# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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 1811898'
_audit_update_record             
;
2017-12-18 deposited with the CCDC.
2018-01-29 downloaded from the CCDC.
;
_audit_creation_date             2017-12-08
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
;

;
_chemical_formula_moiety         'C112 H130 Fe2 O2 P4'
_chemical_formula_sum            'C112 H130 Fe2 O2 P4'
_chemical_formula_weight         1743.73
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C112 H130 Fe2 P4 O2'
_chemical_oxdiff_usercomment     'Butterfly mit Cyanoalkin'
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'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.4226(3)
_cell_length_b                   13.5015(2)
_cell_length_c                   16.1699(3)
_cell_angle_alpha                106.698(2)
_cell_angle_beta                 103.359(2)
_cell_angle_gamma                101.267(2)
_cell_volume                     2425.67(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    11356
_cell_measurement_temperature    123.0(3)
_cell_measurement_theta_max      66.5378
_cell_measurement_theta_min      3.5582
_cell_special_details            
;

;
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.392
_exptl_absorpt_correction_T_max  0.708
_exptl_absorpt_correction_T_min  0.537
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             930
_exptl_crystal_size_max          0.3415
_exptl_crystal_size_mid          0.2184
_exptl_crystal_size_min          0.1325
_exptl_special_details           
;

;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0185
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19295
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        66.642
_diffrn_reflns_theta_max         66.642
_diffrn_reflns_theta_min         3.561
_diffrn_ambient_temperature      123.0(3)
_diffrn_detector_area_resol_mean 10.5431
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -99.00  -50.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.4431  125.0000    0.0000 98

#__ type_ start__ end____ width___ exp.time_
  2 omega  -48.00  131.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       41.4431    0.0000  120.0000 358

#__ type_ start__ end____ width___ exp.time_
  3 omega   83.00  115.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -91.0000   16.1736 64

#__ type_ start__ end____ width___ exp.time_
  4 omega   71.00   97.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000 -180.0000 52

#__ type_ start__ end____ width___ exp.time_
  5 omega  116.00  166.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000 -180.0000 100

#__ type_ start__ end____ width___ exp.time_
  6 omega    9.00  118.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -92.0000  -80.0086 218

#__ type_ start__ end____ width___ exp.time_
  7 omega   16.00   62.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -91.0000   16.1736 92

#__ type_ start__ end____ width___ exp.time_
  8 omega   19.00   77.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000  150.0000 116

#__ type_ start__ end____ width___ exp.time_
  9 omega   32.00  164.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   15.0000  150.0000 264

#__ type_ start__ end____ width___ exp.time_
 10 omega   27.00  115.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000    0.0000 176

#__ type_ start__ end____ width___ exp.time_
 11 omega   10.00   76.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -95.0000  -30.0000 132

#__ type_ start__ end____ width___ exp.time_
 12 omega   27.00  129.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -92.0000  138.9714 204

#__ type_ start__ end____ width___ exp.time_
 13 omega   12.00  115.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       41.4431   57.0000  -90.0000 206

#__ type_ start__ end____ width___ exp.time_
 14 omega    8.00  120.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       41.4431   77.0000  150.0000 224

#__ type_ start__ end____ width___ exp.time_
 15 omega   66.00  168.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000  -60.0000 204

#__ type_ start__ end____ width___ exp.time_
 16 omega   60.00   85.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000 -150.0000 50
;
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.1227459000
_diffrn_orient_matrix_UB_12      -0.0654428000
_diffrn_orient_matrix_UB_13      -0.0126383000
_diffrn_orient_matrix_UB_21      0.0218518000
_diffrn_orient_matrix_UB_22      -0.1023455000
_diffrn_orient_matrix_UB_23      -0.0575446000
_diffrn_orient_matrix_UB_31      0.0457622000
_diffrn_orient_matrix_UB_32      -0.0254802000
_diffrn_orient_matrix_UB_33      0.0862725000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7328
_reflns_number_total             8313
_reflns_odcompleteness_completeness 98.60
_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, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         8313
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0332
_refine_ls_restrained_S_all      1.075
_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)+(0.0604P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.0920
_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
C52B \\sim C53B \\sim C54B \\sim C55B: within 1.7A with sigma of 0.01 and sigma
for terminal atoms of 0.01
Uanis(C46) \\sim Ueq, Uanis(C46B) \\sim Ueq, Uanis(C47B) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
3. Others
 Fixed Sof: C46(0.65) C47(0.65) H47(0.65) C48(0.65) H48(0.65) C49(0.65)
 H49(0.65) C50(0.65) H50(0.65) C51(0.65) C52(0.65) H52A(0.65) H52B(0.65)
 C53(0.65) H53A(0.65) H53B(0.65) C54(0.65) H54A(0.65) H54B(0.65) C55(0.65)
 H55A(0.65) H55B(0.65) H55C(0.65) C46B(0.35) C47B(0.35) H47B(0.35) C48B(0.35)
 H48B(0.35) C49B(0.35) H49B(0.35) C50B(0.35) H50B(0.35) C51B(0.35) C52B(0.35)
 H52C(0.35) H52D(0.35) C53B(0.35) H53C(0.35) H53D(0.35) C54B(0.35) H54C(0.35)
 H54D(0.35) C55B(0.35) H55D(0.35) H55E(0.35) H55F(0.35) P1(0.5) P2(0.5) P3(0.5)
 P4(0.5) C57(0.5) O2(0.5) C56(0.5) O1(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C22(H22A,H22B), C23(H23A,
 H23B), C24(H24A,H24B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B),
 C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C52(H52A,H52B), C53(H53A,H53B),
  C54(H54A,H54B), C52B(H52C,H52D), C53B(H53C,H53D), C54B(H54C,H54D)
4.b Me refined with riding coordinates:
 C15(H15A,H15B,H15C), C25(H25A,H25B,H25C), C35(H35A,H35B,H35C), C45(H45A,H45B,
 H45C), C55(H55A,H55B,H55C), C55B(H55D,H55E,H55F)
4.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C17(H17), C18(H18), C19(H19), C20(H20),
 C27(H27), C28(H28), C29(H29), C30(H30), C37(H37), C38(H38), C39(H39), C40(H40),
  C47(H47), C48(H48), C49(H49), C50(H50), C47B(H47B), C48B(H48B), C49B(H49B),
 C50B(H50B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
C1 C 0.21165(12) 0.43627(13) 0.54293(10) 0.0225(3) Uani 1 1 d . . . . .
C2 C 0.14351(13) 0.36837(13) 0.45097(10) 0.0237(3) Uani 1 1 d . . . . .
C3 C 0.15216(13) 0.43200(13) 0.39405(10) 0.0233(3) Uani 1 1 d . . . . .
C4 C 0.22247(13) 0.53961(13) 0.45049(10) 0.0231(3) Uani 1 1 d . . . . .
C5 C 0.25607(13) 0.54248(13) 0.54286(10) 0.0238(3) Uani 1 1 d . . . . .
C6 C 0.22324(13) 0.40356(12) 0.62431(10) 0.0238(3) Uani 1 1 d . . . . .
C7 C 0.32984(14) 0.42325(14) 0.68747(11) 0.0304(4) Uani 1 1 d . . . . .
H7 H 0.397158 0.454585 0.677674 0.037 Uiso 1 1 calc R . . . .
C8 C 0.12488(14) 0.35694(13) 0.64161(11) 0.0257(3) Uani 1 1 d . . . . .
H8 H 0.052922 0.342622 0.600316 0.031 Uiso 1 1 calc R . . . .
C9 C 0.33610(16) 0.39643(15) 0.76471(12) 0.0351(4) Uani 1 1 d . . . . .
H9 H 0.407956 0.409955 0.805861 0.042 Uiso 1 1 calc R . . . .
C10 C 0.13220(15) 0.33136(13) 0.71949(11) 0.0298(4) Uani 1 1 d . . . . .
H10 H 0.064882 0.301162 0.729887 0.036 Uiso 1 1 calc R . . . .
C11 C 0.23769(16) 0.34985(14) 0.78212(11) 0.0319(4) Uani 1 1 d . . . . .
C12 C 0.24526(18) 0.32067(16) 0.86672(12) 0.0407(4) Uani 1 1 d . . . . .
H12A H 0.179034 0.260663 0.853952 0.049 Uiso 1 1 calc R . . . .
H12B H 0.313756 0.296719 0.880851 0.049 Uiso 1 1 calc R . . . .
C13 C 0.2496(2) 0.41117(17) 0.94873(13) 0.0506(5) Uani 1 1 d . . . . .
H13A H 0.182625 0.437102 0.933981 0.061 Uiso 1 1 calc R . . . .
H13B H 0.317562 0.470117 0.963155 0.061 Uiso 1 1 calc R . . . .
C14 C 0.2524(2) 0.37941(19) 1.03255(14) 0.0595(6) Uani 1 1 d . . . . .
H14A H 0.184823 0.319957 1.018007 0.071 Uiso 1 1 calc R . . . .
H14B H 0.319826 0.354338 1.047827 0.071 Uiso 1 1 calc R . . . .
C15 C 0.2553(3) 0.4692(2) 1.11330(16) 0.0739(8) Uani 1 1 d . . . . .
H15A H 0.256936 0.444225 1.163368 0.111 Uiso 1 1 calc R . . . .
H15B H 0.322908 0.527796 1.129158 0.111 Uiso 1 1 calc R . . . .
H15C H 0.187808 0.493390 1.099315 0.111 Uiso 1 1 calc R . . . .
C16 C 0.06591(13) 0.25745(13) 0.42048(10) 0.0259(3) Uani 1 1 d . . . . .
C17 C 0.09728(15) 0.17492(13) 0.44675(11) 0.0292(4) Uani 1 1 d . . . . .
H17 H 0.170701 0.187988 0.485477 0.035 Uiso 1 1 calc R . . . .
C18 C -0.04600(14) 0.23500(14) 0.36391(11) 0.0299(4) Uani 1 1 d . . . . .
H18 H -0.069824 0.289477 0.347111 0.036 Uiso 1 1 calc R . . . .
C19 C 0.01998(16) 0.07361(14) 0.41564(13) 0.0353(4) Uani 1 1 d . . . . .
H19 H 0.042578 0.019764 0.434290 0.042 Uiso 1 1 calc R . . . .
C20 C -0.12200(15) 0.13302(15) 0.33245(12) 0.0350(4) Uani 1 1 d . . . . .
H20 H -0.195592 0.119811 0.293921 0.042 Uiso 1 1 calc R . . . .
C21 C -0.09053(16) 0.04998(14) 0.35728(12) 0.0366(4) Uani 1 1 d . . . . .
C22 C -0.17239(19) -0.06194(16) 0.32196(15) 0.0499(5) Uani 1 1 d . . . . .
H22A H -0.127679 -0.112767 0.325836 0.060 Uiso 1 1 calc R . . . .
H22B H -0.212936 -0.079381 0.258399 0.060 Uiso 1 1 calc R . . . .
C23 C -0.26157(19) -0.07718(17) 0.37218(16) 0.0512(5) Uani 1 1 d . . . . .
H23A H -0.300872 -0.153443 0.351637 0.061 Uiso 1 1 calc R . . . .
H23B H -0.220889 -0.054702 0.436352 0.061 Uiso 1 1 calc R . . . .
C24 C -0.35069(17) -0.01749(19) 0.36079(14) 0.0496(5) Uani 1 1 d . . . . .
H24A H -0.391876 -0.039357 0.296781 0.060 Uiso 1 1 calc R . . . .
H24B H -0.312340 0.059077 0.382393 0.060 Uiso 1 1 calc R . . . .
C25 C -0.43615(19) -0.0372(2) 0.41108(18) 0.0628(6) Uani 1 1 d . . . . .
H25A H -0.490965 0.002804 0.401496 0.094 Uiso 1 1 calc R . . . .
H25B H -0.475730 -0.112617 0.389078 0.094 Uiso 1 1 calc R . . . .
H25C H -0.396175 -0.014161 0.474710 0.094 Uiso 1 1 calc R . . . .
C26 C 0.08977(13) 0.39705(13) 0.29563(10) 0.0252(3) Uani 1 1 d . . . . .
C27 C 0.08649(15) 0.30006(14) 0.23275(11) 0.0306(4) Uani 1 1 d . . . . .
H27 H 0.128993 0.256523 0.251408 0.037 Uiso 1 1 calc R . . . .
C28 C 0.02550(14) 0.46029(14) 0.26488(11) 0.0310(4) Uani 1 1 d . . . . .
H28 H 0.026653 0.525587 0.305350 0.037 Uiso 1 1 calc R . . . .
C29 C 0.02071(16) 0.26780(15) 0.14289(11) 0.0344(4) Uani 1 1 d . . . . .
H29 H 0.019836 0.202777 0.102181 0.041 Uiso 1 1 calc R . . . .
C30 C -0.04001(16) 0.42731(15) 0.17497(12) 0.0361(4) Uani 1 1 d . . . . .
H30 H -0.082243 0.470972 0.156217 0.043 Uiso 1 1 calc R . . . .
C31 C -0.04423(15) 0.33067(15) 0.11209(11) 0.0342(4) Uani 1 1 d . . . . .
C32 C -0.11895(18) 0.29533(17) 0.01522(12) 0.0427(5) Uani 1 1 d . . . . .
H32A H -0.105114 0.230311 -0.019966 0.051 Uiso 1 1 calc R . . . .
H32B H -0.096928 0.350793 -0.009638 0.051 Uiso 1 1 calc R . . . .
C33 C -0.24661(17) 0.27369(16) 0.00538(12) 0.0427(5) Uani 1 1 d . . . . .
H33A H -0.259675 0.337752 0.042862 0.051 Uiso 1 1 calc R . . . .
H33B H -0.269066 0.216142 0.027999 0.051 Uiso 1 1 calc R . . . .
C34 C -0.3233(2) 0.24249(19) -0.09170(14) 0.0568(6) Uani 1 1 d . . . . .
H34A H -0.294879 0.295671 -0.116874 0.068 Uiso 1 1 calc R . . . .
H34B H -0.317419 0.173706 -0.127619 0.068 Uiso 1 1 calc R . . . .
C35 C -0.4481(2) 0.2341(3) -0.0999(2) 0.0893(10) Uani 1 1 d . . . . .
H35A H -0.491271 0.214267 -0.162481 0.134 Uiso 1 1 calc R . . . .
H35B H -0.477567 0.180265 -0.076563 0.134 Uiso 1 1 calc R . . . .
H35C H -0.455007 0.302340 -0.065808 0.134 Uiso 1 1 calc R . . . .
C36 C 0.23616(13) 0.63376(13) 0.42000(10) 0.0239(3) Uani 1 1 d . . . . .
C37 C 0.18912(14) 0.71629(13) 0.45557(11) 0.0274(3) Uani 1 1 d . . . . .
H37 H 0.156396 0.714168 0.501505 0.033 Uiso 1 1 calc R . . . .
C38 C 0.28695(14) 0.64105(14) 0.35305(11) 0.0290(4) Uani 1 1 d . . . . .
H38 H 0.319975 0.587856 0.328881 0.035 Uiso 1 1 calc R . . . .
C39 C 0.19044(14) 0.80089(14) 0.42364(11) 0.0301(4) Uani 1 1 d . . . . .
H39 H 0.157513 0.854165 0.447825 0.036 Uiso 1 1 calc R . . . .
C40 C 0.28892(15) 0.72667(14) 0.32193(11) 0.0315(4) Uani 1 1 d . . . . .
H40 H 0.323672 0.729951 0.277265 0.038 Uiso 1 1 calc R . . . .
C41 C 0.24019(14) 0.80794(14) 0.35585(11) 0.0293(4) Uani 1 1 d . . . . .
C42 C 0.23950(15) 0.89902(14) 0.31967(12) 0.0344(4) Uani 1 1 d . . . . .
H42A H 0.301108 0.906933 0.292481 0.041 Uiso 1 1 calc R . . . .
H42B H 0.254985 0.965438 0.369794 0.041 Uiso 1 1 calc R . . . .
C43 C 0.12537(15) 0.88209(14) 0.24921(12) 0.0327(4) Uani 1 1 d . . . . .
H43A H 0.108162 0.814239 0.200198 0.039 Uiso 1 1 calc R . . . .
H43B H 0.064153 0.877400 0.277053 0.039 Uiso 1 1 calc R . . . .
C44 C 0.12757(17) 0.97243(16) 0.21028(14) 0.0422(4) Uani 1 1 d . . . . .
H44A H 0.147194 1.040479 0.259576 0.051 Uiso 1 1 calc R . . . .
H44B H 0.187400 0.975672 0.180970 0.051 Uiso 1 1 calc R . . . .
C45 C 0.01357(19) 0.95820(19) 0.14225(15) 0.0498(5) Uani 1 1 d . . . . .
H45A H 0.020041 1.017202 0.120103 0.075 Uiso 1 1 calc R . . . .
H45B H -0.005592 0.891776 0.092492 0.075 Uiso 1 1 calc R . . . .
H45C H -0.045813 0.956609 0.171129 0.075 Uiso 1 1 calc R . . . .
C46 C 0.3277(4) 0.6397(4) 0.6217(3) 0.0289(13) Uani 0.65 1 d . U P A 1
C47 C 0.4163(3) 0.7156(3) 0.6160(2) 0.0369(8) Uani 0.65 1 d . . P A 1
H47 H 0.430476 0.706460 0.560628 0.044 Uiso 0.65 1 calc R . P A 1
C48 C 0.3066(6) 0.6599(8) 0.7050(8) 0.0336(17) Uani 0.65 1 d . . P A 1
H48 H 0.243542 0.613903 0.709286 0.040 Uiso 0.65 1 calc R . P A 1
C49 C 0.4834(4) 0.8038(3) 0.6905(2) 0.0457(8) Uani 0.65 1 d . . P A 1
H49 H 0.541000 0.853868 0.684023 0.055 Uiso 0.65 1 calc R . P A 1
C50 C 0.3762(4) 0.7463(4) 0.7822(3) 0.0423(11) Uani 0.65 1 d . . P A 1
H50 H 0.362168 0.754566 0.837483 0.051 Uiso 0.65 1 calc R . P A 1
C51 C 0.4672(3) 0.8206(2) 0.7765(2) 0.0427(8) Uani 0.65 1 d . . P A 1
C52 C 0.5485(4) 0.9072(3) 0.8615(3) 0.0595(12) Uani 0.65 1 d . . P A 1
H52A H 0.510423 0.919706 0.908061 0.071 Uiso 0.65 1 calc R . P A 1
H52B H 0.569373 0.973663 0.849693 0.071 Uiso 0.65 1 calc R . P A 1
C53 C 0.6571(3) 0.8757(3) 0.8955(2) 0.0426(8) Uani 0.65 1 d . . P A 1
H53A H 0.689103 0.854873 0.845929 0.051 Uiso 0.65 1 calc R . P A 1
H53B H 0.635751 0.813002 0.912446 0.051 Uiso 0.65 1 calc R . P A 1
C54 C 0.7515(4) 0.9642(3) 0.9768(3) 0.0468(9) Uani 0.65 1 d . . P A 1
H54A H 0.821628 0.941849 0.986296 0.056 Uiso 0.65 1 calc R . P A 1
H54B H 0.767440 1.029570 0.962611 0.056 Uiso 0.65 1 calc R . P A 1
C55 C 0.7188(3) 0.9883(3) 1.0635(2) 0.0538(8) Uani 0.65 1 d . . P A 1
H55A H 0.780706 1.043861 1.111672 0.081 Uiso 0.65 1 calc R . P A 1
H55B H 0.650465 1.012117 1.055130 0.081 Uiso 0.65 1 calc R . P A 1
H55C H 0.704675 0.924360 1.078825 0.081 Uiso 0.65 1 calc R . P A 1
C46B C 0.3052(7) 0.6410(7) 0.6267(6) 0.020(2) Uani 0.35 1 d . U P A 2
C47B C 0.3800(5) 0.7332(5) 0.6257(4) 0.0193(14) Uani 0.35 1 d . U P A 2
H47B H 0.395135 0.733289 0.572008 0.023 Uiso 0.35 1 calc R . P A 2
C48B C 0.2740(12) 0.6457(14) 0.7046(13) 0.026(3) Uani 0.35 1 d . . P A 2
H48B H 0.224386 0.587034 0.708426 0.031 Uiso 0.35 1 calc R . P A 2
C49B C 0.4310(5) 0.8226(4) 0.7023(4) 0.0294(14) Uani 0.35 1 d . . P A 2
H49B H 0.487176 0.879344 0.702350 0.035 Uiso 0.35 1 calc R . P A 2
C50B C 0.3214(8) 0.7437(7) 0.7770(6) 0.0448(19) Uani 0.35 1 d . . P A 2
H50B H 0.297230 0.750869 0.828164 0.054 Uiso 0.35 1 calc R . P A 2
C51B C 0.4000(7) 0.8285(6) 0.7775(4) 0.0435(14) Uani 0.35 1 d . . P A 2
C52B C 0.4483(7) 0.9328(6) 0.8586(5) 0.0659(18) Uani 0.35 1 d . U P A 2
H52C H 0.429697 0.991706 0.840929 0.079 Uiso 0.35 1 calc R . P A 2
H52D H 0.414471 0.926498 0.905900 0.079 Uiso 0.35 1 calc R . P A 2
C53B C 0.5756(8) 0.9547(7) 0.8930(6) 0.065(2) Uani 0.35 1 d . U P A 2
H53C H 0.607050 0.957985 0.843957 0.078 Uiso 0.35 1 calc R . P A 2
H53D H 0.606557 1.025113 0.940329 0.078 Uiso 0.35 1 calc R . P A 2
C54B C 0.6163(8) 0.8764(8) 0.9292(8) 0.082(3) Uani 0.35 1 d . U P A 2
H54C H 0.594994 0.807549 0.880535 0.099 Uiso 0.35 1 calc R . P A 2
H54D H 0.579128 0.866452 0.973963 0.099 Uiso 0.35 1 calc R . P A 2
C55B C 0.7465(12) 0.9132(11) 0.9728(11) 0.115(4) Uani 0.35 1 d . U P A 2
H55D H 0.770293 0.860233 0.995786 0.172 Uiso 0.35 1 calc R . P A 2
H55E H 0.783529 0.921856 0.928383 0.172 Uiso 0.35 1 calc R . P A 2
H55F H 0.767678 0.980706 1.021727 0.172 Uiso 0.35 1 calc R . P A 2
P1 P 0.49980(6) 0.45407(6) 0.47349(5) 0.02319(17) Uani 0.5 1 d . . P B 1
P2 P 0.42502(11) 0.32029(10) 0.50751(7) 0.0278(2) Uani 0.5 1 d . . P B 1
P3 P 0.31994(7) 0.25532(7) 0.36723(6) 0.03077(19) Uani 0.5 1 d . . P B 1
P4 P 0.39516(12) 0.39266(10) 0.33514(11) 0.0262(3) Uani 0.5 1 d . . P B 1
C57 C 0.3581(4) 0.4051(4) 0.3571(4) 0.0287(11) Uani 0.5 1 d . . P B 2
O2 O 0.3826(3) 0.3899(3) 0.2900(3) 0.0359(8) Uani 0.5 1 d . . P B 2
C56 C 0.3693(4) 0.3268(3) 0.4868(3) 0.0329(10) Uani 0.5 1 d . . P B 2
O1 O 0.3989(2) 0.2578(3) 0.5068(2) 0.0433(7) Uani 0.5 1 d . . P B 2
Fe1 Fe 0.31633(2) 0.42688(2) 0.45673(2) 0.02367(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.449(2) . ?
C1 C5 1.433(2) . ?
C1 C6 1.490(2) . ?
C1 Fe1 2.1096(14) . ?
C2 C3 1.435(2) . ?
C2 C16 1.486(2) . ?
C2 Fe1 2.1082(15) . ?
C3 C4 1.442(2) . ?
C3 C26 1.487(2) . ?
C3 Fe1 2.0812(15) . ?
C4 C5 1.442(2) . ?
C4 C36 1.484(2) . ?
C4 Fe1 2.1008(15) . ?
C5 C46 1.482(5) . ?
C5 C46B 1.498(8) . ?
C5 Fe1 2.1506(15) . ?
C6 C7 1.396(2) . ?
C6 C8 1.388(2) . ?
C7 H7 0.9300 . ?
C7 C9 1.387(2) . ?
C8 H8 0.9300 . ?
C8 C10 1.387(2) . ?
C9 H9 0.9300 . ?
C9 C11 1.389(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.385(3) . ?
C11 C12 1.517(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.505(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.530(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.493(3) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.392(2) . ?
C16 C18 1.396(2) . ?
C17 H17 0.9300 . ?
C17 C19 1.383(2) . ?
C18 H18 0.9300 . ?
C18 C20 1.383(2) . ?
C19 H19 0.9300 . ?
C19 C21 1.391(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.389(3) . ?
C21 C22 1.510(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.534(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.500(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.507(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.395(2) . ?
C26 C28 1.393(2) . ?
C27 H27 0.9300 . ?
C27 C29 1.385(2) . ?
C28 H28 0.9300 . ?
C28 C30 1.383(2) . ?
C29 H29 0.9300 . ?
C29 C31 1.394(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.388(3) . ?
C31 C32 1.506(2) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.517(3) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.524(3) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.504(4) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.398(2) . ?
C36 C38 1.390(2) . ?
C37 H37 0.9300 . ?
C37 C39 1.381(2) . ?
C38 H38 0.9300 . ?
C38 C40 1.385(2) . ?
C39 H39 0.9300 . ?
C39 C41 1.394(2) . ?
C40 H40 0.9300 . ?
C40 C41 1.392(2) . ?
C41 C42 1.507(2) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.529(2) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.523(2) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.518(3) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 C47 1.390(6) . ?
C46 C48 1.392(13) . ?
C47 H47 0.9300 . ?
C47 C49 1.374(5) . ?
C48 H48 0.9300 . ?
C48 C50 1.391(12) . ?
C49 H49 0.9300 . ?
C49 C51 1.413(6) . ?
C50 H50 0.9300 . ?
C50 C51 1.396(7) . ?
C51 C52 1.500(5) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C53 1.522(5) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.539(5) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C55 1.513(5) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C46B C47B 1.407(11) . ?
C46B C48B 1.39(2) . ?
C47B H47B 0.9300 . ?
C47B C49B 1.369(8) . ?
C48B H48B 0.9300 . ?
C48B C50B 1.40(2) . ?
C49B H49B 0.9300 . ?
C49B C51B 1.343(9) . ?
C50B H50B 0.9300 . ?
C50B C51B 1.349(12) . ?
C51B C52B 1.519(9) . ?
C52B H52C 0.9700 . ?
C52B H52D 0.9700 . ?
C52B C53B 1.487(12) . ?
C53B H53C 0.9700 . ?
C53B H53D 0.9700 . ?
C53B C54B 1.464(13) . ?
C54B H54C 0.9700 . ?
C54B H54D 0.9700 . ?
C54B C55B 1.522(16) . ?
C55B H55D 0.9600 . ?
C55B H55E 0.9600 . ?
C55B H55F 0.9600 . ?
P1 P1 1.2875(16) 2_666 ?
P1 P2 2.1401(14) . ?
P1 P4 2.1332(17) . ?
P1 Fe1 2.1756(8) . ?
P1 Fe1 2.3251(8) 2_666 ?
P2 P3 2.1586(15) . ?
P2 Fe1 2.3441(15) . ?
P3 P4 2.1635(16) . ?
P3 Fe1 2.3677(9) . ?
P4 Fe1 2.3627(17) . ?
C57 O2 1.167(6) . ?
C57 Fe1 1.767(6) . ?
C56 O1 1.165(5) . ?
C56 Fe1 1.753(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
C2 C1 C6 125.60(14) . . ?
C2 C1 Fe1 69.85(8) . . ?
C5 C1 C2 108.02(13) . . ?
C5 C1 C6 126.12(14) . . ?
C5 C1 Fe1 71.90(8) . . ?
C6 C1 Fe1 128.43(10) . . ?
C1 C2 C16 127.28(14) . . ?
C1 C2 Fe1 69.96(8) . . ?
C3 C2 C1 107.72(14) . . ?
C3 C2 C16 124.58(14) . . ?
C3 C2 Fe1 68.95(8) . . ?
C16 C2 Fe1 132.21(11) . . ?
C2 C3 C4 108.21(13) . . ?
C2 C3 C26 126.13(15) . . ?
C2 C3 Fe1 70.98(8) . . ?
C4 C3 C26 125.38(14) . . ?
C4 C3 Fe1 70.56(8) . . ?
C26 C3 Fe1 128.96(10) . . ?
C3 C4 C36 124.62(13) . . ?
C3 C4 Fe1 69.10(8) . . ?
C5 C4 C3 107.80(13) . . ?
C5 C4 C36 126.49(14) . . ?
C5 C4 Fe1 72.05(8) . . ?
C36 C4 Fe1 133.57(11) . . ?
C1 C5 C4 108.13(13) . . ?
C1 C5 C46 127.5(2) . . ?
C1 C5 C46B 123.9(4) . . ?
C1 C5 Fe1 68.81(8) . . ?
C4 C5 C46 124.3(3) . . ?
C4 C5 C46B 126.7(4) . . ?
C4 C5 Fe1 68.33(8) . . ?
C46 C5 Fe1 126.9(2) . . ?
C46B C5 Fe1 138.5(3) . . ?
C7 C6 C1 122.48(14) . . ?
C8 C6 C1 119.51(14) . . ?
C8 C6 C7 117.93(14) . . ?
C6 C7 H7 119.8 . . ?
C9 C7 C6 120.49(16) . . ?
C9 C7 H7 119.8 . . ?
C6 C8 H8 119.5 . . ?
C10 C8 C6 121.05(15) . . ?
C10 C8 H8 119.5 . . ?
C7 C9 H9 119.2 . . ?
C7 C9 C11 121.62(16) . . ?
C11 C9 H9 119.2 . . ?
C8 C10 H10 119.3 . . ?
C11 C10 C8 121.36(15) . . ?
C11 C10 H10 119.3 . . ?
C9 C11 C12 121.30(16) . . ?
C10 C11 C9 117.54(15) . . ?
C10 C11 C12 121.15(16) . . ?
C11 C12 H12A 108.7 . . ?
C11 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
C13 C12 C11 114.42(15) . . ?
C13 C12 H12A 108.7 . . ?
C13 C12 H12B 108.7 . . ?
C12 C13 H13A 108.8 . . ?
C12 C13 H13B 108.8 . . ?
C12 C13 C14 113.86(17) . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
C13 C14 H14A 108.9 . . ?
C13 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C15 C14 C13 113.56(19) . . ?
C15 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C2 123.84(14) . . ?
C17 C16 C18 117.88(15) . . ?
C18 C16 C2 118.26(15) . . ?
C16 C17 H17 119.8 . . ?
C19 C17 C16 120.47(16) . . ?
C19 C17 H17 119.8 . . ?
C16 C18 H18 119.5 . . ?
C20 C18 C16 121.04(16) . . ?
C20 C18 H18 119.5 . . ?
C17 C19 H19 119.1 . . ?
C17 C19 C21 121.90(17) . . ?
C21 C19 H19 119.1 . . ?
C18 C20 H20 119.4 . . ?
C18 C20 C21 121.28(17) . . ?
C21 C20 H20 119.4 . . ?
C19 C21 C22 121.07(18) . . ?
C20 C21 C19 117.40(16) . . ?
C20 C21 C22 121.53(18) . . ?
C21 C22 H22A 108.6 . . ?
C21 C22 H22B 108.6 . . ?
C21 C22 C23 114.75(16) . . ?
H22A C22 H22B 107.6 . . ?
C23 C22 H22A 108.6 . . ?
C23 C22 H22B 108.6 . . ?
C22 C23 H23A 108.3 . . ?
C22 C23 H23B 108.3 . . ?
H23A C23 H23B 107.4 . . ?
C24 C23 C22 115.85(19) . . ?
C24 C23 H23A 108.3 . . ?
C24 C23 H23B 108.3 . . ?
C23 C24 H24A 109.0 . . ?
C23 C24 H24B 109.0 . . ?
C23 C24 C25 113.0(2) . . ?
H24A C24 H24B 107.8 . . ?
C25 C24 H24A 109.0 . . ?
C25 C24 H24B 109.0 . . ?
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 C26 C3 123.08(14) . . ?
C28 C26 C3 118.96(14) . . ?
C28 C26 C27 117.84(14) . . ?
C26 C27 H27 119.6 . . ?
C29 C27 C26 120.81(16) . . ?
C29 C27 H27 119.6 . . ?
C26 C28 H28 119.5 . . ?
C30 C28 C26 120.91(16) . . ?
C30 C28 H28 119.5 . . ?
C27 C29 H29 119.3 . . ?
C27 C29 C31 121.44(16) . . ?
C31 C29 H29 119.3 . . ?
C28 C30 H30 119.2 . . ?
C28 C30 C31 121.61(16) . . ?
C31 C30 H30 119.2 . . ?
C29 C31 C32 122.15(16) . . ?
C30 C31 C29 117.39(15) . . ?
C30 C31 C32 120.44(16) . . ?
C31 C32 H32A 108.9 . . ?
C31 C32 H32B 108.9 . . ?
C31 C32 C33 113.15(15) . . ?
H32A C32 H32B 107.8 . . ?
C33 C32 H32A 108.9 . . ?
C33 C32 H32B 108.9 . . ?
C32 C33 H33A 108.8 . . ?
C32 C33 H33B 108.8 . . ?
C32 C33 C34 113.91(17) . . ?
H33A C33 H33B 107.7 . . ?
C34 C33 H33A 108.8 . . ?
C34 C33 H33B 108.8 . . ?
C33 C34 H34A 108.8 . . ?
C33 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
C35 C34 C33 113.8(2) . . ?
C35 C34 H34A 108.8 . . ?
C35 C34 H34B 108.8 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C4 118.81(14) . . ?
C38 C36 C4 123.21(14) . . ?
C38 C36 C37 117.83(15) . . ?
C36 C37 H37 119.4 . . ?
C39 C37 C36 121.10(15) . . ?
C39 C37 H37 119.4 . . ?
C36 C38 H38 119.6 . . ?
C40 C38 C36 120.74(15) . . ?
C40 C38 H38 119.6 . . ?
C37 C39 H39 119.4 . . ?
C37 C39 C41 121.25(15) . . ?
C41 C39 H39 119.4 . . ?
C38 C40 H40 119.2 . . ?
C38 C40 C41 121.65(15) . . ?
C41 C40 H40 119.2 . . ?
C39 C41 C42 121.25(15) . . ?
C40 C41 C39 117.41(15) . . ?
C40 C41 C42 121.33(15) . . ?
C41 C42 H42A 108.9 . . ?
C41 C42 H42B 108.9 . . ?
C41 C42 C43 113.21(14) . . ?
H42A C42 H42B 107.7 . . ?
C43 C42 H42A 108.9 . . ?
C43 C42 H42B 108.9 . . ?
C42 C43 H43A 109.1 . . ?
C42 C43 H43B 109.1 . . ?
H43A C43 H43B 107.8 . . ?
C44 C43 C42 112.67(15) . . ?
C44 C43 H43A 109.1 . . ?
C44 C43 H43B 109.1 . . ?
C43 C44 H44A 108.9 . . ?
C43 C44 H44B 108.9 . . ?
H44A C44 H44B 107.8 . . ?
C45 C44 C43 113.16(17) . . ?
C45 C44 H44A 108.9 . . ?
C45 C44 H44B 108.9 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C5 122.3(4) . . ?
C47 C46 C48 117.0(5) . . ?
C48 C46 C5 120.8(5) . . ?
C46 C47 H47 119.3 . . ?
C49 C47 C46 121.3(4) . . ?
C49 C47 H47 119.3 . . ?
C46 C48 H48 118.7 . . ?
C50 C48 C46 122.6(5) . . ?
C50 C48 H48 118.7 . . ?
C47 C49 H49 119.1 . . ?
C47 C49 C51 121.7(3) . . ?
C51 C49 H49 119.1 . . ?
C48 C50 H50 120.0 . . ?
C48 C50 C51 119.9(5) . . ?
C51 C50 H50 120.0 . . ?
C49 C51 C52 123.1(4) . . ?
C50 C51 C49 117.2(3) . . ?
C50 C51 C52 119.4(4) . . ?
C51 C52 H52A 109.4 . . ?
C51 C52 H52B 109.4 . . ?
C51 C52 C53 111.1(3) . . ?
H52A C52 H52B 108.0 . . ?
C53 C52 H52A 109.4 . . ?
C53 C52 H52B 109.4 . . ?
C52 C53 H53A 108.5 . . ?
C52 C53 H53B 108.5 . . ?
C52 C53 C54 115.0(3) . . ?
H53A C53 H53B 107.5 . . ?
C54 C53 H53A 108.5 . . ?
C54 C53 H53B 108.5 . . ?
C53 C54 H54A 108.9 . . ?
C53 C54 H54B 108.9 . . ?
H54A C54 H54B 107.8 . . ?
C55 C54 C53 113.2(4) . . ?
C55 C54 H54A 108.9 . . ?
C55 C54 H54B 108.9 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C47B C46B C5 119.6(7) . . ?
C48B C46B C5 121.5(9) . . ?
C48B C46B C47B 118.8(9) . . ?
C46B C47B H47B 119.4 . . ?
C49B C47B C46B 121.1(6) . . ?
C49B C47B H47B 119.4 . . ?
C46B C48B H48B 122.0 . . ?
C46B C48B C50B 116.1(11) . . ?
C50B C48B H48B 122.0 . . ?
C47B C49B H49B 119.9 . . ?
C51B C49B C47B 120.1(6) . . ?
C51B C49B H49B 119.9 . . ?
C48B C50B H50B 117.8 . . ?
C51B C50B C48B 124.3(9) . . ?
C51B C50B H50B 117.8 . . ?
C49B C51B C50B 118.9(6) . . ?
C49B C51B C52B 119.3(6) . . ?
C50B C51B C52B 121.6(6) . . ?
C51B C52B H52C 109.9 . . ?
C51B C52B H52D 109.9 . . ?
H52C C52B H52D 108.3 . . ?
C53B C52B C51B 108.9(7) . . ?
C53B C52B H52C 109.9 . . ?
C53B C52B H52D 109.9 . . ?
C52B C53B H53C 108.3 . . ?
C52B C53B H53D 108.3 . . ?
H53C C53B H53D 107.4 . . ?
C54B C53B C52B 115.9(8) . . ?
C54B C53B H53C 108.3 . . ?
C54B C53B H53D 108.3 . . ?
C53B C54B H54C 109.3 . . ?
C53B C54B H54D 109.3 . . ?
C53B C54B C55B 111.6(9) . . ?
H54C C54B H54D 108.0 . . ?
C55B C54B H54C 109.3 . . ?
C55B C54B H54D 109.3 . . ?
C54B C55B H55D 109.5 . . ?
C54B C55B H55E 109.5 . . ?
C54B C55B H55F 109.5 . . ?
H55D C55B H55E 109.5 . . ?
H55D C55B H55F 109.5 . . ?
H55E C55B H55F 109.5 . . ?
P1 P1 P2 113.84(8) 2_666 . ?
P1 P1 P4 120.06(9) 2_666 . ?
P1 P1 Fe1 79.87(7) 2_666 . ?
P1 P1 Fe1 67.09(6) 2_666 2_666 ?
P2 P1 Fe1 65.79(4) . . ?
P2 P1 Fe1 127.41(5) . 2_666 ?
P4 P1 P2 96.03(6) . . ?
P4 P1 Fe1 66.50(5) . . ?
P4 P1 Fe1 130.58(5) . 2_666 ?
Fe1 P1 Fe1 146.97(4) . 2_666 ?
P1 P2 P3 84.65(5) . . ?
P1 P2 Fe1 57.83(4) . . ?
P3 P2 Fe1 63.29(4) . . ?
P2 P3 P4 94.60(6) . . ?
P2 P3 Fe1 62.18(4) . . ?
P4 P3 Fe1 62.67(5) . . ?
P1 P4 P3 84.70(7) . . ?
P1 P4 Fe1 57.61(5) . . ?
P3 P4 Fe1 62.90(5) . . ?
O2 C57 Fe1 178.2(4) . . ?
O1 C56 Fe1 176.6(4) . . ?
C1 Fe1 C5 39.29(6) . . ?
C1 Fe1 P1 136.20(5) . . ?
C1 Fe1 P1 113.09(5) . 2_666 ?
C1 Fe1 P2 99.71(5) . . ?
C1 Fe1 P3 119.08(5) . . ?
C1 Fe1 P4 167.36(5) . . ?
C2 Fe1 C1 40.19(6) . . ?
C2 Fe1 C5 66.39(6) . . ?
C2 Fe1 P1 165.87(5) . . ?
C2 Fe1 P1 152.40(5) . 2_666 ?
C2 Fe1 P2 109.50(5) . . ?
C2 Fe1 P3 92.34(5) . . ?
C2 Fe1 P4 127.17(5) . . ?
C3 Fe1 C1 67.53(6) . . ?
C3 Fe1 C2 40.07(6) . . ?
C3 Fe1 C4 40.35(6) . . ?
C3 Fe1 C5 66.81(6) . . ?
C3 Fe1 P1 137.53(5) . 2_666 ?
C3 Fe1 P1 152.57(5) . . ?
C3 Fe1 P2 145.27(5) . . ?
C3 Fe1 P3 102.01(5) . . ?
C3 Fe1 P4 102.05(5) . . ?
C4 Fe1 C1 67.12(6) . . ?
C4 Fe1 C2 67.27(6) . . ?
C4 Fe1 C5 39.63(6) . . ?
C4 Fe1 P1 126.24(5) . . ?
C4 Fe1 P1 98.64(5) . 2_666 ?
C4 Fe1 P2 163.64(5) . . ?
C4 Fe1 P3 139.74(5) . . ?
C4 Fe1 P4 110.07(5) . . ?
C5 Fe1 P1 87.48(5) . 2_666 ?
C5 Fe1 P1 120.18(5) . . ?
C5 Fe1 P2 124.02(5) . . ?
C5 Fe1 P3 157.53(5) . . ?
C5 Fe1 P4 144.70(5) . . ?
P1 Fe1 P1 33.03(4) . 2_666 ?
P1 Fe1 P2 77.09(3) 2_666 . ?
P1 Fe1 P2 56.38(3) . . ?
P1 Fe1 P3 79.03(3) . . ?
P1 Fe1 P3 112.00(3) 2_666 . ?
P1 Fe1 P4 79.36(4) 2_666 . ?
P1 Fe1 P4 55.89(4) . . ?
P2 Fe1 P3 54.53(3) . . ?
P2 Fe1 P4 84.89(4) . . ?
P4 Fe1 P3 54.43(4) . . ?
C57 Fe1 C1 160.71(15) . . ?
C57 Fe1 C2 121.31(15) . . ?
C57 Fe1 C3 94.07(15) . . ?
C57 Fe1 C4 103.02(15) . . ?
C57 Fe1 C5 139.65(15) . . ?
C56 Fe1 C1 93.88(14) . . ?
C56 Fe1 C2 98.18(15) . . ?
C56 Fe1 C3 133.15(16) . . ?
C56 Fe1 C4 160.99(14) . . ?
C56 Fe1 C5 124.35(14) . . ?
C56 Fe1 C57 95.0(2) . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_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 -8 1 0.0851 0.3692 -8.4288 1.1204 0.4921 0.8062 0.3283
1 0 9 0.1446 1.0606 -0.1958 9.1578 -0.2331 -0.4838 0.8436
2 -7 8 0.1333 1.5137 -6.6619 8.3774 0.1443 0.2328 0.9618
-1 7 2 0.0606 -0.6537 7.3300 2.4048 -0.4298 -0.9029 -0.0092
-8 3 4 0.0641 -7.7747 2.7132 4.1455 0.7244 -0.6861 -0.0673
1 -1 9 0.1417 1.1375 -0.6758 9.3017 -0.2130 -0.4412 0.8718
8 -3 -4 0.0584 7.8274 -2.9832 -3.5754 -0.7204 0.6821 0.1258
-1 1 -9 0.1248 -1.1350 0.6599 -9.2974 0.2136 0.4427 -0.8709

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1811899'
_audit_update_record             
;
2017-12-18 deposited with the CCDC.
2018-01-29 downloaded from the CCDC.
;
_audit_creation_date             2017-12-08
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C55 H65 As5 Fe'
_chemical_formula_sum            'C55 H65 As5 Fe'
_chemical_formula_weight         1156.52
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C55 H65 Fe As5'
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'
Fe Fe -1.1336 3.1974 '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'

_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                   13.4626(4)
_cell_length_b                   13.7448(3)
_cell_length_c                   16.0091(4)
_cell_angle_alpha                92.777(2)
_cell_angle_beta                 114.468(3)
_cell_angle_gamma                107.131(2)
_cell_volume                     2526.71(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    26501
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      70.7722
_cell_measurement_theta_min      3.4285
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.288
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.5106
_exptl_crystal_size_mid          0.3445
_exptl_crystal_size_min          0.1791
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34862
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.903
_diffrn_reflns_theta_min         3.431
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector_area_resol_mean 10.3546
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -98.00   -4.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8939  125.0000  -30.0000 94

#__ type_ start__ end____ width___ exp.time_
  2 omega  -28.00   67.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       40.8939  -37.0000   90.0000 95

#__ type_ start__ end____ width___ exp.time_
  3 omega   15.00  116.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       40.8939   37.0000  -90.0000 101

#__ type_ start__ end____ width___ exp.time_
  4 omega   67.00  158.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      101.1429   77.0000 -120.0000 91

#__ type_ start__ end____ width___ exp.time_
  5 omega   22.00  116.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      101.1429  -77.0000   60.0000 94

#__ type_ start__ end____ width___ exp.time_
  6 omega   27.00   71.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      101.1429  -45.0000  120.0000 44

#__ type_ start__ end____ width___ exp.time_
  7 omega   26.00   63.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      101.1429  -45.0000   90.0000 37

#__ type_ start__ end____ width___ exp.time_
  8 omega   22.00  135.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      101.1429  -77.0000  -90.0000 113

#__ type_ start__ end____ width___ exp.time_
  9 omega   24.00  115.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      101.1429 -109.0000 -129.0000 91

#__ type_ start__ end____ width___ exp.time_
 10 omega   18.00  158.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      101.1429  -15.0000 -120.0000 140

#__ type_ start__ end____ width___ exp.time_
 11 omega   11.00  115.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       40.8939   57.0000    0.0000 104

#__ type_ start__ end____ width___ exp.time_
 12 omega   11.00  115.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       40.8939   57.0000 -180.0000 104

#__ type_ start__ end____ width___ exp.time_
 13 omega    7.00  120.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       40.8939   77.0000   60.0000 113

#__ type_ start__ end____ width___ exp.time_
 14 omega   71.00  158.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      101.1429   30.0000  120.0000 87

#__ type_ start__ end____ width___ exp.time_
 15 omega   74.00  158.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      101.1429   45.0000  -30.0000 84

#__ type_ start__ end____ width___ exp.time_
 16 omega   71.00  158.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      101.1429   61.0000 -180.0000 87

#__ type_ start__ end____ width___ exp.time_
 17 omega   71.00  158.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      101.1429   61.0000    0.0000 87

#__ type_ start__ end____ width___ exp.time_
 18 omega   26.00  121.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      101.1429 -125.0000  -60.0000 95

#__ type_ start__ end____ width___ exp.time_
 19 omega   71.00  158.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      101.1429   61.0000   30.0000 87

#__ type_ start__ end____ width___ exp.time_
 20 omega  -70.00   33.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8939   57.0000  -60.0000 103

#__ type_ start__ end____ width___ exp.time_
 21 omega  -98.00   -2.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8939  125.0000   60.0000 96

#__ type_ start__ end____ width___ exp.time_
 22 omega    7.00  120.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       40.8939   77.0000 -120.0000 113

#__ type_ start__ end____ width___ exp.time_
 23 omega -162.00  -61.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -77.0000   60.0000 101

#__ type_ start__ end____ width___ exp.time_
 24 omega   67.00  158.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      101.1429   77.0000 -150.0000 91

#__ type_ start__ end____ width___ exp.time_
 25 omega   67.00  158.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      101.1429   77.0000  -90.0000 91

#__ type_ start__ end____ width___ exp.time_
 26 omega   67.00  158.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      101.1429   77.0000  120.0000 91
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0687456000
_diffrn_orient_matrix_UB_12      -0.1163630000
_diffrn_orient_matrix_UB_13      -0.0158126000
_diffrn_orient_matrix_UB_21      0.0259310000
_diffrn_orient_matrix_UB_22      0.0123606000
_diffrn_orient_matrix_UB_23      0.1038835000
_diffrn_orient_matrix_UB_31      -0.1120651000
_diffrn_orient_matrix_UB_32      0.0247473000
_diffrn_orient_matrix_UB_33      -0.0241311000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9430
_reflns_number_total             9516
_reflns_odcompleteness_completeness 99.63
_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, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.029
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         9516
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0292
_refine_ls_restrained_S_all      1.078
_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)+(0.0422P)²+2.7615P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0786
_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.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C53(H53A,H53B), C32(H32A,H32B), C52(H52A,H52B), C13(H13A,
 H13B), C14(H14A,H14B), C44(H44A,H44B), C22(H22A,H22B), C23(H23A,H23B),
 C42(H42A,H42B), C43(H43A,H43B), C24(H24A,H24B), C54(H54A,H54B), C33(H33A,H33B),
  C34(H34A,H34B)
2.b Me refined with riding coordinates:
 C55(H55A,H55B,H55C), C15(H15A,H15B,H15C), C25(H25A,H25B,H25C), C45(H45A,H45B,
 H45C), C35(H35A,H35B,H35C)
2.c Aromatic/amide H refined with riding coordinates:
 C27(H27), C7(H7), C28(H28), C20(H20), C47(H47), C37(H37), C11(H11), C17(H17),
 C31(H31), C30(H30), C38(H38), C48(H48), C21(H21), C40(H40), C10(H10), C8(H8),
 C18(H18), C50(H50), C41(H41), C51(H51)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.42788(2) 0.23043(2) -0.08164(2) 0.02768(7) Uani 1 1 d . . . . .
As4 As 0.52746(2) 0.17100(2) 0.04912(2) 0.02656(7) Uani 1 1 d . . . . .
As3 As 0.54679(2) 0.27278(2) 0.17867(2) 0.02584(7) Uani 1 1 d . . . . .
As2 As 0.46412(2) 0.39820(2) 0.12795(2) 0.02752(7) Uani 1 1 d . . . . .
As1 As 0.39041(2) 0.37166(2) -0.03346(2) 0.02810(7) Uani 1 1 d . . . . .
Fe1 Fe 0.35136(3) 0.21340(3) 0.03780(2) 0.01545(8) Uani 1 1 d . . . . .
C6 C 0.09364(19) 0.19567(16) -0.12829(15) 0.0164(4) Uani 1 1 d . . . . .
C46 C 0.1768(2) 0.00385(16) -0.12957(15) 0.0174(4) Uani 1 1 d . . . . .
C3 C 0.25789(18) 0.14334(16) 0.10999(14) 0.0158(4) Uani 1 1 d . . . . .
C36 C 0.29643(19) -0.02631(16) 0.08071(14) 0.0163(4) Uani 1 1 d . . . . .
C16 C 0.15705(18) 0.28113(16) 0.08237(14) 0.0159(4) Uani 1 1 d . . . . .
C27 C 0.3490(2) 0.24236(17) 0.27690(16) 0.0214(5) Uani 1 1 d . . . . .
H27 H 0.377598 0.303465 0.258658 0.026 Uiso 1 1 calc R . . . .
C7 C 0.1169(2) 0.20835(17) -0.20532(15) 0.0197(4) Uani 1 1 d . . . . .
H7 H 0.184432 0.201050 -0.203158 0.024 Uiso 1 1 calc R . . . .
C4 C 0.26191(18) 0.06398(16) 0.05075(15) 0.0159(4) Uani 1 1 d . . . . .
C28 C 0.3680(2) 0.24481(19) 0.36877(16) 0.0256(5) Uani 1 1 d . . . . .
H28 H 0.410393 0.307451 0.411499 0.031 Uiso 1 1 calc R . . . .
C12 C -0.1430(2) 0.27007(18) -0.37658(16) 0.0243(5) Uani 1 1 d . . . . .
H12A H -0.099611 0.306149 -0.408163 0.029 Uiso 1 1 calc R . . . .
H12B H -0.174221 0.317139 -0.357164 0.029 Uiso 1 1 calc R . . . .
C20 C 0.0495(2) 0.31519(18) 0.16338(16) 0.0209(4) Uani 1 1 d . . . . .
H20 H 0.011673 0.293709 0.199957 0.025 Uiso 1 1 calc R . . . .
C39 C 0.3445(2) -0.20437(17) 0.14258(16) 0.0197(4) Uani 1 1 d . . . . .
C53 C -0.0270(3) -0.31738(19) -0.39600(17) 0.0291(5) Uani 1 1 d . . . . .
H53A H 0.004393 -0.353561 -0.346368 0.035 Uiso 1 1 calc R . . . .
H53B H -0.090552 -0.302558 -0.390860 0.035 Uiso 1 1 calc R . . . .
C9 C -0.0608(2) 0.24298(17) -0.29061(15) 0.0208(5) Uani 1 1 d . . . . .
C47 C 0.2546(2) -0.03662(18) -0.14108(16) 0.0222(5) Uani 1 1 d . . . . .
H47 H 0.330845 -0.016133 -0.094496 0.027 Uiso 1 1 calc R . . . .
C37 C 0.4019(2) -0.01744(17) 0.15620(16) 0.0217(5) Uani 1 1 d . . . . .
H37 H 0.457300 0.047975 0.186919 0.026 Uiso 1 1 calc R . . . .
C26 C 0.28765(19) 0.14946(16) 0.21097(15) 0.0167(4) Uani 1 1 d . . . . .
C29 C 0.3249(2) 0.1554(2) 0.39895(16) 0.0264(5) Uani 1 1 d . . . . .
C11 C -0.00987(19) 0.20440(16) -0.13544(15) 0.0181(4) Uani 1 1 d . . . . .
H11 H -0.028385 0.194735 -0.085840 0.022 Uiso 1 1 calc R . . . .
C17 C 0.16171(19) 0.37598(17) 0.05337(15) 0.0180(4) Uani 1 1 d . . . . .
H17 H 0.198630 0.397178 0.016112 0.022 Uiso 1 1 calc R . . . .
C31 C 0.2438(2) 0.05962(17) 0.24049(15) 0.0204(4) Uani 1 1 d . . . . .
H31 H 0.202585 -0.003263 0.198034 0.024 Uiso 1 1 calc R . . . .
C1 C 0.16872(18) 0.16486(16) -0.04395(15) 0.0158(4) Uani 1 1 d . . . . .
C32 C 0.3452(3) 0.1575(2) 0.49943(17) 0.0331(6) Uani 1 1 d . . . . .
H32A H 0.427258 0.193139 0.540337 0.040 Uiso 1 1 calc R . . . .
H32B H 0.325379 0.086698 0.509396 0.040 Uiso 1 1 calc R . . . .
C30 C 0.2611(2) 0.06324(18) 0.33253(16) 0.0245(5) Uani 1 1 d . . . . .
H30 H 0.229384 0.002891 0.350240 0.029 Uiso 1 1 calc R . . . .
C49 C 0.1061(2) -0.14003(18) -0.29305(16) 0.0239(5) Uani 1 1 d . . . . .
C38 C 0.4248(2) -0.10496(18) 0.18584(16) 0.0223(5) Uani 1 1 d . . . . .
H38 H 0.495832 -0.096996 0.236010 0.027 Uiso 1 1 calc R . . . .
C5 C 0.20680(18) 0.07715(16) -0.04428(15) 0.0158(4) Uani 1 1 d . . . . .
C52 C 0.0676(2) -0.2151(2) -0.38201(17) 0.0300(5) Uani 1 1 d . . . . .
H52A H 0.134518 -0.229589 -0.380656 0.036 Uiso 1 1 calc R . . . .
H52B H 0.038955 -0.182336 -0.435061 0.036 Uiso 1 1 calc R . . . .
C48 C 0.2193(2) -0.10758(19) -0.22176(17) 0.0255(5) Uani 1 1 d . . . . .
H48 H 0.272695 -0.133793 -0.228072 0.031 Uiso 1 1 calc R . . . .
C19 C 0.05508(19) 0.41037(17) 0.13570(15) 0.0195(4) Uani 1 1 d . . . . .
C2 C 0.19936(18) 0.20513(16) 0.05144(14) 0.0157(4) Uani 1 1 d . . . . .
C13 C -0.2433(2) 0.17582(19) -0.44522(17) 0.0275(5) Uani 1 1 d . . . . .
H13A H -0.284799 0.138188 -0.412934 0.033 Uiso 1 1 calc R . . . .
H13B H -0.212168 0.130087 -0.466530 0.033 Uiso 1 1 calc R . . . .
C14 C -0.3292(2) 0.2033(2) -0.53032(17) 0.0308(6) Uani 1 1 d . . . . .
H14A H -0.364708 0.244987 -0.509663 0.037 Uiso 1 1 calc R . . . .
H14B H -0.287270 0.244634 -0.560625 0.037 Uiso 1 1 calc R . . . .
C21 C 0.09924(19) 0.25209(17) 0.13746(15) 0.0186(4) Uani 1 1 d . . . . .
H21 H 0.094218 0.188955 0.157024 0.022 Uiso 1 1 calc R . . . .
C40 C 0.2391(2) -0.21290(17) 0.06810(15) 0.0199(4) Uani 1 1 d . . . . .
H40 H 0.183219 -0.278335 0.038423 0.024 Uiso 1 1 calc R . . . .
C10 C -0.0855(2) 0.22715(17) -0.21481(16) 0.0201(4) Uani 1 1 d . . . . .
H10 H -0.154305 0.232038 -0.217862 0.024 Uiso 1 1 calc R . . . .
C8 C 0.0412(2) 0.23157(18) -0.28454(16) 0.0223(5) Uani 1 1 d . . . . .
H8 H 0.058707 0.239726 -0.334769 0.027 Uiso 1 1 calc R . . . .
C44 C 0.3853(2) -0.41824(19) 0.29242(18) 0.0275(5) Uani 1 1 d . . . . .
H44A H 0.355319 -0.476140 0.241251 0.033 Uiso 1 1 calc R . . . .
H44B H 0.469486 -0.392963 0.318772 0.033 Uiso 1 1 calc R . . . .
C18 C 0.1113(2) 0.43889(17) 0.08003(16) 0.0198(4) Uani 1 1 d . . . . .
H18 H 0.115333 0.501749 0.060079 0.024 Uiso 1 1 calc R . . . .
C22 C 0.0005(2) 0.47814(18) 0.16546(17) 0.0234(5) Uani 1 1 d . . . . .
H22A H 0.017901 0.543200 0.144308 0.028 Uiso 1 1 calc R . . . .
H22B H 0.035403 0.493825 0.233269 0.028 Uiso 1 1 calc R . . . .
C23 C -0.1312(2) 0.42845(18) 0.12725(17) 0.0236(5) Uani 1 1 d . . . . .
H23A H -0.166420 0.417809 0.059477 0.028 Uiso 1 1 calc R . . . .
H23B H -0.148749 0.360812 0.144119 0.028 Uiso 1 1 calc R . . . .
C50 C 0.0279(2) -0.10138(18) -0.28024(16) 0.0222(5) Uani 1 1 d . . . . .
H50 H -0.048886 -0.123363 -0.326098 0.027 Uiso 1 1 calc R . . . .
C42 C 0.3714(2) -0.29892(18) 0.17551(17) 0.0228(5) Uani 1 1 d . . . . .
H42A H 0.453862 -0.285200 0.196766 0.027 Uiso 1 1 calc R . . . .
H42B H 0.329564 -0.356568 0.122520 0.027 Uiso 1 1 calc R . . . .
C41 C 0.21562(19) -0.12594(17) 0.03708(15) 0.0179(4) Uani 1 1 d . . . . .
H41 H 0.144895 -0.134202 -0.013575 0.021 Uiso 1 1 calc R . . . .
C43 C 0.3407(2) -0.33179(18) 0.25408(16) 0.0221(5) Uani 1 1 d . . . . .
H43A H 0.256872 -0.355598 0.230634 0.027 Uiso 1 1 calc R . . . .
H43B H 0.374185 -0.272201 0.304418 0.027 Uiso 1 1 calc R . . . .
C24 C -0.1862(2) 0.49228(19) 0.16285(17) 0.0249(5) Uani 1 1 d . . . . .
H24A H -0.159167 0.562997 0.154365 0.030 Uiso 1 1 calc R . . . .
H24B H -0.269858 0.464196 0.125169 0.030 Uiso 1 1 calc R . . . .
C51 C 0.0624(2) -0.03055(17) -0.20024(15) 0.0192(4) Uani 1 1 d . . . . .
H51 H 0.008463 -0.005551 -0.193539 0.023 Uiso 1 1 calc R . . . .
C55 C -0.1734(3) -0.4867(2) -0.5052(2) 0.0498(9) Uani 1 1 d . . . . .
H55A H -0.200120 -0.528579 -0.565201 0.075 Uiso 1 1 calc R . . . .
H55B H -0.146705 -0.524858 -0.457011 0.075 Uiso 1 1 calc R . . . .
H55C H -0.236188 -0.468714 -0.503089 0.075 Uiso 1 1 calc R . . . .
C15 C -0.4235(3) 0.1078(3) -0.6003(2) 0.0487(8) Uani 1 1 d . . . . .
H15A H -0.475293 0.128430 -0.652410 0.073 Uiso 1 1 calc R . . . .
H15B H -0.388776 0.066959 -0.621846 0.073 Uiso 1 1 calc R . . . .
H15C H -0.466181 0.067313 -0.570905 0.073 Uiso 1 1 calc R . . . .
C25 C -0.1588(2) 0.4942(2) 0.26530(18) 0.0320(6) Uani 1 1 d . . . . .
H25A H -0.195945 0.535513 0.282931 0.048 Uiso 1 1 calc R . . . .
H25B H -0.186985 0.424652 0.274179 0.048 Uiso 1 1 calc R . . . .
H25C H -0.076183 0.523553 0.303404 0.048 Uiso 1 1 calc R . . . .
C45 C 0.3500(3) -0.4563(2) 0.3670(2) 0.0401(7) Uani 1 1 d . . . . .
H45A H 0.380121 -0.510325 0.388636 0.060 Uiso 1 1 calc R . . . .
H45B H 0.380884 -0.399704 0.418564 0.060 Uiso 1 1 calc R . . . .
H45C H 0.266698 -0.482895 0.341031 0.060 Uiso 1 1 calc R . . . .
C54 C -0.0742(3) -0.3883(2) -0.49002(19) 0.0380(7) Uani 1 1 d . . . . .
H54A H -0.101327 -0.350824 -0.539714 0.046 Uiso 1 1 calc R . . . .
H54B H -0.011841 -0.406970 -0.493635 0.046 Uiso 1 1 calc R . . . .
C33 C 0.2747(3) 0.2110(3) 0.5273(2) 0.0428(7) Uani 1 1 d . . . . .
H33A H 0.302782 0.284339 0.526323 0.051 Uiso 1 1 calc R . . . .
H33B H 0.193908 0.182262 0.480858 0.051 Uiso 1 1 calc R . . . .
C34 C 0.2816(3) 0.1992(3) 0.6240(2) 0.0440(7) Uani 1 1 d . . . . .
H34A H 0.362312 0.214575 0.668417 0.053 Uiso 1 1 calc R . . . .
H34B H 0.254555 0.249850 0.643767 0.053 Uiso 1 1 calc R . . . .
C35 C 0.2110(5) 0.0924(3) 0.6265(3) 0.0696(12) Uani 1 1 d . . . . .
H35A H 0.218923 0.090131 0.688698 0.104 Uiso 1 1 calc R . . . .
H35B H 0.130602 0.077190 0.583809 0.104 Uiso 1 1 calc R . . . .
H35C H 0.238439 0.041890 0.608478 0.104 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As5 As4 2.3093(4) . ?
As5 As1 2.3178(4) . ?
As5 Fe1 2.5111(4) . ?
As4 As3 2.3203(4) . ?
As4 Fe1 2.5420(4) . ?
As3 As2 2.3210(4) . ?
As3 Fe1 2.5131(4) . ?
As2 As1 2.3166(4) . ?
As2 Fe1 2.5293(4) . ?
As1 Fe1 2.5245(4) . ?
Fe1 C3 2.108(2) . ?
Fe1 C4 2.122(2) . ?
Fe1 C1 2.118(2) . ?
Fe1 C5 2.125(2) . ?
Fe1 C2 2.117(2) . ?
C6 C7 1.399(3) . ?
C6 C11 1.392(3) . ?
C6 C1 1.484(3) . ?
C46 C47 1.390(3) . ?
C46 C5 1.487(3) . ?
C46 C51 1.397(3) . ?
C3 C4 1.439(3) . ?
C3 C26 1.487(3) . ?
C3 C2 1.442(3) . ?
C36 C4 1.483(3) . ?
C36 C37 1.398(3) . ?
C36 C41 1.395(3) . ?
C16 C17 1.398(3) . ?
C16 C2 1.481(3) . ?
C16 C21 1.401(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.382(3) . ?
C27 C26 1.397(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.382(3) . ?
C4 C5 1.438(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.397(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C9 1.512(3) . ?
C12 C13 1.521(3) . ?
C20 H20 0.9300 . ?
C20 C19 1.393(3) . ?
C20 C21 1.382(3) . ?
C39 C38 1.390(3) . ?
C39 C40 1.391(3) . ?
C39 C42 1.511(3) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C52 1.525(4) . ?
C53 C54 1.523(3) . ?
C9 C10 1.395(3) . ?
C9 C8 1.392(3) . ?
C47 H47 0.9300 . ?
C47 C48 1.394(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.386(3) . ?
C26 C31 1.398(3) . ?
C29 C32 1.513(3) . ?
C29 C30 1.394(3) . ?
C11 H11 0.9300 . ?
C11 C10 1.380(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.393(3) . ?
C31 H31 0.9300 . ?
C31 C30 1.389(3) . ?
C1 C5 1.443(3) . ?
C1 C2 1.439(3) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.538(4) . ?
C30 H30 0.9300 . ?
C49 C52 1.514(3) . ?
C49 C48 1.391(4) . ?
C49 C50 1.389(4) . ?
C38 H38 0.9300 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C48 H48 0.9300 . ?
C19 C18 1.392(3) . ?
C19 C22 1.511(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.529(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.512(4) . ?
C21 H21 0.9300 . ?
C40 H40 0.9300 . ?
C40 C41 1.388(3) . ?
C10 H10 0.9300 . ?
C8 H8 0.9300 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C43 1.528(3) . ?
C44 C45 1.520(4) . ?
C18 H18 0.9300 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.527(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.525(3) . ?
C50 H50 0.9300 . ?
C50 C51 1.387(3) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.528(3) . ?
C41 H41 0.9300 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.522(3) . ?
C51 H51 0.9300 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C55 C54 1.518(4) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.532(4) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.509(5) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?

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 As1 108.434(15) . . ?
As4 As5 Fe1 63.491(12) . . ?
As1 As5 Fe1 62.889(12) . . ?
As5 As4 As3 107.607(14) . . ?
As5 As4 Fe1 62.126(12) . . ?
As3 As4 Fe1 62.044(12) . . ?
As4 As3 As2 108.291(14) . . ?
As4 As3 Fe1 63.314(12) . . ?
As2 As3 Fe1 62.950(12) . . ?
As3 As2 Fe1 62.239(12) . . ?
As1 As2 As3 107.698(15) . . ?
As1 As2 Fe1 62.612(12) . . ?
As5 As1 Fe1 62.300(12) . . ?
As2 As1 As5 107.939(14) . . ?
As2 As1 Fe1 62.822(12) . . ?
As5 Fe1 As4 54.383(11) . . ?
As5 Fe1 As3 96.081(15) . . ?
As5 Fe1 As2 96.071(14) . . ?
As5 Fe1 As1 54.810(12) . . ?
As3 Fe1 As4 54.642(12) . . ?
As3 Fe1 As2 54.812(12) . . ?
As3 Fe1 As1 96.034(14) . . ?
As2 Fe1 As4 95.766(14) . . ?
As1 Fe1 As4 95.612(14) . . ?
As1 Fe1 As2 54.565(12) . . ?
C3 Fe1 As5 159.06(6) . . ?
C3 Fe1 As4 120.94(6) . . ?
C3 Fe1 As3 95.05(6) . . ?
C3 Fe1 As2 104.83(6) . . ?
C3 Fe1 As1 141.07(6) . . ?
C3 Fe1 C4 39.76(8) . . ?
C3 Fe1 C1 66.92(8) . . ?
C3 Fe1 C5 66.63(8) . . ?
C3 Fe1 C2 39.92(8) . . ?
C4 Fe1 As5 119.78(6) . . ?
C4 Fe1 As4 95.13(6) . . ?
C4 Fe1 As3 105.01(6) . . ?
C4 Fe1 As2 141.82(6) . . ?
C4 Fe1 As1 158.88(6) . . ?
C4 Fe1 C5 39.59(8) . . ?
C1 Fe1 As5 103.60(6) . . ?
C1 Fe1 As4 141.18(6) . . ?
C1 Fe1 As3 160.23(6) . . ?
C1 Fe1 As2 119.99(6) . . ?
C1 Fe1 As1 93.73(6) . . ?
C1 Fe1 C4 66.80(8) . . ?
C1 Fe1 C5 39.75(8) . . ?
C5 Fe1 As5 93.94(6) . . ?
C5 Fe1 As4 104.70(6) . . ?
C5 Fe1 As3 141.61(6) . . ?
C5 Fe1 As2 159.39(6) . . ?
C5 Fe1 As1 119.71(6) . . ?
C2 Fe1 As5 140.51(6) . . ?
C2 Fe1 As4 160.42(6) . . ?
C2 Fe1 As3 120.83(6) . . ?
C2 Fe1 As2 94.62(6) . . ?
C2 Fe1 As1 103.93(6) . . ?
C2 Fe1 C4 66.77(8) . . ?
C2 Fe1 C1 39.72(8) . . ?
C2 Fe1 C5 66.57(8) . . ?
C7 C6 C1 123.0(2) . . ?
C11 C6 C7 117.6(2) . . ?
C11 C6 C1 119.17(19) . . ?
C47 C46 C5 123.7(2) . . ?
C47 C46 C51 117.9(2) . . ?
C51 C46 C5 118.3(2) . . ?
C4 C3 Fe1 70.62(12) . . ?
C4 C3 C26 126.27(19) . . ?
C4 C3 C2 108.13(18) . . ?
C26 C3 Fe1 133.28(15) . . ?
C2 C3 Fe1 70.38(12) . . ?
C2 C3 C26 124.66(19) . . ?
C37 C36 C4 123.55(19) . . ?
C41 C36 C4 118.56(19) . . ?
C41 C36 C37 117.6(2) . . ?
C17 C16 C2 124.26(19) . . ?
C17 C16 C21 117.7(2) . . ?
C21 C16 C2 117.81(19) . . ?
C28 C27 H27 119.5 . . ?
C28 C27 C26 121.0(2) . . ?
C26 C27 H27 119.5 . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 121.0(2) . . ?
C8 C7 H7 119.5 . . ?
C3 C4 Fe1 69.62(12) . . ?
C3 C4 C36 125.32(19) . . ?
C36 C4 Fe1 134.08(15) . . ?
C5 C4 Fe1 70.34(12) . . ?
C5 C4 C3 107.86(18) . . ?
C5 C4 C36 125.90(19) . . ?
C27 C28 H28 119.2 . . ?
C27 C28 C29 121.5(2) . . ?
C29 C28 H28 119.2 . . ?
H12A C12 H12B 107.7 . . ?
C9 C12 H12A 108.9 . . ?
C9 C12 H12B 108.9 . . ?
C9 C12 C13 113.32(19) . . ?
C13 C12 H12A 108.9 . . ?
C13 C12 H12B 108.9 . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C21 C20 C19 121.2(2) . . ?
C38 C39 C40 117.3(2) . . ?
C38 C39 C42 121.0(2) . . ?
C40 C39 C42 121.7(2) . . ?
H53A C53 H53B 107.7 . . ?
C52 C53 H53A 108.9 . . ?
C52 C53 H53B 108.9 . . ?
C54 C53 H53A 108.9 . . ?
C54 C53 H53B 108.9 . . ?
C54 C53 C52 113.4(2) . . ?
C10 C9 C12 121.0(2) . . ?
C8 C9 C12 121.4(2) . . ?
C8 C9 C10 117.5(2) . . ?
C46 C47 H47 119.7 . . ?
C46 C47 C48 120.6(2) . . ?
C48 C47 H47 119.7 . . ?
C36 C37 H37 119.6 . . ?
C38 C37 C36 120.8(2) . . ?
C38 C37 H37 119.6 . . ?
C27 C26 C3 123.30(19) . . ?
C27 C26 C31 117.9(2) . . ?
C31 C26 C3 118.61(19) . . ?
C28 C29 C32 121.8(2) . . ?
C30 C29 C28 117.4(2) . . ?
C30 C29 C32 120.8(2) . . ?
C6 C11 H11 119.4 . . ?
C10 C11 C6 121.2(2) . . ?
C10 C11 H11 119.4 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.3(2) . . ?
C18 C17 H17 119.8 . . ?
C26 C31 H31 119.6 . . ?
C30 C31 C26 120.7(2) . . ?
C30 C31 H31 119.6 . . ?
C6 C1 Fe1 132.87(15) . . ?
C5 C1 Fe1 70.39(12) . . ?
C5 C1 C6 125.35(19) . . ?
C2 C1 Fe1 70.11(12) . . ?
C2 C1 C6 126.05(19) . . ?
C2 C1 C5 107.82(18) . . ?
C29 C32 H32A 108.7 . . ?
C29 C32 H32B 108.7 . . ?
C29 C32 C33 114.1(2) . . ?
H32A C32 H32B 107.6 . . ?
C33 C32 H32A 108.7 . . ?
C33 C32 H32B 108.7 . . ?
C29 C30 H30 119.3 . . ?
C31 C30 C29 121.5(2) . . ?
C31 C30 H30 119.3 . . ?
C48 C49 C52 121.8(2) . . ?
C50 C49 C52 120.4(2) . . ?
C50 C49 C48 117.8(2) . . ?
C39 C38 H38 119.1 . . ?
C37 C38 C39 121.8(2) . . ?
C37 C38 H38 119.1 . . ?
C46 C5 Fe1 133.06(15) . . ?
C4 C5 Fe1 70.07(12) . . ?
C4 C5 C46 126.07(19) . . ?
C4 C5 C1 108.21(18) . . ?
C1 C5 Fe1 69.85(12) . . ?
C1 C5 C46 125.04(19) . . ?
C53 C52 H52A 108.9 . . ?
C53 C52 H52B 108.9 . . ?
C49 C52 C53 113.5(2) . . ?
C49 C52 H52A 108.9 . . ?
C49 C52 H52B 108.9 . . ?
H52A C52 H52B 107.7 . . ?
C47 C48 H48 119.3 . . ?
C49 C48 C47 121.4(2) . . ?
C49 C48 H48 119.3 . . ?
C20 C19 C22 120.1(2) . . ?
C18 C19 C20 117.5(2) . . ?
C18 C19 C22 122.4(2) . . ?
C3 C2 Fe1 69.70(12) . . ?
C3 C2 C16 124.96(18) . . ?
C16 C2 Fe1 135.26(15) . . ?
C1 C2 Fe1 70.17(12) . . ?
C1 C2 C3 107.97(18) . . ?
C1 C2 C16 125.92(19) . . ?
C12 C13 H13A 108.9 . . ?
C12 C13 H13B 108.9 . . ?
C12 C13 C14 113.4(2) . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 H13A 108.9 . . ?
C14 C13 H13B 108.9 . . ?
C13 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 C13 112.2(2) . . ?
C15 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
C16 C21 H21 119.3 . . ?
C20 C21 C16 121.5(2) . . ?
C20 C21 H21 119.3 . . ?
C39 C40 H40 119.3 . . ?
C41 C40 C39 121.5(2) . . ?
C41 C40 H40 119.3 . . ?
C9 C10 H10 119.3 . . ?
C11 C10 C9 121.4(2) . . ?
C11 C10 H10 119.3 . . ?
C7 C8 C9 121.3(2) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
H44A C44 H44B 107.8 . . ?
C43 C44 H44A 109.0 . . ?
C43 C44 H44B 109.0 . . ?
C45 C44 H44A 109.0 . . ?
C45 C44 H44B 109.0 . . ?
C45 C44 C43 112.9(2) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 C17 121.9(2) . . ?
C19 C18 H18 119.1 . . ?
C19 C22 H22A 108.9 . . ?
C19 C22 H22B 108.9 . . ?
C19 C22 C23 113.51(19) . . ?
H22A C22 H22B 107.7 . . ?
C23 C22 H22A 108.9 . . ?
C23 C22 H22B 108.9 . . ?
C22 C23 H23A 108.7 . . ?
C22 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
C24 C23 C22 114.06(19) . . ?
C24 C23 H23A 108.7 . . ?
C24 C23 H23B 108.7 . . ?
C49 C50 H50 119.4 . . ?
C51 C50 C49 121.1(2) . . ?
C51 C50 H50 119.4 . . ?
C39 C42 H42A 108.5 . . ?
C39 C42 H42B 108.5 . . ?
C39 C42 C43 115.19(19) . . ?
H42A C42 H42B 107.5 . . ?
C43 C42 H42A 108.5 . . ?
C43 C42 H42B 108.5 . . ?
C36 C41 H41 119.5 . . ?
C40 C41 C36 121.0(2) . . ?
C40 C41 H41 119.5 . . ?
C44 C43 H43A 109.2 . . ?
C44 C43 H43B 109.2 . . ?
C42 C43 C44 111.98(19) . . ?
C42 C43 H43A 109.2 . . ?
C42 C43 H43B 109.2 . . ?
H43A C43 H43B 107.9 . . ?
C23 C24 H24A 108.8 . . ?
C23 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C25 C24 C23 113.9(2) . . ?
C25 C24 H24A 108.8 . . ?
C25 C24 H24B 108.8 . . ?
C46 C51 H51 119.4 . . ?
C50 C51 C46 121.1(2) . . ?
C50 C51 H51 119.4 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C53 C54 H54A 109.1 . . ?
C53 C54 H54B 109.1 . . ?
C55 C54 C53 112.7(2) . . ?
C55 C54 H54A 109.1 . . ?
C55 C54 H54B 109.1 . . ?
H54A C54 H54B 107.8 . . ?
C32 C33 H33A 108.8 . . ?
C32 C33 H33B 108.8 . . ?
H33A C33 H33B 107.7 . . ?
C34 C33 C32 114.0(3) . . ?
C34 C33 H33A 108.8 . . ?
C34 C33 H33B 108.8 . . ?
C33 C34 H34A 108.8 . . ?
C33 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
C35 C34 C33 113.6(3) . . ?
C35 C34 H34A 108.8 . . ?
C35 C34 H34B 108.8 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_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 8 1 0.0736 -0.0111 8.0003 1.0077 -0.9461 0.2033 0.1749
0 -1 10 0.1479 -0.0062 -1.0042 9.9970 -0.0408 1.0260 -0.2654
-8 3 8 0.1670 -8.0049 2.9977 7.9996 0.0750 0.6605 0.7782
8 -3 -8 0.1670 8.0049 -2.9977 -7.9996 -0.0750 -0.6605 -0.7782
-2 3 -8 0.1833 -1.9967 3.0037 -7.9959 -0.0858 -0.8453 0.4910
1 -8 -3 0.0948 1.0119 -7.9995 -3.0071 0.9088 -0.3850 -0.2388
4 2 -10 0.1328 4.0024 2.0039 -9.9951 -0.3503 -0.9098 -0.1577
-1 -8 0 0.1017 -0.9891 -8.0006 -0.0081 0.9991 -0.1254 -0.0870
-5 0 -4 0.1936 -4.9939 0.0021 -4.0003 0.4063 -0.5450 0.6562
8 -4 -1 0.2381 8.0010 -4.0007 -1.0020 -0.0687 0.0539 -0.9715
1 -4 -8 0.1229 1.0105 -3.9972 -8.0021 0.5222 -0.8545 -0.0191
6 -8 -4 0.1310 6.0096 -7.9996 -4.0058 0.5811 -0.3592 -0.7748

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2b
_database_code_depnum_ccdc_archive 'CCDC 1811900'
_audit_update_record             
;
2017-12-18 deposited with the CCDC.
2018-01-29 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT770_srt                 
;
PROBLEM: Suspect C-H Bond in CIF:  C42      --H42B      .       1.50 Ang.  
RESPONSE: These bonds are imaginary, and are caused by the disorder of the 
C atoms of diordered nBu groups. These H atoms belong to different parts
of the disordered CH2 fragments.
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C110.15 H130.30 As4 Cl0.30 Fe2'
_chemical_formula_weight         1876.25

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'
Cl Cl 0.3639 0.7018 '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'
As As -0.9300 1.0051 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   26.8253(5)
_cell_length_b                   24.5770(5)
_cell_length_c                   28.7258(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     18938.5(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    123.01(11)
_cell_measurement_reflns_used    15802
_cell_measurement_theta_min      3.7340
_cell_measurement_theta_max      73.2480

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_F_000             7842
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.348
_exptl_crystal_size_mid          0.256
_exptl_crystal_size_min          0.211
_exptl_absorpt_coefficient_mu    4.436
_shelx_estimated_absorpt_T_min   0.307
_shelx_estimated_absorpt_T_max   0.455
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 1 0.1306
0 -1 -1 0.1306
-1 1 1 0.1631
1 -1 -1 0.1631
0 1 0 0.1951
0 -1 0 0.1531
-1 0 0 0.1304
1 0 0 0.1254
0 1 -1 0.1774
0 0 -1 0.1017
0 0 1 0.1097
1 -3 5 0.1394
3 -5 3 0.1354
-5 -2 1 0.1627
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
0.0025 1.0013 0.9976 -0.0350 -0.0719 -0.0202
-0.0025 -1.0013 -0.9976 0.0350 0.0719 0.0202
-0.9972 1.0030 0.9968 -0.0308 -0.0893 0.0344
0.9972 -1.0030 -0.9968 0.0308 0.0893 -0.0344
0.0017 1.0005 -0.0017 0.0165 -0.0572 -0.0196
-0.0017 -1.0005 0.0017 -0.0165 0.0572 0.0196
-0.9997 0.0017 -0.0008 0.0043 -0.0175 0.0545
0.9997 -0.0017 0.0008 -0.0043 0.0175 -0.0545
0.0010 0.9998 -1.0009 0.0681 -0.0426 -0.0191
-0.0007 -0.0008 -0.9992 0.0516 0.0146 0.0006
0.0007 0.0008 0.9992 -0.0516 -0.0146 -0.0006
0.9982 -2.9994 5.0020 -0.3117 0.1158 0.0015
2.9926 -5.0053 3.0085 -0.2502 0.2945 -0.0672
-5.0013 -1.9919 0.9985 -0.0633 0.0125 0.3114
_exptl_absorpt_correction_T_min  0.337
_exptl_absorpt_correction_T_max  0.499
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.687
_oxdiff_exptl_absorpt_empirical_full_max 1.346
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.3546
_diffrn_reflns_number            55070
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.754
_diffrn_reflns_theta_max         74.135
_diffrn_reflns_theta_full        67.500
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             18522
_reflns_number_gt                12727
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999)'
_computing_publication_material  ?

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0962P)²+9.9497P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18522
_refine_ls_number_parameters     1207
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0589
_refine_ls_wR_factor_ref         0.1751
_refine_ls_wR_factor_gt          0.1647
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.75237(2) 0.54545(2) 0.49549(2) 0.03530(14) Uani 1 1 d . . . . .
Fe2 Fe 0.75416(2) 0.68953(2) 0.49547(2) 0.03417(14) Uani 1 1 d . . . . .
As1 As 0.80771(2) 0.61587(2) 0.46787(2) 0.04406(13) Uani 1 1 d . . . . .
As2 As 0.78293(2) 0.61815(2) 0.54932(2) 0.04707(13) Uani 1 1 d . . . . .
As3 As 0.69695(2) 0.61768(2) 0.52740(2) 0.05175(14) Uani 1 1 d . . . . .
As4 As 0.71930(2) 0.61864(2) 0.44578(2) 0.04898(14) Uani 1 1 d . . . . .
C1 C 0.79542(15) 0.47661(15) 0.50582(13) 0.0389(8) Uani 1 1 d . . . . .
C2 C 0.75458(15) 0.47753(15) 0.53873(13) 0.0393(8) Uani 1 1 d . . . . .
C3 C 0.70873(15) 0.47771(15) 0.51320(13) 0.0397(8) Uani 1 1 d . . . . .
C4 C 0.72054(15) 0.47663(15) 0.46407(13) 0.0391(8) Uani 1 1 d . . . . .
C5 C 0.77436(14) 0.47595(15) 0.45972(13) 0.0373(8) Uani 1 1 d . . . . .
C6 C 0.84850(15) 0.47133(15) 0.51821(13) 0.0390(8) Uani 1 1 d . . . . .
C7 C 0.87805(17) 0.43088(18) 0.49891(15) 0.0492(10) Uani 1 1 d . . . . .
H7 H 0.8640 0.4066 0.4767 0.059 Uiso 1 1 calc R U . . .
C8 C 0.87040(17) 0.50437(16) 0.55205(15) 0.0488(10) Uani 1 1 d . . . . .
H8 H 0.8508 0.5316 0.5668 0.059 Uiso 1 1 calc R U . . .
C9 C 0.92820(19) 0.4252(2) 0.51159(19) 0.0651(13) Uani 1 1 d . . . . .
H9 H 0.9476 0.3970 0.4980 0.078 Uiso 1 1 calc R U . . .
C10 C 0.91941(19) 0.49858(19) 0.56461(19) 0.0614(12) Uani 1 1 d . . . . .
H10 H 0.9329 0.5214 0.5882 0.074 Uiso 1 1 calc R U . . .
C11 C 0.94981(19) 0.4597(2) 0.5434(2) 0.0691(14) Uani 1 1 d . . . . .
C12 C 1.0042(2) 0.4543(3) 0.5568(3) 0.109(3) Uani 1 1 d . . . . .
H12A H 1.0242 0.4514 0.5279 0.131 Uiso 1 1 calc R U . . .
H12B H 1.0145 0.4882 0.5728 0.131 Uiso 1 1 calc R U . . .
C13 C 1.0169(3) 0.4086(4) 0.5867(4) 0.146(4) Uani 1 1 d . . . . .
H13F H 1.0148 0.3761 0.5652 0.176 Uiso 0.3 1 d . U P A 2
H13D H 0.9869 0.4027 0.6028 0.176 Uiso 0.575 1 d . U P B 2
H13A H 1.0528 0.4020 0.5872 0.176 Uiso 0.7 1 d . U P C 1
H13B H 1.0025 0.3743 0.5735 0.176 Uiso 0.425 1 d . U P D 1
C14 C 0.9964(6) 0.4223(7) 0.6329(5) 0.074(4) Uiso 0.425 1 d . . P E 1
H14A H 1.0047 0.4603 0.6413 0.089 Uiso 0.425 1 calc R U P E 1
H14B H 0.9596 0.4182 0.6330 0.089 Uiso 0.425 1 calc R U P E 1
C15 C 1.0192(7) 0.3843(8) 0.6661(7) 0.110(6) Uiso 0.425 1 d . . P E 1
H15A H 1.0164 0.3471 0.6540 0.165 Uiso 0.425 1 calc R U P E 1
H15B H 1.0020 0.3868 0.6961 0.165 Uiso 0.425 1 calc R U P E 1
H15C H 1.0544 0.3936 0.6702 0.165 Uiso 0.425 1 calc R U P E 1
C14A C 1.0530(9) 0.3819(10) 0.6200(9) 0.090(7) Uiso 0.275 1 d . . P E 2
H14C H 1.0796 0.3683 0.5992 0.108 Uiso 0.275 1 calc R U P E 2
H14D H 1.0680 0.4133 0.6365 0.108 Uiso 0.275 1 calc R U P E 2
C15A C 1.0502(10) 0.3395(11) 0.6567(10) 0.104(8) Uiso 0.275 1 d . . P E 2
H15D H 1.0483 0.3569 0.6873 0.156 Uiso 0.275 1 calc R U P E 2
H15E H 1.0800 0.3165 0.6552 0.156 Uiso 0.275 1 calc R U P E 2
H15F H 1.0205 0.3171 0.6517 0.156 Uiso 0.275 1 calc R U P E 2
C14B C 0.9971(8) 0.3931(9) 0.6256(7) 0.072(5) Uiso 0.3 1 d . . P E 3
H14E H 1.0114 0.3576 0.6346 0.086 Uiso 0.3 1 calc R U P E 3
H14F H 0.9608 0.3882 0.6211 0.086 Uiso 0.3 1 calc R U P E 3
C15B C 1.0060(12) 0.4347(13) 0.6653(12) 0.141(11) Uiso 0.3 1 d . . P E 3
H15G H 1.0382 0.4527 0.6606 0.212 Uiso 0.3 1 calc R U P E 3
H15H H 1.0060 0.4157 0.6953 0.212 Uiso 0.3 1 calc R U P E 3
H15I H 0.9793 0.4620 0.6650 0.212 Uiso 0.3 1 calc R U P E 3
C16 C 0.75948(17) 0.47355(16) 0.59002(13) 0.0454(9) Uani 1 1 d . . . . .
C17 C 0.78881(17) 0.43274(17) 0.60930(14) 0.0492(10) Uani 1 1 d . . . . .
H17 H 0.8070 0.4091 0.5894 0.059 Uiso 1 1 calc R U . . .
C18 C 0.73338(19) 0.50729(18) 0.62054(15) 0.0550(11) Uani 1 1 d . . . . .
H18 H 0.7132 0.5357 0.6085 0.066 Uiso 1 1 calc R U . . .
C19 C 0.79193(19) 0.4259(2) 0.65720(15) 0.0579(12) Uani 1 1 d . . . . .
H19 H 0.8124 0.3978 0.6693 0.070 Uiso 1 1 calc R U . . .
C20 C 0.7366(2) 0.4997(2) 0.66831(16) 0.0666(15) Uani 1 1 d . . . . .
H20 H 0.7183 0.5230 0.6884 0.080 Uiso 1 1 calc R U . . .
C21 C 0.7661(2) 0.4588(2) 0.68771(16) 0.0633(14) Uani 1 1 d . . . . .
C22 C 0.7675(2) 0.4510(2) 0.73984(16) 0.0760(17) Uani 1 1 d . . . . .
H22A H 0.7647 0.4870 0.7552 0.091 Uiso 1 1 calc R U . . .
H22B H 0.8001 0.4351 0.7487 0.091 Uiso 1 1 calc R U . . .
C23 C 0.72625(19) 0.4145(2) 0.75737(14) 0.0568(12) Uani 1 1 d . . . . .
H23A H 0.7316 0.3773 0.7453 0.068 Uiso 1 1 calc R U . . .
H23B H 0.6940 0.4278 0.7450 0.068 Uiso 1 1 calc R U . . .
C24 C 0.7234(2) 0.4125(2) 0.81054(15) 0.0627(13) Uani 1 1 d . . . . .
H24A H 0.7549 0.3973 0.8229 0.075 Uiso 1 1 calc R U . . .
H24B H 0.7197 0.4499 0.8228 0.075 Uiso 1 1 calc R U . . .
C25 C 0.6801(2) 0.3781(3) 0.82767(18) 0.0819(17) Uani 1 1 d . . . . .
H25A H 0.6787 0.3794 0.8617 0.123 Uiso 1 1 calc R U . . .
H25B H 0.6847 0.3403 0.8176 0.123 Uiso 1 1 calc R U . . .
H25C H 0.6488 0.3922 0.8147 0.123 Uiso 1 1 calc R U . . .
C26 C 0.65794(15) 0.47460(16) 0.53356(14) 0.0431(9) Uani 1 1 d . . . . .
C27 C 0.64789(17) 0.43624(18) 0.56833(15) 0.0504(10) Uani 1 1 d . . . . .
H27 H 0.6739 0.4135 0.5794 0.061 Uiso 1 1 calc R U . . .
C28 C 0.61847(16) 0.50628(18) 0.51751(16) 0.0505(10) Uani 1 1 d . . . . .
H28 H 0.6240 0.5321 0.4934 0.061 Uiso 1 1 calc R U . . .
C29 C 0.60036(19) 0.4310(2) 0.58683(17) 0.0627(13) Uani 1 1 d . . . . .
H29 H 0.5946 0.4049 0.6106 0.075 Uiso 1 1 calc R U . . .
C30 C 0.57066(17) 0.50048(19) 0.53649(18) 0.0579(12) Uani 1 1 d . . . . .
H30 H 0.5442 0.5225 0.5252 0.069 Uiso 1 1 calc R U . . .
C31 C 0.56141(19) 0.4628(2) 0.57167(18) 0.0626(13) Uani 1 1 d . . . . .
C32 C 0.50911(19) 0.4573(2) 0.5924(2) 0.0741(16) Uani 1 1 d . . . . .
H32A H 0.5119 0.4509 0.6264 0.089 Uiso 1 1 calc R U . . .
H32B H 0.4907 0.4918 0.5878 0.089 Uiso 1 1 calc R U . . .
C33 C 0.48001(18) 0.4110(2) 0.5704(2) 0.0670(14) Uani 1 1 d . . . . .
H33A H 0.4971 0.3762 0.5773 0.080 Uiso 1 1 calc R U . . .
H33B H 0.4797 0.4159 0.5362 0.080 Uiso 1 1 calc R U . . .
C34 C 0.4256(2) 0.4079(3) 0.5883(2) 0.0854(19) Uani 1 1 d . . . . .
H34A H 0.4107 0.4447 0.5873 0.102 Uiso 1 1 calc R U . . .
H34B H 0.4061 0.3841 0.5673 0.102 Uiso 1 1 calc R U . . .
C35 C 0.4223(3) 0.3864(3) 0.6367(3) 0.109(3) Uani 1 1 d . . . . .
H35A H 0.3875 0.3872 0.6470 0.163 Uiso 1 1 calc R U . . .
H35B H 0.4425 0.4091 0.6575 0.163 Uiso 1 1 calc R U . . .
H35C H 0.4346 0.3489 0.6374 0.163 Uiso 1 1 calc R U . . .
C36 C 0.68408(14) 0.47138(15) 0.42593(13) 0.0392(8) Uani 1 1 d . . . . .
C37 C 0.64568(15) 0.43332(16) 0.42948(15) 0.0460(9) Uani 1 1 d . . . . .
H37 H 0.6428 0.4116 0.4567 0.055 Uiso 1 1 calc R U . . .
C38 C 0.68744(16) 0.50120(17) 0.38409(14) 0.0465(9) Uani 1 1 d . . . . .
H38 H 0.7136 0.5268 0.3802 0.056 Uiso 1 1 calc R U . . .
C39 C 0.61143(17) 0.4270(2) 0.39312(18) 0.0601(13) Uani 1 1 d . . . . .
H39 H 0.5854 0.4010 0.3963 0.072 Uiso 1 1 calc R U . . .
C40 C 0.65337(19) 0.4938(2) 0.34881(16) 0.0587(12) Uani 1 1 d . . . . .
H40 H 0.6568 0.5144 0.3210 0.070 Uiso 1 1 calc R U . . .
C41 C 0.6144(2) 0.4574(2) 0.35268(18) 0.0673(14) Uani 1 1 d . . . . .
C42 C 0.5747(5) 0.4590(5) 0.3124(4) 0.055(2) Uani 0.55 1 d . . P F .
H42E H 0.5844 0.4890 0.2899 0.066 Uiso 0.55 1 d . U P . .
H42F H 0.5426 0.4690 0.3234 0.066 Uiso 0.55 1 d . U P . .
C43 C 0.5715(9) 0.4053(11) 0.2906(9) 0.086(7) Uiso 0.3 1 d . . P F 1
H43A H 0.5806 0.3788 0.3069 0.103 Uiso 0.3 1 d . U P G 1
H43B H 0.6094 0.4100 0.2658 0.103 Uiso 0.3 1 d . U P H 1
C44 C 0.5299(9) 0.4001(10) 0.2539(8) 0.088(6) Uiso 0.3 1 d . . P F 1
H44A H 0.5054 0.4290 0.2611 0.105 Uiso 0.3 1 calc R U P F 1
H44B H 0.5453 0.4101 0.2237 0.105 Uiso 0.3 1 calc R U P F 1
C45 C 0.5001(12) 0.3492(14) 0.2449(12) 0.138(11) Uiso 0.3 1 d . . P F 1
H45A H 0.4760 0.3561 0.2200 0.207 Uiso 0.3 1 calc R U P F 1
H45B H 0.5225 0.3197 0.2357 0.207 Uiso 0.3 1 calc R U P F 1
H45C H 0.4823 0.3388 0.2734 0.207 Uiso 0.3 1 calc R U P F 1
C42A C 0.5887(12) 0.4386(14) 0.3110(11) 0.059(8) Uiso 0.21 1 d . . P F 2
H42A H 0.5541 0.4319 0.3180 0.070 Uiso 0.21 1 d . U P I 2
H42B H 0.6037 0.4105 0.2963 0.070 Uiso 0.21 1 d . U P J 2
C43A C 0.5928(10) 0.4826(12) 0.2712(10) 0.070(7) Uiso 0.21 1 d . . P F 2
H43E H 0.6234 0.4855 0.2682 0.084 Uiso 0.21 1 d . U P K 2
H43F H 0.5855 0.5307 0.2833 0.084 Uiso 0.21 1 d . U P L 2
C44A C 0.5504(11) 0.4699(13) 0.2321(11) 0.076(8) Uiso 0.21 1 d . . P F 2
H44C H 0.5552 0.4328 0.2194 0.091 Uiso 0.21 1 calc R U P F 2
H44D H 0.5169 0.4718 0.2465 0.091 Uiso 0.21 1 calc R U P F 2
C45A C 0.5543(15) 0.5096(16) 0.1951(14) 0.113(12) Uiso 0.21 1 d . . P F 2
H45D H 0.5239 0.5088 0.1762 0.170 Uiso 0.21 1 calc R U P F 2
H45E H 0.5831 0.5009 0.1754 0.170 Uiso 0.21 1 calc R U P F 2
H45F H 0.5586 0.5459 0.2085 0.170 Uiso 0.21 1 calc R U P F 2
C43B C 0.5886(12) 0.4445(15) 0.2719(11) 0.104(9) Uiso 0.25 1 d . . P F 3
H43C H 0.6062 0.4092 0.2750 0.125 Uiso 0.25 1 calc R U P F 3
H43D H 0.6135 0.4714 0.2608 0.125 Uiso 0.25 1 calc R U P F 3
C44B C 0.5460(12) 0.4375(14) 0.2304(11) 0.099(9) Uiso 0.25 1 d . . P F 3
H44E H 0.5365 0.3986 0.2296 0.118 Uiso 0.25 1 calc R U P F 3
H44F H 0.5161 0.4580 0.2406 0.118 Uiso 0.25 1 calc R U P F 3
C45B C 0.5543(9) 0.4509(10) 0.1910(8) 0.065(6) Uiso 0.25 1 d . . P F 3
H45G H 0.5234 0.4634 0.1763 0.097 Uiso 0.25 1 calc R U P F 3
H45H H 0.5676 0.4197 0.1737 0.097 Uiso 0.25 1 calc R U P F 3
H45I H 0.5788 0.4805 0.1908 0.097 Uiso 0.25 1 calc R U P F 3
C42C C 0.5681(8) 0.4380(10) 0.3263(7) 0.045(5) Uiso 0.24 1 d . . P F 4
H42C H 0.5479 0.4745 0.2915 0.054 Uiso 0.24 1 d . U P M 4
H42D H 0.5396 0.4414 0.3458 0.054 Uiso 0.24 1 d . U P N 4
C43C C 0.5653(7) 0.3859(9) 0.3034(7) 0.048(4) Uiso 0.24 1 d . . P F 4
H43G H 0.5626 0.3738 0.3324 0.058 Uiso 0.24 1 d . U P O 4
H43H H 0.5947 0.3766 0.2878 0.058 Uiso 0.24 1 d . U P P 4
C44C C 0.5226(9) 0.3728(10) 0.2765(9) 0.070(6) Uiso 0.24 1 d . . P F 4
H44G H 0.5170 0.4031 0.2543 0.084 Uiso 0.24 1 calc R U P F 4
H44H H 0.4936 0.3721 0.2978 0.084 Uiso 0.24 1 calc R U P F 4
C45C C 0.5223(11) 0.3216(11) 0.2496(10) 0.084(7) Uiso 0.24 1 d . . P F 4
H45J H 0.4881 0.3132 0.2398 0.126 Uiso 0.24 1 calc R U P F 4
H45K H 0.5350 0.2919 0.2690 0.126 Uiso 0.24 1 calc R U P F 4
H45L H 0.5434 0.3256 0.2220 0.126 Uiso 0.24 1 calc R U P F 4
C1S C 0.5993(12) 0.5028(14) 0.1760(11) 0.058(8) Uiso 0.15 1 d . . P Q 4
H1SA H 0.6343 0.4900 0.1769 0.070 Uiso 0.15 1 calc R U P Q 4
H1SB H 0.5955 0.5269 0.1486 0.070 Uiso 0.15 1 calc R U P Q 4
Cl1 Cl 0.5864(4) 0.5386(4) 0.2257(4) 0.083(3) Uiso 0.15 1 d . . P Q 4
Cl2 Cl 0.5573(4) 0.4438(4) 0.1700(4) 0.076(3) Uiso 0.15 1 d . . P Q 4
C46 C 0.80225(14) 0.46783(14) 0.41556(13) 0.0373(8) Uani 1 1 d . . . . .
C47 C 0.78588(15) 0.42855(16) 0.38385(13) 0.0421(9) Uani 1 1 d . . . . .
H47 H 0.7549 0.4107 0.3889 0.051 Uiso 1 1 calc R U . . .
C48 C 0.84756(15) 0.49380(16) 0.40635(14) 0.0445(9) Uani 1 1 d . . . . .
H48 H 0.8590 0.5215 0.4268 0.053 Uiso 1 1 calc R U . . .
C49 C 0.81412(18) 0.41534(19) 0.34519(15) 0.0532(11) Uani 1 1 d . . . . .
H49 H 0.8018 0.3891 0.3238 0.064 Uiso 1 1 calc R U . . .
C50 C 0.87602(18) 0.4800(2) 0.36817(17) 0.0591(12) Uani 1 1 d . . . . .
H50 H 0.9068 0.4981 0.3629 0.071 Uiso 1 1 calc R U . . .
C51 C 0.8601(2) 0.4394(2) 0.33674(16) 0.0633(13) Uani 1 1 d . . . . .
C52 C 0.8888(10) 0.4286(10) 0.2920(7) 0.070 Uiso 0.34 1 d . U P R 1
H52A H 0.8983 0.3897 0.2920 0.076 Uiso 0.34 1 calc R U P R 1
H52B H 0.9201 0.4499 0.2935 0.076 Uiso 0.34 1 calc R U P R 1
C53 C 0.8632(7) 0.4413(7) 0.2437(6) 0.070 Uiso 0.34 1 d . U P R 1
H53A H 0.8756 0.4173 0.2186 0.076 Uiso 0.34 1 calc R U P R 1
H53B H 0.8264 0.4391 0.2454 0.076 Uiso 0.34 1 calc R U P R 1
C54 C 0.8795(7) 0.4938(7) 0.2385(6) 0.070 Uiso 0.34 1 d . U P R 1
H54A H 0.8526 0.5150 0.2534 0.076 Uiso 0.34 1 calc R U P R 1
H54B H 0.9078 0.4955 0.2606 0.076 Uiso 0.34 1 calc R U P R 1
C55 C 0.8950(8) 0.5282(9) 0.2033(7) 0.092(6) Uiso 0.34 1 d . . P R 1
H55A H 0.9036 0.5637 0.2165 0.138 Uiso 0.34 1 calc R U P R 1
H55B H 0.9244 0.5127 0.1879 0.138 Uiso 0.34 1 calc R U P R 1
H55C H 0.8681 0.5325 0.1805 0.138 Uiso 0.34 1 calc R U P R 1
C52A C 0.8877(10) 0.4102(9) 0.2971(8) 0.035(5) Uiso 0.22 1 d D . P R 2
H52C H 0.9237 0.4100 0.3047 0.042 Uiso 0.22 1 calc R U P R 2
H52D H 0.8764 0.3719 0.2966 0.042 Uiso 0.22 1 calc R U P R 2
C53A C 0.8823(7) 0.4308(8) 0.2539(6) 0.039 Uiso 0.22 1 d D U P R 2
H53C H 0.8629 0.4651 0.2535 0.042 Uiso 0.22 1 calc R U P R 2
H53D H 0.8675 0.4044 0.2318 0.042 Uiso 0.22 1 calc R U P R 2
C54A C 0.9554(6) 0.4430(6) 0.2426(6) 0.039 Uiso 0.22 1 d D U P R 2
H54C H 0.9762 0.4380 0.2707 0.042 Uiso 0.22 1 calc R U P R 2
H54D H 0.9688 0.4217 0.2161 0.042 Uiso 0.22 1 calc R U P R 2
C55A C 0.9454(6) 0.5014(6) 0.2310(6) 0.039 Uiso 0.22 1 d D U P R 2
H55D H 0.9768 0.5196 0.2234 0.053 Uiso 0.22 1 calc R U P R 2
H55E H 0.9228 0.5034 0.2043 0.053 Uiso 0.22 1 calc R U P R 2
H55F H 0.9300 0.5194 0.2579 0.053 Uiso 0.22 1 calc R U P R 2
C52B C 0.9018(5) 0.4195(7) 0.3013(5) 0.056(4) Uiso 0.44 1 d . . P R 3
H52E H 0.9355 0.4249 0.3148 0.067 Uiso 0.44 1 calc R U P R 3
H52F H 0.8975 0.3804 0.2940 0.067 Uiso 0.44 1 calc R U P R 3
C53B C 0.8953(5) 0.4544(5) 0.2570(4) 0.061 Uiso 0.44 1 d . U P R 3
H53E H 0.9131 0.4359 0.2313 0.067 Uiso 0.44 1 calc R U P R 3
H53F H 0.8594 0.4543 0.2489 0.067 Uiso 0.44 1 calc R U P R 3
C54B C 0.9106(6) 0.5063(6) 0.2579(6) 0.091(4) Uiso 0.44 1 d . . P R 3
H54E H 0.9410 0.5072 0.2774 0.110 Uiso 0.44 1 calc R U P R 3
H54F H 0.8847 0.5270 0.2749 0.110 Uiso 0.44 1 calc R U P R 3
C55B C 0.9232(7) 0.5407(7) 0.2113(6) 0.100 Uiso 0.44 1 d . U P R 3
H55G H 0.9336 0.5776 0.2200 0.137 Uiso 0.44 1 calc R U P R 3
H55H H 0.9501 0.5228 0.1942 0.137 Uiso 0.44 1 calc R U P R 3
H55I H 0.8934 0.5427 0.1916 0.137 Uiso 0.44 1 calc R U P R 3
C56 C 0.71194(13) 0.75671(15) 0.47893(13) 0.0375(8) Uani 1 1 d . . . . .
C57 C 0.72217(14) 0.75650(15) 0.52771(13) 0.0367(8) Uani 1 1 d . . . . .
C58 C 0.77540(14) 0.75846(14) 0.53359(13) 0.0349(7) Uani 1 1 d . . . . .
C59 C 0.79802(13) 0.75937(14) 0.48847(13) 0.0350(8) Uani 1 1 d . . . . .
C60 C 0.75865(14) 0.75840(15) 0.45432(13) 0.0379(8) Uani 1 1 d . . . . .
C61 C 0.66258(14) 0.76241(16) 0.45592(13) 0.0413(9) Uani 1 1 d . . . . .
C62 C 0.65522(16) 0.80617(17) 0.42514(15) 0.0481(10) Uani 1 1 d . . . . .
H62 H 0.6814 0.8315 0.4202 0.058 Uiso 1 1 calc R U . . .
C63 C 0.62278(15) 0.72776(18) 0.46377(16) 0.0505(10) Uani 1 1 d . . . . .
H63 H 0.6260 0.6987 0.4854 0.061 Uiso 1 1 calc R U . . .
C64 C 0.61091(17) 0.8130(2) 0.40208(17) 0.0567(12) Uani 1 1 d . . . . .
H64 H 0.6071 0.8427 0.3813 0.068 Uiso 1 1 calc R U . . .
C65 C 0.57789(17) 0.7355(2) 0.43999(17) 0.0590(12) Uani 1 1 d . . . . .
H65 H 0.5509 0.7113 0.4457 0.071 Uiso 1 1 calc R U . . .
C66 C 0.57179(17) 0.7772(2) 0.40858(17) 0.0589(12) Uani 1 1 d . . . . .
C67 C 0.5260(10) 0.7790(10) 0.3807(9) 0.055(5) Uani 0.55 1 d . . P S 1
H67A H 0.5075 0.7444 0.3841 0.066 Uiso 0.55 1 calc R U P S 1
H67B H 0.5345 0.7837 0.3474 0.066 Uiso 0.55 1 calc R U P S 1
C68 C 0.4910(10) 0.8302(13) 0.3983(12) 0.084(10) Uani 0.55 1 d . . P S 1
H68A H 0.5112 0.8637 0.4011 0.101 Uiso 0.55 1 calc R U P S 1
H68B H 0.4637 0.8369 0.3757 0.101 Uiso 0.55 1 calc R U P S 1
C69 C 0.4709(15) 0.8151(15) 0.4428(13) 0.065(8) Uani 0.55 1 d . . P S 1
H69A H 0.4981 0.8097 0.4656 0.077 Uiso 0.55 1 calc R U P S 1
H69B H 0.4517 0.7808 0.4402 0.077 Uiso 0.55 1 calc R U P S 1
C70 C 0.4334(14) 0.8662(14) 0.4600(15) 0.080(7) Uani 0.55 1 d . . P S 1
H70A H 0.4123 0.8538 0.4857 0.121 Uiso 0.55 1 calc R U P S 1
H70B H 0.4123 0.8776 0.4338 0.121 Uiso 0.55 1 calc R U P S 1
H70C H 0.4537 0.8971 0.4703 0.121 Uiso 0.55 1 calc R U P S 1
C67A C 0.5187(13) 0.7937(12) 0.3838(13) 0.070(9) Uani 0.45 1 d . . P S 2
H67C H 0.5261 0.8065 0.3518 0.084 Uiso 0.45 1 calc R U P S 2
H67D H 0.4984 0.7603 0.3809 0.084 Uiso 0.45 1 calc R U P S 2
C68A C 0.4907(10) 0.8319(14) 0.4049(16) 0.087(13) Uani 0.45 1 d . . P S 2
H68C H 0.4625 0.8402 0.3838 0.104 Uiso 0.45 1 calc R U P S 2
H68D H 0.5112 0.8653 0.4070 0.104 Uiso 0.45 1 calc R U P S 2
C69A C 0.4676(16) 0.8215(14) 0.4556(15) 0.054(8) Uani 0.45 1 d . . P S 2
H69C H 0.4497 0.7862 0.4549 0.065 Uiso 0.45 1 calc R U P S 2
H69D H 0.4956 0.8176 0.4779 0.065 Uiso 0.45 1 calc R U P S 2
C70A C 0.4355(15) 0.8599(16) 0.4730(19) 0.081(11) Uani 0.45 1 d . . P S 2
H70D H 0.4264 0.8504 0.5050 0.121 Uiso 0.45 1 calc R U P S 2
H70E H 0.4054 0.8612 0.4537 0.121 Uiso 0.45 1 calc R U P S 2
H70F H 0.4518 0.8956 0.4727 0.121 Uiso 0.45 1 calc R U P S 2
C71 C 0.68563(14) 0.75831(16) 0.56661(14) 0.0407(8) Uani 1 1 d . . . . .
C72 C 0.69175(15) 0.72628(16) 0.60641(14) 0.0448(9) Uani 1 1 d . . . . .
H72 H 0.7187 0.7013 0.6080 0.054 Uiso 1 1 calc R U . . .
C73 C 0.64609(16) 0.79480(18) 0.56531(16) 0.0510(10) Uani 1 1 d . . . . .
H73 H 0.6411 0.8173 0.5388 0.061 Uiso 1 1 calc R U . . .
C74 C 0.65913(18) 0.73044(19) 0.64349(16) 0.0557(11) Uani 1 1 d . . . . .
H74 H 0.6642 0.7086 0.6704 0.067 Uiso 1 1 calc R U . . .
C75 C 0.61359(18) 0.7981(2) 0.60339(18) 0.0627(13) Uani 1 1 d . . . . .
H75 H 0.5869 0.8234 0.6023 0.075 Uiso 1 1 calc R U . . .
C76 C 0.61892(18) 0.7662(2) 0.64201(18) 0.0623(13) Uani 1 1 d D . . . .
C77 C 0.5793(9) 0.7591(8) 0.6816(10) 0.033(5) Uiso 0.26 1 d . . P T 1
H77A H 0.5864 0.7265 0.7008 0.040 Uiso 0.26 1 calc R U P T 1
H77B H 0.5451 0.7562 0.6686 0.040 Uiso 0.26 1 calc R U P T 1
C78 C 0.5862(6) 0.8145(7) 0.7112(5) 0.036 Uiso 0.26 1 d D U P T 1
H78A H 0.5939 0.8458 0.6908 0.040 Uiso 0.26 1 calc R U P T 1
H78B H 0.5562 0.8228 0.7300 0.040 Uiso 0.26 1 calc R U P T 1
C79 C 0.6294(9) 0.7999(12) 0.7412(9) 0.049(6) Uiso 0.26 1 d D . P T 1
H79A H 0.6483 0.8331 0.7495 0.059 Uiso 0.26 1 calc R U P T 1
H79B H 0.6520 0.7750 0.7242 0.059 Uiso 0.26 1 calc R U P T 1
C80 C 0.6096(7) 0.7719(8) 0.7860(6) 0.054 Uiso 0.26 1 d . U P T 1
H80A H 0.6378 0.7621 0.8061 0.074 Uiso 0.26 1 calc R U P T 1
H80B H 0.5875 0.7969 0.8027 0.074 Uiso 0.26 1 calc R U P T 1
H80C H 0.5911 0.7389 0.7776 0.074 Uiso 0.26 1 calc R U P T 1
C77A C 0.5925(8) 0.7670(14) 0.6933(7) 0.056(6) Uiso 0.28 1 d . . P T 2
H77C H 0.5667 0.7956 0.6904 0.067 Uiso 0.28 1 calc R U P T 2
H77D H 0.5739 0.7322 0.6945 0.067 Uiso 0.28 1 calc R U P T 2
C78A C 0.6090(9) 0.7729(10) 0.7351(8) 0.078(6) Uiso 0.28 1 d . . P T 2
H78C H 0.6332 0.7436 0.7420 0.094 Uiso 0.28 1 calc R U P T 2
H78D H 0.5809 0.7695 0.7573 0.094 Uiso 0.28 1 calc R U P T 2
C79A C 0.6356(8) 0.8314(8) 0.7422(8) 0.068(5) Uiso 0.28 1 d . . P T 2
H79C H 0.6483 0.8328 0.7745 0.082 Uiso 0.28 1 calc R U P T 2
H79D H 0.6650 0.8325 0.7213 0.082 Uiso 0.28 1 calc R U P T 2
C80A C 0.6055(10) 0.8833(10) 0.7338(10) 0.106(8) Uiso 0.28 1 d . . P T 2
H80D H 0.6089 0.9075 0.7607 0.159 Uiso 0.28 1 calc R U P T 2
H80E H 0.5703 0.8740 0.7293 0.159 Uiso 0.28 1 calc R U P T 2
H80F H 0.6181 0.9017 0.7059 0.159 Uiso 0.28 1 calc R U P T 2
C77B C 0.5798(7) 0.7777(7) 0.6783(5) 0.054(4) Uani 0.46 1 d . . P T 3
H77E H 0.5672 0.7429 0.6910 0.065 Uiso 0.46 1 calc R U P T 3
H77F H 0.5515 0.7969 0.6635 0.065 Uiso 0.46 1 calc R U P T 3
C78B C 0.6009(6) 0.8134(8) 0.7191(6) 0.097(6) Uiso 0.46 1 d . . P T 3
H78E H 0.6121 0.8477 0.7043 0.117 Uiso 0.46 1 calc R U P T 3
H78F H 0.5715 0.8230 0.7383 0.117 Uiso 0.46 1 calc R U P T 3
C79B C 0.6365(9) 0.8003(10) 0.7492(9) 0.098(8) Uiso 0.46 1 d . . P T 3
H79E H 0.6407 0.8302 0.7720 0.118 Uiso 0.46 1 calc R U P T 3
H79F H 0.6684 0.7956 0.7325 0.118 Uiso 0.46 1 calc R U P T 3
C80B C 0.6231(5) 0.7464(6) 0.7756(6) 0.089(4) Uiso 0.46 1 d . . P T 3
H80G H 0.6473 0.7402 0.8006 0.133 Uiso 0.46 1 calc R U P T 3
H80H H 0.6240 0.7158 0.7538 0.133 Uiso 0.46 1 calc R U P T 3
H80I H 0.5896 0.7495 0.7890 0.133 Uiso 0.46 1 calc R U P T 3
C81 C 0.80226(13) 0.76624(14) 0.57809(13) 0.0351(7) Uani 1 1 d . . . . .
C82 C 0.78731(15) 0.80708(16) 0.60851(13) 0.0414(9) Uani 1 1 d . . . . .
H82 H 0.7578 0.8271 0.6021 0.050 Uiso 1 1 calc R U . . .
C83 C 0.84532(15) 0.73680(16) 0.58925(15) 0.0438(9) Uani 1 1 d . . . . .
H83 H 0.8562 0.7084 0.5693 0.053 Uiso 1 1 calc R U . . .
C84 C 0.81460(17) 0.81895(18) 0.64791(15) 0.0527(11) Uani 1 1 d . . . . .
H84 H 0.8041 0.8476 0.6678 0.063 Uiso 1 1 calc R U . . .
C85 C 0.87205(17) 0.74872(18) 0.62893(17) 0.0558(11) Uani 1 1 d . . . . .
H85 H 0.9013 0.7285 0.6359 0.067 Uiso 1 1 calc R U . . .
C86 C 0.8569(2) 0.7897(2) 0.65872(17) 0.0625(13) Uani 1 1 d D . . . .
C87 C 0.8917(7) 0.8157(7) 0.6966(6) 0.051(4) Uiso 0.33 1 d . . P U 1
H87A H 0.8726 0.8346 0.7213 0.061 Uiso 0.33 1 calc R U P U 1
H87B H 0.9166 0.8408 0.6830 0.061 Uiso 0.33 1 calc R U P U 1
C88 C 0.9204(9) 0.7518(9) 0.7177(8) 0.099(6) Uiso 0.33 1 d D . P U 1
H88A H 0.8940 0.7241 0.7218 0.119 Uiso 0.33 1 calc R U P U 1
H88B H 0.9439 0.7382 0.6939 0.119 Uiso 0.33 1 calc R U P U 1
C89 C 0.9487(10) 0.7593(11) 0.7646(10) 0.109 Uiso 0.33 1 d . U P U 1
H89A H 0.9848 0.7609 0.7576 0.119 Uiso 0.33 1 calc R U P U 1
H89B H 0.9391 0.7950 0.7778 0.119 Uiso 0.33 1 calc R U P U 1
C90 C 0.9410(9) 0.7187(10) 0.7998(8) 0.109 Uiso 0.33 1 d D U P U 1
H90A H 0.9482 0.7343 0.8305 0.148 Uiso 0.33 1 calc R U P U 1
H90B H 0.9633 0.6878 0.7942 0.148 Uiso 0.33 1 calc R U P U 1
H90C H 0.9063 0.7063 0.7989 0.148 Uiso 0.33 1 calc R U P U 1
C87A C 0.8905(6) 0.7957(6) 0.7009(5) 0.047(3) Uiso 0.37 1 d . . P U 3
H87C H 0.9248 0.7952 0.6880 0.056 Uiso 0.37 1 calc R U P U 3
H87D H 0.8849 0.8334 0.7118 0.056 Uiso 0.37 1 calc R U P U 3
C88A C 0.8932(7) 0.7696(8) 0.7354(6) 0.087(5) Uiso 0.37 1 d . . P U 3
H88C H 0.8993 0.7318 0.7251 0.104 Uiso 0.37 1 calc R U P U 3
H88D H 0.8592 0.7700 0.7489 0.104 Uiso 0.37 1 calc R U P U 3
C89A C 0.9284(8) 0.7789(9) 0.7762(8) 0.103(6) Uiso 0.37 1 d . . P U 3
H89C H 0.9620 0.7667 0.7664 0.123 Uiso 0.37 1 calc R U P U 3
H89D H 0.9304 0.8186 0.7815 0.123 Uiso 0.37 1 calc R U P U 3
C90A C 0.9189(8) 0.7563(9) 0.8157(8) 0.113 Uiso 0.37 1 d . U P U 3
H90D H 0.9489 0.7573 0.8352 0.154 Uiso 0.37 1 calc R U P U 3
H90E H 0.9088 0.7185 0.8107 0.154 Uiso 0.37 1 calc R U P U 3
H90F H 0.8919 0.7761 0.8312 0.154 Uiso 0.37 1 calc R U P U 3
C87B C 0.8731(6) 0.8020(9) 0.7113(6) 0.059(5) Uiso 0.3 1 d D . P U 2
H87E H 0.8555 0.8331 0.7259 0.071 Uiso 0.3 1 calc R U P U 2
H87F H 0.8736 0.7698 0.7319 0.071 Uiso 0.3 1 calc R U P U 2
C88B C 0.9223(6) 0.8160(7) 0.6897(5) 0.065 Uiso 0.3 1 d D U P U 2
H88E H 0.9429 0.7826 0.6898 0.071 Uiso 0.3 1 calc R U P U 2
H88F H 0.9161 0.8255 0.6567 0.071 Uiso 0.3 1 calc R U P U 2
C89B C 0.9525(6) 0.8601(6) 0.7102(5) 0.065 Uiso 0.3 1 d D U P U 2
H89E H 0.9331 0.8929 0.7188 0.071 Uiso 0.3 1 calc R U P U 2
H89F H 0.9824 0.8698 0.6918 0.071 Uiso 0.3 1 calc R U P U 2
C90B C 0.9641(6) 0.8180(7) 0.7550(5) 0.065 Uiso 0.3 1 d D U P U 2
H90G H 0.9884 0.8348 0.7760 0.089 Uiso 0.3 1 calc R U P U 2
H90H H 0.9774 0.7836 0.7432 0.089 Uiso 0.3 1 calc R U P U 2
H90I H 0.9330 0.8110 0.7720 0.089 Uiso 0.3 1 calc R U P U 2
C91 C 0.85179(14) 0.76862(15) 0.47939(14) 0.0380(8) Uani 1 1 d . . . . .
C92 C 0.87560(15) 0.81096(17) 0.50229(14) 0.0431(9) Uani 1 1 d . . . . .
H92 H 0.8573 0.8321 0.5241 0.052 Uiso 1 1 calc R U . . .
C93 C 0.87915(16) 0.73828(16) 0.44718(16) 0.0487(10) Uani 1 1 d . . . . .
H93 H 0.8638 0.7098 0.4300 0.058 Uiso 1 1 calc R U . . .
C94 C 0.92527(15) 0.82339(19) 0.49423(16) 0.0524(11) Uani 1 1 d . . . . .
H94 H 0.9402 0.8533 0.5098 0.063 Uiso 1 1 calc R U . . .
C95 C 0.92994(17) 0.75069(19) 0.44059(19) 0.0611(13) Uani 1 1 d . . . . .
H95 H 0.9489 0.7294 0.4194 0.073 Uiso 1 1 calc R U . . .
C96 C 0.95291(17) 0.7927(2) 0.46393(19) 0.0597(13) Uani 1 1 d . . . . .
C97 C 1.00793(18) 0.8053(2) 0.4560(2) 0.0752(16) Uani 1 1 d . . . . .
H97A H 1.0258 0.7708 0.4497 0.090 Uiso 1 1 calc R U . . .
H97B H 1.0219 0.8210 0.4850 0.090 Uiso 1 1 calc R U . . .
C98 C 1.01805(16) 0.8449(2) 0.41579(18) 0.0580(12) Uani 1 1 d . . . . .
H98A H 1.0082 0.8277 0.3860 0.070 Uiso 1 1 calc R U . . .
H98B H 0.9976 0.8781 0.4200 0.070 Uiso 1 1 calc R U . . .
C99 C 1.07269(17) 0.8604(2) 0.4137(2) 0.0697(15) Uani 1 1 d . . . . .
H99A H 1.0930 0.8268 0.4129 0.084 Uiso 1 1 calc R U . . .
H99B H 1.0815 0.8805 0.4424 0.084 Uiso 1 1 calc R U . . .
C100 C 1.0858(2) 0.8951(2) 0.3719(2) 0.0815(17) Uani 1 1 d . . . . .
H1A H 1.1215 0.9035 0.3724 0.122 Uiso 1 1 calc R U . . .
H1B H 1.0666 0.9290 0.3729 0.122 Uiso 1 1 calc R U . . .
H1C H 1.0777 0.8753 0.3433 0.122 Uiso 1 1 calc R U . . .
C101 C 0.76525(15) 0.76596(15) 0.40344(13) 0.0392(8) Uani 1 1 d . . . . .
C102 C 0.7403(2) 0.73555(18) 0.37011(15) 0.0572(12) Uani 1 1 d . . . . .
H102 H 0.7192 0.7066 0.3796 0.069 Uiso 1 1 calc R U . . .
C103 C 0.79556(15) 0.80842(16) 0.38760(14) 0.0427(9) Uani 1 1 d . . . . .
H103 H 0.8131 0.8302 0.4095 0.051 Uiso 1 1 calc R U . . .
C104 C 0.7459(2) 0.7469(2) 0.32321(17) 0.0724(16) Uani 1 1 d . . . . .
H104 H 0.7287 0.7251 0.3011 0.087 Uiso 1 1 calc R U . . .
C105 C 0.80030(17) 0.81910(17) 0.34067(14) 0.0496(10) Uani 1 1 d . . . . .
H105 H 0.8212 0.8481 0.3309 0.059 Uiso 1 1 calc R U . . .
C106 C 0.7754(2) 0.7887(2) 0.30749(16) 0.0661(14) Uani 1 1 d . . . . .
C107 C 0.7887(4) 0.7965(4) 0.2559(3) 0.056(2) Uani 0.6 1 d . . P V 1
H10E H 0.8244 0.8061 0.2527 0.068 Uiso 0.6 1 calc R U P V 1
H10F H 0.7825 0.7624 0.2385 0.068 Uiso 0.6 1 calc R U P V 1
C108 C 0.7569(3) 0.8413(4) 0.2370(3) 0.0551(18) Uani 0.6 1 d . . P V 1
H10A H 0.7613 0.8742 0.2564 0.066 Uiso 0.6 1 calc R U P V 1
H10B H 0.7214 0.8304 0.2388 0.066 Uiso 0.6 1 calc R U P V 1
C109 C 0.7701(4) 0.8547(4) 0.1866(3) 0.058(2) Uani 0.6 1 d . . P V 1
H10C H 0.7722 0.8204 0.1686 0.070 Uiso 0.6 1 calc R U P V 1
H10D H 0.7431 0.8770 0.1729 0.070 Uiso 0.6 1 calc R U P V 1
C110 C 0.8188(4) 0.8850(5) 0.1821(4) 0.065(3) Uani 0.6 1 d . . P V 1
H11A H 0.8267 0.8902 0.1491 0.098 Uiso 0.6 1 calc R U P V 1
H11B H 0.8455 0.8640 0.1970 0.098 Uiso 0.6 1 calc R U P V 1
H11C H 0.8159 0.9206 0.1973 0.098 Uiso 0.6 1 calc R U P V 1
C112 C 0.7638(6) 0.8079(6) 0.2566(5) 0.052(3) Uani 0.4 1 d . . P V 2
H11D H 0.7650 0.7762 0.2353 0.063 Uiso 0.4 1 calc R U P V 2
H11E H 0.7297 0.8232 0.2553 0.063 Uiso 0.4 1 calc R U P V 2
C113 C 0.8016(5) 0.8512(4) 0.2401(3) 0.055(3) Uani 0.4 1 d . . P V 2
H11K H 0.7945 0.8860 0.2563 0.066 Uiso 0.4 1 calc R U P V 2
H11L H 0.8356 0.8395 0.2490 0.066 Uiso 0.4 1 calc R U P V 2
C114 C 0.7999(7) 0.8608(7) 0.1874(5) 0.055(4) Uani 0.4 1 d . . P V 2
H11F H 0.8027 0.8255 0.1709 0.066 Uiso 0.4 1 calc R U P V 2
H11G H 0.7676 0.8776 0.1788 0.066 Uiso 0.4 1 calc R U P V 2
C115 C 0.8427(7) 0.8982(7) 0.1727(5) 0.070(5) Uani 0.4 1 d . . P V 2
H11H H 0.8417 0.9035 0.1389 0.105 Uiso 0.4 1 calc R U P V 2
H11I H 0.8745 0.8816 0.1815 0.105 Uiso 0.4 1 calc R U P V 2
H11J H 0.8392 0.9334 0.1884 0.105 Uiso 0.4 1 calc R U P V 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C1 2.070(4) . ?
Fe1 C5 2.079(4) . ?
Fe1 C2 2.082(4) . ?
Fe1 C3 2.098(4) . ?
Fe1 C4 2.099(4) . ?
Fe1 As1 2.4144(7) . ?
Fe1 As4 2.4619(8) . ?
Fe1 As3 2.4902(8) . ?
Fe1 As2 2.5012(7) . ?
Fe2 C56 2.058(4) . ?
Fe2 C60 2.068(4) . ?
Fe2 C57 2.075(4) . ?
Fe2 C59 2.091(4) . ?
Fe2 C58 2.096(4) . ?
Fe2 As4 2.4388(7) . ?
Fe2 As1 2.4432(7) . ?
Fe2 As2 2.4631(7) . ?
Fe2 As3 2.5130(7) . ?
As1 As2 2.4331(6) . ?
As1 As4 2.4558(7) . ?
As2 As3 2.3909(7) . ?
As3 As4 2.4201(7) . ?
C1 C5 1.440(5) . ?
C1 C2 1.447(5) . ?
C1 C6 1.473(6) . ?
C2 C3 1.432(6) . ?
C2 C16 1.482(5) . ?
C3 C4 1.447(5) . ?
C3 C26 1.485(5) . ?
C4 C5 1.449(5) . ?
C4 C36 1.474(5) . ?
C5 C46 1.486(5) . ?
C6 C7 1.387(6) . ?
C6 C8 1.397(5) . ?
C7 C9 1.401(7) . ?
C7 H7 0.9500 . ?
C8 C10 1.371(6) . ?
C8 H8 0.9500 . ?
C9 C11 1.376(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.396(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.516(8) . ?
C12 C13 1.454(11) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14B 1.29(2) . ?
C13 C14 1.476(18) . ?
C13 C14A 1.51(3) . ?
C13 H13F 1.0110 . ?
C13 H13D 0.9395 . ?
C13 H13A 0.9786 . ?
C13 H13B 1.0016 . ?
C14 C15 1.47(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C14A C15A 1.48(3) . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C14B C15B 1.55(4) . ?
C14B H14E 0.9900 . ?
C14B H14F 0.9900 . ?
C15B H15G 0.9800 . ?
C15B H15H 0.9800 . ?
C15B H15I 0.9800 . ?
C16 C17 1.390(6) . ?
C16 C18 1.395(6) . ?
C17 C19 1.389(6) . ?
C17 H17 0.9500 . ?
C18 C20 1.388(6) . ?
C18 H18 0.9500 . ?
C19 C21 1.379(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.395(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.510(6) . ?
C22 C23 1.511(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.530(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.518(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C28 1.393(6) . ?
C26 C27 1.400(6) . ?
C27 C29 1.387(6) . ?
C27 H27 0.9500 . ?
C28 C30 1.401(6) . ?
C28 H28 0.9500 . ?
C29 C31 1.375(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.392(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.530(6) . ?
C32 C33 1.519(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.549(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.489(10) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.395(5) . ?
C36 C38 1.411(5) . ?
C37 C39 1.400(6) . ?
C37 H37 0.9500 . ?
C38 C40 1.377(6) . ?
C38 H38 0.9500 . ?
C39 C41 1.384(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.382(7) . ?
C40 H40 0.9500 . ?
C41 C42A 1.46(3) . ?
C41 C42C 1.53(2) . ?
C41 C42 1.573(11) . ?
C42 C42A 0.63(3) . ?
C42 C42C 0.68(2) . ?
C42 C43B 1.27(3) . ?
C42 C43A 1.40(3) . ?
C42 C43 1.46(3) . ?
C42 C43C 1.83(2) . ?
C42 H42E 1.0142 . ?
C42 H42F 0.9489 . ?
C42 H42A 0.8818 . ?
C42 H42B 1.4967 . ?
C42 H42C 1.0099 . ?
C42 H42D 1.4125 . ?
C43 C44 1.54(3) . ?
C43 H43A 0.8372 . ?
C43 H43B 1.2487 . ?
C44 C45 1.51(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C42A C43A 1.58(5) . ?
C42A H42E 1.3847 . ?
C42A H42F 1.4876 . ?
C42A H42A 0.9635 . ?
C42A H42B 0.9027 . ?
C43A C44A 1.63(4) . ?
C43A H42E 0.6035 . ?
C43A H43E 0.8259 . ?
C43A H43F 1.2487 . ?
C44A C45A 1.45(4) . ?
C44A H44C 0.9900 . ?
C44A H44D 0.9900 . ?
C45A H45D 0.9800 . ?
C45A H45E 0.9800 . ?
C45A H45F 0.9800 . ?
C43B C44B 1.66(4) . ?
C43B H42E 1.2166 . ?
C43B H43C 0.9900 . ?
C43B H43D 0.9900 . ?
C44B C45B 1.20(4) . ?
C44B H44E 0.9900 . ?
C44B H44F 0.9900 . ?
C45B H45G 0.9800 . ?
C45B H45H 0.9800 . ?
C45B H45I 0.9800 . ?
C42C C43C 1.44(3) . ?
C42C H42F 1.0285 . ?
C42C H42C 1.4486 . ?
C42C H42D 0.9520 . ?
C43C C44C 1.42(3) . ?
C43C H43G 0.8884 . ?
C43C H43H 0.9349 . ?
C44C C45C 1.48(3) . ?
C44C H44G 0.9900 . ?
C44C H44H 0.9900 . ?
C45C H45J 0.9800 . ?
C45C H45K 0.9800 . ?
C45C H45L 0.9800 . ?
C1S Cl1 1.71(3) . ?
C1S Cl2 1.85(3) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C46 C47 1.398(5) . ?
C46 C48 1.398(5) . ?
C47 C49 1.383(6) . ?
C47 H47 0.9500 . ?
C48 C50 1.378(6) . ?
C48 H48 0.9500 . ?
C49 C51 1.389(7) . ?
C49 H49 0.9500 . ?
C50 C51 1.412(7) . ?
C50 H50 0.9500 . ?
C51 C52 1.52(2) . ?
C51 C52A 1.54(2) . ?
C51 C52B 1.590(14) . ?
C52 C53 1.58(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.37(2) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.38(2) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C52A C53A 1.35(3) . ?
C52A H52C 0.9900 . ?
C52A H52D 0.9900 . ?
C53A C54A 2.01(2) . ?
C53A H53C 0.9900 . ?
C53A H53D 0.9900 . ?
C54A C55A 1.498(15) . ?
C54A H54C 0.9900 . ?
C54A H54D 0.9900 . ?
C55A H55D 0.9800 . ?
C55A H55E 0.9800 . ?
C55A H55F 0.9800 . ?
C52B C53B 1.54(2) . ?
C52B H52E 0.9900 . ?
C52B H52F 0.9900 . ?
C53B C54B 1.340(18) . ?
C53B H53E 0.9900 . ?
C53B H53F 0.9900 . ?
C54B C55B 1.62(2) . ?
C54B H54E 0.9900 . ?
C54B H54F 0.9900 . ?
C55B H55G 0.9800 . ?
C55B H55H 0.9800 . ?
C55B H55I 0.9800 . ?
C56 C57 1.428(5) . ?
C56 C60 1.439(5) . ?
C56 C61 1.487(5) . ?
C57 C58 1.439(5) . ?
C57 C71 1.487(5) . ?
C58 C59 1.431(5) . ?
C58 C81 1.480(5) . ?
C59 C60 1.442(5) . ?
C59 C91 1.483(5) . ?
C60 C101 1.484(5) . ?
C61 C63 1.384(5) . ?
C61 C62 1.406(5) . ?
C62 C64 1.371(6) . ?
C62 H62 0.9500 . ?
C63 C65 1.398(6) . ?
C63 H63 0.9500 . ?
C64 C66 1.381(6) . ?
C64 H64 0.9500 . ?
C65 C66 1.376(6) . ?
C65 H65 0.9500 . ?
C66 C67 1.47(3) . ?
C66 C67A 1.64(3) . ?
C67 C68 1.65(4) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.44(5) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.68(6) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C67A C68A 1.35(5) . ?
C67A H67C 0.9900 . ?
C67A H67D 0.9900 . ?
C68A C69A 1.60(6) . ?
C68A H68C 0.9900 . ?
C68A H68D 0.9900 . ?
C69A C70A 1.37(7) . ?
C69A H69C 0.9900 . ?
C69A H69D 0.9900 . ?
C70A H70D 0.9800 . ?
C70A H70E 0.9800 . ?
C70A H70F 0.9800 . ?
C71 C73 1.389(5) . ?
C71 C72 1.398(6) . ?
C72 C74 1.382(6) . ?
C72 H72 0.9500 . ?
C73 C75 1.401(6) . ?
C73 H73 0.9500 . ?
C74 C76 1.391(7) . ?
C74 H74 0.9500 . ?
C75 C76 1.366(7) . ?
C75 H75 0.9500 . ?
C76 C77B 1.505(12) . ?
C76 C77 1.57(2) . ?
C76 C77A 1.64(2) . ?
C77 C78 1.62(3) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C79 1.486(18) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C80 1.55(3) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C77A C78A 1.29(3) . ?
C77A H77C 0.9900 . ?
C77A H77D 0.9900 . ?
C78A C79A 1.62(3) . ?
C78A H78C 0.9900 . ?
C78A H78D 0.9900 . ?
C79A C80A 1.53(3) . ?
C79A H79C 0.9900 . ?
C79A H79D 0.9900 . ?
C80A H80D 0.9800 . ?
C80A H80E 0.9800 . ?
C80A H80F 0.9800 . ?
C77B C78B 1.57(3) . ?
C77B H77E 0.9900 . ?
C77B H77F 0.9900 . ?
C78B C79B 1.33(2) . ?
C78B H78E 0.9900 . ?
C78B H78F 0.9900 . ?
C79B C80B 1.57(3) . ?
C79B H79E 0.9900 . ?
C79B H79F 0.9900 . ?
C80B H80G 0.9800 . ?
C80B H80H 0.9800 . ?
C80B H80I 0.9800 . ?
C81 C82 1.390(5) . ?
C81 C83 1.400(5) . ?
C82 C84 1.379(6) . ?
C82 H82 0.9500 . ?
C83 C85 1.378(6) . ?
C83 H83 0.9500 . ?
C84 C86 1.379(7) . ?
C84 H84 0.9500 . ?
C85 C86 1.383(7) . ?
C85 H85 0.9500 . ?
C86 C87A 1.516(15) . ?
C86 C87 1.570(16) . ?
C86 C87B 1.600(19) . ?
C87 C88 1.85(3) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 C89 1.56(3) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.44(3) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C87A C88A 1.18(2) . ?
C87A H87C 0.9900 . ?
C87A H87D 0.9900 . ?
C88A C89A 1.52(3) . ?
C88A H88C 0.9900 . ?
C88A H88D 0.9900 . ?
C89A C90A 1.29(3) . ?
C89A H89C 0.9900 . ?
C89A H89D 0.9900 . ?
C90A H90D 0.9800 . ?
C90A H90E 0.9800 . ?
C90A H90F 0.9800 . ?
C87B C88B 1.498(13) . ?
C87B H87E 0.9900 . ?
C87B H87F 0.9900 . ?
C88B C89B 1.477(15) . ?
C88B H88E 0.9900 . ?
C88B H88F 0.9900 . ?
C89B C90B 1.681(15) . ?
C89B H89E 0.9900 . ?
C89B H89F 0.9900 . ?
C90B H90G 0.9800 . ?
C90B H90H 0.9800 . ?
C90B H90I 0.9800 . ?
C91 C92 1.387(5) . ?
C91 C93 1.396(5) . ?
C92 C94 1.386(6) . ?
C92 H92 0.9500 . ?
C93 C95 1.409(6) . ?
C93 H93 0.9500 . ?
C94 C96 1.370(7) . ?
C94 H94 0.9500 . ?
C95 C96 1.377(7) . ?
C95 H95 0.9500 . ?
C96 C97 1.525(6) . ?
C97 C98 1.534(7) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 C99 1.516(6) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 C100 1.515(8) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 H1A 0.9800 . ?
C100 H1B 0.9800 . ?
C100 H1C 0.9800 . ?
C101 C102 1.386(6) . ?
C101 C103 1.399(5) . ?
C102 C104 1.384(6) . ?
C102 H102 0.9500 . ?
C103 C105 1.379(6) . ?
C103 H103 0.9500 . ?
C104 C106 1.373(7) . ?
C104 H104 0.9500 . ?
C105 C106 1.383(7) . ?
C105 H105 0.9500 . ?
C106 C107 1.536(10) . ?
C106 C112 1.568(15) . ?
C107 C108 1.494(12) . ?
C107 H10E 0.9900 . ?
C107 H10F 0.9900 . ?
C108 C109 1.527(12) . ?
C108 H10A 0.9900 . ?
C108 H10B 0.9900 . ?
C109 C110 1.510(12) . ?
C109 H10C 0.9900 . ?
C109 H10D 0.9900 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C112 C113 1.544(19) . ?
C112 H11D 0.9900 . ?
C112 H11E 0.9900 . ?
C113 C114 1.532(16) . ?
C113 H11K 0.9900 . ?
C113 H11L 0.9900 . ?
C114 C115 1.530(18) . ?
C114 H11F 0.9900 . ?
C114 H11G 0.9900 . ?
C115 H11H 0.9800 . ?
C115 H11I 0.9800 . ?
C115 H11J 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Fe1 C5 40.62(15) . . ?
C1 Fe1 C2 40.80(15) . . ?
C5 Fe1 C2 68.16(15) . . ?
C1 Fe1 C3 68.15(16) . . ?
C5 Fe1 C3 68.05(14) . . ?
C2 Fe1 C3 40.07(16) . . ?
C1 Fe1 C4 68.28(15) . . ?
C5 Fe1 C4 40.59(15) . . ?
C2 Fe1 C4 67.79(15) . . ?
C3 Fe1 C4 40.33(14) . . ?
C1 Fe1 As1 106.86(10) . . ?
C5 Fe1 As1 104.60(10) . . ?
C2 Fe1 As1 138.89(12) . . ?
C3 Fe1 As1 172.62(11) . . ?
C4 Fe1 As1 133.36(10) . . ?
C1 Fe1 As4 151.81(11) . . ?
C5 Fe1 As4 114.57(11) . . ?
C2 Fe1 As4 160.44(12) . . ?
C3 Fe1 As4 121.30(12) . . ?
C4 Fe1 As4 101.12(11) . . ?
As1 Fe1 As4 60.47(2) . . ?
C1 Fe1 As3 149.65(11) . . ?
C5 Fe1 As3 159.57(11) . . ?
C2 Fe1 As3 111.65(11) . . ?
C3 Fe1 As3 98.24(11) . . ?
C4 Fe1 As3 119.34(11) . . ?
As1 Fe1 As3 88.68(2) . . ?
As4 Fe1 As3 58.51(2) . . ?
C1 Fe1 As2 108.20(11) . . ?
C5 Fe1 As2 143.09(11) . . ?
C2 Fe1 As2 101.22(11) . . ?
C3 Fe1 As2 126.86(11) . . ?
C4 Fe1 As2 167.16(10) . . ?
As1 Fe1 As2 59.31(2) . . ?
As4 Fe1 As2 87.41(2) . . ?
As3 Fe1 As2 57.24(2) . . ?
C56 Fe2 C60 40.83(14) . . ?
C56 Fe2 C57 40.43(15) . . ?
C60 Fe2 C57 68.28(15) . . ?
C56 Fe2 C59 68.21(14) . . ?
C60 Fe2 C59 40.57(14) . . ?
C57 Fe2 C59 67.94(15) . . ?
C56 Fe2 C58 67.78(15) . . ?
C60 Fe2 C58 67.75(14) . . ?
C57 Fe2 C58 40.36(14) . . ?
C59 Fe2 C58 39.98(14) . . ?
C56 Fe2 As4 103.12(11) . . ?
C60 Fe2 As4 105.82(11) . . ?
C57 Fe2 As4 132.03(11) . . ?
C59 Fe2 As4 138.25(10) . . ?
C58 Fe2 As4 170.90(10) . . ?
C56 Fe2 As1 147.47(11) . . ?
C60 Fe2 As1 112.75(11) . . ?
C57 Fe2 As1 167.43(11) . . ?
C59 Fe2 As1 104.26(10) . . ?
C58 Fe2 As1 127.49(10) . . ?
As4 Fe2 As1 60.40(2) . . ?
C56 Fe2 As2 152.75(11) . . ?
C60 Fe2 As2 157.48(11) . . ?
C57 Fe2 As2 114.47(11) . . ?
C59 Fe2 As2 117.96(11) . . ?
C58 Fe2 As2 99.34(10) . . ?
As4 Fe2 As2 88.79(2) . . ?
As1 Fe2 As2 59.46(2) . . ?
C56 Fe2 As3 108.18(10) . . ?
C60 Fe2 As3 145.02(11) . . ?
C57 Fe2 As3 98.16(10) . . ?
C59 Fe2 As3 162.89(10) . . ?
C58 Fe2 As3 122.91(10) . . ?
As4 Fe2 As3 58.49(2) . . ?
As1 Fe2 As3 87.52(2) . . ?
As2 Fe2 As3 57.42(2) . . ?
Fe1 As1 As2 62.13(2) . . ?
Fe1 As1 Fe2 93.61(2) . . ?
As2 As1 Fe2 60.68(2) . . ?
Fe1 As1 As4 60.72(2) . . ?
As2 As1 As4 89.08(2) . . ?
Fe2 As1 As4 59.71(2) . . ?
As3 As2 As1 90.58(2) . . ?
As3 As2 Fe2 62.34(2) . . ?
As1 As2 Fe2 59.86(2) . . ?
As3 As2 Fe1 61.15(2) . . ?
As1 As2 Fe1 58.569(19) . . ?
Fe2 As2 Fe1 91.02(2) . . ?
As2 As3 As4 90.92(2) . . ?
As2 As3 Fe1 61.61(2) . . ?
As4 As3 Fe1 60.16(2) . . ?
As2 As3 Fe2 60.24(2) . . ?
As4 As3 Fe2 59.219(19) . . ?
Fe1 As3 Fe2 90.12(2) . . ?
As3 As4 Fe2 62.29(2) . . ?
As3 As4 As1 89.35(2) . . ?
Fe2 As4 As1 59.89(2) . . ?
As3 As4 Fe1 61.33(2) . . ?
Fe2 As4 Fe1 92.55(2) . . ?
As1 As4 Fe1 58.81(2) . . ?
C5 C1 C2 107.7(3) . . ?
C5 C1 C6 126.9(3) . . ?
C2 C1 C6 125.1(4) . . ?
C5 C1 Fe1 70.0(2) . . ?
C2 C1 Fe1 70.0(2) . . ?
C6 C1 Fe1 130.2(3) . . ?
C3 C2 C1 108.4(3) . . ?
C3 C2 C16 125.8(4) . . ?
C1 C2 C16 125.5(4) . . ?
C3 C2 Fe1 70.6(2) . . ?
C1 C2 Fe1 69.2(2) . . ?
C16 C2 Fe1 130.4(3) . . ?
C2 C3 C4 108.2(3) . . ?
C2 C3 C26 125.9(3) . . ?
C4 C3 C26 125.7(4) . . ?
C2 C3 Fe1 69.4(2) . . ?
C4 C3 Fe1 69.9(2) . . ?
C26 C3 Fe1 130.4(3) . . ?
C3 C4 C5 107.6(3) . . ?
C3 C4 C36 125.5(4) . . ?
C5 C4 C36 126.6(3) . . ?
C3 C4 Fe1 69.8(2) . . ?
C5 C4 Fe1 69.0(2) . . ?
C36 C4 Fe1 131.3(3) . . ?
C1 C5 C4 108.2(3) . . ?
C1 C5 C46 126.1(4) . . ?
C4 C5 C46 125.2(3) . . ?
C1 C5 Fe1 69.4(2) . . ?
C4 C5 Fe1 70.4(2) . . ?
C46 C5 Fe1 132.5(3) . . ?
C7 C6 C8 117.0(4) . . ?
C7 C6 C1 121.3(4) . . ?
C8 C6 C1 121.6(4) . . ?
C6 C7 C9 121.1(4) . . ?
C6 C7 H7 119.4 . . ?
C9 C7 H7 119.4 . . ?
C10 C8 C6 121.8(4) . . ?
C10 C8 H8 119.1 . . ?
C6 C8 H8 119.1 . . ?
C11 C9 C7 121.0(5) . . ?
C11 C9 H9 119.5 . . ?
C7 C9 H9 119.5 . . ?
C8 C10 C11 121.1(5) . . ?
C8 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C9 C11 C10 117.8(5) . . ?
C9 C11 C12 121.4(6) . . ?
C10 C11 C12 120.7(5) . . ?
C13 C12 C11 116.3(7) . . ?
C13 C12 H12A 108.2 . . ?
C11 C12 H12A 108.2 . . ?
C13 C12 H12B 108.2 . . ?
C11 C12 H12B 108.2 . . ?
H12A C12 H12B 107.4 . . ?
C14B C13 C12 129.9(14) . . ?
C12 C13 C14 105.5(10) . . ?
C12 C13 C14A 149.1(13) . . ?
C12 C13 H13F 103.7 . . ?
C14A C13 H13F 94.5 . . ?
C12 C13 H13D 102.1 . . ?
C14A C13 H13D 99.8 . . ?
H13F C13 H13D 97.7 . . ?
C12 C13 H13A 111.5 . . ?
C14 C13 H13A 113.0 . . ?
C12 C13 H13B 109.8 . . ?
C14 C13 H13B 112.9 . . ?
H13A C13 H13B 104.2 . . ?
C15 C14 C13 106.5(14) . . ?
C15 C14 H14A 110.4 . . ?
C13 C14 H14A 110.4 . . ?
C15 C14 H14B 110.4 . . ?
C13 C14 H14B 110.4 . . ?
H14A C14 H14B 108.6 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C15A C14A C13 136(2) . . ?
C15A C14A H14C 103.1 . . ?
C13 C14A H14C 103.1 . . ?
C15A C14A H14D 103.1 . . ?
C13 C14A H14D 103.1 . . ?
H14C C14A H14D 105.1 . . ?
C14A C15A H15D 109.5 . . ?
C14A C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C14A C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C13 C14B C15B 112(2) . . ?
C13 C14B H14E 109.2 . . ?
C15B C14B H14E 109.2 . . ?
C13 C14B H14F 109.2 . . ?
C15B C14B H14F 109.2 . . ?
H14E C14B H14F 107.9 . . ?
C14B C15B H15G 109.5 . . ?
C14B C15B H15H 109.5 . . ?
H15G C15B H15H 109.5 . . ?
C14B C15B H15I 109.5 . . ?
H15G C15B H15I 109.5 . . ?
H15H C15B H15I 109.5 . . ?
C17 C16 C18 117.6(4) . . ?
C17 C16 C2 119.6(4) . . ?
C18 C16 C2 122.7(4) . . ?
C16 C17 C19 121.1(5) . . ?
C16 C17 H17 119.5 . . ?
C19 C17 H17 119.5 . . ?
C20 C18 C16 120.7(5) . . ?
C20 C18 H18 119.7 . . ?
C16 C18 H18 119.7 . . ?
C21 C19 C17 121.9(5) . . ?
C21 C19 H19 119.0 . . ?
C17 C19 H19 119.0 . . ?
C18 C20 C21 121.8(5) . . ?
C18 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C19 C21 C20 117.0(4) . . ?
C19 C21 C22 122.9(5) . . ?
C20 C21 C22 120.1(5) . . ?
C21 C22 C23 112.8(4) . . ?
C21 C22 H22A 109.0 . . ?
C23 C22 H22A 109.0 . . ?
C21 C22 H22B 109.0 . . ?
C23 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
C22 C23 C24 112.9(4) . . ?
C22 C23 H23A 109.0 . . ?
C24 C23 H23A 109.0 . . ?
C22 C23 H23B 109.0 . . ?
C24 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
C25 C24 C23 112.4(4) . . ?
C25 C24 H24A 109.1 . . ?
C23 C24 H24A 109.1 . . ?
C25 C24 H24B 109.1 . . ?
C23 C24 H24B 109.1 . . ?
H24A C24 H24B 107.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 C26 C27 117.8(4) . . ?
C28 C26 C3 122.6(4) . . ?
C27 C26 C3 119.5(4) . . ?
C29 C27 C26 120.8(5) . . ?
C29 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C26 C28 C30 120.7(4) . . ?
C26 C28 H28 119.7 . . ?
C30 C28 H28 119.7 . . ?
C31 C29 C27 121.7(5) . . ?
C31 C29 H29 119.2 . . ?
C27 C29 H29 119.2 . . ?
C31 C30 C28 120.9(5) . . ?
C31 C30 H30 119.6 . . ?
C28 C30 H30 119.6 . . ?
C29 C31 C30 118.2(4) . . ?
C29 C31 C32 121.5(5) . . ?
C30 C31 C32 120.3(5) . . ?
C33 C32 C31 112.0(4) . . ?
C33 C32 H32A 109.2 . . ?
C31 C32 H32A 109.2 . . ?
C33 C32 H32B 109.2 . . ?
C31 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
C32 C33 C34 112.5(4) . . ?
C32 C33 H33A 109.1 . . ?
C34 C33 H33A 109.1 . . ?
C32 C33 H33B 109.1 . . ?
C34 C33 H33B 109.1 . . ?
H33A C33 H33B 107.8 . . ?
C35 C34 C33 112.6(6) . . ?
C35 C34 H34A 109.1 . . ?
C33 C34 H34A 109.1 . . ?
C35 C34 H34B 109.1 . . ?
C33 C34 H34B 109.1 . . ?
H34A C34 H34B 107.8 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C38 117.2(4) . . ?
C37 C36 C4 119.6(4) . . ?
C38 C36 C4 123.0(3) . . ?
C36 C37 C39 120.3(4) . . ?
C36 C37 H37 119.8 . . ?
C39 C37 H37 119.8 . . ?
C40 C38 C36 121.1(4) . . ?
C40 C38 H38 119.4 . . ?
C36 C38 H38 119.4 . . ?
C41 C39 C37 121.9(4) . . ?
C41 C39 H39 119.0 . . ?
C37 C39 H39 119.0 . . ?
C38 C40 C41 121.9(5) . . ?
C38 C40 H40 119.0 . . ?
C41 C40 H40 119.0 . . ?
C40 C41 C39 117.4(5) . . ?
C40 C41 C42A 119.8(15) . . ?
C39 C41 C42A 119.5(15) . . ?
C40 C41 C42C 141.0(10) . . ?
C39 C41 C42C 101.6(9) . . ?
C40 C41 C42 115.9(7) . . ?
C39 C41 C42 126.4(6) . . ?
C42A C41 C42 23.5(11) . . ?
C42C C41 C42 25.2(8) . . ?
C42A C42 C43A 94(4) . . ?
C42A C42 C41 68(3) . . ?
C42C C42 C41 74(2) . . ?
C43B C42 C41 117.8(18) . . ?
C43A C42 C41 113.3(14) . . ?
C43 C42 C41 109.3(13) . . ?
C42C C42 C43C 45(2) . . ?
C41 C42 C43C 99.9(9) . . ?
C42A C42 H42E 112.8 . . ?
C42C C42 H42E 176.7 . . ?
C43B C42 H42E 63.1 . . ?
C43A C42 H42E 22.3 . . ?
C43 C42 H42E 113.6 . . ?
C41 C42 H42E 108.2 . . ?
C43C C42 H42E 131.2 . . ?
C42A C42 H42F 140.3 . . ?
C42C C42 H42F 76.4 . . ?
C43B C42 H42F 130.1 . . ?
C43A C42 H42F 119.3 . . ?
C43 C42 H42F 108.8 . . ?
C41 C42 H42F 112.0 . . ?
C43C C42 H42F 100.2 . . ?
H42E C42 H42F 105.0 . . ?
C42A C42 H42A 77.3 . . ?
C43A C42 H42A 133.2 . . ?
C41 C42 H42A 105.7 . . ?
H42E C42 H42A 146.0 . . ?
H42F C42 H42A 64.3 . . ?
C42A C42 H42B 14.7 . . ?
C43A C42 H42B 83.6 . . ?
C41 C42 H42B 81.7 . . ?
H42E C42 H42B 104.4 . . ?
H42F C42 H42B 141.3 . . ?
H42A C42 H42B 77.2 . . ?
C42C C42 H42C 116.9 . . ?
C41 C42 H42C 158.1 . . ?
C43C C42 H42C 100.8 . . ?
H42E C42 H42C 62.2 . . ?
H42F C42 H42C 57.0 . . ?
C42C C42 H42D 36.0 . . ?
C41 C42 H42D 86.7 . . ?
C43C C42 H42D 72.8 . . ?
H42E C42 H42D 145.8 . . ?
H42F C42 H42D 41.2 . . ?
H42C C42 H42D 92.4 . . ?
C42 C43 C44 114.2(19) . . ?
C42 C43 H43A 116.6 . . ?
C44 C43 H43A 121.9 . . ?
C42 C43 H43B 96.4 . . ?
C44 C43 H43B 101.9 . . ?
H43A C43 H43B 98.7 . . ?
C45 C44 C43 125(2) . . ?
C45 C44 H44A 106.1 . . ?
C43 C44 H44A 106.1 . . ?
C45 C44 H44B 106.1 . . ?
C43 C44 H44B 106.1 . . ?
H44A C44 H44B 106.3 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C42A C41 89(4) . . ?
C42 C42A C43A 63(4) . . ?
C41 C42A C43A 110(2) . . ?
C42 C42A H42E 42.5 . . ?
C41 C42A H42E 96.5 . . ?
C43A C42A H42E 22.3 . . ?
C42 C42A H42F 24.1 . . ?
C41 C42A H42F 92.0 . . ?
C43A C42A H42F 83.6 . . ?
H42E C42A H42F 65.6 . . ?
C42 C42A H42A 63.2 . . ?
C41 C42A H42A 109.7 . . ?
C43A C42A H42A 109.8 . . ?
H42E C42A H42A 99.6 . . ?
H42F C42A H42A 40.2 . . ?
C42 C42A H42B 155.2 . . ?
C41 C42A H42B 114.5 . . ?
C43A C42A H42B 98.9 . . ?
H42E C42A H42B 121.1 . . ?
H42F C42A H42B 150.1 . . ?
H42A C42A H42B 113.4 . . ?
C42 C43A C42A 23.4(12) . . ?
C42 C43A C44A 105(2) . . ?
C42A C43A C44A 109(2) . . ?
C42 C43A H42E 39.6 . . ?
C42A C43A H42E 60.7 . . ?
C44A C43A H42E 113.7 . . ?
C42 C43A H43E 117.9 . . ?
C42A C43A H43E 101.9 . . ?
C44A C43A H43E 129.6 . . ?
H42E C43A H43E 116.2 . . ?
C42 C43A H43F 95.9 . . ?
C42A C43A H43F 116.0 . . ?
C44A C43A H43F 105.2 . . ?
H42E C43A H43F 56.3 . . ?
H43E C43A H43F 95.9 . . ?
C45A C44A C43A 109(3) . . ?
C45A C44A H44C 109.9 . . ?
C43A C44A H44C 109.9 . . ?
C45A C44A H44D 109.9 . . ?
C43A C44A H44D 109.9 . . ?
H44C C44A H44D 108.3 . . ?
C44A C45A H45D 109.5 . . ?
C44A C45A H45E 109.5 . . ?
H45D C45A H45E 109.5 . . ?
C44A C45A H45F 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 109.5 . . ?
C42 C43B C44B 119(3) . . ?
C42 C43B H42E 48.0 . . ?
C44B C43B H42E 109.5 . . ?
C42 C43B H43C 107.6 . . ?
C44B C43B H43C 107.6 . . ?
H42E C43B H43C 142.5 . . ?
C42 C43B H43D 107.6 . . ?
C44B C43B H43D 107.6 . . ?
H42E C43B H43D 66.3 . . ?
H43C C43B H43D 107.0 . . ?
C45B C44B C43B 121(3) . . ?
C45B C44B H44E 107.0 . . ?
C43B C44B H44E 107.0 . . ?
C45B C44B H44F 107.0 . . ?
C43B C44B H44F 107.0 . . ?
H44E C44B H44F 106.7 . . ?
C44B C45B H45G 109.5 . . ?
C44B C45B H45H 109.5 . . ?
H45G C45B H45H 109.5 . . ?
C44B C45B H45I 109.5 . . ?
H45G C45B H45I 109.5 . . ?
H45H C45B H45I 109.5 . . ?
C42 C42C C43C 115(3) . . ?
C42 C42C C41 81(2) . . ?
C43C C42C C41 123.1(19) . . ?
C42 C42C H42F 63.7 . . ?
C43C C42C H42F 125.9 . . ?
C41 C42C H42F 110.4 . . ?
C42 C42C H42C 38.4 . . ?
C43C C42C H42C 102.4 . . ?
C41 C42C H42C 116.9 . . ?
H42F C42C H42C 40.1 . . ?
C42 C42C H42D 119.2 . . ?
C43C C42C H42D 107.8 . . ?
C41 C42C H42D 109.5 . . ?
H42F C42C H42D 56.4 . . ?
H42C C42C H42D 92.7 . . ?
C44C C43C C42C 119.5(19) . . ?
C44C C43C C42 114.1(16) . . ?
C42C C43C C42 19.6(9) . . ?
C44C C43C H43G 111.6 . . ?
C42C C43C H43G 82.6 . . ?
C42 C43C H43G 101.9 . . ?
C44C C43C H43H 111.4 . . ?
C42C C43C H43H 113.1 . . ?
C42 C43C H43H 101.1 . . ?
H43G C43C H43H 115.9 . . ?
C43C C44C C45C 119(2) . . ?
C43C C44C H44G 107.6 . . ?
C45C C44C H44G 107.6 . . ?
C43C C44C H44H 107.6 . . ?
C45C C44C H44H 107.6 . . ?
H44G C44C H44H 107.0 . . ?
C44C C45C H45J 109.5 . . ?
C44C C45C H45K 109.5 . . ?
H45J C45C H45K 109.5 . . ?
C44C C45C H45L 109.5 . . ?
H45J C45C H45L 109.5 . . ?
H45K C45C H45L 109.5 . . ?
Cl1 C1S Cl2 111.0(18) . . ?
Cl1 C1S H1SA 109.4 . . ?
Cl2 C1S H1SA 109.4 . . ?
Cl1 C1S H1SB 109.4 . . ?
Cl2 C1S H1SB 109.4 . . ?
H1SA C1S H1SB 108.0 . . ?
C47 C46 C48 117.7(4) . . ?
C47 C46 C5 119.4(3) . . ?
C48 C46 C5 122.5(3) . . ?
C49 C47 C46 120.9(4) . . ?
C49 C47 H47 119.6 . . ?
C46 C47 H47 119.6 . . ?
C50 C48 C46 121.3(4) . . ?
C50 C48 H48 119.3 . . ?
C46 C48 H48 119.3 . . ?
C47 C49 C51 121.8(4) . . ?
C47 C49 H49 119.1 . . ?
C51 C49 H49 119.1 . . ?
C48 C50 C51 121.0(4) . . ?
C48 C50 H50 119.5 . . ?
C51 C50 H50 119.5 . . ?
C49 C51 C50 117.3(4) . . ?
C49 C51 C52 121.5(12) . . ?
C50 C51 C52 120.7(12) . . ?
C49 C51 C52A 111.0(10) . . ?
C50 C51 C52A 131.2(10) . . ?
C49 C51 C52B 127.3(8) . . ?
C50 C51 C52B 114.4(7) . . ?
C51 C52 C53 119.3(16) . . ?
C51 C52 H52A 107.5 . . ?
C53 C52 H52A 107.5 . . ?
C51 C52 H52B 107.5 . . ?
C53 C52 H52B 107.5 . . ?
H52A C52 H52B 107.0 . . ?
C54 C53 C52 98.2(16) . . ?
C54 C53 H53A 112.1 . . ?
C52 C53 H53A 112.1 . . ?
C54 C53 H53B 112.1 . . ?
C52 C53 H53B 112.1 . . ?
H53A C53 H53B 109.8 . . ?
C55 C54 C53 138.7(18) . . ?
C55 C54 H54A 102.4 . . ?
C53 C54 H54A 102.4 . . ?
C55 C54 H54B 102.4 . . ?
C53 C54 H54B 102.4 . . ?
H54A C54 H54B 104.9 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53A C52A C51 117.1(19) . . ?
C53A C52A H52C 108.0 . . ?
C51 C52A H52C 108.0 . . ?
C53A C52A H52D 108.0 . . ?
C51 C52A H52D 108.0 . . ?
H52C C52A H52D 107.3 . . ?
C52A C53A C54A 95.7(15) . . ?
C52A C53A H53C 112.6 . . ?
C54A C53A H53C 112.6 . . ?
C52A C53A H53D 112.6 . . ?
C54A C53A H53D 112.6 . . ?
H53C C53A H53D 110.1 . . ?
C55A C54A C53A 90.2(11) . . ?
C55A C54A H54C 113.6 . . ?
C53A C54A H54C 113.6 . . ?
C55A C54A H54D 113.6 . . ?
C53A C54A H54D 113.6 . . ?
H54C C54A H54D 110.9 . . ?
C54A C55A H55D 109.5 . . ?
C54A C55A H55E 109.5 . . ?
H55D C55A H55E 109.5 . . ?
C54A C55A H55F 109.5 . . ?
H55D C55A H55F 109.5 . . ?
H55E C55A H55F 109.5 . . ?
C53B C52B C51 106.0(10) . . ?
C53B C52B H52E 110.5 . . ?
C51 C52B H52E 110.5 . . ?
C53B C52B H52F 110.5 . . ?
C51 C52B H52F 110.5 . . ?
H52E C52B H52F 108.7 . . ?
C54B C53B C52B 118.6(13) . . ?
C54B C53B H53E 107.7 . . ?
C52B C53B H53E 107.7 . . ?
C54B C53B H53F 107.7 . . ?
C52B C53B H53F 107.7 . . ?
H53E C53B H53F 107.1 . . ?
C53B C54B C55B 123.1(14) . . ?
C53B C54B H54E 106.5 . . ?
C55B C54B H54E 106.5 . . ?
C53B C54B H54F 106.5 . . ?
C55B C54B H54F 106.5 . . ?
H54E C54B H54F 106.5 . . ?
C54B C55B H55G 109.5 . . ?
C54B C55B H55H 109.5 . . ?
H55G C55B H55H 109.5 . . ?
C54B C55B H55I 109.5 . . ?
H55G C55B H55I 109.5 . . ?
H55H C55B H55I 109.5 . . ?
C57 C56 C60 108.4(3) . . ?
C57 C56 C61 127.4(3) . . ?
C60 C56 C61 123.7(3) . . ?
C57 C56 Fe2 70.4(2) . . ?
C60 C56 Fe2 70.0(2) . . ?
C61 C56 Fe2 131.9(3) . . ?
C56 C57 C58 107.8(3) . . ?
C56 C57 C71 127.6(3) . . ?
C58 C57 C71 124.4(3) . . ?
C56 C57 Fe2 69.2(2) . . ?
C58 C57 Fe2 70.6(2) . . ?
C71 C57 Fe2 129.2(3) . . ?
C59 C58 C57 108.4(3) . . ?
C59 C58 C81 125.0(3) . . ?
C57 C58 C81 126.1(3) . . ?
C59 C58 Fe2 69.8(2) . . ?
C57 C58 Fe2 69.0(2) . . ?
C81 C58 Fe2 133.5(3) . . ?
C58 C59 C60 107.8(3) . . ?
C58 C59 C91 125.0(3) . . ?
C60 C59 C91 126.5(3) . . ?
C58 C59 Fe2 70.2(2) . . ?
C60 C59 Fe2 68.9(2) . . ?
C91 C59 Fe2 133.6(3) . . ?
C56 C60 C59 107.7(3) . . ?
C56 C60 C101 126.2(4) . . ?
C59 C60 C101 125.5(3) . . ?
C56 C60 Fe2 69.2(2) . . ?
C59 C60 Fe2 70.6(2) . . ?
C101 C60 Fe2 132.3(3) . . ?
C63 C61 C62 117.7(4) . . ?
C63 C61 C56 123.8(4) . . ?
C62 C61 C56 118.5(3) . . ?
C64 C62 C61 121.2(4) . . ?
C64 C62 H62 119.4 . . ?
C61 C62 H62 119.4 . . ?
C61 C63 C65 120.1(4) . . ?
C61 C63 H63 119.9 . . ?
C65 C63 H63 119.9 . . ?
C62 C64 C66 121.1(4) . . ?
C62 C64 H64 119.5 . . ?
C66 C64 H64 119.5 . . ?
C66 C65 C63 121.6(4) . . ?
C66 C65 H65 119.2 . . ?
C63 C65 H65 119.2 . . ?
C65 C66 C64 118.2(4) . . ?
C65 C66 C67 118.7(10) . . ?
C64 C66 C67 122.9(9) . . ?
C65 C66 C67A 124.9(13) . . ?
C64 C66 C67A 116.3(13) . . ?
C66 C67 C68 109(2) . . ?
C66 C67 H67A 109.8 . . ?
C68 C67 H67A 109.8 . . ?
C66 C67 H67B 109.8 . . ?
C68 C67 H67B 109.8 . . ?
H67A C67 H67B 108.2 . . ?
C69 C68 C67 107(2) . . ?
C69 C68 H68A 110.3 . . ?
C67 C68 H68A 110.3 . . ?
C69 C68 H68B 110.3 . . ?
C67 C68 H68B 110.3 . . ?
H68A C68 H68B 108.6 . . ?
C68 C69 C70 107(3) . . ?
C68 C69 H69A 110.3 . . ?
C70 C69 H69A 110.3 . . ?
C68 C69 H69B 110.3 . . ?
C70 C69 H69B 110.3 . . ?
H69A C69 H69B 108.6 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C68A C67A C66 117(3) . . ?
C68A C67A H67C 107.9 . . ?
C66 C67A H67C 107.9 . . ?
C68A C67A H67D 107.9 . . ?
C66 C67A H67D 107.9 . . ?
H67C C67A H67D 107.2 . . ?
C67A C68A C69A 121(3) . . ?
C67A C68A H68C 107.1 . . ?
C69A C68A H68C 107.1 . . ?
C67A C68A H68D 107.1 . . ?
C69A C68A H68D 107.1 . . ?
H68C C68A H68D 106.8 . . ?
C70A C69A C68A 118(3) . . ?
C70A C69A H69C 107.9 . . ?
C68A C69A H69C 107.9 . . ?
C70A C69A H69D 107.9 . . ?
C68A C69A H69D 107.9 . . ?
H69C C69A H69D 107.2 . . ?
C69A C70A H70D 109.5 . . ?
C69A C70A H70E 109.5 . . ?
H70D C70A H70E 109.5 . . ?
C69A C70A H70F 109.5 . . ?
H70D C70A H70F 109.5 . . ?
H70E C70A H70F 109.5 . . ?
C73 C71 C72 118.4(4) . . ?
C73 C71 C57 120.1(4) . . ?
C72 C71 C57 121.4(3) . . ?
C74 C72 C71 120.9(4) . . ?
C74 C72 H72 119.5 . . ?
C71 C72 H72 119.5 . . ?
C71 C73 C75 119.4(4) . . ?
C71 C73 H73 120.3 . . ?
C75 C73 H73 120.3 . . ?
C72 C74 C76 120.9(4) . . ?
C72 C74 H74 119.5 . . ?
C76 C74 H74 119.5 . . ?
C76 C75 C73 122.4(4) . . ?
C76 C75 H75 118.8 . . ?
C73 C75 H75 118.8 . . ?
C75 C76 C74 117.9(4) . . ?
C75 C76 C77B 112.4(6) . . ?
C74 C76 C77B 129.7(7) . . ?
C75 C76 C77 125.6(12) . . ?
C74 C76 C77 115.7(11) . . ?
C75 C76 C77A 132.8(10) . . ?
C74 C76 C77A 108.5(10) . . ?
C76 C77 C78 102.1(12) . . ?
C76 C77 H77A 111.3 . . ?
C78 C77 H77A 111.3 . . ?
C76 C77 H77B 111.3 . . ?
C78 C77 H77B 111.3 . . ?
H77A C77 H77B 109.2 . . ?
C79 C78 C77 101.1(18) . . ?
C79 C78 H78A 111.6 . . ?
C77 C78 H78A 111.6 . . ?
C79 C78 H78B 111.6 . . ?
C77 C78 H78B 111.6 . . ?
H78A C78 H78B 109.4 . . ?
C78 C79 C80 108.7(18) . . ?
C78 C79 H79A 109.9 . . ?
C80 C79 H79A 109.9 . . ?
C78 C79 H79B 109.9 . . ?
C80 C79 H79B 109.9 . . ?
H79A C79 H79B 108.3 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C78A C77A C76 134(2) . . ?
C78A C77A H77C 103.7 . . ?
C76 C77A H77C 103.7 . . ?
C78A C77A H77D 103.7 . . ?
C76 C77A H77D 103.7 . . ?
H77C C77A H77D 105.4 . . ?
C77A C78A C79A 112(2) . . ?
C77A C78A H78C 109.3 . . ?
C79A C78A H78C 109.3 . . ?
C77A C78A H78D 109.3 . . ?
C79A C78A H78D 109.3 . . ?
H78C C78A H78D 108.0 . . ?
C80A C79A C78A 119.3(19) . . ?
C80A C79A H79C 107.5 . . ?
C78A C79A H79C 107.5 . . ?
C80A C79A H79D 107.5 . . ?
C78A C79A H79D 107.5 . . ?
H79C C79A H79D 107.0 . . ?
C79A C80A H80D 109.5 . . ?
C79A C80A H80E 109.5 . . ?
H80D C80A H80E 109.5 . . ?
C79A C80A H80F 109.5 . . ?
H80D C80A H80F 109.5 . . ?
H80E C80A H80F 109.5 . . ?
C76 C77B C78B 111.8(15) . . ?
C76 C77B H77E 109.3 . . ?
C78B C77B H77E 109.3 . . ?
C76 C77B H77F 109.3 . . ?
C78B C77B H77F 109.3 . . ?
H77E C77B H77F 107.9 . . ?
C79B C78B C77B 128(2) . . ?
C79B C78B H78E 105.4 . . ?
C77B C78B H78E 105.4 . . ?
C79B C78B H78F 105.4 . . ?
C77B C78B H78F 105.4 . . ?
H78E C78B H78F 106.0 . . ?
C78B C79B C80B 111(2) . . ?
C78B C79B H79E 109.5 . . ?
C80B C79B H79E 109.5 . . ?
C78B C79B H79F 109.5 . . ?
C80B C79B H79F 109.5 . . ?
H79E C79B H79F 108.1 . . ?
C79B C80B H80G 109.5 . . ?
C79B C80B H80H 109.5 . . ?
H80G C80B H80H 109.5 . . ?
C79B C80B H80I 109.5 . . ?
H80G C80B H80I 109.5 . . ?
H80H C80B H80I 109.5 . . ?
C82 C81 C83 117.9(4) . . ?
C82 C81 C58 119.7(3) . . ?
C83 C81 C58 122.2(3) . . ?
C84 C82 C81 121.0(4) . . ?
C84 C82 H82 119.5 . . ?
C81 C82 H82 119.5 . . ?
C85 C83 C81 120.6(4) . . ?
C85 C83 H83 119.7 . . ?
C81 C83 H83 119.7 . . ?
C86 C84 C82 120.8(4) . . ?
C86 C84 H84 119.6 . . ?
C82 C84 H84 119.6 . . ?
C83 C85 C86 121.0(4) . . ?
C83 C85 H85 119.5 . . ?
C86 C85 H85 119.5 . . ?
C84 C86 C85 118.8(4) . . ?
C84 C86 C87A 128.2(7) . . ?
C85 C86 C87A 113.0(7) . . ?
C84 C86 C87 115.7(8) . . ?
C85 C86 C87 123.5(8) . . ?
C84 C86 C87B 109.7(8) . . ?
C85 C86 C87B 130.0(9) . . ?
C86 C87 C88 97.4(11) . . ?
C86 C87 H87A 112.3 . . ?
C88 C87 H87A 112.3 . . ?
C86 C87 H87B 112.3 . . ?
C88 C87 H87B 112.3 . . ?
H87A C87 H87B 109.9 . . ?
C89 C88 C87 112.7(18) . . ?
C89 C88 H88A 109.1 . . ?
C87 C88 H88A 109.1 . . ?
C89 C88 H88B 109.1 . . ?
C87 C88 H88B 109.1 . . ?
H88A C88 H88B 107.8 . . ?
C90 C89 C88 117(2) . . ?
C90 C89 H89A 108.0 . . ?
C88 C89 H89A 108.0 . . ?
C90 C89 H89B 108.0 . . ?
C88 C89 H89B 108.0 . . ?
H89A C89 H89B 107.2 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C88A C87A C86 130.8(16) . . ?
C88A C87A H87C 104.6 . . ?
C86 C87A H87C 104.6 . . ?
C88A C87A H87D 104.6 . . ?
C86 C87A H87D 104.6 . . ?
H87C C87A H87D 105.7 . . ?
C87A C88A C89A 127.0(19) . . ?
C87A C88A H88C 105.6 . . ?
C89A C88A H88C 105.6 . . ?
C87A C88A H88D 105.6 . . ?
C89A C88A H88D 105.6 . . ?
H88C C88A H88D 106.1 . . ?
C90A C89A C88A 119(2) . . ?
C90A C89A H89C 107.4 . . ?
C88A C89A H89C 107.4 . . ?
C90A C89A H89D 107.4 . . ?
C88A C89A H89D 107.4 . . ?
H89C C89A H89D 107.0 . . ?
C89A C90A H90D 109.5 . . ?
C89A C90A H90E 109.5 . . ?
H90D C90A H90E 109.5 . . ?
C89A C90A H90F 109.5 . . ?
H90D C90A H90F 109.5 . . ?
H90E C90A H90F 109.5 . . ?
C88B C87B C86 83.8(11) . . ?
C88B C87B H87E 114.7 . . ?
C86 C87B H87E 114.7 . . ?
C88B C87B H87F 114.7 . . ?
C86 C87B H87F 114.7 . . ?
H87E C87B H87F 111.8 . . ?
C89B C88B C87B 119.2(15) . . ?
C89B C88B H88E 107.5 . . ?
C87B C88B H88E 107.5 . . ?
C89B C88B H88F 107.5 . . ?
C87B C88B H88F 107.5 . . ?
H88E C88B H88F 107.0 . . ?
C88B C89B C90B 87.4(10) . . ?
C88B C89B H89E 114.1 . . ?
C90B C89B H89E 114.1 . . ?
C88B C89B H89F 114.1 . . ?
C90B C89B H89F 114.1 . . ?
H89E C89B H89F 111.3 . . ?
C89B C90B H90G 109.5 . . ?
C89B C90B H90H 109.5 . . ?
H90G C90B H90H 109.5 . . ?
C89B C90B H90I 109.5 . . ?
H90G C90B H90I 109.5 . . ?
H90H C90B H90I 109.5 . . ?
C92 C91 C93 118.2(4) . . ?
C92 C91 C59 118.6(3) . . ?
C93 C91 C59 123.1(4) . . ?
C94 C92 C91 121.9(4) . . ?
C94 C92 H92 119.0 . . ?
C91 C92 H92 119.0 . . ?
C91 C93 C95 118.8(4) . . ?
C91 C93 H93 120.6 . . ?
C95 C93 H93 120.6 . . ?
C96 C94 C92 120.3(5) . . ?
C96 C94 H94 119.8 . . ?
C92 C94 H94 119.8 . . ?
C96 C95 C93 122.0(4) . . ?
C96 C95 H95 119.0 . . ?
C93 C95 H95 119.0 . . ?
C94 C96 C95 118.7(4) . . ?
C94 C96 C97 120.4(5) . . ?
C95 C96 C97 120.9(5) . . ?
C96 C97 C98 114.4(4) . . ?
C96 C97 H97A 108.7 . . ?
C98 C97 H97A 108.7 . . ?
C96 C97 H97B 108.7 . . ?
C98 C97 H97B 108.7 . . ?
H97A C97 H97B 107.6 . . ?
C99 C98 C97 111.1(4) . . ?
C99 C98 H98A 109.4 . . ?
C97 C98 H98A 109.4 . . ?
C99 C98 H98B 109.4 . . ?
C97 C98 H98B 109.4 . . ?
H98A C98 H98B 108.0 . . ?
C98 C99 C100 113.3(5) . . ?
C98 C99 H99A 108.9 . . ?
C100 C99 H99A 108.9 . . ?
C98 C99 H99B 108.9 . . ?
C100 C99 H99B 108.9 . . ?
H99A C99 H99B 107.7 . . ?
C99 C100 H1A 109.5 . . ?
C99 C100 H1B 109.5 . . ?
H1A C100 H1B 109.5 . . ?
C99 C100 H1C 109.5 . . ?
H1A C100 H1C 109.5 . . ?
H1B C100 H1C 109.5 . . ?
C102 C101 C103 117.2(4) . . ?
C102 C101 C60 123.7(4) . . ?
C103 C101 C60 118.9(3) . . ?
C104 C102 C101 120.8(4) . . ?
C104 C102 H102 119.6 . . ?
C101 C102 H102 119.6 . . ?
C105 C103 C101 120.9(4) . . ?
C105 C103 H103 119.6 . . ?
C101 C103 H103 119.6 . . ?
C106 C104 C102 122.2(5) . . ?
C106 C104 H104 118.9 . . ?
C102 C104 H104 118.9 . . ?
C103 C105 C106 121.8(4) . . ?
C103 C105 H105 119.1 . . ?
C106 C105 H105 119.1 . . ?
C104 C106 C105 117.1(4) . . ?
C104 C106 C107 123.0(6) . . ?
C105 C106 C107 119.1(6) . . ?
C104 C106 C112 114.6(7) . . ?
C105 C106 C112 125.3(7) . . ?
C108 C107 C106 108.0(7) . . ?
C108 C107 H10E 110.1 . . ?
C106 C107 H10E 110.1 . . ?
C108 C107 H10F 110.1 . . ?
C106 C107 H10F 110.1 . . ?
H10E C107 H10F 108.4 . . ?
C107 C108 C109 111.8(7) . . ?
C107 C108 H10A 109.3 . . ?
C109 C108 H10A 109.3 . . ?
C107 C108 H10B 109.3 . . ?
C109 C108 H10B 109.3 . . ?
H10A C108 H10B 107.9 . . ?
C110 C109 C108 112.9(9) . . ?
C110 C109 H10C 109.0 . . ?
C108 C109 H10C 109.0 . . ?
C110 C109 H10D 109.0 . . ?
C108 C109 H10D 109.0 . . ?
H10C C109 H10D 107.8 . . ?
C109 C110 H11A 109.5 . . ?
C109 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
C109 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C113 C112 C106 111.3(11) . . ?
C113 C112 H11D 109.4 . . ?
C106 C112 H11D 109.4 . . ?
C113 C112 H11E 109.4 . . ?
C106 C112 H11E 109.4 . . ?
H11D C112 H11E 108.0 . . ?
C114 C113 C112 112.9(12) . . ?
C114 C113 H11K 109.0 . . ?
C112 C113 H11K 109.0 . . ?
C114 C113 H11L 109.0 . . ?
C112 C113 H11L 109.0 . . ?
H11K C113 H11L 107.8 . . ?
C115 C114 C113 110.0(14) . . ?
C115 C114 H11F 109.7 . . ?
C113 C114 H11F 109.7 . . ?
C115 C114 H11G 109.7 . . ?
C113 C114 H11G 109.7 . . ?
H11F C114 H11G 108.2 . . ?
C114 C115 H11H 109.5 . . ?
C114 C115 H11I 109.5 . . ?
H11H C115 H11I 109.5 . . ?
C114 C115 H11J 109.5 . . ?
H11H C115 H11J 109.5 . . ?
H11I C115 H11J 109.5 . . ?

_refine_diff_density_max         0.734
_refine_diff_density_min         -1.009
_refine_diff_density_rms         0.074


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

data_4
_database_code_depnum_ccdc_archive 'CCDC 1811901'
_audit_update_record             
;
2017-12-18 deposited with the CCDC.
2018-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C165 H195 As6 Fe3, (C H3 C N)0.50'
_chemical_formula_sum            'C166 H196.50 As6 Fe3 N0.50'
_chemical_formula_weight         2815.80

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'
Fe Fe -1.1336 3.1974 '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'
Cl Cl 0.3639 0.7018 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.9595(4)
_cell_length_b                   20.6577(5)
_cell_length_c                   23.1771(3)
_cell_angle_alpha                98.9194(14)
_cell_angle_beta                 106.1842(14)
_cell_angle_gamma                114.402(2)
_cell_volume                     7152.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    122.9(5)
_cell_measurement_reflns_used    22809
_cell_measurement_theta_min      4.1660
_cell_measurement_theta_max      66.2090

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_F_000             2944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.399
_exptl_crystal_size_mid          0.194
_exptl_crystal_size_min          0.062
_shelx_estimated_absorpt_T_min   0.277
_shelx_estimated_absorpt_T_max   0.775
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.0521
0 -1 0 0.0101
0 0 1 0.1623
0 0 -1 0.1443
1 0 0 0.1176
-1 0 0 0.0406
-1 1 0 0.0820
1 -1 0 0.1070
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
0.0005 0.9996 -0.0004 0.0028 -0.0395 -0.0764
-0.0005 -0.9996 0.0004 -0.0028 0.0395 0.0764
0.0003 0.0003 0.9997 -0.0684 -0.0143 -0.0204
-0.0003 -0.0003 -0.9997 0.0684 0.0143 0.0204
1.0007 -0.0005 -0.0003 -0.0274 0.0522 -0.0831
-1.0007 0.0005 0.0003 0.0274 -0.0522 0.0831
-1.0002 1.0002 -0.0000 0.0302 -0.0917 0.0067
1.0002 -1.0002 0.0000 -0.0302 0.0917 -0.0067
_exptl_absorpt_coefficient_mu    4.328
_exptl_absorpt_correction_T_min  0.343
_exptl_absorpt_correction_T_max  0.772
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.753
_oxdiff_exptl_absorpt_empirical_full_max 1.404
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

_diffrn_ambient_temperature      122.9(5)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_detector                 'CCD plate'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_type            Ruby
_diffrn_detector_area_resol_mean 10.5431
_diffrn_reflns_number            63365
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.922
_diffrn_reflns_theta_max         66.653
_diffrn_reflns_theta_full        66.653
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.969
_reflns_number_total             24535
_reflns_number_gt                17758
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1323P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         24528
_refine_ls_number_parameters     1741
_refine_ls_number_restraints     324
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0606
_refine_ls_wR_factor_ref         0.1831
_refine_ls_wR_factor_gt          0.1771
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0254(3) 0.0576(3) 0.6327(2) 0.0399(10) Uani 1 1 d . . . . .
C2 C 0.0564(3) 0.0038(2) 0.63179(19) 0.0380(10) Uani 1 1 d . . . . .
C3 C 0.1400(3) 0.0348(3) 0.6252(2) 0.0411(11) Uani 1 1 d . . . . .
C4 C 0.1616(3) 0.1099(3) 0.6225(2) 0.0415(11) Uani 1 1 d . . . . .
C5 C 0.0917(3) 0.1241(2) 0.6267(2) 0.0395(11) Uani 1 1 d . . . . .
C6 C -0.0627(3) 0.0447(3) 0.6326(2) 0.0409(11) Uani 1 1 d . . . . .
C7 C -0.0736(3) 0.0993(3) 0.6676(2) 0.0448(11) Uani 1 1 d . . . . .
H7 H -0.0232 0.1459 0.6932 0.054 Uiso 1 1 calc R U . . .
C8 C -0.1387(3) -0.0221(3) 0.5939(2) 0.0438(11) Uani 1 1 d . . . . .
H8 H -0.1340 -0.0600 0.5687 0.053 Uiso 1 1 calc R U . . .
C9 C -0.1554(4) 0.0870(3) 0.6657(3) 0.0576(14) Uani 1 1 d . . . . .
H9 H -0.1601 0.1251 0.6906 0.069 Uiso 1 1 calc R U . . .
C10 C -0.2224(3) -0.0336(3) 0.5920(3) 0.0505(13) Uani 1 1 d . . . . .
H10 H -0.2734 -0.0794 0.5653 0.061 Uiso 1 1 calc R U . . .
C11 C -0.2323(4) 0.0195(3) 0.6280(3) 0.0550(14) Uani 1 1 d . . . . .
C12 C -0.3217(4) 0.0077(4) 0.6261(4) 0.0733(18) Uani 1 1 d . . . . .
H12A H -0.3202 0.0155 0.6698 0.088 Uiso 1 1 calc R U . . .
H12B H -0.3661 -0.0449 0.6015 0.088 Uiso 1 1 calc R U . . .
C13 C -0.3517(4) 0.0584(4) 0.5976(3) 0.0697(16) Uani 1 1 d . . . . .
H13A H -0.3610 0.0459 0.5523 0.084 Uiso 1 1 calc R U . . .
H13B H -0.3041 0.1108 0.6186 0.084 Uiso 1 1 calc R U . . .
C14 C -0.4365(5) 0.0521(5) 0.6038(4) 0.090(2) Uani 1 1 d . . . . .
H14A H -0.4263 0.0677 0.6492 0.108 Uiso 1 1 calc R U . . .
H14B H -0.4834 -0.0008 0.5851 0.108 Uiso 1 1 calc R U . . .
C15 C -0.4686(6) 0.1008(5) 0.5708(5) 0.110(3) Uani 1 1 d . . . . .
H15A H -0.5231 0.0950 0.5761 0.165 Uiso 1 1 calc R U . . .
H15B H -0.4229 0.1533 0.5898 0.165 Uiso 1 1 calc R U . . .
H15C H -0.4800 0.0848 0.5257 0.165 Uiso 1 1 calc R U . . .
C16 C 0.0066(3) -0.0763(2) 0.6271(2) 0.0381(10) Uani 1 1 d . . . . .
C17 C -0.0297(3) -0.0993(3) 0.6709(2) 0.0480(12) Uani 1 1 d . . . . .
H17 H -0.0231 -0.0630 0.7054 0.058 Uiso 1 1 calc R U . . .
C18 C -0.0058(3) -0.1305(3) 0.5767(2) 0.0450(11) Uani 1 1 d . . . . .
H18 H 0.0171 -0.1160 0.5458 0.054 Uiso 1 1 calc R U . . .
C19 C -0.0756(4) -0.1750(3) 0.6648(3) 0.0603(15) Uani 1 1 d . . . . .
H19 H -0.1003 -0.1899 0.6948 0.072 Uiso 1 1 calc R U . . .
C20 C -0.0515(4) -0.2063(3) 0.5707(3) 0.0544(13) Uani 1 1 d . . . . .
H20 H -0.0592 -0.2427 0.5358 0.065 Uiso 1 1 calc R U . . .
C21 C -0.0854(4) -0.2289(3) 0.6143(3) 0.0646(16) Uani 1 1 d D . . . .
C22 C -0.1305(7) -0.3115(4) 0.6084(4) 0.111(2) Uani 1 1 d D U . . .
H22A H -0.1668 -0.3416 0.5635 0.133 Uiso 0.55 1 calc R U P A 1
H22B H -0.1698 -0.3213 0.6323 0.133 Uiso 0.55 1 calc R U P A 1
H22C H -0.1895 -0.3252 0.6098 0.133 Uiso 0.45 1 calc R U P B 2
H22D H -0.1401 -0.3400 0.5661 0.133 Uiso 0.45 1 calc R U P B 2
C23 C -0.0569(12) -0.3339(8) 0.6356(9) 0.119(4) Uani 0.55 1 d D U P C 1
H23A H -0.0200 -0.3249 0.6099 0.143 Uiso 0.55 1 calc R U P C 1
H23B H -0.0183 -0.2997 0.6791 0.143 Uiso 0.55 1 calc R U P C 1
C24 C -0.0870(13) -0.4137(7) 0.6381(9) 0.138(5) Uani 0.55 1 d D U P C 1
H24A H -0.1240 -0.4232 0.6637 0.166 Uiso 0.55 1 calc R U P C 1
H24B H -0.1249 -0.4483 0.5947 0.166 Uiso 0.55 1 calc R U P C 1
C25 C -0.0146(14) -0.4316(9) 0.6647(9) 0.150(6) Uani 0.55 1 d D U P C 1
H25A H -0.0403 -0.4839 0.6644 0.225 Uiso 0.55 1 calc R U P C 1
H25B H 0.0216 -0.4240 0.6391 0.225 Uiso 0.55 1 calc R U P C 1
H25C H 0.0225 -0.3988 0.7082 0.225 Uiso 0.55 1 calc R U P C 1
C23B C -0.085(2) -0.337(2) 0.6560(17) 0.200(7) Uani 0.45 1 d D U P C 2
H23C H -0.1219 -0.3912 0.6496 0.240 Uiso 0.45 1 calc R U P C 2
H23D H -0.0703 -0.3084 0.6995 0.240 Uiso 0.45 1 calc R U P C 2
C24B C 0.001(2) -0.323(2) 0.6433(19) 0.200(7) Uani 0.45 1 d D U P C 2
H24C H 0.0424 -0.2688 0.6569 0.240 Uiso 0.45 1 calc R U P C 2
H24D H -0.0137 -0.3442 0.5978 0.240 Uiso 0.45 1 calc R U P C 2
C25B C 0.043(2) -0.363(2) 0.6834(17) 0.200(7) Uani 0.45 1 d D U P C 2
H25D H 0.0970 -0.3564 0.6776 0.300 Uiso 0.45 1 calc R U P C 2
H25E H 0.0561 -0.3418 0.7282 0.300 Uiso 0.45 1 calc R U P C 2
H25F H 0.0003 -0.4168 0.6695 0.300 Uiso 0.45 1 calc R U P C 2
C26 C 0.1888(3) -0.0043(3) 0.6138(2) 0.0423(11) Uani 1 1 d . . . . .
C27 C 0.2123(3) -0.0434(3) 0.6528(2) 0.0508(13) Uani 1 1 d . . . . .
H27 H 0.2000 -0.0424 0.6902 0.061 Uiso 1 1 calc R U . . .
C28 C 0.2076(3) -0.0088(3) 0.5586(2) 0.0501(13) Uani 1 1 d . . . . .
H28 H 0.1920 0.0167 0.5306 0.060 Uiso 1 1 calc R U . . .
C29 C 0.2529(4) -0.0832(4) 0.6378(3) 0.0653(16) Uani 1 1 d . . . . .
H29 H 0.2680 -0.1094 0.6653 0.078 Uiso 1 1 calc R U . . .
C30 C 0.2479(4) -0.0493(4) 0.5447(3) 0.0603(15) Uani 1 1 d . . . . .
H30 H 0.2592 -0.0517 0.5069 0.072 Uiso 1 1 calc R U . . .
C31 C 0.2727(4) -0.0869(4) 0.5845(3) 0.0641(15) Uani 1 1 d D . . . .
C32 C 0.3193(5) -0.1299(4) 0.5694(3) 0.0810(19) Uani 1 1 d D U . . .
H32A H 0.3599 -0.1029 0.5497 0.097 Uiso 1 1 calc R U . . .
H32B H 0.3551 -0.1327 0.6091 0.097 Uiso 1 1 calc R U . . .
C33 C 0.2572(5) -0.2049(4) 0.5270(4) 0.095(2) Uani 1 1 d D U . . .
H33A H 0.2917 -0.2281 0.5157 0.114 Uiso 1 1 calc R U . . .
H33B H 0.2224 -0.2006 0.4877 0.114 Uiso 1 1 calc R U . . .
C34 C 0.1942(7) -0.2568(6) 0.5490(5) 0.117(3) Uani 1 1 d D U . . .
H34A H 0.1498 -0.3015 0.5124 0.140 Uiso 1 1 calc R U . . .
H34B H 0.1625 -0.2323 0.5632 0.140 Uiso 1 1 calc R U . . .
C35 C 0.2328(10) -0.2832(9) 0.6024(8) 0.200(7) Uani 1 1 d D U . . .
H35A H 0.1850 -0.3173 0.6129 0.300 Uiso 1 1 calc R U . . .
H35B H 0.2626 -0.3094 0.5888 0.300 Uiso 1 1 calc R U . . .
H35C H 0.2754 -0.2400 0.6398 0.300 Uiso 1 1 calc R U . . .
C36 C 0.2359(3) 0.1551(3) 0.6041(2) 0.0446(11) Uani 1 1 d . . . . .
C37 C 0.3216(3) 0.1690(3) 0.6327(2) 0.0539(14) Uani 1 1 d . . . . .
H37 H 0.3370 0.1548 0.6695 0.065 Uiso 1 1 calc R U . . .
C38 C 0.2161(3) 0.1787(3) 0.5507(2) 0.0464(12) Uani 1 1 d . . . . .
H38 H 0.1581 0.1710 0.5302 0.056 Uiso 1 1 calc R U . . .
C39 C 0.3861(4) 0.2031(3) 0.6095(2) 0.0555(14) Uani 1 1 d . . . . .
H39 H 0.4444 0.2115 0.6302 0.067 Uiso 1 1 calc R U . . .
C40 C 0.2818(4) 0.2133(3) 0.5280(2) 0.0535(13) Uani 1 1 d . . . . .
H40 H 0.2673 0.2290 0.4920 0.064 Uiso 1 1 calc R U . . .
C41 C 0.3663(4) 0.2254(3) 0.5558(2) 0.0548(14) Uani 1 1 d . . . . .
C42 C 0.4361(5) 0.2619(3) 0.5303(3) 0.0710(17) Uani 1 1 d . U . . .
H42A H 0.4789 0.2428 0.5408 0.085 Uiso 0.6 1 calc R U P D 1
H42B H 0.4075 0.2459 0.4837 0.085 Uiso 0.6 1 calc R U P D 1
H42C H 0.4242 0.2993 0.5134 0.085 Uiso 0.4 1 calc R U P E 2
H42D H 0.4933 0.2902 0.5669 0.085 Uiso 0.4 1 calc R U P E 2
C43 C 0.4843(8) 0.3416(6) 0.5525(6) 0.081(3) Uani 0.6 1 d . . P F 1
H43A H 0.5330 0.3578 0.5369 0.097 Uiso 0.6 1 calc R U P F 1
H43B H 0.5116 0.3574 0.5992 0.097 Uiso 0.6 1 calc R U P F 1
C44 C 0.4313(10) 0.3853(7) 0.5337(6) 0.089(4) Uani 0.6 1 d . . P F 1
H44A H 0.4699 0.4382 0.5600 0.107 Uiso 0.6 1 calc R U P F 1
H44B H 0.3798 0.3656 0.5461 0.107 Uiso 0.6 1 calc R U P F 1
C45 C 0.3959(12) 0.3841(11) 0.4626(8) 0.090(5) Uani 0.6 1 d . . P F 1
H45A H 0.3648 0.4136 0.4589 0.134 Uiso 0.6 1 calc R U P F 1
H45B H 0.4458 0.4055 0.4494 0.134 Uiso 0.6 1 calc R U P F 1
H45C H 0.3551 0.3324 0.4355 0.134 Uiso 0.6 1 calc R U P F 1
C43B C 0.4496(12) 0.2191(10) 0.4825(9) 0.080(4) Uani 0.4 1 d . U P F 2
H43C H 0.3959 0.1982 0.4435 0.096 Uiso 0.4 1 calc R U P F 2
H43D H 0.4503 0.1761 0.4960 0.096 Uiso 0.4 1 calc R U P F 2
C44B C 0.5257(14) 0.2510(13) 0.4639(10) 0.099(6) Uani 0.4 1 d . U P F 2
H44C H 0.5786 0.2578 0.4978 0.118 Uiso 0.4 1 calc R U P F 2
H44D H 0.5362 0.3011 0.4609 0.118 Uiso 0.4 1 calc R U P F 2
C45B C 0.515(3) 0.197(2) 0.3917(18) 0.120(11) Uani 0.4 1 d . U P F 2
H45D H 0.5684 0.2231 0.3833 0.180 Uiso 0.4 1 calc R U P F 2
H45E H 0.5061 0.1482 0.3943 0.180 Uiso 0.4 1 calc R U P F 2
H45F H 0.4636 0.1916 0.3574 0.180 Uiso 0.4 1 calc R U P F 2
C46 C 0.0836(3) 0.1904(3) 0.6177(2) 0.0434(11) Uani 1 1 d . . . . .
C47 C 0.0031(4) 0.1841(3) 0.5810(2) 0.0503(12) Uani 1 1 d . . . . .
H47 H -0.0481 0.1363 0.5625 0.060 Uiso 1 1 calc R U . . .
C48 C 0.1580(4) 0.2621(3) 0.6423(2) 0.0543(14) Uani 1 1 d . . . . .
H48 H 0.2142 0.2682 0.6665 0.065 Uiso 1 1 calc R U . . .
C49 C -0.0032(4) 0.2469(4) 0.5710(3) 0.0654(16) Uani 1 1 d . . . . .
H49 H -0.0587 0.2411 0.5459 0.078 Uiso 1 1 calc R U . . .
C50 C 0.1506(5) 0.3232(3) 0.6318(3) 0.0674(17) Uani 1 1 d . . . . .
H50 H 0.2020 0.3709 0.6490 0.081 Uiso 1 1 calc R U . . .
C51 C 0.0700(5) 0.3177(4) 0.5968(3) 0.0744(18) Uani 1 1 d D . . . .
C52 C 0.0625(7) 0.3849(4) 0.5878(4) 0.105(3) Uani 1 1 d D . . . .
H52A H 0.0076 0.3798 0.5929 0.126 Uiso 0.5 1 calc R U P G -1
H52B H 0.1125 0.4287 0.6229 0.126 Uiso 0.5 1 calc R U P G -1
H52C H 0.0069 0.3686 0.5517 0.126 Uiso 0.5 1 calc R U P H -2
H52D H 0.1122 0.4163 0.5768 0.126 Uiso 0.5 1 calc R U P H -2
C53 C 0.0613(13) 0.4030(9) 0.5292(8) 0.105(5) Uani 0.5 1 d D U P I -1
H53A H 0.0098 0.3604 0.4940 0.126 Uiso 0.5 1 calc R U P I -1
H53B H 0.1150 0.4064 0.5230 0.126 Uiso 0.5 1 calc R U P I -1
C54 C 0.0573(16) 0.4739(11) 0.5233(13) 0.149(8) Uani 0.5 1 d D U P I -1
H54A H 0.0972 0.5143 0.5638 0.179 Uiso 0.5 1 calc R U P I -1
H54B H 0.0795 0.4891 0.4904 0.179 Uiso 0.5 1 calc R U P I -1
C55 C -0.0346(18) 0.4659(18) 0.5067(17) 0.202(13) Uani 0.5 1 d D U P I -1
H55A H -0.0322 0.5135 0.5037 0.302 Uiso 0.5 1 calc R U P I -1
H55B H -0.0744 0.4269 0.4661 0.302 Uiso 0.5 1 calc R U P I -1
H55C H -0.0566 0.4521 0.5396 0.302 Uiso 0.5 1 calc R U P I -1
C53B C 0.0634(13) 0.4311(9) 0.6446(7) 0.110(6) Uani 0.5 1 d D U P I -2
H53C H 0.0063 0.4013 0.6482 0.132 Uiso 0.5 1 calc R U P I -2
H53D H 0.0612 0.4749 0.6335 0.132 Uiso 0.5 1 calc R U P I -2
C54B C 0.1343(13) 0.4622(11) 0.7118(8) 0.136(7) Uani 0.5 1 d D U P I -2
H54C H 0.1583 0.5169 0.7283 0.163 Uiso 0.5 1 calc R U P I -2
H54D H 0.1836 0.4522 0.7115 0.163 Uiso 0.5 1 calc R U P I -2
C55B C 0.0885(6) 0.4218(5) 0.7545(4) 0.0351(18) Uani 0.5 1 d D U P I -2
H55D H 0.1320 0.4404 0.7978 0.053 Uiso 0.5 1 calc R U P I -2
H55E H 0.0400 0.4322 0.7544 0.053 Uiso 0.5 1 calc R U P I -2
H55F H 0.0652 0.3678 0.7377 0.053 Uiso 0.5 1 calc R U P I -2
C56 C 0.1240(3) 0.1198(3) 0.9618(2) 0.0380(10) Uani 1 1 d . . . . .
C57 C 0.1588(3) 0.0681(3) 0.9646(2) 0.0400(11) Uani 1 1 d . . . . .
C58 C 0.0992(3) 0.0004(2) 0.9136(2) 0.0393(11) Uani 1 1 d . . . . .
C59 C 0.0256(3) 0.0097(3) 0.8785(2) 0.0395(11) Uani 1 1 d . . . . .
C60 C 0.0420(3) 0.0838(2) 0.9085(2) 0.0379(10) Uani 1 1 d . . . . .
C61 C 0.1587(3) 0.1920(2) 1.0095(2) 0.0388(11) Uani 1 1 d . . . . .
C62 C 0.1030(3) 0.2081(3) 1.0329(2) 0.0452(12) Uani 1 1 d . . . . .
H62 H 0.0420 0.1724 1.0172 0.054 Uiso 1 1 calc R U . . .
C63 C 0.2481(3) 0.2455(3) 1.0354(2) 0.0441(11) Uani 1 1 d . . . . .
H63 H 0.2882 0.2359 1.0209 0.053 Uiso 1 1 calc R U . . .
C64 C 0.1345(4) 0.2752(3) 1.0789(2) 0.0493(12) Uani 1 1 d . . . . .
H64 H 0.0946 0.2846 1.0937 0.059 Uiso 1 1 calc R U . . .
C65 C 0.2797(4) 0.3117(3) 1.0812(2) 0.0509(13) Uani 1 1 d . . . . .
H65 H 0.3411 0.3464 1.0979 0.061 Uiso 1 1 calc R U . . .
C66 C 0.2239(4) 0.3291(3) 1.1037(2) 0.0509(13) Uani 1 1 d . . . . .
C67 C 0.2575(4) 0.4010(3) 1.1525(3) 0.0616(15) Uani 1 1 d . . . . .
H67A H 0.2130 0.4183 1.1427 0.074 Uiso 1 1 calc R U . . .
H67B H 0.3120 0.4387 1.1502 0.074 Uiso 1 1 calc R U . . .
C68 C 0.2783(5) 0.3964(3) 1.2209(3) 0.0760(19) Uani 1 1 d . . . . .
H68A H 0.2248 0.3570 1.2229 0.091 Uiso 1 1 calc R U . . .
H68B H 0.3252 0.3818 1.2317 0.091 Uiso 1 1 calc R U . . .
C69 C 0.3080(6) 0.4691(4) 1.2692(3) 0.099(3) Uani 1 1 d . . . . .
H69A H 0.3633 0.5080 1.2687 0.118 Uiso 1 1 calc R U . . .
H69B H 0.2624 0.4850 1.2574 0.118 Uiso 1 1 calc R U . . .
C70 C 0.3239(6) 0.4629(5) 1.3346(4) 0.109 Uiso 1 1 d . U . . .
H70A H 0.3431 0.5113 1.3642 0.148 Uiso 1 1 calc R U . . .
H70B H 0.2691 0.4251 1.3355 0.148 Uiso 1 1 calc R U . . .
H70C H 0.3700 0.4482 1.3468 0.148 Uiso 1 1 calc R U . . .
C71 C 0.2347(3) 0.0777(3) 1.0193(2) 0.0415(11) Uani 1 1 d . . . . .
C72 C 0.2969(3) 0.0580(3) 1.0134(2) 0.0464(12) Uani 1 1 d . . . . .
H72 H 0.2961 0.0412 0.9726 0.056 Uiso 1 1 calc R U . . .
C73 C 0.2379(3) 0.1027(3) 1.0799(2) 0.0457(12) Uani 1 1 d . . . . .
H73 H 0.1958 0.1171 1.0851 0.055 Uiso 1 1 calc R U . . .
C74 C 0.3618(3) 0.0622(3) 1.0667(3) 0.0523(13) Uani 1 1 d . . . . .
H74 H 0.4042 0.0479 1.0616 0.063 Uiso 1 1 calc R U . . .
C75 C 0.3022(3) 0.1067(3) 1.1327(2) 0.0527(14) Uani 1 1 d . . . . .
H75 H 0.3028 0.1235 1.1735 0.063 Uiso 1 1 calc R U . . .
C76 C 0.3643(4) 0.0872(3) 1.1271(2) 0.0537(14) Uani 1 1 d D . . . .
C77 C 0.4349(4) 0.0942(4) 1.1854(3) 0.0722(18) Uani 1 1 d D . . . .
H77A H 0.4923 0.1348 1.1896 0.087 Uiso 1 1 calc R U . . .
H77B H 0.4225 0.1103 1.2226 0.087 Uiso 1 1 calc R U . . .
C78 C 0.4453(5) 0.0294(4) 1.1887(3) 0.081(2) Uani 1 1 d D . . . .
H78A H 0.4693 0.0192 1.1568 0.097 Uiso 1 1 calc R U . . .
H78B H 0.3858 -0.0138 1.1762 0.097 Uiso 1 1 calc R U . . .
C79 C 0.5038(4) 0.0325(4) 1.2517(3) 0.0715(17) Uani 1 1 d D . . . .
H79A H 0.5621 0.0777 1.2664 0.086 Uiso 1 1 calc R U . . .
H79B H 0.4770 0.0373 1.2830 0.086 Uiso 1 1 calc R U . . .
C80 C 0.5175(6) -0.0353(5) 1.2493(4) 0.115(3) Uani 1 1 d D . . . .
H80A H 0.5557 -0.0297 1.2913 0.172 Uiso 1 1 calc R U . . .
H80B H 0.4602 -0.0803 1.2358 0.172 Uiso 1 1 calc R U . . .
H80C H 0.5454 -0.0398 1.2192 0.172 Uiso 1 1 calc R U . . .
C81 C 0.1013(3) -0.0714(3) 0.9040(2) 0.0412(11) Uani 1 1 d . . . . .
C82 C 0.0808(3) -0.1167(3) 0.8444(2) 0.0491(12) Uani 1 1 d . . . . .
H82 H 0.0676 -0.1003 0.8086 0.059 Uiso 1 1 calc R U . . .
C83 C 0.1187(3) -0.0984(3) 0.9555(2) 0.0461(12) Uani 1 1 d . . . . .
H83 H 0.1326 -0.0691 0.9967 0.055 Uiso 1 1 calc R U . . .
C84 C 0.0793(4) -0.1855(3) 0.8367(3) 0.0545(13) Uani 1 1 d . . . . .
H84 H 0.0656 -0.2152 0.7958 0.065 Uiso 1 1 calc R U . . .
C85 C 0.1157(4) -0.1675(3) 0.9467(3) 0.0563(14) Uani 1 1 d . . . . .
H85 H 0.1265 -0.1851 0.9820 0.068 Uiso 1 1 calc R U . . .
C86 C 0.0976(4) -0.2114(3) 0.8882(3) 0.0578(14) Uani 1 1 d . . . . .
C87 C 0.0981(4) -0.2856(3) 0.8800(4) 0.0745(18) Uani 1 1 d . . . . .
H87A H 0.1289 -0.2895 0.8514 0.089 Uiso 1 1 calc R U . . .
H87B H 0.1329 -0.2856 0.9216 0.089 Uiso 1 1 calc R U . . .
C88 C 0.0105(6) -0.3525(4) 0.8548(5) 0.107(3) Uani 1 1 d . U . . .
H88A H -0.0249 -0.3529 0.8134 0.129 Uiso 1 1 calc R U . . .
H88B H -0.0204 -0.3496 0.8837 0.129 Uiso 1 1 calc R U . . .
C89 C 0.0146(6) -0.4266(5) 0.8467(5) 0.110(3) Uani 1 1 d D U . . .
H89A H 0.0401 -0.4310 0.8887 0.132 Uiso 0.6 1 calc R U P J 1
H89B H 0.0536 -0.4264 0.8237 0.132 Uiso 0.6 1 calc R U P J 1
H89C H 0.0726 -0.4169 0.8763 0.132 Uiso 0.4 1 calc R U P K 2
H89D H 0.0101 -0.4452 0.8032 0.132 Uiso 0.4 1 calc R U P K 2
C90 C -0.0808(9) -0.4958(7) 0.8088(9) 0.108(5) Uani 0.6 1 d D U P L 1
H90A H -0.0768 -0.5421 0.8041 0.162 Uiso 0.6 1 calc R U P L 1
H90B H -0.1191 -0.4963 0.8319 0.162 Uiso 0.6 1 calc R U P L 1
H90C H -0.1056 -0.4918 0.7670 0.162 Uiso 0.6 1 calc R U P L 1
C90B C -0.0625(18) -0.4895(15) 0.8594(17) 0.139(10) Uani 0.4 1 d D U P L 2
H90D H -0.0572 -0.5351 0.8537 0.209 Uiso 0.4 1 calc R U P L 2
H90E H -0.0577 -0.4717 0.9027 0.209 Uiso 0.4 1 calc R U P L 2
H90F H -0.1201 -0.5001 0.8296 0.209 Uiso 0.4 1 calc R U P L 2
C91 C -0.0578(3) -0.0501(3) 0.8294(2) 0.0410(11) Uani 1 1 d . . . . .
C92 C -0.0990(3) -0.1197(3) 0.8394(2) 0.0432(11) Uani 1 1 d . . . . .
H92 H -0.0700 -0.1285 0.8760 0.052 Uiso 1 1 calc R U . . .
C93 C -0.1052(3) -0.0397(3) 0.7758(2) 0.0465(12) Uani 1 1 d . . . . .
H93 H -0.0803 0.0071 0.7684 0.056 Uiso 1 1 calc R U . . .
C94 C -0.1806(3) -0.1750(3) 0.7969(2) 0.0514(13) Uani 1 1 d . . . . .
H94 H -0.2060 -0.2216 0.8046 0.062 Uiso 1 1 calc R U . . .
C95 C -0.1876(3) -0.0961(3) 0.7333(2) 0.0553(14) Uani 1 1 d . . . . .
H95 H -0.2177 -0.0877 0.6969 0.066 Uiso 1 1 calc R U . . .
C96 C -0.2270(3) -0.1656(3) 0.7437(2) 0.0556(14) Uani 1 1 d . . . . .
C97 C -0.3153(4) -0.2281(4) 0.6958(3) 0.083(2) Uani 1 1 d . U . . .
H97A H -0.3420 -0.2660 0.7156 0.100 Uiso 0.5 1 calc R U P M 1
H97B H -0.3065 -0.2526 0.6599 0.100 Uiso 0.5 1 calc R U P M 1
H97C H -0.3501 -0.2066 0.6733 0.100 Uiso 0.5 1 calc R U P N 2
H97D H -0.3489 -0.2586 0.7178 0.100 Uiso 0.5 1 calc R U P N 2
C98 C -0.3846(8) -0.1925(8) 0.6689(6) 0.081(4) Uani 0.5 1 d . . P O 1
H98A H -0.3816 -0.1579 0.7053 0.097 Uiso 0.5 1 calc R U P O 1
H98B H -0.3644 -0.1635 0.6410 0.097 Uiso 0.5 1 calc R U P O 1
C99 C -0.4771(9) -0.2519(9) 0.6338(7) 0.080(4) Uani 0.5 1 d . U P O 1
H99A H -0.5029 -0.2708 0.6641 0.096 Uiso 0.5 1 calc R U P O 1
H99B H -0.4781 -0.2939 0.6059 0.096 Uiso 0.5 1 calc R U P O 1
C100 C -0.5360(16) -0.2230(13) 0.5923(9) 0.082(6) Uani 0.5 1 d . U P O 1
H10A H -0.5967 -0.2640 0.5699 0.123 Uiso 0.5 1 calc R U P O 1
H10B H -0.5363 -0.1820 0.6199 0.123 Uiso 0.5 1 calc R U P O 1
H10C H -0.5114 -0.2051 0.5616 0.123 Uiso 0.5 1 calc R U P O 1
C98B C -0.3004(8) -0.2821(8) 0.6438(6) 0.079(3) Uani 0.5 1 d . U P O 2
H98C H -0.2698 -0.2519 0.6202 0.095 Uiso 0.5 1 calc R U P O 2
H98D H -0.2620 -0.3006 0.6668 0.095 Uiso 0.5 1 calc R U P O 2
C99B C -0.3876(9) -0.3487(8) 0.5971(7) 0.082(4) Uani 0.5 1 d . U P O 2
H99C H -0.4280 -0.3315 0.5750 0.098 Uiso 0.5 1 calc R U P O 2
H99D H -0.4168 -0.3820 0.6195 0.098 Uiso 0.5 1 calc R U P O 2
C10B C -0.364(3) -0.393(2) 0.5470(19) 0.183(15) Uani 0.5 1 d . U P O 2
H10D H -0.4182 -0.4362 0.5160 0.274 Uiso 0.5 1 calc R U P O 2
H10E H -0.3350 -0.3593 0.5253 0.274 Uiso 0.5 1 calc R U P O 2
H10F H -0.3238 -0.4096 0.5696 0.274 Uiso 0.5 1 calc R U P O 2
C101 C -0.0226(3) 0.1119(3) 0.8913(2) 0.0405(11) Uani 1 1 d . . . . .
C102 C -0.1095(3) 0.0670(3) 0.8839(2) 0.0470(12) Uani 1 1 d . . . . .
H102 H -0.1256 0.0201 0.8915 0.056 Uiso 1 1 calc R U . . .
C103 C -0.0005(3) 0.1820(3) 0.8824(2) 0.0468(12) Uani 1 1 d . . . . .
H103 H 0.0589 0.2153 0.8891 0.056 Uiso 1 1 calc R U . . .
C104 C -0.1730(4) 0.0888(3) 0.8657(3) 0.0589(14) Uani 1 1 d . . . . .
H104 H -0.2317 0.0568 0.8613 0.071 Uiso 1 1 calc R U . . .
C105 C -0.0658(4) 0.2029(3) 0.8638(3) 0.0585(14) Uani 1 1 d . . . . .
H105 H -0.0495 0.2506 0.8577 0.070 Uiso 1 1 calc R U . . .
C106 C -0.1528(4) 0.1575(4) 0.8537(3) 0.0624(15) Uani 1 1 d D . . . .
C107 C -0.2238(5) 0.1785(5) 0.8320(4) 0.090(2) Uani 1 1 d D U . . .
H10G H -0.2758 0.1351 0.7977 0.108 Uiso 1 1 calc R U . . .
H10H H -0.2024 0.2197 0.8138 0.108 Uiso 1 1 calc R U . . .
C108 C -0.2533(6) 0.2027(5) 0.8823(5) 0.115(3) Uani 1 1 d D U . . .
H10I H -0.3058 0.2079 0.8614 0.138 Uiso 1 1 calc R U . . .
H10J H -0.2728 0.1619 0.9012 0.138 Uiso 1 1 calc R U . . .
C109 C -0.1896(8) 0.2717(6) 0.9336(6) 0.153(4) Uani 1 1 d D U . . .
H10K H -0.2005 0.2653 0.9725 0.184 Uiso 1 1 calc R U . . .
H10L H -0.1299 0.2776 0.9405 0.184 Uiso 1 1 calc R U . . .
C110 C -0.1878(12) 0.3381(8) 0.9272(9) 0.244(9) Uani 1 1 d D U . . .
H11A H -0.1421 0.3796 0.9650 0.365 Uiso 1 1 calc R U . . .
H11B H -0.1746 0.3470 0.8900 0.365 Uiso 1 1 calc R U . . .
H11C H -0.2455 0.3346 0.9221 0.365 Uiso 1 1 calc R U . . .
C111 C 0.4425(3) 0.3461(3) 0.8557(2) 0.0445(12) Uani 1 1 d . . . . .
C112 C 0.4835(3) 0.2990(3) 0.8571(2) 0.0432(11) Uani 1 1 d . . . . .
C113 C 0.4903(3) 0.2795(3) 0.9142(2) 0.0444(12) Uani 1 1 d . . . . .
C114 C 0.4558(3) 0.3159(3) 0.9489(2) 0.0412(11) Uani 1 1 d . . . . .
C115 C 0.4239(3) 0.3566(3) 0.9125(2) 0.0415(11) Uani 1 1 d . . . . .
C116 C 0.4381(3) 0.3858(3) 0.8080(2) 0.0464(12) Uani 1 1 d . . . . .
C117 C 0.4768(4) 0.4630(3) 0.8266(3) 0.0542(13) Uani 1 1 d . . . . .
H117 H 0.5014 0.4903 0.8702 0.065 Uiso 1 1 calc R U . . .
C118 C 0.4031(3) 0.3472(3) 0.7429(2) 0.0522(13) Uani 1 1 d . . . . .
H118 H 0.3772 0.2943 0.7292 0.063 Uiso 1 1 calc R U . . .
C119 C 0.4799(4) 0.5009(3) 0.7820(3) 0.0594(15) Uani 1 1 d . . . . .
H119 H 0.5070 0.5539 0.7958 0.071 Uiso 1 1 calc R U . . .
C120 C 0.4058(4) 0.3856(3) 0.6985(3) 0.0579(14) Uani 1 1 d . . . . .
H120 H 0.3813 0.3586 0.6549 0.069 Uiso 1 1 calc R U . . .
C121 C 0.4444(4) 0.4634(3) 0.7177(3) 0.0631(16) Uani 1 1 d D . . . .
C122 C 0.4458(5) 0.5059(4) 0.6705(3) 0.089(2) Uani 1 1 d D . . . .
H12C H 0.4851 0.5598 0.6934 0.107 Uiso 1 1 calc R U . . .
H12D H 0.4715 0.4905 0.6419 0.107 Uiso 1 1 calc R U . . .
C123 C 0.3571(5) 0.4945(4) 0.6316(3) 0.086(2) Uani 1 1 d D . . . .
H12E H 0.3294 0.5074 0.6598 0.103 Uiso 1 1 calc R U . . .
H12F H 0.3184 0.4413 0.6061 0.103 Uiso 1 1 calc R U . . .
C124 C 0.3650(6) 0.5433(5) 0.5876(4) 0.114(3) Uani 1 1 d D U . . .
H12G H 0.4019 0.5965 0.6137 0.136 Uiso 1 1 calc R U . . .
H12H H 0.3962 0.5323 0.5616 0.136 Uiso 1 1 calc R U . . .
C125 C 0.2828(7) 0.5332(7) 0.5465(5) 0.149(4) Uani 1 1 d D U . . .
H12I H 0.2936 0.5662 0.5201 0.224 Uiso 1 1 calc R U . . .
H12J H 0.2463 0.4811 0.5194 0.224 Uiso 1 1 calc R U . . .
H12K H 0.2519 0.5454 0.5716 0.224 Uiso 1 1 calc R U . . .
C126 C 0.5343(3) 0.2924(3) 0.8179(2) 0.0466(12) Uani 1 1 d . . . . .
C127 C 0.5209(3) 0.2272(3) 0.7805(2) 0.0484(12) Uani 1 1 d . . . . .
H127 H 0.4734 0.1810 0.7764 0.058 Uiso 1 1 calc R U . . .
C128 C 0.6058(4) 0.3602(3) 0.8233(3) 0.0639(16) Uani 1 1 d . . . . .
H128 H 0.6158 0.4061 0.8486 0.077 Uiso 1 1 calc R U . . .
C129 C 0.5764(4) 0.2280(3) 0.7483(3) 0.0596(14) Uani 1 1 d . . . . .
H129 H 0.5650 0.1823 0.7217 0.072 Uiso 1 1 calc R U . . .
C130 C 0.6607(4) 0.3602(4) 0.7925(3) 0.0718(18) Uani 1 1 d . . . . .
H130 H 0.7086 0.4064 0.7972 0.086 Uiso 1 1 calc R U . . .
C131 C 0.6486(4) 0.2950(4) 0.7547(3) 0.0665(17) Uani 1 1 d . . . . .
C132 C 0.7086(5) 0.2946(5) 0.7191(3) 0.085(2) Uani 1 1 d D . . . .
H13C H 0.7708 0.3210 0.7496 0.102 Uiso 1 1 calc R U . . .
H13D H 0.6934 0.2423 0.6999 0.102 Uiso 1 1 calc R U . . .
C133 C 0.7008(6) 0.3305(4) 0.6691(4) 0.098(3) Uani 1 1 d D . . . .
H13E H 0.7103 0.3811 0.6879 0.118 Uiso 1 1 calc R U . . .
H13F H 0.6397 0.3013 0.6370 0.118 Uiso 1 1 calc R U . . .
C134 C 0.7652(8) 0.3375(6) 0.6362(5) 0.136(4) Uani 1 1 d D U . . .
H13G H 0.8260 0.3628 0.6687 0.163 Uiso 1 1 calc R U . . .
H13H H 0.7522 0.2867 0.6142 0.163 Uiso 1 1 calc R U . . .
C135 C 0.7625(10) 0.3799(8) 0.5890(6) 0.181(6) Uani 1 1 d D U . . .
H13I H 0.8055 0.3819 0.5701 0.271 Uiso 1 1 calc R U . . .
H13J H 0.7030 0.3547 0.5558 0.271 Uiso 1 1 calc R U . . .
H13K H 0.7770 0.4309 0.6104 0.271 Uiso 1 1 calc R U . . .
C136 C 0.5365(3) 0.2390(3) 0.9400(2) 0.0454(12) Uani 1 1 d . . . . .
C137 C 0.5071(3) 0.1641(3) 0.9092(2) 0.0502(12) Uani 1 1 d . . . . .
H137 H 0.4605 0.1395 0.8687 0.060 Uiso 1 1 calc R U . . .
C138 C 0.6082(3) 0.2731(3) 0.9976(3) 0.0548(13) Uani 1 1 d . . . . .
H138 H 0.6319 0.3249 1.0182 0.066 Uiso 1 1 calc R U . . .
C139 C 0.5460(4) 0.1258(3) 0.9379(3) 0.0527(13) Uani 1 1 d . . . . .
H139 H 0.5252 0.0749 0.9163 0.063 Uiso 1 1 calc R U . . .
C140 C 0.6451(4) 0.2344(3) 1.0253(3) 0.0605(15) Uani 1 1 d . . . . .
H140 H 0.6933 0.2593 1.0650 0.073 Uiso 1 1 calc R U . . .
C141 C 0.6133(4) 0.1584(3) 0.9961(3) 0.0572(14) Uani 1 1 d . . . . .
C142 C 0.6499(5) 0.1133(4) 1.0276(3) 0.0709(17) Uani 1 1 d . . . . .
H14C H 0.6145 0.0605 1.0007 0.085 Uiso 1 1 calc R U . . .
H14D H 0.7112 0.1311 1.0296 0.085 Uiso 1 1 calc R U . . .
C143 C 0.6511(6) 0.1164(5) 1.0916(4) 0.088(2) Uani 1 1 d . . . . .
H14E H 0.5907 0.1032 1.0899 0.106 Uiso 1 1 calc R U . . .
H14F H 0.6904 0.1689 1.1189 0.106 Uiso 1 1 calc R U . . .
C144 C 0.6797(5) 0.0684(4) 1.1231(4) 0.083(2) Uani 1 1 d D . . . .
H14G H 0.6421 0.0163 1.0945 0.100 Uiso 0.55 1 calc R U P P 1
H14H H 0.7409 0.0832 1.1261 0.100 Uiso 0.55 1 calc R U P P 1
H14I H 0.7256 0.0637 1.1099 0.100 Uiso 0.45 1 calc R U P Q 2
H14J H 0.6287 0.0177 1.1100 0.100 Uiso 0.45 1 calc R U P Q 2
C145 C 0.6786(17) 0.0673(13) 1.1856(8) 0.117(8) Uani 0.55 1 d D U P R 1
H14K H 0.6992 0.0330 1.1993 0.175 Uiso 0.55 1 calc R U P R 1
H14L H 0.7175 0.1177 1.2156 0.175 Uiso 0.55 1 calc R U P R 1
H14M H 0.6181 0.0504 1.1839 0.175 Uiso 0.55 1 calc R U P R 1
C14B C 0.7167(15) 0.1020(14) 1.1949(7) 0.092(7) Uani 0.45 1 d D U P R 2
H14N H 0.7352 0.0699 1.2149 0.139 Uiso 0.45 1 calc R U P R 2
H14O H 0.7677 0.1519 1.2078 0.139 Uiso 0.45 1 calc R U P R 2
H14P H 0.6709 0.1059 1.2079 0.139 Uiso 0.45 1 calc R U P R 2
C146 C 0.4733(3) 0.3199(3) 1.0166(2) 0.0445(12) Uani 1 1 d . . . . .
C147 C 0.5372(3) 0.3878(3) 1.0626(2) 0.0528(13) Uani 1 1 d . . . . .
H147 H 0.5595 0.4318 1.0506 0.063 Uiso 1 1 calc R U . . .
C148 C 0.4430(3) 0.2566(3) 1.0362(2) 0.0473(12) Uani 1 1 d . . . . .
H148 H 0.4011 0.2093 1.0056 0.057 Uiso 1 1 calc R U . . .
C149 C 0.5687(4) 0.3920(3) 1.1261(2) 0.0589(15) Uani 1 1 d . . . . .
H149 H 0.6127 0.4386 1.1569 0.071 Uiso 1 1 calc R U . . .
C150 C 0.4730(3) 0.2616(3) 1.0993(2) 0.0507(13) Uani 1 1 d . . . . .
H150 H 0.4495 0.2179 1.1115 0.061 Uiso 1 1 calc R U . . .
C151 C 0.5359(4) 0.3279(3) 1.1448(2) 0.0578(14) Uani 1 1 d . . . . .
C152 C 0.5723(5) 0.3315(4) 1.2130(3) 0.0708(16) Uani 1 1 d D U . . .
H15W H 0.5228 0.3040 1.2257 0.085 Uiso 0.55 1 calc R U P S 1
H15X H 0.6048 0.3843 1.2401 0.085 Uiso 0.55 1 calc R U P S 1
H15Y H 0.5679 0.3717 1.2389 0.085 Uiso 0.45 1 calc R U P T 2
H15Z H 0.5328 0.2839 1.2176 0.085 Uiso 0.45 1 calc R U P T 2
C153 C 0.6349(9) 0.2973(8) 1.2227(6) 0.080(3) Uani 0.55 1 d D U P U 1
H15D H 0.6522 0.2955 1.2667 0.097 Uiso 0.55 1 calc R U P U 1
H15E H 0.6022 0.2452 1.1942 0.097 Uiso 0.55 1 calc R U P U 1
C154 C 0.7143(11) 0.3373(10) 1.2112(10) 0.127(5) Uani 0.55 1 d D U P U 1
H15F H 0.6963 0.3393 1.1674 0.153 Uiso 0.55 1 calc R U P U 1
H15G H 0.7459 0.3076 1.2137 0.153 Uiso 0.55 1 calc R U P U 1
C155 C 0.7780(14) 0.4145(11) 1.2537(12) 0.174(8) Uani 0.55 1 d D U P U 1
H15H H 0.8286 0.4354 1.2411 0.261 Uiso 0.55 1 calc R U P U 1
H15I H 0.7489 0.4456 1.2509 0.261 Uiso 0.55 1 calc R U P U 1
H15J H 0.7987 0.4137 1.2973 0.261 Uiso 0.55 1 calc R U P U 1
C15A C 0.6612(10) 0.3442(12) 1.2399(9) 0.103(6) Uani 0.45 1 d D U P U 2
H15K H 0.6800 0.3561 1.2863 0.124 Uiso 0.45 1 calc R U P U 2
H15L H 0.7012 0.3877 1.2307 0.124 Uiso 0.45 1 calc R U P U 2
C15B C 0.6685(15) 0.2795(12) 1.2149(11) 0.113(7) Uani 0.45 1 d D U P U 2
H15M H 0.6489 0.2665 1.1684 0.136 Uiso 0.45 1 calc R U P U 2
H15N H 0.6308 0.2362 1.2255 0.136 Uiso 0.45 1 calc R U P U 2
C15C C 0.764(2) 0.299(2) 1.244(2) 0.241(19) Uani 0.45 1 d D U P U 2
H15O H 0.7709 0.2557 1.2279 0.362 Uiso 0.45 1 calc R U P U 2
H15P H 0.8005 0.3415 1.2331 0.362 Uiso 0.45 1 calc R U P U 2
H15Q H 0.7825 0.3113 1.2900 0.362 Uiso 0.45 1 calc R U P U 2
C156 C 0.3770(3) 0.3980(3) 0.9271(2) 0.0449(12) Uani 1 1 d . . . . .
C157 C 0.3842(4) 0.4258(3) 0.9885(3) 0.0550(14) Uani 1 1 d . . . . .
H157 H 0.4225 0.4204 1.0228 0.066 Uiso 1 1 calc R U . . .
C158 C 0.3189(3) 0.4078(3) 0.8794(3) 0.0503(13) Uani 1 1 d . . . . .
H158 H 0.3109 0.3887 0.8368 0.060 Uiso 1 1 calc R U . . .
C159 C 0.3370(4) 0.4606(3) 1.0002(3) 0.0639(16) Uani 1 1 d . . . . .
H159 H 0.3432 0.4780 1.0426 0.077 Uiso 1 1 calc R U . . .
C160 C 0.2738(3) 0.4431(3) 0.8913(3) 0.0598(15) Uani 1 1 d . . . . .
H160 H 0.2361 0.4490 0.8571 0.072 Uiso 1 1 calc R U . . .
C161 C 0.2811(4) 0.4716(3) 0.9533(3) 0.0640(16) Uani 1 1 d . . . . .
C162 C 0.2318(5) 0.5117(4) 0.9684(5) 0.098(2) Uani 1 1 d D U . . .
H16W H 0.2442 0.5531 0.9497 0.117 Uiso 0.55 1 calc R U P V 1
H16X H 0.2551 0.5341 1.0147 0.117 Uiso 0.55 1 calc R U P V 1
H16Y H 0.1939 0.5126 0.9285 0.117 Uiso 0.45 1 calc R U P W 2
H16Z H 0.2749 0.5641 0.9945 0.117 Uiso 0.45 1 calc R U P W 2
C163 C 0.1276(9) 0.4605(9) 0.9437(7) 0.090(4) Uani 0.55 1 d D U P X 1
H16A H 0.0974 0.4911 0.9450 0.108 Uiso 0.55 1 calc R U P X 1
H16B H 0.1036 0.4272 0.9000 0.108 Uiso 0.55 1 calc R U P X 1
C164 C 0.1180(16) 0.4172(13) 0.9891(12) 0.135(8) Uani 0.55 1 d D U P X 1
H16C H 0.1002 0.3653 0.9662 0.161 Uiso 0.55 1 calc R U P X 1
H16D H 0.1776 0.4376 1.0221 0.161 Uiso 0.55 1 calc R U P X 1
C165 C 0.0634(19) 0.4131(17) 1.0187(13) 0.185(10) Uani 0.55 1 d D U P X 1
H16E H 0.0662 0.3822 1.0466 0.278 Uiso 0.55 1 calc R U P X 1
H16F H 0.0808 0.4634 1.0439 0.278 Uiso 0.55 1 calc R U P X 1
H16G H 0.0028 0.3906 0.9876 0.278 Uiso 0.55 1 calc R U P X 1
C16A C 0.1703(12) 0.4720(12) 1.0060(9) 0.113(6) Uani 0.45 1 d D U P X 2
H16H H 0.2023 0.4580 1.0396 0.136 Uiso 0.45 1 calc R U P X 2
H16I H 0.1508 0.5053 1.0249 0.136 Uiso 0.45 1 calc R U P X 2
C16B C 0.0933(10) 0.4041(8) 0.9550(9) 0.069(4) Uani 0.45 1 d D U P X 2
H16J H 0.1162 0.3766 0.9326 0.083 Uiso 0.45 1 calc R U P X 2
H16K H 0.0584 0.3709 0.9749 0.083 Uiso 0.45 1 calc R U P X 2
C16C C 0.0386(18) 0.4192(16) 0.9119(13) 0.160(10) Uani 0.45 1 d D U P X 2
H16L H -0.0098 0.3723 0.8802 0.240 Uiso 0.45 1 calc R U P X 2
H16M H 0.0143 0.4452 0.9334 0.240 Uiso 0.45 1 calc R U P X 2
H16N H 0.0721 0.4510 0.8910 0.240 Uiso 0.45 1 calc R U P X 2
Fe1 Fe 0.15105(5) 0.10170(4) 0.71118(3) 0.03822(18) Uani 1 1 d . . . . .
Fe2 Fe 0.14614(5) 0.09273(4) 0.87595(3) 0.03783(18) Uani 1 1 d . . . . .
Fe3 Fe 0.35286(5) 0.23974(4) 0.86069(3) 0.04027(19) Uani 1 1 d . . . . .
As1 As 0.29728(3) 0.12925(3) 0.77468(2) 0.04088(14) Uani 1 1 d . . . . .
As2 As 0.15904(3) 0.03113(3) 0.78487(2) 0.04054(14) Uani 1 1 d . . . . .
As3 As 0.29441(3) 0.12363(3) 0.88434(2) 0.04019(14) Uani 1 1 d . . . . .
As4 As 0.22919(3) 0.22850(3) 0.77780(2) 0.04081(14) Uani 1 1 d . . . . .
As5 As 0.09215(3) 0.12835(3) 0.78736(2) 0.03976(14) Uani 1 1 d . . . . .
As6 As 0.22787(3) 0.22359(3) 0.88751(2) 0.04000(14) Uani 1 1 d . . . . .
N1 N -0.0832(7) 0.2847(5) 0.7300(4) 0.052(2) Uiso 0.5 1 d . . P Y 1
C166 C -0.0333(11) 0.2956(8) 0.7435(7) 0.077(4) Uiso 0.5 1 d . . P Y 1
C167 C 0.0530(7) 0.3018(6) 0.7607(5) 0.054(3) Uiso 0.5 1 d . . P Y 1
H16O H 0.0563 0.2689 0.7850 0.081 Uiso 0.5 1 d . U P Z 1
H16P H 0.0958 0.3523 0.7853 0.081 Uiso 0.5 1 d . U P A 1
H16Q H 0.0629 0.2883 0.7232 0.081 Uiso 0.5 1 d . U P B 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.435(7) . ?
C1 C5 1.458(6) . ?
C1 C6 1.489(7) . ?
C1 Fe1 2.175(4) . ?
C2 C3 1.432(7) . ?
C2 C16 1.489(6) . ?
C2 Fe1 2.151(4) . ?
C3 C4 1.451(6) . ?
C3 C26 1.463(7) . ?
C3 Fe1 2.150(5) . ?
C4 C5 1.428(7) . ?
C4 C36 1.498(7) . ?
C4 Fe1 2.143(4) . ?
C5 C46 1.475(7) . ?
C5 Fe1 2.171(4) . ?
C6 C8 1.396(7) . ?
C6 C7 1.398(7) . ?
C7 C9 1.370(8) . ?
C8 C10 1.408(7) . ?
C9 C11 1.405(8) . ?
C10 C11 1.376(8) . ?
C11 C12 1.507(8) . ?
C12 C13 1.519(9) . ?
C13 C14 1.525(9) . ?
C14 C15 1.549(11) . ?
C16 C18 1.382(7) . ?
C16 C17 1.395(7) . ?
C17 C19 1.394(7) . ?
C18 C20 1.397(7) . ?
C19 C21 1.399(9) . ?
C20 C21 1.365(8) . ?
C21 C22 1.521(8) . ?
C22 C23B 1.488(18) . ?
C22 C23 1.578(15) . ?
C23 C24 1.523(13) . ?
C24 C25 1.495(17) . ?
C23B C24B 1.564(19) . ?
C24B C25B 1.576(19) . ?
C26 C27 1.393(6) . ?
C26 C28 1.410(7) . ?
C27 C29 1.371(8) . ?
C28 C30 1.370(8) . ?
C29 C31 1.377(8) . ?
C30 C31 1.389(8) . ?
C31 C32 1.514(9) . ?
C32 C33 1.448(10) . ?
C33 C34 1.476(10) . ?
C34 C35 1.535(12) . ?
C36 C37 1.378(7) . ?
C36 C38 1.407(6) . ?
C37 C39 1.386(7) . ?
C38 C40 1.395(7) . ?
C39 C41 1.396(7) . ?
C40 C41 1.369(8) . ?
C41 C42 1.504(7) . ?
C42 C43 1.426(12) . ?
C42 C43B 1.44(2) . ?
C43 C44 1.584(18) . ?
C44 C45 1.58(2) . ?
C43B C44B 1.47(3) . ?
C44B C45B 1.77(4) . ?
C46 C47 1.398(7) . ?
C46 C48 1.408(7) . ?
C47 C49 1.397(8) . ?
C48 C50 1.376(8) . ?
C49 C51 1.387(9) . ?
C50 C51 1.394(10) . ?
C51 C52 1.490(8) . ?
C52 C53 1.459(13) . ?
C52 C53B 1.494(13) . ?
C53 C54 1.522(15) . ?
C54 C55 1.515(17) . ?
C53B C54B 1.540(15) . ?
C54B C55B 1.579(16) . ?
C56 C60 1.430(6) . ?
C56 C57 1.444(7) . ?
C56 C61 1.474(7) . ?
C56 Fe2 2.169(5) . ?
C57 C58 1.430(7) . ?
C57 C71 1.497(6) . ?
C57 Fe2 2.166(4) . ?
C58 C59 1.451(6) . ?
C58 C81 1.482(7) . ?
C58 Fe2 2.170(4) . ?
C59 C60 1.447(7) . ?
C59 C91 1.467(6) . ?
C59 Fe2 2.160(4) . ?
C60 C101 1.486(7) . ?
C60 Fe2 2.156(5) . ?
C61 C62 1.388(7) . ?
C61 C63 1.396(6) . ?
C62 C64 1.391(7) . ?
C63 C65 1.376(7) . ?
C64 C66 1.399(7) . ?
C65 C66 1.392(8) . ?
C66 C67 1.484(8) . ?
C67 C68 1.552(8) . ?
C68 C69 1.507(10) . ?
C69 C70 1.498(11) . ?
C71 C72 1.370(7) . ?
C71 C73 1.394(7) . ?
C72 C74 1.406(7) . ?
C73 C75 1.393(7) . ?
C74 C76 1.396(8) . ?
C75 C76 1.365(8) . ?
C76 C77 1.513(7) . ?
C77 C78 1.437(8) . ?
C78 C79 1.516(7) . ?
C79 C80 1.514(9) . ?
C81 C82 1.396(7) . ?
C81 C83 1.406(6) . ?
C82 C84 1.393(8) . ?
C83 C85 1.387(8) . ?
C84 C86 1.395(7) . ?
C85 C86 1.375(8) . ?
C86 C87 1.519(8) . ?
C87 C88 1.472(10) . ?
C88 C89 1.548(11) . ?
C89 C90 1.580(14) . ?
C89 C90B 1.598(19) . ?
C91 C93 1.399(6) . ?
C91 C92 1.410(6) . ?
C92 C94 1.373(7) . ?
C93 C95 1.387(7) . ?
C94 C96 1.375(7) . ?
C95 C96 1.408(7) . ?
C96 C97 1.515(8) . ?
C97 C98B 1.666(18) . ?
C97 C98 1.717(17) . ?
C98 C99 1.476(18) . ?
C99 C100 1.59(3) . ?
C98B C99B 1.527(18) . ?
C99B C10B 1.62(4) . ?
C101 C102 1.390(7) . ?
C101 C103 1.401(6) . ?
C102 C104 1.376(7) . ?
C103 C105 1.393(8) . ?
C104 C106 1.406(8) . ?
C105 C106 1.376(8) . ?
C106 C107 1.494(8) . ?
C107 C108 1.508(10) . ?
C108 C109 1.457(12) . ?
C109 C110 1.392(13) . ?
C111 C112 1.442(7) . ?
C111 C115 1.452(7) . ?
C111 C116 1.479(6) . ?
C111 Fe3 2.165(4) . ?
C112 C113 1.430(6) . ?
C112 C126 1.485(7) . ?
C112 Fe3 2.186(5) . ?
C113 C114 1.438(7) . ?
C113 C136 1.481(7) . ?
C113 Fe3 2.147(5) . ?
C114 C115 1.449(6) . ?
C114 C146 1.493(6) . ?
C114 Fe3 2.136(4) . ?
C115 C156 1.490(8) . ?
C115 Fe3 2.146(5) . ?
C116 C117 1.384(7) . ?
C116 C118 1.409(7) . ?
C117 C119 1.390(7) . ?
C118 C120 1.392(6) . ?
C119 C121 1.389(8) . ?
C120 C121 1.396(8) . ?
C121 C122 1.503(7) . ?
C122 C123 1.494(9) . ?
C123 C124 1.536(8) . ?
C124 C125 1.425(11) . ?
C126 C127 1.369(8) . ?
C126 C128 1.412(7) . ?
C127 C129 1.398(8) . ?
C128 C130 1.370(9) . ?
C129 C131 1.402(8) . ?
C130 C131 1.383(10) . ?
C131 C132 1.532(9) . ?
C132 C133 1.474(9) . ?
C133 C134 1.526(11) . ?
C134 C135 1.507(12) . ?
C136 C138 1.392(7) . ?
C136 C137 1.399(7) . ?
C137 C139 1.384(7) . ?
C138 C140 1.361(7) . ?
C139 C141 1.369(8) . ?
C140 C141 1.401(8) . ?
C141 C142 1.511(8) . ?
C142 C143 1.469(9) . ?
C143 C144 1.491(8) . ?
C144 C145 1.457(15) . ?
C144 C14B 1.528(16) . ?
C146 C148 1.395(6) . ?
C146 C147 1.396(7) . ?
C147 C149 1.396(7) . ?
C148 C150 1.383(7) . ?
C149 C151 1.401(7) . ?
C150 C151 1.369(8) . ?
C151 C152 1.509(7) . ?
C152 C15A 1.434(16) . ?
C152 C153 1.544(14) . ?
C153 C154 1.447(15) . ?
C154 C155 1.484(17) . ?
C15A C15B 1.444(17) . ?
C15B C15C 1.503(19) . ?
C156 C158 1.396(7) . ?
C156 C157 1.398(7) . ?
C157 C159 1.371(8) . ?
C158 C160 1.348(8) . ?
C159 C161 1.378(9) . ?
C160 C161 1.414(9) . ?
C161 C162 1.509(10) . ?
C162 C163 1.590(15) . ?
C162 C16A 1.632(18) . ?
C163 C164 1.486(17) . ?
C164 C165 1.33(2) . ?
C16A C16B 1.499(19) . ?
C16B C16C 1.37(2) . ?
Fe1 As4 2.3907(9) . ?
Fe1 As1 2.3954(9) . ?
Fe1 As5 2.4001(9) . ?
Fe1 As2 2.4230(8) . ?
Fe2 As5 2.3760(8) . ?
Fe2 As3 2.4092(9) . ?
Fe2 As6 2.4108(8) . ?
Fe2 As2 2.4108(9) . ?
Fe3 As4 2.3947(8) . ?
Fe3 As6 2.3999(9) . ?
Fe3 As1 2.4036(9) . ?
Fe3 As3 2.4090(8) . ?
As1 As3 2.5757(6) . ?
As1 As2 2.5779(7) . ?
As1 As4 2.7891(8) . ?
As2 As3 2.5589(7) . ?
As2 As5 2.7343(8) . ?
As3 As6 2.7818(8) . ?
As4 As6 2.5665(6) . ?
As4 As5 2.5740(7) . ?
As5 As6 2.5821(7) . ?
N1 C166 0.780(15) . ?
C166 C167 1.43(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
C2 C1 C5 107.2(4) . . ?
C2 C1 C6 126.1(4) . . ?
C5 C1 C6 126.4(4) . . ?
C2 C1 Fe1 69.7(2) . . ?
C5 C1 Fe1 70.3(2) . . ?
C6 C1 Fe1 130.3(3) . . ?
C3 C2 C1 109.3(4) . . ?
C3 C2 C16 122.5(4) . . ?
C1 C2 C16 127.5(4) . . ?
C3 C2 Fe1 70.5(3) . . ?
C1 C2 Fe1 71.5(3) . . ?
C16 C2 Fe1 132.0(3) . . ?
C2 C3 C4 107.0(4) . . ?
C2 C3 C26 127.1(4) . . ?
C4 C3 C26 125.4(4) . . ?
C2 C3 Fe1 70.6(3) . . ?
C4 C3 Fe1 70.0(3) . . ?
C26 C3 Fe1 131.1(3) . . ?
C5 C4 C3 108.8(4) . . ?
C5 C4 C36 127.4(4) . . ?
C3 C4 C36 122.6(5) . . ?
C5 C4 Fe1 71.7(3) . . ?
C3 C4 Fe1 70.5(2) . . ?
C36 C4 Fe1 133.7(3) . . ?
C4 C5 C1 107.7(4) . . ?
C4 C5 C46 125.2(4) . . ?
C1 C5 C46 126.6(5) . . ?
C4 C5 Fe1 69.6(2) . . ?
C1 C5 Fe1 70.6(2) . . ?
C46 C5 Fe1 131.4(3) . . ?
C8 C6 C7 117.4(5) . . ?
C8 C6 C1 120.2(5) . . ?
C7 C6 C1 122.3(4) . . ?
C9 C7 C6 121.5(5) . . ?
C6 C8 C10 120.5(5) . . ?
C7 C9 C11 121.7(5) . . ?
C11 C10 C8 121.7(5) . . ?
C10 C11 C9 117.2(5) . . ?
C10 C11 C12 122.0(6) . . ?
C9 C11 C12 120.8(6) . . ?
C11 C12 C13 114.6(5) . . ?
C12 C13 C14 113.5(6) . . ?
C13 C14 C15 112.3(7) . . ?
C18 C16 C17 118.2(4) . . ?
C18 C16 C2 119.0(4) . . ?
C17 C16 C2 122.8(4) . . ?
C19 C17 C16 120.9(5) . . ?
C16 C18 C20 120.9(5) . . ?
C17 C19 C21 120.0(5) . . ?
C21 C20 C18 120.9(5) . . ?
C20 C21 C19 119.1(5) . . ?
C20 C21 C22 119.6(6) . . ?
C19 C21 C22 121.3(6) . . ?
C23B C22 C21 117.9(18) . . ?
C21 C22 C23 108.5(8) . . ?
C24 C23 C22 117.7(14) . . ?
C25 C24 C23 115.5(14) . . ?
C22 C23B C24B 103.3(17) . . ?
C23B C24B C25B 105(2) . . ?
C27 C26 C28 117.1(5) . . ?
C27 C26 C3 122.9(4) . . ?
C28 C26 C3 119.8(4) . . ?
C29 C27 C26 120.6(5) . . ?
C30 C28 C26 121.1(5) . . ?
C27 C29 C31 122.7(5) . . ?
C28 C30 C31 121.5(5) . . ?
C29 C31 C30 117.1(5) . . ?
C29 C31 C32 121.9(5) . . ?
C30 C31 C32 121.0(5) . . ?
C33 C32 C31 111.8(6) . . ?
C32 C33 C34 118.3(8) . . ?
C33 C34 C35 117.0(9) . . ?
C37 C36 C38 117.4(4) . . ?
C37 C36 C4 123.7(4) . . ?
C38 C36 C4 118.5(4) . . ?
C36 C37 C39 121.9(5) . . ?
C40 C38 C36 120.0(5) . . ?
C37 C39 C41 120.7(5) . . ?
C41 C40 C38 122.2(5) . . ?
C40 C41 C39 117.7(5) . . ?
C40 C41 C42 121.7(5) . . ?
C39 C41 C42 120.7(6) . . ?
C43 C42 C41 116.3(7) . . ?
C43B C42 C41 122.0(8) . . ?
C42 C43 C44 117.5(10) . . ?
C43 C44 C45 119.7(12) . . ?
C42 C43B C44B 123.2(16) . . ?
C43B C44B C45B 115(2) . . ?
C47 C46 C48 117.3(5) . . ?
C47 C46 C5 121.5(4) . . ?
C48 C46 C5 121.1(5) . . ?
C49 C47 C46 121.0(5) . . ?
C50 C48 C46 120.8(6) . . ?
C51 C49 C47 121.3(6) . . ?
C48 C50 C51 122.2(6) . . ?
C49 C51 C50 117.3(5) . . ?
C49 C51 C52 121.2(7) . . ?
C50 C51 C52 121.5(7) . . ?
C53 C52 C51 120.1(8) . . ?
C51 C52 C53B 113.6(8) . . ?
C52 C53 C54 118.1(15) . . ?
C55 C54 C53 114.0(18) . . ?
C52 C53B C54B 125.7(14) . . ?
C53B C54B C55B 107.3(14) . . ?
C60 C56 C57 107.4(4) . . ?
C60 C56 C61 125.1(4) . . ?
C57 C56 C61 126.9(4) . . ?
C60 C56 Fe2 70.2(3) . . ?
C57 C56 Fe2 70.4(3) . . ?
C61 C56 Fe2 131.3(3) . . ?
C58 C57 C56 109.3(4) . . ?
C58 C57 C71 124.7(4) . . ?
C56 C57 C71 124.9(4) . . ?
C58 C57 Fe2 70.9(2) . . ?
C56 C57 Fe2 70.7(2) . . ?
C71 C57 Fe2 134.1(3) . . ?
C57 C58 C59 107.0(4) . . ?
C57 C58 C81 127.5(4) . . ?
C59 C58 C81 124.6(4) . . ?
C57 C58 Fe2 70.6(2) . . ?
C59 C58 Fe2 70.1(2) . . ?
C81 C58 Fe2 132.9(3) . . ?
C60 C59 C58 108.0(4) . . ?
C60 C59 C91 125.7(4) . . ?
C58 C59 C91 125.3(4) . . ?
C60 C59 Fe2 70.2(2) . . ?
C58 C59 Fe2 70.8(2) . . ?
C91 C59 Fe2 133.3(3) . . ?
C56 C60 C59 108.2(4) . . ?
C56 C60 C101 126.6(4) . . ?
C59 C60 C101 124.7(4) . . ?
C56 C60 Fe2 71.2(3) . . ?
C59 C60 Fe2 70.6(3) . . ?
C101 C60 Fe2 130.4(3) . . ?
C62 C61 C63 116.9(5) . . ?
C62 C61 C56 120.4(4) . . ?
C63 C61 C56 122.7(5) . . ?
C61 C62 C64 121.4(5) . . ?
C65 C63 C61 121.8(5) . . ?
C62 C64 C66 121.3(5) . . ?
C63 C65 C66 121.6(5) . . ?
C65 C66 C64 116.8(5) . . ?
C65 C66 C67 121.8(5) . . ?
C64 C66 C67 121.4(5) . . ?
C66 C67 C68 114.1(5) . . ?
C69 C68 C67 113.1(6) . . ?
C70 C69 C68 112.5(7) . . ?
C72 C71 C73 118.2(4) . . ?
C72 C71 C57 124.0(4) . . ?
C73 C71 C57 117.6(5) . . ?
C71 C72 C74 121.1(5) . . ?
C75 C73 C71 120.7(5) . . ?
C76 C74 C72 120.2(5) . . ?
C76 C75 C73 121.4(5) . . ?
C75 C76 C74 118.4(4) . . ?
C75 C76 C77 120.2(5) . . ?
C74 C76 C77 121.4(6) . . ?
C78 C77 C76 117.9(5) . . ?
C77 C78 C79 117.3(6) . . ?
C80 C79 C78 113.7(6) . . ?
C82 C81 C83 117.6(4) . . ?
C82 C81 C58 122.5(4) . . ?
C83 C81 C58 119.8(4) . . ?
C84 C82 C81 121.0(4) . . ?
C85 C83 C81 120.5(5) . . ?
C82 C84 C86 121.0(5) . . ?
C86 C85 C83 122.0(5) . . ?
C85 C86 C84 117.9(5) . . ?
C85 C86 C87 121.1(5) . . ?
C84 C86 C87 121.0(6) . . ?
C88 C87 C86 115.5(6) . . ?
C87 C88 C89 113.4(7) . . ?
C88 C89 C90 110.6(9) . . ?
C88 C89 C90B 112.4(14) . . ?
C93 C91 C92 116.9(4) . . ?
C93 C91 C59 123.5(4) . . ?
C92 C91 C59 119.1(4) . . ?
C94 C92 C91 120.8(4) . . ?
C95 C93 C91 121.6(4) . . ?
C92 C94 C96 122.6(5) . . ?
C93 C95 C96 120.6(5) . . ?
C94 C96 C95 117.5(5) . . ?
C94 C96 C97 122.0(5) . . ?
C95 C96 C97 120.4(5) . . ?
C96 C97 C98B 110.5(7) . . ?
C96 C97 C98 109.7(7) . . ?
C99 C98 C97 112.0(12) . . ?
C98 C99 C100 112.2(15) . . ?
C99B C98B C97 112.2(11) . . ?
C98B C99B C10B 106.8(18) . . ?
C102 C101 C103 117.6(4) . . ?
C102 C101 C60 119.0(4) . . ?
C103 C101 C60 123.4(4) . . ?
C104 C102 C101 121.6(5) . . ?
C105 C103 C101 119.8(5) . . ?
C102 C104 C106 121.5(5) . . ?
C106 C105 C103 122.9(5) . . ?
C105 C106 C104 116.4(5) . . ?
C105 C106 C107 123.4(5) . . ?
C104 C106 C107 120.2(5) . . ?
C106 C107 C108 115.4(6) . . ?
C109 C108 C107 117.7(9) . . ?
C110 C109 C108 118.5(11) . . ?
C112 C111 C115 109.1(4) . . ?
C112 C111 C116 121.5(4) . . ?
C115 C111 C116 128.4(5) . . ?
C112 C111 Fe3 71.4(3) . . ?
C115 C111 Fe3 69.6(2) . . ?
C116 C111 Fe3 133.7(3) . . ?
C113 C112 C111 107.6(4) . . ?
C113 C112 C126 124.8(4) . . ?
C111 C112 C126 124.9(4) . . ?
C113 C112 Fe3 69.2(3) . . ?
C111 C112 Fe3 69.9(3) . . ?
C126 C112 Fe3 140.6(3) . . ?
C112 C113 C114 108.2(4) . . ?
C112 C113 C136 127.6(5) . . ?
C114 C113 C136 123.7(4) . . ?
C112 C113 Fe3 72.2(3) . . ?
C114 C113 Fe3 70.0(3) . . ?
C136 C113 Fe3 130.4(3) . . ?
C113 C114 C115 109.1(4) . . ?
C113 C114 C146 119.6(4) . . ?
C115 C114 C146 130.0(5) . . ?
C113 C114 Fe3 70.8(3) . . ?
C115 C114 Fe3 70.6(3) . . ?
C146 C114 Fe3 135.0(3) . . ?
C114 C115 C111 106.0(4) . . ?
C114 C115 C156 128.3(4) . . ?
C111 C115 C156 125.7(4) . . ?
C114 C115 Fe3 69.9(3) . . ?
C111 C115 Fe3 71.1(3) . . ?
C156 C115 Fe3 121.3(3) . . ?
C117 C116 C118 118.1(4) . . ?
C117 C116 C111 120.4(4) . . ?
C118 C116 C111 121.2(4) . . ?
C116 C117 C119 120.5(5) . . ?
C120 C118 C116 121.0(5) . . ?
C121 C119 C117 121.9(5) . . ?
C118 C120 C121 120.5(5) . . ?
C119 C121 C120 118.0(4) . . ?
C119 C121 C122 120.5(6) . . ?
C120 C121 C122 121.4(6) . . ?
C123 C122 C121 114.3(6) . . ?
C122 C123 C124 110.9(6) . . ?
C125 C124 C123 114.6(8) . . ?
C127 C126 C128 118.4(5) . . ?
C127 C126 C112 126.1(4) . . ?
C128 C126 C112 115.5(5) . . ?
C126 C127 C129 120.7(5) . . ?
C130 C128 C126 120.4(6) . . ?
C127 C129 C131 121.0(6) . . ?
C128 C130 C131 122.1(6) . . ?
C130 C131 C129 117.3(6) . . ?
C130 C131 C132 122.4(6) . . ?
C129 C131 C132 120.3(7) . . ?
C133 C132 C131 112.9(6) . . ?
C132 C133 C134 114.7(8) . . ?
C135 C134 C133 114.6(10) . . ?
C138 C136 C137 117.4(5) . . ?
C138 C136 C113 121.1(5) . . ?
C137 C136 C113 121.5(4) . . ?
C139 C137 C136 119.9(5) . . ?
C140 C138 C136 121.8(5) . . ?
C141 C139 C137 122.5(5) . . ?
C138 C140 C141 121.1(5) . . ?
C139 C141 C140 117.2(5) . . ?
C139 C141 C142 120.9(6) . . ?
C140 C141 C142 121.9(5) . . ?
C143 C142 C141 115.5(6) . . ?
C142 C143 C144 118.0(7) . . ?
C145 C144 C143 120.0(12) . . ?
C143 C144 C14B 110.4(12) . . ?
C148 C146 C147 117.7(4) . . ?
C148 C146 C114 122.9(4) . . ?
C147 C146 C114 118.0(4) . . ?
C146 C147 C149 120.8(4) . . ?
C150 C148 C146 121.0(5) . . ?
C147 C149 C151 120.4(5) . . ?
C151 C150 C148 121.6(4) . . ?
C150 C151 C149 118.4(5) . . ?
C150 C151 C152 121.0(5) . . ?
C149 C151 C152 120.6(5) . . ?
C15A C152 C151 118.7(10) . . ?
C151 C152 C153 110.8(7) . . ?
C154 C153 C152 114.6(12) . . ?
C153 C154 C155 117.4(17) . . ?
C152 C15A C15B 111.3(16) . . ?
C15A C15B C15C 108(2) . . ?
C158 C156 C157 115.8(5) . . ?
C158 C156 C115 121.6(5) . . ?
C157 C156 C115 122.5(4) . . ?
C159 C157 C156 121.2(5) . . ?
C160 C158 C156 122.6(5) . . ?
C157 C159 C161 123.0(6) . . ?
C158 C160 C161 121.9(6) . . ?
C159 C161 C160 115.4(6) . . ?
C159 C161 C162 121.3(7) . . ?
C160 C161 C162 123.3(6) . . ?
C161 C162 C163 114.8(8) . . ?
C161 C162 C16A 112.3(10) . . ?
C164 C163 C162 102.6(13) . . ?
C165 C164 C163 121.4(19) . . ?
C16B C16A C162 103.0(12) . . ?
C16C C16B C16A 114.3(17) . . ?
C4 Fe1 C3 39.52(17) . . ?
C4 Fe1 C2 65.33(16) . . ?
C3 Fe1 C2 38.91(18) . . ?
C4 Fe1 C5 38.66(18) . . ?
C3 Fe1 C5 65.59(18) . . ?
C2 Fe1 C5 65.20(16) . . ?
C4 Fe1 C1 65.34(17) . . ?
C3 Fe1 C1 65.48(18) . . ?
C2 Fe1 C1 38.75(18) . . ?
C5 Fe1 C1 39.19(17) . . ?
C4 Fe1 As4 104.15(13) . . ?
C3 Fe1 As4 140.30(12) . . ?
C2 Fe1 As4 159.89(12) . . ?
C5 Fe1 As4 95.68(12) . . ?
C1 Fe1 As4 121.92(13) . . ?
C4 Fe1 As1 102.25(13) . . ?
C3 Fe1 As1 97.40(13) . . ?
C2 Fe1 As1 126.45(13) . . ?
C5 Fe1 As1 135.88(13) . . ?
C1 Fe1 As1 162.87(14) . . ?
As4 Fe1 As1 71.29(3) . . ?
C4 Fe1 As5 146.29(14) . . ?
C3 Fe1 As5 152.37(13) . . ?
C2 Fe1 As5 113.49(13) . . ?
C5 Fe1 As5 108.38(14) . . ?
C1 Fe1 As5 92.51(13) . . ?
As4 Fe1 As5 65.00(3) . . ?
As1 Fe1 As5 103.63(3) . . ?
C4 Fe1 As2 142.95(14) . . ?
C3 Fe1 As2 105.21(12) . . ?
C2 Fe1 As2 93.75(11) . . ?
C5 Fe1 As2 156.45(12) . . ?
C1 Fe1 As2 117.47(12) . . ?
As4 Fe1 As2 103.63(3) . . ?
As1 Fe1 As2 64.69(2) . . ?
As5 Fe1 As2 69.07(2) . . ?
C60 Fe2 C59 39.17(18) . . ?
C60 Fe2 C57 64.84(17) . . ?
C59 Fe2 C57 64.73(16) . . ?
C60 Fe2 C56 38.62(16) . . ?
C59 Fe2 C56 65.15(17) . . ?
C57 Fe2 C56 38.91(18) . . ?
C60 Fe2 C58 65.66(18) . . ?
C59 Fe2 C58 39.16(17) . . ?
C57 Fe2 C58 38.51(17) . . ?
C56 Fe2 C58 65.38(17) . . ?
C60 Fe2 As5 94.33(11) . . ?
C59 Fe2 As5 102.27(11) . . ?
C57 Fe2 As5 158.76(14) . . ?
C56 Fe2 As5 121.33(12) . . ?
C58 Fe2 As5 138.14(12) . . ?
C60 Fe2 As3 157.10(12) . . ?
C59 Fe2 As3 145.15(13) . . ?
C57 Fe2 As3 96.02(13) . . ?
C56 Fe2 As3 118.49(12) . . ?
C58 Fe2 As3 107.84(13) . . ?
As5 Fe2 As3 103.21(3) . . ?
C60 Fe2 As6 104.71(12) . . ?
C59 Fe2 As6 142.94(14) . . ?
C57 Fe2 As6 114.12(13) . . ?
C56 Fe2 As6 90.81(12) . . ?
C58 Fe2 As6 152.56(13) . . ?
As5 Fe2 As6 65.28(2) . . ?
As3 Fe2 As6 70.50(3) . . ?
C60 Fe2 As2 137.25(12) . . ?
C59 Fe2 As2 103.86(13) . . ?
C57 Fe2 As2 128.21(14) . . ?
C56 Fe2 As2 165.00(12) . . ?
C58 Fe2 As2 99.62(14) . . ?
As5 Fe2 As2 69.67(3) . . ?
As3 Fe2 As2 64.13(3) . . ?
As6 Fe2 As2 103.62(3) . . ?
C114 Fe3 C115 39.55(17) . . ?
C114 Fe3 C113 39.2(2) . . ?
C115 Fe3 C113 66.43(19) . . ?
C114 Fe3 C111 65.15(16) . . ?
C115 Fe3 C111 39.36(18) . . ?
C113 Fe3 C111 65.04(17) . . ?
C114 Fe3 C112 65.01(18) . . ?
C115 Fe3 C112 65.95(19) . . ?
C113 Fe3 C112 38.53(17) . . ?
C111 Fe3 C112 38.70(19) . . ?
C114 Fe3 As4 141.11(14) . . ?
C115 Fe3 As4 103.22(12) . . ?
C113 Fe3 As4 155.74(12) . . ?
C111 Fe3 As4 92.79(13) . . ?
C112 Fe3 As4 117.55(12) . . ?
C114 Fe3 As6 98.75(14) . . ?
C115 Fe3 As6 91.65(14) . . ?
C113 Fe3 As6 134.47(14) . . ?
C111 Fe3 As6 121.65(15) . . ?
C112 Fe3 As6 157.58(14) . . ?
As4 Fe3 As6 64.73(3) . . ?
C114 Fe3 As1 147.10(14) . . ?
C115 Fe3 As1 157.56(12) . . ?
C113 Fe3 As1 109.64(15) . . ?
C111 Fe3 As1 118.28(14) . . ?
C112 Fe3 As1 96.81(14) . . ?
As4 Fe3 As1 71.08(3) . . ?
As6 Fe3 As1 104.54(3) . . ?
C114 Fe3 As3 102.75(12) . . ?
C115 Fe3 As3 136.74(12) . . ?
C113 Fe3 As3 97.79(12) . . ?
C111 Fe3 As3 162.79(14) . . ?
C112 Fe3 As3 126.14(13) . . ?
As4 Fe3 As3 103.88(3) . . ?
As6 Fe3 As3 70.69(3) . . ?
As1 Fe3 As3 64.72(2) . . ?
Fe1 As1 Fe3 105.90(3) . . ?
Fe1 As1 As3 105.42(3) . . ?
Fe3 As1 As3 57.74(2) . . ?
Fe1 As1 As2 58.18(2) . . ?
Fe3 As1 As2 104.97(3) . . ?
As3 As1 As2 59.539(18) . . ?
Fe1 As1 As4 54.28(2) . . ?
Fe3 As1 As4 54.31(2) . . ?
As3 As1 As4 89.57(2) . . ?
As2 As1 As4 89.57(2) . . ?
Fe2 As2 Fe1 106.59(3) . . ?
Fe2 As2 As3 57.90(2) . . ?
Fe1 As2 As3 105.12(3) . . ?
Fe2 As2 As1 105.86(3) . . ?
Fe1 As2 As1 57.14(2) . . ?
As3 As2 As1 60.189(18) . . ?
Fe2 As2 As5 54.57(2) . . ?
Fe1 As2 As5 55.07(2) . . ?
As3 As2 As5 90.17(2) . . ?
As1 As2 As5 90.35(2) . . ?
Fe3 As3 Fe2 106.37(3) . . ?
Fe3 As3 As2 105.39(3) . . ?
Fe2 As3 As2 57.97(2) . . ?
Fe3 As3 As1 57.54(2) . . ?
Fe2 As3 As1 105.97(3) . . ?
As2 As3 As1 60.272(18) . . ?
Fe3 As3 As6 54.50(2) . . ?
Fe2 As3 As6 54.78(2) . . ?
As2 As3 As6 90.30(2) . . ?
As1 As3 As6 90.24(2) . . ?
Fe1 As4 Fe3 106.34(3) . . ?
Fe1 As4 As6 106.27(2) . . ?
Fe3 As4 As6 57.73(2) . . ?
Fe1 As4 As5 57.68(2) . . ?
Fe3 As4 As5 105.02(2) . . ?
As6 As4 As5 60.304(18) . . ?
Fe1 As4 As1 54.43(2) . . ?
Fe3 As4 As1 54.61(2) . . ?
As6 As4 As1 90.27(2) . . ?
As5 As4 As1 89.21(2) . . ?
Fe2 As5 Fe1 108.47(3) . . ?
Fe2 As5 As4 106.18(3) . . ?
Fe1 As5 As4 57.33(2) . . ?
Fe2 As5 As6 58.01(2) . . ?
Fe1 As5 As6 105.50(3) . . ?
As4 As5 As6 59.705(18) . . ?
Fe2 As5 As2 55.77(2) . . ?
Fe1 As5 As2 55.86(2) . . ?
As4 As5 As2 90.87(2) . . ?
As6 As5 As2 90.88(2) . . ?
Fe3 As6 Fe2 106.61(3) . . ?
Fe3 As6 As4 57.54(2) . . ?
Fe2 As6 As4 105.37(3) . . ?
Fe3 As6 As5 104.62(3) . . ?
Fe2 As6 As5 56.71(2) . . ?
As4 As6 As5 59.991(18) . . ?
Fe3 As6 As3 54.81(2) . . ?
Fe2 As6 As3 54.72(2) . . ?
As4 As6 As3 89.92(2) . . ?
As5 As6 As3 88.64(2) . . ?
N1 C166 C167 169(2) . . ?

_refine_diff_density_max         1.630
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.110


_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
