C101 C100 C105 C104 -1.8(14) . . . . ?
C101 C100 C105 C107 14.2(11) . . . . ?
C101 C100 C105 C109 162.8(12) . . . . ?
C101 C100 C105 C108 109.3(16) . . . . ?
C101 C100 C107 C102 -19.4(11) . . . . ?
C101 C100 C107 C103 -99(2) . . . . ?
C101 C100 C107 C104 -151.0(13) . . . . ?
C101 C100 C107 C105 -164.5(12) . . . . ?
C101 C100 C107 C106 -150(5) . . . . ?
C101 C100 C107 C112 -11.5(15) . . . . ?
C101 C100 C107 C108 159.0(13) . . . . ?
C101 C100 C112 C102 55(4) . . . . ?
C101 C100 C112 C107 49(4) . . . . ?
C101 C100 C112 C111 -121(5) . . . . ?
C101 C100 C111 C99 -159.5(11) . . . . ?
C101 C100 C111 C112 12.5(15) . . . . ?
C101 C100 C111 C110 -165.7(13) . . . . ?
C101 C100 C110 C111 12.8(12) . . . . ?
C101 C100 C110 C109 -155.8(11) . . . . ?
C101 C100 C109 C99 55(3) . . . . ?
C101 C100 C109 C105 -145(2) . . . . ?
C101 C100 C109 C110 58(2) . . . . ?
C101 C100 C109 C108 -115(2) . . . . ?
C101 C100 C108 C104 -55.3(14) . . . . ?
C101 C100 C108 C105 -91.5(16) . . . . ?
C101 C100 C108 C107 -20.4(12) . . . . ?
C101 C100 C108 C109 150.3(12) . . . . ?
C101 C102 C103 C104 1.3(17) . . . . ?
C101 C102 C103 C106 -73(2) . . . . ?
C101 C102 C103 C107 -11.2(12) . . . . ?
C101 C102 C106 C103 117(2) . . . . ?
C101 C102 C106 C104 50.7(16) . . . . ?
C101 C102 C106 C107 8.7(10) . . . . ?
C101 C102 C107 C100 20.5(12) . . . . ?
C101 C102 C107 C103 167.1(13) . . . . ?
C101 C102 C107 C104 157.2(13) . . . . ?
C101 C102 C107 C105 120.2(19) . . . . ?
C101 C102 C107 C106 -169.2(13) . . . . ?
C101 C102 C107 C112 12.5(16) . . . . ?
C101 C102 C112 C100 -59(4) . . . . ?
C101 C102 C112 C107 -53(5) . . . . ?
C101 C107 C112 C100 -103(5) . . . . ?
C101 C107 C112 C102 84(4) . . . . ?
C101 C107 C112 C111 -92(5) . . . . ?
C101 C107 C108 C100 21.8(13) . . . . ?
C101 C107 C108 C104 157.5(14) . . . . ?
C101 C107 C108 C105 123.5(16) . . . . ?
C101 C107 C108 C109 11.7(19) . . . . ?
C101 C111 C110 C100 -12.5(12) . . . . ?
C101 C111 C110 C109 -2.0(19) . . . . ?
C102 C101 C107 C100 -162.7(10) . . . . ?
C102 C101 C107 C103 -11.2(11) . . . . ?
C102 C101 C107 C104 -57(2) . . . . ?
C102 C101 C107 C105 -144.7(11) . . . . ?
C102 C101 C107 C106 10.9(13) . . . . ?
C102 C101 C107 C112 -90(5) . . . . ?
C102 C101 C107 C108 179.5(10) . . . . ?
C102 C101 C111 C99 142(3) . . . . ?
C102 C101 C111 C100 125(4) . . . . ?
C102 C101 C111 C112 15(3) . . . . ?
C102 C101 C111 C110 139(3) . . . . ?
C102 C103 C104 C105 0.4(15) . . . . ?
C102 C103 C104 C106 -80(2) . . . . ?
C102 C103 C104 C107 -11.9(9) . . . . ?
C102 C103 C104 C108 -19.3(13) . . . . ?
C102 C103 C106 C104 119.1(7) . . . . ?
C102 C103 C106 C107 54.5(10) . . . . ?
C102 C103 C107 C100 101(2) . . . . ?
C102 C103 C107 C101 12.4(13) . . . . ?
C102 C103 C107 C104 167.4(9) . . . . ?
C102 C103 C107 C105 157.1(8) . . . . ?
C102 C103 C107 C106 -104(3) . . . . ?
C102 C103 C107 C112 24.0(9) . . . . ?
C102 C103 C107 C108 179.8(11) . . . . ?
C102 C106 C107 C100 136(5) . . . . ?
C102 C106 C107 C101 -11.1(14) . . . . ?
C102 C106 C107 C103 63(2) . . . . ?
C102 C106 C107 C104 137.2(10) . . . . ?
C102 C106 C107 C105 149.5(9) . . . . ?
C102 C106 C107 C112 1.8(10) . . . . ?
C102 C106 C107 C108 -178.9(10) . . . . ?
C102 C107 C112 C100 173.0(10) . . . . ?
C102 C107 C112 C111 -175.7(16) . . . . ?
C103 C102 C106 C104 -66.6(19) . . . . ?
C103 C102 C106 C107 -109(2) . . . . ?
C103 C102 C107 C100 -146.6(10) . . . . ?
C103 C102 C107 C101 -167.1(13) . . . . ?
C103 C102 C107 C104 -9.9(7) . . . . ?
C103 C102 C107 C105 -46.9(16) . . . . ?
C103 C102 C107 C106 23.7(8) . . . . ?
C103 C102 C107 C112 -154.6(10) . . . . ?
C103 C102 C112 C100 22.3(17) . . . . ?
C103 C102 C112 C107 28.3(11) . . . . ?
C103 C104 C105 C100 -0.2(14) . . . . ?
C103 C104 C105 C107 -13.6(10) . . . . ?
C103 C104 C105 C109 -38(3) . . . . ?
C103 C104 C105 C108 -63.9(19) . . . . ?
C103 C104 C106 C102 61.7(19) . . . . ?
C103 C104 C106 C107 100(2) . . . . ?
C103 C104 C107 C100 153.0(9) . . . . ?
C103 C104 C107 C101 59(2) . . . . ?
C103 C104 C107 C102 10.2(8) . . . . ?
C103 C104 C107 C105 167.7(9) . . . . ?
C103 C104 C107 C106 -26.8(9) . . . . ?
C103 C104 C107 C112 69.5(14) . . . . ?
C103 C104 C107 C108 -170.4(8) . . . . ?
C103 C106 C107 C100 73(6) . . . . ?
C103 C106 C107 C101 -74(3) . . . . ?
C103 C106 C107 C102 -63(2) . . . . ?
C103 C106 C107 C104 74(2) . . . . ?
C103 C106 C107 C105 87(2) . . . . ?
C103 C106 C107 C112 -61(3) . . . . ?
C103 C106 C107 C108 118(2) . . . . ?
C103 C107 C112 C100 151.7(9) . . . . ?
C103 C107 C112 C102 -21.4(8) . . . . ?
C103 C107 C112 C111 162.9(11) . . . . ?
C103 C107 C108 C100 -145.4(10) . . . . ?
C103 C107 C108 C104 -9.6(9) . . . . ?
C103 C107 C108 C105 -43.6(15) . . . . ?
C103 C107 C108 C109 -155.5(10) . . . . ?
C104 C103 C106 C102 -119.1(7) . . . . ?
C104 C103 C106 C107 -64.6(9) . . . . ?
C104 C103 C107 C100 -67(2) . . . . ?
C104 C103 C107 C101 -155.0(13) . . . . ?
C104 C103 C107 C102 -167.4(9) . . . . ?
C104 C103 C107 C105 -10.3(7) . . . . ?
C104 C103 C107 C106 89(2) . . . . ?
C104 C103 C107 C112 -143.4(9) . . . . ?
C104 C103 C107 C108 12.4(11) . . . . ?
C104 C105 C107 C100 165.1(8) . . . . ?
C104 C105 C107 C101 146.4(15) . . . . ?
C104 C105 C107 C102 46.3(16) . . . . ?
C104 C105 C107 C103 9.7(7) . . . . ?
C104 C105 C107 C106 -12.0(8) . . . . ?
C104 C105 C107 C112 135.7(10) . . . . ?
C104 C105 C107 C108 -137.3(13) . . . . ?
C104 C105 C109 C99 71(3) . . . . ?
C104 C105 C109 C100 47(2) . . . . ?
C104 C105 C109 C110 72(3) . . . . ?
C104 C105 C109 C108 -33(2) . . . . ?
C104 C105 C108 C100 104.7(13) . . . . ?
C104 C105 C108 C107 48.8(12) . . . . ?
C104 C105 C108 C109 168.1(8) . . . . ?
C104 C106 C107 C100 -1(5) . . . . ?
C104 C106 C107 C101 -148.3(14) . . . . ?
C104 C106 C107 C102 -137.2(10) . . . . ?
C104 C106 C107 C103 -74(2) . . . . ?
C104 C106 C107 C105 12.2(8) . . . . ?
C104 C106 C107 C112 -135.5(10) . . . . ?
C104 C106 C107 C108 43.8(10) . . . . ?
C104 C107 C112 C100 101.4(13) . . . . ?
C104 C107 C112 C102 -71.7(14) . . . . ?
C104 C107 C112 C111 112.6(15) . . . . ?
C104 C107 C108 C100 -135.8(9) . . . . ?
C104 C107 C108 C105 -34.0(11) . . . . ?
C104 C107 C108 C109 -145.9(13) . . . . ?
C105 C100 C101 C102 4(2) . . . . ?
C105 C100 C101 C107 -15.8(12) . . . . ?
C105 C100 C101 C111 161.1(9) . . . . ?
C105 C100 C107 C101 164.5(12) . . . . ?
C105 C100 C107 C102 145.1(10) . . . . ?
C105 C100 C107 C103 65(2) . . . . ?
C105 C100 C107 C104 13.4(8) . . . . ?
C105 C100 C107 C106 14(5) . . . . ?
C105 C100 C107 C112 152.9(9) . . . . ?
C105 C100 C107 C108 -36.6(7) . . . . ?
C105 C100 C112 C102 -22.0(16) . . . . ?
C105 C100 C112 C107 -28.7(9) . . . . ?
C105 C100 C112 C111 161.4(9) . . . . ?
C105 C100 C111 C99 118(3) . . . . ?
C105 C100 C111 C101 -83(3) . . . . ?
C105 C100 C111 C112 -70(3) . . . . ?
C105 C100 C111 C110 111(3) . . . . ?
C105 C100 C110 C111 -157.8(11) . . . . ?
C105 C100 C110 C109 33.5(14) . . . . ?
C105 C100 C109 C99 -160.4(13) . . . . ?
C105 C100 C109 C110 -156.6(10) . . . . ?
C105 C100 C109 C108 30.3(8) . . . . ?
C105 C100 C108 C104 36.1(9) . . . . ?
C105 C100 C108 C107 71.1(11) . . . . ?
C105 C100 C108 C109 -118.3(14) . . . . ?
C105 C104 C106 C102 -52.2(15) . . . . ?
C105 C104 C106 C103 -114(2) . . . . ?
C105 C104 C106 C107 -13.4(9) . . . . ?
C105 C104 C107 C100 -14.7(8) . . . . ?
C105 C104 C107 C101 -108(2) . . . . ?
C105 C104 C107 C102 -157.5(8) . . . . ?
C105 C104 C107 C103 -167.7(9) . . . . ?
C105 C104 C107 C106 165.5(10) . . . . ?
C105 C104 C107 C112 -98.3(13) . . . . ?
C105 C104 C107 C108 21.9(7) . . . . ?
C105 C107 C112 C100 28.7(9) . . . . ?
C105 C107 C112 C102 -144.3(9) . . . . ?
C105 C107 C112 C111 40.0(16) . . . . ?
C105 C107 C108 C100 -101.7(13) . . . . ?
C105 C107 C108 C104 34.0(11) . . . . ?
C105 C107 C108 C109 -111.8(18) . . . . ?
C105 C109 C108 C100 79.0(15) . . . . ?
C105 C109 C108 C104 15.1(11) . . . . ?
C105 C109 C108 C107 88.4(18) . . . . ?
C106 C102 C103 C104 74(2) . . . . ?
C106 C102 C103 C107 61(2) . . . . ?
C106 C102 C107 C100 -170.3(10) . . . . ?
C106 C102 C107 C101 169.2(13) . . . . ?
C106 C102 C107 C103 -23.7(8) . . . . ?
C106 C102 C107 C104 -33.6(9) . . . . ?
C106 C102 C107 C105 -70.6(17) . . . . ?
C106 C102 C107 C112 -178.3(10) . . . . ?
C106 C102 C112 C100 -4.3(16) . . . . ?
C106 C102 C112 C107 1.6(9) . . . . ?
C106 C103 C104 C105 80(2) . . . . ?
C106 C103 C104 C107 68(2) . . . . ?
C106 C103 C104 C108 60(2) . . . . ?
C106 C103 C107 C100 -155(3) . . . . ?
C106 C103 C107 C101 116(3) . . . . ?
C106 C103 C107 C102 104(3) . . . . ?
C106 C103 C107 C104 -89(2) . . . . ?
C106 C103 C107 C105 -99(3) . . . . ?
C106 C103 C107 C112 128(2) . . . . ?
C106 C103 C107 C108 -76(3) . . . . ?
C106 C104 C105 C100 27.5(14) . . . . ?
C106 C104 C105 C107 14.0(10) . . . . ?
C106 C104 C105 C109 -11(3) . . . . ?
C106 C104 C105 C108 -36(2) . . . . ?
C106 C104 C107 C100 179.8(11) . . . . ?
C106 C104 C107 C101 86(2) . . . . ?
C106 C104 C107 C102 36.9(10) . . . . ?
C106 C104 C107 C103 26.8(9) . . . . ?
C106 C104 C107 C105 -165.5(10) . . . . ?
C106 C104 C107 C112 96.2(15) . . . . ?
C106 C104 C107 C108 -143.7(10) . . . . ?
C106 C107 C112 C100 171.3(9) . . . . ?
C106 C107 C112 C102 -1.7(10) . . . . ?
C106 C107 C112 C111 -177.4(11) . . . . ?
C106 C107 C108 C100 -169.8(9) . . . . ?
C106 C107 C108 C104 -34.0(8) . . . . ?
C106 C107 C108 C105 -68.1(14) . . . . ?
C106 C107 C108 C109 -179.9(11) . . . . ?
C107 C100 C101 C102 19.4(11) . . . . ?
C107 C100 C101 C111 176.9(14) . . . . ?
C107 C100 C105 C104 -16.0(9) . . . . ?
C107 C100 C105 C109 148.6(8) . . . . ?
C107 C100 C105 C108 95.1(13) . . . . ?
C107 C100 C112 C102 6.7(10) . . . . ?
C107 C100 C112 C111 -169.9(10) . . . . ?
C107 C100 C111 C99 -162.3(9) . . . . ?
C107 C100 C111 C101 -2.8(12) . . . . ?
C107 C100 C111 C112 9.7(9) . . . . ?
C107 C100 C111 C110 -168.5(11) . . . . ?
C107 C100 C110 C111 34(3) . . . . ?
C107 C100 C110 C109 -135(3) . . . . ?
C107 C100 C109 C99 156.4(14) . . . . ?
C107 C100 C109 C105 -43.2(11) . . . . ?
C107 C100 C109 C110 160.2(14) . . . . ?
C107 C100 C109 C108 -13.0(13) . . . . ?
C107 C100 C108 C104 -34.9(7) . . . . ?
C107 C100 C108 C105 -71.1(11) . . . . ?
C107 C100 C108 C109 170.7(9) . . . . ?
C107 C101 C102 C103 14.0(14) . . . . ?
C107 C101 C102 C106 -10.0(12) . . . . ?
C107 C101 C102 C112 119(5) . . . . ?
C107 C101 C111 C99 20(2) . . . . ?
C107 C101 C111 C100 3.2(14) . . . . ?
C107 C101 C111 C112 -107(6) . . . . ?
C107 C101 C111 C110 17(2) . . . . ?
C107 C102 C103 C104 12.5(9) . . . . ?
C107 C102 C103 C106 -61(2) . . . . ?
C107 C102 C106 C103 109(2) . . . . ?
C107 C102 C106 C104 42.0(10) . . . . ?
C107 C102 C112 C100 -6.0(9) . . . . ?
C107 C103 C104 C105 12.3(9) . . . . ?
C107 C103 C104 C106 -68(2) . . . . ?
C107 C103 C104 C108 -7.4(6) . . . . ?
C107 C103 C106 C102 -54.5(10) . . . . ?
C107 C103 C106 C104 64.6(9) . . . . ?
C107 C104 C105 C100 13.5(7) . . . . ?
C107 C104 C105 C109 -25(2) . . . . ?
C107 C104 C105 C108 -50.2(14) . . . . ?
C107 C104 C106 C102 -38.8(9) . . . . ?
C107 C104 C106 C103 -100(2) . . . . ?
C107 C105 C109 C99 47.8(18) . . . . ?
C107 C105 C109 C100 24.4(7) . . . . ?
C107 C105 C109 C110 48.9(11) . . . . ?
C107 C105 C109 C108 -56.4(14) . . . . ?
C107 C105 C108 C100 55.8(7) . . . . ?
C107 C105 C108 C104 -48.8(12) . . . . ?
C107 C105 C108 C109 119.3(12) . . . . ?
C107 C112 C111 C99 -2.6(17) . . . . ?
C107 C112 C111 C100 -9.4(9) . . . . ?
C107 C112 C111 C101 53(4) . . . . ?
C107 C112 C111 C110 -7.5(19) . . . . ?
C112 C100 C101 C102 -106(5) . . . . ?
C112 C100 C101 C107 -125(5) . . . . ?
C112 C100 C101 C111 52(4) . . . . ?
C112 C100 C105 C104 12.0(14) . . . . ?
C112 C100 C105 C107 28.0(9) . . . . ?
C112 C100 C105 C109 176.6(12) . . . . ?
C112 C100 C105 C108 123.1(16) . . . . ?
C112 C100 C107 C101 11.5(15) . . . . ?
C112 C100 C107 C102 -7.8(11) . . . . ?
C112 C100 C107 C103 -88(2) . . . . ?
C112 C100 C107 C104 -139.5(9) . . . . ?
C112 C100 C107 C105 -152.9(9) . . . . ?
C112 C100 C107 C106 -138(5) . . . . ?
C112 C100 C107 C108 170.5(11) . . . . ?
C112 C100 C111 C99 -172.0(11) . . . . ?
C112 C100 C111 C101 -12.5(15) . . . . ?
C112 C100 C111 C110 -178.2(12) . . . . ?
C112 C100 C110 C111 1.4(10) . . . . ?
C112 C100 C110 C109 -167.2(10) . . . . ?
C112 C100 C109 C99 26(3) . . . . ?
C112 C100 C109 C105 -173(2) . . . . ?
C112 C100 C109 C110 30(2) . . . . ?
C112 C100 C109 C108 -143(3) . . . . ?
C112 C100 C108 C104 -46.5(16) . . . . ?
C112 C100 C108 C105 -82.7(18) . . . . ?
C112 C100 C108 C107 -11.6(13) . . . . ?
C112 C100 C108 C109 159.0(14) . . . . ?
C112 C102 C103 C104 -12.0(16) . . . . ?
C112 C102 C103 C106 -86(2) . . . . ?
C112 C102 C103 C107 -24.6(9) . . . . ?
C112 C102 C106 C103 107(2) . . . . ?
C112 C102 C106 C104 40.4(16) . . . . ?
C112 C102 C106 C107 -1.6(9) . . . . ?
C112 C102 C107 C100 8.0(11) . . . . ?
C112 C102 C107 C101 -12.5(16) . . . . ?
C112 C102 C107 C103 154.6(10) . . . . ?
C112 C102 C107 C104 144.7(9) . . . . ?
C112 C102 C107 C105 107.7(16) . . . . ?
C112 C102 C107 C106 178.3(10) . . . . ?
C112 C107 C108 C100 9.6(11) . . . . ?
C112 C107 C108 C104 145.3(9) . . . . ?
C112 C107 C108 C105 111.3(13) . . . . ?
C112 C107 C108 C109 -0.5(16) . . . . ?
C112 C111 C110 C100 -1.8(12) . . . . ?
C112 C111 C110 C109 8.7(19) . . . . ?
C111 C99 C100 C101 20.9(11) . . . . ?
C111 C99 C100 C105 -162.7(9) . . . . ?
C111 C99 C100 C107 95(3) . . . . ?
C111 C99 C100 C112 7.2(10) . . . . ?
C111 C99 C100 C110 -16(3) . . . . ?
C111 C99 C100 C109 174.6(16) . . . . ?
C111 C99 C100 C108 164.7(11) . . . . ?
C111 C99 C109 C100 -5.6(17) . . . . ?
C111 C99 C109 C105 -23(3) . . . . ?
C111 C99 C109 C110 -29(9) . . . . ?
C111 C99 C109 C108 4(3) . . . . ?
C111 C100 C101 C102 -157(2) . . . . ?
C111 C100 C101 C107 -176.9(14) . . . . ?
C111 C100 C105 C104 72(3) . . . . ?
C111 C100 C105 C107 88(3) . . . . ?
C111 C100 C105 C109 -124(3) . . . . ?
C111 C100 C105 C108 -177(3) . . . . ?
C111 C100 C107 C101 2.9(13) . . . . ?
C111 C100 C107 C102 -16.4(13) . . . . ?
C111 C100 C107 C103 -96(2) . . . . ?
C111 C100 C107 C104 -148.1(7) . . . . ?
C111 C100 C107 C105 -161.6(9) . . . . ?
C111 C100 C107 C106 -147(5) . . . . ?
C111 C100 C107 C112 -8.6(8) . . . . ?
C111 C100 C107 C108 161.9(11) . . . . ?
C111 C100 C112 C102 176.6(15) . . . . ?
C111 C100 C112 C107 169.9(10) . . . . ?
C111 C100 C110 C109 -168.7(11) . . . . ?
C111 C100 C109 C99 5.1(15) . . . . ?
C111 C100 C109 C105 165.5(9) . . . . ?
C111 C100 C109 C110 8.9(8) . . . . ?
C111 C100 C109 C108 -164.2(11) . . . . ?
C111 C100 C108 C104 -147(3) . . . . ?
C111 C100 C108 C105 177(3) . . . . ?
C111 C100 C108 C107 -112(3) . . . . ?
C111 C100 C108 C109 59(3) . . . . ?
C111 C101 C102 C103 -118(3) . . . . ?
C111 C101 C102 C106 -142(3) . . . . ?
C111 C101 C102 C107 -132(4) . . . . ?
C111 C101 C102 C112 -13(3) . . . . ?
C111 C101 C107 C100 -3.6(16) . . . . ?
C111 C101 C107 C102 159(2) . . . . ?
C111 C101 C107 C103 148.0(14) . . . . ?
C111 C101 C107 C104 102(2) . . . . ?
C111 C101 C107 C105 14(3) . . . . ?
C111 C101 C107 C106 170.0(13) . . . . ?
C111 C101 C107 C112 69(4) . . . . ?
C111 C101 C107 C108 -21(2) . . . . ?
C111 C110 C109 C99 143(11) . . . . ?
C111 C110 C109 C100 -11.9(11) . . . . ?
C111 C110 C109 C105 -31.1(16) . . . . ?
C111 C110 C109 C108 -5.9(19) . . . . ?
C110 C100 C101 C102 -168.9(15) . . . . ?
C110 C100 C101 C107 171.7(11) . . . . ?
C110 C100 C101 C111 -11.4(11) . . . . ?
C110 C100 C105 C104 168.2(11) . . . . ?
C110 C100 C105 C107 -175.9(14) . . . . ?
C110 C100 C105 C109 -27.2(11) . . . . ?
C110 C100 C105 C108 -80.8(16) . . . . ?
C110 C100 C107 C101 -25(3) . . . . ?
C110 C100 C107 C102 -44(3) . . . . ?
C110 C100 C107 C103 -124(3) . . . . ?
C110 C100 C107 C104 -176(3) . . . . ?
C110 C100 C107 C105 171(3) . . . . ?
C110 C100 C107 C106 -175(4) . . . . ?
C110 C100 C107 C112 -36(3) . . . . ?
C110 C100 C107 C108 134(3) . . . . ?
C110 C100 C112 C102 175.2(11) . . . . ?
C110 C100 C112 C107 168.5(10) . . . . ?
C110 C100 C112 C111 -1.4(10) . . . . ?
C110 C100 C111 C99 6.2(13) . . . . ?
C110 C100 C111 C101 165.7(14) . . . . ?
C110 C100 C111 C112 178.2(12) . . . . ?
C110 C100 C109 C99 -3.8(17) . . . . ?
C110 C100 C109 C105 156.6(10) . . . . ?
C110 C100 C109 C108 -173.1(12) . . . . ?
C110 C100 C108 C104 161.0(9) . . . . ?
C110 C100 C108 C105 124.8(13) . . . . ?
C110 C100 C108 C107 -164.1(12) . . . . ?
C110 C100 C108 C109 6.6(12) . . . . ?
C110 C109 C108 C100 -7.4(13) . . . . ?
C110 C109 C108 C104 -71(2) . . . . ?
C110 C109 C108 C105 -86.4(18) . . . . ?
C110 C109 C108 C107 2.0(19) . . . . ?
C109 C99 C100 C101 -153.7(16) . . . . ?
C109 C99 C100 C105 22.7(14) . . . . ?
C109 C99 C100 C107 -80(4) . . . . ?
C109 C99 C100 C112 -167.4(14) . . . . ?
C109 C99 C100 C111 -174.6(16) . . . . ?
C109 C99 C100 C110 170(5) . . . . ?
C109 C99 C100 C108 -9.9(14) . . . . ?
C109 C99 C111 C100 5.8(17) . . . . ?
C109 C99 C111 C101 -11(2) . . . . ?
C109 C99 C111 C112 -1(2) . . . . ?
C109 C99 C111 C110 158(7) . . . . ?
C109 C100 C101 C102 143.7(18) . . . . ?
C109 C100 C101 C107 124(2) . . . . ?
C109 C100 C101 C111 -59(2) . . . . ?
C109 C100 C105 C104 -164.6(9) . . . . ?
C109 C100 C105 C107 -148.6(8) . . . . ?
C109 C100 C105 C108 -53.5(12) . . . . ?
C109 C100 C107 C101 -146.6(14) . . . . ?
C109 C100 C107 C102 -165.9(10) . . . . ?
C109 C100 C107 C103 114(2) . . . . ?
C109 C100 C107 C104 62.4(14) . . . . ?
C109 C100 C107 C105 48.9(12) . . . . ?
C109 C100 C107 C106 63(5) . . . . ?
C109 C100 C107 C112 -158.1(14) . . . . ?
C109 C100 C107 C108 12.4(12) . . . . ?
C109 C100 C112 C102 150.2(18) . . . . ?
C109 C100 C112 C107 143(2) . . . . ?
C109 C100 C112 C111 -26(2) . . . . ?
C109 C100 C111 C99 -3.4(10) . . . . ?
C109 C100 C111 C101 156.1(11) . . . . ?
C109 C100 C111 C112 168.6(11) . . . . ?
C109 C100 C111 C110 -9.6(9) . . . . ?
C109 C100 C110 C111 168.7(11) . . . . ?
C109 C100 C108 C104 154.4(10) . . . . ?
C109 C100 C108 C105 118.3(14) . . . . ?
C109 C100 C108 C107 -170.7(9) . . . . ?
C109 C105 C107 C100 -22.4(6) . . . . ?
C109 C105 C107 C101 -41.2(16) . . . . ?
C109 C105 C107 C102 -141.2(14) . . . . ?
C109 C105 C107 C103 -177.9(6) . . . . ?
C109 C105 C107 C104 172.4(8) . . . . ?
C109 C105 C107 C106 160.4(7) . . . . ?
C109 C105 C107 C112 -51.8(10) . . . . ?
C109 C105 C107 C108 35.1(10) . . . . ?
C109 C105 C108 C100 -63.4(11) . . . . ?
C109 C105 C108 C104 -168.1(8) . . . . ?
C109 C105 C108 C107 -119.3(12) . . . . ?
C108 C100 C101 C102 43(2) . . . . ?
C108 C100 C101 C107 24.1(14) . . . . ?
C108 C100 C101 C111 -159.1(12) . . . . ?
C108 C100 C105 C104 -111.0(15) . . . . ?
C108 C100 C105 C107 -95.1(13) . . . . ?
C108 C100 C105 C109 53.5(12) . . . . ?
C108 C100 C107 C101 -159.0(13) . . . . ?
C108 C100 C107 C102 -178.3(11) . . . . ?
C108 C100 C107 C103 102(2) . . . . ?
C108 C100 C107 C104 50.0(11) . . . . ?
C108 C100 C107 C105 36.6(7) . . . . ?
C108 C100 C107 C106 51(5) . . . . ?
C108 C100 C107 C112 -170.5(11) . . . . ?
C108 C100 C112 C102 19(2) . . . . ?
C108 C100 C112 C107 12.5(14) . . . . ?
C108 C100 C112 C111 -157.4(14) . . . . ?
C108 C100 C111 C99 -57(3) . . . . ?
C108 C100 C111 C101 103(3) . . . . ?
C108 C100 C111 C112 115(3) . . . . ?
C108 C100 C111 C110 -63(3) . . . . ?
C108 C100 C110 C111 161.4(12) . . . . ?
C108 C100 C110 C109 -7.2(13) . . . . ?
C108 C100 C109 C99 169.4(15) . . . . ?
C108 C100 C109 C105 -30.3(8) . . . . ?
C108 C100 C109 C110 173.1(12) . . . . ?
C108 C104 C105 C100 63.7(14) . . . . ?
C108 C104 C105 C107 50.2(14) . . . . ?
C108 C104 C105 C109 25.5(18) . . . . ?
C108 C104 C106 C102 -64.1(12) . . . . ?
C108 C104 C106 C103 -126(2) . . . . ?
C108 C104 C106 C107 -25.3(6) . . . . ?
C108 C104 C107 C100 -36.6(8) . . . . ?
C108 C104 C107 C101 -130(2) . . . . ?
C108 C104 C107 C102 -179.4(9) . . . . ?
C108 C104 C107 C103 170.4(8) . . . . ?
C108 C104 C107 C105 -21.9(7) . . . . ?
C108 C104 C107 C106 143.7(10) . . . . ?
C108 C104 C107 C112 -120.1(14) . . . . ?
C108 C105 C107 C100 -57.5(11) . . . . ?
C108 C105 C107 C101 -76.3(18) . . . . ?
C108 C105 C107 C102 -176.3(16) . . . . ?
C108 C105 C107 C103 147.0(12) . . . . ?
C108 C105 C107 C104 137.3(13) . . . . ?
C108 C105 C107 C106 125.4(12) . . . . ?
C108 C105 C107 C112 -86.9(14) . . . . ?
C108 C105 C109 C99 104(2) . . . . ?
C108 C105 C109 C100 80.8(15) . . . . ?
C108 C105 C109 C110 105.3(18) . . . . ?
C108 C107 C112 C100 -8.0(9) . . . . ?
C108 C107 C112 C102 178.9(10) . . . . ?
C108 C107 C112 C111 3.2(16) . . . . ?
C92 C93 C94 C95 -179.3(14) . . . . ?
C92 C93 C98 C97 -177.4(14) . . . . ?
C93 C94 C95 C96 -2(2) . . . . ?
C94 C93 C98 C97 4(3) . . . . ?
C94 C95 C96 C97 1.5(18) . . . . ?
C95 C96 C97 C98 1.6(18) . . . . ?
C96 C97 C98 C93 -5(2) . . . . ?
C98 C93 C94 C95 -1(3) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Instruments, CryoJet'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.295
_oxdiff_exptl_absorpt_empirical_full_min 0.868
####################################################################### 
# 
# 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_fs283_1_abs
_database_code_depnum_ccdc_archive 'CCDC 2019411'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2020-07-27 deposited with the CCDC.	2020-09-28 downloaded from the CCDC.
;
_audit_creation_date             2016-11-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C76 H84 As8 Fe4 N8, 1(C7 H8)'
_chemical_formula_sum            'C83 H92 As8 Fe4 N8'
_chemical_formula_weight         2024.40
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C76 H84 As8 Fe4 N8 (C7H8)'
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'
As As -0.9300 1.0051 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.8828(7)
_cell_length_b                   12.9874(3)
_cell_length_c                   26.3513(7)
_cell_angle_alpha                90
_cell_angle_beta                 103.716(3)
_cell_angle_gamma                90
_cell_volume                     8272.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6647
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      73.8940
_cell_measurement_theta_min      3.3900
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.439
_exptl_absorpt_correction_T_max  0.517
_exptl_absorpt_correction_T_min  0.425
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark black'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4056
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-15 3 4 0.0704
-15 -3 7 0.0719
-3 2 16 0.0638
-14 -3 -2 0.0609
12 -3 7 0.0492
5 8 3 0.0645
13 -4 -8 0.0464
-2 7 9 0.0674
10 6 3 0.0690
6 7 -8 0.0546
12 0 8 0.0581
15 -3 -1 0.0418
-3 -5 -12 0.0492
6 -3 -16 0.0493
-11 -2 -8 0.0608
-8 3 -11 0.0536
-3 8 -1 0.0579
-11 5 -3 0.0585
14 2 -12 0.0455
0 -1 -17 0.0498
3 -8 -5 0.0571
-1 -1 17 0.0604
-13 1 13 0.0740
1 -3 15 0.0604
-6 -4 15 0.0700
8 -7 2 0.0447
-5 5 14 0.0674
-7 7 7 0.0648
-3 -8 1 0.0617
5 -7 7 0.0498

_exptl_crystal_recrystallization_method 'from saturated toluene/Et2O solution'
_exptl_crystal_size_max          0.144
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.107
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-14.9904 3.0098 3.9968 -0.9156 0.1165 0.3693
-15.0020 -2.9907 7.0011 -0.4320 0.4963 0.7709
-2.9923 2.0018 15.9985 -0.3403 0.8220 -0.3749
-14.0039 -2.9912 -1.9989 -0.3630 -0.0059 0.9257
11.9931 -3.0081 7.0031 0.7532 0.4972 -0.4764
5.0159 7.9974 2.9947 -0.4448 -0.1156 -0.9228
12.9880 -4.0085 -7.9962 0.9210 -0.3044 -0.1095
-1.9837 7.0017 8.9949 -0.6869 0.2544 -0.6553
10.0109 5.9940 2.9965 -0.0613 -0.0446 -0.9975
6.0116 6.9969 -8.0046 -0.2882 -0.6940 -0.6452
11.9993 -0.0079 8.0010 0.5045 0.4469 -0.7330
14.9910 -3.0099 -0.9967 0.9073 0.0509 -0.4363
-3.0119 -4.9982 -11.9967 0.3117 -0.4928 0.7970
5.9897 -3.0038 -15.9975 0.5540 -0.7865 0.3144
-11.0036 -1.9929 -7.9995 -0.2966 -0.3760 0.8430
-7.9945 3.0056 -11.0028 -0.5665 -0.7203 0.3809
-2.9834 8.0026 -1.0060 -0.7849 -0.3391 -0.4639
-10.9884 5.0076 -3.0044 -0.8845 -0.3448 0.1847
13.9992 1.9914 -12.0005 0.4841 -0.7400 -0.5350
-0.0053 -0.9997 -16.9994 0.1294 -0.9133 0.4577
2.9823 -8.0025 -4.9941 0.8016 0.0042 0.5978
-1.0005 -0.9991 17.0009 -0.0095 0.9841 -0.2553
-12.9931 1.0082 12.9984 -0.6889 0.6897 0.2322
0.9966 -3.0012 15.0023 0.2480 0.9433 -0.1468
-6.0053 -3.9958 15.0029 0.0226 0.9785 0.2546
7.9842 -7.0064 2.0066 0.9196 0.3597 0.1325
-4.9878 5.0043 13.9956 -0.6686 0.6041 -0.4721
-6.9838 7.0058 6.9937 -0.9009 0.1426 -0.3796
-3.0155 -7.9987 1.0055 0.5215 0.3389 0.7411
4.9844 -7.0039 7.0083 0.7738 0.6387 0.1594

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            22193
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.607
_diffrn_reflns_theta_min         3.453
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.1818
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -50.00  26.00   1.00    7.50    --  -44.56  38.00   0.00   76
  2  ω    -50.00  26.00   1.00    7.50    --  -44.56  38.00-120.00   76
  3  ω     82.00 173.00   1.00   30.00    --  104.50  45.00-180.00   91
  4  ω     36.00  98.00   1.00   30.00    --  104.50 -45.00 150.00   62
  5  ω     32.00  91.00   1.00   30.00    --  104.50 -30.00 -60.00   59
  6  ω     36.00  98.00   1.00   30.00    --  104.50 -45.00  60.00   62
  7  ω     81.00 177.00   1.00   30.00    --  104.50  30.00 -90.00   96
  8  ω     32.00  91.00   1.00   30.00    --  104.50 -30.00   0.00   59
  9  ω   -116.00 -14.00   1.00    7.50    --  -44.56 -77.00 -90.00  102
 10  ω     21.00 114.00   1.00    7.50    --   44.56  57.00  90.00   93
 11  ω     33.00  79.00   1.00   30.00    --  104.50-125.00   0.00   46
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV1000, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0438546000
_diffrn_orient_matrix_UB_12      -0.0820777000
_diffrn_orient_matrix_UB_13      -0.0027989000
_diffrn_orient_matrix_UB_21      0.0000066000
_diffrn_orient_matrix_UB_22      -0.0353521000
_diffrn_orient_matrix_UB_23      0.0558056000
_diffrn_orient_matrix_UB_31      -0.0462531000
_diffrn_orient_matrix_UB_32      -0.0780146000
_diffrn_orient_matrix_UB_33      -0.0223218000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'gradient vaccum rotating-anode X-ray tube'
_diffrn_source_type              'GV1000 (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6357
_reflns_number_total             8197
_reflns_odcompleteness_completeness 99.47
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         8197
_refine_ls_number_restraints     456
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0346
_refine_ls_restrained_S_all      0.988
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0271P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0732
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C46-C47
 1.51 with sigma of 0.02
 C39-C40
 1.51 with sigma of 0.02
 C47-C48 \\sim C48-C49 \\sim C49-C50 \\sim C50-C51 \\sim C51-C52 \\sim C52-C47
 with sigma of 0.02
 C47-C51 \\sim C47-C49 \\sim C52-C50 \\sim C48-C52 \\sim C49-C51 \\sim C48-C50
 with sigma of 0.04
 C46-C52 \\sim C46-C48
 with sigma of 0.04
 C40-C45 \\sim C45-C44 \\sim C44-C43 \\sim C43-C42 \\sim C42-C41 \\sim C41-C40
 with sigma of 0.02
 C40-C42 \\sim C40-C44 \\sim C41-C43 \\sim C45-C41 \\sim C44-C42 \\sim C45-C43
 with sigma of 0.04
 C39-C41 \\sim C39-C45
 with sigma of 0.04
3. Restrained planarity
 C46, C47, C48, C49, C50, C51, C52
 with sigma of 0.1
 C39, C40, C45, C44, C43, C42, C41
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50 \\sim C51 \\sim C52: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C39 \\sim C40 \\sim C45 \\sim C44 \\sim C43 \\sim C42 \\sim C41: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C39 \\sim C40 \\sim C45 \\sim C44 \\sim C43 \\sim C42 \\sim C41 \\sim C46 \\sim
C47 \\sim C48 \\sim C49 \\sim C50 \\sim C51 \\sim C52: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
Uanis(C51) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C48)
\\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C50) \\sim Ueq,
Uanis(C41) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C45)
\\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C43) \\sim Ueq:
with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C46) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C45)
\\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C42) \\sim Ueq,
Uanis(C51) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C50)
\\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C48) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.01
5. Rigid body (RIGU) restrains
 C46, C47, C48, C49, C50, C51, C52
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C39, C40, C45, C44, C43, C42, C41
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C47)=Sof(C48)=Sof(H48)=Sof(C49)=
 Sof(H49)=Sof(C50)=Sof(H50)=Sof(C51)=Sof(H51)=Sof(C52)=Sof(H52)=0.5*(1-FVAR(2))
 Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=Sof(C40)=Sof(C45)=Sof(H45)=Sof(C44)=
 Sof(H44)=Sof(C43)=Sof(H43)=Sof(C42)=Sof(H42)=Sof(C41)=Sof(H41)=0.5*FVAR(2)
7.a Aromatic/amide H refined with riding coordinates:
 C22(H22), C20(H20), C35(H35), C21(H21), C3(H3), C33(H33), C34(H34), C1(H1),
 C16(H16), C25(H25), C27(H27), C6(H6), C2(H2), C15(H15), C14(H14), C26(H26),
 C8(H8), C7(H7), C45(H45), C44(H44), C43(H43), C42(H42), C41(H41), C48(H48),
 C49(H49), C50(H50), C51(H51), C52(H52)
7.b Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C37(H37A,H37B,H37C), C30(H30A,H30B,H30C), C11(H11A,H11B,
 H11C), C19(H19A,H19B,H19C), C18(H18A,H18B,H18C), C10(H10A,H10B,H10C), C29(H29A,
 H29B,H29C), C39(H39A,H39B,H39C), C46(H46A,H46B,H46C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
As5 As 0.500000 0.57290(4) 0.250000 0.02424(12) Uani 1 2 d S T P . .
As3 As 0.50903(2) 0.38515(3) 0.34508(2) 0.02605(9) Uani 1 1 d . . . . .
As4 As 0.43527(2) 0.45278(3) 0.27466(2) 0.02551(9) Uani 1 1 d . . . . .
As1 As 0.500000 0.19778(4) 0.250000 0.02649(12) Uani 1 2 d S T P . .
As2 As 0.57115(2) 0.31823(3) 0.29399(2) 0.02633(9) Uani 1 1 d . . . . .
Fe2 Fe 0.53310(2) 0.57696(4) 0.34898(2) 0.02388(12) Uani 1 1 d . . . . .
Fe1 Fe 0.48472(2) 0.19381(4) 0.34201(2) 0.02675(13) Uani 1 1 d . . . . .
N4 N 0.60932(11) 0.6156(2) 0.38579(10) 0.0253(6) Uani 1 1 d . . . . .
N1 N 0.41212(12) 0.1544(2) 0.35498(11) 0.0300(7) Uani 1 1 d . . . . .
N2 N 0.52508(13) 0.0886(2) 0.39169(11) 0.0298(7) Uani 1 1 d . . . . .
N3 N 0.49845(11) 0.6798(2) 0.38719(10) 0.0248(6) Uani 1 1 d . . . . .
C23 C 0.65519(14) 0.5599(3) 0.37484(13) 0.0277(7) Uani 1 1 d . . . . .
C31 C 0.43985(14) 0.6838(3) 0.37991(13) 0.0259(7) Uani 1 1 d . . . . .
C12 C 0.36622(15) 0.2186(3) 0.33144(14) 0.0309(8) Uani 1 1 d . . . . .
C4 C 0.58429(16) 0.0879(3) 0.40351(14) 0.0326(8) Uani 1 1 d . . . . .
C32 C 0.41555(15) 0.6244(3) 0.41304(13) 0.0295(8) Uani 1 1 d . . . . .
C22 C 0.62167(15) 0.6897(3) 0.42112(14) 0.0320(8) Uani 1 1 d . . . . .
H22 H 0.659009 0.701848 0.435493 0.038 Uiso 1 1 calc R . . . .
C24 C 0.67553(16) 0.4735(3) 0.40493(15) 0.0340(8) Uani 1 1 d . . . . .
C20 C 0.52705(15) 0.7436(3) 0.42274(13) 0.0304(8) Uani 1 1 d . . . . .
H20 H 0.506689 0.788085 0.438583 0.036 Uiso 1 1 calc R . . . .
C5 C 0.61231(17) 0.0300(3) 0.37334(15) 0.0385(9) Uani 1 1 d . . . . .
C36 C 0.40781(15) 0.7468(3) 0.34093(13) 0.0307(8) Uani 1 1 d . . . . .
C35 C 0.35084(15) 0.7466(3) 0.33529(14) 0.0361(9) Uani 1 1 d . . . . .
H35 H 0.328828 0.787375 0.309534 0.043 Uiso 1 1 calc R . . . .
C17 C 0.35486(16) 0.3050(3) 0.35794(15) 0.0363(9) Uani 1 1 d . . . . .
C28 C 0.67840(16) 0.5934(3) 0.33419(15) 0.0351(9) Uani 1 1 d . . . . .
C13 C 0.33496(16) 0.1942(3) 0.28099(15) 0.0382(9) Uani 1 1 d . . . . .
C38 C 0.45122(16) 0.5633(3) 0.45660(14) 0.0361(9) Uani 1 1 d . . . . .
H38A H 0.474000 0.516891 0.442551 0.054 Uiso 1 1 calc GR . . . .
H38B H 0.428182 0.524725 0.474218 0.054 Uiso 1 1 calc GR . . . .
H38C H 0.474300 0.609268 0.480911 0.054 Uiso 1 1 calc GR . . . .
C21 C 0.58399(16) 0.7510(3) 0.43878(14) 0.0353(9) Uani 1 1 d . . . . .
H21 H 0.598332 0.801272 0.463427 0.042 Uiso 1 1 calc R . . . .
C3 C 0.50086(17) 0.0231(3) 0.41754(15) 0.0380(9) Uani 1 1 d . . . . .
H3 H 0.523903 -0.021957 0.440160 0.046 Uiso 1 1 calc R . . . .
C37 C 0.43446(16) 0.8146(3) 0.30773(14) 0.0356(9) Uani 1 1 d . . . . .
H37A H 0.455850 0.866951 0.329120 0.053 Uiso 1 1 calc GR . . . .
H37B H 0.406346 0.846249 0.280985 0.053 Uiso 1 1 calc GR . . . .
H37C H 0.458225 0.773835 0.291859 0.053 Uiso 1 1 calc GR . . . .
C33 C 0.35831(15) 0.6278(3) 0.40531(14) 0.0346(9) Uani 1 1 d . . . . .
H33 H 0.341472 0.588635 0.426718 0.042 Uiso 1 1 calc R . . . .
C9 C 0.61339(18) 0.1483(3) 0.44528(16) 0.0401(9) Uani 1 1 d . . . . .
C34 C 0.32601(16) 0.6875(4) 0.36690(15) 0.0389(9) Uani 1 1 d . . . . .
H34 H 0.287767 0.688162 0.362206 0.047 Uiso 1 1 calc R . . . .
C1 C 0.40415(17) 0.0780(3) 0.38515(16) 0.0413(10) Uani 1 1 d . . . . .
H1 H 0.367890 0.065224 0.387005 0.050 Uiso 1 1 calc R . . . .
C16 C 0.31209(18) 0.3699(4) 0.33302(18) 0.0472(11) Uani 1 1 d . . . . .
H16 H 0.304013 0.428373 0.350192 0.057 Uiso 1 1 calc R . . . .
C25 C 0.71875(18) 0.4195(4) 0.39260(18) 0.0471(11) Uani 1 1 d . . . . .
H25 H 0.732498 0.360861 0.411537 0.057 Uiso 1 1 calc R . . . .
C27 C 0.72162(18) 0.5370(4) 0.32381(17) 0.0493(11) Uani 1 1 d . . . . .
H27 H 0.737347 0.557444 0.296741 0.059 Uiso 1 1 calc R . . . .
C6 C 0.6699(2) 0.0359(4) 0.38485(19) 0.0551(13) Uani 1 1 d . . . . .
H6 H 0.689388 -0.001694 0.365027 0.066 Uiso 1 1 calc R . . . .
C2 C 0.44470(19) 0.0147(4) 0.41441(18) 0.0482(11) Uani 1 1 d . . . . .
H2 H 0.433272 -0.037639 0.433508 0.058 Uiso 1 1 calc R . . . .
C30 C 0.65198(18) 0.4432(4) 0.45000(17) 0.0491(11) Uani 1 1 d . . . . .
H30A H 0.657900 0.497755 0.475319 0.074 Uiso 1 1 calc GR . . . .
H30B H 0.669918 0.381759 0.465791 0.074 Uiso 1 1 calc GR . . . .
H30C H 0.613022 0.430750 0.437816 0.074 Uiso 1 1 calc GR . . . .
C11 C 0.5810(2) -0.0410(3) 0.33122(16) 0.0466(11) Uani 1 1 d . . . . .
H11A H 0.564367 -0.095333 0.346871 0.070 Uiso 1 1 calc GR . . . .
H11B H 0.606079 -0.069853 0.312422 0.070 Uiso 1 1 calc GR . . . .
H11C H 0.552707 -0.002817 0.307576 0.070 Uiso 1 1 calc GR . . . .
C19 C 0.34579(18) 0.0980(4) 0.25403(17) 0.0531(12) Uani 1 1 d . . . . .
H19A H 0.383031 0.098957 0.249723 0.080 Uiso 1 1 calc GR . . . .
H19B H 0.320426 0.093787 0.220393 0.080 Uiso 1 1 calc GR . . . .
H19C H 0.340879 0.039314 0.274635 0.080 Uiso 1 1 calc GR . . . .
C18 C 0.38851(19) 0.3294(4) 0.41194(17) 0.0531(12) Uani 1 1 d . . . . .
H18A H 0.391778 0.268831 0.433336 0.080 Uiso 1 1 calc GR . . . .
H18B H 0.370544 0.382836 0.426949 0.080 Uiso 1 1 calc GR . . . .
H18C H 0.424676 0.352151 0.410007 0.080 Uiso 1 1 calc GR . . . .
C10 C 0.5825(2) 0.2083(4) 0.47822(16) 0.0512(12) Uani 1 1 d . . . . .
H10A H 0.562520 0.263549 0.457919 0.077 Uiso 1 1 calc GR . . . .
H10B H 0.608307 0.236097 0.508070 0.077 Uiso 1 1 calc GR . . . .
H10C H 0.557006 0.163603 0.489657 0.077 Uiso 1 1 calc GR . . . .
C15 C 0.28172(19) 0.3486(4) 0.28340(19) 0.0553(13) Uani 1 1 d . . . . .
H15 H 0.253624 0.392956 0.266965 0.066 Uiso 1 1 calc R . . . .
C14 C 0.29294(18) 0.2618(4) 0.25818(17) 0.0538(12) Uani 1 1 d . . . . .
H14 H 0.271772 0.247733 0.224793 0.065 Uiso 1 1 calc R . . . .
C26 C 0.74167(19) 0.4522(4) 0.3523(2) 0.0567(13) Uani 1 1 d . . . . .
H26 H 0.770966 0.415769 0.344609 0.068 Uiso 1 1 calc R . . . .
C29 C 0.65741(19) 0.6883(4) 0.30352(18) 0.0520(12) Uani 1 1 d . . . . .
H29A H 0.618272 0.682201 0.289376 0.078 Uiso 1 1 calc GR . . . .
H29B H 0.675734 0.696121 0.275528 0.078 Uiso 1 1 calc GR . . . .
H29C H 0.664786 0.747382 0.325993 0.078 Uiso 1 1 calc GR . . . .
C8 C 0.6703(2) 0.1511(4) 0.4554(2) 0.0578(13) Uani 1 1 d . . . . .
H8 H 0.689954 0.190563 0.483076 0.069 Uiso 1 1 calc R . . . .
C7 C 0.6984(2) 0.0968(4) 0.4254(2) 0.0623(15) Uani 1 1 d . . . . .
H7 H 0.736753 0.100942 0.432262 0.075 Uiso 1 1 calc R . . . .
C39 C 0.8003(7) 0.5741(13) 0.4823(7) 0.055(5) Uani 0.258(7) 1 d D U . A -1
H39A H 0.821657 0.588228 0.457095 0.082 Uiso 0.258(7) 1 calc GR . . A -1
H39B H 0.772137 0.524551 0.468160 0.082 Uiso 0.258(7) 1 calc GR . . A -1
H39C H 0.824136 0.547207 0.513554 0.082 Uiso 0.258(7) 1 calc GR . . A -1
C40 C 0.7737(7) 0.6724(14) 0.4948(8) 0.039(4) Uani 0.258(7) 1 d D U . A -1
C45 C 0.7701(10) 0.7548(16) 0.4610(8) 0.042(4) Uani 0.258(7) 1 d D U . A -1
H45 H 0.783754 0.749555 0.431137 0.050 Uiso 0.258(7) 1 calc R . . A -1
C44 C 0.7458(14) 0.8450(18) 0.4720(10) 0.047(5) Uani 0.258(7) 1 d D U . A -1
H44 H 0.742473 0.900104 0.448942 0.057 Uiso 0.258(7) 1 calc R . . A -1
C43 C 0.7264(12) 0.8550(18) 0.5170(10) 0.042(5) Uani 0.258(7) 1 d D U . A -1
H43 H 0.712113 0.917474 0.524971 0.050 Uiso 0.258(7) 1 calc R . . A -1
C42 C 0.7285(11) 0.7713(18) 0.5497(9) 0.040(5) Uani 0.258(7) 1 d D U . A -1
H42 H 0.714217 0.776170 0.579199 0.048 Uiso 0.258(7) 1 calc R . . A -1
C41 C 0.7521(14) 0.6800(19) 0.5384(11) 0.042(5) Uani 0.258(7) 1 d D U . A -1
H41 H 0.753433 0.623418 0.560257 0.051 Uiso 0.258(7) 1 calc R . . A -1
C46 C 0.7056(8) 0.8427(17) 0.5632(7) 0.061(6) Uani 0.242(7) 1 d D U . A -2
H46A H 0.719847 0.911541 0.568852 0.092 Uiso 0.242(7) 1 calc GR . . A -2
H46B H 0.714800 0.805195 0.595482 0.092 Uiso 0.242(7) 1 calc GR . . A -2
H46C H 0.666171 0.845038 0.550483 0.092 Uiso 0.242(7) 1 calc GR . . A -2
C47 C 0.7305(6) 0.7908(14) 0.5242(7) 0.029(3) Uani 0.242(7) 1 d D U . A -2
C48 C 0.7390(10) 0.8437(18) 0.4817(8) 0.042(4) Uani 0.242(7) 1 d D U . A -2
H48 H 0.729991 0.913195 0.477474 0.050 Uiso 0.242(7) 1 calc R . . A -2
C49 C 0.7613(9) 0.7929(17) 0.4453(8) 0.045(4) Uani 0.242(7) 1 d D U . A -2
H49 H 0.766008 0.827733 0.415783 0.054 Uiso 0.242(7) 1 calc R . . A -2
C50 C 0.7765(10) 0.6910(18) 0.4524(9) 0.044(4) Uani 0.242(7) 1 d D U . A -2
H50 H 0.791696 0.657762 0.427812 0.053 Uiso 0.242(7) 1 calc R . . A -2
C51 C 0.7695(12) 0.6371(17) 0.4960(9) 0.040(5) Uani 0.242(7) 1 d D U . A -2
H51 H 0.780086 0.568532 0.501206 0.048 Uiso 0.242(7) 1 calc R . . A -2
C52 C 0.7463(13) 0.6889(16) 0.5313(10) 0.036(5) Uani 0.242(7) 1 d D U . A -2
H52 H 0.741204 0.654113 0.560660 0.043 Uiso 0.242(7) 1 calc R . . A -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As5 As4 2.4384(5) 2_655 ?
As5 As4 2.4384(5) . ?
As5 Fe2 2.5428(5) 2_655 ?
As5 Fe2 2.5427(5) . ?
As3 As4 2.4430(5) . ?
As3 As2 2.4379(5) . ?
As3 Fe2 2.5585(7) . ?
As3 Fe1 2.5544(7) . ?
As4 As2 2.4929(5) 2_655 ?
As1 As2 2.4397(5) . ?
As1 As2 2.4397(5) 2_655 ?
As1 Fe1 2.5421(5) . ?
As1 Fe1 2.5422(5) 2_655 ?
Fe2 N4 1.979(3) . ?
Fe2 N3 1.988(3) . ?
Fe1 N1 1.984(3) . ?
Fe1 N2 1.992(3) . ?
N4 C23 1.438(4) . ?
N4 C22 1.323(5) . ?
N1 C12 1.431(5) . ?
N1 C1 1.316(5) . ?
N2 C4 1.432(5) . ?
N2 C3 1.321(5) . ?
N3 C31 1.426(4) . ?
N3 C20 1.325(5) . ?
C23 C24 1.397(5) . ?
C23 C28 1.402(5) . ?
C31 C32 1.404(5) . ?
C31 C36 1.404(5) . ?
C12 C17 1.385(6) . ?
C12 C13 1.408(5) . ?
C4 C5 1.395(5) . ?
C4 C9 1.404(6) . ?
C32 C38 1.501(5) . ?
C32 C33 1.391(5) . ?
C22 H22 0.9300 . ?
C22 C21 1.392(5) . ?
C24 C25 1.386(6) . ?
C24 C30 1.496(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.383(5) . ?
C5 C6 1.395(6) . ?
C5 C11 1.509(6) . ?
C36 C35 1.390(5) . ?
C36 C37 1.502(5) . ?
C35 H35 0.9300 . ?
C35 C34 1.381(6) . ?
C17 C16 1.394(6) . ?
C17 C18 1.504(6) . ?
C28 C27 1.382(6) . ?
C28 C29 1.498(6) . ?
C13 C19 1.493(6) . ?
C13 C14 1.388(6) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C21 H21 0.9300 . ?
C3 H3 0.9300 . ?
C3 C2 1.385(6) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C33 H33 0.9300 . ?
C33 C34 1.373(6) . ?
C9 C10 1.506(6) . ?
C9 C8 1.378(6) . ?
C34 H34 0.9300 . ?
C1 H1 0.9300 . ?
C1 C2 1.385(6) . ?
C16 H16 0.9300 . ?
C16 C15 1.375(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.387(6) . ?
C27 H27 0.9300 . ?
C27 C26 1.359(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.382(8) . ?
C2 H2 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C15 H15 0.9300 . ?
C15 C14 1.371(7) . ?
C14 H14 0.9300 . ?
C26 H26 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C8 H8 0.9300 . ?
C8 C7 1.369(7) . ?
C7 H7 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C39 C40 1.510(17) . ?
C40 C45 1.383(15) . ?
C40 C41 1.381(16) . ?
C45 H45 0.9300 . ?
C45 C44 1.380(16) . ?
C44 H44 0.9300 . ?
C44 C43 1.387(16) . ?
C43 H43 0.9300 . ?
C43 C42 1.381(16) . ?
C42 H42 0.9300 . ?
C42 C41 1.388(16) . ?
C41 H41 0.9300 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C46 C47 1.480(16) . ?
C47 C48 1.373(16) . ?
C47 C52 1.381(16) . ?
C48 H48 0.9300 . ?
C48 C49 1.386(17) . ?
C49 H49 0.9300 . ?
C49 C50 1.377(17) . ?
C50 H50 0.9300 . ?
C50 C51 1.391(17) . ?
C51 H51 0.9300 . ?
C51 C52 1.380(17) . ?
C52 H52 0.9300 . ?

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
As4 As5 As4 100.45(3) 2_655 . ?
As4 As5 Fe2 102.288(18) . 2_655 ?
As4 As5 Fe2 79.265(16) 2_655 2_655 ?
As4 As5 Fe2 102.286(18) 2_655 . ?
As4 As5 Fe2 79.266(17) . . ?
Fe2 As5 Fe2 177.62(4) . 2_655 ?
As4 As3 Fe2 78.874(19) . . ?
As4 As3 Fe1 101.31(2) . . ?
As2 As3 As4 99.739(18) . . ?
As2 As3 Fe2 101.32(2) . . ?
As2 As3 Fe1 79.165(19) . . ?
Fe1 As3 Fe2 179.46(2) . . ?
As5 As4 As3 90.443(16) . . ?
As5 As4 As2 100.828(17) . 2_655 ?
As3 As4 As2 101.923(19) . 2_655 ?
As2 As1 As2 100.23(3) . 2_655 ?
As2 As1 Fe1 79.373(17) . . ?
As2 As1 Fe1 102.147(18) . 2_655 ?
As2 As1 Fe1 102.147(18) 2_655 . ?
As2 As1 Fe1 79.374(17) 2_655 2_655 ?
Fe1 As1 Fe1 177.67(4) . 2_655 ?
As3 As2 As4 102.172(19) . 2_655 ?
As3 As2 As1 90.421(16) . . ?
As1 As2 As4 100.968(18) . 2_655 ?
As5 Fe2 As3 85.57(2) . . ?
N4 Fe2 As5 123.21(8) . . ?
N4 Fe2 As3 117.04(9) . . ?
N4 Fe2 N3 93.54(12) . . ?
N3 Fe2 As5 117.36(8) . . ?
N3 Fe2 As3 123.28(9) . . ?
As1 Fe1 As3 85.56(2) . . ?
N1 Fe1 As3 117.64(10) . . ?
N1 Fe1 As1 121.19(9) . . ?
N1 Fe1 N2 92.73(13) . . ?
N2 Fe1 As3 124.61(9) . . ?
N2 Fe1 As1 118.35(9) . . ?
C23 N4 Fe2 119.2(2) . . ?
C22 N4 Fe2 124.4(2) . . ?
C22 N4 C23 116.4(3) . . ?
C12 N1 Fe1 116.2(2) . . ?
C1 N1 Fe1 124.9(3) . . ?
C1 N1 C12 118.8(3) . . ?
C4 N2 Fe1 118.7(2) . . ?
C3 N2 Fe1 124.1(3) . . ?
C3 N2 C4 117.1(3) . . ?
C31 N3 Fe2 120.6(2) . . ?
C20 N3 Fe2 123.6(2) . . ?
C20 N3 C31 115.7(3) . . ?
C24 C23 N4 119.2(3) . . ?
C24 C23 C28 121.6(3) . . ?
C28 C23 N4 119.2(3) . . ?
C32 C31 N3 118.3(3) . . ?
C36 C31 N3 120.3(3) . . ?
C36 C31 C32 121.4(3) . . ?
C17 C12 N1 119.4(3) . . ?
C17 C12 C13 121.7(4) . . ?
C13 C12 N1 118.9(4) . . ?
C5 C4 N2 120.4(4) . . ?
C5 C4 C9 120.9(4) . . ?
C9 C4 N2 118.7(3) . . ?
C31 C32 C38 120.1(3) . . ?
C33 C32 C31 118.0(3) . . ?
C33 C32 C38 121.9(3) . . ?
N4 C22 H22 117.0 . . ?
N4 C22 C21 126.1(3) . . ?
C21 C22 H22 117.0 . . ?
C23 C24 C30 120.3(4) . . ?
C25 C24 C23 118.0(4) . . ?
C25 C24 C30 121.7(4) . . ?
N3 C20 H20 116.6 . . ?
N3 C20 C21 126.8(3) . . ?
C21 C20 H20 116.6 . . ?
C4 C5 C6 118.3(4) . . ?
C4 C5 C11 120.5(4) . . ?
C6 C5 C11 121.1(4) . . ?
C31 C36 C37 121.0(3) . . ?
C35 C36 C31 117.7(4) . . ?
C35 C36 C37 121.2(3) . . ?
C36 C35 H35 119.1 . . ?
C34 C35 C36 121.8(4) . . ?
C34 C35 H35 119.1 . . ?
C12 C17 C16 118.5(4) . . ?
C12 C17 C18 120.9(4) . . ?
C16 C17 C18 120.6(4) . . ?
C23 C28 C29 121.0(4) . . ?
C27 C28 C23 117.9(4) . . ?
C27 C28 C29 121.2(4) . . ?
C12 C13 C19 121.1(4) . . ?
C14 C13 C12 117.2(4) . . ?
C14 C13 C19 121.7(4) . . ?
C32 C38 H38A 109.5 . . ?
C32 C38 H38B 109.5 . . ?
C32 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C22 C21 H21 117.3 . . ?
C20 C21 C22 125.5(3) . . ?
C20 C21 H21 117.3 . . ?
N2 C3 H3 116.7 . . ?
N2 C3 C2 126.7(4) . . ?
C2 C3 H3 116.7 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C32 C33 H33 119.1 . . ?
C34 C33 C32 121.7(4) . . ?
C34 C33 H33 119.1 . . ?
C4 C9 C10 120.1(4) . . ?
C8 C9 C4 118.8(4) . . ?
C8 C9 C10 121.1(4) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 C35 119.4(4) . . ?
C33 C34 H34 120.3 . . ?
N1 C1 H1 116.9 . . ?
N1 C1 C2 126.1(4) . . ?
C2 C1 H1 116.9 . . ?
C17 C16 H16 119.6 . . ?
C15 C16 C17 120.8(4) . . ?
C15 C16 H16 119.6 . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.5(4) . . ?
C26 C25 H25 119.7 . . ?
C28 C27 H27 119.3 . . ?
C26 C27 C28 121.5(4) . . ?
C26 C27 H27 119.3 . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.7(4) . . ?
C7 C6 H6 119.6 . . ?
C3 C2 C1 125.3(4) . . ?
C3 C2 H2 117.3 . . ?
C1 C2 H2 117.3 . . ?
C24 C30 H30A 109.5 . . ?
C24 C30 H30B 109.5 . . ?
C24 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C5 C11 H11A 109.5 . . ?
C5 C11 H11B 109.5 . . ?
C5 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C19 H19A 109.5 . . ?
C13 C19 H19B 109.5 . . ?
C13 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C15 H15 120.1 . . ?
C14 C15 C16 119.9(4) . . ?
C14 C15 H15 120.1 . . ?
C13 C14 H14 119.0 . . ?
C15 C14 C13 122.0(4) . . ?
C15 C14 H14 119.0 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.5(4) . . ?
C27 C26 H26 119.8 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C9 C8 H8 119.4 . . ?
C7 C8 C9 121.1(5) . . ?
C7 C8 H8 119.4 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.2(5) . . ?
C8 C7 H7 119.9 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
C45 C40 C39 118.6(15) . . ?
C41 C40 C39 121.3(15) . . ?
C41 C40 C45 120.1(13) . . ?
C40 C45 H45 120.5 . . ?
C44 C45 C40 119.1(13) . . ?
C44 C45 H45 120.5 . . ?
C45 C44 H44 119.4 . . ?
C45 C44 C43 121.2(15) . . ?
C43 C44 H44 119.4 . . ?
C44 C43 H43 120.3 . . ?
C42 C43 C44 119.4(14) . . ?
C42 C43 H43 120.3 . . ?
C43 C42 H42 120.2 . . ?
C43 C42 C41 119.5(14) . . ?
C41 C42 H42 120.2 . . ?
C40 C41 C42 120.6(14) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
C47 C46 H46C 109.5 . . ?
C48 C47 C46 120.6(16) . . ?
C48 C47 C52 119.7(13) . . ?
C52 C47 C46 119.7(15) . . ?
C47 C48 H48 120.3 . . ?
C47 C48 C49 119.5(14) . . ?
C49 C48 H48 120.3 . . ?
C48 C49 H49 119.8 . . ?
C50 C49 C48 120.4(15) . . ?
C50 C49 H49 119.8 . . ?
C49 C50 H50 119.6 . . ?
C49 C50 C51 120.8(15) . . ?
C51 C50 H50 119.6 . . ?
C50 C51 H51 121.1 . . ?
C52 C51 C50 117.8(15) . . ?
C52 C51 H51 121.1 . . ?
C47 C52 H52 119.1 . . ?
C51 C52 C47 121.8(15) . . ?
C51 C52 H52 119.1 . . ?

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
Fe2 N4 C23 C24 -90.9(4) . . . . ?
Fe2 N4 C23 C28 89.0(4) . . . . ?
Fe2 N4 C22 C21 1.0(6) . . . . ?
Fe2 N3 C31 C32 90.6(3) . . . . ?
Fe2 N3 C31 C36 -90.3(4) . . . . ?
Fe2 N3 C20 C21 0.8(6) . . . . ?
Fe1 N1 C12 C17 -87.4(4) . . . . ?
Fe1 N1 C12 C13 90.3(4) . . . . ?
Fe1 N1 C1 C2 2.6(6) . . . . ?
Fe1 N2 C4 C5 -89.6(4) . . . . ?
Fe1 N2 C4 C9 89.1(4) . . . . ?
Fe1 N2 C3 C2 1.0(6) . . . . ?
N4 C23 C24 C25 178.2(4) . . . . ?
N4 C23 C24 C30 -3.6(6) . . . . ?
N4 C23 C28 C27 -178.6(4) . . . . ?
N4 C23 C28 C29 2.2(6) . . . . ?
N4 C22 C21 C20 1.0(7) . . . . ?
N1 C12 C17 C16 176.1(3) . . . . ?
N1 C12 C17 C18 -2.7(6) . . . . ?
N1 C12 C13 C19 5.5(6) . . . . ?
N1 C12 C13 C14 -176.1(4) . . . . ?
N1 C1 C2 C3 1.4(8) . . . . ?
N2 C4 C5 C6 176.9(4) . . . . ?
N2 C4 C5 C11 -6.1(6) . . . . ?
N2 C4 C9 C10 2.8(6) . . . . ?
N2 C4 C9 C8 -177.4(4) . . . . ?
N2 C3 C2 C1 -3.5(8) . . . . ?
N3 C31 C32 C38 3.2(5) . . . . ?
N3 C31 C32 C33 -179.3(3) . . . . ?
N3 C31 C36 C35 179.3(3) . . . . ?
N3 C31 C36 C37 -2.7(5) . . . . ?
N3 C20 C21 C22 -2.0(7) . . . . ?
C23 N4 C22 C21 -178.0(4) . . . . ?
C23 C24 C25 C26 1.4(7) . . . . ?
C23 C28 C27 C26 -0.7(7) . . . . ?
C31 N3 C20 C21 176.6(4) . . . . ?
C31 C32 C33 C34 -0.5(6) . . . . ?
C31 C36 C35 C34 0.5(6) . . . . ?
C12 N1 C1 C2 -173.9(4) . . . . ?
C12 C17 C16 C15 0.3(6) . . . . ?
C12 C13 C14 C15 -0.4(7) . . . . ?
C4 N2 C3 C2 176.2(4) . . . . ?
C4 C5 C6 C7 0.5(7) . . . . ?
C4 C9 C8 C7 0.4(7) . . . . ?
C32 C31 C36 C35 -1.6(5) . . . . ?
C32 C31 C36 C37 176.4(3) . . . . ?
C32 C33 C34 C35 -0.6(6) . . . . ?
C22 N4 C23 C24 88.1(4) . . . . ?
C22 N4 C23 C28 -91.9(4) . . . . ?
C24 C23 C28 C27 1.4(6) . . . . ?
C24 C23 C28 C29 -177.8(4) . . . . ?
C24 C25 C26 C27 -0.8(8) . . . . ?
C20 N3 C31 C32 -85.4(4) . . . . ?
C20 N3 C31 C36 93.7(4) . . . . ?
C5 C4 C9 C10 -178.6(4) . . . . ?
C5 C4 C9 C8 1.3(6) . . . . ?
C5 C6 C7 C8 1.1(8) . . . . ?
C36 C31 C32 C38 -175.9(3) . . . . ?
C36 C31 C32 C33 1.6(5) . . . . ?
C36 C35 C34 C33 0.6(6) . . . . ?
C17 C12 C13 C19 -176.8(4) . . . . ?
C17 C12 C13 C14 1.6(6) . . . . ?
C17 C16 C15 C14 0.9(7) . . . . ?
C28 C23 C24 C25 -1.8(6) . . . . ?
C28 C23 C24 C30 176.5(4) . . . . ?
C28 C27 C26 C25 0.4(8) . . . . ?
C13 C12 C17 C16 -1.6(6) . . . . ?
C13 C12 C17 C18 179.6(4) . . . . ?
C38 C32 C33 C34 177.0(4) . . . . ?
C3 N2 C4 C5 95.0(4) . . . . ?
C3 N2 C4 C9 -86.3(5) . . . . ?
C37 C36 C35 C34 -177.5(4) . . . . ?
C9 C4 C5 C6 -1.7(6) . . . . ?
C9 C4 C5 C11 175.3(4) . . . . ?
C9 C8 C7 C6 -1.5(8) . . . . ?
C1 N1 C12 C17 89.4(5) . . . . ?
C1 N1 C12 C13 -92.9(4) . . . . ?
C16 C15 C14 C13 -0.8(7) . . . . ?
C30 C24 C25 C26 -176.8(4) . . . . ?
C11 C5 C6 C7 -176.4(4) . . . . ?
C19 C13 C14 C15 178.0(4) . . . . ?
C18 C17 C16 C15 179.1(4) . . . . ?
C10 C9 C8 C7 -179.8(4) . . . . ?
C29 C28 C27 C26 178.5(5) . . . . ?
C39 C40 C45 C44 -180.0(18) . . . . ?
C39 C40 C41 C42 179(2) . . . . ?
C40 C45 C44 C43 2(4) . . . . ?
C45 C40 C41 C42 -2(4) . . . . ?
C45 C44 C43 C42 -4(4) . . . . ?
C44 C43 C42 C41 3(4) . . . . ?
C43 C42 C41 C40 0(4) . . . . ?
C41 C40 C45 C44 2(2) . . . . ?
C46 C47 C48 C49 -178.7(17) . . . . ?
C46 C47 C52 C51 180(2) . . . . ?
C47 C48 C49 C50 -2(3) . . . . ?
C48 C47 C52 C51 -2(4) . . . . ?
C48 C49 C50 C51 0(4) . . . . ?
C49 C50 C51 C52 1(4) . . . . ?
C50 C51 C52 C47 0(4) . . . . ?
C52 C47 C48 C49 3(3) . . . . ?

_shelx_SHELXL_version_number     2016/6

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.499
_oxdiff_exptl_absorpt_empirical_full_min 0.813
####################################################################### 
# 
# 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_fs284wh2_mp_abs
_database_code_depnum_ccdc_archive 'CCDC 2019412'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2020-07-27 deposited with the CCDC.	2020-09-28 downloaded from the CCDC.
;
_audit_creation_date             2016-12-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H82 As3.78 Fe2 N4'
_chemical_formula_sum            'C58 H82 As3.78 Fe2 N4'
_chemical_formula_weight         1229.79
_chemical_melting_point          ?
_chemical_oxdiff_formula         C58H82N4Fe2As3.76
_chemical_oxdiff_usercomment     'black block'
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'
As As -0.9300 1.0051 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.2884(2)
_cell_length_b                   13.60190(10)
_cell_length_c                   15.3559(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.8790(10)
_cell_angle_gamma                90
_cell_volume                     2897.28(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    30741
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      74.4830
_cell_measurement_theta_min      3.1970
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.698
_exptl_absorpt_correction_T_max  0.418
_exptl_absorpt_correction_T_min  0.260
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark black'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1403.680
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 5 -7 0.1083
-7 0 8 0.1260
-5 5 -5 0.1055
6 -6 0 0.0990
5 5 4 0.0885
-3 -3 9 0.1663
7 6 1 0.1072
7 6 -1 0.1214
-2 -6 -6 0.1234
2 -2 -10 0.1495
-6 2 9 0.1383
-4 7 4 0.1647
1 8 -5 0.1316
6 0 -9 0.1761
-4 -6 7 0.1826
0 -2 -9 0.1280
8 4 -4 0.1565
9 2 -4 0.1585
7 -4 2 0.1245
0 -6 -7 0.1332
9 -2 -2 0.1436
9 0 -5 0.1628
7 -6 -1 0.1050
1 -7 6 0.1518
5 -8 -2 0.1069
1 -8 4 0.1530
-5 -5 -5 0.1065
1 1 -10 0.1375
-4 -4 -7 0.1049
-2 -2 -9 0.1119
-6 -7 0 0.1498
-8 -1 7 0.1355
6 -5 -6 0.1466
-5 6 -3 0.1227

_exptl_crystal_recrystallization_method 'from saturated Et2O solution'
_exptl_crystal_size_max          0.338
_exptl_crystal_size_mid          0.253
_exptl_crystal_size_min          0.205
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.9998 5.0001 -7.0005 0.5793 0.2218 0.7658
-7.0001 0.0001 8.0002 0.3763 0.3804 -0.8329
-4.9998 5.0001 -5.0005 0.8081 0.3240 0.5253
5.9999 -6.0001 0.0003 -0.6859 -0.6443 -0.1414
5.0000 5.0002 4.0001 -0.6958 0.6503 0.0503
-3.0002 -3.0000 9.0004 -0.1218 0.0951 -0.9592
7.0000 6.0002 1.0000 -0.7630 0.6129 0.3959
7.0001 6.0001 -1.0000 -0.6684 0.5278 0.5589
-2.0000 -6.0002 -6.0001 0.4604 -0.8542 0.1408
2.0002 -2.0001 -10.0003 0.2444 -0.6405 0.7678
-6.0001 2.0001 9.0002 0.2342 0.6206 -0.7897
-3.9999 7.0002 3.9999 0.2876 0.9049 -0.0835
1.0002 8.0001 -5.0004 0.1808 0.5950 0.8286
6.0001 -0.0001 -9.0002 -0.2212 -0.4173 0.8885
-4.0002 -6.0001 7.0004 0.0611 -0.2894 -0.9703
0.0001 -2.0001 -9.0003 0.4127 -0.5865 0.6346
8.0001 4.0001 -4.0001 -0.6473 0.1910 0.7304
9.0001 2.0000 -4.0000 -0.7681 -0.0181 0.6574
6.9998 -4.0001 2.0004 -0.8754 -0.3614 -0.1797
0.0000 -6.0002 -7.0001 0.2921 -0.9082 0.2740
8.9999 -2.0001 -1.9998 -0.8888 -0.3397 0.2968
9.0000 -0.0000 -5.0000 -0.7338 -0.2640 0.6401
6.9999 -6.0002 -0.9997 -0.7465 -0.6925 -0.0340
0.9997 -7.0001 6.0005 -0.4372 -0.4621 -0.8089
4.9999 -8.0002 -1.9997 -0.4965 -0.9271 -0.1030
0.9998 -8.0002 4.0004 -0.3491 -0.6489 -0.6954
-5.0000 -5.0002 -5.0002 0.7431 -0.6929 0.0312
1.0002 0.9999 -10.0004 0.3717 -0.3297 0.8902
-3.9999 -4.0002 -7.0003 0.7364 -0.6821 0.2694
-1.9998 -2.0001 -9.0004 0.6283 -0.5752 0.5829
-6.0001 -7.0002 0.0000 0.6014 -0.6778 -0.5009
-8.0001 -1.0000 7.0001 0.5249 0.2418 -0.8266
6.0000 -5.0002 -5.9999 -0.3956 -0.7980 0.3970
-4.9998 6.0001 -3.0004 0.7200 0.5109 0.4117

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0123
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            53667
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.815
_diffrn_reflns_theta_min         3.797
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.3636
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9892
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     22.00  85.00   1.00    2.00    --   44.81  38.00   0.00   63
  2  ω     92.00 138.00   1.00    2.00    --   72.00  77.00 -28.55   46
  3  ω    110.00 160.00   1.00   10.00    --   92.00  72.00 -32.51   50
  4  ω    142.00 175.00   1.00   10.00    --  104.50  77.00 -30.00   33
  5  ω    144.00 170.00   1.00   10.00    --  104.50  77.00-150.00   26
  6  ω    113.00 172.00   1.00   10.00    --  104.50  77.00  30.00   59
  7  ω    114.00 140.00   1.00    2.00    --   72.00  67.00 143.70   26
  8  ω    107.00 175.00   1.00   10.00    --  104.50  77.00  60.00   68
  9  ω     76.00 167.00   1.00   10.00    --  104.50  84.00 -90.04   91
 10  ω     75.00 161.00   1.00   10.00    --  104.50  77.00 -60.00   86
 11  ω     77.00 113.00   1.00   10.00    --  104.50  69.00  58.22   36
 12  ω     75.00 100.00   1.00   10.00    --  104.50  77.00  60.00   25
 13  ω     74.00 176.00   1.00   10.00    --  104.50  77.00  90.00  102
 14  ω     74.00 162.00   1.00   10.00    --  104.50  77.00-120.00   88
 15  ω     74.00 140.00   1.00   10.00    --  104.50  77.00-150.00   66
 16  ω     74.00 174.00   1.00   10.00    --  104.50  77.00-180.00  100
 17  ω     75.00 149.00   1.00   10.00    --  104.50  77.00   0.00   74
 18  ω     74.00 174.00   1.00   10.00    --  104.50  77.00 150.00  100
 19  ω     75.00 122.00   1.00   10.00    --  104.50  77.00 -30.00   47
 20  ω     74.00 100.00   1.00   10.00    --  104.50  77.00  30.00   26
 21  ω     63.00  89.00   1.00   10.00    --   92.00  72.00 -32.51   26
 22  ω     74.00  99.00   1.00   10.00    --  104.50  77.00 -90.00   25
 23  ω     56.00  82.00   1.00   10.00    --   84.00  69.00-147.41   26
 24  ω     44.00  71.00   1.00    2.00    --   72.00  77.00 -96.71   27
 25  ω     49.00  75.00   1.00   10.00    --   76.00  69.00 -72.38   26
 26  ω     42.00  69.00   1.00    2.00    --   72.00  77.00 -28.55   27
 27  ω     48.00  77.00   1.00   10.00    --   76.00  74.00   3.84   29
 28  ω     54.00 108.00   1.00    2.00    --   44.81  64.00  57.99   54
 29  ω     50.00  76.00   1.00   10.00    --   80.00  75.00 178.24   26
 30  ω     45.00  71.00   1.00    2.00    --   72.00  67.00 143.70   26
 31  ω     38.00  64.00   1.00    2.00    --   68.00  77.00 117.72   26
 32  ω     42.00  68.00   1.00    2.00    --   72.00  77.00  63.60   26
 33  ω     47.00  73.00   1.00   10.00    --   76.00  74.00  39.26   26
 34  ω     35.00  60.00   1.00    2.00    --   64.00  76.00  93.63   25
 35  ω     27.00  54.00   1.00    2.00    --   56.00  75.00  27.23   27
 36  ω     19.00  45.00   1.00    2.00    --   44.81  64.00  57.99   26
 37  ω     20.00  45.00   1.00    2.00    --   52.00  81.00  69.00   25
 38  ω      6.00  31.00   1.00    2.00    --   40.00  90.00   9.64   25
 39  ω     35.00  60.00   1.00    2.00    --   64.00  75.00 -31.18   25
 40  ω     38.00  64.00   1.00    2.00    --   68.00  75.00 -99.95   26
 41  ω     34.00  61.00   1.00    2.00    --   64.00  77.00-133.33   27
 42  ω     23.00 100.00   1.00    2.00    --   44.81  38.00-120.00   77
 43  ω     21.00  46.00   1.00    2.00    --   52.00  79.00-118.30   25
 44  ω     20.00  45.00   1.00    2.00    --   52.00  81.00 -59.24   25
 45  ω     17.00  92.00   1.00    2.00    --   44.81  19.00-180.00   75
 46  ω     41.00 126.00   1.00   10.00    --  104.50 -77.00 -30.00   85
 47  ω     95.00 121.00   1.00   10.00    --  104.50-125.00  60.00   26
 48  ω     49.00 102.00   1.00   10.00    --  104.50 -94.00 -90.00   53
 49  ω     41.00 131.00   1.00    2.00    --   44.81-178.00  30.00   90
 50  ω     40.00 107.00   1.00   10.00    --  104.50 -94.00 120.00   67
 51  ω     27.00  53.00   1.00    2.00    --   56.00  75.00 178.69   26
 52  ω     39.00  64.00   1.00    2.00    --   68.00  76.00 177.96   25
 53  ω     74.00 150.00   1.00   10.00    --  104.50  77.00 120.00   76
 54  ω     31.00  64.00   1.00   10.00    --  104.50 -94.00-120.00   33
 55  ω     39.00 108.00   1.00   10.00    --  104.50 -94.00-180.00   69
 56  ω    -25.00  69.00   1.00    2.00    --   44.81 -57.00  60.00   94
 57  ω      7.00  23.00   1.00    2.00    --   40.00  86.00 165.74   16
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV1000, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1078169000
_diffrn_orient_matrix_UB_12      0.0065077000
_diffrn_orient_matrix_UB_13      -0.0473033000
_diffrn_orient_matrix_UB_21      -0.0056846000
_diffrn_orient_matrix_UB_22      0.1016922000
_diffrn_orient_matrix_UB_23      0.0425705000
_diffrn_orient_matrix_UB_31      0.0258497000
_diffrn_orient_matrix_UB_32      0.0494030000
_diffrn_orient_matrix_UB_33      -0.0814876000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'gradient vaccum rotating-anode X-ray tube'
_diffrn_source_type              'GV1000 (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5807
_reflns_number_total             5889
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.796
_refine_diff_density_min         -0.922
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         5889
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0352
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0503P)²+2.5878P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.0933
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C28A) \\sim Ueq, Uanis(C25) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(As4) \\sim Ueq, Uanis(As5) \\sim Ueq, Uanis(As3) \\sim Ueq: with sigma of
0.002 and sigma for terminal atoms of 0.002
3. Others
 Sof(As3)=Sof(As5)=Sof(As4)=0.5*(1-FVAR(2))
 Sof(As2)=Sof(As1)=FVAR(1)
 Fixed Sof: H27(0.581) H27A(0.419) H24(0.421) H24A(0.579) C25(0.421)
 H25A(0.421) H25B(0.421) H25C(0.421) C28(0.581) H28A(0.581) H28B(0.581)
 H28C(0.581) C28A(0.419) H28D(0.419) H28E(0.419) H28F(0.419) C25A(0.579)
 H25D(0.579) H25E(0.579) H25F(0.579)
4.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C27(H27), C27(H27A), C24(H24), C24(H24A)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C10(H10), C8(H8), C9(H9), C20(H20), C22(H22), C21(H21)
4.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C14(H14A,H14B,H14C), C13(H13A,H13B,H13C), C1(H1A,H1B,H1C),
 C17(H17A,H17B,H17C), C26(H26A,H26B,H26C), C29(H29A,H29B,H29C), C16(H16A,H16B,
 H16C), C25(H25A,H25B,H25C), C28(H28A,H28B,H28C), C28A(H28D,H28E,H28F),
 C25A(H25D,H25E,H25F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
As2 As 0.55380(5) 0.39486(5) 0.55127(4) 0.04090(17) Uani 0.775(2) 1 d . . P A 1
Fe1 Fe 0.56571(2) 0.57843(2) 0.60665(2) 0.02396(10) Uani 1 1 d . . . . .
As1 As 0.59475(3) 0.52116(4) 0.45576(3) 0.0408(2) Uani 0.775(2) 1 d . . P A 1
N1 N 0.68936(12) 0.65812(13) 0.64179(12) 0.0272(3) Uani 1 1 d . . . . .
N2 N 0.52901(12) 0.60675(13) 0.72350(12) 0.0276(4) Uani 1 1 d . . . . .
C18 C 0.73647(15) 0.68664(15) 0.57228(14) 0.0281(4) Uani 1 1 d . . . . .
C4 C 0.59088(16) 0.64225(17) 0.79620(14) 0.0319(4) Uani 1 1 d . . . . .
C6 C 0.43027(15) 0.59200(17) 0.72794(14) 0.0292(4) Uani 1 1 d . . . . .
C7 C 0.40227(16) 0.50507(18) 0.76412(15) 0.0338(5) Uani 1 1 d . . . . .
C11 C 0.36247(16) 0.66499(17) 0.69062(15) 0.0325(5) Uani 1 1 d . . . . .
C23 C 0.70624(17) 0.77361(17) 0.52416(16) 0.0371(5) Uani 1 1 d . . . . .
C19 C 0.80747(16) 0.62631(18) 0.55092(17) 0.0367(5) Uani 1 1 d . . . . .
C12 C 0.39178(18) 0.75540(18) 0.64580(17) 0.0385(5) Uani 1 1 d . . . . .
H12 H 0.446639 0.735536 0.619638 0.046 Uiso 1 1 calc R . . . .
C2 C 0.72765(16) 0.68717(18) 0.72541(15) 0.0349(5) Uani 1 1 d . . . . .
C3 C 0.68416(16) 0.6738(2) 0.79690(15) 0.0379(5) Uani 1 1 d . . . . .
H3 H 0.723852 0.688317 0.854510 0.045 Uiso 1 1 calc R . . . .
C10 C 0.26693(17) 0.6504(2) 0.69491(18) 0.0426(6) Uani 1 1 d . . . . .
H10 H 0.219878 0.698548 0.670088 0.051 Uiso 1 1 calc R . . . .
C8 C 0.30568(18) 0.4956(2) 0.76737(17) 0.0423(6) Uani 1 1 d . . . . .
H8 H 0.285459 0.438130 0.792889 0.051 Uiso 1 1 calc R . . . .
C15 C 0.47020(18) 0.4192(2) 0.79552(19) 0.0443(6) Uani 1 1 d . . . . .
H15 H 0.534433 0.435638 0.784118 0.053 Uiso 1 1 calc R . . . .
C5 C 0.56126(19) 0.6554(2) 0.88383(16) 0.0482(7) Uani 1 1 d . . . . .
H5A H 0.518195 0.712227 0.879228 0.072 Uiso 1 1 calc GR . . . .
H5B H 0.618759 0.666238 0.932488 0.072 Uiso 1 1 calc GR . . . .
H5C H 0.527683 0.596220 0.896472 0.072 Uiso 1 1 calc GR . . . .
C9 C 0.23946(18) 0.5679(2) 0.73433(19) 0.0473(6) Uani 1 1 d . . . . .
H9 H 0.174598 0.560936 0.738719 0.057 Uiso 1 1 calc R . . . .
C14 C 0.3121(2) 0.7943(2) 0.56858(19) 0.0509(6) Uani 1 1 d . . . . .
H14A H 0.287756 0.740613 0.526662 0.076 Uiso 1 1 calc GR . . . .
H14B H 0.338054 0.846496 0.537185 0.076 Uiso 1 1 calc GR . . . .
H14C H 0.259413 0.820594 0.592353 0.076 Uiso 1 1 calc GR . . . .
C20 C 0.84622(19) 0.6548(2) 0.47932(19) 0.0504(7) Uani 1 1 d . . . . .
H20 H 0.894414 0.615105 0.463686 0.060 Uiso 1 1 calc R . . . .
C22 C 0.7478(2) 0.7976(2) 0.45357(19) 0.0519(7) Uani 1 1 d . . . . .
H22 H 0.728220 0.856079 0.420308 0.062 Uiso 1 1 calc R . . . .
C27 C 0.8449(2) 0.5352(2) 0.6037(2) 0.0547(7) Uani 1 1 d . . . . .
H27 H 0.810466 0.524018 0.652322 0.066 Uiso 0.581 1 calc R . P B 1
H27A H 0.792246 0.521453 0.634679 0.066 Uiso 0.419 1 calc R . P C 2
C24 C 0.6319(2) 0.8416(2) 0.5482(2) 0.0546(7) Uani 1 1 d . . . . .
H24 H 0.604652 0.812551 0.596561 0.066 Uiso 0.421 1 calc R . P D 1
H24A H 0.599397 0.801214 0.586665 0.066 Uiso 0.579 1 calc R . P E 2
C13 C 0.4286(2) 0.8377(2) 0.7127(2) 0.0582(8) Uani 1 1 d . . . . .
H13A H 0.378802 0.854984 0.744127 0.087 Uiso 1 1 calc GR . . . .
H13B H 0.444068 0.895489 0.680605 0.087 Uiso 1 1 calc GR . . . .
H13C H 0.486711 0.815614 0.756239 0.087 Uiso 1 1 calc GR . . . .
C1 C 0.8224(2) 0.7419(3) 0.7480(2) 0.0606(9) Uani 1 1 d . . . . .
H1A H 0.870995 0.702061 0.788842 0.091 Uiso 1 1 calc GR . . . .
H1B H 0.814132 0.804429 0.776939 0.091 Uiso 1 1 calc GR . . . .
H1C H 0.843464 0.754651 0.692850 0.091 Uiso 1 1 calc GR . . . .
C21 C 0.8162(2) 0.7388(3) 0.43113(19) 0.0578(8) Uani 1 1 d . . . . .
H21 H 0.842808 0.756140 0.382203 0.069 Uiso 1 1 calc R . . . .
C17 C 0.4331(2) 0.3253(2) 0.7442(2) 0.0584(8) Uani 1 1 d . . . . .
H17A H 0.371069 0.306975 0.756120 0.088 Uiso 1 1 calc GR . . . .
H17B H 0.479703 0.272133 0.763665 0.088 Uiso 1 1 calc GR . . . .
H17C H 0.424816 0.336611 0.679715 0.088 Uiso 1 1 calc GR . . . .
C26 C 0.5522(3) 0.8700(3) 0.4671(3) 0.0767(11) Uani 1 1 d . . . . .
H26A H 0.580085 0.905446 0.423770 0.115 Uiso 1 1 calc GR . . . .
H26B H 0.505381 0.912270 0.486284 0.115 Uiso 1 1 calc GR . . . .
H26C H 0.519800 0.810467 0.438907 0.115 Uiso 1 1 calc GR . . . .
C29 C 0.8422(3) 0.4439(3) 0.5478(4) 0.0870(14) Uani 1 1 d . . . . .
H29A H 0.777221 0.435140 0.509498 0.131 Uiso 1 1 calc GR . . . .
H29B H 0.859205 0.386712 0.587264 0.131 Uiso 1 1 calc GR . . . .
H29C H 0.888466 0.450327 0.510205 0.131 Uiso 1 1 calc GR . . . .
C16 C 0.4841(3) 0.3975(3) 0.8958(3) 0.0869(13) Uani 1 1 d . . . . .
H16A H 0.507597 0.456748 0.930567 0.130 Uiso 1 1 calc GR . . . .
H16B H 0.531173 0.344392 0.913408 0.130 Uiso 1 1 calc GR . . . .
H16C H 0.422389 0.377550 0.907620 0.130 Uiso 1 1 calc GR . . . .
C25 C 0.6927(16) 0.9420(15) 0.5828(17) 0.078(5) Uani 0.421 1 d . U P F 1
H25A H 0.745317 0.926797 0.634990 0.116 Uiso 0.421 1 calc GR . P F 1
H25B H 0.649759 0.990778 0.599582 0.116 Uiso 0.421 1 calc GR . P F 1
H25C H 0.719537 0.968381 0.534568 0.116 Uiso 0.421 1 calc GR . P F 1
C28 C 0.9598(5) 0.5496(7) 0.6459(6) 0.0621(19) Uani 0.581 1 d . . P G 1
H28A H 0.993315 0.553385 0.597308 0.093 Uiso 0.581 1 calc GR . P G 1
H28B H 0.984688 0.493675 0.684842 0.093 Uiso 0.581 1 calc GR . P G 1
H28C H 0.970684 0.610458 0.681068 0.093 Uiso 0.581 1 calc GR . P G 1
C28A C 0.9258(10) 0.5487(10) 0.6783(10) 0.098(5) Uani 0.419 1 d . U P G 2
H28D H 0.909675 0.597225 0.719497 0.147 Uiso 0.419 1 calc GR . P G 2
H28E H 0.981143 0.572012 0.656744 0.147 Uiso 0.419 1 calc GR . P G 2
H28F H 0.942091 0.485955 0.709720 0.147 Uiso 0.419 1 calc GR . P G 2
C25A C 0.6693(11) 0.9273(13) 0.6025(11) 0.079(4) Uani 0.579 1 d . . P F 2
H25D H 0.710716 0.905736 0.659755 0.118 Uiso 0.579 1 calc GR . P F 2
H25E H 0.615511 0.965955 0.613612 0.118 Uiso 0.579 1 calc GR . P F 2
H25F H 0.706942 0.967876 0.570483 0.118 Uiso 0.579 1 calc GR . P F 2
As3 As 0.5425(3) 0.5664(2) 0.44025(17) 0.0435(9) Uani 0.1124(12) 1 d . U P A -1
As5 As 0.5945(2) 0.4740(4) 0.4872(3) 0.0571(10) Uani 0.1124(12) 1 d . U P A -1
As4 As 0.5788(4) 0.4118(4) 0.5335(3) 0.0458(12) Uani 0.1124(12) 1 d . U P A -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
As2 Fe1 2.6301(7) . ?
As2 Fe1 2.6347(6) 3_666 ?
As2 As1 2.3898(8) 3_666 ?
As2 As1 2.4200(10) . ?
As2 As3 2.871(3) . ?
As2 As5 1.655(6) . ?
As2 As4 0.549(5) . ?
Fe1 As1 2.6374(5) 3_666 ?
Fe1 As1 2.5707(5) . ?
Fe1 N1 2.0323(17) . ?
Fe1 N2 2.0235(17) . ?
Fe1 As3 2.501(3) 3_666 ?
Fe1 As3 2.502(3) . ?
Fe1 As5 2.432(3) . ?
Fe1 As4 2.556(5) . ?
As1 As3 0.952(4) . ?
As1 As5 0.804(6) . ?
As1 As4 1.954(6) . ?
N1 C18 1.445(3) . ?
N1 C2 1.329(3) . ?
N2 C4 1.337(3) . ?
N2 C6 1.443(3) . ?
C18 C23 1.407(3) . ?
C18 C19 1.404(3) . ?
C4 C3 1.398(3) . ?
C4 C5 1.515(3) . ?
C6 C7 1.405(3) . ?
C6 C11 1.409(3) . ?
C7 C8 1.399(3) . ?
C7 C15 1.521(3) . ?
C11 C12 1.516(3) . ?
C11 C10 1.397(3) . ?
C23 C22 1.394(4) . ?
C23 C24 1.519(4) . ?
C19 C20 1.399(4) . ?
C19 C27 1.507(4) . ?
C12 H12 1.0000 . ?
C12 C14 1.528(4) . ?
C12 C13 1.525(4) . ?
C2 C3 1.397(3) . ?
C2 C1 1.510(3) . ?
C3 H3 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.376(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.375(4) . ?
C15 H15 1.0000 . ?
C15 C17 1.527(4) . ?
C15 C16 1.534(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C9 H9 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C21 1.373(5) . ?
C22 H22 0.9500 . ?
C22 C21 1.369(5) . ?
C27 H27 1.0000 . ?
C27 H27A 1.0000 . ?
C27 C29 1.504(5) . ?
C27 C28 1.626(8) . ?
C27 C28A 1.431(14) . ?
C24 H24 1.0000 . ?
C24 H24A 1.0000 . ?
C24 C26 1.522(5) . ?
C24 C25 1.64(2) . ?
C24 C25A 1.458(17) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C21 H21 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
As3 As4 2.526(5) . ?

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
Fe1 As2 Fe1 98.29(2) . 3_666 ?
Fe1 As2 As3 53.82(6) 3_666 . ?
Fe1 As2 As3 53.89(6) . . ?
As1 As2 Fe1 61.03(2) . . ?
As1 As2 Fe1 63.177(19) 3_666 . ?
As1 As2 Fe1 61.317(18) 3_666 3_666 ?
As1 As2 Fe1 62.734(19) . 3_666 ?
As1 As2 As1 88.54(2) 3_666 . ?
As1 As2 As3 70.24(8) 3_666 . ?
As1 As2 As3 18.31(8) . . ?
As5 As2 Fe1 64.54(12) . . ?
As5 As2 Fe1 66.77(13) . 3_666 ?
As5 As2 As1 7.03(13) . . ?
As5 As2 As1 95.57(12) . 3_666 ?
As5 As2 As3 25.35(14) . . ?
As4 As2 Fe1 76.2(6) . . ?
As4 As2 Fe1 80.8(5) . 3_666 ?
As4 As2 As1 28.4(6) . . ?
As4 As2 As1 116.9(6) . 3_666 ?
As4 As2 As3 46.8(6) . . ?
As4 As2 As5 21.4(6) . . ?
As2 Fe1 As2 81.71(2) . 3_666 ?
As2 Fe1 As1 53.96(2) . 3_666 ?
As2 Fe1 As1 54.65(2) 3_666 3_666 ?
As1 Fe1 As2 55.45(2) . . ?
As1 Fe1 As2 54.64(2) . 3_666 ?
As1 Fe1 As1 80.272(16) . 3_666 ?
N1 Fe1 As2 120.07(5) . 3_666 ?
N1 Fe1 As2 125.23(5) . . ?
N1 Fe1 As1 174.28(5) . 3_666 ?
N1 Fe1 As1 94.76(5) . . ?
N1 Fe1 As3 159.15(11) . 3_666 ?
N1 Fe1 As3 101.54(9) . . ?
N1 Fe1 As5 102.62(11) . . ?
N1 Fe1 As4 116.04(14) . . ?
N2 Fe1 As2 117.19(6) . . ?
N2 Fe1 As2 122.77(5) . 3_666 ?
N2 Fe1 As1 171.53(5) . . ?
N2 Fe1 As1 91.85(5) . 3_666 ?
N2 Fe1 N1 93.26(7) . . ?
N2 Fe1 As3 97.56(9) . 3_666 ?
N2 Fe1 As3 156.79(11) . . ?
N2 Fe1 As5 155.05(16) . . ?
N2 Fe1 As4 128.33(14) . . ?
As3 Fe1 As2 67.98(6) . . ?
As3 Fe1 As2 67.92(7) 3_666 3_666 ?
As3 Fe1 As2 34.02(10) . 3_666 ?
As3 Fe1 As2 34.06(9) 3_666 . ?
As3 Fe1 As1 21.59(9) . . ?
As3 Fe1 As1 73.98(7) 3_666 . ?
As3 Fe1 As1 21.15(9) 3_666 3_666 ?
As3 Fe1 As1 72.81(7) . 3_666 ?
As3 Fe1 As3 74.50(10) 3_666 . ?
As3 Fe1 As4 43.98(14) 3_666 . ?
As3 Fe1 As4 59.93(13) . . ?
As5 Fe1 As2 64.90(11) . 3_666 ?
As5 Fe1 As2 37.90(15) . . ?
As5 Fe1 As1 18.22(14) . . ?
As5 Fe1 As1 73.45(10) . 3_666 ?
As5 Fe1 As3 36.52(16) . . ?
As5 Fe1 As3 61.78(15) . 3_666 ?
As5 Fe1 As4 26.8(2) . . ?
As4 Fe1 As2 12.05(12) . . ?
As4 Fe1 As2 79.48(11) . 3_666 ?
As4 Fe1 As1 44.82(13) . . ?
As4 Fe1 As1 62.21(12) . 3_666 ?
As2 As1 As2 91.46(2) 3_666 . ?
As2 As1 Fe1 64.042(18) 3_666 . ?
As2 As1 Fe1 63.52(2) . . ?
As2 As1 Fe1 62.62(2) . 3_666 ?
As2 As1 Fe1 62.86(2) 3_666 3_666 ?
Fe1 As1 Fe1 99.729(16) . 3_666 ?
As3 As1 As2 17.36(17) . 3_666 ?
As3 As1 As2 108.71(17) . . ?
As3 As1 Fe1 71.31(16) . 3_666 ?
As3 As1 Fe1 75.13(16) . . ?
As3 As1 As4 116.4(2) . . ?
As5 As1 As2 106.0(2) . 3_666 ?
As5 As1 As2 14.6(2) . . ?
As5 As1 Fe1 71.1(2) . . ?
As5 As1 Fe1 71.3(3) . 3_666 ?
As5 As1 As3 123.3(3) . . ?
As5 As1 As4 6.9(3) . . ?
As4 As1 As2 99.14(16) . 3_666 ?
As4 As1 As2 7.69(17) . . ?
As4 As1 Fe1 67.18(15) . . ?
As4 As1 Fe1 67.21(14) . 3_666 ?
C18 N1 Fe1 118.46(13) . . ?
C2 N1 Fe1 123.03(14) . . ?
C2 N1 C18 118.50(17) . . ?
C4 N2 Fe1 123.30(14) . . ?
C4 N2 C6 117.97(17) . . ?
C6 N2 Fe1 118.67(13) . . ?
C23 C18 N1 118.37(19) . . ?
C19 C18 N1 120.44(19) . . ?
C19 C18 C23 121.1(2) . . ?
N2 C4 C3 123.8(2) . . ?
N2 C4 C5 121.0(2) . . ?
C3 C4 C5 115.2(2) . . ?
C7 C6 N2 120.67(19) . . ?
C7 C6 C11 121.4(2) . . ?
C11 C6 N2 117.9(2) . . ?
C6 C7 C15 123.4(2) . . ?
C8 C7 C6 117.9(2) . . ?
C8 C7 C15 118.6(2) . . ?
C6 C11 C12 121.21(19) . . ?
C10 C11 C6 117.7(2) . . ?
C10 C11 C12 121.1(2) . . ?
C18 C23 C24 122.0(2) . . ?
C22 C23 C18 118.1(2) . . ?
C22 C23 C24 119.9(2) . . ?
C18 C19 C27 122.6(2) . . ?
C20 C19 C18 117.8(2) . . ?
C20 C19 C27 119.6(2) . . ?
C11 C12 H12 107.0 . . ?
C11 C12 C14 113.4(2) . . ?
C11 C12 C13 112.2(2) . . ?
C14 C12 H12 107.0 . . ?
C13 C12 H12 107.0 . . ?
C13 C12 C14 110.0(2) . . ?
N1 C2 C3 124.3(2) . . ?
N1 C2 C1 120.4(2) . . ?
C3 C2 C1 115.3(2) . . ?
C4 C3 H3 115.2 . . ?
C2 C3 C4 129.6(2) . . ?
C2 C3 H3 115.2 . . ?
C11 C10 H10 119.3 . . ?
C9 C10 C11 121.4(2) . . ?
C9 C10 H10 119.3 . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.2(2) . . ?
C9 C8 H8 119.4 . . ?
C7 C15 H15 108.4 . . ?
C7 C15 C17 111.2(2) . . ?
C7 C15 C16 112.6(3) . . ?
C17 C15 H15 108.4 . . ?
C17 C15 C16 107.6(3) . . ?
C16 C15 H15 108.4 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C10 C9 H9 119.9 . . ?
C8 C9 C10 120.1(2) . . ?
C8 C9 H9 119.9 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.5(3) . . ?
C21 C20 H20 119.3 . . ?
C23 C22 H22 119.3 . . ?
C21 C22 C23 121.4(3) . . ?
C21 C22 H22 119.3 . . ?
C19 C27 H27 110.6 . . ?
C19 C27 H27A 101.4 . . ?
C19 C27 C28 108.0(4) . . ?
C29 C27 C19 114.5(3) . . ?
C29 C27 H27 110.6 . . ?
C29 C27 H27A 101.4 . . ?
C29 C27 C28 102.3(4) . . ?
C28 C27 H27 110.6 . . ?
C28A C27 C19 116.1(6) . . ?
C28A C27 H27A 101.4 . . ?
C28A C27 C29 117.9(6) . . ?
C23 C24 H24 111.1 . . ?
C23 C24 H24A 105.1 . . ?
C23 C24 C26 112.7(3) . . ?
C23 C24 C25 103.9(8) . . ?
C26 C24 H24 111.1 . . ?
C26 C24 H24A 105.1 . . ?
C26 C24 C25 106.8(10) . . ?
C25 C24 H24 111.1 . . ?
C25A C24 C23 116.4(7) . . ?
C25A C24 H24A 105.1 . . ?
C25A C24 C26 111.4(7) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0(2) . . ?
C22 C21 H21 120.0 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C28A H28D 109.5 . . ?
C27 C28A H28E 109.5 . . ?
C27 C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C24 C25A H25D 109.5 . . ?
C24 C25A H25E 109.5 . . ?
C24 C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
Fe1 As3 As2 58.13(6) . . ?
Fe1 As3 As4 61.10(13) . . ?
As1 As3 As2 52.98(13) . . ?
As1 As3 Fe1 83.28(16) . . ?
As1 As3 As4 43.86(18) . . ?
As4 As3 As2 9.11(13) . . ?
As2 As5 Fe1 77.55(16) . . ?
As2 As5 As3 34.83(11) . 3_666 ?
Fe1 As5 As3 60.45(11) . 3_666 ?
As1 As5 As2 158.4(4) . . ?
As1 As5 Fe1 90.7(3) . . ?
As1 As5 As3 123.6(3) . 3_666 ?
As2 As4 Fe1 91.7(6) . . ?
As2 As4 As1 143.9(7) . . ?
As2 As4 As3 124.1(7) . . ?
As1 As4 Fe1 68.00(14) . . ?
As1 As4 As3 19.74(11) . . ?
As3 As4 Fe1 58.98(12) . . ?

_shelx_SHELXL_version_number     2016/6

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.276
_oxdiff_exptl_absorpt_empirical_full_min 0.807
