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

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

data_(MeIPr)CHPh
_database_code_depnum_ccdc_archive 'CCDC 1940136'
loop_
_audit_author_name
_audit_author_address
'Hans Georg Stammler'
;University of Bielefeld
Germany
;
_audit_update_record             
;
2019-07-12 deposited with the CCDC.	2019-11-10 downloaded from the CCDC.
;



_audit_creation_date             2018-10-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H46 N2'
_chemical_formula_sum            'C36 H46 N2'
_chemical_formula_weight         506.75
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.1696(5)
_cell_length_b                   17.3936(8)
_cell_length_c                   18.8594(8)
_cell_angle_alpha                95.703(4)
_cell_angle_beta                 94.597(4)
_cell_angle_gamma                90.041(4)
_cell_volume                     3308.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6440
_cell_measurement_temperature    99.98(13)
_cell_measurement_theta_max      76.0570
_cell_measurement_theta_min      4.6950
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.437
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.856
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.017
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1104
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 5 -1 0.0131
4 -5 1 0.0131
1 -1 -12 0.0394
-3 -7 8 0.0332
2 7 8 0.0594
4 9 -2 0.0574

_exptl_crystal_size_max          0.136
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.026
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
-4.0022 4.9903 -0.9988 0.2882 0.6979 -0.0058
4.0022 -4.9903 0.9988 -0.2882 -0.6979 0.0058
0.6572 -0.7597 -12.0696 -0.0289 0.0149 0.9995
-3.3162 -7.2841 8.2634 0.7532 -0.3594 -0.5509
1.9074 6.8714 7.9460 -0.5798 0.2752 -0.7669
3.6349 9.3852 -2.4238 -0.9022 0.4297 0.0377

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1009
_diffrn_reflns_av_unetI/netI     0.0734
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            58682
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.126
_diffrn_reflns_theta_min         2.362
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -62.00  28.00   1.00    3.00    --  -38.50  57.00  60.00   90
  2  ω    -60.00  30.00   1.00    3.00    --  -38.50  57.00 150.00   90
  3  ω     14.00  45.00   1.00    3.00    --   43.45  80.00-140.27   31
  4  ω     76.00 104.00   1.00    3.00    --   43.45  57.00 150.00   28
  5  ω     17.00 115.00   1.00    3.00    --   43.45  77.00   0.00   98
  6  ω     18.00  95.00   1.00    3.00    --   43.45  57.00 -90.00   77
  7  ω     13.00  78.00   1.00    3.00    --   43.45  77.00 150.00   65
  8  ω     33.00  82.00   1.00    3.00    --   43.45 -99.00-180.00   49
  9  ω     18.00  53.00   1.00    3.00    --   43.45  57.00 150.00   35
 10  ω     14.00  78.00   1.00    3.00    --   43.45  77.00  60.00   64
 11  ω     84.00 112.00   1.00    3.00    --   43.45  77.00 150.00   28
 12  ω     24.00 119.00   1.00    3.00    --   43.45  19.00 120.00   95
 13  ω     13.00  95.00   1.00    3.00    --   43.45  77.00 -60.00   82
 14  ω      3.00  66.00   1.00    3.00    --   43.45 -99.00 -60.00   63
 15  ω     31.00 110.00   1.00   12.00    --  111.00 -94.00  90.00   79
 16  ω     41.00  86.00   1.00   12.00    --  111.00-125.00  90.00   45
 17  ω     81.00 107.00   1.00   12.00    --  111.00  76.00 -36.40   26
 18  ω     81.00 106.00   1.00   12.00    --  111.00  77.00-150.00   25
 19  ω    121.00 178.00   1.00   12.00    --  111.00  77.00   0.00   57
 20  ω     82.00 107.00   1.00   12.00    --  111.00  71.00  39.90   25
 21  ω     84.00 111.00   1.00   12.00    --  111.00  63.00  39.03   27
 22  ω     81.00 106.00   1.00   12.00    --  111.00  77.00   0.00   25
 23  ω     81.00 106.00   1.00   12.00    --  111.00  77.00  60.00   25
 24  ω     85.00 111.00   1.00   12.00    --  111.00  61.00 -60.00   26
 25  ω     45.00  91.00   1.00   12.00    --  111.00 -77.00-120.00   46
 26  ω     85.00 177.00   1.00   12.00    --  111.00  61.00  60.00   92
 27  ω     81.00 107.00   1.00   12.00    --  111.00  77.00 120.00   26
 28  ω     93.00 118.00   1.00   12.00    --  111.00-125.00  90.00   25
 29  ω     85.00 111.00   1.00   12.00    --  111.00  61.00  30.00   26
 30  ω     58.00 118.00   1.00   12.00    --  111.00-125.00 -30.00   60
 31  ω     85.00 120.00   1.00   12.00    --  111.00  61.00  90.00   35
 32  ω    128.00 160.00   1.00   12.00    --  111.00  61.00-180.00   32
 33  ω     85.00 111.00   1.00   12.00    --  111.00  61.00 120.00   26
 34  ω     83.00 108.00   1.00   12.00    --  111.00  68.00 -90.72   25
 35  ω     85.00 122.00   1.00   12.00    --  111.00  61.00-180.00   37
 36  ω     85.00 178.00   1.00   12.00    --  111.00  61.00 -30.00   93
 37  ω     81.00 107.00   1.00   12.00    --  111.00  77.00 150.00   26
 38  ω     81.00 107.00   1.00   12.00    --  111.00  77.00-180.00   26
 39  ω     81.00 178.00   1.00   12.00    --  111.00  77.00  90.00   97
 40  ω     81.00 107.00   1.00   12.00    --  111.00  77.00 -30.00   26
 41  ω     85.00 177.00   1.00   12.00    --  111.00  61.00-120.00   92
 42  ω     85.00 177.00   1.00   12.00    --  111.00  61.00 -90.00   92
 43  ω     56.00 117.00   1.00   12.00    --  111.00-125.00  60.00   61
 44  ω     43.00 134.00   1.00   12.00    --  111.00 -61.00  90.00   91
 45  ω    112.00 171.00   1.00   12.00    --  111.00  77.00 120.00   59
 46  ω     81.00 107.00   1.00   12.00    --  111.00  77.00 -90.00   26
 47  ω     81.00 171.00   1.00   12.00    --  111.00  77.00 -60.00   90
 48  ω     85.00 175.00   1.00   12.00    --  111.00  61.00 150.00   90
 49  ω     81.00 106.00   1.00   12.00    --  111.00  77.00-120.00   25
 50  ω     85.00 160.00   1.00   12.00    --  111.00  61.00-150.00   75
 51  ω     85.00 129.00   1.00   12.00    --  111.00  61.00   0.00   44
 52  ω    115.00 157.00   1.00   12.00    --  111.00  63.00  39.03   42
 53  ω    100.00 138.00   1.00   12.00    --  111.00 -77.00-120.00   38
 54  ω     81.00 118.00   1.00   12.00    --  111.00-125.00-120.00   37
 55  ω     83.00 109.00   1.00   12.00    --  111.00  69.00  89.28   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1294770000
_diffrn_orient_matrix_UB_12      -0.0464291000
_diffrn_orient_matrix_UB_13      -0.0017366000
_diffrn_orient_matrix_UB_21      -0.0795868000
_diffrn_orient_matrix_UB_22      0.0739685000
_diffrn_orient_matrix_UB_23      -0.0102267000
_diffrn_orient_matrix_UB_31      0.0003628000
_diffrn_orient_matrix_UB_32      -0.0172223000
_diffrn_orient_matrix_UB_33      -0.0817052000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7705
_reflns_number_total             13017
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     705
_refine_ls_number_reflns         13017
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1099
_refine_ls_R_factor_gt           0.0632
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0850P)²+0.3073P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1571
_refine_ls_wR_factor_ref         0.1882
_refine_special_details          
'Disordered toluene on inversion center were squeezed using the Olex2 routine.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27), C48(H48), C51(H51), C60(H60), C63(H63)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C30(H30), C32(H32),
 C33(H33), C34(H34), C35(H35), C36(H36), C44(H44), C45(H45), C46(H46), C56(H56),
  C57(H57), C58(H58), C66(H66), C68(H68), C69(H69), C70(H70), C71(H71), C72(H72)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C40(H40A,H40B,H40C), C41(H41A,
 H41B,H41C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C52(H52A,H52B,H52C),
 C53(H53A,H53B,H53C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C64(H64A,H64B,
 H64C), C65(H65A,H65B,H65C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.60774(18) 0.82998(12) 0.72986(11) 0.0306(4) Uani 1 1 d . . . . .
N2 N 0.48766(19) 0.86852(12) 0.63877(11) 0.0318(4) Uani 1 1 d . . . . .
N3 N 0.05264(19) 0.36574(12) 0.63878(11) 0.0316(4) Uani 1 1 d . . . . .
N4 N -0.04169(19) 0.32741(12) 0.72945(11) 0.0313(4) Uani 1 1 d . . . . .
C1 C 0.4783(2) 0.82908(14) 0.69936(13) 0.0306(5) Uani 1 1 d . . . . .
C2 C 0.6901(2) 0.87246(14) 0.69111(13) 0.0330(5) Uani 1 1 d . . . . .
C3 C 0.6165(2) 0.89645(14) 0.63538(14) 0.0342(5) Uani 1 1 d . . . . .
C4 C 0.8327(2) 0.88510(17) 0.71498(16) 0.0407(6) Uani 1 1 d . . . . .
H4A H 0.840868 0.915003 0.760742 0.061 Uiso 1 1 calc GR . . . .
H4B H 0.874165 0.912323 0.680803 0.061 Uiso 1 1 calc GR . . . .
H4C H 0.874685 0.836099 0.718739 0.061 Uiso 1 1 calc GR . . . .
C5 C 0.6473(3) 0.94526(16) 0.57848(15) 0.0398(6) Uani 1 1 d . . . . .
H5A H 0.625297 0.917486 0.532481 0.060 Uiso 1 1 calc GR . . . .
H5B H 0.739677 0.957982 0.583430 0.060 Uiso 1 1 calc GR . . . .
H5C H 0.596839 0.991880 0.582748 0.060 Uiso 1 1 calc GR . . . .
C6 C 0.6523(2) 0.80173(15) 0.79655(13) 0.0321(5) Uani 1 1 d . . . . .
C7 C 0.6355(2) 0.84717(16) 0.86037(14) 0.0375(6) Uani 1 1 d . . . . .
C8 C 0.6825(3) 0.81842(17) 0.92367(15) 0.0422(6) Uani 1 1 d . . . . .
H8 H 0.673236 0.847581 0.967026 0.051 Uiso 1 1 calc R . . . .
C9 C 0.7433(3) 0.74678(18) 0.92326(15) 0.0436(6) Uani 1 1 d . . . . .
H9 H 0.773212 0.728177 0.966167 0.052 Uiso 1 1 calc R . . . .
C10 C 0.7592(3) 0.70313(16) 0.85916(15) 0.0398(6) Uani 1 1 d . . . . .
H10 H 0.800245 0.655402 0.859555 0.048 Uiso 1 1 calc R . . . .
C11 C 0.7150(2) 0.72918(15) 0.79416(14) 0.0330(5) Uani 1 1 d . . . . .
C12 C 0.5693(3) 0.92549(17) 0.86277(15) 0.0441(6) Uani 1 1 d . . . . .
H12 H 0.538723 0.934426 0.813681 0.053 Uiso 1 1 calc R . . . .
C13 C 0.6671(3) 0.99081(18) 0.89217(19) 0.0553(8) Uani 1 1 d . . . . .
H13A H 0.698911 0.983224 0.940261 0.083 Uiso 1 1 calc GR . . . .
H13B H 0.623296 1.039667 0.891790 0.083 Uiso 1 1 calc GR . . . .
H13C H 0.739974 0.990265 0.862786 0.083 Uiso 1 1 calc GR . . . .
C14 C 0.4497(3) 0.92855(19) 0.90661(18) 0.0517(7) Uani 1 1 d . . . . .
H14A H 0.389821 0.887242 0.888475 0.077 Uiso 1 1 calc GR . . . .
H14B H 0.406189 0.977166 0.903317 0.077 Uiso 1 1 calc GR . . . .
H14C H 0.477806 0.923173 0.955679 0.077 Uiso 1 1 calc GR . . . .
C15 C 0.7264(2) 0.68064(15) 0.72355(14) 0.0366(5) Uani 1 1 d . . . . .
H15 H 0.735725 0.716205 0.687052 0.044 Uiso 1 1 calc R . . . .
C16 C 0.8458(3) 0.62727(19) 0.72307(17) 0.0511(7) Uani 1 1 d . . . . .
H16A H 0.924603 0.657032 0.737750 0.077 Uiso 1 1 calc GR . . . .
H16B H 0.851961 0.602429 0.675677 0.077 Uiso 1 1 calc GR . . . .
H16C H 0.835933 0.588836 0.755480 0.077 Uiso 1 1 calc GR . . . .
C17 C 0.6007(3) 0.63291(18) 0.70173(17) 0.0474(7) Uani 1 1 d . . . . .
H17A H 0.585494 0.599932 0.738200 0.071 Uiso 1 1 calc GR . . . .
H17B H 0.610592 0.601925 0.657463 0.071 Uiso 1 1 calc GR . . . .
H17C H 0.527225 0.666924 0.695829 0.071 Uiso 1 1 calc GR . . . .
C18 C 0.3752(2) 0.88808(14) 0.59355(14) 0.0327(5) Uani 1 1 d . . . . .
C19 C 0.3419(2) 0.84117(14) 0.53028(14) 0.0332(5) Uani 1 1 d . . . . .
C20 C 0.2308(2) 0.86097(16) 0.48743(15) 0.0385(6) Uani 1 1 d . . . . .
H20 H 0.206384 0.830872 0.444847 0.046 Uiso 1 1 calc R . . . .
C21 C 0.1567(2) 0.92511(16) 0.50794(15) 0.0399(6) Uani 1 1 d . . . . .
H21 H 0.082786 0.937618 0.479160 0.048 Uiso 1 1 calc R . . . .
C22 C 0.1923(3) 0.97066(16) 0.57116(15) 0.0406(6) Uani 1 1 d . . . . .
H22 H 0.141428 1.013376 0.584262 0.049 Uiso 1 1 calc R . . . .
C23 C 0.3024(2) 0.95380(15) 0.61544(14) 0.0365(6) Uani 1 1 d . . . . .
C24 C 0.4188(2) 0.76846(15) 0.50952(14) 0.0367(5) Uani 1 1 d . . . . .
H24 H 0.502569 0.771312 0.539223 0.044 Uiso 1 1 calc R . . . .
C25 C 0.4509(4) 0.7603(2) 0.43211(17) 0.0598(9) Uani 1 1 d . . . . .
H25A H 0.370590 0.753997 0.401597 0.090 Uiso 1 1 calc GR . . . .
H25B H 0.505653 0.716015 0.423452 0.090 Uiso 1 1 calc GR . . . .
H25C H 0.496685 0.805849 0.422198 0.090 Uiso 1 1 calc GR . . . .
C26 C 0.3447(4) 0.69812(18) 0.5264(2) 0.0669(10) Uani 1 1 d . . . . .
H26A H 0.330747 0.702636 0.576346 0.100 Uiso 1 1 calc GR . . . .
H26B H 0.395276 0.652658 0.514762 0.100 Uiso 1 1 calc GR . . . .
H26C H 0.261115 0.694341 0.498713 0.100 Uiso 1 1 calc GR . . . .
C27 C 0.3404(3) 1.00451(17) 0.68422(16) 0.0444(6) Uani 1 1 d . . . . .
H27 H 0.427219 0.987937 0.703116 0.053 Uiso 1 1 calc R . . . .
C28 C 0.3524(3) 1.08915(18) 0.67052(19) 0.0534(8) Uani 1 1 d . . . . .
H28A H 0.410996 1.093594 0.633653 0.080 Uiso 1 1 calc GR . . . .
H28B H 0.386752 1.118924 0.713630 0.080 Uiso 1 1 calc GR . . . .
H28C H 0.267027 1.108176 0.655680 0.080 Uiso 1 1 calc GR . . . .
C29 C 0.2432(3) 0.99471(18) 0.74056(17) 0.0539(8) Uani 1 1 d . . . . .
H29A H 0.155493 1.005240 0.721452 0.081 Uiso 1 1 calc GR . . . .
H29B H 0.266168 1.030037 0.782143 0.081 Uiso 1 1 calc GR . . . .
H29C H 0.247084 0.942693 0.753469 0.081 Uiso 1 1 calc GR . . . .
C30 C 0.3599(2) 0.80123(14) 0.71639(14) 0.0338(5) Uani 1 1 d . . . . .
H30 H 0.293748 0.806312 0.680196 0.041 Uiso 1 1 calc R . . . .
C31 C 0.3098(2) 0.76611(15) 0.77530(14) 0.0349(5) Uani 1 1 d . . . . .
C32 C 0.1722(3) 0.77506(16) 0.78203(16) 0.0422(6) Uani 1 1 d . . . . .
H32 H 0.123282 0.803363 0.750042 0.051 Uiso 1 1 calc R . . . .
C33 C 0.1090(3) 0.74352(18) 0.83390(18) 0.0503(7) Uani 1 1 d . . . . .
H33 H 0.019025 0.751070 0.836806 0.060 Uiso 1 1 calc R . . . .
C34 C 0.1784(3) 0.7006(2) 0.88189(18) 0.0551(8) Uani 1 1 d . . . . .
H34 H 0.135518 0.678695 0.916837 0.066 Uiso 1 1 calc R . . . .
C35 C 0.3126(3) 0.69061(18) 0.87724(16) 0.0493(7) Uani 1 1 d . . . . .
H35 H 0.360145 0.662094 0.909583 0.059 Uiso 1 1 calc R . . . .
C36 C 0.3771(3) 0.72258(16) 0.82496(15) 0.0409(6) Uani 1 1 d . . . . .
H36 H 0.467206 0.714891 0.822865 0.049 Uiso 1 1 calc R . . . .
C37 C 0.0776(2) 0.32597(14) 0.69893(13) 0.0309(5) Uani 1 1 d . . . . .
C38 C -0.1355(2) 0.37101(14) 0.69033(14) 0.0332(5) Uani 1 1 d . . . . .
C39 C -0.0764(2) 0.39436(14) 0.63523(14) 0.0319(5) Uani 1 1 d . . . . .
C40 C -0.2707(2) 0.38438(16) 0.71414(15) 0.0406(6) Uani 1 1 d . . . . .
H40A H -0.314175 0.335592 0.715517 0.061 Uiso 1 1 calc GR . . . .
H40B H -0.320347 0.414149 0.681253 0.061 Uiso 1 1 calc GR . . . .
H40C H -0.264667 0.411985 0.760979 0.061 Uiso 1 1 calc GR . . . .
C41 C -0.1225(3) 0.44425(16) 0.57865(15) 0.0401(6) Uani 1 1 d . . . . .
H41A H -0.072053 0.491440 0.584640 0.060 Uiso 1 1 calc GR . . . .
H41B H -0.214163 0.455820 0.582327 0.060 Uiso 1 1 calc GR . . . .
H41C H -0.111098 0.417667 0.532482 0.060 Uiso 1 1 calc GR . . . .
C42 C -0.0690(2) 0.29963(15) 0.79615(13) 0.0324(5) Uani 1 1 d . . . . .
C43 C -0.0309(3) 0.34520(15) 0.86023(15) 0.0380(6) Uani 1 1 d . . . . .
C44 C -0.0620(3) 0.31705(17) 0.92351(15) 0.0417(6) Uani 1 1 d . . . . .
H44 H -0.037728 0.345637 0.966920 0.050 Uiso 1 1 calc R . . . .
C45 C -0.1283(3) 0.24753(16) 0.92320(15) 0.0403(6) Uani 1 1 d . . . . .
H45 H -0.149297 0.230338 0.966087 0.048 Uiso 1 1 calc R . . . .
C46 C -0.1636(2) 0.20320(15) 0.85891(14) 0.0372(6) Uani 1 1 d . . . . .
H46 H -0.206203 0.155967 0.859439 0.045 Uiso 1 1 calc R . . . .
C47 C -0.1361(2) 0.22844(14) 0.79368(14) 0.0327(5) Uani 1 1 d . . . . .
C48 C 0.0418(3) 0.42164(18) 0.86227(16) 0.0489(7) Uani 1 1 d . . . . .
H48 H 0.064518 0.427730 0.813609 0.059 Uiso 1 1 calc R . . . .
C49 C -0.0465(4) 0.48925(18) 0.8854(2) 0.0639(10) Uani 1 1 d . . . . .
H49A H -0.122552 0.489988 0.851851 0.096 Uiso 1 1 calc GR . . . .
H49B H 0.001900 0.536860 0.886726 0.096 Uiso 1 1 calc GR . . . .
H49C H -0.074135 0.483329 0.932024 0.096 Uiso 1 1 calc GR . . . .
C50 C 0.1701(3) 0.4240(2) 0.9104(2) 0.0590(8) Uani 1 1 d . . . . .
H50A H 0.150322 0.422282 0.959160 0.089 Uiso 1 1 calc GR . . . .
H50B H 0.217593 0.470752 0.906080 0.089 Uiso 1 1 calc GR . . . .
H50C H 0.223027 0.380279 0.896241 0.089 Uiso 1 1 calc GR . . . .
C51 C -0.1700(2) 0.17983(15) 0.72315(14) 0.0355(5) Uani 1 1 d . . . . .
H51 H -0.185353 0.215265 0.686113 0.043 Uiso 1 1 calc R . . . .
C52 C -0.2944(3) 0.13059(18) 0.72254(18) 0.0500(7) Uani 1 1 d . . . . .
H52A H -0.279093 0.091715 0.754935 0.075 Uiso 1 1 calc GR . . . .
H52B H -0.316402 0.106247 0.675125 0.075 Uiso 1 1 calc GR . . . .
H52C H -0.365887 0.162826 0.737180 0.075 Uiso 1 1 calc GR . . . .
C53 C -0.0539(3) 0.12890(17) 0.70352(16) 0.0451(6) Uani 1 1 d . . . . .
H53A H 0.022813 0.160654 0.701737 0.068 Uiso 1 1 calc GR . . . .
H53B H -0.074660 0.100661 0.657616 0.068 Uiso 1 1 calc GR . . . .
H53C H -0.036624 0.093305 0.738858 0.068 Uiso 1 1 calc GR . . . .
C54 C 0.1525(2) 0.38694(14) 0.59501(14) 0.0324(5) Uani 1 1 d . . . . .
C55 C 0.1675(2) 0.34225(14) 0.53003(14) 0.0344(5) Uani 1 1 d . . . . .
C56 C 0.2648(2) 0.36422(15) 0.48855(15) 0.0373(6) Uani 1 1 d . . . . .
H56 H 0.276293 0.335808 0.445085 0.045 Uiso 1 1 calc R . . . .
C57 C 0.3455(3) 0.42810(16) 0.51087(15) 0.0390(6) Uani 1 1 d . . . . .
H57 H 0.410566 0.441873 0.482426 0.047 Uiso 1 1 calc R . . . .
C58 C 0.3293(3) 0.47119(16) 0.57525(15) 0.0400(6) Uani 1 1 d . . . . .
H58 H 0.384049 0.513691 0.589559 0.048 Uiso 1 1 calc R . . . .
C59 C 0.2328(2) 0.45228(14) 0.61906(14) 0.0355(5) Uani 1 1 d . . . . .
C60 C 0.0832(2) 0.27005(15) 0.50711(14) 0.0364(5) Uani 1 1 d . . . . .
H60 H 0.009229 0.271111 0.537455 0.044 Uiso 1 1 calc R . . . .
C61 C 0.0267(4) 0.2654(2) 0.43014(18) 0.0613(9) Uani 1 1 d . . . . .
H61A H -0.020617 0.311936 0.422126 0.092 Uiso 1 1 calc GR . . . .
H61B H -0.032202 0.221872 0.420327 0.092 Uiso 1 1 calc GR . . . .
H61C H 0.097159 0.259622 0.399094 0.092 Uiso 1 1 calc GR . . . .
C62 C 0.1634(4) 0.19890(18) 0.5197(3) 0.0731(12) Uani 1 1 d . . . . .
H62A H 0.239022 0.197862 0.492295 0.110 Uiso 1 1 calc GR . . . .
H62B H 0.110196 0.153560 0.505278 0.110 Uiso 1 1 calc GR . . . .
H62C H 0.191860 0.200058 0.569592 0.110 Uiso 1 1 calc GR . . . .
C63 C 0.2150(3) 0.50003(16) 0.68893(15) 0.0412(6) Uani 1 1 d . . . . .
H63 H 0.135149 0.481511 0.707909 0.049 Uiso 1 1 calc R . . . .
C64 C 0.1961(3) 0.58564(17) 0.67827(18) 0.0480(7) Uani 1 1 d . . . . .
H64A H 0.276319 0.606434 0.664090 0.072 Uiso 1 1 calc GR . . . .
H64B H 0.173991 0.613353 0.722254 0.072 Uiso 1 1 calc GR . . . .
H64C H 0.126134 0.590775 0.641775 0.072 Uiso 1 1 calc GR . . . .
C65 C 0.3307(3) 0.49098(18) 0.74409(17) 0.0501(7) Uani 1 1 d . . . . .
H65A H 0.335542 0.438204 0.754831 0.075 Uiso 1 1 calc GR . . . .
H65B H 0.318251 0.523903 0.786938 0.075 Uiso 1 1 calc GR . . . .
H65C H 0.411232 0.505149 0.725202 0.075 Uiso 1 1 calc GR . . . .
C66 C 0.2004(2) 0.29756(14) 0.71713(14) 0.0335(5) Uani 1 1 d . . . . .
H66 H 0.257320 0.301685 0.681426 0.040 Uiso 1 1 calc R . . . .
C67 C 0.2649(2) 0.26264(14) 0.77779(14) 0.0334(5) Uani 1 1 d . . . . .
C68 C 0.4036(2) 0.27322(16) 0.78815(15) 0.0396(6) Uani 1 1 d . . . . .
H68 H 0.445819 0.300971 0.756768 0.048 Uiso 1 1 calc R . . . .
C69 C 0.4780(3) 0.24345(19) 0.84361(17) 0.0489(7) Uani 1 1 d . . . . .
H69 H 0.568626 0.252346 0.849159 0.059 Uiso 1 1 calc R . . . .
C70 C 0.4202(3) 0.20088(19) 0.89072(16) 0.0503(7) Uani 1 1 d . . . . .
H70 H 0.470280 0.181024 0.928030 0.060 Uiso 1 1 calc R . . . .
C71 C 0.2840(3) 0.18845(17) 0.88073(15) 0.0429(6) Uani 1 1 d . . . . .
H71 H 0.242982 0.159394 0.911581 0.051 Uiso 1 1 calc R . . . .
C72 C 0.2085(2) 0.21875(15) 0.82545(14) 0.0363(5) Uani 1 1 d . . . . .
H72 H 0.118050 0.209432 0.820200 0.044 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
N1 C1 1.393(3) . ?
N1 C2 1.410(3) . ?
N1 C6 1.435(3) . ?
N2 C1 1.399(3) . ?
N2 C3 1.406(3) . ?
N2 C18 1.433(3) . ?
N3 C37 1.393(3) . ?
N3 C39 1.403(3) . ?
N3 C54 1.430(3) . ?
N4 C37 1.383(3) . ?
N4 C38 1.424(3) . ?
N4 C42 1.439(3) . ?
C1 C30 1.371(4) . ?
C2 C3 1.342(4) . ?
C2 C4 1.492(3) . ?
C3 C5 1.485(4) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.395(4) . ?
C6 C11 1.413(3) . ?
C7 C8 1.390(4) . ?
C7 C12 1.518(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.391(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.383(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.390(4) . ?
C11 C15 1.517(4) . ?
C12 H12 0.9800 . ?
C12 C13 1.540(5) . ?
C12 C14 1.522(4) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15 0.9800 . ?
C15 C16 1.529(3) . ?
C15 C17 1.529(4) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.395(4) . ?
C18 C23 1.408(4) . ?
C19 C20 1.400(3) . ?
C19 C24 1.522(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.387(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.387(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.392(3) . ?
C23 C27 1.517(4) . ?
C24 H24 0.9800 . ?
C24 C25 1.514(4) . ?
C24 C26 1.510(4) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27 0.9800 . ?
C27 C28 1.526(4) . ?
C27 C29 1.529(4) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30 0.9300 . ?
C30 C31 1.446(4) . ?
C31 C32 1.423(3) . ?
C31 C36 1.399(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.370(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.381(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.385(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.387(4) . ?
C36 H36 0.9300 . ?
C37 C66 1.375(3) . ?
C38 C39 1.337(4) . ?
C38 C40 1.492(3) . ?
C39 C41 1.489(3) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C43 1.405(4) . ?
C42 C47 1.408(4) . ?
C43 C44 1.393(4) . ?
C43 C48 1.516(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.383(4) . ?
C45 H45 0.9300 . ?
C45 C46 1.392(4) . ?
C46 H46 0.9300 . ?
C46 C47 1.395(4) . ?
C47 C51 1.519(4) . ?
C48 H48 0.9800 . ?
C48 C49 1.530(5) . ?
C48 C50 1.527(5) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51 0.9800 . ?
C51 C52 1.526(4) . ?
C51 C53 1.524(4) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 C55 1.403(4) . ?
C54 C59 1.414(4) . ?
C55 C56 1.386(4) . ?
C55 C60 1.526(4) . ?
C56 H56 0.9300 . ?
C56 C57 1.392(4) . ?
C57 H57 0.9300 . ?
C57 C58 1.384(4) . ?
C58 H58 0.9300 . ?
C58 C59 1.392(4) . ?
C59 C63 1.510(4) . ?
C60 H60 0.9800 . ?
C60 C61 1.512(4) . ?
C60 C62 1.511(4) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63 0.9800 . ?
C63 C64 1.533(4) . ?
C63 C65 1.526(4) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66 0.9300 . ?
C66 C67 1.458(3) . ?
C67 C68 1.418(4) . ?
C67 C72 1.392(4) . ?
C68 H68 0.9300 . ?
C68 C69 1.384(4) . ?
C69 H69 0.9300 . ?
C69 C70 1.378(5) . ?
C70 H70 0.9300 . ?
C70 C71 1.397(4) . ?
C71 H71 0.9300 . ?
C71 C72 1.391(4) . ?
C72 H72 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C2 110.60(19) . . ?
C1 N1 C6 126.3(2) . . ?
C2 N1 C6 122.56(19) . . ?
C1 N2 C3 111.15(19) . . ?
C1 N2 C18 123.2(2) . . ?
C3 N2 C18 124.9(2) . . ?
C37 N3 C39 110.8(2) . . ?
C37 N3 C54 123.79(19) . . ?
C39 N3 C54 124.4(2) . . ?
C37 N4 C38 110.3(2) . . ?
C37 N4 C42 127.40(19) . . ?
C38 N4 C42 121.8(2) . . ?
N1 C1 N2 103.2(2) . . ?
C30 C1 N1 135.3(2) . . ?
C30 C1 N2 121.5(2) . . ?
N1 C2 C4 121.0(2) . . ?
C3 C2 N1 108.0(2) . . ?
C3 C2 C4 131.0(2) . . ?
N2 C3 C5 120.6(2) . . ?
C2 C3 N2 107.0(2) . . ?
C2 C3 C5 132.4(2) . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 119.4(2) . . ?
C7 C6 C11 122.8(2) . . ?
C11 C6 N1 117.8(2) . . ?
C6 C7 C12 122.7(2) . . ?
C8 C7 C6 117.5(2) . . ?
C8 C7 C12 119.7(2) . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C9 121.1(3) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.1(3) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.3(2) . . ?
C11 C10 H10 119.3 . . ?
C6 C11 C15 120.8(2) . . ?
C10 C11 C6 117.1(2) . . ?
C10 C11 C15 122.0(2) . . ?
C7 C12 H12 107.8 . . ?
C7 C12 C13 111.3(2) . . ?
C7 C12 C14 112.0(3) . . ?
C13 C12 H12 107.8 . . ?
C14 C12 H12 107.8 . . ?
C14 C12 C13 109.9(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15 107.5 . . ?
C11 C15 C16 114.0(2) . . ?
C11 C15 C17 110.8(2) . . ?
C16 C15 H15 107.5 . . ?
C17 C15 H15 107.5 . . ?
C17 C15 C16 109.4(2) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N2 118.9(2) . . ?
C19 C18 C23 122.9(2) . . ?
C23 C18 N2 118.2(2) . . ?
C18 C19 C20 117.8(2) . . ?
C18 C19 C24 121.8(2) . . ?
C20 C19 C24 120.4(2) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.6(3) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.3(2) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.4(2) . . ?
C23 C22 H22 119.3 . . ?
C18 C23 C27 122.2(2) . . ?
C22 C23 C18 117.0(2) . . ?
C22 C23 C27 120.7(2) . . ?
C19 C24 H24 107.5 . . ?
C25 C24 C19 113.5(2) . . ?
C25 C24 H24 107.5 . . ?
C26 C24 C19 109.9(2) . . ?
C26 C24 H24 107.5 . . ?
C26 C24 C25 110.6(3) . . ?
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 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27 107.7 . . ?
C23 C27 C28 111.2(2) . . ?
C23 C27 C29 111.4(3) . . ?
C28 C27 H27 107.7 . . ?
C28 C27 C29 111.0(3) . . ?
C29 C27 H27 107.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C1 C30 H30 111.3 . . ?
C1 C30 C31 137.3(2) . . ?
C31 C30 H30 111.3 . . ?
C32 C31 C30 115.3(2) . . ?
C36 C31 C30 129.0(2) . . ?
C36 C31 C32 115.7(2) . . ?
C31 C32 H32 118.8 . . ?
C33 C32 C31 122.4(3) . . ?
C33 C32 H32 118.8 . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.3(3) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 120.5 . . ?
C33 C34 C35 119.1(3) . . ?
C35 C34 H34 120.5 . . ?
C34 C35 H35 119.6 . . ?
C34 C35 C36 120.8(3) . . ?
C36 C35 H35 119.6 . . ?
C31 C36 H36 119.2 . . ?
C35 C36 C31 121.6(3) . . ?
C35 C36 H36 119.2 . . ?
N4 C37 N3 103.91(19) . . ?
C66 C37 N3 121.7(2) . . ?
C66 C37 N4 134.3(2) . . ?
N4 C38 C40 121.0(2) . . ?
C39 C38 N4 107.3(2) . . ?
C39 C38 C40 131.7(2) . . ?
N3 C39 C41 120.6(2) . . ?
C38 C39 N3 107.6(2) . . ?
C38 C39 C41 131.7(2) . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 N4 118.9(2) . . ?
C43 C42 C47 123.2(2) . . ?
C47 C42 N4 117.9(2) . . ?
C42 C43 C48 122.7(3) . . ?
C44 C43 C42 117.0(3) . . ?
C44 C43 C48 120.2(3) . . ?
C43 C44 H44 119.3 . . ?
C45 C44 C43 121.5(3) . . ?
C45 C44 H44 119.3 . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C46 120.2(3) . . ?
C46 C45 H45 119.9 . . ?
C45 C46 H46 119.4 . . ?
C45 C46 C47 121.1(3) . . ?
C47 C46 H46 119.4 . . ?
C42 C47 C51 121.0(2) . . ?
C46 C47 C42 117.0(2) . . ?
C46 C47 C51 121.9(2) . . ?
C43 C48 H48 107.6 . . ?
C43 C48 C49 111.0(3) . . ?
C43 C48 C50 112.2(3) . . ?
C49 C48 H48 107.6 . . ?
C50 C48 H48 107.6 . . ?
C50 C48 C49 110.5(3) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C47 C51 H51 107.6 . . ?
C47 C51 C52 113.5(2) . . ?
C47 C51 C53 110.3(2) . . ?
C52 C51 H51 107.6 . . ?
C53 C51 H51 107.6 . . ?
C53 C51 C52 110.1(2) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 N3 118.9(2) . . ?
C55 C54 C59 122.5(2) . . ?
C59 C54 N3 118.5(2) . . ?
C54 C55 C60 121.2(2) . . ?
C56 C55 C54 117.7(2) . . ?
C56 C55 C60 121.0(2) . . ?
C55 C56 H56 119.5 . . ?
C55 C56 C57 121.1(3) . . ?
C57 C56 H56 119.5 . . ?
C56 C57 H57 119.9 . . ?
C58 C57 C56 120.2(2) . . ?
C58 C57 H57 119.9 . . ?
C57 C58 H58 119.3 . . ?
C57 C58 C59 121.4(3) . . ?
C59 C58 H58 119.3 . . ?
C54 C59 C63 121.9(2) . . ?
C58 C59 C54 117.1(2) . . ?
C58 C59 C63 121.0(2) . . ?
C55 C60 H60 107.9 . . ?
C61 C60 C55 113.4(2) . . ?
C61 C60 H60 107.9 . . ?
C62 C60 C55 109.6(2) . . ?
C62 C60 H60 107.9 . . ?
C62 C60 C61 110.1(3) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C59 C63 H63 107.9 . . ?
C59 C63 C64 111.4(2) . . ?
C59 C63 C65 111.7(2) . . ?
C64 C63 H63 107.9 . . ?
C65 C63 H63 107.9 . . ?
C65 C63 C64 109.8(2) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C37 C66 H66 111.7 . . ?
C37 C66 C67 136.6(2) . . ?
C67 C66 H66 111.7 . . ?
C68 C67 C66 115.4(2) . . ?
C72 C67 C66 128.5(2) . . ?
C72 C67 C68 116.0(2) . . ?
C67 C68 H68 119.0 . . ?
C69 C68 C67 121.9(3) . . ?
C69 C68 H68 119.0 . . ?
C68 C69 H69 119.4 . . ?
C70 C69 C68 121.1(3) . . ?
C70 C69 H69 119.4 . . ?
C69 C70 H70 121.0 . . ?
C69 C70 C71 117.9(3) . . ?
C71 C70 H70 121.0 . . ?
C70 C71 H71 119.4 . . ?
C72 C71 C70 121.2(3) . . ?
C72 C71 H71 119.4 . . ?
C67 C72 H72 119.1 . . ?
C71 C72 C67 121.7(2) . . ?
C71 C72 H72 119.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C30 C31 6.5(5) . . . . ?
N1 C2 C3 N2 -0.4(3) . . . . ?
N1 C2 C3 C5 177.2(3) . . . . ?
N1 C6 C7 C8 -178.7(2) . . . . ?
N1 C6 C7 C12 1.2(4) . . . . ?
N1 C6 C11 C10 179.1(2) . . . . ?
N1 C6 C11 C15 -4.0(3) . . . . ?
N2 C1 C30 C31 -172.4(3) . . . . ?
N2 C18 C19 C20 179.3(2) . . . . ?
N2 C18 C19 C24 2.2(4) . . . . ?
N2 C18 C23 C22 -178.8(2) . . . . ?
N2 C18 C23 C27 0.9(4) . . . . ?
N3 C37 C66 C67 171.3(3) . . . . ?
N3 C54 C55 C56 179.8(2) . . . . ?
N3 C54 C55 C60 -2.6(3) . . . . ?
N3 C54 C59 C58 179.8(2) . . . . ?
N3 C54 C59 C63 -0.4(3) . . . . ?
N4 C37 C66 C67 -6.4(5) . . . . ?
N4 C38 C39 N3 0.4(3) . . . . ?
N4 C38 C39 C41 -176.7(3) . . . . ?
N4 C42 C43 C44 178.5(2) . . . . ?
N4 C42 C43 C48 -1.9(4) . . . . ?
N4 C42 C47 C46 -178.9(2) . . . . ?
N4 C42 C47 C51 4.2(3) . . . . ?
C1 N1 C2 C3 -1.9(3) . . . . ?
C1 N1 C2 C4 177.2(2) . . . . ?
C1 N1 C6 C7 -79.4(3) . . . . ?
C1 N1 C6 C11 102.3(3) . . . . ?
C1 N2 C3 C2 2.6(3) . . . . ?
C1 N2 C3 C5 -175.4(2) . . . . ?
C1 N2 C18 C19 -98.9(3) . . . . ?
C1 N2 C18 C23 80.6(3) . . . . ?
C1 C30 C31 C32 155.5(3) . . . . ?
C1 C30 C31 C36 -26.8(5) . . . . ?
C2 N1 C1 N2 3.3(3) . . . . ?
C2 N1 C1 C30 -175.7(3) . . . . ?
C2 N1 C6 C7 91.6(3) . . . . ?
C2 N1 C6 C11 -86.6(3) . . . . ?
C3 N2 C1 N1 -3.6(3) . . . . ?
C3 N2 C1 C30 175.6(2) . . . . ?
C3 N2 C18 C19 91.8(3) . . . . ?
C3 N2 C18 C23 -88.6(3) . . . . ?
C4 C2 C3 N2 -179.4(3) . . . . ?
C4 C2 C3 C5 -1.7(5) . . . . ?
C6 N1 C1 N2 175.3(2) . . . . ?
C6 N1 C1 C30 -3.7(4) . . . . ?
C6 N1 C2 C3 -174.2(2) . . . . ?
C6 N1 C2 C4 4.9(4) . . . . ?
C6 C7 C8 C9 -0.4(4) . . . . ?
C6 C7 C12 C13 -114.8(3) . . . . ?
C6 C7 C12 C14 121.7(3) . . . . ?
C6 C11 C15 C16 152.1(3) . . . . ?
C6 C11 C15 C17 -84.0(3) . . . . ?
C7 C6 C11 C10 1.0(4) . . . . ?
C7 C6 C11 C15 177.8(2) . . . . ?
C7 C8 C9 C10 0.7(5) . . . . ?
C8 C7 C12 C13 65.1(4) . . . . ?
C8 C7 C12 C14 -58.4(3) . . . . ?
C8 C9 C10 C11 -0.3(4) . . . . ?
C9 C10 C11 C6 -0.6(4) . . . . ?
C9 C10 C11 C15 -177.3(2) . . . . ?
C10 C11 C15 C16 -31.2(4) . . . . ?
C10 C11 C15 C17 92.7(3) . . . . ?
C11 C6 C7 C8 -0.5(4) . . . . ?
C11 C6 C7 C12 179.4(2) . . . . ?
C12 C7 C8 C9 179.8(3) . . . . ?
C18 N2 C1 N1 -174.2(2) . . . . ?
C18 N2 C1 C30 5.0(4) . . . . ?
C18 N2 C3 C2 173.0(2) . . . . ?
C18 N2 C3 C5 -5.0(4) . . . . ?
C18 C19 C20 C21 -0.2(4) . . . . ?
C18 C19 C24 C25 -134.8(3) . . . . ?
C18 C19 C24 C26 100.7(3) . . . . ?
C18 C23 C27 C28 127.1(3) . . . . ?
C18 C23 C27 C29 -108.5(3) . . . . ?
C19 C18 C23 C22 0.7(4) . . . . ?
C19 C18 C23 C27 -179.6(3) . . . . ?
C19 C20 C21 C22 0.3(4) . . . . ?
C20 C19 C24 C25 48.3(4) . . . . ?
C20 C19 C24 C26 -76.2(3) . . . . ?
C20 C21 C22 C23 0.2(4) . . . . ?
C21 C22 C23 C18 -0.6(4) . . . . ?
C21 C22 C23 C27 179.7(3) . . . . ?
C22 C23 C27 C28 -53.2(4) . . . . ?
C22 C23 C27 C29 71.2(3) . . . . ?
C23 C18 C19 C20 -0.2(4) . . . . ?
C23 C18 C19 C24 -177.3(2) . . . . ?
C24 C19 C20 C21 176.8(2) . . . . ?
C30 C31 C32 C33 178.3(3) . . . . ?
C30 C31 C36 C35 -177.8(3) . . . . ?
C31 C32 C33 C34 -0.6(5) . . . . ?
C32 C31 C36 C35 -0.1(4) . . . . ?
C32 C33 C34 C35 0.7(5) . . . . ?
C33 C34 C35 C36 -0.5(5) . . . . ?
C34 C35 C36 C31 0.2(5) . . . . ?
C36 C31 C32 C33 0.3(4) . . . . ?
C37 N3 C39 C38 -2.4(3) . . . . ?
C37 N3 C39 C41 175.1(2) . . . . ?
C37 N3 C54 C55 101.1(3) . . . . ?
C37 N3 C54 C59 -78.8(3) . . . . ?
C37 N4 C38 C39 1.7(3) . . . . ?
C37 N4 C38 C40 -177.3(2) . . . . ?
C37 N4 C42 C43 78.3(3) . . . . ?
C37 N4 C42 C47 -103.2(3) . . . . ?
C37 C66 C67 C68 -152.9(3) . . . . ?
C37 C66 C67 C72 29.0(5) . . . . ?
C38 N4 C37 N3 -3.0(3) . . . . ?
C38 N4 C37 C66 174.9(3) . . . . ?
C38 N4 C42 C43 -92.6(3) . . . . ?
C38 N4 C42 C47 85.8(3) . . . . ?
C39 N3 C37 N4 3.3(3) . . . . ?
C39 N3 C37 C66 -175.0(2) . . . . ?
C39 N3 C54 C55 -91.6(3) . . . . ?
C39 N3 C54 C59 88.5(3) . . . . ?
C40 C38 C39 N3 179.3(3) . . . . ?
C40 C38 C39 C41 2.1(5) . . . . ?
C42 N4 C37 N3 -174.8(2) . . . . ?
C42 N4 C37 C66 3.1(5) . . . . ?
C42 N4 C38 C39 174.1(2) . . . . ?
C42 N4 C38 C40 -4.9(4) . . . . ?
C42 C43 C44 C45 -0.4(4) . . . . ?
C42 C43 C48 C49 110.5(3) . . . . ?
C42 C43 C48 C50 -125.3(3) . . . . ?
C42 C47 C51 C52 -150.5(2) . . . . ?
C42 C47 C51 C53 85.4(3) . . . . ?
C43 C42 C47 C46 -0.5(3) . . . . ?
C43 C42 C47 C51 -177.4(2) . . . . ?
C43 C44 C45 C46 1.1(4) . . . . ?
C44 C43 C48 C49 -69.8(4) . . . . ?
C44 C43 C48 C50 54.3(4) . . . . ?
C44 C45 C46 C47 -1.5(4) . . . . ?
C45 C46 C47 C42 1.3(3) . . . . ?
C45 C46 C47 C51 178.1(2) . . . . ?
C46 C47 C51 C52 32.8(3) . . . . ?
C46 C47 C51 C53 -91.3(3) . . . . ?
C47 C42 C43 C44 0.1(4) . . . . ?
C47 C42 C43 C48 179.8(2) . . . . ?
C48 C43 C44 C45 180.0(3) . . . . ?
C54 N3 C37 N4 172.1(2) . . . . ?
C54 N3 C37 C66 -6.1(4) . . . . ?
C54 N3 C39 C38 -171.1(2) . . . . ?
C54 N3 C39 C41 6.4(4) . . . . ?
C54 C55 C56 C57 0.5(4) . . . . ?
C54 C55 C60 C61 134.0(3) . . . . ?
C54 C55 C60 C62 -102.5(3) . . . . ?
C54 C59 C63 C64 -125.8(3) . . . . ?
C54 C59 C63 C65 111.0(3) . . . . ?
C55 C54 C59 C58 -0.1(3) . . . . ?
C55 C54 C59 C63 179.7(2) . . . . ?
C55 C56 C57 C58 -0.3(4) . . . . ?
C56 C55 C60 C61 -48.5(3) . . . . ?
C56 C55 C60 C62 75.0(3) . . . . ?
C56 C57 C58 C59 -0.1(4) . . . . ?
C57 C58 C59 C54 0.3(4) . . . . ?
C57 C58 C59 C63 -179.5(2) . . . . ?
C58 C59 C63 C64 54.0(3) . . . . ?
C58 C59 C63 C65 -69.3(3) . . . . ?
C59 C54 C55 C56 -0.3(4) . . . . ?
C59 C54 C55 C60 177.4(2) . . . . ?
C60 C55 C56 C57 -177.2(2) . . . . ?
C66 C67 C68 C69 179.9(3) . . . . ?
C66 C67 C72 C71 179.3(3) . . . . ?
C67 C68 C69 C70 1.1(5) . . . . ?
C68 C67 C72 C71 1.2(4) . . . . ?
C68 C69 C70 C71 0.2(5) . . . . ?
C69 C70 C71 C72 -0.7(5) . . . . ?
C70 C71 C72 C67 0.0(4) . . . . ?
C72 C67 C68 C69 -1.7(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 214.6 47.8 ?
2 0.500 0.500 0.000 218.6 45.6 ?

_olex2_date_sample_data_collection 2018-10-30
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.330
_oxdiff_exptl_absorpt_empirical_full_min 0.727
####################################################################### 
# 
# 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_compound2
_database_code_depnum_ccdc_archive 'CCDC 1940137'
loop_
_audit_author_name
_audit_author_address
'Hans Georg Stammler'
;University of Bielefeld
Germany
;
_audit_update_record             
;
2019-07-12 deposited with the CCDC.	2019-11-10 downloaded from the CCDC.
;



_audit_creation_date             2018-11-15
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H45 As Cl2 N2, 0.5(C6 H6)'
_chemical_formula_sum            'C39 H48 As Cl2 N2'
_chemical_formula_weight         690.61
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C39 H48 As Cl2 N2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   22.4516(5)
_cell_length_b                   9.0396(2)
_cell_length_c                   17.9260(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.448(2)
_cell_angle_gamma                90
_cell_volume                     3506.70(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11609
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      30.4010
_cell_measurement_theta_min      2.2910
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.151
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.636
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1452
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 4 -5 0.0514
-2 -4 5 0.0514
1 0 0 0.0962
-1 0 0 0.0962
0 0 1 0.0950
1 -1 -1 0.1180
-1 1 1 0.1180
-4 -4 -5 0.1275
4 4 5 0.1275
1 0 -1 0.1092
-2 0 5 0.0968
2 0 -5 0.0968

_exptl_crystal_size_max          0.262
_exptl_crystal_size_mid          0.192
_exptl_crystal_size_min          0.103
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.9981 3.9728 -4.9367 0.1210 0.3020 0.1720
-1.9981 -3.9728 4.9367 -0.1210 -0.3020 -0.1720
0.9995 0.0000 0.0001 0.0290 -0.0139 0.0062
-0.9995 -0.0000 -0.0001 -0.0290 0.0139 -0.0062
-0.0010 0.0021 0.9951 -0.0085 -0.0337 0.0215
1.0018 -0.9978 -1.0047 0.0324 -0.0205 -0.0820
-1.0018 0.9978 1.0047 -0.0324 0.0205 0.0820
-3.9874 -3.9935 -5.0144 -0.0940 0.0628 -0.3990
3.9874 3.9935 5.0144 0.0940 -0.0628 0.3990
1.0004 -0.0020 -0.9950 0.0375 0.0198 -0.0152
-2.0037 0.0102 4.9754 -0.1005 -0.1407 0.0949
2.0037 -0.0102 -4.9754 0.1005 0.1407 -0.0949

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            51545
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.258
_diffrn_reflns_theta_min         1.882
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0951
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -13.00  97.00   1.00    7.26    --   24.78  19.00-180.00  110
  2  ω    -44.00  43.00   1.00    7.26    --   24.78 -57.00   0.00   87
  3  ω      6.00  93.00   1.00    7.26    --   24.78  57.00-120.00   87
  4  ω    -44.00  53.00   1.00    7.26    --   24.78 -77.00-180.00   97
  5  ω     -4.00  94.00   1.00    7.26    --   24.78  77.00 120.00   98
  6  ω    -20.00  65.00   1.00    7.26    --   24.78 -99.00 -60.00   85
  7  ω     -4.00  26.00   1.00    7.26    --   24.78  77.00 -60.00   30
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0290165000
_diffrn_orient_matrix_UB_12      0.0052780000
_diffrn_orient_matrix_UB_13      -0.0085285000
_diffrn_orient_matrix_UB_21      -0.0139200000
_diffrn_orient_matrix_UB_22      0.0408154000
_diffrn_orient_matrix_UB_23      -0.0339640000
_diffrn_orient_matrix_UB_31      0.0062112000
_diffrn_orient_matrix_UB_32      0.0667995000
_diffrn_orient_matrix_UB_33      0.0214284000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8523
_reflns_number_total             11539
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.01
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.887
_refine_diff_density_min         -0.806
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         11539
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0440
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0262P)²+2.8226P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0934
_refine_special_details          
'Disorder of C(12), C(13), and C(14) over two sites (58:42).'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C13-C12 \\sim C13B-C12B \\sim C14B-C12 \\sim C14-C12B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C12B) = Uanis(C12)
4. Others
 Sof(C12B)=Sof(H12B)=Sof(C13B)=Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(C14B)=
 Sof(H14A)=Sof(H14B)=Sof(H14C)=1-FVAR(1)
 Sof(C12)=Sof(H12)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C14)=Sof(H14D)=
 Sof(H14E)=Sof(H14F)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C12(H12), C12B(H12B), C15(H15), C24(H24), C27(H27)
5.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C32(H32), C33(H33),
 C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39)
5.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C13B(H13D,H13E,H13F),
 C14(H14D,H14E,H14F), C14B(H14A,H14B,H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,
 H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
As1 As 0.66833(2) 0.66155(2) 0.13829(2) 0.01905(5) Uani 1 1 d . . . . .
Cl1 Cl 0.66986(3) 0.67634(7) 0.01297(3) 0.03429(13) Uani 1 1 d . . . . .
Cl2 Cl 0.71686(3) 0.87956(6) 0.16862(4) 0.03680(14) Uani 1 1 d . . . . .
N1 N 0.67236(6) 0.35171(16) 0.23180(8) 0.0130(3) Uani 1 1 d . . . . .
N2 N 0.77247(6) 0.33531(16) 0.27923(8) 0.0123(3) Uani 1 1 d . . . . .
C1 C 0.72723(8) 0.41585(19) 0.22789(9) 0.0115(3) Uani 1 1 d . . . . .
C2 C 0.68383(8) 0.2353(2) 0.28610(10) 0.0162(3) Uani 1 1 d . . . . .
C3 C 0.74496(8) 0.2264(2) 0.31629(10) 0.0152(3) Uani 1 1 d . . . . .
C4 C 0.63275(9) 0.1429(2) 0.29903(13) 0.0259(4) Uani 1 1 d . . . . .
H4A H 0.601194 0.205742 0.308807 0.039 Uiso 1 1 calc GR . . . .
H4B H 0.648442 0.079325 0.342753 0.039 Uiso 1 1 calc GR . . . .
H4C H 0.615623 0.083900 0.253875 0.039 Uiso 1 1 calc GR . . . .
C5 C 0.78111(9) 0.1301(2) 0.37968(11) 0.0223(4) Uani 1 1 d . . . . .
H5A H 0.805712 0.062419 0.359243 0.033 Uiso 1 1 calc GR . . . .
H5B H 0.753307 0.075517 0.401778 0.033 Uiso 1 1 calc GR . . . .
H5C H 0.807610 0.190286 0.418911 0.033 Uiso 1 1 calc GR . . . .
C6 C 0.61135(8) 0.3911(2) 0.18712(10) 0.0144(3) Uani 1 1 d . . . . .
C7 C 0.57752(8) 0.4944(2) 0.21776(11) 0.0193(4) Uani 1 1 d . . . . .
C8 C 0.51804(9) 0.5270(2) 0.17356(11) 0.0237(4) Uani 1 1 d . . . . .
H8 H 0.494470 0.595304 0.192069 0.028 Uiso 1 1 calc R . . . .
C9 C 0.49330(9) 0.4605(3) 0.10314(12) 0.0270(5) Uani 1 1 d . . . . .
H9 H 0.453667 0.485514 0.074316 0.032 Uiso 1 1 calc R . . . .
C10 C 0.52699(9) 0.3568(2) 0.07488(11) 0.0247(4) Uani 1 1 d . . . . .
H10 H 0.509537 0.312333 0.027290 0.030 Uiso 1 1 calc R . . . .
C11 C 0.58663(8) 0.3177(2) 0.11648(10) 0.0180(4) Uani 1 1 d . . . . .
C12 C 0.6001(7) 0.5631(18) 0.3006(8) 0.0260(14) Uani 0.582(11) 1 d D . P A 1
H12 H 0.640301 0.518810 0.325512 0.031 Uiso 0.582(11) 1 calc R . P A 1
C12B C 0.6078(10) 0.579(3) 0.2879(11) 0.0260(14) Uani 0.418(11) 1 d D . P A 2
H12B H 0.652435 0.580417 0.293850 0.031 Uiso 0.418(11) 1 calc R . P A 2
C13 C 0.5562(3) 0.5257(6) 0.3511(2) 0.0350(13) Uani 0.582(11) 1 d D . P A 1
H13A H 0.517332 0.574482 0.330669 0.053 Uiso 0.582(11) 1 calc GR . P A 1
H13B H 0.574256 0.558621 0.403153 0.053 Uiso 0.582(11) 1 calc GR . P A 1
H13C H 0.549864 0.420663 0.350958 0.053 Uiso 0.582(11) 1 calc GR . P A 1
C13B C 0.5955(5) 0.5053(8) 0.3578(4) 0.040(2) Uani 0.418(11) 1 d D . P A 2
H13D H 0.551690 0.497286 0.350876 0.061 Uiso 0.418(11) 1 calc GR . P A 2
H13E H 0.613289 0.563529 0.403084 0.061 Uiso 0.418(11) 1 calc GR . P A 2
H13F H 0.613590 0.408416 0.364074 0.061 Uiso 0.418(11) 1 calc GR . P A 2
C14 C 0.6095(3) 0.7279(9) 0.2983(4) 0.0363(15) Uani 0.582(11) 1 d D . P A 1
H14D H 0.641525 0.748588 0.273344 0.054 Uiso 0.582(11) 1 calc GR . P A 1
H14E H 0.621345 0.766043 0.350140 0.054 Uiso 0.582(11) 1 calc GR . P A 1
H14F H 0.571788 0.774099 0.269950 0.054 Uiso 0.582(11) 1 calc GR . P A 1
C14B C 0.5838(5) 0.7414(10) 0.2857(6) 0.0331(19) Uani 0.418(11) 1 d D . P A 2
H14A H 0.589665 0.790509 0.240711 0.050 Uiso 0.418(11) 1 calc GR . P A 2
H14B H 0.606329 0.792756 0.331370 0.050 Uiso 0.418(11) 1 calc GR . P A 2
H14C H 0.540615 0.740766 0.283614 0.050 Uiso 0.418(11) 1 calc GR . P A 2
C15 C 0.62183(9) 0.1985(2) 0.08613(11) 0.0222(4) Uani 1 1 d . . . . .
H15 H 0.658351 0.172436 0.127844 0.027 Uiso 1 1 calc R . . . .
C16 C 0.58284(11) 0.0591(3) 0.06386(14) 0.0350(5) Uani 1 1 d . . . . .
H16A H 0.569674 0.024745 0.107591 0.053 Uiso 1 1 calc GR . . . .
H16B H 0.607022 -0.016300 0.048033 0.053 Uiso 1 1 calc GR . . . .
H16C H 0.547288 0.081049 0.021947 0.053 Uiso 1 1 calc GR . . . .
C17 C 0.64403(11) 0.2542(3) 0.01767(14) 0.0360(5) Uani 1 1 d . . . . .
H17A H 0.608982 0.276521 -0.024860 0.054 Uiso 1 1 calc GR . . . .
H17B H 0.668626 0.179157 0.002305 0.054 Uiso 1 1 calc GR . . . .
H17C H 0.668441 0.341847 0.032531 0.054 Uiso 1 1 calc GR . . . .
C18 C 0.83505(8) 0.38493(19) 0.31315(10) 0.0128(3) Uani 1 1 d . . . . .
C19 C 0.88292(8) 0.3345(2) 0.28253(10) 0.0141(3) Uani 1 1 d . . . . .
C20 C 0.94249(8) 0.3833(2) 0.31900(11) 0.0186(4) Uani 1 1 d . . . . .
H20 H 0.975294 0.352554 0.300233 0.022 Uiso 1 1 calc R . . . .
C21 C 0.95387(9) 0.4764(2) 0.38248(11) 0.0210(4) Uani 1 1 d . . . . .
H21 H 0.994013 0.507698 0.405582 0.025 Uiso 1 1 calc R . . . .
C22 C 0.90616(9) 0.5232(2) 0.41174(11) 0.0195(4) Uani 1 1 d . . . . .
H22 H 0.914565 0.585458 0.454585 0.023 Uiso 1 1 calc R . . . .
C23 C 0.84539(8) 0.4785(2) 0.37799(10) 0.0155(3) Uani 1 1 d . . . . .
C24 C 0.87073(8) 0.2331(2) 0.21215(10) 0.0177(4) Uani 1 1 d . . . . .
H24 H 0.832467 0.266904 0.175621 0.021 Uiso 1 1 calc R . . . .
C25 C 0.86111(12) 0.0724(2) 0.23167(12) 0.0311(5) Uani 1 1 d . . . . .
H25A H 0.897236 0.037057 0.269189 0.047 Uiso 1 1 calc GR . . . .
H25B H 0.854026 0.013416 0.185601 0.047 Uiso 1 1 calc GR . . . .
H25C H 0.826012 0.065426 0.252521 0.047 Uiso 1 1 calc GR . . . .
C26 C 0.92191(10) 0.2400(3) 0.17024(12) 0.0282(5) Uani 1 1 d . . . . .
H26A H 0.930989 0.341453 0.161880 0.042 Uiso 1 1 calc GR . . . .
H26B H 0.908409 0.190244 0.121319 0.042 Uiso 1 1 calc GR . . . .
H26C H 0.958398 0.192555 0.201279 0.042 Uiso 1 1 calc GR . . . .
C27 C 0.79350(9) 0.5354(2) 0.41054(10) 0.0201(4) Uani 1 1 d . . . . .
H27 H 0.755525 0.483056 0.384107 0.024 Uiso 1 1 calc R . . . .
C28 C 0.80611(11) 0.5053(3) 0.49778(12) 0.0308(5) Uani 1 1 d . . . . .
H28A H 0.812019 0.401095 0.507272 0.046 Uiso 1 1 calc GR . . . .
H28B H 0.771559 0.538409 0.515399 0.046 Uiso 1 1 calc GR . . . .
H28C H 0.842624 0.557544 0.525149 0.046 Uiso 1 1 calc GR . . . .
C29 C 0.78266(10) 0.7011(2) 0.39445(12) 0.0269(4) Uani 1 1 d . . . . .
H29A H 0.820375 0.754100 0.415965 0.040 Uiso 1 1 calc GR . . . .
H29B H 0.751340 0.735528 0.417728 0.040 Uiso 1 1 calc GR . . . .
H29C H 0.769453 0.717416 0.339590 0.040 Uiso 1 1 calc GR . . . .
C30 C 0.73533(8) 0.5361(2) 0.18169(10) 0.0138(3) Uani 1 1 d . . . . .
C31 C 0.79525(8) 0.5716(2) 0.16410(10) 0.0145(3) Uani 1 1 d . . . . .
C32 C 0.80560(9) 0.5198(2) 0.09506(10) 0.0188(4) Uani 1 1 d . . . . .
H32 H 0.776678 0.457779 0.063179 0.023 Uiso 1 1 calc R . . . .
C33 C 0.85848(9) 0.5596(2) 0.07336(12) 0.0251(4) Uani 1 1 d . . . . .
H33 H 0.864439 0.524646 0.027095 0.030 Uiso 1 1 calc R . . . .
C34 C 0.90212(9) 0.6508(2) 0.12012(12) 0.0248(4) Uani 1 1 d . . . . .
H34 H 0.937517 0.676940 0.105626 0.030 Uiso 1 1 calc R . . . .
C35 C 0.89284(9) 0.7031(2) 0.18892(12) 0.0220(4) Uani 1 1 d . . . . .
H35 H 0.922393 0.763407 0.221034 0.026 Uiso 1 1 calc R . . . .
C36 C 0.83938(8) 0.6656(2) 0.21001(11) 0.0170(3) Uani 1 1 d . . . . .
H36 H 0.832994 0.703899 0.255424 0.020 Uiso 1 1 calc R . . . .
C37 C 0.98873(10) 0.1480(2) 0.51070(12) 0.0249(4) Uani 1 1 d . . . . .
H37 H 0.981082 0.247423 0.517875 0.030 Uiso 1 1 calc R . . . .
C38 C 0.95462(9) 0.0744(2) 0.44582(11) 0.0244(4) Uani 1 1 d . . . . .
H38 H 0.924091 0.124506 0.409280 0.029 Uiso 1 1 calc R . . . .
C39 C 0.96567(10) -0.0737(2) 0.43492(11) 0.0258(4) Uani 1 1 d . . . . .
H39 H 0.942552 -0.122997 0.391239 0.031 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
As1 Cl1 2.2598(5) . ?
As1 Cl2 2.2474(6) . ?
As1 C30 1.8789(17) . ?
N1 C1 1.380(2) . ?
N1 C2 1.409(2) . ?
N1 C6 1.435(2) . ?
N2 C1 1.382(2) . ?
N2 C3 1.418(2) . ?
N2 C18 1.446(2) . ?
C1 C30 1.407(2) . ?
C2 C3 1.337(2) . ?
C2 C4 1.486(3) . ?
C3 C5 1.489(2) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.404(3) . ?
C6 C11 1.406(3) . ?
C7 C8 1.391(3) . ?
C7 C12 1.564(16) . ?
C7 C12B 1.47(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.374(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.383(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.394(3) . ?
C11 C15 1.520(3) . ?
C12 H12 0.9800 . ?
C12 C13 1.542(8) . ?
C12 C14 1.507(18) . ?
C12B H12B 0.9800 . ?
C12B C13B 1.507(12) . ?
C12B C14B 1.56(3) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13B H13D 0.9600 . ?
C13B H13E 0.9600 . ?
C13B H13F 0.9600 . ?
C14 H14D 0.9600 . ?
C14 H14E 0.9600 . ?
C14 H14F 0.9600 . ?
C14B H14A 0.9600 . ?
C14B H14B 0.9600 . ?
C14B H14C 0.9600 . ?
C15 H15 0.9800 . ?
C15 C16 1.526(3) . ?
C15 C17 1.528(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.407(2) . ?
C18 C23 1.406(2) . ?
C19 C20 1.395(2) . ?
C19 C24 1.524(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.383(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.379(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.397(2) . ?
C23 C27 1.525(2) . ?
C24 H24 0.9800 . ?
C24 C25 1.523(3) . ?
C24 C26 1.533(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27 0.9800 . ?
C27 C28 1.538(3) . ?
C27 C29 1.532(3) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.496(2) . ?
C31 C32 1.399(2) . ?
C31 C36 1.395(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.392(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.380(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.388(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.393(2) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C37 C38 1.381(3) . ?
C37 C39 1.385(3) 3_756 ?
C38 H38 0.9300 . ?
C38 C39 1.384(3) . ?
C39 H39 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 As1 Cl1 93.09(2) . . ?
C30 As1 Cl1 103.00(5) . . ?
C30 As1 Cl2 98.40(6) . . ?
C1 N1 C2 110.32(14) . . ?
C1 N1 C6 126.83(14) . . ?
C2 N1 C6 122.83(14) . . ?
C1 N2 C3 110.06(14) . . ?
C1 N2 C18 125.18(14) . . ?
C3 N2 C18 120.94(14) . . ?
N1 C1 N2 104.63(14) . . ?
N1 C1 C30 127.69(15) . . ?
N2 C1 C30 127.68(15) . . ?
N1 C2 C4 121.38(16) . . ?
C3 C2 N1 107.68(15) . . ?
C3 C2 C4 130.87(17) . . ?
N2 C3 C5 123.14(15) . . ?
C2 C3 N2 107.25(15) . . ?
C2 C3 C5 129.53(16) . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 118.80(16) . . ?
C7 C6 C11 122.75(16) . . ?
C11 C6 N1 118.33(16) . . ?
C6 C7 C12 124.3(6) . . ?
C6 C7 C12B 120.3(9) . . ?
C8 C7 C6 117.10(17) . . ?
C8 C7 C12 118.4(6) . . ?
C8 C7 C12B 122.0(9) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.48(19) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.41(18) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.14(19) . . ?
C11 C10 H10 119.4 . . ?
C6 C11 C15 122.59(16) . . ?
C10 C11 C6 117.06(17) . . ?
C10 C11 C15 120.34(17) . . ?
C7 C12 H12 107.3 . . ?
C13 C12 C7 112.0(10) . . ?
C13 C12 H12 107.3 . . ?
C14 C12 C7 112.3(8) . . ?
C14 C12 H12 107.3 . . ?
C14 C12 C13 110.4(10) . . ?
C7 C12B H12B 109.0 . . ?
C7 C12B C13B 109.6(14) . . ?
C7 C12B C14B 112.8(15) . . ?
C13B C12B H12B 109.0 . . ?
C13B C12B C14B 107.3(12) . . ?
C14B C12B H12B 109.0 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12B C13B H13D 109.5 . . ?
C12B C13B H13E 109.5 . . ?
C12B C13B H13F 109.5 . . ?
H13D C13B H13E 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C12 C14 H14D 109.5 . . ?
C12 C14 H14E 109.5 . . ?
C12 C14 H14F 109.5 . . ?
H14D C14 H14E 109.5 . . ?
H14D C14 H14F 109.5 . . ?
H14E C14 H14F 109.5 . . ?
C12B C14B H14A 109.5 . . ?
C12B C14B H14B 109.5 . . ?
C12B C14B H14C 109.5 . . ?
H14A C14B H14B 109.5 . . ?
H14A C14B H14C 109.5 . . ?
H14B C14B H14C 109.5 . . ?
C11 C15 H15 107.8 . . ?
C11 C15 C16 111.26(17) . . ?
C11 C15 C17 111.45(17) . . ?
C16 C15 H15 107.8 . . ?
C16 C15 C17 110.44(18) . . ?
C17 C15 H15 107.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N2 119.56(15) . . ?
C23 C18 N2 117.53(15) . . ?
C23 C18 C19 122.87(16) . . ?
C18 C19 C24 122.05(15) . . ?
C20 C19 C18 116.84(16) . . ?
C20 C19 C24 121.11(16) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.47(17) . . ?
C21 C20 H20 119.3 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.51(17) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C23 120.97(17) . . ?
C23 C22 H22 119.5 . . ?
C18 C23 C27 123.02(16) . . ?
C22 C23 C18 117.34(16) . . ?
C22 C23 C27 119.62(16) . . ?
C19 C24 H24 107.3 . . ?
C19 C24 C26 112.88(16) . . ?
C25 C24 C19 112.87(15) . . ?
C25 C24 H24 107.3 . . ?
C25 C24 C26 108.78(17) . . ?
C26 C24 H24 107.3 . . ?
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 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27 107.9 . . ?
C23 C27 C28 112.15(16) . . ?
C23 C27 C29 110.94(16) . . ?
C28 C27 H27 107.9 . . ?
C29 C27 H27 107.9 . . ?
C29 C27 C28 109.97(17) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C1 C30 As1 119.68(12) . . ?
C1 C30 C31 123.65(15) . . ?
C31 C30 As1 116.67(12) . . ?
C32 C31 C30 119.02(16) . . ?
C36 C31 C30 122.91(16) . . ?
C36 C31 C32 117.81(16) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 C31 121.04(18) . . ?
C33 C32 H32 119.5 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.35(18) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.55(17) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.17(19) . . ?
C36 C35 H35 119.9 . . ?
C31 C36 H36 119.5 . . ?
C35 C36 C31 121.05(17) . . ?
C35 C36 H36 119.5 . . ?
C38 C37 H37 120.0 . . ?
C38 C37 C39 119.9(2) . 3_756 ?
C39 C37 H37 120.0 3_756 . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.32(19) . . ?
C39 C38 H38 119.8 . . ?
C37 C39 H39 120.1 3_756 . ?
C38 C39 C37 119.77(19) . 3_756 ?
C38 C39 H39 120.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
As1 C30 C31 C32 -84.22(19) . . . . ?
As1 C30 C31 C36 89.78(19) . . . . ?
Cl1 As1 C30 C1 -131.22(13) . . . . ?
Cl1 As1 C30 C31 48.60(14) . . . . ?
Cl2 As1 C30 C1 133.62(13) . . . . ?
Cl2 As1 C30 C31 -46.56(13) . . . . ?
N1 C1 C30 As1 17.7(2) . . . . ?
N1 C1 C30 C31 -162.14(17) . . . . ?
N1 C2 C3 N2 -1.6(2) . . . . ?
N1 C2 C3 C5 175.24(19) . . . . ?
N1 C6 C7 C8 -178.49(16) . . . . ?
N1 C6 C7 C12 -4.2(6) . . . . ?
N1 C6 C7 C12B 10.2(7) . . . . ?
N1 C6 C11 C10 179.13(16) . . . . ?
N1 C6 C11 C15 0.3(3) . . . . ?
N2 C1 C30 As1 -162.61(14) . . . . ?
N2 C1 C30 C31 17.6(3) . . . . ?
N2 C18 C19 C20 -178.39(15) . . . . ?
N2 C18 C19 C24 2.5(2) . . . . ?
N2 C18 C23 C22 178.46(15) . . . . ?
N2 C18 C23 C27 -3.5(3) . . . . ?
C1 N1 C2 C3 0.2(2) . . . . ?
C1 N1 C2 C4 -177.14(17) . . . . ?
C1 N1 C6 C7 -92.9(2) . . . . ?
C1 N1 C6 C11 90.9(2) . . . . ?
C1 N2 C3 C2 2.4(2) . . . . ?
C1 N2 C3 C5 -174.63(17) . . . . ?
C1 N2 C18 C19 -100.5(2) . . . . ?
C1 N2 C18 C23 81.9(2) . . . . ?
C1 C30 C31 C32 95.6(2) . . . . ?
C1 C30 C31 C36 -90.4(2) . . . . ?
C2 N1 C1 N2 1.23(18) . . . . ?
C2 N1 C1 C30 -178.99(17) . . . . ?
C2 N1 C6 C7 88.7(2) . . . . ?
C2 N1 C6 C11 -87.5(2) . . . . ?
C3 N2 C1 N1 -2.22(18) . . . . ?
C3 N2 C1 C30 178.01(17) . . . . ?
C3 N2 C18 C19 103.76(19) . . . . ?
C3 N2 C18 C23 -73.9(2) . . . . ?
C4 C2 C3 N2 175.5(2) . . . . ?
C4 C2 C3 C5 -7.7(4) . . . . ?
C6 N1 C1 N2 -177.39(16) . . . . ?
C6 N1 C1 C30 2.4(3) . . . . ?
C6 N1 C2 C3 178.93(16) . . . . ?
C6 N1 C2 C4 1.5(3) . . . . ?
C6 C7 C8 C9 0.3(3) . . . . ?
C6 C7 C12 C13 -118.8(8) . . . . ?
C6 C7 C12 C14 116.2(8) . . . . ?
C6 C7 C12B C13B -97.1(12) . . . . ?
C6 C7 C12B C14B 143.3(8) . . . . ?
C6 C11 C15 C16 128.73(19) . . . . ?
C6 C11 C15 C17 -107.5(2) . . . . ?
C7 C6 C11 C10 3.1(3) . . . . ?
C7 C6 C11 C15 -175.76(18) . . . . ?
C7 C8 C9 C10 1.1(3) . . . . ?
C8 C7 C12 C13 55.4(11) . . . . ?
C8 C7 C12 C14 -69.5(9) . . . . ?
C8 C7 C12B C13B 92.0(15) . . . . ?
C8 C7 C12B C14B -27.6(12) . . . . ?
C8 C9 C10 C11 -0.4(3) . . . . ?
C9 C10 C11 C6 -1.6(3) . . . . ?
C9 C10 C11 C15 177.26(19) . . . . ?
C10 C11 C15 C16 -50.1(2) . . . . ?
C10 C11 C15 C17 73.7(2) . . . . ?
C11 C6 C7 C8 -2.4(3) . . . . ?
C11 C6 C7 C12 171.9(5) . . . . ?
C11 C6 C7 C12B -173.8(7) . . . . ?
C12 C7 C8 C9 -174.3(5) . . . . ?
C12B C7 C8 C9 171.5(7) . . . . ?
C18 N2 C1 N1 -160.21(15) . . . . ?
C18 N2 C1 C30 20.0(3) . . . . ?
C18 N2 C3 C2 161.53(16) . . . . ?
C18 N2 C3 C5 -15.6(3) . . . . ?
C18 C19 C20 C21 0.3(3) . . . . ?
C18 C19 C24 C25 -78.5(2) . . . . ?
C18 C19 C24 C26 157.69(17) . . . . ?
C18 C23 C27 C28 127.63(19) . . . . ?
C18 C23 C27 C29 -109.0(2) . . . . ?
C19 C18 C23 C22 0.9(3) . . . . ?
C19 C18 C23 C27 178.96(17) . . . . ?
C19 C20 C21 C22 0.3(3) . . . . ?
C20 C19 C24 C25 102.5(2) . . . . ?
C20 C19 C24 C26 -21.4(2) . . . . ?
C20 C21 C22 C23 -0.3(3) . . . . ?
C21 C22 C23 C18 -0.3(3) . . . . ?
C21 C22 C23 C27 -178.44(17) . . . . ?
C22 C23 C27 C28 -54.3(2) . . . . ?
C22 C23 C27 C29 69.1(2) . . . . ?
C23 C18 C19 C20 -0.9(3) . . . . ?
C23 C18 C19 C24 -179.99(16) . . . . ?
C24 C19 C20 C21 179.40(17) . . . . ?
C30 C31 C32 C33 174.93(18) . . . . ?
C30 C31 C36 C35 -175.92(17) . . . . ?
C31 C32 C33 C34 0.4(3) . . . . ?
C32 C31 C36 C35 -1.9(3) . . . . ?
C32 C33 C34 C35 -0.3(3) . . . . ?
C33 C34 C35 C36 -1.0(3) . . . . ?
C34 C35 C36 C31 2.1(3) . . . . ?
C36 C31 C32 C33 0.6(3) . . . . ?
C37 C38 C39 C37 -0.2(3) . . . 3_756 ?
C39 C37 C38 C39 0.2(3) 3_756 . . . ?

_olex2_date_sample_data_collection 2018-11-15
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.114
_oxdiff_exptl_absorpt_empirical_full_min 0.853
####################################################################### 
# 
# 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_compound4
_database_code_depnum_ccdc_archive 'CCDC 1940139'
loop_
_audit_author_name
_audit_author_address
'Hans Georg Stammler'
;University of Bielefeld
Germany
;
_audit_update_record             
;
2019-07-12 deposited with the CCDC.	2019-11-10 downloaded from the CCDC.
;



_audit_creation_date             2019-06-25
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H45 As Fe N2 O4, 0.5[C4H8O]'
_chemical_formula_sum            'C42 H49 As Fe N2 O4.50'
_chemical_formula_weight         784.60
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C37 H45 As Fe N2 O4'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   18.4632(3)
_cell_length_b                   10.6939(2)
_cell_length_c                   40.9108(8)
_cell_angle_alpha                90
_cell_angle_beta                 101.6009(18)
_cell_angle_gamma                90
_cell_volume                     7912.6(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    18676
_cell_measurement_temperature    100.01(11)
_cell_measurement_theta_max      31.0060
_cell_measurement_theta_min      1.9650
_shelx_estimated_absorpt_T_max   0.960
_shelx_estimated_absorpt_T_min   0.603
_exptl_absorpt_coefficient_mu    1.255
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.652
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.56a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3280
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0499
0 0 1 0.0499
0 1 0 0.2245
0 -1 0 0.2245
-5 0 2 0.0164
5 0 -2 0.0164

_exptl_crystal_size_max          0.449
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.033
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
0.0000 -0.0000 -1.0000 0.0034 -0.0065 0.0161
-0.0000 0.0000 1.0000 -0.0034 0.0065 -0.0161
-0.0000 1.0000 -0.0001 -0.0294 0.0528 0.0274
0.0000 -1.0000 0.0001 0.0294 -0.0528 -0.0274
-5.0000 -0.0000 1.9998 0.1689 0.0911 0.0060
5.0000 0.0000 -1.9998 -0.1689 -0.0911 -0.0060

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -61
_diffrn_reflns_number            92870
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.203
_diffrn_reflns_theta_min         1.971
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0951
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -43.00  47.00   1.00   27.50    --   26.03 -57.00-150.00   90
  2  ω      6.00  95.00   1.00   27.50    --   26.03  57.00 -90.00   89
  3  ω     -4.00  42.00   1.00   27.50    --   26.03  77.00-180.00   46
  4  ω     -4.00  42.00   1.00   27.50    --   26.03  77.00  60.00   46
  5  ω    -43.00  47.00   1.00   27.50    --   26.03 -57.00 120.00   90
  6  ω      1.00  98.00   1.00   27.50    --   26.03  38.00 120.00   97
  7  ω      1.00  98.00   1.00   27.50    --   26.03  38.00-150.00   97
  8  ω    -43.00  47.00   1.00   27.50    --   26.03 -57.00  30.00   90
  9  ω    -15.00  68.00   1.00   27.50    --   26.03 -99.00 -30.00   83
 10  ω    -15.00  68.00   1.00   27.50    --   26.03 -99.00-180.00   83
 11  ω      6.00  95.00   1.00   27.50    --   26.03  57.00   0.00   89
 12  ω    -15.00  16.00   1.00   27.50    --   26.03 -99.00   0.00   31
 13  ω     -4.00  42.00   1.00   27.50    --   26.03  77.00 -60.00   46
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0351179000
_diffrn_orient_matrix_UB_12      -0.0294369000
_diffrn_orient_matrix_UB_13      -0.0033505000
_diffrn_orient_matrix_UB_21      -0.0156178000
_diffrn_orient_matrix_UB_22      0.0528100000
_diffrn_orient_matrix_UB_23      0.0065290000
_diffrn_orient_matrix_UB_31      -0.0076476000
_diffrn_orient_matrix_UB_32      0.0274269000
_diffrn_orient_matrix_UB_33      -0.0160994000
_diffrn_oxdiff_digest_frames     
;
01375045839c893cff2ca02ca67bec34f4010199dfc
;
_diffrn_oxdiff_digest_hkl        
;
014ede366c69b207706c4bb92d7a26f507f82b
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9708
_reflns_number_total             13251
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.01
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.56a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.56a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.56a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.891
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         13251
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0464
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0491P)²+11.6440P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1192
_refine_special_details          
;
A solvent mask was calculated and 156 electrons were found in a volume of 772Å^3 in 1 void. 
This is consistent with the presence of 
0.5[C4H8O] per formula unit which account for 160.0 electrons.
Disorder over two sites of one i-propyl group (61:39).
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C13B) = Uanis(C13)
3. Others
 Sof(C13B)=Sof(H13B)=Sof(C14B)=Sof(H14D)=Sof(H14E)=Sof(H14F)=Sof(C15B)=
 Sof(H15D)=Sof(H15E)=Sof(H15F)=1-FVAR(1)
 Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C15)=Sof(H15A)=
 Sof(H15B)=Sof(H15C)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C10(H10), C22(H22), C25(H25), C13(H13), C13B(H13B)
4.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C18(H18), C19(H19), C20(H20), C32(H32), C33(H33),
 C34(H34), C35(H35), C36(H36)
4.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,
 H29B,H29C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C14B(H14D,H14E,H14F),
 C15B(H15D,H15E,H15F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
As1 As 0.55718(2) 0.77814(2) 0.34439(2) 0.02995(7) Uani 1 1 d . . . . .
Fe1 Fe 0.67977(2) 0.69993(3) 0.35151(2) 0.02900(8) Uani 1 1 d . . . . .
O1 O 0.67204(12) 0.8322(3) 0.28797(6) 0.0901(10) Uani 1 1 d . . . . .
O2 O 0.63710(12) 0.4346(2) 0.34535(6) 0.0577(5) Uani 1 1 d . . . . .
O3 O 0.83626(9) 0.6368(2) 0.35867(4) 0.0459(5) Uani 1 1 d . . . . .
O4 O 0.70744(11) 0.8252(2) 0.41648(5) 0.0573(5) Uani 1 1 d . . . . .
N1 N 0.37678(8) 0.77758(15) 0.33702(4) 0.0208(3) Uani 1 1 d . . . . .
N2 N 0.38401(9) 0.75515(16) 0.39029(4) 0.0213(3) Uani 1 1 d . . . . .
C1 C 0.42370(10) 0.74300(17) 0.36573(4) 0.0190(3) Uani 1 1 d . . . . .
C2 C 0.30806(10) 0.8092(2) 0.34374(5) 0.0247(4) Uani 1 1 d . . . . .
C3 C 0.31273(10) 0.79793(19) 0.37692(5) 0.0245(4) Uani 1 1 d . . . . .
C4 C 0.39307(10) 0.78714(18) 0.30379(4) 0.0218(4) Uani 1 1 d . . . . .
C5 C 0.38830(10) 0.67934(19) 0.28429(5) 0.0230(4) Uani 1 1 d . . . . .
C6 C 0.40137(12) 0.6925(2) 0.25201(5) 0.0280(4) Uani 1 1 d . . . . .
H6 H 0.399387 0.622393 0.238412 0.034 Uiso 1 1 calc R . . . .
C7 C 0.41717(12) 0.8076(2) 0.23991(5) 0.0301(4) Uani 1 1 d . . . . .
H7 H 0.425491 0.814368 0.218297 0.036 Uiso 1 1 calc R . . . .
C8 C 0.42071(12) 0.9131(2) 0.25976(5) 0.0288(4) Uani 1 1 d . . . . .
H8 H 0.431050 0.990149 0.251226 0.035 Uiso 1 1 calc R . . . .
C9 C 0.40905(11) 0.90578(19) 0.29233(5) 0.0256(4) Uani 1 1 d . . . . .
C10 C 0.36978(11) 0.55165(19) 0.29654(5) 0.0259(4) Uani 1 1 d . . . . .
H10 H 0.370480 0.558317 0.320495 0.031 Uiso 1 1 calc R . . . .
C11 C 0.29183(13) 0.5115(2) 0.27917(6) 0.0350(5) Uani 1 1 d . . . . .
H11A H 0.256552 0.571859 0.283586 0.052 Uiso 1 1 calc GR . . . .
H11B H 0.280749 0.431243 0.287491 0.052 Uiso 1 1 calc GR . . . .
H11C H 0.289383 0.506086 0.255548 0.052 Uiso 1 1 calc GR . . . .
C12 C 0.42698(13) 0.4540(2) 0.29181(6) 0.0350(5) Uani 1 1 d . . . . .
H12A H 0.423852 0.439404 0.268413 0.053 Uiso 1 1 calc GR . . . .
H12B H 0.417530 0.377357 0.302444 0.053 Uiso 1 1 calc GR . . . .
H12C H 0.475573 0.483688 0.301595 0.053 Uiso 1 1 calc GR . . . .
C16 C 0.41634(10) 0.75502(19) 0.42567(4) 0.0226(4) Uani 1 1 d . . . . .
C17 C 0.40237(11) 0.6553(2) 0.44559(5) 0.0259(4) Uani 1 1 d . . . . .
C18 C 0.43639(12) 0.6601(2) 0.47950(5) 0.0331(5) Uani 1 1 d . . . . .
H18 H 0.428932 0.595224 0.493597 0.040 Uiso 1 1 calc R . . . .
C19 C 0.48075(13) 0.7597(2) 0.49218(5) 0.0370(5) Uani 1 1 d . . . . .
H19 H 0.502920 0.761014 0.514697 0.044 Uiso 1 1 calc R . . . .
C20 C 0.49261(13) 0.8572(2) 0.47187(5) 0.0351(5) Uani 1 1 d . . . . .
H20 H 0.522772 0.923386 0.480914 0.042 Uiso 1 1 calc R . . . .
C21 C 0.46023(11) 0.8585(2) 0.43804(5) 0.0275(4) Uani 1 1 d . . . . .
C22 C 0.35271(12) 0.5460(2) 0.43283(6) 0.0349(5) Uani 1 1 d . . . . .
H22 H 0.340119 0.550145 0.408411 0.042 Uiso 1 1 calc R . . . .
C23 C 0.28064(15) 0.5515(3) 0.44638(10) 0.0697(10) Uani 1 1 d . . . . .
H23A H 0.291696 0.538049 0.470064 0.105 Uiso 1 1 calc GR . . . .
H23B H 0.247285 0.487861 0.435854 0.105 Uiso 1 1 calc GR . . . .
H23C H 0.258073 0.632138 0.441664 0.105 Uiso 1 1 calc GR . . . .
C24 C 0.38853(14) 0.4203(2) 0.44296(6) 0.0392(5) Uani 1 1 d . . . . .
H24A H 0.434951 0.415259 0.435864 0.059 Uiso 1 1 calc GR . . . .
H24B H 0.356568 0.354472 0.432640 0.059 Uiso 1 1 calc GR . . . .
H24C H 0.396734 0.411648 0.466776 0.059 Uiso 1 1 calc GR . . . .
C25 C 0.47040(13) 0.9704(2) 0.41660(6) 0.0332(5) Uani 1 1 d . . . . .
H25 H 0.460652 0.942349 0.393320 0.040 Uiso 1 1 calc R . . . .
C26 C 0.41364(14) 1.0719(2) 0.41961(8) 0.0458(6) Uani 1 1 d . . . . .
H26A H 0.364662 1.038491 0.412783 0.069 Uiso 1 1 calc GR . . . .
H26B H 0.419911 1.141306 0.405569 0.069 Uiso 1 1 calc GR . . . .
H26C H 0.420754 1.099417 0.442365 0.069 Uiso 1 1 calc GR . . . .
C27 C 0.54894(14) 1.0220(2) 0.42460(7) 0.0428(6) Uani 1 1 d . . . . .
H27A H 0.557556 1.062027 0.446027 0.064 Uiso 1 1 calc GR . . . .
H27B H 0.555212 1.081622 0.407853 0.064 Uiso 1 1 calc GR . . . .
H27C H 0.583516 0.954687 0.424944 0.064 Uiso 1 1 calc GR . . . .
C28 C 0.24224(11) 0.8402(3) 0.31740(5) 0.0358(5) Uani 1 1 d . . . . .
H28A H 0.258052 0.863446 0.297271 0.054 Uiso 1 1 calc GR . . . .
H28B H 0.215886 0.908626 0.324771 0.054 Uiso 1 1 calc GR . . . .
H28C H 0.210380 0.768610 0.313185 0.054 Uiso 1 1 calc GR . . . .
C29 C 0.25610(12) 0.8277(3) 0.39703(6) 0.0378(5) Uani 1 1 d . . . . .
H29A H 0.221611 0.759742 0.395537 0.057 Uiso 1 1 calc GR . . . .
H29B H 0.230264 0.902592 0.388613 0.057 Uiso 1 1 calc GR . . . .
H29C H 0.279916 0.839939 0.419921 0.057 Uiso 1 1 calc GR . . . .
C30 C 0.49960(10) 0.70129(17) 0.36981(4) 0.0203(3) Uani 1 1 d . . . . .
C31 C 0.52525(10) 0.59516(19) 0.39303(5) 0.0221(4) Uani 1 1 d . . . . .
C32 C 0.57259(11) 0.6133(2) 0.42375(5) 0.0296(4) Uani 1 1 d . . . . .
H32 H 0.585392 0.693972 0.431261 0.035 Uiso 1 1 calc R . . . .
C33 C 0.60078(12) 0.5109(3) 0.44325(6) 0.0388(6) Uani 1 1 d . . . . .
H33 H 0.631488 0.523790 0.463956 0.047 Uiso 1 1 calc R . . . .
C34 C 0.58355(13) 0.3900(2) 0.43211(6) 0.0400(6) Uani 1 1 d . . . . .
H34 H 0.603781 0.321959 0.444928 0.048 Uiso 1 1 calc R . . . .
C35 C 0.53617(14) 0.3715(2) 0.40188(6) 0.0395(5) Uani 1 1 d . . . . .
H35 H 0.524063 0.290755 0.394297 0.047 Uiso 1 1 calc R . . . .
C36 C 0.50640(12) 0.4736(2) 0.38268(5) 0.0302(4) Uani 1 1 d . . . . .
H36 H 0.473385 0.460286 0.362604 0.036 Uiso 1 1 calc R . . . .
C37 C 0.67546(13) 0.7816(3) 0.31295(7) 0.0542(8) Uani 1 1 d . . . . .
C38 C 0.65108(13) 0.5399(3) 0.34830(6) 0.0377(5) Uani 1 1 d . . . . .
C39 C 0.77491(12) 0.6611(2) 0.35567(5) 0.0339(5) Uani 1 1 d . . . . .
C40 C 0.69497(12) 0.7754(2) 0.39098(7) 0.0387(5) Uani 1 1 d . . . . .
C13 C 0.4197(8) 1.0165(13) 0.3153(3) 0.0300(15) Uani 0.61(2) 1 d . . P A 1
H13 H 0.425304 0.987818 0.338443 0.036 Uiso 0.61(2) 1 calc R . P A 1
C14 C 0.3518(5) 1.1006(9) 0.3066(4) 0.058(3) Uani 0.61(2) 1 d . . P A 1
H14A H 0.344887 1.125425 0.283608 0.087 Uiso 0.61(2) 1 calc GR . P A 1
H14B H 0.358800 1.173570 0.320538 0.087 Uiso 0.61(2) 1 calc GR . P A 1
H14C H 0.308969 1.055779 0.310094 0.087 Uiso 0.61(2) 1 calc GR . P A 1
C15 C 0.4887(6) 1.0954(11) 0.3117(3) 0.0323(16) Uani 0.61(2) 1 d . . P A 1
H15A H 0.531842 1.043056 0.315731 0.048 Uiso 0.61(2) 1 calc GR . P A 1
H15B H 0.495180 1.162652 0.327516 0.048 Uiso 0.61(2) 1 calc GR . P A 1
H15C H 0.481567 1.128931 0.289478 0.048 Uiso 0.61(2) 1 calc GR . P A 1
C13B C 0.4062(13) 1.034(2) 0.3103(5) 0.0300(15) Uani 0.39(2) 1 d . . P A 2
H13B H 0.390386 1.013538 0.331147 0.036 Uiso 0.39(2) 1 calc R . P A 2
C14B C 0.3506(8) 1.1265(14) 0.2931(5) 0.051(3) Uani 0.39(2) 1 d . . P A 2
H14D H 0.367768 1.162662 0.274552 0.077 Uiso 0.39(2) 1 calc GR . P A 2
H14E H 0.344009 1.191207 0.308485 0.077 Uiso 0.39(2) 1 calc GR . P A 2
H14F H 0.304233 1.085043 0.285150 0.077 Uiso 0.39(2) 1 calc GR . P A 2
C15B C 0.4810(11) 1.0901(18) 0.3208(4) 0.038(3) Uani 0.39(2) 1 d . . P A 2
H15D H 0.514571 1.028300 0.332146 0.058 Uiso 0.39(2) 1 calc GR . P A 2
H15E H 0.478514 1.159214 0.335451 0.058 Uiso 0.39(2) 1 calc GR . P A 2
H15F H 0.498117 1.118909 0.301421 0.058 Uiso 0.39(2) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As1 Fe1 2.3753(4) . ?
As1 C30 1.8252(18) . ?
Fe1 C37 1.791(2) . ?
Fe1 C38 1.788(3) . ?
Fe1 C39 1.779(2) . ?
Fe1 C40 1.776(3) . ?
O1 C37 1.147(3) . ?
O2 C38 1.157(3) . ?
O3 C39 1.145(3) . ?
O4 C40 1.153(3) . ?
N1 C1 1.363(2) . ?
N1 C2 1.393(2) . ?
N1 C4 1.454(2) . ?
N2 C1 1.363(2) . ?
N2 C3 1.397(2) . ?
N2 C16 1.451(2) . ?
C1 C30 1.448(3) . ?
C2 C3 1.348(3) . ?
C2 C28 1.490(3) . ?
C3 C29 1.489(3) . ?
C4 C5 1.395(3) . ?
C4 C9 1.404(3) . ?
C5 C6 1.396(3) . ?
C5 C10 1.517(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.380(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.383(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.394(3) . ?
C9 C13 1.501(15) . ?
C9 C13B 1.56(3) . ?
C10 H10 0.9800 . ?
C10 C11 1.533(3) . ?
C10 C12 1.525(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C16 C17 1.397(3) . ?
C16 C21 1.404(3) . ?
C17 C18 1.404(3) . ?
C17 C22 1.513(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.380(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.378(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.393(3) . ?
C21 C25 1.518(3) . ?
C22 H22 0.9800 . ?
C22 C23 1.542(4) . ?
C22 C24 1.518(3) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25 0.9800 . ?
C25 C26 1.530(3) . ?
C25 C27 1.524(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.495(3) . ?
C31 C32 1.393(3) . ?
C31 C36 1.389(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.392(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.387(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.378(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.392(3) . ?
C36 H36 0.9300 . ?
C13 H13 0.9800 . ?
C13 C14 1.526(12) . ?
C13 C15 1.560(18) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C13B H13B 0.9800 . ?
C13B C14B 1.497(18) . ?
C13B C15B 1.49(3) . ?
C14B H14D 0.9600 . ?
C14B H14E 0.9600 . ?
C14B H14F 0.9600 . ?
C15B H15D 0.9600 . ?
C15B H15E 0.9600 . ?
C15B H15F 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
C30 As1 Fe1 114.92(6) . . ?
C37 Fe1 As1 81.25(8) . . ?
C38 Fe1 As1 93.85(8) . . ?
C38 Fe1 C37 116.23(14) . . ?
C39 Fe1 As1 172.65(8) . . ?
C39 Fe1 C37 93.79(10) . . ?
C39 Fe1 C38 93.22(11) . . ?
C40 Fe1 As1 85.64(7) . . ?
C40 Fe1 C37 123.37(15) . . ?
C40 Fe1 C38 119.46(11) . . ?
C40 Fe1 C39 92.66(10) . . ?
C1 N1 C2 110.01(15) . . ?
C1 N1 C4 127.57(16) . . ?
C2 N1 C4 122.37(15) . . ?
C1 N2 C3 110.27(15) . . ?
C1 N2 C16 124.11(15) . . ?
C3 N2 C16 123.87(15) . . ?
N1 C1 N2 105.45(15) . . ?
N1 C1 C30 127.99(16) . . ?
N2 C1 C30 126.56(16) . . ?
N1 C2 C28 123.64(17) . . ?
C3 C2 N1 107.49(16) . . ?
C3 C2 C28 128.74(18) . . ?
N2 C3 C29 124.37(17) . . ?
C2 C3 N2 106.75(16) . . ?
C2 C3 C29 128.85(18) . . ?
C5 C4 N1 118.41(17) . . ?
C5 C4 C9 123.31(17) . . ?
C9 C4 N1 118.20(17) . . ?
C4 C5 C6 117.04(18) . . ?
C4 C5 C10 123.18(17) . . ?
C6 C5 C10 119.78(18) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.2(2) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C8 120.32(19) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C9 121.18(19) . . ?
C9 C8 H8 119.4 . . ?
C4 C9 C13 120.9(5) . . ?
C4 C9 C13B 127.3(8) . . ?
C8 C9 C4 116.91(19) . . ?
C8 C9 C13 121.9(5) . . ?
C8 C9 C13B 115.3(8) . . ?
C5 C10 H10 107.8 . . ?
C5 C10 C11 110.62(17) . . ?
C5 C10 C12 111.50(17) . . ?
C11 C10 H10 107.8 . . ?
C12 C10 H10 107.8 . . ?
C12 C10 C11 111.02(18) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C17 C16 N2 119.72(17) . . ?
C17 C16 C21 123.49(18) . . ?
C21 C16 N2 116.79(18) . . ?
C16 C17 C18 116.8(2) . . ?
C16 C17 C22 123.96(18) . . ?
C18 C17 C22 119.26(19) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.9(2) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.8(2) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 119.4 . . ?
C19 C20 C21 121.2(2) . . ?
C21 C20 H20 119.4 . . ?
C16 C21 C25 122.86(18) . . ?
C20 C21 C16 116.8(2) . . ?
C20 C21 C25 120.2(2) . . ?
C17 C22 H22 108.6 . . ?
C17 C22 C23 110.7(2) . . ?
C17 C22 C24 112.93(19) . . ?
C23 C22 H22 108.6 . . ?
C24 C22 H22 108.6 . . ?
C24 C22 C23 107.2(2) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25 107.5 . . ?
C21 C25 C26 110.2(2) . . ?
C21 C25 C27 112.59(19) . . ?
C26 C25 H25 107.5 . . ?
C27 C25 H25 107.5 . . ?
C27 C25 C26 111.32(19) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C2 C28 H28A 109.5 . . ?
C2 C28 H28B 109.5 . . ?
C2 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C3 C29 H29A 109.5 . . ?
C3 C29 H29B 109.5 . . ?
C3 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C1 C30 As1 117.18(13) . . ?
C1 C30 C31 118.85(16) . . ?
C31 C30 As1 123.90(13) . . ?
C32 C31 C30 121.93(18) . . ?
C36 C31 C30 119.24(17) . . ?
C36 C31 C32 118.62(19) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.1(2) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.7(2) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 H34 120.3 . . ?
C35 C34 C33 119.4(2) . . ?
C35 C34 H34 120.3 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.1(2) . . ?
C36 C35 H35 119.9 . . ?
C31 C36 C35 121.0(2) . . ?
C31 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
O1 C37 Fe1 178.8(4) . . ?
O2 C38 Fe1 175.0(2) . . ?
O3 C39 Fe1 179.3(2) . . ?
O4 C40 Fe1 177.5(2) . . ?
C9 C13 H13 109.4 . . ?
C9 C13 C14 108.7(9) . . ?
C9 C13 C15 111.9(10) . . ?
C14 C13 H13 109.4 . . ?
C14 C13 C15 107.9(9) . . ?
C15 C13 H13 109.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C9 C13B H13B 105.1 . . ?
C14B C13B C9 116.4(15) . . ?
C14B C13B H13B 105.1 . . ?
C15B C13B C9 111.9(16) . . ?
C15B C13B H13B 105.1 . . ?
C15B C13B C14B 112.1(17) . . ?
C13B C14B H14D 109.5 . . ?
C13B C14B H14E 109.5 . . ?
C13B C14B H14F 109.5 . . ?
H14D C14B H14E 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C13B C15B H15D 109.5 . . ?
C13B C15B H15E 109.5 . . ?
C13B C15B H15F 109.5 . . ?
H15D C15B H15E 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
As1 C30 C31 C32 75.6(2) . . . . ?
As1 C30 C31 C36 -99.0(2) . . . . ?
Fe1 As1 C30 C1 -178.29(12) . . . . ?
Fe1 As1 C30 C31 -1.29(17) . . . . ?
N1 C1 C30 As1 38.0(3) . . . . ?
N1 C1 C30 C31 -139.13(19) . . . . ?
N1 C2 C3 N2 -1.9(2) . . . . ?
N1 C2 C3 C29 176.1(2) . . . . ?
N1 C4 C5 C6 177.50(17) . . . . ?
N1 C4 C5 C10 -2.4(3) . . . . ?
N1 C4 C9 C8 -176.80(17) . . . . ?
N1 C4 C9 C13 8.6(7) . . . . ?
N1 C4 C9 C13B -4.7(10) . . . . ?
N2 C1 C30 As1 -142.34(16) . . . . ?
N2 C1 C30 C31 40.5(3) . . . . ?
N2 C16 C17 C18 178.94(17) . . . . ?
N2 C16 C17 C22 -1.9(3) . . . . ?
N2 C16 C21 C20 -178.66(18) . . . . ?
N2 C16 C21 C25 3.9(3) . . . . ?
C1 N1 C2 C3 1.8(2) . . . . ?
C1 N1 C2 C28 -174.3(2) . . . . ?
C1 N1 C4 C5 84.6(2) . . . . ?
C1 N1 C4 C9 -98.6(2) . . . . ?
C1 N2 C3 C2 1.5(2) . . . . ?
C1 N2 C3 C29 -176.7(2) . . . . ?
C1 N2 C16 C17 -112.0(2) . . . . ?
C1 N2 C16 C21 68.7(2) . . . . ?
C1 C30 C31 C32 -107.5(2) . . . . ?
C1 C30 C31 C36 77.9(2) . . . . ?
C2 N1 C1 N2 -0.9(2) . . . . ?
C2 N1 C1 C30 178.84(18) . . . . ?
C2 N1 C4 C5 -98.0(2) . . . . ?
C2 N1 C4 C9 78.7(2) . . . . ?
C3 N2 C1 N1 -0.4(2) . . . . ?
C3 N2 C1 C30 179.93(18) . . . . ?
C3 N2 C16 C17 84.6(2) . . . . ?
C3 N2 C16 C21 -94.8(2) . . . . ?
C4 N1 C1 N2 176.76(17) . . . . ?
C4 N1 C1 C30 -3.6(3) . . . . ?
C4 N1 C2 C3 -175.96(18) . . . . ?
C4 N1 C2 C28 7.9(3) . . . . ?
C4 C5 C6 C7 -1.0(3) . . . . ?
C4 C5 C10 C11 108.6(2) . . . . ?
C4 C5 C10 C12 -127.3(2) . . . . ?
C4 C9 C13 C14 -106.3(6) . . . . ?
C4 C9 C13 C15 134.6(7) . . . . ?
C4 C9 C13B C14B -116.3(14) . . . . ?
C4 C9 C13B C15B 113.0(15) . . . . ?
C5 C4 C9 C8 -0.2(3) . . . . ?
C5 C4 C9 C13 -174.9(7) . . . . ?
C5 C4 C9 C13B 171.9(10) . . . . ?
C5 C6 C7 C8 0.3(3) . . . . ?
C6 C5 C10 C11 -71.3(2) . . . . ?
C6 C5 C10 C12 52.8(2) . . . . ?
C6 C7 C8 C9 0.5(3) . . . . ?
C7 C8 C9 C4 -0.5(3) . . . . ?
C7 C8 C9 C13 174.1(7) . . . . ?
C7 C8 C9 C13B -173.5(9) . . . . ?
C8 C9 C13 C14 79.3(10) . . . . ?
C8 C9 C13 C15 -39.7(11) . . . . ?
C8 C9 C13B C14B 56(2) . . . . ?
C8 C9 C13B C15B -74.8(15) . . . . ?
C9 C4 C5 C6 0.9(3) . . . . ?
C9 C4 C5 C10 -178.96(18) . . . . ?
C10 C5 C6 C7 178.95(19) . . . . ?
C16 N2 C1 N1 -165.77(17) . . . . ?
C16 N2 C1 C30 14.5(3) . . . . ?
C16 N2 C3 C2 166.92(18) . . . . ?
C16 N2 C3 C29 -11.3(3) . . . . ?
C16 C17 C18 C19 0.6(3) . . . . ?
C16 C17 C22 C23 -109.4(2) . . . . ?
C16 C17 C22 C24 130.5(2) . . . . ?
C16 C21 C25 C26 93.3(2) . . . . ?
C16 C21 C25 C27 -141.7(2) . . . . ?
C17 C16 C21 C20 2.0(3) . . . . ?
C17 C16 C21 C25 -175.46(19) . . . . ?
C17 C18 C19 C20 0.2(4) . . . . ?
C18 C17 C22 C23 69.8(3) . . . . ?
C18 C17 C22 C24 -50.4(3) . . . . ?
C18 C19 C20 C21 0.1(4) . . . . ?
C19 C20 C21 C16 -1.1(3) . . . . ?
C19 C20 C21 C25 176.4(2) . . . . ?
C20 C21 C25 C26 -84.1(3) . . . . ?
C20 C21 C25 C27 40.9(3) . . . . ?
C21 C16 C17 C18 -1.7(3) . . . . ?
C21 C16 C17 C22 177.4(2) . . . . ?
C22 C17 C18 C19 -178.6(2) . . . . ?
C28 C2 C3 N2 173.9(2) . . . . ?
C28 C2 C3 C29 -8.0(4) . . . . ?
C30 C31 C32 C33 -173.88(18) . . . . ?
C30 C31 C36 C35 172.4(2) . . . . ?
C31 C32 C33 C34 1.4(3) . . . . ?
C32 C31 C36 C35 -2.4(3) . . . . ?
C32 C33 C34 C35 -2.0(3) . . . . ?
C33 C34 C35 C36 0.4(4) . . . . ?
C34 C35 C36 C31 1.8(3) . . . . ?
C36 C31 C32 C33 0.8(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.250 0.036 0.500 193.0 39.3 '1/2 thf'
2 0.250 0.464 0.000 193.0 39.3 '1/2 thf'
3 0.750 -0.036 0.500 193.0 39.3 '1/2 thf'
4 0.750 0.536 0.000 193.0 39.3 '1/2 thf'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2019-06-24
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.555
_oxdiff_exptl_absorpt_empirical_full_min 0.732
####################################################################### 
# 
# 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_compound7
_database_code_depnum_ccdc_archive 'CCDC 1955624'
loop_
_audit_author_name
_audit_author_address
'Hans Georg Stammler'
;University of Bielefeld
Germany
;
_audit_update_record             
;
2019-09-24 deposited with the CCDC.	2019-11-10 downloaded from the CCDC.
;




_audit_creation_date             2019-08-28
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H53 As Fe N4 O4'
_chemical_formula_sum            'C45 H53 As Fe N4 O4'
_chemical_formula_weight         844.68
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C164 H192 As4 Fe4 N32 O16 '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As -0.9300 1.0051 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.33882(14)
_cell_length_b                   20.3971(3)
_cell_length_c                   20.0912(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.9076(13)
_cell_angle_gamma                90
_cell_volume                     4129.79(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    28477
_cell_measurement_temperature    100.00(1)
_cell_measurement_theta_max      76.3750
_cell_measurement_theta_min      3.1110
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.192
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.299
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.58a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1768
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.1278
1 0 1 0.0661
-1 0 -1 0.0939
-5 -3 10 0.0153
5 3 -10 0.0173
-4 -10 -2 0.1147

_exptl_crystal_size_max          0.365
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.033
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
-0.0003 0.9986 -0.0007 0.0325 0.0476 -0.0487
0.9991 -0.0009 0.9985 0.0169 0.1270 0.1357
-0.9991 0.0009 -0.9985 -0.0169 -0.1270 -0.1357
-5.1573 -3.1657 9.7885 -0.9675 0.0251 -0.2515
5.1573 3.1657 -9.7885 0.9675 -0.0251 0.2515
-4.0044 -10.0535 -1.5644 -0.5221 -0.8528 -0.0054

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            79841
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.635
_diffrn_reflns_theta_min         3.128
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -85.00  -7.00   1.00    4.00    --  -38.50 125.00 150.00   78
  2  ω    -74.00  -7.00   1.00    4.00    --  -38.50 125.00  60.00   67
  3  ω    -86.00 -55.00   1.00    4.00    --  -38.50 125.00 -60.00   31
  4  ω    -58.00  14.00   1.00    4.00    --  -38.50  38.00  90.00   72
  5  ω    -28.00  64.00   1.00    4.00    --   42.89 -38.00 -90.00   92
  6  ω    -22.00  11.00   1.00    4.00    --   42.89 -38.00-180.00   33
  7  ω     26.00 112.00   1.00    4.00    --   42.89  38.00  30.00   86
  8  ω     12.00  42.00   1.00    4.00    --   42.89  80.00  53.15   30
  9  ω     19.00  46.00   1.00    4.00    --   42.89  57.00 150.00   27
 10  ω     28.00  63.00   1.00    4.00    --   42.89 -38.00-180.00   35
 11  ω     13.00  41.00   1.00    4.00    --   42.89  80.00   5.93   28
 12  ω     12.00  41.00   1.00    4.00    --   42.89  82.00-150.43   29
 13  ω     15.00  42.00   1.00    4.00    --   42.89  80.00  80.90   27
 14  ω     26.00 114.00   1.00    4.00    --   42.89  38.00 -30.00   88
 15  ω     21.00 102.00   1.00    4.00    --   42.89  57.00 -90.00   81
 16  ω     22.00  83.00   1.00    4.00    --   42.89  38.00 120.00   61
 17  ω     12.00  42.00   1.00    4.00    --   42.89  82.00 -48.08   30
 18  ω     25.00  94.00   1.00    4.00    --   42.89  38.00-120.00   69
 19  ω     13.00  41.00   1.00    4.00    --   42.89  77.00 -81.18   28
 20  ω     12.00  42.00   1.00    4.00    --   42.89  81.00 144.12   30
 21  ω     48.00  92.00   1.00    4.00    --   42.89  57.00 150.00   44
 22  ω     85.00 112.00   1.00   16.00    --  111.00  60.00 -65.57   27
 23  ω     84.00 113.00   1.00   16.00    --  111.00  66.00  36.59   29
 24  ω     85.00 112.00   1.00   16.00    --  111.00  59.00-151.00   27
 25  ω     83.00 118.00   1.00   16.00    --  111.00  69.00-130.69   35
 26  ω     83.00 110.00   1.00   16.00    --  111.00  67.00-135.92   27
 27  ω    120.00 166.00   1.00   16.00    --  111.00  69.00-130.69   46
 28  ω     35.00 108.00   1.00   16.00    --  111.00-103.00 -12.32   73
 29  ω     79.00 109.00   1.00   16.00    --  111.00-108.00 -64.53   30
 30  ω     82.00 109.00   1.00   16.00    --  111.00  71.00 -27.63   27
 31  ω     85.00 178.00   1.00   16.00    --  111.00  62.00 -37.95   93
 32  ω     83.00 109.00   1.00   16.00    --  111.00  68.00 151.60   26
 33  ω     85.00 111.00   1.00   16.00    --  111.00  61.00 150.00   26
 34  ω    127.00 178.00   1.00   16.00    --  111.00  62.00-163.08   51
 35  ω     90.00 177.00   1.00   16.00    --  111.00  45.00 159.99   87
 36  ω     89.00 118.00   1.00   16.00    --  111.00  43.00  40.12   29
 37  ω     85.00 111.00   1.00   16.00    --  111.00  62.00-163.08   26
 38  ω     82.00 108.00   1.00   16.00    --  111.00  73.00 -58.54   26
 39  ω     86.00 112.00   1.00   16.00    --  111.00  55.00 -71.18   26
 40  ω     49.00 136.00   1.00   16.00    --  111.00 -61.00-180.00   87
 41  ω     85.00 112.00   1.00   16.00    --  111.00  61.00   0.00   27
 42  ω     85.00 173.00   1.00   16.00    --  111.00  61.00 132.52   88
 43  ω     42.00 113.00   1.00   16.00    --  111.00-125.00 150.00   71
 44  ω     85.00 112.00   1.00   16.00    --  111.00  61.00 -30.00   27
 45  ω     85.00 112.00   1.00   16.00    --  111.00  61.00  30.00   27
 46  ω    123.00 178.00   1.00   16.00    --  111.00  61.00  30.00   55
 47  ω     85.00 111.00   1.00   16.00    --  111.00  61.00  90.00   26
 48  ω     84.00 110.00   1.00   16.00    --  111.00  65.00 115.52   26
 49  ω     89.00 160.00   1.00   16.00    --  111.00  45.00 120.00   71
 50  ω     80.00 107.00   1.00   16.00    --  111.00 -94.00  30.00   27
 51  ω    150.00 178.00   1.00   16.00    --  111.00  57.00  87.06   28
 52  ω     85.00 114.00   1.00   16.00    --  111.00  61.00  60.00   29
 53  ω    130.00 178.00   1.00   16.00    --  111.00  61.00  60.00   48
 54  ω     86.00 153.00   1.00   16.00    --  111.00  58.00-108.09   67
 55  ω     85.00 161.00   1.00   16.00    --  111.00  61.00 -60.00   76
 56  ω     43.00 136.00   1.00   16.00    --  111.00 -61.00 -30.00   93
 57  ω     84.00 116.00   1.00   16.00    --  111.00  64.00-146.24   32
 58  ω     85.00 178.00   1.00   16.00    --  111.00  61.00-180.00   93
 59  ω     86.00 112.00   1.00   16.00    --  111.00  57.00  87.06   26
 60  ω     89.00 134.00   1.00   16.00    --  111.00  45.00  90.00   45
 61  ω     85.00 178.00   1.00   16.00    --  111.00  60.00   7.29   93
 62  ω     85.00 111.00   1.00   16.00    --  111.00  59.00-167.32   26
 63  ω     31.00 107.00   1.00   16.00    --  111.00 -94.00-180.00   76
 64  ω     87.00 156.00   1.00   16.00    --  111.00  51.00 -85.96   69
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0689479000
_diffrn_orient_matrix_UB_12      0.0325628000
_diffrn_orient_matrix_UB_13      -0.0519861000
_diffrn_orient_matrix_UB_21      0.0715344000
_diffrn_orient_matrix_UB_22      0.0476744000
_diffrn_orient_matrix_UB_23      0.0556765000
_diffrn_orient_matrix_UB_31      0.1160575000
_diffrn_orient_matrix_UB_32      -0.0487502000
_diffrn_orient_matrix_UB_33      0.0196907000
_diffrn_oxdiff_digest_frames     
;
01d393b1b55d97f9bb87247ec59b02177403112638c
;
_diffrn_oxdiff_digest_hkl        
;
01a3eb891dffa0853459c938d663d0e080151d
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7640
_reflns_number_total             8652
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.58a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.58a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.58a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         8652
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0328
_refine_ls_restrained_S_all      1.044
_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)+(0.0412P)²+2.6377P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0866
_refine_special_details          
'Hydrogen atoms were taken into account using a riding model.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C19(H19), C22(H22), C31(H31), C34(H34)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C14(H14), C15(H15), C16(H16), C27(H27), C28(H28), C29(H29),
 C38(H38), C39(H39), C40(H40), C41(H41), C42(H42)
2.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C),
 C46(H46A,H46B,H46C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
As1 As 0.24884(2) 0.33814(2) 0.62987(2) 0.01567(6) Uani 1 1 d . . . . .
Fe1 Fe 0.05164(3) 0.36891(2) 0.53930(2) 0.02017(8) Uani 1 1 d . . . . .
O1 O -0.18692(17) 0.39127(9) 0.43242(9) 0.0388(4) Uani 1 1 d . . . . .
O2 O -0.08275(18) 0.26306(9) 0.59638(11) 0.0408(4) Uani 1 1 d . . . . .
O3 O 0.21737(18) 0.37147(8) 0.43793(9) 0.0335(4) Uani 1 1 d . . . . .
O4 O 0.01116(17) 0.49146(8) 0.60921(9) 0.0366(4) Uani 1 1 d . . . . .
N1 N 0.39555(15) 0.24047(7) 0.74907(7) 0.0142(3) Uani 1 1 d . . . . .
N2 N 0.36702(15) 0.14823(7) 0.69088(7) 0.0132(3) Uani 1 1 d . . . . .
N3 N 0.39624(17) 0.46188(8) 0.64275(8) 0.0200(3) Uani 1 1 d . . . . .
N4 N 0.48092(17) 0.40101(8) 0.57636(8) 0.0205(3) Uani 1 1 d . . . . .
C1 C 0.36193(17) 0.21670(9) 0.68217(9) 0.0136(3) Uani 1 1 d . . . . .
C2 C 0.41366(19) 0.18874(9) 0.79566(9) 0.0174(4) Uani 1 1 d . . . . .
H2 H 0.433238 0.192608 0.842979 0.021 Uiso 1 1 calc R . . . .
C3 C 0.39800(18) 0.13284(9) 0.76052(9) 0.0162(3) Uani 1 1 d . . . . .
H3 H 0.406235 0.090861 0.779043 0.019 Uiso 1 1 calc R . . . .
C4 C 0.32679(18) 0.25187(9) 0.62166(9) 0.0145(3) Uani 1 1 d . . . . .
C5 C 0.38464(19) 0.40277(9) 0.61173(10) 0.0188(4) Uani 1 1 d . . . . .
C6 C 0.5000(2) 0.49730(10) 0.62726(10) 0.0227(4) Uani 1 1 d . . . . .
C7 C 0.5551(2) 0.45881(10) 0.58577(11) 0.0235(4) Uani 1 1 d . . . . .
C8 C -0.0929(2) 0.38307(11) 0.47438(11) 0.0276(4) Uani 1 1 d . . . . .
C9 C -0.0268(2) 0.30326(11) 0.57355(11) 0.0268(4) Uani 1 1 d . . . . .
C10 C 0.1550(2) 0.36994(10) 0.47881(11) 0.0249(4) Uani 1 1 d . . . . .
C11 C 0.0345(2) 0.44370(11) 0.58342(11) 0.0258(4) Uani 1 1 d . . . . .
C12 C 0.43402(18) 0.30550(9) 0.77336(9) 0.0150(3) Uani 1 1 d . . . . .
C14 C 0.4024(2) 0.39528(10) 0.84536(10) 0.0212(4) Uani 1 1 d . . . . .
H14 H 0.354903 0.415871 0.873616 0.025 Uiso 1 1 calc R . . . .
C15 C 0.5172(2) 0.42379(10) 0.83459(10) 0.0230(4) Uani 1 1 d . . . . .
H15 H 0.545979 0.463477 0.855516 0.028 Uiso 1 1 calc R . . . .
C16 C 0.5896(2) 0.39387(10) 0.79298(10) 0.0207(4) Uani 1 1 d . . . . .
H16 H 0.664665 0.414682 0.784901 0.025 Uiso 1 1 calc R . . . .
C17 C 0.55225(19) 0.33289(9) 0.76276(9) 0.0169(4) Uani 1 1 d . . . . .
C18 C 0.35702(19) 0.33578(10) 0.81420(9) 0.0179(4) Uani 1 1 d . . . . .
C19 C 0.2285(2) 0.30661(11) 0.82516(10) 0.0234(4) Uani 1 1 d . . . . .
H19 H 0.210731 0.266358 0.798019 0.028 Uiso 1 1 calc R . . . .
C20 C 0.1119(2) 0.35352(14) 0.80086(12) 0.0343(5) Uani 1 1 d . . . . .
H20A H 0.126841 0.393207 0.827151 0.051 Uiso 1 1 calc GR . . . .
H20B H 0.031457 0.333211 0.806732 0.051 Uiso 1 1 calc GR . . . .
H20C H 0.104389 0.363563 0.753466 0.051 Uiso 1 1 calc GR . . . .
C21 C 0.2401(2) 0.28846(13) 0.90039(12) 0.0334(5) Uani 1 1 d . . . . .
H21A H 0.314126 0.259501 0.915123 0.050 Uiso 1 1 calc GR . . . .
H21B H 0.160121 0.267005 0.905369 0.050 Uiso 1 1 calc GR . . . .
H21C H 0.253159 0.327521 0.927726 0.050 Uiso 1 1 calc GR . . . .
C22 C 0.63862(19) 0.29715(10) 0.72252(10) 0.0212(4) Uani 1 1 d . . . . .
H22 H 0.580410 0.279686 0.681014 0.025 Uiso 1 1 calc R . . . .
C23 C 0.7410(2) 0.34173(12) 0.70077(11) 0.0282(5) Uani 1 1 d . . . . .
H23A H 0.697599 0.380234 0.679001 0.042 Uiso 1 1 calc GR . . . .
H23B H 0.782309 0.318648 0.669405 0.042 Uiso 1 1 calc GR . . . .
H23C H 0.807253 0.354271 0.740272 0.042 Uiso 1 1 calc GR . . . .
C24 C 0.7123(2) 0.23909(11) 0.76273(12) 0.0278(4) Uani 1 1 d . . . . .
H24A H 0.763868 0.217037 0.735330 0.042 Uiso 1 1 calc GR . . . .
H24B H 0.649023 0.209075 0.774135 0.042 Uiso 1 1 calc GR . . . .
H24C H 0.769872 0.254887 0.803864 0.042 Uiso 1 1 calc GR . . . .
C25 C 0.34259(18) 0.09646(8) 0.64095(9) 0.0136(3) Uani 1 1 d . . . . .
C26 C 0.21404(18) 0.08692(9) 0.60030(9) 0.0147(3) Uani 1 1 d . . . . .
C27 C 0.19768(19) 0.03664(9) 0.55228(9) 0.0182(4) Uani 1 1 d . . . . .
H27 H 0.114745 0.030100 0.523562 0.022 Uiso 1 1 calc R . . . .
C28 C 0.3023(2) -0.00397(9) 0.54622(10) 0.0195(4) Uani 1 1 d . . . . .
H28 H 0.288747 -0.037166 0.513667 0.023 Uiso 1 1 calc R . . . .
C29 C 0.42623(19) 0.00475(9) 0.58837(10) 0.0181(4) Uani 1 1 d . . . . .
H29 H 0.495203 -0.023301 0.584679 0.022 Uiso 1 1 calc R . . . .
C30 C 0.44910(18) 0.05538(9) 0.63658(9) 0.0149(3) Uani 1 1 d . . . . .
C31 C 0.09776(18) 0.12953(9) 0.60838(9) 0.0160(3) Uani 1 1 d . . . . .
H31 H 0.124337 0.175400 0.605680 0.019 Uiso 1 1 calc R . . . .
C32 C -0.0267(2) 0.11826(11) 0.55182(11) 0.0234(4) Uani 1 1 d . . . . .
H32A H -0.005733 0.125020 0.508122 0.035 Uiso 1 1 calc GR . . . .
H32B H -0.094646 0.148523 0.557315 0.035 Uiso 1 1 calc GR . . . .
H32C H -0.057635 0.074191 0.554575 0.035 Uiso 1 1 calc GR . . . .
C33 C 0.06256(19) 0.11971(10) 0.67802(10) 0.0207(4) Uani 1 1 d . . . . .
H33A H 0.032744 0.075522 0.681462 0.031 Uiso 1 1 calc GR . . . .
H33B H -0.006665 0.149679 0.682384 0.031 Uiso 1 1 calc GR . . . .
H33C H 0.139593 0.127784 0.713768 0.031 Uiso 1 1 calc GR . . . .
C34 C 0.58749(19) 0.06261(10) 0.68197(10) 0.0190(4) Uani 1 1 d . . . . .
H34 H 0.591072 0.104221 0.706696 0.023 Uiso 1 1 calc R . . . .
C35 C 0.6953(2) 0.06369(11) 0.64093(11) 0.0253(4) Uani 1 1 d . . . . .
H35A H 0.698216 0.021972 0.619194 0.038 Uiso 1 1 calc GR . . . .
H35B H 0.779701 0.072367 0.670991 0.038 Uiso 1 1 calc GR . . . .
H35C H 0.675826 0.097416 0.606830 0.038 Uiso 1 1 calc GR . . . .
C36 C 0.6149(2) 0.00690(11) 0.73462(11) 0.0257(4) Uani 1 1 d . . . . .
H36A H 0.549382 0.007734 0.761764 0.039 Uiso 1 1 calc GR . . . .
H36B H 0.701490 0.012559 0.763650 0.039 Uiso 1 1 calc GR . . . .
H36C H 0.610983 -0.034415 0.711376 0.039 Uiso 1 1 calc GR . . . .
C37 C 0.33476(19) 0.21945(9) 0.55679(9) 0.0153(3) Uani 1 1 d . . . . .
C38 C 0.22781(19) 0.21844(9) 0.50003(9) 0.0176(4) Uani 1 1 d . . . . .
H38 H 0.148113 0.238096 0.502974 0.021 Uiso 1 1 calc R . . . .
C39 C 0.2388(2) 0.18849(10) 0.43927(10) 0.0230(4) Uani 1 1 d . . . . .
H39 H 0.166671 0.188597 0.402080 0.028 Uiso 1 1 calc R . . . .
C40 C 0.3559(2) 0.15861(10) 0.43376(10) 0.0254(4) Uani 1 1 d . . . . .
H40 H 0.362840 0.138489 0.393165 0.031 Uiso 1 1 calc R . . . .
C41 C 0.4630(2) 0.15894(10) 0.48946(10) 0.0228(4) Uani 1 1 d . . . . .
H41 H 0.542143 0.138818 0.486274 0.027 Uiso 1 1 calc R . . . .
C42 C 0.45258(19) 0.18918(9) 0.54986(10) 0.0182(4) Uani 1 1 d . . . . .
H42 H 0.525516 0.189355 0.586601 0.022 Uiso 1 1 calc R . . . .
C43 C 0.3150(2) 0.48660(10) 0.68792(10) 0.0230(4) Uani 1 1 d . . . . .
H43A H 0.259694 0.521566 0.665662 0.035 Uiso 1 1 calc GR . . . .
H43B H 0.371485 0.502661 0.729264 0.035 Uiso 1 1 calc GR . . . .
H43C H 0.260369 0.451848 0.698580 0.035 Uiso 1 1 calc GR . . . .
C44 C 0.5336(2) 0.56512(10) 0.65338(11) 0.0278(4) Uani 1 1 d . . . . .
H44A H 0.458153 0.593172 0.638407 0.042 Uiso 1 1 calc GR . . . .
H44B H 0.606949 0.581361 0.636165 0.042 Uiso 1 1 calc GR . . . .
H44C H 0.557301 0.564446 0.702384 0.042 Uiso 1 1 calc GR . . . .
C45 C 0.6721(2) 0.46914(11) 0.55569(12) 0.0288(5) Uani 1 1 d . . . . .
H45A H 0.734630 0.434242 0.569586 0.043 Uiso 1 1 calc GR . . . .
H45B H 0.713180 0.510258 0.571217 0.043 Uiso 1 1 calc GR . . . .
H45C H 0.644327 0.469616 0.506794 0.043 Uiso 1 1 calc GR . . . .
C46 C 0.5089(2) 0.34730(10) 0.53355(11) 0.0247(4) Uani 1 1 d . . . . .
H46A H 0.580446 0.321213 0.558931 0.037 Uiso 1 1 calc GR . . . .
H46B H 0.533526 0.364902 0.493811 0.037 Uiso 1 1 calc GR . . . .
H46C H 0.431204 0.320511 0.519774 0.037 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As1 Fe1 2.4909(4) . ?
As1 C4 1.9578(18) . ?
As1 C5 2.018(2) . ?
Fe1 C8 1.774(2) . ?
Fe1 C9 1.782(2) . ?
Fe1 C10 1.789(2) . ?
Fe1 C11 1.793(2) . ?
O1 C8 1.148(3) . ?
O2 C9 1.156(3) . ?
O3 C10 1.152(3) . ?
O4 C11 1.154(3) . ?
N1 C1 1.398(2) . ?
N1 C2 1.395(2) . ?
N1 C12 1.438(2) . ?
N2 C1 1.407(2) . ?
N2 C3 1.399(2) . ?
N2 C25 1.440(2) . ?
N3 C5 1.350(3) . ?
N3 C6 1.386(3) . ?
N3 C43 1.457(3) . ?
N4 C5 1.347(3) . ?
N4 C7 1.396(3) . ?
N4 C46 1.461(3) . ?
C1 C4 1.388(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.332(3) . ?
C3 H3 0.9300 . ?
C4 C37 1.480(2) . ?
C6 C7 1.359(3) . ?
C6 C44 1.493(3) . ?
C7 C45 1.483(3) . ?
C12 C17 1.403(3) . ?
C12 C18 1.407(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.381(3) . ?
C14 C18 1.398(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.383(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.400(3) . ?
C17 C22 1.518(3) . ?
C18 C19 1.516(3) . ?
C19 H19 0.9800 . ?
C19 C20 1.531(3) . ?
C19 C21 1.535(3) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22 0.9800 . ?
C22 C23 1.531(3) . ?
C22 C24 1.536(3) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.409(2) . ?
C25 C30 1.402(2) . ?
C26 C27 1.392(3) . ?
C26 C31 1.521(2) . ?
C27 H27 0.9300 . ?
C27 C28 1.389(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.381(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.400(3) . ?
C30 C34 1.522(3) . ?
C31 H31 0.9800 . ?
C31 C32 1.532(3) . ?
C31 C33 1.536(3) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34 0.9800 . ?
C34 C35 1.528(3) . ?
C34 C36 1.535(3) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.400(3) . ?
C37 C42 1.400(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.392(3) . ?
C39 H39 0.9300 . ?
C39 C40 1.382(3) . ?
C40 H40 0.9300 . ?
C40 C41 1.388(3) . ?
C41 H41 0.9300 . ?
C41 C42 1.387(3) . ?
C42 H42 0.9300 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 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
C4 As1 Fe1 116.75(5) . . ?
C4 As1 C5 104.83(8) . . ?
C5 As1 Fe1 101.09(5) . . ?
C8 Fe1 As1 174.72(8) . . ?
C8 Fe1 C9 91.43(11) . . ?
C8 Fe1 C10 91.81(10) . . ?
C8 Fe1 C11 93.72(10) . . ?
C9 Fe1 As1 84.11(7) . . ?
C9 Fe1 C10 131.59(10) . . ?
C9 Fe1 C11 110.17(10) . . ?
C10 Fe1 As1 89.05(7) . . ?
C10 Fe1 C11 117.77(10) . . ?
C11 Fe1 As1 90.48(7) . . ?
C1 N1 C12 129.54(15) . . ?
C2 N1 C1 110.50(15) . . ?
C2 N1 C12 118.96(15) . . ?
C1 N2 C25 130.20(15) . . ?
C3 N2 C1 109.93(14) . . ?
C3 N2 C25 119.85(15) . . ?
C5 N3 C6 110.81(17) . . ?
C5 N3 C43 126.32(17) . . ?
C6 N3 C43 122.86(17) . . ?
C5 N4 C7 110.77(17) . . ?
C5 N4 C46 126.70(17) . . ?
C7 N4 C46 122.53(17) . . ?
N1 C1 N2 103.31(14) . . ?
C4 C1 N1 128.54(16) . . ?
C4 C1 N2 128.10(16) . . ?
N1 C2 H2 126.0 . . ?
C3 C2 N1 108.03(16) . . ?
C3 C2 H2 126.0 . . ?
N2 C3 H3 125.9 . . ?
C2 C3 N2 108.16(16) . . ?
C2 C3 H3 125.9 . . ?
C1 C4 As1 115.01(13) . . ?
C1 C4 C37 119.02(16) . . ?
C37 C4 As1 125.50(13) . . ?
N3 C5 As1 119.58(14) . . ?
N4 C5 As1 134.77(15) . . ?
N4 C5 N3 105.51(17) . . ?
N3 C6 C44 122.35(19) . . ?
C7 C6 N3 106.75(18) . . ?
C7 C6 C44 130.9(2) . . ?
N4 C7 C45 122.57(19) . . ?
C6 C7 N4 106.15(18) . . ?
C6 C7 C45 131.2(2) . . ?
O1 C8 Fe1 179.0(2) . . ?
O2 C9 Fe1 176.31(19) . . ?
O3 C10 Fe1 177.3(2) . . ?
O4 C11 Fe1 173.71(19) . . ?
C17 C12 N1 120.00(16) . . ?
C17 C12 C18 122.64(17) . . ?
C18 C12 N1 116.93(16) . . ?
C15 C14 H14 119.7 . . ?
C15 C14 C18 120.65(18) . . ?
C18 C14 H14 119.7 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.61(19) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 119.3 . . ?
C15 C16 C17 121.33(19) . . ?
C17 C16 H16 119.3 . . ?
C12 C17 C22 121.72(17) . . ?
C16 C17 C12 116.95(17) . . ?
C16 C17 C22 121.29(18) . . ?
C12 C18 C19 122.74(17) . . ?
C14 C18 C12 117.71(18) . . ?
C14 C18 C19 119.56(17) . . ?
C18 C19 H19 108.0 . . ?
C18 C19 C20 111.19(19) . . ?
C18 C19 C21 111.09(17) . . ?
C20 C19 H19 108.0 . . ?
C20 C19 C21 110.32(18) . . ?
C21 C19 H19 108.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22 107.8 . . ?
C17 C22 C23 113.15(18) . . ?
C17 C22 C24 111.81(16) . . ?
C23 C22 H22 107.8 . . ?
C23 C22 C24 108.36(17) . . ?
C24 C22 H22 107.8 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 N2 120.07(16) . . ?
C30 C25 N2 117.64(16) . . ?
C30 C25 C26 122.25(16) . . ?
C25 C26 C31 121.65(16) . . ?
C27 C26 C25 117.13(17) . . ?
C27 C26 C31 121.22(16) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 C26 121.58(17) . . ?
C28 C27 H27 119.2 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.24(17) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.64(17) . . ?
C30 C29 H29 119.7 . . ?
C25 C30 C34 123.43(16) . . ?
C29 C30 C25 118.08(17) . . ?
C29 C30 C34 118.48(16) . . ?
C26 C31 H31 107.5 . . ?
C26 C31 C32 112.82(16) . . ?
C26 C31 C33 112.12(15) . . ?
C32 C31 H31 107.5 . . ?
C32 C31 C33 109.01(16) . . ?
C33 C31 H31 107.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 H34 108.2 . . ?
C30 C34 C35 112.31(16) . . ?
C30 C34 C36 110.20(16) . . ?
C35 C34 H34 108.2 . . ?
C35 C34 C36 109.75(16) . . ?
C36 C34 H34 108.2 . . ?
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 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C4 122.32(17) . . ?
C38 C37 C42 117.31(17) . . ?
C42 C37 C4 120.36(17) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 C37 121.10(18) . . ?
C39 C38 H38 119.4 . . ?
C38 C39 H39 119.7 . . ?
C40 C39 C38 120.53(19) . . ?
C40 C39 H39 119.7 . . ?
C39 C40 H40 120.4 . . ?
C39 C40 C41 119.28(18) . . ?
C41 C40 H40 120.4 . . ?
C40 C41 H41 119.9 . . ?
C42 C41 C40 120.24(19) . . ?
C42 C41 H41 119.9 . . ?
C37 C42 H42 119.2 . . ?
C41 C42 C37 121.52(18) . . ?
C41 C42 H42 119.2 . . ?
N3 C43 H43A 109.5 . . ?
N3 C43 H43B 109.5 . . ?
N3 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C6 C44 H44A 109.5 . . ?
C6 C44 H44B 109.5 . . ?
C6 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C7 C45 H45A 109.5 . . ?
C7 C45 H45B 109.5 . . ?
C7 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N4 C46 H46A 109.5 . . ?
N4 C46 H46B 109.5 . . ?
N4 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?

_olex2_date_sample_data_collection 2019-08-27
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.307
_oxdiff_exptl_absorpt_empirical_full_min 0.465
_oxdiff_exptl_absorpt_spherical_max 0.661
_oxdiff_exptl_absorpt_spherical_min 0.637
####################################################################### 
# 
# 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_compound5
_database_code_depnum_ccdc_archive 'CCDC 1940138'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;Bielefeld University
Germany
;
_audit_update_record             
;
2019-11-04 deposited with the CCDC.	2019-11-10 downloaded from the CCDC.
;
# was sharma05_d
_audit_creation_date             2019-11-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H41 As Fe N2 O4'
_chemical_formula_sum            'C38 H41 As Fe N2 O4'
_chemical_formula_weight         720.50
_chemical_melting_point          ?
_chemical_oxdiff_formula         AsC39Cl2FeH43N2O4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As -0.9300 1.0051 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   10.5768(3)
_cell_length_b                   17.8360(4)
_cell_length_c                   21.1952(4)
_cell_angle_alpha                81.8399(16)
_cell_angle_beta                 87.3548(19)
_cell_angle_gamma                85.871(2)
_cell_volume                     3945.04(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    35314
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      76.3930
_cell_measurement_theta_min      3.4680
_shelx_estimated_absorpt_T_max   0.704
_shelx_estimated_absorpt_T_min   0.440
_exptl_absorpt_coefficient_mu    4.288
_exptl_absorpt_correction_T_max  0.798
_exptl_absorpt_correction_T_min  0.367
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.58a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1496
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.1167
2 8 -8 0.0768
0 1 0 0.0415
0 -1 0 0.0819
-1 -1 1 0.1017
1 0 0 0.1075
5 -6 -8 0.1026
0 0 1 0.0361
-1 -1 0 0.1206
0 0 -1 0.0518

_exptl_crystal_size_max          0.229
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.088
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0016 -0.0013 0.0119 0.1159 0.0152 0.0881
1.9546 7.9492 -8.0681 -0.7104 -0.4356 0.5680
0.0484 0.9983 -0.0060 -0.0543 0.0175 0.0660
0.0017 -0.9982 0.0054 0.0485 -0.0182 -0.0704
-0.9955 -0.9947 1.0174 0.1757 0.0659 -0.0049
1.0016 0.0013 -0.0119 -0.1159 -0.0152 -0.0881
4.9828 -6.0222 -8.0281 -0.3795 -0.7367 -0.6814
0.0044 0.0049 1.0001 0.0113 0.0689 -0.0227
-0.9999 -0.9996 0.0173 0.1644 -0.0030 0.0177
-0.0044 -0.0049 -1.0001 -0.0113 -0.0689 0.0227

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            72562
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.267
_diffrn_reflns_theta_min         2.508
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -84.00  -6.00   1.00    5.00    --  -38.50 125.00  60.00   78
  2  ω    -44.00  19.00   1.00    5.00    --  -38.50  57.00  60.00   63
  3  ω    -70.00  24.00   1.00    5.00    --  -38.50  19.00   0.00   94
  4  ω     12.00  39.00   1.00    5.00    --   42.89  80.00  36.81   27
  5  ω     14.00  41.00   1.00    5.00    --   42.89  82.00 166.18   27
  6  ω     22.00  82.00   1.00    5.00    --   42.89  38.00  60.00   60
  7  ω     45.00  93.00   1.00    5.00    --   42.89  66.00 -28.18   48
  8  ω     29.00  80.00   1.00    5.00    --   42.89 -99.00 -30.00   51
  9  ω     14.00  40.00   1.00    5.00    --   42.89  78.00 116.75   26
 10  ω     18.00  63.00   1.00    5.00    --   42.89  57.00-120.00   45
 11  ω     73.00 101.00   1.00    5.00    --   42.89  57.00-120.00   28
 12  ω     17.00  80.00   1.00    5.00    --   42.89  70.00  81.00   63
 13  ω    -28.00  64.00   1.00    5.00    --   42.89 -38.00 150.00   92
 14  ω     18.00 111.00   1.00    5.00    --   42.89  57.00-180.00   93
 15  ω     14.00 108.00   1.00    5.00    --   42.89  70.00 -75.71   94
 16  ω     15.00  41.00   1.00    5.00    --   42.89  66.00 -28.18   26
 17  ω     13.00  38.00   1.00    5.00    --   42.89  76.00 -14.08   25
 18  ω     82.00 178.00   1.00   18.00    --  111.00  73.00-164.89   96
 19  ω     86.00 112.00   1.00   18.00    --  111.00  56.00  19.26   26
 20  ω     82.00 108.00   1.00   18.00    --  111.00  71.00 162.21   26
 21  ω    148.00 178.00   1.00   18.00    --  111.00  72.00  69.61   30
 22  ω     43.00 106.00   1.00   18.00    --  111.00 -94.00 -30.00   63
 23  ω     40.00 123.00   1.00   18.00    --  111.00 -77.00  90.00   83
 24  ω     82.00 108.00   1.00   18.00    --  111.00  72.00  69.61   26
 25  ω     85.00 110.00   1.00   18.00    --  111.00  61.00 150.00   25
 26  ω    126.00 158.00   1.00   18.00    --  111.00  61.00 150.00   32
 27  ω     41.00 113.00   1.00   18.00    --  111.00-125.00 -90.00   72
 28  ω     85.00 111.00   1.00   18.00    --  111.00  61.00 -30.00   26
 29  ω     89.00 133.00   1.00   18.00    --  111.00  45.00 120.00   44
 30  ω     85.00 160.00   1.00   18.00    --  111.00  61.00  30.00   75
 31  ω    127.00 174.00   1.00   18.00    --  111.00  60.00-131.54   47
 32  ω     82.00 108.00   1.00   18.00    --  111.00  72.00 112.49   26
 33  ω     46.00 133.00   1.00   18.00    --  111.00 -45.00  90.00   87
 34  ω     85.00 111.00   1.00   18.00    --  111.00  61.00   0.00   26
 35  ω     88.00 141.00   1.00   18.00    --  111.00  47.00  63.71   53
 36  ω     85.00 117.00   1.00   18.00    --  111.00  61.00-120.00   32
 37  ω     90.00 116.00   1.00   18.00    --  111.00  45.00 150.00   26
 38  ω    147.00 173.00   1.00   18.00    --  111.00  61.00  90.00   26
 39  ω     31.00 105.00   1.00   18.00    --  111.00 -94.00 -90.00   74
 40  ω    119.00 178.00   1.00   18.00    --  111.00  59.00-100.79   59
 41  ω     85.00 111.00   1.00   18.00    --  111.00  60.00-131.54   26
 42  ω     85.00 111.00   1.00   18.00    --  111.00  61.00  90.00   26
 43  ω     89.00 121.00   1.00   18.00    --  111.00  45.00-150.00   32
 44  ω     85.00 111.00   1.00   18.00    --  111.00  61.00 120.00   26
 45  ω    125.00 165.00   1.00   18.00    --  111.00  61.00 -60.00   40
 46  ω     85.00 121.00   1.00   18.00    --  111.00  61.00 -60.00   36
 47  ω     89.00 169.00   1.00   18.00    --  111.00  45.00-180.00   80
 48  ω     87.00 113.00   1.00   18.00    --  111.00  54.00 -68.52   26
 49  ω     85.00 112.00   1.00   18.00    --  111.00  59.00-100.79   27
 50  ω     89.00 177.00   1.00   18.00    --  111.00  45.00   0.00   88
 51  ω     85.00 111.00   1.00   18.00    --  111.00  61.00-180.00   26
 52  ω     32.00 107.00   1.00   18.00    --  111.00 -94.00  60.00   75
 53  ω     85.00 173.00   1.00   18.00    --  111.00  61.00  60.00   88
 54  ω     86.00 111.00   1.00   18.00    --  111.00  56.00 -62.64   25
 55  ω     85.00 114.00   1.00   18.00    --  111.00  61.00 -90.00   29
 56  ω     84.00 110.00   1.00   18.00    --  111.00  66.00 -13.02   26
 57  ω     34.00 106.00   1.00   18.00    --  111.00-100.00  28.00   72
 58  ω     87.00 178.00   1.00   18.00    --  111.00  54.00 -36.99   91
 59  ω    113.00 178.00   1.00   18.00    --  111.00  72.00 112.49   65
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1155250000
_diffrn_orient_matrix_UB_12      -0.0486829000
_diffrn_orient_matrix_UB_13      0.0120940000
_diffrn_orient_matrix_UB_21      -0.0143951000
_diffrn_orient_matrix_UB_22      0.0186313000
_diffrn_orient_matrix_UB_23      0.0688552000
_diffrn_orient_matrix_UB_31      -0.0883236000
_diffrn_orient_matrix_UB_32      0.0702152000
_diffrn_orient_matrix_UB_33      -0.0226166000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14713
_reflns_number_total             16360
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.58a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.58a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.58a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT n/a (Sheldrick, 2015)'
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     845
_refine_ls_number_reflns         16360
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0356
_refine_ls_restrained_S_all      1.037
_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)+(0.0507P)²+1.0104P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0951
_refine_special_details          
'Crystal contains heavily disordered partly occupied dcm and/or hexane, which could not be modeled reasonably. Therefore, a solvent mask was applied, the solvent molecules were not added to sum formula and subsequent items, because between dcm and hexane could not be distinguished.,SQUEEZE'
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H2(0.024) H3(0.026) H6(0.03) H7(0.032) H8(0.03) H10(0.026)
 H11A(0.047) H11B(0.047) H11C(0.047) H12A(0.045) H12B(0.045) H12C(0.045)
 H13(0.03) H14A(0.048) H14B(0.048) H14C(0.048) H15A(0.05) H15B(0.05) H15C(0.05)
 H18(0.038) H19(0.042) H20(0.035) H22(0.035) H23A(0.063) H23B(0.063)
 H23C(0.063) H24A(0.058) H24B(0.058) H24C(0.058) H25(0.027) H26A(0.046)
 H26B(0.046) H26C(0.046) H27A(0.049) H27B(0.049) H27C(0.049) H30(0.032)
 H31(0.045) H32(0.055) H33(0.052) H34(0.036) H40(0.026) H41(0.024) H44(0.044)
 H45(0.047) H46(0.042) H48(0.036) H49A(0.059) H49B(0.059) H49C(0.059)
 H50A(0.064) H50B(0.064) H50C(0.064) H51(0.035) H52A(0.061) H52B(0.061)
 H52C(0.061) H53A(0.061) H53B(0.061) H53C(0.061) H56(0.026) H57(0.028)
 H58(0.026) H60(0.024) H61A(0.039) H61B(0.039) H61C(0.039) H62A(0.036)
 H62B(0.036) H62C(0.036) H63(0.025) H64A(0.044) H64B(0.044) H64C(0.044)
 H65A(0.056) H65B(0.056) H65C(0.056) H68(0.033) H69(0.045) H70(0.046)
 H71(0.042) H72(0.032)
 Fixed X: H2(0.212727) H3(0.186012) H6(-0.026049) H7(0.166024) H8(0.345231)
 H10(-0.082246) H11A(-0.079545) H11B(-0.222616) H11C(-0.153229) H12A(-0.207271)
 H12B(-0.268911) H12C(-0.156127) H13(0.352188) H14A(0.38734) H14B(0.515168)
 H14C(0.485371) H15A(0.503014) H15B(0.542607) H15C(0.426632) H18(0.28252)
 H19(0.124308) H20(-0.041283) H22(0.294901) H23A(0.401839) H23B(0.501177)
 H23C(0.465958) H24A(0.411952) H24B(0.427559) H24C(0.29541) H25(-0.1065) H26A(-
 0.045092) H26B(-0.128022) H26C(0.019144) H27A(-0.234509) H27B(-0.287164) H27C(-
 0.212527) H30(-0.181711) H31(-0.35712) H32(-0.341541) H33(-0.148348)
 H34(0.027179) H40(0.304473) H41(0.29086) H44(0.232476) H45(0.40889)
 H46(0.568087) H48(0.176272) H49A(0.205881) H49B(0.05848) H49C(0.116669)
 H50A(0.0349) H50B(-0.022793) H50C(0.074562) H51(0.587231) H52A(0.73624)
 H52B(0.788304) H52C(0.741794) H53A(0.480161) H53B(0.627908) H53C(0.572379)
 H56(0.207589) H57(0.408827) H58(0.588565) H60(0.134528) H61A(0.021355) H61B(-
 0.035941) H61C(0.085497) H62A(0.125426) H62B(-0.01344) H62C(0.067738)
 H63(0.58954) H64A(0.690202) H64B(0.79001) H64C(0.752788) H65A(0.676963)
 H65B(0.728985) H65C(0.585506) H68(0.539945) H69(0.440429) H70(0.223465)
 H71(0.104235) H72(0.20133)
 Fixed Y: H2(0.508047) H3(0.528793) H6(0.607766) H7(0.628116) H8(0.647357)
 H10(0.605838) H11A(0.48629) H11B(0.520863) H11C(0.523672) H12A(0.665033)
 H12B(0.663394) H12C(0.717218) H13(0.662438) H14A(0.764022) H14B(0.730922)
 H14C(0.707988) H15A(0.570506) H15B(0.588734) H15C(0.53705) H18(0.786042)
 H19(0.769074) H20(0.693354) H22(0.710767) H23A(0.617676) H23B(0.668776)
 H23C(0.682947) H24A(0.818936) H24B(0.80883) H24C(0.842162) H25(0.614533)
 H26A(0.529129) H26B(0.499919) H26C(0.512594) H27A(0.695635) H27B(0.613677)
 H27C(0.63131) H30(0.700152) H31(0.752674) H32(0.861861) H33(0.919104)
 H34(0.868015) H40(0.034658) H41(0.026021) H44(0.266994) H45(0.225638)
 H46(0.145531) H48(0.220303) H49A(0.347899) H49B(0.335179) H49C(0.339147)
 H50A(0.21129) H50B(0.205691) H50C(0.139629) H51(0.087045) H52A(0.094644)
 H52B(0.066702) H52C(0.153876) H53A(-0.008394) H53B(-0.033555) H53C(-0.001836)
 H56(0.174709) H57(0.170322) H58(0.150434) H60(0.167295) H61A(0.212194)
 H61B(0.230341) H61C(0.271762) H62A(0.042539) H62B(0.084606) H62C(0.075134)
 H63(0.12622) H64A(0.224311) H64B(0.160081) H64C(0.160924) H65A(0.029409)
 H65B(0.022451) H65C(0.004913) H68(0.332684) H69(0.424249) H70(0.457503)
 H71(0.394334) H72(0.300632)
 Fixed Z: H2(0.285486) H3(0.16865) H6(0.4832) H7(0.52431) H8(0.457763)
 H10(0.31663) H11A(0.380978) H11B(0.372592) H11C(0.437654) H12A(0.4236)
 H12B(0.356299) H12C(0.361284) H13(0.286364) H14A(0.345139) H14B(0.312788)
 H14C(0.387472) H15A(0.380759) H15B(0.306668) H15C(0.328772) H18(0.017242) H19(-
 0.050529) H20(-0.01419) H22(0.183105) H23A(0.1268) H23B(0.152437)
 H23C(0.078886) H24A(0.090469) H24B(0.166004) H24C(0.136209) H25(0.146809)
 H26A(0.043459) H26B(0.106014) H26C(0.111366) H27A(0.069285) H27B(0.090961)
 H27C(0.023665) H30(0.2345) H31(0.177041) H32(0.103585) H33(0.086849)
 H34(0.144876) H40(0.265873) H41(0.383136) H44(0.082574) H45(0.024298)
 H46(0.074046) H48(0.252062) H49A(0.206988) H49B(0.221217) H49C(0.149862)
 H50A(0.141618) H50B(0.213145) H50C(0.192888) H51(0.24281) H52A(0.126135)
 H52B(0.195843) H52C(0.17586) H53A(0.20289) H53B(0.208952) H53C(0.140614)
 H56(0.563416) H57(0.603723) H58(0.538536) H60(0.400928) H61A(0.516414)
 H61B(0.446908) H61C(0.463028) H62A(0.455992) H62B(0.455694) H62C(0.518544)
 H63(0.372987) H64A(0.414883) H64B(0.39351) H64C(0.467464) H65A(0.484237)
 H65B(0.413055) H65C(0.433744) H68(0.396633) H69(0.454197) H70(0.44477)
 H71(0.381753) H72(0.326034)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
As1 As 0.12449(2) 0.80085(2) 0.29317(2) 0.01934(6) Uani 1 1 d . . . . .
Fe1 Fe 0.03395(3) 0.92445(2) 0.30176(2) 0.01871(7) Uani 1 1 d . . . . .
O1 O -0.22360(14) 0.87310(10) 0.29827(8) 0.0318(3) Uani 1 1 d . . . . .
O2 O -0.0604(2) 1.07873(10) 0.32108(9) 0.0434(4) Uani 1 1 d . . . . .
O3 O 0.17313(19) 0.97632(10) 0.18311(8) 0.0411(4) Uani 1 1 d . . . . .
O4 O 0.18710(15) 0.90372(9) 0.41614(7) 0.0288(3) Uani 1 1 d . . . . .
N1 N 0.13846(14) 0.62011(9) 0.28388(7) 0.0162(3) Uani 1 1 d . . . . .
N2 N 0.11182(15) 0.63810(9) 0.18175(7) 0.0179(3) Uani 1 1 d . . . . .
C1 C 0.09620(16) 0.67264(10) 0.23513(8) 0.0164(3) Uani 1 1 d . . . . .
C2 C 0.17976(18) 0.55338(11) 0.26096(9) 0.0204(4) Uani 1 1 d . . . . .
H2 H 0.212727 0.508047 0.285486 0.024 Uiso 1 1 calc R U . . .
C3 C 0.16463(19) 0.56449(11) 0.19733(9) 0.0215(4) Uani 1 1 d . . . . .
H3 H 0.186012 0.528793 0.168650 0.026 Uiso 1 1 calc R U . . .
C4 C 0.14430(18) 0.62636(10) 0.35112(8) 0.0178(3) Uani 1 1 d . . . . .
C5 C 0.03480(18) 0.61488(10) 0.38972(9) 0.0195(4) Uani 1 1 d . . . . .
C6 C 0.0461(2) 0.61564(12) 0.45524(9) 0.0247(4) Uani 1 1 d . . . . .
H6 H -0.026049 0.607766 0.483200 0.030 Uiso 1 1 calc R U . . .
C7 C 0.1605(2) 0.62768(12) 0.47976(9) 0.0270(4) Uani 1 1 d . . . . .
H7 H 0.166024 0.628116 0.524310 0.032 Uiso 1 1 calc R U . . .
C8 C 0.2673(2) 0.63913(12) 0.44006(9) 0.0250(4) Uani 1 1 d . . . . .
H8 H 0.345231 0.647357 0.457763 0.030 Uiso 1 1 calc R U . . .
C9 C 0.26189(18) 0.63872(11) 0.37431(9) 0.0204(4) Uani 1 1 d . . . . .
C10 C -0.09300(18) 0.60396(11) 0.36394(9) 0.0219(4) Uani 1 1 d . . . . .
H10 H -0.082246 0.605838 0.316630 0.026 Uiso 1 1 calc R U . . .
C11 C -0.1415(2) 0.52676(13) 0.39125(11) 0.0310(5) Uani 1 1 d . . . . .
H11A H -0.079545 0.486290 0.380978 0.047 Uiso 1 1 calc R U . . .
H11B H -0.222616 0.520863 0.372592 0.047 Uiso 1 1 calc R U . . .
H11C H -0.153229 0.523672 0.437654 0.047 Uiso 1 1 calc R U . . .
C12 C -0.1901(2) 0.66818(13) 0.37750(11) 0.0297(4) Uani 1 1 d . . . . .
H12A H -0.207271 0.665033 0.423600 0.045 Uiso 1 1 calc R U . . .
H12B H -0.268911 0.663394 0.356299 0.045 Uiso 1 1 calc R U . . .
H12C H -0.156127 0.717218 0.361284 0.045 Uiso 1 1 calc R U . . .
C13 C 0.37948(19) 0.65176(12) 0.33148(9) 0.0249(4) Uani 1 1 d . . . . .
H13 H 0.352188 0.662438 0.286364 0.030 Uiso 1 1 calc R U . . .
C14 C 0.4480(2) 0.71976(13) 0.34547(12) 0.0323(5) Uani 1 1 d . . . . .
H14A H 0.387340 0.764022 0.345139 0.048 Uiso 1 1 calc R U . . .
H14B H 0.515168 0.730922 0.312788 0.048 Uiso 1 1 calc R U . . .
H14C H 0.485371 0.707988 0.387472 0.048 Uiso 1 1 calc R U . . .
C15 C 0.4712(2) 0.58057(14) 0.33746(12) 0.0333(5) Uani 1 1 d . . . . .
H15A H 0.503014 0.570506 0.380759 0.050 Uiso 1 1 calc R U . . .
H15B H 0.542607 0.588734 0.306668 0.050 Uiso 1 1 calc R U . . .
H15C H 0.426632 0.537050 0.328772 0.050 Uiso 1 1 calc R U . . .
C16 C 0.11125(18) 0.67641(11) 0.11655(8) 0.0188(3) Uani 1 1 d . . . . .
C17 C 0.21382(19) 0.72005(12) 0.09601(9) 0.0245(4) Uani 1 1 d . . . . .
C18 C 0.2154(2) 0.75494(14) 0.03275(10) 0.0315(5) Uani 1 1 d . . . . .
H18 H 0.282520 0.786042 0.017242 0.038 Uiso 1 1 calc R U . . .
C19 C 0.1214(2) 0.74501(14) -0.00757(10) 0.0353(5) Uani 1 1 d . . . . .
H19 H 0.124308 0.769074 -0.050529 0.042 Uiso 1 1 calc R U . . .
C20 C 0.0225(2) 0.70005(13) 0.01427(9) 0.0294(4) Uani 1 1 d . . . . .
H20 H -0.041283 0.693354 -0.014190 0.035 Uiso 1 1 calc R U . . .
C21 C 0.01471(19) 0.66462(11) 0.07693(9) 0.0216(4) Uani 1 1 d . . . . .
C22 C 0.3241(2) 0.72571(13) 0.13781(10) 0.0292(4) Uani 1 1 d . . . . .
H22 H 0.294901 0.710767 0.183105 0.035 Uiso 1 1 calc R U . . .
C23 C 0.4331(2) 0.66861(16) 0.12261(14) 0.0422(6) Uani 1 1 d . . . . .
H23A H 0.401839 0.617676 0.126800 0.063 Uiso 1 1 calc R U . . .
H23B H 0.501177 0.668776 0.152437 0.063 Uiso 1 1 calc R U . . .
H23C H 0.465958 0.682947 0.078886 0.063 Uiso 1 1 calc R U . . .
C24 C 0.3688(2) 0.80613(15) 0.13211(13) 0.0389(5) Uani 1 1 d . . . . .
H24A H 0.411952 0.818936 0.090469 0.058 Uiso 1 1 calc R U . . .
H24B H 0.427559 0.808830 0.166004 0.058 Uiso 1 1 calc R U . . .
H24C H 0.295410 0.842162 0.136209 0.058 Uiso 1 1 calc R U . . .
C25 C -0.09275(19) 0.61389(12) 0.09989(9) 0.0227(4) Uani 1 1 d . . . . .
H25 H -0.106500 0.614533 0.146809 0.027 Uiso 1 1 calc R U . . .
C26 C -0.0586(2) 0.53143(13) 0.08922(11) 0.0309(4) Uani 1 1 d . . . . .
H26A H -0.045092 0.529129 0.043459 0.046 Uiso 1 1 calc R U . . .
H26B H -0.128022 0.499919 0.106014 0.046 Uiso 1 1 calc R U . . .
H26C H 0.019144 0.512594 0.111366 0.046 Uiso 1 1 calc R U . . .
C27 C -0.2180(2) 0.64107(14) 0.06809(11) 0.0327(5) Uani 1 1 d . . . . .
H27A H -0.234509 0.695635 0.069285 0.049 Uiso 1 1 calc R U . . .
H27B H -0.287164 0.613677 0.090961 0.049 Uiso 1 1 calc R U . . .
H27C H -0.212527 0.631310 0.023665 0.049 Uiso 1 1 calc R U . . .
C28 C 0.04734(17) 0.75000(10) 0.23742(8) 0.0177(3) Uani 1 1 d . . . . .
C29 C -0.05987(18) 0.77979(11) 0.19629(9) 0.0196(4) Uani 1 1 d . . . . .
C30 C -0.17479(19) 0.74512(13) 0.20495(10) 0.0263(4) Uani 1 1 d . . . . .
H30 H -0.181711 0.700152 0.234500 0.032 Uiso 1 1 calc R U . . .
C31 C -0.2789(2) 0.77617(15) 0.17050(13) 0.0375(5) Uani 1 1 d . . . . .
H31 H -0.357120 0.752674 0.177041 0.045 Uiso 1 1 calc R U . . .
C32 C -0.2698(3) 0.84074(16) 0.12691(14) 0.0458(7) Uani 1 1 d . . . . .
H32 H -0.341541 0.861861 0.103585 0.055 Uiso 1 1 calc R U . . .
C33 C -0.1553(3) 0.87484(14) 0.11721(13) 0.0436(6) Uani 1 1 d . . . . .
H33 H -0.148348 0.919104 0.086849 0.052 Uiso 1 1 calc R U . . .
C34 C -0.0510(2) 0.84444(12) 0.15174(10) 0.0298(4) Uani 1 1 d . . . . .
H34 H 0.027179 0.868015 0.144876 0.036 Uiso 1 1 calc R U . . .
C35 C -0.1225(2) 0.89188(12) 0.29868(9) 0.0239(4) Uani 1 1 d . . . . .
C36 C -0.0247(2) 1.01860(12) 0.31405(9) 0.0275(4) Uani 1 1 d . . . . .
C37 C 0.1155(2) 0.95519(12) 0.22853(10) 0.0273(4) Uani 1 1 d . . . . .
C38 C 0.12488(19) 0.91115(11) 0.37208(9) 0.0228(4) Uani 1 1 d . . . . .
As2 As 0.58674(2) 0.26511(2) 0.25961(2) 0.01890(5) Uani 1 1 d . . . A 8
Fe2 Fe 0.66556(3) 0.38754(2) 0.24500(2) 0.02022(7) Uani 1 1 d . . . A 8
O5 O 0.74194(19) 0.54440(10) 0.22736(9) 0.0440(4) Uani 1 1 d . . . A 8
O6 O 0.80722(17) 0.34130(10) 0.13226(8) 0.0366(4) Uani 1 1 d . . . A 8
O7 O 0.8116(2) 0.34702(11) 0.36071(9) 0.0519(5) Uani 1 1 d . . . A 8
O8 O 0.39692(16) 0.44054(9) 0.23809(8) 0.0328(3) Uani 1 1 d . . . A 8
N3 N 0.37276(15) 0.14187(9) 0.26668(7) 0.0191(3) Uani 1 1 d . . . A 8
N4 N 0.35868(14) 0.13468(9) 0.36957(7) 0.0163(3) Uani 1 1 d . . . A 8
C39 C 0.39237(17) 0.18069(10) 0.31572(8) 0.0167(3) Uani 1 1 d . . . A 8
C40 C 0.32652(19) 0.07218(11) 0.29031(9) 0.0215(4) Uani 1 1 d . . . A 8
H40 H 0.304473 0.034658 0.265873 0.026 Uiso 1 1 calc R U . A 8
C41 C 0.31870(18) 0.06761(11) 0.35402(9) 0.0201(4) Uani 1 1 d . . . A 8
H41 H 0.290860 0.026021 0.383136 0.024 Uiso 1 1 calc R U . A 8
C42 C 0.38460(19) 0.16724(11) 0.19862(9) 0.0216(4) Uani 1 1 d . . . A 8
C43 C 0.2846(2) 0.21292(13) 0.16981(10) 0.0267(4) Uani 1 1 d . . . A 8
C44 C 0.2972(2) 0.23466(15) 0.10387(11) 0.0364(5) Uani 1 1 d . . . A 8
H44 H 0.232476 0.266994 0.082574 0.044 Uiso 1 1 calc R U . A 8
C45 C 0.4023(3) 0.20992(16) 0.06900(10) 0.0396(6) Uani 1 1 d . . . A 8
H45 H 0.408890 0.225638 0.024298 0.047 Uiso 1 1 calc R U . A 8
C46 C 0.4973(2) 0.16268(15) 0.09868(10) 0.0353(5) Uani 1 1 d . . . A 8
H46 H 0.568087 0.145531 0.074046 0.042 Uiso 1 1 calc R U . A 8
C47 C 0.4909(2) 0.13971(12) 0.16453(9) 0.0247(4) Uani 1 1 d . . . A 8
C48 C 0.1637(2) 0.23618(13) 0.20548(10) 0.0301(4) Uani 1 1 d . . . A 8
H48 H 0.176272 0.220303 0.252062 0.036 Uiso 1 1 calc R U . A 8
C49 C 0.1335(2) 0.32239(15) 0.19493(13) 0.0392(5) Uani 1 1 d . . . A 8
H49A H 0.205881 0.347899 0.206988 0.059 Uiso 1 1 calc R U . A 8
H49B H 0.058480 0.335179 0.221217 0.059 Uiso 1 1 calc R U . A 8
H49C H 0.116669 0.339147 0.149862 0.059 Uiso 1 1 calc R U . A 8
C50 C 0.0526(2) 0.19443(17) 0.18658(13) 0.0426(6) Uani 1 1 d . . . A 8
H50A H 0.034900 0.211290 0.141618 0.064 Uiso 1 1 calc R U . A 8
H50B H -0.022793 0.205691 0.213145 0.064 Uiso 1 1 calc R U . A 8
H50C H 0.074562 0.139629 0.192888 0.064 Uiso 1 1 calc R U . A 8
C51 C 0.5925(2) 0.08414(13) 0.19598(10) 0.0293(4) Uani 1 1 d . . . A 8
H51 H 0.587231 0.087045 0.242810 0.035 Uiso 1 1 calc R U . A 8
C52 C 0.7267(2) 0.10139(17) 0.17124(12) 0.0407(6) Uani 1 1 d . . . A 8
H52A H 0.736240 0.094644 0.126135 0.061 Uiso 1 1 calc R U . A 8
H52B H 0.788304 0.066702 0.195843 0.061 Uiso 1 1 calc R U . A 8
H52C H 0.741794 0.153876 0.175860 0.061 Uiso 1 1 calc R U . A 8
C53 C 0.5658(3) 0.00264(14) 0.18622(12) 0.0403(5) Uani 1 1 d . . . A 8
H53A H 0.480161 -0.008394 0.202890 0.061 Uiso 1 1 calc R U . A 8
H53B H 0.627908 -0.033555 0.208952 0.061 Uiso 1 1 calc R U . A 8
H53C H 0.572379 -0.001836 0.140614 0.061 Uiso 1 1 calc R U . A 8
C54 C 0.37304(17) 0.14709(10) 0.43501(8) 0.0164(3) Uani 1 1 d . . . A 8
C55 C 0.26308(17) 0.15904(10) 0.47270(8) 0.0180(3) Uani 1 1 d . . . A 8
C56 C 0.27989(19) 0.16705(11) 0.53622(9) 0.0215(4) Uani 1 1 d . . . A 8
H56 H 0.207589 0.174709 0.563416 0.026 Uiso 1 1 calc R U . A 8
C57 C 0.3996(2) 0.16406(12) 0.56044(9) 0.0237(4) Uani 1 1 d . . . A 8
H57 H 0.408827 0.170322 0.603723 0.028 Uiso 1 1 calc R U . A 8
C58 C 0.50673(18) 0.15190(11) 0.52154(9) 0.0219(4) Uani 1 1 d . . . A 8
H58 H 0.588565 0.150434 0.538536 0.026 Uiso 1 1 calc R U . A 8
C59 C 0.49568(17) 0.14185(10) 0.45806(8) 0.0176(3) Uani 1 1 d . . . A 8
C60 C 0.12951(17) 0.15985(11) 0.44862(9) 0.0200(4) Uani 1 1 d . . . A 8
H60 H 0.134528 0.167295 0.400928 0.024 Uiso 1 1 calc R U . A 8
C61 C 0.04221(19) 0.22437(12) 0.47074(10) 0.0262(4) Uani 1 1 d . . . A 8
H61A H 0.021355 0.212194 0.516414 0.039 Uiso 1 1 calc R U . A 8
H61B H -0.035941 0.230341 0.446908 0.039 Uiso 1 1 calc R U . A 8
H61C H 0.085497 0.271762 0.463028 0.039 Uiso 1 1 calc R U . A 8
C62 C 0.07211(19) 0.08363(11) 0.47181(10) 0.0237(4) Uani 1 1 d . . . A 8
H62A H 0.125426 0.042539 0.455992 0.036 Uiso 1 1 calc R U . A 8
H62B H -0.013440 0.084606 0.455694 0.036 Uiso 1 1 calc R U . A 8
H62C H 0.067738 0.075134 0.518544 0.036 Uiso 1 1 calc R U . A 8
C63 C 0.61275(17) 0.12014(11) 0.41872(9) 0.0209(4) Uani 1 1 d . . . A 8
H63 H 0.589540 0.126220 0.372987 0.025 Uiso 1 1 calc R U . A 8
C64 C 0.72118(19) 0.17093(13) 0.42413(11) 0.0290(4) Uani 1 1 d . . . A 8
H64A H 0.690202 0.224311 0.414883 0.044 Uiso 1 1 calc R U . A 8
H64B H 0.790010 0.160081 0.393510 0.044 Uiso 1 1 calc R U . A 8
H64C H 0.752788 0.160924 0.467464 0.044 Uiso 1 1 calc R U . A 8
C65 C 0.6548(2) 0.03674(13) 0.43929(13) 0.0376(5) Uani 1 1 d . . . A 8
H65A H 0.676963 0.029409 0.484237 0.056 Uiso 1 1 calc R U . A 8
H65B H 0.728985 0.022451 0.413055 0.056 Uiso 1 1 calc R U . A 8
H65C H 0.585506 0.004913 0.433744 0.056 Uiso 1 1 calc R U . A 8
C66 C 0.44457(18) 0.25414(10) 0.31289(8) 0.0181(3) Uani 1 1 d . . . A 8
C67 C 0.38154(19) 0.30858(11) 0.35337(9) 0.0213(4) Uani 1 1 d . . . A 8
C68 C 0.4515(2) 0.34522(12) 0.39305(9) 0.0275(4) Uani 1 1 d . . . A 8
H68 H 0.539945 0.332684 0.396633 0.033 Uiso 1 1 calc R U . A 8
C69 C 0.3922(3) 0.39993(14) 0.42730(11) 0.0377(5) Uani 1 1 d . . . A 8
H69 H 0.440429 0.424249 0.454197 0.045 Uiso 1 1 calc R U . A 8
C70 C 0.2631(3) 0.41911(13) 0.42237(11) 0.0384(6) Uani 1 1 d . . . A 8
H70 H 0.223465 0.457503 0.444770 0.046 Uiso 1 1 calc R U . A 8
C71 C 0.1928(2) 0.38201(13) 0.38472(11) 0.0349(5) Uani 1 1 d . . . A 8
H71 H 0.104235 0.394334 0.381753 0.042 Uiso 1 1 calc R U . A 8
C72 C 0.2511(2) 0.32658(12) 0.35101(10) 0.0270(4) Uani 1 1 d . . . A 8
H72 H 0.201330 0.300632 0.326034 0.032 Uiso 1 1 calc R U . A 8
C73 C 0.7138(2) 0.48306(13) 0.23289(10) 0.0300(5) Uani 1 1 d . . . A 8
C74 C 0.75176(19) 0.35815(12) 0.17620(9) 0.0235(4) Uani 1 1 d . . . A 8
C75 C 0.7521(2) 0.36243(13) 0.31606(10) 0.0323(5) Uani 1 1 d . . . A 8
C76 C 0.5021(2) 0.41905(11) 0.24214(9) 0.0256(4) Uani 1 1 d . . . A 8


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As1 Fe1 2.3674(4) . ?
As1 C28 1.8395(18) . ?
Fe1 C35 1.799(2) . ?
Fe1 C36 1.798(2) . ?
Fe1 C37 1.777(2) . ?
Fe1 C38 1.789(2) . ?
O1 C35 1.145(3) . ?
O2 C36 1.139(3) . ?
O3 C37 1.147(3) . ?
O4 C38 1.154(3) . ?
N1 C1 1.361(2) . ?
N1 C2 1.383(2) . ?
N1 C4 1.450(2) . ?
N2 C1 1.361(2) . ?
N2 C3 1.390(3) . ?
N2 C16 1.452(2) . ?
C1 C28 1.445(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.350(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(3) . ?
C4 C9 1.401(3) . ?
C5 C6 1.401(3) . ?
C5 C10 1.517(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.381(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.387(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.399(3) . ?
C9 C13 1.517(3) . ?
C10 H10 1.0000 . ?
C10 C11 1.530(3) . ?
C10 C12 1.532(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.527(3) . ?
C13 C15 1.536(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.398(3) . ?
C16 C21 1.397(3) . ?
C17 C18 1.396(3) . ?
C17 C22 1.514(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.378(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.387(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.389(3) . ?
C21 C25 1.523(3) . ?
C22 H22 1.0000 . ?
C22 C23 1.536(3) . ?
C22 C24 1.529(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.535(3) . ?
C25 C27 1.530(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.484(3) . ?
C29 C30 1.396(3) . ?
C29 C34 1.389(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.387(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.377(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.388(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.387(3) . ?
C34 H34 0.9500 . ?
As2 Fe2 2.3676(3) . ?
As2 C66 1.8434(18) . ?
Fe2 C73 1.794(2) . ?
Fe2 C74 1.805(2) . ?
Fe2 C75 1.784(2) . ?
Fe2 C76 1.780(2) . ?
O5 C73 1.143(3) . ?
O6 C74 1.142(3) . ?
O7 C75 1.150(3) . ?
O8 C76 1.154(3) . ?
N3 C39 1.359(2) . ?
N3 C40 1.387(2) . ?
N3 C42 1.452(2) . ?
N4 C39 1.357(2) . ?
N4 C41 1.384(2) . ?
N4 C54 1.451(2) . ?
C39 C66 1.450(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.340(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.397(3) . ?
C42 C47 1.405(3) . ?
C43 C44 1.399(3) . ?
C43 C48 1.517(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.387(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.379(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.398(3) . ?
C47 C51 1.519(3) . ?
C48 H48 1.0000 . ?
C48 C49 1.535(3) . ?
C48 C50 1.533(3) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51 1.0000 . ?
C51 C52 1.528(3) . ?
C51 C53 1.544(3) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.401(3) . ?
C54 C59 1.399(3) . ?
C55 C56 1.394(3) . ?
C55 C60 1.523(3) . ?
C56 H56 0.9500 . ?
C56 C57 1.383(3) . ?
C57 H57 0.9500 . ?
C57 C58 1.393(3) . ?
C58 H58 0.9500 . ?
C58 C59 1.394(3) . ?
C59 C63 1.518(3) . ?
C60 H60 1.0000 . ?
C60 C61 1.535(3) . ?
C60 C62 1.536(3) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63 1.0000 . ?
C63 C64 1.530(3) . ?
C63 C65 1.530(3) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C67 1.488(3) . ?
C67 C68 1.402(3) . ?
C67 C72 1.395(3) . ?
C68 H68 0.9500 . ?
C68 C69 1.394(3) . ?
C69 H69 0.9500 . ?
C69 C70 1.388(4) . ?
C70 H70 0.9500 . ?
C70 C71 1.379(4) . ?
C71 H71 0.9500 . ?
C71 C72 1.393(3) . ?
C72 H72 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C28 As1 Fe1 115.11(6) . . ?
C35 Fe1 As1 90.30(7) . . ?
C36 Fe1 As1 174.68(7) . . ?
C36 Fe1 C35 93.47(10) . . ?
C37 Fe1 As1 87.32(7) . . ?
C37 Fe1 C35 118.11(9) . . ?
C37 Fe1 C36 94.20(10) . . ?
C37 Fe1 C38 116.78(10) . . ?
C38 Fe1 As1 81.84(6) . . ?
C38 Fe1 C35 123.99(9) . . ?
C38 Fe1 C36 92.94(9) . . ?
C1 N1 C2 109.92(15) . . ?
C1 N1 C4 129.48(16) . . ?
C2 N1 C4 120.60(15) . . ?
C1 N2 C3 109.84(15) . . ?
C1 N2 C16 125.61(16) . . ?
C3 N2 C16 122.16(15) . . ?
N1 C1 N2 105.80(16) . . ?
N1 C1 C28 128.42(16) . . ?
N2 C1 C28 125.77(16) . . ?
N1 C2 H2 126.3 . . ?
C3 C2 N1 107.45(17) . . ?
C3 C2 H2 126.3 . . ?
N2 C3 H3 126.5 . . ?
C2 C3 N2 106.98(17) . . ?
C2 C3 H3 126.5 . . ?
C5 C4 N1 118.27(16) . . ?
C5 C4 C9 123.77(17) . . ?
C9 C4 N1 117.83(16) . . ?
C4 C5 C6 116.85(18) . . ?
C4 C5 C10 123.39(16) . . ?
C6 C5 C10 119.75(17) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 120.95(19) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.75(18) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.83(19) . . ?
C9 C8 H8 119.6 . . ?
C4 C9 C13 122.96(17) . . ?
C8 C9 C4 116.85(18) . . ?
C8 C9 C13 120.19(18) . . ?
C5 C10 H10 108.0 . . ?
C5 C10 C11 111.58(17) . . ?
C5 C10 C12 110.71(17) . . ?
C11 C10 H10 108.0 . . ?
C11 C10 C12 110.52(17) . . ?
C12 C10 H10 108.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13 107.9 . . ?
C9 C13 C14 112.19(18) . . ?
C9 C13 C15 110.96(17) . . ?
C14 C13 H13 107.9 . . ?
C14 C13 C15 109.82(17) . . ?
C15 C13 H13 107.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N2 116.82(17) . . ?
C21 C16 N2 119.46(16) . . ?
C21 C16 C17 123.60(17) . . ?
C16 C17 C22 122.72(18) . . ?
C18 C17 C16 116.88(19) . . ?
C18 C17 C22 120.26(19) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.1(2) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.28(19) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 119.3 . . ?
C19 C20 C21 121.3(2) . . ?
C21 C20 H20 119.3 . . ?
C16 C21 C25 122.40(17) . . ?
C20 C21 C16 116.79(18) . . ?
C20 C21 C25 120.79(18) . . ?
C17 C22 H22 107.6 . . ?
C17 C22 C23 109.50(19) . . ?
C17 C22 C24 112.98(19) . . ?
C23 C22 H22 107.6 . . ?
C24 C22 H22 107.6 . . ?
C24 C22 C23 111.32(19) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25 107.8 . . ?
C21 C25 C26 111.44(17) . . ?
C21 C25 C27 113.02(18) . . ?
C26 C25 H25 107.8 . . ?
C27 C25 H25 107.8 . . ?
C27 C25 C26 108.85(17) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C1 C28 As1 115.53(13) . . ?
C1 C28 C29 117.67(16) . . ?
C29 C28 As1 126.78(14) . . ?
C30 C29 C28 119.61(18) . . ?
C34 C29 C28 121.29(18) . . ?
C34 C29 C30 118.98(19) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.1(2) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.6(2) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 120.2 . . ?
C31 C32 C33 119.6(2) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.2(2) . . ?
C34 C33 H33 119.9 . . ?
C29 C34 H34 119.8 . . ?
C33 C34 C29 120.5(2) . . ?
C33 C34 H34 119.8 . . ?
O1 C35 Fe1 177.37(19) . . ?
O2 C36 Fe1 178.9(2) . . ?
O3 C37 Fe1 176.3(2) . . ?
O4 C38 Fe1 177.54(18) . . ?
C66 As2 Fe2 115.16(6) . . ?
C73 Fe2 As2 175.86(8) . . ?
C73 Fe2 C74 96.03(9) . . ?
C74 Fe2 As2 85.71(6) . . ?
C75 Fe2 As2 89.56(7) . . ?
C75 Fe2 C73 93.26(10) . . ?
C75 Fe2 C74 112.04(11) . . ?
C76 Fe2 As2 83.82(6) . . ?
C76 Fe2 C73 92.07(10) . . ?
C76 Fe2 C74 121.49(9) . . ?
C76 Fe2 C75 125.22(11) . . ?
C39 N3 C40 109.76(15) . . ?
C39 N3 C42 128.56(16) . . ?
C40 N3 C42 121.47(16) . . ?
C39 N4 C41 109.90(15) . . ?
C39 N4 C54 127.24(15) . . ?
C41 N4 C54 122.55(15) . . ?
N3 C39 C66 128.22(16) . . ?
N4 C39 N3 105.70(15) . . ?
N4 C39 C66 126.00(16) . . ?
N3 C40 H40 126.4 . . ?
C41 C40 N3 107.27(16) . . ?
C41 C40 H40 126.4 . . ?
N4 C41 H41 126.3 . . ?
C40 C41 N4 107.36(16) . . ?
C40 C41 H41 126.3 . . ?
C43 C42 N3 117.96(18) . . ?
C43 C42 C47 123.48(18) . . ?
C47 C42 N3 118.36(18) . . ?
C42 C43 C44 116.6(2) . . ?
C42 C43 C48 123.62(18) . . ?
C44 C43 C48 119.7(2) . . ?
C43 C44 H44 119.4 . . ?
C45 C44 C43 121.3(2) . . ?
C45 C44 H44 119.4 . . ?
C44 C45 H45 119.7 . . ?
C46 C45 C44 120.5(2) . . ?
C46 C45 H45 119.7 . . ?
C45 C46 H46 119.6 . . ?
C45 C46 C47 120.8(2) . . ?
C47 C46 H46 119.6 . . ?
C42 C47 C51 122.57(17) . . ?
C46 C47 C42 117.1(2) . . ?
C46 C47 C51 120.2(2) . . ?
C43 C48 H48 107.8 . . ?
C43 C48 C49 112.23(19) . . ?
C43 C48 C50 110.2(2) . . ?
C49 C48 H48 107.8 . . ?
C50 C48 H48 107.8 . . ?
C50 C48 C49 110.9(2) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C47 C51 H51 108.1 . . ?
C47 C51 C52 113.2(2) . . ?
C47 C51 C53 109.41(19) . . ?
C52 C51 H51 108.1 . . ?
C52 C51 C53 109.9(2) . . ?
C53 C51 H51 108.1 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 N4 118.19(16) . . ?
C59 C54 N4 118.11(16) . . ?
C59 C54 C55 123.58(17) . . ?
C54 C55 C60 123.47(16) . . ?
C56 C55 C54 116.81(17) . . ?
C56 C55 C60 119.65(17) . . ?
C55 C56 H56 119.3 . . ?
C57 C56 C55 121.38(18) . . ?
C57 C56 H56 119.3 . . ?
C56 C57 H57 119.9 . . ?
C56 C57 C58 120.17(18) . . ?
C58 C57 H57 119.9 . . ?
C57 C58 H58 119.5 . . ?
C57 C58 C59 121.00(18) . . ?
C59 C58 H58 119.5 . . ?
C54 C59 C63 122.85(16) . . ?
C58 C59 C54 117.02(17) . . ?
C58 C59 C63 119.95(17) . . ?
C55 C60 H60 108.5 . . ?
C55 C60 C61 111.91(16) . . ?
C55 C60 C62 110.17(16) . . ?
C61 C60 H60 108.5 . . ?
C61 C60 C62 109.25(15) . . ?
C62 C60 H60 108.5 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C59 C63 H63 108.2 . . ?
C59 C63 C64 112.03(17) . . ?
C59 C63 C65 109.59(16) . . ?
C64 C63 H63 108.2 . . ?
C65 C63 H63 108.2 . . ?
C65 C63 C64 110.61(18) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C39 C66 As2 113.34(13) . . ?
C39 C66 C67 117.71(15) . . ?
C67 C66 As2 128.92(13) . . ?
C68 C67 C66 121.26(19) . . ?
C72 C67 C66 120.57(18) . . ?
C72 C67 C68 118.13(19) . . ?
C67 C68 H68 119.8 . . ?
C69 C68 C67 120.5(2) . . ?
C69 C68 H68 119.8 . . ?
C68 C69 H69 119.8 . . ?
C70 C69 C68 120.5(2) . . ?
C70 C69 H69 119.8 . . ?
C69 C70 H70 120.3 . . ?
C71 C70 C69 119.5(2) . . ?
C71 C70 H70 120.3 . . ?
C70 C71 H71 119.8 . . ?
C70 C71 C72 120.3(2) . . ?
C72 C71 H71 119.8 . . ?
C67 C72 H72 119.5 . . ?
C71 C72 C67 121.0(2) . . ?
C71 C72 H72 119.5 . . ?
O5 C73 Fe2 177.29(19) . . ?
O6 C74 Fe2 178.34(18) . . ?
O7 C75 Fe2 177.7(2) . . ?
O8 C76 Fe2 177.61(18) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
As1 C28 C29 C30 -117.70(18) . . . . ?
As1 C28 C29 C34 58.4(2) . . . . ?
Fe1 As1 C28 C1 -175.86(11) . . . . ?
Fe1 As1 C28 C29 2.88(18) . . . . ?
N1 C1 C28 As1 36.7(2) . . . . ?
N1 C1 C28 C29 -142.20(18) . . . . ?
N1 C2 C3 N2 -1.0(2) . . . . ?
N1 C4 C5 C6 175.33(17) . . . . ?
N1 C4 C5 C10 -6.3(3) . . . . ?
N1 C4 C9 C8 -175.55(17) . . . . ?
N1 C4 C9 C13 4.8(3) . . . . ?
N2 C1 C28 As1 -141.65(15) . . . . ?
N2 C1 C28 C29 39.5(3) . . . . ?
N2 C16 C17 C18 178.02(19) . . . . ?
N2 C16 C17 C22 2.3(3) . . . . ?
N2 C16 C21 C20 -177.15(18) . . . . ?
N2 C16 C21 C25 1.3(3) . . . . ?
C1 N1 C2 C3 0.7(2) . . . . ?
C1 N1 C4 C5 83.0(2) . . . . ?
C1 N1 C4 C9 -101.1(2) . . . . ?
C1 N2 C3 C2 0.9(2) . . . . ?
C1 N2 C16 C17 69.1(2) . . . . ?
C1 N2 C16 C21 -114.7(2) . . . . ?
C1 C28 C29 C30 61.0(2) . . . . ?
C1 C28 C29 C34 -122.9(2) . . . . ?
C2 N1 C1 N2 -0.13(19) . . . . ?
C2 N1 C1 C28 -178.71(17) . . . . ?
C2 N1 C4 C5 -97.2(2) . . . . ?
C2 N1 C4 C9 78.8(2) . . . . ?
C3 N2 C1 N1 -0.5(2) . . . . ?
C3 N2 C1 C28 178.15(17) . . . . ?
C3 N2 C16 C17 -91.6(2) . . . . ?
C3 N2 C16 C21 84.6(2) . . . . ?
C4 N1 C1 N2 179.76(17) . . . . ?
C4 N1 C1 C28 1.2(3) . . . . ?
C4 N1 C2 C3 -179.20(16) . . . . ?
C4 C5 C6 C7 0.4(3) . . . . ?
C4 C5 C10 C11 119.3(2) . . . . ?
C4 C5 C10 C12 -117.2(2) . . . . ?
C4 C9 C13 C14 132.4(2) . . . . ?
C4 C9 C13 C15 -104.3(2) . . . . ?
C5 C4 C9 C8 0.2(3) . . . . ?
C5 C4 C9 C13 -179.45(18) . . . . ?
C5 C6 C7 C8 -0.2(3) . . . . ?
C6 C5 C10 C11 -62.4(2) . . . . ?
C6 C5 C10 C12 61.2(2) . . . . ?
C6 C7 C8 C9 0.0(3) . . . . ?
C7 C8 C9 C4 0.1(3) . . . . ?
C7 C8 C9 C13 179.66(19) . . . . ?
C8 C9 C13 C14 -47.1(3) . . . . ?
C8 C9 C13 C15 76.1(2) . . . . ?
C9 C4 C5 C6 -0.4(3) . . . . ?
C9 C4 C5 C10 178.05(18) . . . . ?
C10 C5 C6 C7 -178.11(18) . . . . ?
C16 N2 C1 N1 -163.15(16) . . . . ?
C16 N2 C1 C28 15.5(3) . . . . ?
C16 N2 C3 C2 164.29(17) . . . . ?
C16 C17 C18 C19 -1.5(3) . . . . ?
C16 C17 C22 C23 96.2(2) . . . . ?
C16 C17 C22 C24 -139.1(2) . . . . ?
C16 C21 C25 C26 -89.7(2) . . . . ?
C16 C21 C25 C27 147.33(19) . . . . ?
C17 C16 C21 C20 -1.2(3) . . . . ?
C17 C16 C21 C25 177.19(19) . . . . ?
C17 C18 C19 C20 0.2(4) . . . . ?
C18 C17 C22 C23 -79.3(3) . . . . ?
C18 C17 C22 C24 45.4(3) . . . . ?
C18 C19 C20 C21 0.6(4) . . . . ?
C19 C20 C21 C16 -0.1(3) . . . . ?
C19 C20 C21 C25 -178.5(2) . . . . ?
C20 C21 C25 C26 88.6(2) . . . . ?
C20 C21 C25 C27 -34.3(3) . . . . ?
C21 C16 C17 C18 2.0(3) . . . . ?
C21 C16 C17 C22 -173.7(2) . . . . ?
C22 C17 C18 C19 174.3(2) . . . . ?
C28 C29 C30 C31 174.63(19) . . . . ?
C28 C29 C34 C33 -175.0(2) . . . . ?
C29 C30 C31 C32 0.8(3) . . . . ?
C30 C29 C34 C33 1.1(3) . . . . ?
C30 C31 C32 C33 0.3(4) . . . . ?
C31 C32 C33 C34 -0.7(4) . . . . ?
C32 C33 C34 C29 0.0(4) . . . . ?
C34 C29 C30 C31 -1.5(3) . . . . ?
As2 C66 C67 C68 -47.9(2) . . . . ?
As2 C66 C67 C72 129.78(17) . . . . ?
Fe2 As2 C66 C39 174.43(11) . . . . ?
Fe2 As2 C66 C67 -7.58(19) . . . . ?
N3 C39 C66 As2 -44.7(2) . . . . ?
N3 C39 C66 C67 137.0(2) . . . . ?
N3 C40 C41 N4 0.7(2) . . . . ?
N3 C42 C43 C44 -178.22(19) . . . . ?
N3 C42 C43 C48 -1.1(3) . . . . ?
N3 C42 C47 C46 177.52(19) . . . . ?
N3 C42 C47 C51 0.6(3) . . . . ?
N4 C39 C66 As2 131.68(16) . . . . ?
N4 C39 C66 C67 -46.6(3) . . . . ?
N4 C54 C55 C56 176.92(16) . . . . ?
N4 C54 C55 C60 -0.1(3) . . . . ?
N4 C54 C59 C58 -178.26(16) . . . . ?
N4 C54 C59 C63 -3.0(3) . . . . ?
C39 N3 C40 C41 -0.6(2) . . . . ?
C39 N3 C42 C43 -80.0(3) . . . . ?
C39 N3 C42 C47 105.0(2) . . . . ?
C39 N4 C41 C40 -0.5(2) . . . . ?
C39 N4 C54 C55 113.8(2) . . . . ?
C39 N4 C54 C59 -70.0(2) . . . . ?
C39 C66 C67 C68 130.04(19) . . . . ?
C39 C66 C67 C72 -52.3(2) . . . . ?
C40 N3 C39 N4 0.3(2) . . . . ?
C40 N3 C39 C66 177.26(18) . . . . ?
C40 N3 C42 C43 94.2(2) . . . . ?
C40 N3 C42 C47 -80.8(2) . . . . ?
C41 N4 C39 N3 0.2(2) . . . . ?
C41 N4 C39 C66 -176.94(18) . . . . ?
C41 N4 C54 C55 -73.2(2) . . . . ?
C41 N4 C54 C59 103.0(2) . . . . ?
C42 N3 C39 N4 174.97(18) . . . . ?
C42 N3 C39 C66 -8.0(3) . . . . ?
C42 N3 C40 C41 -175.73(18) . . . . ?
C42 C43 C44 C45 1.9(4) . . . . ?
C42 C43 C48 C49 127.4(2) . . . . ?
C42 C43 C48 C50 -108.5(2) . . . . ?
C42 C47 C51 C52 -140.0(2) . . . . ?
C42 C47 C51 C53 97.1(2) . . . . ?
C43 C42 C47 C46 2.8(3) . . . . ?
C43 C42 C47 C51 -174.1(2) . . . . ?
C43 C44 C45 C46 0.3(4) . . . . ?
C44 C43 C48 C49 -55.6(3) . . . . ?
C44 C43 C48 C50 68.5(3) . . . . ?
C44 C45 C46 C47 -1.0(4) . . . . ?
C45 C46 C47 C42 -0.5(3) . . . . ?
C45 C46 C47 C51 176.5(2) . . . . ?
C46 C47 C51 C52 43.2(3) . . . . ?
C46 C47 C51 C53 -79.7(3) . . . . ?
C47 C42 C43 C44 -3.5(3) . . . . ?
C47 C42 C43 C48 173.6(2) . . . . ?
C48 C43 C44 C45 -175.3(2) . . . . ?
C54 N4 C39 N3 173.89(17) . . . . ?
C54 N4 C39 C66 -3.2(3) . . . . ?
C54 N4 C41 C40 -174.61(17) . . . . ?
C54 C55 C56 C57 0.6(3) . . . . ?
C54 C55 C60 C61 -137.44(18) . . . . ?
C54 C55 C60 C62 100.8(2) . . . . ?
C54 C59 C63 C64 135.76(18) . . . . ?
C54 C59 C63 C65 -101.1(2) . . . . ?
C55 C54 C59 C58 -2.3(3) . . . . ?
C55 C54 C59 C63 172.93(17) . . . . ?
C55 C56 C57 C58 -0.8(3) . . . . ?
C56 C55 C60 C61 45.6(2) . . . . ?
C56 C55 C60 C62 -76.2(2) . . . . ?
C56 C57 C58 C59 -0.6(3) . . . . ?
C57 C58 C59 C54 2.1(3) . . . . ?
C57 C58 C59 C63 -173.30(18) . . . . ?
C58 C59 C63 C64 -49.1(2) . . . . ?
C58 C59 C63 C65 74.0(2) . . . . ?
C59 C54 C55 C56 1.0(3) . . . . ?
C59 C54 C55 C60 -176.08(17) . . . . ?
C60 C55 C56 C57 177.81(17) . . . . ?
C66 C67 C68 C69 175.56(18) . . . . ?
C66 C67 C72 C71 -174.71(18) . . . . ?
C67 C68 C69 C70 -0.3(3) . . . . ?
C68 C67 C72 C71 3.0(3) . . . . ?
C68 C69 C70 C71 1.9(3) . . . . ?
C69 C70 C71 C72 -1.1(3) . . . . ?
C70 C71 C72 C67 -1.5(3) . . . . ?
C72 C67 C68 C69 -2.2(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.660 0.000 0.000 256.3 75.3 '2 ?'
2 -0.017 0.233 0.324 10.4 0.0 ?
3 -0.010 0.439 0.274 10.5 0.0 ?
4 0.010 0.561 0.726 10.5 0.0 ?
5 0.017 0.767 0.676 10.4 0.0 ?
6 0.500 0.500 0.000 234.2 65.5 '2 ?'
7 0.379 0.511 0.534 9.9 0.0 ?
8 0.466 0.903 0.298 38.8 0.0 ?
9 0.534 0.097 0.702 38.8 0.0 ?
10 0.621 0.489 0.466 9.9 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2019-10-31
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.092
_oxdiff_exptl_absorpt_empirical_full_min 0.376
