# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_ne_01_14
_database_code_depnum_ccdc_archive 'CCDC 2325913'
loop_
_audit_author_name
_audit_author_address
'Farzaneh Fadaei Tirani'
;EPFL
Switzerland
;
_audit_update_record             
;
2024-01-16 deposited with the CCDC.	2024-04-24 downloaded from the CCDC.
;
_audit_creation_date             2023-12-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_audit_contact_author            'Farzaneh Fadaei Tirani'
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C78 H90 Au3 B6 Fe3 N27 O18, C H Cl3, C2 H3 N, 0.85[CHCl3]'
_chemical_formula_sum            'C81.85 H94.85 Au3 B6 Cl5.55 Fe3 N28 O18'
_chemical_formula_weight         2778.96
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C81.85 H94.85 Au3 B6 Cl5.55 Fe3 N28 O18'
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'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   9.9930(3)
_cell_length_b                   21.4450(7)
_cell_length_c                   26.8363(8)
_cell_angle_alpha                108.765(3)
_cell_angle_beta                 99.440(3)
_cell_angle_gamma                102.247(3)
_cell_volume                     5151.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12566
_cell_measurement_temperature    230.00(10)
_cell_measurement_theta_max      75.2730
_cell_measurement_theta_min      3.3210
_shelx_estimated_absorpt_T_max   0.695
_shelx_estimated_absorpt_T_min   0.161
_exptl_absorpt_coefficient_mu    13.097
_exptl_absorpt_correction_T_max  0.857
_exptl_absorpt_correction_T_min  0.278
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.121a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on Gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics
as implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear intense orange'
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2731
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0286
0 0 1 0.0235
0 -1 0 0.0270
0 1 0 0.0239
-1 0 0 0.1055
1 0 0 0.0996
-2 2 -1 0.0990
0 -1 1 0.0161
0 1 -1 0.0183
-2 1 2 0.1001

_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
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
0.0001 0.0003 -1.0002 -0.0570 0.0229 0.0121
-0.0001 -0.0003 1.0002 0.0570 -0.0229 -0.0121
0.0002 -1.0006 0.0001 -0.0570 -0.0508 -0.0210
-0.0002 1.0006 -0.0001 0.0570 0.0508 0.0210
-0.9994 -0.0009 0.0013 -0.0464 -0.0761 0.1363
0.9994 0.0009 -0.0013 0.0464 0.0761 -0.1363
-1.9993 1.9997 -0.9977 -0.0360 -0.0278 0.3267
0.0002 -1.0009 1.0002 0.0001 -0.0737 -0.0331
-0.0002 1.0009 -1.0002 -0.0001 0.0737 0.0331
-1.9992 0.9983 2.0028 0.0781 -0.1473 0.2694

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0792
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            51716
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.040
_diffrn_reflns_theta_min         3.376
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      230.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2665
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -80.00  -7.00   1.00    5.00    --  -43.01 112.00  24.00   73
  2  ω     47.00  83.00   1.00    5.00    --   43.01-112.00 -68.00   36
  3  ω     62.00 109.00   1.00   20.00    --  112.00-112.00 -68.00   47
  4  ω    104.00 146.00   1.00   20.00    --  112.00 112.00  24.00   42
  5  ω    -54.00 -27.00   1.00    5.00    --  -43.01  57.00-150.00   27
  6  ω   -116.00 -24.00   1.00    5.00    --  -43.01 -37.00  60.00   92
  7  ω   -108.00  -4.00   1.00    5.00    --  -43.01 -19.00 -90.00  104
  8  ω      3.00  30.00   1.00    5.00    --  -43.01  57.00-150.00   27
  9  ω     20.00  78.00   1.00    5.00    --   43.01  57.00 -90.00   58
 10  ω     30.00  55.00   1.00    5.00    --   43.01  57.00 -60.00   25
 11  ω    -30.00  47.00   1.00    5.00    --   43.01 -37.00 150.00   77
 12  ω     53.00  79.00   1.00   20.00    --  112.00-111.00  60.00   26
 13  ω     90.00 176.00   1.00   20.00    --  112.00  30.00  30.00   86
 14  ω     40.00  67.00   1.00   20.00    --  112.00 -61.00  90.00   27
 15  ω     36.00  63.00   1.00   20.00    --  112.00-111.00  90.00   27
 16  ω     68.00 109.00   1.00   20.00    --  112.00-111.00  90.00   41
 17  ω     82.00 108.00   1.00   20.00    --  112.00-106.00 -72.77   26
 18  ω    103.00 177.00   1.00   20.00    --  112.00  77.00  90.00   74
 19  ω     37.00 101.00   1.00   20.00    --  112.00-111.00-120.00   64
 20  ω     62.00  94.00   1.00   20.00    --  112.00 178.00-180.00   32
 21  ω     58.00 139.00   1.00   20.00    --  112.00 -30.00  60.00   81
 22  ω     67.00  97.00   1.00   20.00    --  112.00-111.00 150.00   30
 23  ω     96.00 126.00   1.00   20.00    --  112.00 -61.00-150.00   30
 24  ω    117.00 143.00   1.00   20.00    --  112.00 178.00-180.00   26
 25  ω     60.00 109.00   1.00   20.00    --  112.00-111.00-180.00   49
 26  ω     84.00 109.00   1.00   20.00    --  112.00-111.00 -30.00   25
 27  ω     70.00 109.00   1.00   20.00    --  112.00-111.00  30.00   39
 28  ω    140.00 167.00   1.00   20.00    --  112.00  77.00   0.00   27
 29  ω     56.00  86.00   1.00   20.00    --  112.00-111.00-150.00   30
 30  ω     38.00  80.00   1.00   20.00    --  112.00-111.00 -60.00   42
 31  ω     42.00  69.00   1.00   20.00    --  112.00 -61.00-150.00   27
 32  ω    110.00 153.00   1.00   20.00    --  112.00 111.00  60.00   43
 33  ω     29.00  69.00   1.00   20.00    --  112.00 -94.00   0.00   40
 34  ω     45.00 138.00   1.00   20.00    --  112.00 -45.00 -30.00   93
 35  ω    116.00 166.00   1.00   20.00    --  112.00  30.00 -30.00   50
;
_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      0.0464871000
_diffrn_orient_matrix_UB_12      0.0569412000
_diffrn_orient_matrix_UB_13      0.0570365000
_diffrn_orient_matrix_UB_21      0.0761011000
_diffrn_orient_matrix_UB_22      0.0507881000
_diffrn_orient_matrix_UB_23      -0.0228750000
_diffrn_orient_matrix_UB_31      -0.1364090000
_diffrn_orient_matrix_UB_32      0.0209317000
_diffrn_orient_matrix_UB_33      -0.0121064000
_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                14173
_reflns_number_total             21181
_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 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2018/2 (Sheldrick, 2015)'
_refine_diff_density_max         1.936
_refine_diff_density_min         -1.424
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1355
_refine_ls_number_reflns         21181
_refine_ls_number_restraints     1104
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0513
_refine_ls_restrained_S_all      1.020
_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)+(0.0639P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1242
_refine_ls_wR_factor_ref         0.1429
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C81-Cl2 = C81-Cl1 = C81-Cl3
 1.78 with sigma of 0.02
 C48A-C47 = C47-C48B = C48A-C49A = C49B-C48B = C49A-C50 = C49B-C50
 1.5 with sigma of 0.02
 C79-C80
 1.46 with sigma of 0.02
 N28-C79
 1.14 with sigma of 0.02
 C20A-C21 = C20B-C21 = C19B-C20B = C20A-C19A = C19B-C18 = C18-C19A
 1.5 with sigma of 0.02
 C48A-C49A = C37A-C36A = C42-C43 = C59-C60 = C66-C65 = C71A-C72A = C25-C26 =
 C20A-C19A = C13-C14
 1.5 with sigma of 0.02
 C73-C72A = C72B-C73 = C71A-C72A = C71B-C72B = C71B-C70 = C70-C71A
 1.5 with sigma of 0.02
 C36B-C35 = C37B-C36B
 1.5 with sigma of 0.02
 C37B-C38
 1.5 with sigma of 0.02
 C36A-C35 = C37A-C36A = C37A-C38
 1.5 with sigma of 0.02
 N28-C80
 2.59 with sigma of 0.04
 Cl2-Cl3 \\sim Cl3-Cl1 \\sim Cl1-Cl2
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19A \\sim C19B \\sim C20A \\sim C20B \\sim C21 \\sim C22 \\sim
C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim
C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36A \\sim C36B \\sim C37A
\\sim C37B \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim
C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48A \\sim C48B \\sim C49A \\sim C49B
\\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57
\\sim C58 \\sim C59 \\sim C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65
\\sim C66 \\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71A \\sim C71B \\sim
C72A \\sim C72B \\sim C73 \\sim C74 \\sim C75 \\sim C76 \\sim C77 \\sim C78
\\sim C81 \\sim C79 \\sim C80 \\sim N1 \\sim N2 \\sim N3 \\sim N4 \\sim N5
\\sim N6 \\sim N7 \\sim N8 \\sim N9 \\sim N10 \\sim N11 \\sim N12 \\sim N13
\\sim N14 \\sim N15 \\sim N16 \\sim N17 \\sim N18 \\sim N19 \\sim N20 \\sim N21
\\sim N22 \\sim N23 \\sim N24 \\sim N25 \\sim N26 \\sim N27 \\sim N28 \\sim B1
\\sim B2 \\sim B3 \\sim B4 \\sim B5 \\sim B6 \\sim O1 \\sim O2 \\sim O3 \\sim
O4 \\sim O5 \\sim O6 \\sim O7 \\sim O8 \\sim O9 \\sim O10 \\sim O11 \\sim O12
\\sim O13 \\sim O14 \\sim O15 \\sim O16 \\sim O17 \\sim O18: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
4. Others
 Sof(H47C)=Sof(H47D)=Sof(C48B)=Sof(H48C)=Sof(H48D)=Sof(C49B)=Sof(H49C)=
 Sof(H49D)=Sof(H50C)=Sof(H50D)=1-FVAR(1)
 Sof(H47A)=Sof(H47B)=Sof(C48A)=Sof(H48A)=Sof(H48B)=Sof(C49A)=Sof(H49A)=
 Sof(H49B)=Sof(H50A)=Sof(H50B)=FVAR(1)
 Sof(H35C)=Sof(H35D)=Sof(C36B)=Sof(H36C)=Sof(H36D)=Sof(C37B)=Sof(H37C)=
 Sof(H37D)=Sof(H38C)=Sof(H38D)=1-FVAR(2)
 Sof(H35A)=Sof(H35B)=Sof(C36A)=Sof(H36A)=Sof(H36B)=Sof(C37A)=Sof(H37A)=
 Sof(H37B)=Sof(H38A)=Sof(H38B)=FVAR(2)
 Sof(H18C)=Sof(H18D)=Sof(C19B)=Sof(H19C)=Sof(H19D)=Sof(C20B)=Sof(H20C)=
 Sof(H20D)=Sof(H21C)=Sof(H21D)=1-FVAR(3)
 Sof(H18A)=Sof(H18B)=Sof(C19A)=Sof(H19A)=Sof(H19B)=Sof(C20A)=Sof(H20A)=
 Sof(H20B)=Sof(H21A)=Sof(H21B)=FVAR(3)
 Sof(H70C)=Sof(H70D)=Sof(C71B)=Sof(H71C)=Sof(H71D)=Sof(C72B)=Sof(H72C)=
 Sof(H72D)=Sof(H73C)=Sof(H73D)=1-FVAR(4)
 Sof(H70A)=Sof(H70B)=Sof(C71A)=Sof(H71A)=Sof(H71B)=Sof(C72A)=Sof(H72A)=
 Sof(H72B)=Sof(H73A)=Sof(H73B)=FVAR(4)
5.a Ternary CH refined with riding coordinates:
 C81(H81)
5.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C18(H18C,
 H18D), C18(H18A,H18B), C19A(H19A,H19B), C19B(H19C,H19D), C20A(H20A,H20B),
 C20B(H20C,H20D), C21(H21A,H21B), C21(H21C,H21D), C24(H24A,H24B), C25(H25A,
 H25B), C26(H26A,H26B), C27(H27A,H27B), C35(H35A,H35B), C35(H35C,H35D),
 C36A(H36A,H36B), C36B(H36C,H36D), C37A(H37A,H37B), C37B(H37C,H37D), C38(H38A,
 H38B), C38(H38C,H38D), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B),
 C44(H44A,H44B), C47(H47A,H47B), C47(H47C,H47D), C48A(H48A,H48B), C48B(H48C,
 H48D), C49A(H49A,H49B), C49B(H49C,H49D), C50(H50A,H50B), C50(H50C,H50D),
 C58(H58A,H58B), C59(H59A,H59B), C60(H60A,H60B), C61(H61A,H61B), C64(H64A,H64B),
  C65(H65A,H65B), C66(H66A,H66B), C67(H67A,H67B), C70(H70A,H70B), C70(H70C,
 H70D), C71A(H71A,H71B), C71B(H71C,H71D), C72A(H72A,H72B), C72B(H72C,H72D),
 C73(H73A,H73B), C73(H73C,H73D)
5.c Me refined with riding coordinates:
 C80(H80A,H80B,H80C)
5.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C29(H29), C30(H30), C31(H31),
 C32(H32), C52(H52), C53(H53), C54(H54), C55(H55), C75(H75), C76(H76), C77(H77),
  C78(H78)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.54929(3) 0.45843(2) 0.58245(2) 0.04489(9) Uani 1 1 d . . . . .
Au2 Au 0.76899(4) 0.56609(2) 0.54192(2) 0.04910(9) Uani 1 1 d . . . . .
Au3 Au 0.59637(3) 0.40579(2) 0.45794(2) 0.04434(9) Uani 1 1 d . . . . .
Fe1 Fe 0.95368(12) 0.80121(6) 0.87926(5) 0.0400(2) Uani 1 1 d . . . . .
Fe2 Fe 0.83153(13) 0.59249(6) 0.23579(6) 0.0459(3) Uani 1 1 d . . . . .
Fe3 Fe -0.13796(12) 0.08929(6) 0.39120(5) 0.0421(3) Uani 1 1 d . . . . .
O1 O 0.8287(6) 0.6656(3) 0.7962(2) 0.0514(12) Uani 1 1 d . U . . .
O2 O 0.7094(6) 0.7514(3) 0.7861(2) 0.0484(12) Uani 1 1 d . U . . .
O3 O 0.9408(6) 0.7543(3) 0.7641(2) 0.0492(12) Uani 1 1 d . U . . .
O4 O 1.1586(6) 0.8318(3) 0.9804(2) 0.0503(12) Uani 1 1 d . U . . .
O5 O 0.9499(6) 0.8720(3) 0.9900(2) 0.0498(12) Uani 1 1 d . U . . .
O6 O 1.1358(6) 0.9320(3) 0.9590(2) 0.0484(12) Uani 1 1 d . U . . .
O7 O 0.7019(9) 0.5011(4) 0.2841(3) 0.0884(18) Uani 1 1 d . U . . .
O8 O 0.7868(9) 0.6179(4) 0.3437(3) 0.0737(15) Uani 1 1 d . U . . .
O9 O 0.9454(8) 0.5484(5) 0.3195(3) 0.0818(16) Uani 1 1 d . U . . .
O10 O 0.7541(9) 0.5663(5) 0.1193(3) 0.0953(19) Uani 1 1 d . U . . .
O11 O 0.7907(11) 0.6797(5) 0.1757(4) 0.0975(19) Uani 1 1 d . U . . .
O12 O 0.9895(8) 0.6351(5) 0.1662(3) 0.0887(17) Uani 1 1 d . U . . .
O13 O 0.0616(6) 0.1862(3) 0.4927(3) 0.0574(13) Uani 1 1 d . U . . .
O14 O 0.1666(6) 0.1435(3) 0.4183(3) 0.0578(13) Uani 1 1 d . U . . .
O15 O 0.0364(6) 0.2271(3) 0.4166(3) 0.0582(13) Uani 1 1 d . U . . .
O16 O -0.3467(6) -0.0329(3) 0.3824(3) 0.0543(12) Uani 1 1 d . U . . .
O17 O -0.3018(5) -0.0303(3) 0.2956(2) 0.0506(12) Uani 1 1 d . U . . .
O18 O -0.4416(6) 0.0403(3) 0.3407(3) 0.0548(13) Uani 1 1 d . U . . .
N1 N 0.6541(7) 0.5555(4) 0.6332(3) 0.0478(13) Uani 1 1 d . U . . .
N2 N 0.7311(7) 0.5991(3) 0.6158(3) 0.0496(14) Uani 1 1 d . U . . .
N3 N 0.7982(8) 0.5330(4) 0.4668(3) 0.0528(14) Uani 1 1 d . U . . .
N4 N 0.7145(7) 0.4691(4) 0.4318(3) 0.0499(13) Uani 1 1 d . U . . .
N5 N 0.4664(7) 0.3412(3) 0.4800(3) 0.0486(14) Uani 1 1 d . U . . .
N6 N 0.4424(7) 0.3634(3) 0.5307(3) 0.0467(13) Uani 1 1 d . U . . .
N7 N 0.9128(7) 0.7036(3) 0.8471(3) 0.0466(13) Uani 1 1 d . U . . .
N8 N 0.7645(7) 0.7884(3) 0.8408(3) 0.0456(13) Uani 1 1 d . U . . .
N9 N 1.0068(6) 0.8033(3) 0.8147(3) 0.0422(12) Uani 1 1 d . U . . .
N10 N 1.0813(7) 0.7830(4) 0.9303(3) 0.0496(13) Uani 1 1 d . U . . .
N11 N 0.8724(7) 0.8381(3) 0.9375(3) 0.0462(13) Uani 1 1 d . U . . .
N12 N 1.0855(7) 0.8900(3) 0.9050(3) 0.0438(12) Uani 1 1 d . U . . .
N13 N 1.3647(10) 0.9743(5) 1.1382(4) 0.084(2) Uani 1 1 d . U . . .
N14 N 0.7037(10) 0.5139(4) 0.2369(3) 0.0750(18) Uani 1 1 d . U . . .
N15 N 0.7873(10) 0.6395(4) 0.3005(4) 0.0660(16) Uani 1 1 d . U . . .
N16 N 0.9718(9) 0.5726(5) 0.2797(4) 0.0761(17) Uani 1 1 d . U . . .
N17 N 0.7301(10) 0.5446(5) 0.1615(4) 0.0780(19) Uani 1 1 d . U . . .
N18 N 0.7891(13) 0.6689(5) 0.2241(4) 0.0888(19) Uani 1 1 d . U . . .
N19 N 0.9917(9) 0.6122(5) 0.2083(4) 0.0766(18) Uani 1 1 d . U . . .
N20 N 0.8115(13) 0.6384(7) -0.0062(5) 0.106(2) Uani 1 1 d . U . . .
N21 N -0.0555(7) 0.1293(4) 0.4678(3) 0.0528(14) Uani 1 1 d . U . . .
N22 N 0.0492(7) 0.0920(3) 0.3843(3) 0.0505(14) Uani 1 1 d . U . . .
N23 N -0.0934(7) 0.1800(3) 0.3924(3) 0.0518(14) Uani 1 1 d . U . . .
N24 N -0.2345(7) 0.0221(3) 0.4154(3) 0.0509(14) Uani 1 1 d . U . . .
N25 N -0.1707(7) 0.0153(3) 0.3233(3) 0.0482(13) Uani 1 1 d . U . . .
N26 N -0.3201(7) 0.0959(3) 0.3625(3) 0.0515(14) Uani 1 1 d . U . . .
N27 N -0.7140(10) -0.1673(5) 0.2133(5) 0.094(2) Uani 1 1 d . U . . .
C1 C 0.6553(9) 0.5888(4) 0.6850(3) 0.0494(15) Uani 1 1 d . U . . .
H1 H 0.607683 0.569256 0.706215 0.059 Uiso 1 1 calc R U . . .
C2 C 0.7378(8) 0.6568(4) 0.7027(3) 0.0486(14) Uani 1 1 d . U . . .
C3 C 0.7809(8) 0.6620(4) 0.6572(3) 0.0481(15) Uani 1 1 d . U . . .
H3 H 0.835507 0.702151 0.655191 0.058 Uiso 1 1 calc R U . . .
C4 C 0.8468(10) 0.5671(5) 0.4376(4) 0.0548(16) Uani 1 1 d . U . . .
H4 H 0.908157 0.612003 0.452214 0.066 Uiso 1 1 calc R U . . .
C5 C 0.7956(9) 0.5283(4) 0.3821(4) 0.0512(14) Uani 1 1 d . U . . .
C6 C 0.7130(9) 0.4670(4) 0.3814(3) 0.0477(14) Uani 1 1 d . U . . .
H6 H 0.662502 0.429042 0.349562 0.057 Uiso 1 1 calc R U . . .
C7 C 0.3655(8) 0.2830(4) 0.4503(4) 0.0505(16) Uani 1 1 d . U . . .
H7 H 0.358985 0.257054 0.413899 0.061 Uiso 1 1 calc R U . . .
C8 C 0.2713(8) 0.2652(4) 0.4792(4) 0.0498(15) Uani 1 1 d . U . . .
C9 C 0.3245(8) 0.3183(4) 0.5308(4) 0.0510(16) Uani 1 1 d . U . . .
H9 H 0.284559 0.321886 0.560579 0.061 Uiso 1 1 calc R U . . .
C10 C 0.9839(9) 0.6727(4) 0.8712(4) 0.0539(15) Uani 1 1 d . U . . .
C11 C 1.0797(9) 0.7193(5) 0.9223(4) 0.0566(16) Uani 1 1 d . U . . .
C12 C 1.1655(11) 0.6963(5) 0.9596(5) 0.069(2) Uani 1 1 d . U . . .
H12A H 1.154356 0.716877 0.996478 0.082 Uiso 1 1 calc R U . . .
H12B H 1.265587 0.712358 0.960539 0.082 Uiso 1 1 calc R U . . .
C13 C 1.1217(13) 0.6182(5) 0.9421(5) 0.080(2) Uani 1 1 d D U . . .
H13A H 1.198385 0.604486 0.959564 0.096 Uiso 1 1 calc R U . . .
H13B H 1.038308 0.604163 0.954945 0.096 Uiso 1 1 calc R U . . .
C14 C 1.0893(12) 0.5818(6) 0.8834(5) 0.081(2) Uani 1 1 d D U . . .
H14A H 1.063763 0.532344 0.875595 0.097 Uiso 1 1 calc R U . . .
H14B H 1.174778 0.593546 0.870959 0.097 Uiso 1 1 calc R U . . .
C15 C 0.9688(11) 0.5979(5) 0.8506(5) 0.0661(19) Uani 1 1 d . U . . .
H15A H 0.970347 0.582204 0.812191 0.079 Uiso 1 1 calc R U . . .
H15B H 0.877649 0.573071 0.853384 0.079 Uiso 1 1 calc R U . . .
C16 C 0.6763(8) 0.8080(4) 0.8686(3) 0.0462(14) Uani 1 1 d . U . . .
C17 C 0.7435(8) 0.8406(4) 0.9267(3) 0.0480(14) Uani 1 1 d . U . . .
C18 C 0.6688(8) 0.8765(5) 0.9661(4) 0.0577(17) Uani 1 1 d D U . . .
H18C H 0.692723 0.925453 0.971852 0.069 Uiso 0.316(15) 1 calc R U P A 2
H18D H 0.698381 0.872050 1.001157 0.069 Uiso 0.316(15) 1 calc R U P A 2
H18A H 0.730846 0.922473 0.989025 0.069 Uiso 0.684(15) 1 calc R U P A 1
H18B H 0.649381 0.850966 0.989770 0.069 Uiso 0.684(15) 1 calc R U P A 1
C19A C 0.5298(12) 0.8829(7) 0.9375(5) 0.058(2) Uani 0.684(15) 1 d D U P A 1
H19A H 0.473680 0.895756 0.963846 0.069 Uiso 0.684(15) 1 calc R U P A 1
H19B H 0.549852 0.919165 0.922755 0.069 Uiso 0.684(15) 1 calc R U P A 1
C19B C 0.5092(19) 0.8438(16) 0.9427(10) 0.057(2) Uani 0.316(15) 1 d D U P A 2
H19C H 0.485068 0.796462 0.941506 0.069 Uiso 0.316(15) 1 calc R U P A 2
H19D H 0.459186 0.869247 0.966798 0.069 Uiso 0.316(15) 1 calc R U P A 2
C20A C 0.4462(13) 0.8158(7) 0.8919(5) 0.057(2) Uani 0.684(15) 1 d D U P A 1
H20A H 0.352908 0.819226 0.877020 0.069 Uiso 0.684(15) 1 calc R U P A 1
H20B H 0.432107 0.778910 0.906308 0.069 Uiso 0.684(15) 1 calc R U P A 1
C20B C 0.461(3) 0.8434(16) 0.8869(9) 0.056(2) Uani 0.316(15) 1 d D U P A 2
H20C H 0.489581 0.890415 0.887659 0.068 Uiso 0.316(15) 1 calc R U P A 2
H20D H 0.357439 0.826765 0.875120 0.068 Uiso 0.316(15) 1 calc R U P A 2
C21 C 0.5229(8) 0.7982(5) 0.8467(4) 0.0540(16) Uani 1 1 d D U . . .
H21A H 0.478571 0.750266 0.822186 0.065 Uiso 0.684(15) 1 calc R U P A 1
H21B H 0.512904 0.827353 0.825570 0.065 Uiso 0.684(15) 1 calc R U P A 1
H21C H 0.470919 0.749970 0.837066 0.065 Uiso 0.316(15) 1 calc R U P A 2
H21D H 0.510523 0.808386 0.813472 0.065 Uiso 0.316(15) 1 calc R U P A 2
C22 C 1.0951(8) 0.8586(4) 0.8171(3) 0.0440(13) Uani 1 1 d . U . . .
C23 C 1.1481(8) 0.9092(4) 0.8710(3) 0.0419(13) Uani 1 1 d . U . . .
C24 C 1.2620(8) 0.9743(4) 0.8854(4) 0.0493(15) Uani 1 1 d . U . . .
H24A H 1.351961 0.969985 0.902731 0.059 Uiso 1 1 calc R U . . .
H24B H 1.239538 1.012167 0.911441 0.059 Uiso 1 1 calc R U . . .
C25 C 1.2766(10) 0.9905(4) 0.8348(4) 0.0565(17) Uani 1 1 d D U . . .
H25A H 1.198163 1.007872 0.823720 0.068 Uiso 1 1 calc R U . . .
H25B H 1.365023 1.026698 0.843610 0.068 Uiso 1 1 calc R U . . .
C26 C 1.2766(9) 0.9282(4) 0.7883(4) 0.0562(17) Uani 1 1 d D U . . .
H26A H 1.354369 0.910558 0.799727 0.067 Uiso 1 1 calc R U . . .
H26B H 1.293593 0.941625 0.757794 0.067 Uiso 1 1 calc R U . . .
C27 C 1.1372(9) 0.8709(5) 0.7693(4) 0.0518(16) Uani 1 1 d . U . . .
H27A H 1.062979 0.884011 0.749686 0.062 Uiso 1 1 calc R U . . .
H27B H 1.148364 0.828634 0.744330 0.062 Uiso 1 1 calc R U . . .
C28 C 1.1801(9) 0.9422(5) 1.0566(4) 0.0570(16) Uani 1 1 d . U . . .
C29 C 1.2990(11) 0.9339(6) 1.0863(4) 0.075(2) Uani 1 1 d . U . . .
H29 H 1.335185 0.898002 1.068968 0.089 Uiso 1 1 calc R U . . .
C30 C 1.3096(12) 1.0253(6) 1.1617(4) 0.078(2) Uani 1 1 d . U . . .
H30 H 1.355571 1.055119 1.197673 0.093 Uiso 1 1 calc R U . . .
C31 C 1.1925(11) 1.0363(6) 1.1369(4) 0.070(2) Uani 1 1 d . U . . .
H31 H 1.156664 1.071706 1.155552 0.084 Uiso 1 1 calc R U . . .
C32 C 1.1269(10) 0.9943(5) 1.0834(4) 0.0593(18) Uani 1 1 d . U . . .
H32 H 1.045832 1.001137 1.065262 0.071 Uiso 1 1 calc R U . . .
C33 C -0.0953(9) 0.0949(5) 0.4977(4) 0.0571(16) Uani 1 1 d . U . . .
C34 C -0.2099(9) 0.0342(5) 0.4676(4) 0.0539(15) Uani 1 1 d . U . . .
C35 C -0.2862(10) -0.0093(5) 0.4931(4) 0.0599(17) Uani 1 1 d D U . . .
H35A H -0.260360 -0.052434 0.484414 0.072 Uiso 0.684(17) 1 calc R U P B 1
H35B H -0.388342 -0.020309 0.478214 0.072 Uiso 0.684(17) 1 calc R U P B 1
H35C H -0.305961 -0.057810 0.470295 0.072 Uiso 0.316(17) 1 calc R U P B 2
H35D H -0.376703 0.000544 0.495825 0.072 Uiso 0.316(17) 1 calc R U P B 2
C36A C -0.2505(13) 0.0271(8) 0.5540(5) 0.064(2) Uani 0.684(17) 1 d D U P B 1
H36A H -0.295801 0.064155 0.563128 0.077 Uiso 0.684(17) 1 calc R U P B 1
H36B H -0.286336 -0.005320 0.570763 0.077 Uiso 0.684(17) 1 calc R U P B 1
C36B C -0.199(3) 0.0044(14) 0.5487(9) 0.063(2) Uani 0.316(17) 1 d D U P B 2
H36C H -0.123940 -0.018083 0.544648 0.076 Uiso 0.316(17) 1 calc R U P B 2
H36D H -0.259852 -0.016997 0.567477 0.076 Uiso 0.316(17) 1 calc R U P B 2
C37A C -0.0922(13) 0.0564(8) 0.5760(7) 0.064(2) Uani 0.684(17) 1 d D U P B 1
H37A H -0.046634 0.020056 0.563480 0.077 Uiso 0.684(17) 1 calc R U P B 1
H37B H -0.068729 0.073714 0.615826 0.077 Uiso 0.684(17) 1 calc R U P B 1
C37B C -0.133(3) 0.0795(13) 0.5843(12) 0.064(2) Uani 0.316(17) 1 d D U P B 2
H37C H -0.078327 0.083438 0.619551 0.077 Uiso 0.316(17) 1 calc R U P B 2
H37D H -0.207143 0.102268 0.590597 0.077 Uiso 0.316(17) 1 calc R U P B 2
C38 C -0.0360(10) 0.1147(5) 0.5572(4) 0.0634(18) Uani 1 1 d D U . . .
H38A H -0.061406 0.155587 0.577310 0.076 Uiso 0.684(17) 1 calc R U P B 1
H38B H 0.067430 0.126123 0.565075 0.076 Uiso 0.684(17) 1 calc R U P B 1
H38C H -0.016182 0.164517 0.575030 0.076 Uiso 0.316(17) 1 calc R U P B 2
H38D H 0.054042 0.103465 0.562671 0.076 Uiso 0.316(17) 1 calc R U P B 2
C39 C 0.0666(8) 0.0514(4) 0.3396(4) 0.0503(14) Uani 1 1 d . U . . .
C40 C -0.0638(8) 0.0014(4) 0.3054(4) 0.0467(14) Uani 1 1 d . U . . .
C41 C -0.0662(9) -0.0566(5) 0.2570(4) 0.0550(16) Uani 1 1 d . U . . .
H41A H -0.153465 -0.067973 0.228993 0.066 Uiso 1 1 calc R U . . .
H41B H -0.066187 -0.096947 0.266656 0.066 Uiso 1 1 calc R U . . .
C42 C 0.0590(9) -0.0399(5) 0.2345(4) 0.0663(19) Uani 1 1 d D U . . .
H42A H 0.063459 -0.081919 0.206847 0.080 Uiso 1 1 calc R U . . .
H42B H 0.046910 -0.007291 0.216812 0.080 Uiso 1 1 calc R U . . .
C43 C 0.1939(9) -0.0100(5) 0.2775(4) 0.0657(19) Uani 1 1 d D U . . .
H43A H 0.271694 -0.000646 0.260578 0.079 Uiso 1 1 calc R U . . .
H43B H 0.208175 -0.044422 0.293038 0.079 Uiso 1 1 calc R U . . .
C44 C 0.2025(9) 0.0546(5) 0.3228(4) 0.0573(17) Uani 1 1 d . U . . .
H44A H 0.225789 0.093518 0.311117 0.069 Uiso 1 1 calc R U . . .
H44B H 0.278664 0.062149 0.354101 0.069 Uiso 1 1 calc R U . . .
C45 C -0.1953(8) 0.2042(4) 0.3743(4) 0.0488(14) Uani 1 1 d . U . . .
C46 C -0.3287(9) 0.1504(4) 0.3533(4) 0.0520(15) Uani 1 1 d . U . . .
C47 C -0.4578(9) 0.1615(4) 0.3242(4) 0.0585(17) Uani 1 1 d D U . . .
H47A H -0.538489 0.144656 0.337487 0.070 Uiso 0.623(16) 1 calc R U P C 1
H47B H -0.478238 0.134090 0.285334 0.070 Uiso 0.623(16) 1 calc R U P C 1
H47C H -0.509642 0.119972 0.292389 0.070 Uiso 0.377(16) 1 calc R U P C 2
H47D H -0.520516 0.171270 0.348434 0.070 Uiso 0.377(16) 1 calc R U P C 2
C48A C -0.4441(14) 0.2364(6) 0.3314(8) 0.058(2) Uani 0.623(16) 1 d D U P C 1
H48A H -0.513354 0.237759 0.301607 0.070 Uiso 0.623(16) 1 calc R U P C 1
H48B H -0.467329 0.259360 0.365472 0.070 Uiso 0.623(16) 1 calc R U P C 1
C48B C -0.414(3) 0.2203(9) 0.3068(9) 0.059(2) Uani 0.377(16) 1 d D U P C 2
H48C H -0.496850 0.230978 0.290575 0.071 Uiso 0.377(16) 1 calc R U P C 2
H48D H -0.358954 0.208893 0.279647 0.071 Uiso 0.377(16) 1 calc R U P C 2
C49A C -0.2988(12) 0.2759(8) 0.3324(7) 0.059(2) Uani 0.623(16) 1 d D U P C 1
H49A H -0.296959 0.323934 0.339725 0.071 Uiso 0.623(16) 1 calc R U P C 1
H49B H -0.281681 0.257302 0.296327 0.071 Uiso 0.623(16) 1 calc R U P C 1
C49B C -0.3227(19) 0.2821(11) 0.3572(10) 0.058(2) Uani 0.377(16) 1 d D U P C 2
H49C H -0.312830 0.324098 0.349262 0.069 Uiso 0.377(16) 1 calc R U P C 2
H49D H -0.369460 0.286563 0.387048 0.069 Uiso 0.377(16) 1 calc R U P C 2
C50 C -0.1797(9) 0.2738(4) 0.3742(4) 0.0577(16) Uani 1 1 d D U . . .
H50A H -0.089226 0.290141 0.366367 0.069 Uiso 0.623(16) 1 calc R U P C 1
H50B H -0.178402 0.304764 0.410363 0.069 Uiso 0.623(16) 1 calc R U P C 1
H50C H -0.123234 0.281261 0.348956 0.069 Uiso 0.377(16) 1 calc R U P C 2
H50D H -0.130732 0.307775 0.410649 0.069 Uiso 0.377(16) 1 calc R U P C 2
C51 C -0.5436(9) -0.0883(5) 0.2977(4) 0.0594(16) Uani 1 1 d . U . . .
C52 C -0.5914(10) -0.1136(6) 0.2414(5) 0.076(2) Uani 1 1 d . U . . .
H52 H -0.538890 -0.093716 0.221580 0.091 Uiso 1 1 calc R U . . .
C53 C -0.7799(12) -0.1954(6) 0.2478(6) 0.089(2) Uani 1 1 d . U . . .
H53 H -0.861416 -0.232912 0.230588 0.107 Uiso 1 1 calc R U . . .
C54 C -0.7396(11) -0.1748(5) 0.3001(5) 0.076(2) Uani 1 1 d . U . . .
H54 H -0.790560 -0.195201 0.320046 0.092 Uiso 1 1 calc R U . . .
C55 C -0.6222(10) -0.1231(5) 0.3241(5) 0.069(2) Uani 1 1 d . U . . .
H55 H -0.589217 -0.108732 0.361962 0.083 Uiso 1 1 calc R U . . .
C56 C 0.6169(11) 0.4698(5) 0.1935(4) 0.0624(16) Uani 1 1 d . U . . .
C57 C 0.6316(11) 0.4883(5) 0.1483(4) 0.0662(17) Uani 1 1 d . U . . .
C58 C 0.5437(12) 0.4442(5) 0.0915(5) 0.076(2) Uani 1 1 d . U . . .
H58A H 0.601751 0.445099 0.065510 0.092 Uiso 1 1 calc R U . . .
H58B H 0.464874 0.462353 0.082322 0.092 Uiso 1 1 calc R U . . .
C59 C 0.4858(12) 0.3696(6) 0.0878(5) 0.083(2) Uani 1 1 d D U . . .
H59A H 0.417631 0.342393 0.052648 0.100 Uiso 1 1 calc R U . . .
H59B H 0.563486 0.348681 0.090651 0.100 Uiso 1 1 calc R U . . .
C60 C 0.4166(11) 0.3701(5) 0.1322(4) 0.075(2) Uani 1 1 d D U . . .
H60A H 0.372297 0.322419 0.127248 0.090 Uiso 1 1 calc R U . . .
H60B H 0.340774 0.392094 0.128891 0.090 Uiso 1 1 calc R U . . .
C61 C 0.5114(11) 0.4061(5) 0.1891(4) 0.0680(19) Uani 1 1 d . U . . .
H61A H 0.453710 0.418039 0.214941 0.082 Uiso 1 1 calc R U . . .
H61B H 0.561168 0.375003 0.198359 0.082 Uiso 1 1 calc R U . . .
C62 C 0.7518(12) 0.6960(5) 0.3066(4) 0.0635(16) Uani 1 1 d . U . . .
C63 C 0.7556(13) 0.7135(6) 0.2614(5) 0.0742(18) Uani 1 1 d . U . . .
C64 C 0.7225(14) 0.7770(5) 0.2570(5) 0.077(2) Uani 1 1 d . U . . .
H64A H 0.625062 0.765560 0.235753 0.093 Uiso 1 1 calc R U . . .
H64B H 0.786566 0.797643 0.238929 0.093 Uiso 1 1 calc R U . . .
C65 C 0.7417(13) 0.8264(5) 0.3142(5) 0.077(2) Uani 1 1 d D U . . .
H65A H 0.842095 0.842093 0.333297 0.092 Uiso 1 1 calc R U . . .
H65B H 0.712382 0.866681 0.312554 0.092 Uiso 1 1 calc R U . . .
C66 C 0.6579(12) 0.7945(5) 0.3455(5) 0.073(2) Uani 1 1 d D U . . .
H66A H 0.558097 0.776546 0.325391 0.088 Uiso 1 1 calc R U . . .
H66B H 0.664816 0.829824 0.380545 0.088 Uiso 1 1 calc R U . . .
C67 C 0.7097(12) 0.7360(5) 0.3555(4) 0.0669(18) Uani 1 1 d . U . . .
H67A H 0.790772 0.755130 0.387283 0.080 Uiso 1 1 calc R U . . .
H67B H 0.634105 0.705558 0.362898 0.080 Uiso 1 1 calc R U . . .
C68 C 1.1004(10) 0.5831(6) 0.2736(5) 0.0675(16) Uani 1 1 d . U . . .
C69 C 1.1102(10) 0.6033(6) 0.2293(5) 0.0693(17) Uani 1 1 d . U . . .
C70 C 1.2424(9) 0.6150(6) 0.2099(5) 0.0717(19) Uani 1 1 d D U . . .
H70A H 1.283769 0.664361 0.219499 0.086 Uiso 0.65(2) 1 calc R U P D 1
H70B H 1.219654 0.592600 0.170256 0.086 Uiso 0.65(2) 1 calc R U P D 1
H70C H 1.232156 0.577041 0.175977 0.086 Uiso 0.35(2) 1 calc R U P D 2
H70D H 1.257667 0.657591 0.202598 0.086 Uiso 0.35(2) 1 calc R U P D 2
C71A C 1.3471(18) 0.5863(12) 0.2358(7) 0.074(2) Uani 0.65(2) 1 d D U P D 1
H71A H 1.320076 0.536444 0.216347 0.089 Uiso 0.65(2) 1 calc R U P D 1
H71B H 1.440565 0.605413 0.231351 0.089 Uiso 0.65(2) 1 calc R U P D 1
C71B C 1.367(2) 0.6200(19) 0.2521(14) 0.074(2) Uani 0.35(2) 1 d D U P D 2
H71C H 1.396890 0.666117 0.280321 0.088 Uiso 0.35(2) 1 calc R U P D 2
H71D H 1.445650 0.614441 0.235031 0.088 Uiso 0.35(2) 1 calc R U P D 2
C72A C 1.3579(15) 0.6008(12) 0.2951(7) 0.074(2) Uani 0.65(2) 1 d D U P D 1
H72A H 1.387402 0.650657 0.314934 0.088 Uiso 0.65(2) 1 calc R U P D 1
H72B H 1.430956 0.582278 0.309061 0.088 Uiso 0.65(2) 1 calc R U P D 1
C72B C 1.341(3) 0.5683(19) 0.2787(17) 0.075(2) Uani 0.35(2) 1 d D U P D 2
H72C H 1.427657 0.576404 0.306087 0.090 Uiso 0.35(2) 1 calc R U P D 2
H72D H 1.321916 0.522235 0.251217 0.090 Uiso 0.35(2) 1 calc R U P D 2
C73 C 1.2201(10) 0.5701(6) 0.3057(5) 0.0729(19) Uani 1 1 d D U . . .
H73A H 1.204555 0.520496 0.295845 0.087 Uiso 0.65(2) 1 calc R U P D 1
H73B H 1.224658 0.590316 0.344551 0.087 Uiso 0.65(2) 1 calc R U P D 1
H73C H 1.186906 0.526143 0.310004 0.087 Uiso 0.35(2) 1 calc R U P D 2
H73D H 1.253535 0.606287 0.342052 0.087 Uiso 0.35(2) 1 calc R U P D 2
C74 C 0.8606(14) 0.6613(7) 0.0907(5) 0.086(2) Uani 1 1 d . U . . .
C75 C 0.8108(15) 0.6196(8) 0.0375(6) 0.097(2) Uani 1 1 d . U . . .
H75 H 0.771566 0.572709 0.030092 0.116 Uiso 1 1 calc R U . . .
C76 C 0.8655(16) 0.7067(8) 0.0079(6) 0.103(3) Uani 1 1 d . U . . .
H76 H 0.865980 0.722976 -0.020672 0.123 Uiso 1 1 calc R U . . .
C77 C 0.9174(15) 0.7527(8) 0.0574(6) 0.099(2) Uani 1 1 d . U . . .
H77 H 0.955844 0.799365 0.063662 0.119 Uiso 1 1 calc R U . . .
C78 C 0.9132(14) 0.7301(7) 0.0995(6) 0.094(2) Uani 1 1 d . U . . .
H78 H 0.947070 0.762136 0.135395 0.113 Uiso 1 1 calc R U . . .
B1 B 0.8015(10) 0.7077(5) 0.7630(4) 0.0473(14) Uani 1 1 d . U . . .
B2 B 1.1058(10) 0.8928(5) 0.9951(4) 0.0494(14) Uani 1 1 d . U . . .
B3 B 0.8115(14) 0.5503(6) 0.3330(5) 0.0653(16) Uani 1 1 d . U . . .
B4 B 0.8524(17) 0.6351(9) 0.1393(6) 0.0865(18) Uani 1 1 d . U . . .
B5 B 0.1304(10) 0.2041(5) 0.4528(5) 0.0543(15) Uani 1 1 d . U . . .
B6 B -0.4052(10) -0.0260(5) 0.3302(5) 0.0528(15) Uani 1 1 d . U . . .
Cl1 Cl 0.6538(10) 0.2249(4) 0.5906(3) 0.231(4) Uani 1 1 d D . . . .
Cl2 Cl 0.7844(8) 0.2733(5) 0.5202(4) 0.254(4) Uani 1 1 d D . . . .
Cl3 Cl 0.5596(8) 0.1505(4) 0.4774(3) 0.194(3) Uani 1 1 d D . . . .
C81 C 0.6265(16) 0.2347(8) 0.5287(5) 0.135(7) Uani 1 1 d D . . . .
H81 H 0.558574 0.261849 0.526271 0.162 Uiso 1 1 calc R U . . .
N28 N 0.0448(13) 0.6044(8) 0.7021(7) 0.138(5) Uani 1 1 d D U . . .
C79 C 0.1334(15) 0.6401(9) 0.7441(8) 0.132(5) Uani 1 1 d D U . . .
C80 C 0.2134(15) 0.6726(10) 0.7959(8) 0.152(6) Uani 1 1 d D U . . .
H80A H 0.297562 0.705624 0.796735 0.228 Uiso 1 1 calc R U . . .
H80B H 0.159299 0.696216 0.818414 0.228 Uiso 1 1 calc R U . . .
H80C H 0.240540 0.639182 0.809567 0.228 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Au3 3.3128(5) . ?
Au1 N1 2.017(7) . ?
Au1 N6 1.998(6) . ?
Au2 Au3 3.3312(5) . ?
Au2 N2 2.008(7) . ?
Au2 N3 2.003(7) . ?
Au3 N4 1.984(7) . ?
Au3 N5 1.994(7) . ?
Fe1 N7 1.911(7) . ?
Fe1 N8 1.916(7) . ?
Fe1 N9 1.905(7) . ?
Fe1 N10 1.908(7) . ?
Fe1 N11 1.904(7) . ?
Fe1 N12 1.905(7) . ?
Fe2 N14 1.898(8) . ?
Fe2 N15 1.882(8) . ?
Fe2 N16 1.890(9) . ?
Fe2 N17 1.907(9) . ?
Fe2 N18 1.882(9) . ?
Fe2 N19 1.895(8) . ?
Fe3 N21 1.911(8) . ?
Fe3 N22 1.900(6) . ?
Fe3 N23 1.889(7) . ?
Fe3 N24 1.909(7) . ?
Fe3 N25 1.916(7) . ?
Fe3 N26 1.910(7) . ?
O1 N7 1.360(8) . ?
O1 B1 1.491(12) . ?
O2 N8 1.373(8) . ?
O2 B1 1.514(11) . ?
O3 N9 1.370(8) . ?
O3 B1 1.522(11) . ?
O4 N10 1.383(8) . ?
O4 B2 1.475(12) . ?
O5 N11 1.363(8) . ?
O5 B2 1.497(11) . ?
O6 N12 1.377(8) . ?
O6 B2 1.500(12) . ?
O7 N14 1.382(11) . ?
O7 B3 1.477(15) . ?
O8 N15 1.379(10) . ?
O8 B3 1.468(14) . ?
O9 N16 1.368(11) . ?
O9 B3 1.447(14) . ?
O10 N17 1.391(11) . ?
O10 B4 1.459(17) . ?
O11 N18 1.394(12) . ?
O11 B4 1.449(19) . ?
O12 N19 1.367(11) . ?
O12 B4 1.440(17) . ?
O13 N21 1.385(8) . ?
O13 B5 1.469(12) . ?
O14 N22 1.371(8) . ?
O14 B5 1.486(13) . ?
O15 N23 1.367(8) . ?
O15 B5 1.509(13) . ?
O16 N24 1.369(9) . ?
O16 B6 1.492(13) . ?
O17 N25 1.377(8) . ?
O17 B6 1.496(12) . ?
O18 N26 1.393(8) . ?
O18 B6 1.494(11) . ?
N1 N2 1.334(10) . ?
N1 C1 1.339(10) . ?
N2 C3 1.367(10) . ?
N3 N4 1.374(10) . ?
N3 C4 1.316(11) . ?
N4 C6 1.337(10) . ?
N5 N6 1.368(9) . ?
N5 C7 1.331(10) . ?
N6 C9 1.357(10) . ?
N7 C10 1.299(11) . ?
N8 C16 1.298(10) . ?
N9 C22 1.296(10) . ?
N10 C11 1.310(11) . ?
N11 C17 1.291(11) . ?
N12 C23 1.309(10) . ?
N13 C29 1.343(13) . ?
N13 C30 1.350(15) . ?
N14 C56 1.271(13) . ?
N15 C62 1.302(11) . ?
N16 C68 1.304(13) . ?
N17 C57 1.288(13) . ?
N18 C63 1.288(15) . ?
N19 C69 1.305(13) . ?
N20 C75 1.357(16) . ?
N20 C76 1.349(18) . ?
N21 C33 1.306(11) . ?
N22 C39 1.300(11) . ?
N23 C45 1.330(11) . ?
N24 C34 1.311(12) . ?
N25 C40 1.293(11) . ?
N26 C46 1.287(11) . ?
N27 C52 1.391(13) . ?
N27 C53 1.431(17) . ?
C1 H1 0.9400 . ?
C1 C2 1.395(12) . ?
C2 C3 1.389(12) . ?
C2 B1 1.564(12) . ?
C3 H3 0.9400 . ?
C4 H4 0.9400 . ?
C4 C5 1.394(12) . ?
C5 C6 1.388(11) . ?
C5 B3 1.555(13) . ?
C6 H6 0.9400 . ?
C7 H7 0.9400 . ?
C7 C8 1.381(12) . ?
C8 C9 1.408(11) . ?
C8 B5 1.580(12) . ?
C9 H9 0.9400 . ?
C10 C11 1.442(13) . ?
C10 C15 1.484(12) . ?
C11 C12 1.481(13) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 C13 1.527(14) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 C14 1.459(13) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 C15 1.538(14) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C16 C17 1.457(11) . ?
C16 C21 1.493(11) . ?
C17 C18 1.498(11) . ?
C18 H18C 0.9800 . ?
C18 H18D 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 C19A 1.528(13) . ?
C18 C19B 1.531(17) . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A C20A 1.512(12) . ?
C19B H19C 0.9800 . ?
C19B H19D 0.9800 . ?
C19B C20B 1.494(19) . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A C21 1.528(13) . ?
C20B H20C 0.9800 . ?
C20B H20D 0.9800 . ?
C20B C21 1.513(17) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 H21D 0.9800 . ?
C22 C23 1.429(11) . ?
C22 C27 1.497(11) . ?
C23 C24 1.493(10) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 C25 1.527(12) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 C26 1.507(11) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 C27 1.532(11) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C28 C29 1.395(14) . ?
C28 C32 1.381(13) . ?
C28 B2 1.593(12) . ?
C29 H29 0.9400 . ?
C30 H30 0.9400 . ?
C30 C31 1.354(16) . ?
C31 H31 0.9400 . ?
C31 C32 1.382(13) . ?
C32 H32 0.9400 . ?
C33 C34 1.431(12) . ?
C33 C38 1.491(13) . ?
C34 C35 1.482(12) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35 H35D 0.9800 . ?
C35 C36A 1.511(13) . ?
C35 C36B 1.501(18) . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A C37A 1.509(12) . ?
C36B H36C 0.9800 . ?
C36B H36D 0.9800 . ?
C36B C37B 1.516(19) . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C37A C38 1.528(13) . ?
C37B H37C 0.9800 . ?
C37B H37D 0.9800 . ?
C37B C38 1.519(18) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 H38D 0.9800 . ?
C39 C40 1.440(11) . ?
C39 C44 1.494(12) . ?
C40 C41 1.473(12) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 C42 1.502(13) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 C43 1.486(11) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 C44 1.495(13) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C45 C46 1.452(11) . ?
C45 C50 1.468(11) . ?
C46 C47 1.500(12) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C47 H47D 0.9800 . ?
C47 C48A 1.529(13) . ?
C47 C48B 1.489(16) . ?
C48A H48A 0.9800 . ?
C48A H48B 0.9800 . ?
C48A C49A 1.509(12) . ?
C48B H48C 0.9800 . ?
C48B H48D 0.9800 . ?
C48B C49B 1.531(18) . ?
C49A H49A 0.9800 . ?
C49A H49B 0.9800 . ?
C49A C50 1.514(14) . ?
C49B H49C 0.9800 . ?
C49B H49D 0.9800 . ?
C49B C50 1.492(16) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50 H50D 0.9800 . ?
C51 C52 1.389(16) . ?
C51 C55 1.396(14) . ?
C51 B6 1.590(12) . ?
C52 H52 0.9400 . ?
C53 H53 0.9400 . ?
C53 C54 1.290(17) . ?
C54 H54 0.9400 . ?
C54 C55 1.327(13) . ?
C55 H55 0.9400 . ?
C56 C57 1.412(13) . ?
C56 C61 1.495(12) . ?
C57 C58 1.507(14) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 C59 1.546(15) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 C60 1.470(12) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 C61 1.511(14) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C62 C63 1.385(14) . ?
C62 C67 1.498(14) . ?
C63 C64 1.502(13) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 C65 1.512(15) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 C66 1.494(12) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 C67 1.536(13) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C68 C69 1.401(14) . ?
C68 C73 1.487(13) . ?
C69 C70 1.499(13) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C70 H70D 0.9800 . ?
C70 C71A 1.506(15) . ?
C70 C71B 1.501(18) . ?
C71A H71A 0.9800 . ?
C71A H71B 0.9800 . ?
C71A C72A 1.501(13) . ?
C71B H71C 0.9800 . ?
C71B H71D 0.9800 . ?
C71B C72B 1.502(19) . ?
C72A H72A 0.9800 . ?
C72A H72B 0.9800 . ?
C72A C73 1.510(14) . ?
C72B H72C 0.9800 . ?
C72B H72D 0.9800 . ?
C72B C73 1.511(18) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C73 H73D 0.9800 . ?
C74 C75 1.358(18) . ?
C74 C78 1.383(18) . ?
C74 B4 1.584(16) . ?
C75 H75 0.9400 . ?
C76 H76 0.9400 . ?
C76 C77 1.31(2) . ?
C77 H77 0.9400 . ?
C77 C78 1.370(16) . ?
C78 H78 0.9400 . ?
Cl1 C81 1.728(13) . ?
Cl2 C81 1.707(14) . ?
Cl3 C81 1.787(14) . ?
C81 H81 0.9900 . ?
N28 C79 1.214(15) . ?
C79 C80 1.352(15) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C80 H80C 0.9700 . ?

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
N1 Au1 Au3 118.3(2) . . ?
N6 Au1 Au3 60.96(19) . . ?
N6 Au1 N1 178.3(3) . . ?
N2 Au2 Au3 118.00(19) . . ?
N3 Au2 Au3 61.1(2) . . ?
N3 Au2 N2 177.5(3) . . ?
Au1 Au3 Au2 61.621(10) . . ?
N4 Au3 Au1 121.4(2) . . ?
N4 Au3 Au2 59.8(2) . . ?
N4 Au3 N5 176.0(3) . . ?
N5 Au3 Au1 60.70(19) . . ?
N5 Au3 Au2 122.32(19) . . ?
N7 Fe1 N8 85.8(3) . . ?
N9 Fe1 N7 86.4(3) . . ?
N9 Fe1 N8 86.3(3) . . ?
N9 Fe1 N10 117.5(3) . . ?
N9 Fe1 N12 78.4(3) . . ?
N10 Fe1 N7 78.4(3) . . ?
N10 Fe1 N8 150.1(3) . . ?
N11 Fe1 N7 117.9(3) . . ?
N11 Fe1 N8 78.6(3) . . ?
N11 Fe1 N9 149.9(3) . . ?
N11 Fe1 N10 86.5(3) . . ?
N11 Fe1 N12 86.2(3) . . ?
N12 Fe1 N7 149.7(3) . . ?
N12 Fe1 N8 118.7(3) . . ?
N12 Fe1 N10 85.5(3) . . ?
N14 Fe2 N17 76.6(4) . . ?
N15 Fe2 N14 84.7(4) . . ?
N15 Fe2 N16 86.8(4) . . ?
N15 Fe2 N17 135.6(4) . . ?
N15 Fe2 N19 131.7(4) . . ?
N16 Fe2 N14 86.3(4) . . ?
N16 Fe2 N17 130.7(5) . . ?
N16 Fe2 N19 76.9(4) . . ?
N18 Fe2 N14 127.7(5) . . ?
N18 Fe2 N15 76.6(4) . . ?
N18 Fe2 N16 139.3(5) . . ?
N18 Fe2 N17 83.8(5) . . ?
N18 Fe2 N19 86.9(5) . . ?
N19 Fe2 N14 137.7(5) . . ?
N19 Fe2 N17 85.5(4) . . ?
N21 Fe3 N25 148.8(3) . . ?
N22 Fe3 N21 85.8(3) . . ?
N22 Fe3 N24 118.9(3) . . ?
N22 Fe3 N25 78.0(3) . . ?
N22 Fe3 N26 148.2(3) . . ?
N23 Fe3 N21 86.3(3) . . ?
N23 Fe3 N22 85.5(3) . . ?
N23 Fe3 N24 149.6(3) . . ?
N23 Fe3 N25 118.3(3) . . ?
N23 Fe3 N26 78.4(3) . . ?
N24 Fe3 N21 78.3(3) . . ?
N24 Fe3 N25 86.4(3) . . ?
N24 Fe3 N26 86.7(3) . . ?
N26 Fe3 N21 119.9(3) . . ?
N26 Fe3 N25 85.7(3) . . ?
N7 O1 B1 113.3(6) . . ?
N8 O2 B1 111.4(6) . . ?
N9 O3 B1 112.5(6) . . ?
N10 O4 B2 111.9(6) . . ?
N11 O5 B2 113.0(6) . . ?
N12 O6 B2 111.2(6) . . ?
N14 O7 B3 115.7(7) . . ?
N15 O8 B3 113.6(8) . . ?
N16 O9 B3 116.1(8) . . ?
N17 O10 B4 112.1(9) . . ?
N18 O11 B4 114.5(9) . . ?
N19 O12 B4 115.5(8) . . ?
N21 O13 B5 111.7(7) . . ?
N22 O14 B5 112.6(6) . . ?
N23 O15 B5 111.8(6) . . ?
N24 O16 B6 112.4(6) . . ?
N25 O17 B6 112.0(6) . . ?
N26 O18 B6 111.1(6) . . ?
N2 N1 Au1 120.9(5) . . ?
N2 N1 C1 108.8(7) . . ?
C1 N1 Au1 130.2(6) . . ?
N1 N2 Au2 120.6(5) . . ?
N1 N2 C3 108.3(7) . . ?
C3 N2 Au2 130.9(6) . . ?
N4 N3 Au2 116.9(5) . . ?
C4 N3 Au2 130.9(6) . . ?
C4 N3 N4 108.0(7) . . ?
N3 N4 Au3 121.3(5) . . ?
C6 N4 Au3 130.6(6) . . ?
C6 N4 N3 107.0(7) . . ?
N6 N5 Au3 119.6(5) . . ?
C7 N5 Au3 130.9(6) . . ?
C7 N5 N6 107.1(6) . . ?
N5 N6 Au1 118.6(5) . . ?
C9 N6 Au1 131.6(6) . . ?
C9 N6 N5 108.2(6) . . ?
O1 N7 Fe1 123.3(5) . . ?
C10 N7 Fe1 118.6(6) . . ?
C10 N7 O1 117.3(7) . . ?
O2 N8 Fe1 124.3(5) . . ?
C16 N8 Fe1 118.4(6) . . ?
C16 N8 O2 116.6(6) . . ?
O3 N9 Fe1 123.7(5) . . ?
C22 N9 Fe1 118.4(5) . . ?
C22 N9 O3 117.1(7) . . ?
O4 N10 Fe1 123.4(5) . . ?
C11 N10 Fe1 119.1(6) . . ?
C11 N10 O4 116.5(7) . . ?
O5 N11 Fe1 122.9(5) . . ?
C17 N11 Fe1 119.2(6) . . ?
C17 N11 O5 117.0(7) . . ?
O6 N12 Fe1 123.9(5) . . ?
C23 N12 Fe1 118.9(5) . . ?
C23 N12 O6 116.5(6) . . ?
C29 N13 C30 116.4(10) . . ?
O7 N14 Fe2 122.2(6) . . ?
C56 N14 Fe2 120.9(7) . . ?
C56 N14 O7 116.9(8) . . ?
O8 N15 Fe2 124.6(6) . . ?
C62 N15 Fe2 120.3(7) . . ?
C62 N15 O8 115.1(8) . . ?
O9 N16 Fe2 122.5(6) . . ?
C68 N16 Fe2 120.3(7) . . ?
C68 N16 O9 117.2(9) . . ?
O10 N17 Fe2 124.5(7) . . ?
C57 N17 Fe2 119.1(7) . . ?
C57 N17 O10 116.4(9) . . ?
O11 N18 Fe2 122.6(8) . . ?
C63 N18 Fe2 120.2(8) . . ?
C63 N18 O11 117.1(10) . . ?
O12 N19 Fe2 122.9(7) . . ?
C69 N19 Fe2 119.8(7) . . ?
C69 N19 O12 117.3(8) . . ?
C76 N20 C75 112.7(14) . . ?
O13 N21 Fe3 124.0(5) . . ?
C33 N21 Fe3 118.3(6) . . ?
C33 N21 O13 116.6(7) . . ?
O14 N22 Fe3 123.6(5) . . ?
C39 N22 Fe3 118.7(6) . . ?
C39 N22 O14 116.4(7) . . ?
O15 N23 Fe3 124.5(5) . . ?
C45 N23 Fe3 119.9(5) . . ?
C45 N23 O15 115.2(7) . . ?
O16 N24 Fe3 123.4(6) . . ?
C34 N24 Fe3 119.1(6) . . ?
C34 N24 O16 116.5(7) . . ?
O17 N25 Fe3 123.2(5) . . ?
C40 N25 Fe3 119.3(6) . . ?
C40 N25 O17 116.9(7) . . ?
O18 N26 Fe3 123.5(5) . . ?
C46 N26 Fe3 118.8(6) . . ?
C46 N26 O18 116.4(7) . . ?
C52 N27 C53 113.2(11) . . ?
N1 C1 H1 125.1 . . ?
N1 C1 C2 109.8(8) . . ?
C2 C1 H1 125.1 . . ?
C1 C2 B1 126.7(8) . . ?
C3 C2 C1 104.1(7) . . ?
C3 C2 B1 127.1(8) . . ?
N2 C3 C2 108.9(7) . . ?
N2 C3 H3 125.5 . . ?
C2 C3 H3 125.5 . . ?
N3 C4 H4 124.3 . . ?
N3 C4 C5 111.4(8) . . ?
C5 C4 H4 124.3 . . ?
C4 C5 B3 129.1(9) . . ?
C6 C5 C4 102.5(7) . . ?
C6 C5 B3 128.0(9) . . ?
N4 C6 C5 111.1(8) . . ?
N4 C6 H6 124.4 . . ?
C5 C6 H6 124.4 . . ?
N5 C7 H7 123.9 . . ?
N5 C7 C8 112.2(8) . . ?
C8 C7 H7 123.9 . . ?
C7 C8 C9 103.1(7) . . ?
C7 C8 B5 123.7(8) . . ?
C9 C8 B5 132.7(8) . . ?
N6 C9 C8 109.3(7) . . ?
N6 C9 H9 125.3 . . ?
C8 C9 H9 125.3 . . ?
N7 C10 C11 112.4(8) . . ?
N7 C10 C15 125.3(9) . . ?
C11 C10 C15 122.2(9) . . ?
N10 C11 C10 111.2(8) . . ?
N10 C11 C12 125.7(9) . . ?
C10 C11 C12 123.1(9) . . ?
C11 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
C11 C12 C13 111.8(9) . . ?
H12A C12 H12B 107.9 . . ?
C13 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
C12 C13 H13A 108.8 . . ?
C12 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 C12 113.8(10) . . ?
C14 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
C13 C14 H14A 108.7 . . ?
C13 C14 H14B 108.7 . . ?
C13 C14 C15 114.4(9) . . ?
H14A C14 H14B 107.6 . . ?
C15 C14 H14A 108.7 . . ?
C15 C14 H14B 108.7 . . ?
C10 C15 C14 110.7(8) . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
N8 C16 C17 111.8(7) . . ?
N8 C16 C21 126.5(8) . . ?
C17 C16 C21 121.6(7) . . ?
N11 C17 C16 111.8(7) . . ?
N11 C17 C18 126.7(8) . . ?
C16 C17 C18 121.4(7) . . ?
C17 C18 H18C 110.0 . . ?
C17 C18 H18D 110.0 . . ?
C17 C18 H18A 109.1 . . ?
C17 C18 H18B 109.1 . . ?
C17 C18 C19A 112.3(8) . . ?
C17 C18 C19B 108.6(13) . . ?
H18C C18 H18D 108.4 . . ?
H18A C18 H18B 107.9 . . ?
C19A C18 H18A 109.1 . . ?
C19A C18 H18B 109.1 . . ?
C19B C18 H18C 110.0 . . ?
C19B C18 H18D 110.0 . . ?
C18 C19A H19A 109.5 . . ?
C18 C19A H19B 109.5 . . ?
H19A C19A H19B 108.1 . . ?
C20A C19A C18 110.7(11) . . ?
C20A C19A H19A 109.5 . . ?
C20A C19A H19B 109.5 . . ?
C18 C19B H19C 109.2 . . ?
C18 C19B H19D 109.2 . . ?
H19C C19B H19D 107.9 . . ?
C20B C19B C18 112(2) . . ?
C20B C19B H19C 109.2 . . ?
C20B C19B H19D 109.2 . . ?
C19A C20A H20A 109.4 . . ?
C19A C20A H20B 109.4 . . ?
C19A C20A C21 111.1(10) . . ?
H20A C20A H20B 108.0 . . ?
C21 C20A H20A 109.4 . . ?
C21 C20A H20B 109.4 . . ?
C19B C20B H20C 109.4 . . ?
C19B C20B H20D 109.4 . . ?
C19B C20B C21 111(2) . . ?
H20C C20B H20D 108.0 . . ?
C21 C20B H20C 109.4 . . ?
C21 C20B H20D 109.4 . . ?
C16 C21 C20A 112.0(8) . . ?
C16 C21 C20B 112.5(13) . . ?
C16 C21 H21A 109.2 . . ?
C16 C21 H21B 109.2 . . ?
C16 C21 H21C 109.1 . . ?
C16 C21 H21D 109.1 . . ?
C20A C21 H21A 109.2 . . ?
C20A C21 H21B 109.2 . . ?
C20B C21 H21C 109.1 . . ?
C20B C21 H21D 109.1 . . ?
H21A C21 H21B 107.9 . . ?
H21C C21 H21D 107.8 . . ?
N9 C22 C23 112.9(7) . . ?
N9 C22 C27 125.0(7) . . ?
C23 C22 C27 122.1(7) . . ?
N12 C23 C22 111.1(7) . . ?
N12 C23 C24 125.6(7) . . ?
C22 C23 C24 123.3(7) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 C25 110.8(7) . . ?
H24A C24 H24B 108.1 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C24 C25 H25A 109.2 . . ?
C24 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C26 C25 C24 111.8(7) . . ?
C26 C25 H25A 109.2 . . ?
C26 C25 H25B 109.2 . . ?
C25 C26 H26A 109.1 . . ?
C25 C26 H26B 109.1 . . ?
C25 C26 C27 112.6(8) . . ?
H26A C26 H26B 107.8 . . ?
C27 C26 H26A 109.1 . . ?
C27 C26 H26B 109.1 . . ?
C22 C27 C26 110.1(7) . . ?
C22 C27 H27A 109.6 . . ?
C22 C27 H27B 109.6 . . ?
C26 C27 H27A 109.6 . . ?
C26 C27 H27B 109.6 . . ?
H27A C27 H27B 108.2 . . ?
C29 C28 B2 121.9(9) . . ?
C32 C28 C29 117.0(9) . . ?
C32 C28 B2 121.1(8) . . ?
N13 C29 C28 123.8(11) . . ?
N13 C29 H29 118.1 . . ?
C28 C29 H29 118.1 . . ?
N13 C30 H30 117.9 . . ?
N13 C30 C31 124.3(10) . . ?
C31 C30 H30 117.9 . . ?
C30 C31 H31 120.8 . . ?
C30 C31 C32 118.3(11) . . ?
C32 C31 H31 120.8 . . ?
C28 C32 H32 119.9 . . ?
C31 C32 C28 120.3(10) . . ?
C31 C32 H32 119.9 . . ?
N21 C33 C34 112.6(8) . . ?
N21 C33 C38 126.4(8) . . ?
C34 C33 C38 120.9(8) . . ?
N24 C34 C33 111.0(8) . . ?
N24 C34 C35 125.6(8) . . ?
C33 C34 C35 123.4(9) . . ?
C34 C35 H35A 109.4 . . ?
C34 C35 H35B 109.4 . . ?
C34 C35 H35C 109.6 . . ?
C34 C35 H35D 109.6 . . ?
C34 C35 C36A 111.0(9) . . ?
C34 C35 C36B 110.5(14) . . ?
H35A C35 H35B 108.0 . . ?
H35C C35 H35D 108.1 . . ?
C36A C35 H35A 109.4 . . ?
C36A C35 H35B 109.4 . . ?
C36B C35 H35C 109.6 . . ?
C36B C35 H35D 109.6 . . ?
C35 C36A H36A 109.7 . . ?
C35 C36A H36B 109.7 . . ?
H36A C36A H36B 108.2 . . ?
C37A C36A C35 109.8(12) . . ?
C37A C36A H36A 109.7 . . ?
C37A C36A H36B 109.7 . . ?
C35 C36B H36C 108.4 . . ?
C35 C36B H36D 108.4 . . ?
C35 C36B C37B 115(2) . . ?
H36C C36B H36D 107.5 . . ?
C37B C36B H36C 108.4 . . ?
C37B C36B H36D 108.4 . . ?
C36A C37A H37A 109.5 . . ?
C36A C37A H37B 109.5 . . ?
C36A C37A C38 110.9(12) . . ?
H37A C37A H37B 108.0 . . ?
C38 C37A H37A 109.5 . . ?
C38 C37A H37B 109.5 . . ?
C36B C37B H37C 109.6 . . ?
C36B C37B H37D 109.6 . . ?
C36B C37B C38 110(2) . . ?
H37C C37B H37D 108.1 . . ?
C38 C37B H37C 109.6 . . ?
C38 C37B H37D 109.6 . . ?
C33 C38 C37A 111.1(9) . . ?
C33 C38 C37B 113.9(14) . . ?
C33 C38 H38A 109.4 . . ?
C33 C38 H38B 109.4 . . ?
C33 C38 H38C 108.8 . . ?
C33 C38 H38D 108.8 . . ?
C37A C38 H38A 109.4 . . ?
C37A C38 H38B 109.4 . . ?
C37B C38 H38C 108.8 . . ?
C37B C38 H38D 108.8 . . ?
H38A C38 H38B 108.0 . . ?
H38C C38 H38D 107.7 . . ?
N22 C39 C40 112.2(7) . . ?
N22 C39 C44 126.2(8) . . ?
C40 C39 C44 121.7(8) . . ?
N25 C40 C39 110.9(8) . . ?
N25 C40 C41 127.4(7) . . ?
C39 C40 C41 121.6(7) . . ?
C40 C41 H41A 109.3 . . ?
C40 C41 H41B 109.3 . . ?
C40 C41 C42 111.6(8) . . ?
H41A C41 H41B 108.0 . . ?
C42 C41 H41A 109.3 . . ?
C42 C41 H41B 109.3 . . ?
C41 C42 H42A 109.2 . . ?
C41 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?
C43 C42 C41 112.0(9) . . ?
C43 C42 H42A 109.2 . . ?
C43 C42 H42B 109.2 . . ?
C42 C43 H43A 108.4 . . ?
C42 C43 H43B 108.4 . . ?
C42 C43 C44 115.3(8) . . ?
H43A C43 H43B 107.5 . . ?
C44 C43 H43A 108.4 . . ?
C44 C43 H43B 108.4 . . ?
C39 C44 H44A 109.3 . . ?
C39 C44 H44B 109.3 . . ?
C43 C44 C39 111.7(8) . . ?
C43 C44 H44A 109.3 . . ?
C43 C44 H44B 109.3 . . ?
H44A C44 H44B 107.9 . . ?
N23 C45 C46 109.5(7) . . ?
N23 C45 C50 126.8(7) . . ?
C46 C45 C50 123.7(8) . . ?
N26 C46 C45 112.9(7) . . ?
N26 C46 C47 126.7(7) . . ?
C45 C46 C47 120.4(7) . . ?
C46 C47 H47A 108.7 . . ?
C46 C47 H47B 108.7 . . ?
C46 C47 H47C 109.9 . . ?
C46 C47 H47D 109.9 . . ?
C46 C47 C48A 114.0(9) . . ?
H47A C47 H47B 107.6 . . ?
H47C C47 H47D 108.3 . . ?
C48A C47 H47A 108.7 . . ?
C48A C47 H47B 108.7 . . ?
C48B C47 C46 109.0(12) . . ?
C48B C47 H47C 109.9 . . ?
C48B C47 H47D 109.9 . . ?
C47 C48A H48A 108.8 . . ?
C47 C48A H48B 108.8 . . ?
H48A C48A H48B 107.7 . . ?
C49A C48A C47 113.8(11) . . ?
C49A C48A H48A 108.8 . . ?
C49A C48A H48B 108.8 . . ?
C47 C48B H48C 110.2 . . ?
C47 C48B H48D 110.2 . . ?
C47 C48B C49B 107.7(18) . . ?
H48C C48B H48D 108.5 . . ?
C49B C48B H48C 110.2 . . ?
C49B C48B H48D 110.2 . . ?
C48A C49A H49A 108.7 . . ?
C48A C49A H49B 108.7 . . ?
C48A C49A C50 114.4(12) . . ?
H49A C49A H49B 107.6 . . ?
C50 C49A H49A 108.7 . . ?
C50 C49A H49B 108.7 . . ?
C48B C49B H49C 109.5 . . ?
C48B C49B H49D 109.5 . . ?
H49C C49B H49D 108.1 . . ?
C50 C49B C48B 110.8(18) . . ?
C50 C49B H49C 109.5 . . ?
C50 C49B H49D 109.5 . . ?
C45 C50 C49A 111.9(9) . . ?
C45 C50 C49B 109.2(11) . . ?
C45 C50 H50A 109.2 . . ?
C45 C50 H50B 109.2 . . ?
C45 C50 H50C 109.8 . . ?
C45 C50 H50D 109.8 . . ?
C49A C50 H50A 109.2 . . ?
C49A C50 H50B 109.2 . . ?
C49B C50 H50C 109.8 . . ?
C49B C50 H50D 109.8 . . ?
H50A C50 H50B 107.9 . . ?
H50C C50 H50D 108.3 . . ?
C52 C51 C55 115.5(9) . . ?
C52 C51 B6 122.8(10) . . ?
C55 C51 B6 121.7(10) . . ?
N27 C52 H52 118.7 . . ?
C51 C52 N27 122.5(12) . . ?
C51 C52 H52 118.7 . . ?
N27 C53 H53 116.5 . . ?
C54 C53 N27 127.0(10) . . ?
C54 C53 H53 116.5 . . ?
C53 C54 H54 121.9 . . ?
C53 C54 C55 116.2(12) . . ?
C55 C54 H54 121.9 . . ?
C51 C55 H55 117.3 . . ?
C54 C55 C51 125.4(12) . . ?
C54 C55 H55 117.3 . . ?
N14 C56 C57 111.1(8) . . ?
N14 C56 C61 126.1(9) . . ?
C57 C56 C61 122.8(9) . . ?
N17 C57 C56 112.3(9) . . ?
N17 C57 C58 125.4(10) . . ?
C56 C57 C58 122.3(9) . . ?
C57 C58 H58A 109.7 . . ?
C57 C58 H58B 109.7 . . ?
C57 C58 C59 109.7(9) . . ?
H58A C58 H58B 108.2 . . ?
C59 C58 H58A 109.7 . . ?
C59 C58 H58B 109.7 . . ?
C58 C59 H59A 109.8 . . ?
C58 C59 H59B 109.8 . . ?
H59A C59 H59B 108.3 . . ?
C60 C59 C58 109.2(10) . . ?
C60 C59 H59A 109.8 . . ?
C60 C59 H59B 109.8 . . ?
C59 C60 H60A 108.3 . . ?
C59 C60 H60B 108.3 . . ?
C59 C60 C61 115.9(9) . . ?
H60A C60 H60B 107.4 . . ?
C61 C60 H60A 108.3 . . ?
C61 C60 H60B 108.3 . . ?
C56 C61 C60 110.9(9) . . ?
C56 C61 H61A 109.5 . . ?
C56 C61 H61B 109.5 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 108.0 . . ?
N15 C62 C63 110.9(9) . . ?
N15 C62 C67 124.6(9) . . ?
C63 C62 C67 124.5(9) . . ?
N18 C63 C62 112.0(9) . . ?
N18 C63 C64 124.8(11) . . ?
C62 C63 C64 123.1(10) . . ?
C63 C64 H64A 110.3 . . ?
C63 C64 H64B 110.3 . . ?
C63 C64 C65 107.2(9) . . ?
H64A C64 H64B 108.5 . . ?
C65 C64 H64A 110.3 . . ?
C65 C64 H64B 110.3 . . ?
C64 C65 H65A 109.1 . . ?
C64 C65 H65B 109.1 . . ?
H65A C65 H65B 107.9 . . ?
C66 C65 C64 112.3(10) . . ?
C66 C65 H65A 109.1 . . ?
C66 C65 H65B 109.1 . . ?
C65 C66 H66A 109.2 . . ?
C65 C66 H66B 109.2 . . ?
C65 C66 C67 112.2(9) . . ?
H66A C66 H66B 107.9 . . ?
C67 C66 H66A 109.2 . . ?
C67 C66 H66B 109.2 . . ?
C62 C67 C66 110.0(9) . . ?
C62 C67 H67A 109.7 . . ?
C62 C67 H67B 109.7 . . ?
C66 C67 H67A 109.7 . . ?
C66 C67 H67B 109.7 . . ?
H67A C67 H67B 108.2 . . ?
N16 C68 C69 111.1(9) . . ?
N16 C68 C73 125.4(9) . . ?
C69 C68 C73 123.3(9) . . ?
N19 C69 C68 111.6(9) . . ?
N19 C69 C70 124.7(9) . . ?
C68 C69 C70 123.6(9) . . ?
C69 C70 H70A 109.7 . . ?
C69 C70 H70B 109.7 . . ?
C69 C70 H70C 109.6 . . ?
C69 C70 H70D 109.6 . . ?
C69 C70 C71A 109.8(10) . . ?
H70A C70 H70B 108.2 . . ?
H70C C70 H70D 108.1 . . ?
C71A C70 H70A 109.7 . . ?
C71A C70 H70B 109.7 . . ?
C71B C70 C69 110.2(15) . . ?
C71B C70 H70C 109.6 . . ?
C71B C70 H70D 109.6 . . ?
C70 C71A H71A 108.7 . . ?
C70 C71A H71B 108.7 . . ?
H71A C71A H71B 107.6 . . ?
C72A C71A C70 114.4(15) . . ?
C72A C71A H71A 108.7 . . ?
C72A C71A H71B 108.7 . . ?
C70 C71B H71C 108.5 . . ?
C70 C71B H71D 108.5 . . ?
C70 C71B C72B 115(3) . . ?
H71C C71B H71D 107.5 . . ?
C72B C71B H71C 108.5 . . ?
C72B C71B H71D 108.5 . . ?
C71A C72A H72A 109.1 . . ?
C71A C72A H72B 109.1 . . ?
C71A C72A C73 112.5(14) . . ?
H72A C72A H72B 107.8 . . ?
C73 C72A H72A 109.1 . . ?
C73 C72A H72B 109.1 . . ?
C71B C72B H72C 108.7 . . ?
C71B C72B H72D 108.7 . . ?
C71B C72B C73 114(2) . . ?
H72C C72B H72D 107.6 . . ?
C73 C72B H72C 108.7 . . ?
C73 C72B H72D 108.7 . . ?
C68 C73 C72A 110.4(11) . . ?
C68 C73 C72B 111.7(16) . . ?
C68 C73 H73A 109.6 . . ?
C68 C73 H73B 109.6 . . ?
C68 C73 H73C 109.3 . . ?
C68 C73 H73D 109.3 . . ?
C72A C73 H73A 109.6 . . ?
C72A C73 H73B 109.6 . . ?
C72B C73 H73C 109.3 . . ?
C72B C73 H73D 109.3 . . ?
H73A C73 H73B 108.1 . . ?
H73C C73 H73D 107.9 . . ?
C75 C74 C78 114.3(11) . . ?
C75 C74 B4 123.6(13) . . ?
C78 C74 B4 122.0(13) . . ?
N20 C75 C74 127.0(14) . . ?
N20 C75 H75 116.5 . . ?
C74 C75 H75 116.5 . . ?
N20 C76 H76 116.6 . . ?
C77 C76 N20 126.8(14) . . ?
C77 C76 H76 116.6 . . ?
C76 C77 H77 121.4 . . ?
C76 C77 C78 117.3(15) . . ?
C78 C77 H77 121.4 . . ?
C74 C78 H78 119.1 . . ?
C77 C78 C74 121.9(15) . . ?
C77 C78 H78 119.1 . . ?
O1 B1 O2 109.5(7) . . ?
O1 B1 O3 109.9(7) . . ?
O1 B1 C2 107.0(7) . . ?
O2 B1 O3 109.0(7) . . ?
O2 B1 C2 115.0(7) . . ?
O3 B1 C2 106.2(7) . . ?
O4 B2 O5 110.5(7) . . ?
O4 B2 O6 110.3(7) . . ?
O4 B2 C28 110.5(7) . . ?
O5 B2 O6 109.4(7) . . ?
O5 B2 C28 107.4(7) . . ?
O6 B2 C28 108.7(7) . . ?
O7 B3 C5 109.2(8) . . ?
O8 B3 O7 107.3(9) . . ?
O8 B3 C5 109.3(9) . . ?
O9 B3 O7 105.6(10) . . ?
O9 B3 O8 112.4(9) . . ?
O9 B3 C5 112.8(9) . . ?
O10 B4 C74 110.1(12) . . ?
O11 B4 O10 106.2(11) . . ?
O11 B4 C74 106.4(12) . . ?
O12 B4 O10 110.2(12) . . ?
O12 B4 O11 112.1(12) . . ?
O12 B4 C74 111.6(11) . . ?
O13 B5 O14 109.7(8) . . ?
O13 B5 O15 111.8(8) . . ?
O13 B5 C8 113.9(8) . . ?
O14 B5 O15 108.8(8) . . ?
O14 B5 C8 107.4(7) . . ?
O15 B5 C8 105.0(7) . . ?
O16 B6 O17 110.7(7) . . ?
O16 B6 C51 108.4(8) . . ?
O17 B6 C51 107.5(8) . . ?
O18 B6 O16 110.7(8) . . ?
O18 B6 O17 109.8(7) . . ?
O18 B6 C51 109.6(7) . . ?
Cl1 C81 Cl3 106.9(9) . . ?
Cl1 C81 H81 110.8 . . ?
Cl2 C81 Cl1 109.4(9) . . ?
Cl2 C81 Cl3 108.1(8) . . ?
Cl2 C81 H81 110.8 . . ?
Cl3 C81 H81 110.8 . . ?
N28 C79 C80 168(2) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 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
Au1 N1 N2 Au2 -9.1(9) . . . . ?
Au1 N1 N2 C3 175.5(5) . . . . ?
Au1 N1 C1 C2 -176.8(6) . . . . ?
Au1 N6 C9 C8 165.6(6) . . . . ?
Au2 N2 C3 C2 -172.5(6) . . . . ?
Au2 N3 N4 Au3 -11.0(9) . . . . ?
Au2 N3 N4 C6 158.4(5) . . . . ?
Au2 N3 C4 C5 -154.4(7) . . . . ?
Au3 N4 C6 C5 168.7(6) . . . . ?
Au3 N5 N6 Au1 -3.9(8) . . . . ?
Au3 N5 N6 C9 163.3(6) . . . . ?
Au3 N5 C7 C8 -160.9(6) . . . . ?
Fe1 N7 C10 C11 3.8(11) . . . . ?
Fe1 N7 C10 C15 -177.6(8) . . . . ?
Fe1 N8 C16 C17 2.9(10) . . . . ?
Fe1 N8 C16 C21 -175.5(7) . . . . ?
Fe1 N9 C22 C23 4.4(9) . . . . ?
Fe1 N9 C22 C27 -174.2(6) . . . . ?
Fe1 N10 C11 C10 4.9(11) . . . . ?
Fe1 N10 C11 C12 -176.1(8) . . . . ?
Fe1 N11 C17 C16 4.8(10) . . . . ?
Fe1 N11 C17 C18 -170.7(7) . . . . ?
Fe1 N12 C23 C22 4.2(9) . . . . ?
Fe1 N12 C23 C24 -174.8(6) . . . . ?
Fe2 N14 C56 C57 0.0(15) . . . . ?
Fe2 N14 C56 C61 -180.0(9) . . . . ?
Fe2 N15 C62 C63 -1.1(14) . . . . ?
Fe2 N15 C62 C67 177.7(8) . . . . ?
Fe2 N16 C68 C69 -5.3(16) . . . . ?
Fe2 N16 C68 C73 179.5(10) . . . . ?
Fe2 N17 C57 C56 -1.5(15) . . . . ?
Fe2 N17 C57 C58 -179.1(9) . . . . ?
Fe2 N18 C63 C62 -1.9(16) . . . . ?
Fe2 N18 C63 C64 178.7(9) . . . . ?
Fe2 N19 C69 C68 -3.6(15) . . . . ?
Fe2 N19 C69 C70 178.0(9) . . . . ?
Fe3 N21 C33 C34 -6.6(11) . . . . ?
Fe3 N21 C33 C38 175.0(8) . . . . ?
Fe3 N22 C39 C40 -10.1(10) . . . . ?
Fe3 N22 C39 C44 168.8(7) . . . . ?
Fe3 N23 C45 C46 -3.0(11) . . . . ?
Fe3 N23 C45 C50 177.7(7) . . . . ?
Fe3 N24 C34 C33 -7.9(10) . . . . ?
Fe3 N24 C34 C35 173.5(7) . . . . ?
Fe3 N25 C40 C39 -5.8(10) . . . . ?
Fe3 N25 C40 C41 174.2(7) . . . . ?
Fe3 N26 C46 C45 -8.7(11) . . . . ?
Fe3 N26 C46 C47 171.2(8) . . . . ?
O1 N7 C10 C11 174.2(7) . . . . ?
O1 N7 C10 C15 -7.3(14) . . . . ?
O2 N8 C16 C17 174.3(7) . . . . ?
O2 N8 C16 C21 -4.1(13) . . . . ?
O3 N9 C22 C23 174.4(6) . . . . ?
O3 N9 C22 C27 -4.2(12) . . . . ?
O4 N10 C11 C10 173.7(7) . . . . ?
O4 N10 C11 C12 -7.2(14) . . . . ?
O5 N11 C17 C16 174.6(7) . . . . ?
O5 N11 C17 C18 -0.9(13) . . . . ?
O6 N12 C23 C22 174.9(6) . . . . ?
O6 N12 C23 C24 -4.0(12) . . . . ?
O7 N14 C56 C57 -178.8(10) . . . . ?
O7 N14 C56 C61 1.2(18) . . . . ?
O8 N15 C62 C63 179.9(10) . . . . ?
O8 N15 C62 C67 -1.3(16) . . . . ?
O9 N16 C68 C69 176.0(10) . . . . ?
O9 N16 C68 C73 1(2) . . . . ?
O10 N17 C57 C56 178.9(10) . . . . ?
O10 N17 C57 C58 1.2(19) . . . . ?
O11 N18 C63 C62 177.5(10) . . . . ?
O11 N18 C63 C64 -2(2) . . . . ?
O12 N19 C69 C68 177.1(11) . . . . ?
O12 N19 C69 C70 -1.2(19) . . . . ?
O13 N21 C33 C34 -175.4(7) . . . . ?
O13 N21 C33 C38 6.2(15) . . . . ?
O14 N22 C39 C40 -177.1(7) . . . . ?
O14 N22 C39 C44 1.7(14) . . . . ?
O15 N23 C45 C46 -176.0(7) . . . . ?
O15 N23 C45 C50 4.7(14) . . . . ?
O16 N24 C34 C33 -176.8(7) . . . . ?
O16 N24 C34 C35 4.7(13) . . . . ?
O17 N25 C40 C39 -177.3(7) . . . . ?
O17 N25 C40 C41 2.8(13) . . . . ?
O18 N26 C46 C45 -176.2(7) . . . . ?
O18 N26 C46 C47 3.6(14) . . . . ?
N1 N2 C3 C2 2.2(10) . . . . ?
N1 C1 C2 C3 2.1(10) . . . . ?
N1 C1 C2 B1 -162.2(8) . . . . ?
N2 N1 C1 C2 -0.8(10) . . . . ?
N3 N4 C6 C5 0.7(10) . . . . ?
N3 C4 C5 C6 -0.8(10) . . . . ?
N3 C4 C5 B3 172.7(10) . . . . ?
N4 N3 C4 C5 1.2(11) . . . . ?
N5 N6 C9 C8 0.6(10) . . . . ?
N5 C7 C8 C9 -0.5(11) . . . . ?
N5 C7 C8 B5 172.2(9) . . . . ?
N6 N5 C7 C8 0.9(11) . . . . ?
N7 O1 B1 O2 -68.7(8) . . . . ?
N7 O1 B1 O3 51.1(8) . . . . ?
N7 O1 B1 C2 166.0(6) . . . . ?
N7 C10 C11 N10 -5.4(12) . . . . ?
N7 C10 C11 C12 175.6(9) . . . . ?
N7 C10 C15 C14 168.5(10) . . . . ?
N8 O2 B1 O1 52.1(8) . . . . ?
N8 O2 B1 O3 -68.2(8) . . . . ?
N8 O2 B1 C2 172.6(7) . . . . ?
N8 C16 C17 N11 -4.8(11) . . . . ?
N8 C16 C17 C18 171.0(8) . . . . ?
N8 C16 C21 C20A 169.5(10) . . . . ?
N8 C16 C21 C20B -164.1(15) . . . . ?
N9 O3 B1 O1 -66.4(8) . . . . ?
N9 O3 B1 O2 53.7(9) . . . . ?
N9 O3 B1 C2 178.2(6) . . . . ?
N9 C22 C23 N12 -5.3(10) . . . . ?
N9 C22 C23 C24 173.6(7) . . . . ?
N9 C22 C27 C26 -160.4(8) . . . . ?
N10 O4 B2 O5 52.1(9) . . . . ?
N10 O4 B2 O6 -69.0(8) . . . . ?
N10 O4 B2 C28 170.8(7) . . . . ?
N10 C11 C12 C13 171.6(10) . . . . ?
N11 O5 B2 O4 -68.8(9) . . . . ?
N11 O5 B2 O6 52.9(9) . . . . ?
N11 O5 B2 C28 170.7(7) . . . . ?
N11 C17 C18 C19A 167.0(10) . . . . ?
N11 C17 C18 C19B -157.4(15) . . . . ?
N12 O6 B2 O4 52.9(8) . . . . ?
N12 O6 B2 O5 -68.8(8) . . . . ?
N12 O6 B2 C28 174.3(6) . . . . ?
N12 C23 C24 C25 -162.0(8) . . . . ?
N13 C30 C31 C32 -2.2(18) . . . . ?
N14 Fe2 N15 O8 48.2(9) . . . . ?
N14 Fe2 N15 C62 -130.7(10) . . . . ?
N14 Fe2 N16 O9 -37.7(10) . . . . ?
N14 Fe2 N16 C68 143.6(11) . . . . ?
N14 Fe2 N18 O11 -106.1(10) . . . . ?
N14 Fe2 N18 C63 73.3(12) . . . . ?
N14 Fe2 N19 O12 110.7(10) . . . . ?
N14 Fe2 N19 C69 -68.5(12) . . . . ?
N14 O7 B3 O8 62.1(12) . . . . ?
N14 O7 B3 O9 -58.0(12) . . . . ?
N14 O7 B3 C5 -179.5(9) . . . . ?
N14 C56 C57 N17 0.9(16) . . . . ?
N14 C56 C57 C58 178.7(11) . . . . ?
N14 C56 C61 C60 174.1(12) . . . . ?
N15 Fe2 N14 O7 -42.3(9) . . . . ?
N15 Fe2 N14 C56 138.9(11) . . . . ?
N15 Fe2 N16 O9 47.1(10) . . . . ?
N15 Fe2 N16 C68 -131.5(11) . . . . ?
N15 Fe2 N18 O11 -178.3(11) . . . . ?
N15 Fe2 N18 C63 1.1(11) . . . . ?
N15 Fe2 N19 O12 -106.5(10) . . . . ?
N15 Fe2 N19 C69 74.2(12) . . . . ?
N15 O8 B3 O7 -56.8(11) . . . . ?
N15 O8 B3 O9 58.9(13) . . . . ?
N15 O8 B3 C5 -175.0(8) . . . . ?
N15 C62 C63 N18 1.8(16) . . . . ?
N15 C62 C63 C64 -178.8(11) . . . . ?
N15 C62 C67 C66 -173.1(11) . . . . ?
N16 Fe2 N14 O7 44.8(10) . . . . ?
N16 Fe2 N14 C56 -134.0(11) . . . . ?
N16 Fe2 N15 O8 -38.4(9) . . . . ?
N16 Fe2 N15 C62 142.7(9) . . . . ?
N16 Fe2 N18 O11 113.2(10) . . . . ?
N16 Fe2 N18 C63 -67.4(14) . . . . ?
N16 Fe2 N19 O12 180.0(11) . . . . ?
N16 Fe2 N19 C69 0.8(10) . . . . ?
N16 O9 B3 O7 66.2(12) . . . . ?
N16 O9 B3 O8 -50.6(14) . . . . ?
N16 O9 B3 C5 -174.7(9) . . . . ?
N16 C68 C69 N19 5.4(17) . . . . ?
N16 C68 C69 C70 -176.3(12) . . . . ?
N16 C68 C73 C72A -168.9(14) . . . . ?
N16 C68 C73 C72B 164(2) . . . . ?
N17 Fe2 N14 O7 178.2(10) . . . . ?
N17 Fe2 N14 C56 -0.6(10) . . . . ?
N17 Fe2 N15 O8 112.8(8) . . . . ?
N17 Fe2 N15 C62 -66.1(11) . . . . ?
N17 Fe2 N16 O9 -106.5(10) . . . . ?
N17 Fe2 N16 C68 74.9(12) . . . . ?
N17 Fe2 N18 O11 -38.4(10) . . . . ?
N17 Fe2 N18 C63 141.0(12) . . . . ?
N17 Fe2 N19 O12 46.4(10) . . . . ?
N17 Fe2 N19 C69 -132.9(11) . . . . ?
N17 O10 B4 O11 -57.7(14) . . . . ?
N17 O10 B4 O12 63.9(15) . . . . ?
N17 O10 B4 C74 -172.5(11) . . . . ?
N17 C57 C58 C59 156.0(12) . . . . ?
N18 Fe2 N14 O7 -110.8(10) . . . . ?
N18 Fe2 N14 C56 70.5(11) . . . . ?
N18 Fe2 N15 O8 179.0(9) . . . . ?
N18 Fe2 N15 C62 0.1(9) . . . . ?
N18 Fe2 N16 O9 112.1(10) . . . . ?
N18 Fe2 N16 C68 -66.5(13) . . . . ?
N18 Fe2 N19 O12 -37.6(10) . . . . ?
N18 Fe2 N19 C69 143.2(11) . . . . ?
N18 O11 B4 O10 69.3(14) . . . . ?
N18 O11 B4 O12 -51.2(14) . . . . ?
N18 O11 B4 C74 -173.5(10) . . . . ?
N18 C63 C64 C65 -159.7(13) . . . . ?
N19 Fe2 N14 O7 110.7(9) . . . . ?
N19 Fe2 N14 C56 -68.0(12) . . . . ?
N19 Fe2 N15 O8 -107.7(9) . . . . ?
N19 Fe2 N15 C62 73.4(10) . . . . ?
N19 Fe2 N16 O9 -178.6(11) . . . . ?
N19 Fe2 N16 C68 2.7(10) . . . . ?
N19 Fe2 N18 O11 47.4(10) . . . . ?
N19 Fe2 N18 C63 -133.2(12) . . . . ?
N19 O12 B4 O10 -56.5(16) . . . . ?
N19 O12 B4 O11 61.6(15) . . . . ?
N19 O12 B4 C74 -179.1(12) . . . . ?
N19 C69 C70 C71A -168.6(14) . . . . ?
N19 C69 C70 C71B 164(2) . . . . ?
N20 C76 C77 C78 -2(3) . . . . ?
N21 Fe3 N23 O15 49.8(7) . . . . ?
N21 Fe3 N23 C45 -122.5(7) . . . . ?
N21 O13 B5 O14 -55.2(9) . . . . ?
N21 O13 B5 O15 65.5(9) . . . . ?
N21 O13 B5 C8 -175.6(7) . . . . ?
N21 C33 C34 N24 9.0(12) . . . . ?
N21 C33 C34 C35 -172.3(9) . . . . ?
N21 C33 C38 C37A -170.7(11) . . . . ?
N21 C33 C38 C37B 160.2(17) . . . . ?
N22 Fe3 N23 O15 -36.3(7) . . . . ?
N22 Fe3 N23 C45 151.5(8) . . . . ?
N22 O14 B5 O13 69.1(9) . . . . ?
N22 O14 B5 O15 -53.5(9) . . . . ?
N22 O14 B5 C8 -166.7(7) . . . . ?
N22 C39 C40 N25 9.9(11) . . . . ?
N22 C39 C40 C41 -170.2(8) . . . . ?
N22 C39 C44 C43 164.3(9) . . . . ?
N23 O15 B5 O13 -53.4(10) . . . . ?
N23 O15 B5 O14 67.8(9) . . . . ?
N23 O15 B5 C8 -177.4(7) . . . . ?
N23 C45 C46 N26 7.2(12) . . . . ?
N23 C45 C46 C47 -172.6(8) . . . . ?
N23 C45 C50 C49A 157.7(11) . . . . ?
N23 C45 C50 C49B -172.6(14) . . . . ?
N24 Fe3 N23 O15 109.0(8) . . . . ?
N24 Fe3 N23 C45 -63.3(10) . . . . ?
N24 O16 B6 O17 67.9(9) . . . . ?
N24 O16 B6 O18 -54.1(9) . . . . ?
N24 O16 B6 C51 -174.4(7) . . . . ?
N24 C34 C35 C36A -168.7(10) . . . . ?
N24 C34 C35 C36B 159.3(16) . . . . ?
N25 Fe3 N23 O15 -110.1(7) . . . . ?
N25 Fe3 N23 C45 77.7(8) . . . . ?
N25 O17 B6 O16 -52.8(9) . . . . ?
N25 O17 B6 O18 69.7(9) . . . . ?
N25 O17 B6 C51 -171.1(7) . . . . ?
N25 C40 C41 C42 153.7(9) . . . . ?
N26 Fe3 N23 O15 171.3(8) . . . . ?
N26 Fe3 N23 C45 -0.9(7) . . . . ?
N26 O18 B6 O16 68.5(9) . . . . ?
N26 O18 B6 O17 -54.0(10) . . . . ?
N26 O18 B6 C51 -171.9(8) . . . . ?
N26 C46 C47 C48A 166.2(11) . . . . ?
N26 C46 C47 C48B -161.9(14) . . . . ?
N27 C53 C54 C55 -2(2) . . . . ?
C1 N1 N2 Au2 174.5(6) . . . . ?
C1 N1 N2 C3 -0.9(9) . . . . ?
C1 C2 C3 N2 -2.6(10) . . . . ?
C1 C2 B1 O1 30.3(12) . . . . ?
C1 C2 B1 O2 -91.6(11) . . . . ?
C1 C2 B1 O3 147.6(8) . . . . ?
C3 C2 B1 O1 -130.5(9) . . . . ?
C3 C2 B1 O2 107.6(10) . . . . ?
C3 C2 B1 O3 -13.1(12) . . . . ?
C4 N3 N4 Au3 -170.6(6) . . . . ?
C4 N3 N4 C6 -1.1(10) . . . . ?
C4 C5 C6 N4 0.1(10) . . . . ?
C4 C5 B3 O7 -160.7(10) . . . . ?
C4 C5 B3 O8 -43.6(15) . . . . ?
C4 C5 B3 O9 82.3(14) . . . . ?
C6 C5 B3 O7 11.3(15) . . . . ?
C6 C5 B3 O8 128.4(10) . . . . ?
C6 C5 B3 O9 -105.8(12) . . . . ?
C7 N5 N6 Au1 -168.2(6) . . . . ?
C7 N5 N6 C9 -0.9(10) . . . . ?
C7 C8 C9 N6 -0.1(10) . . . . ?
C7 C8 B5 O13 168.7(9) . . . . ?
C7 C8 B5 O14 47.0(12) . . . . ?
C7 C8 B5 O15 -68.7(11) . . . . ?
C9 C8 B5 O13 -21.0(15) . . . . ?
C9 C8 B5 O14 -142.6(10) . . . . ?
C9 C8 B5 O15 101.7(12) . . . . ?
C10 C11 C12 C13 -9.5(15) . . . . ?
C11 C10 C15 C14 -13.0(15) . . . . ?
C11 C12 C13 C14 39.9(14) . . . . ?
C12 C13 C14 C15 -59.3(15) . . . . ?
C13 C14 C15 C10 43.7(15) . . . . ?
C15 C10 C11 N10 176.0(9) . . . . ?
C15 C10 C11 C12 -3.1(16) . . . . ?
C16 C17 C18 C19A -8.2(13) . . . . ?
C16 C17 C18 C19B 27.4(16) . . . . ?
C17 C16 C21 C20A -8.7(13) . . . . ?
C17 C16 C21 C20B 17.7(18) . . . . ?
C17 C18 C19A C20A 45.1(14) . . . . ?
C17 C18 C19B C20B -54(3) . . . . ?
C18 C19A C20A C21 -65.8(17) . . . . ?
C18 C19B C20B C21 65(3) . . . . ?
C19A C20A C21 C16 45.9(16) . . . . ?
C19B C20B C21 C16 -44(3) . . . . ?
C21 C16 C17 N11 173.6(8) . . . . ?
C21 C16 C17 C18 -10.6(13) . . . . ?
C22 C23 C24 C25 19.2(11) . . . . ?
C23 C22 C27 C26 21.2(11) . . . . ?
C23 C24 C25 C26 -45.6(10) . . . . ?
C24 C25 C26 C27 63.1(10) . . . . ?
C25 C26 C27 C22 -48.2(10) . . . . ?
C27 C22 C23 N12 173.3(7) . . . . ?
C27 C22 C23 C24 -7.8(12) . . . . ?
C29 N13 C30 C31 1.9(19) . . . . ?
C29 C28 C32 C31 1.3(15) . . . . ?
C29 C28 B2 O4 12.8(13) . . . . ?
C29 C28 B2 O5 133.3(10) . . . . ?
C29 C28 B2 O6 -108.4(11) . . . . ?
C30 N13 C29 C28 0.0(19) . . . . ?
C30 C31 C32 C28 0.4(16) . . . . ?
C32 C28 C29 N13 -1.6(18) . . . . ?
C32 C28 B2 O4 -165.5(9) . . . . ?
C32 C28 B2 O5 -45.0(12) . . . . ?
C32 C28 B2 O6 73.3(11) . . . . ?
C33 C34 C35 C36A 12.9(15) . . . . ?
C33 C34 C35 C36B -19.1(19) . . . . ?
C34 C33 C38 C37A 11.1(15) . . . . ?
C34 C33 C38 C37B -18(2) . . . . ?
C34 C35 C36A C37A -48.2(16) . . . . ?
C34 C35 C36B C37B 46(3) . . . . ?
C35 C36A C37A C38 67.7(19) . . . . ?
C35 C36B C37B C38 -59(4) . . . . ?
C36A C37A C38 C33 -46.9(17) . . . . ?
C36B C37B C38 C33 42(3) . . . . ?
C38 C33 C34 N24 -172.5(9) . . . . ?
C38 C33 C34 C35 6.1(15) . . . . ?
C39 C40 C41 C42 -26.2(12) . . . . ?
C40 C39 C44 C43 -16.9(13) . . . . ?
C40 C41 C42 C43 48.5(12) . . . . ?
C41 C42 C43 C44 -58.8(13) . . . . ?
C42 C43 C44 C39 40.8(13) . . . . ?
C44 C39 C40 N25 -169.0(8) . . . . ?
C44 C39 C40 C41 10.9(13) . . . . ?
C45 C46 C47 C48A -14.0(15) . . . . ?
C45 C46 C47 C48B 17.9(16) . . . . ?
C46 C45 C50 C49A -21.5(14) . . . . ?
C46 C45 C50 C49B 8.3(17) . . . . ?
C46 C47 C48A C49A 37.2(19) . . . . ?
C46 C47 C48B C49B -55(2) . . . . ?
C47 C48A C49A C50 -54(2) . . . . ?
C47 C48B C49B C50 74(3) . . . . ?
C48A C49A C50 C45 44.8(17) . . . . ?
C48B C49B C50 C45 -47(2) . . . . ?
C50 C45 C46 N26 -173.5(9) . . . . ?
C50 C45 C46 C47 6.7(14) . . . . ?
C52 N27 C53 C54 2(2) . . . . ?
C52 C51 C55 C54 -3.5(16) . . . . ?
C52 C51 B6 O16 -153.6(9) . . . . ?
C52 C51 B6 O17 -33.8(12) . . . . ?
C52 C51 B6 O18 85.5(12) . . . . ?
C53 N27 C52 C51 -3.0(17) . . . . ?
C53 C54 C55 C51 2.6(19) . . . . ?
C55 C51 C52 N27 3.7(16) . . . . ?
C55 C51 B6 O16 23.8(12) . . . . ?
C55 C51 B6 O17 143.6(9) . . . . ?
C55 C51 B6 O18 -97.1(11) . . . . ?
C56 C57 C58 C59 -21.5(16) . . . . ?
C57 C56 C61 C60 -5.8(16) . . . . ?
C57 C58 C59 C60 51.2(14) . . . . ?
C58 C59 C60 C61 -63.6(14) . . . . ?
C59 C60 C61 C56 39.2(15) . . . . ?
C61 C56 C57 N17 -179.1(11) . . . . ?
C61 C56 C57 C58 -1.4(18) . . . . ?
C62 C63 C64 C65 21.0(17) . . . . ?
C63 C62 C67 C66 5.5(16) . . . . ?
C63 C64 C65 C66 -53.7(14) . . . . ?
C64 C65 C66 C67 65.4(13) . . . . ?
C65 C66 C67 C62 -37.6(14) . . . . ?
C67 C62 C63 N18 -177.0(11) . . . . ?
C67 C62 C63 C64 2.4(19) . . . . ?
C68 C69 C70 C71A 13.2(19) . . . . ?
C68 C69 C70 C71B -15(2) . . . . ?
C69 C68 C73 C72A 16.4(19) . . . . ?
C69 C68 C73 C72B -11(2) . . . . ?
C69 C70 C71A C72A -42(2) . . . . ?
C69 C70 C71B C72B 42(4) . . . . ?
C70 C71A C72A C73 61(3) . . . . ?
C70 C71B C72B C73 -57(5) . . . . ?
C71A C72A C73 C68 -45(2) . . . . ?
C71B C72B C73 C68 38(4) . . . . ?
C73 C68 C69 N19 -179.2(12) . . . . ?
C73 C68 C69 C70 -1(2) . . . . ?
C75 N20 C76 C77 2(3) . . . . ?
C75 C74 C78 C77 -2(2) . . . . ?
C75 C74 B4 O10 -15(2) . . . . ?
C75 C74 B4 O11 -129.4(15) . . . . ?
C75 C74 B4 O12 108.0(16) . . . . ?
C76 N20 C75 C74 -2(2) . . . . ?
C76 C77 C78 C74 2(2) . . . . ?
C78 C74 C75 N20 2(2) . . . . ?
C78 C74 B4 O10 161.9(13) . . . . ?
C78 C74 B4 O11 47.2(18) . . . . ?
C78 C74 B4 O12 -75.4(19) . . . . ?
B1 O1 N7 Fe1 14.6(9) . . . . ?
B1 O1 N7 C10 -155.2(8) . . . . ?
B1 O2 N8 Fe1 14.4(9) . . . . ?
B1 O2 N8 C16 -156.5(7) . . . . ?
B1 O3 N9 Fe1 13.0(8) . . . . ?
B1 O3 N9 C22 -156.3(7) . . . . ?
B1 C2 C3 N2 161.6(8) . . . . ?
B2 O4 N10 Fe1 14.1(9) . . . . ?
B2 O4 N10 C11 -154.3(8) . . . . ?
B2 O5 N11 Fe1 14.6(9) . . . . ?
B2 O5 N11 C17 -154.8(8) . . . . ?
B2 O6 N12 Fe1 15.3(8) . . . . ?
B2 O6 N12 C23 -154.9(7) . . . . ?
B2 C28 C29 N13 -179.9(11) . . . . ?
B2 C28 C32 C31 179.6(9) . . . . ?
B3 O7 N14 Fe2 -3.5(14) . . . . ?
B3 O7 N14 C56 175.3(11) . . . . ?
B3 O8 N15 Fe2 -5.5(13) . . . . ?
B3 O8 N15 C62 173.5(10) . . . . ?
B3 O9 N16 Fe2 -10.7(15) . . . . ?
B3 O9 N16 C68 168.0(11) . . . . ?
B3 C5 C6 N4 -173.5(9) . . . . ?
B4 O10 N17 Fe2 -8.0(16) . . . . ?
B4 O10 N17 C57 171.6(12) . . . . ?
B4 O11 N18 Fe2 -10.9(15) . . . . ?
B4 O11 N18 C63 169.7(12) . . . . ?
B4 O12 N19 Fe2 -7.6(16) . . . . ?
B4 O12 N19 C69 171.6(12) . . . . ?
B4 C74 C75 N20 178.7(14) . . . . ?
B4 C74 C78 C77 -178.6(14) . . . . ?
B5 O13 N21 Fe3 -10.8(10) . . . . ?
B5 O13 N21 C33 157.3(9) . . . . ?
B5 O14 N22 Fe3 -13.1(10) . . . . ?
B5 O14 N22 C39 153.2(8) . . . . ?
B5 O15 N23 Fe3 -12.9(10) . . . . ?
B5 O15 N23 C45 159.7(8) . . . . ?
B5 C8 C9 N6 -171.8(9) . . . . ?
B6 O16 N24 Fe3 -13.0(9) . . . . ?
B6 O16 N24 C34 155.3(8) . . . . ?
B6 O17 N25 Fe3 -13.7(9) . . . . ?
B6 O17 N25 C40 157.4(8) . . . . ?
B6 O18 N26 Fe3 -14.0(10) . . . . ?
B6 O18 N26 C46 152.9(9) . . . . ?
B6 C51 C52 N27 -178.8(10) . . . . ?
B6 C51 C55 C54 179.0(10) . . . . ?

_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 0.563 0.500 0.000 535.2 96.8 '1.7 CHCl3'
2 -0.130 0.447 0.558 31.6 0.0 ?
3 0.130 0.553 0.442 31.6 0.0 ?
4 0.185 0.142 0.244 7.4 0.0 ?
5 0.815 0.858 0.756 7.4 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.733
_oxdiff_exptl_absorpt_empirical_full_min 0.680
####################################################################### 
# 
# 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_ne_01_93_twin1_hklf5_sq
_database_code_depnum_ccdc_archive 'CCDC 2325915'
loop_
_audit_author_name
_audit_author_address
'Farzaneh Fadaei Tirani'
;EPFL
Switzerland
;
_audit_update_record             
;
2024-01-16 deposited with the CCDC.	2024-04-24 downloaded from the CCDC.
;
_audit_creation_date             2023-12-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_audit_contact_author            'Farzaneh Fadaei Tirani'
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C114 H134 Au6 B8 Fe4 N40 O24, 2(C H2 Cl2), 5[CH2Cl2]'
_chemical_formula_sum            'C121 H148 Au6 B8 Cl14 Fe4 N40 O24'
_chemical_formula_weight         4534.76
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C121 H148 Au6 B8 Cl14 Fe4 N40 O24'
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'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   13.03697(15)
_cell_length_b                   13.61355(15)
_cell_length_c                   23.2896(3)
_cell_angle_alpha                77.3494(11)
_cell_angle_beta                 88.5561(10)
_cell_angle_gamma                81.9706(10)
_cell_volume                     3993.48(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    28377
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      73.4450
_cell_measurement_theta_min      6.7130
_shelx_estimated_absorpt_T_max   0.650
_shelx_estimated_absorpt_T_min   0.217
_exptl_absorpt_coefficient_mu    15.683
_exptl_absorpt_correction_T_max  0.803
_exptl_absorpt_correction_T_min  0.220
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.100a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on Gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics
as implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear intense orange'
_exptl_crystal_density_diffrn    1.886
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2202
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0152
0 0 -1 0.0133
1 0 0 0.0571
-1 0 0 0.0512
-1 -2 -2 0.0471
1 -1 -1 0.0379
-1 1 1 0.0329
2 1 1 0.0546

_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
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 -0.0002 0.9997 -0.0047 -0.0670 -0.0091
0.0000 0.0002 -0.9997 0.0047 0.0670 0.0091
0.9998 -0.0007 0.0001 -0.0308 -0.0140 0.1144
-0.9998 0.0007 -0.0001 0.0308 0.0140 -0.1144
-1.0008 -1.9992 -1.9996 0.2466 0.0710 -0.0165
0.9994 -1.0007 -0.9997 0.0771 0.0145 0.1634
-0.9994 1.0007 0.9997 -0.0771 -0.0145 -0.1634
2.0001 0.9985 0.9999 -0.1695 -0.0565 0.1799

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            18352
_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         76.311
_diffrn_reflns_theta_min         1.944
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_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     48.00  73.00   0.50    2.00    --   58.93-159.00  69.00   50
  2  ω     58.00  83.00   0.50    2.00    --   58.93-119.00-136.00   50
  3  ω    -88.00 -63.00   0.50    2.00    --  -61.76 159.00 102.00   50
  4  ω    -99.00 -74.00   0.50    2.00    --  -61.76-159.00  69.00   50
  5  ω    -77.00 -52.00   0.50    2.00    --  -61.76 119.00 -51.00   50
  6  ω     55.00  80.00   0.50    2.00    --   73.11-159.00  69.00   50
  7  ω     74.00 100.00   0.50    2.00    --   73.11 159.00 102.00   52
  8  ω    -87.00 -62.00   0.50    2.00    --  -75.52 159.00 102.00   50
  9  ω    -93.00 -68.00   0.50    2.00    --  -76.74-159.00  69.00   50
 10  ω   -107.00 -82.00   0.50    2.00    --  -76.74 159.00 102.00   50
 11  ω   -102.00 -33.00   0.50    2.00    --  -76.74 119.00 -51.00  138
 12  ω     61.00  86.00   0.50    2.00    --   79.80-159.00  69.00   50
 13  ω     77.00 104.00   0.50    2.00    --   79.80-119.00-136.00   54
 14  ω     63.00  88.00   0.50    2.00    --   79.80 159.00 102.00   50
 15  ω     45.00  80.00   0.50    2.00    --   40.00  71.00-109.16   70
 16  ω     50.00  80.00   0.50    2.00    --   44.00  71.00  54.97   60
 17  ω     56.00  84.00   0.50    2.00    --   44.00  68.00 147.38   56
 18  ω     58.00  88.00   0.50    2.00    --   48.00  67.00 -30.68   60
 19  ω     57.00  90.00   0.50    2.00    --   52.00  70.00 -75.28   66
 20  ω     61.00  87.00   0.50    2.00    --   56.00  70.00  81.67   52
 21  ω     61.00  97.00   0.50    2.00    --   56.00  69.00 127.77   72
 22  ω   -110.00 -85.00   0.50    2.00    --  -76.00 -48.00 139.05   50
 23  ω   -115.00 -75.00   0.50    2.00    --  -76.74   0.00 -30.00   80
 24  ω   -123.00 -78.00   0.50    2.00    --  -76.74 -30.00  60.00   90
 25  ω     67.00  99.00   0.50    2.00    --   79.80-111.00 150.00   64
 26  ω     42.00  68.00   0.50    2.00    --   79.80 -95.00-150.00   52
 27  ω     47.00  73.00   0.50    2.00    --   79.80 -95.00  30.00   52
 28  ω     44.00  80.00   0.50    2.00    --   79.80 -95.00 -90.00   72
 29  ω     59.00  85.00   0.50    2.00    --   79.80 -95.00 -60.00   52
 30  ω     45.00  85.00   0.50    2.00    --   79.80 -95.00 150.00   80
 31  ω     40.00  65.00   0.50    2.00    --   79.80 -95.00 -30.00   50
 32  ω     77.00 117.00   0.50    2.00    --   79.80 178.00 -90.00   80
 33  ω     50.00  88.00   0.50    2.00    --   79.80 -95.00-120.00   76
 34  ω     53.00  88.00   0.50    2.00    --   79.80-111.00  30.00   70
 35  ω     50.00  96.00   0.50    2.00    --   79.80-111.00 -30.00   92
 36  ω     84.00 109.00   0.50    2.00    --   79.80  30.00 -60.00   50
 37  ω     46.00  72.00   0.50    2.00    --   79.80 -95.00 120.00   52
 38  ω     41.00  76.00   0.50    2.00    --   79.80 -95.00-180.00   70
 39  ω     50.00  76.00   0.50    2.00    --   79.80-111.00-180.00   52
 40  ω     51.00  77.00   0.50    2.00    --   79.80 -95.00  60.00   52
 41  ω    -74.00 -49.00   0.50    2.00    --  -81.00  70.00 -34.23   50
 42  ω   -118.00 -93.00   0.50    2.00    --  -81.00 -82.00 -43.05   50
 43  ω   -124.00 -89.00   0.50    2.00    --  -81.00 -61.00-107.38   70
 44  ω    -62.00 -37.00   0.50    2.00    --  -81.00 127.00   6.98   50
 45  ω   -111.00 -85.00   0.50    2.00    --  -81.00 127.00  55.54   52
 46  ω   -112.00 -82.00   0.50    2.00    --  -81.00 -78.00  48.84   60
 47  ω   -112.00 -86.00   0.50    2.00    --  -81.00 127.00   6.98   52
 48  ω   -117.00 -84.00   0.50    2.00    --  -81.00 -82.00 148.39   66
 49  ω   -112.00 -71.00   0.50    2.00    --  -81.00 127.00  79.09   82
 50  ω    -86.00 -53.00   0.50    2.00    --  -81.00 100.00  77.68   66
 51  ω   -123.00 -94.00   0.50    2.00    --  -81.00-130.00 100.90   58
 52  ω   -127.00 -91.00   0.50    2.00    --  -81.00 -48.00 -48.76   72
 53  ω   -127.00 -92.00   0.50    2.00    --  -81.00 -52.00  53.05   70
 54  ω   -111.00 -78.00   0.50    2.00    --  -81.00 126.00  94.83   66
 55  ω     46.00 114.00   0.50    2.00    --   83.00-129.00  24.07  136
 56  ω     40.00 114.00   0.50    2.00    --   83.00-129.00-102.95  148
 57  ω     82.00 133.00   0.50    2.00    --   83.00  29.00 143.13  102
 58  ω     44.00  70.00   0.50    2.00    --   83.00 -71.00-143.42   52
 59  ω     99.00 125.00   0.50    2.00    --   83.00  58.00  38.58   52
 60  ω     72.00  98.00   0.50    2.00    --   83.00-109.00 106.37   52
 61  ω     78.00 111.00   0.50    2.00    --   83.00-124.00  32.95   66
 62  ω     45.00 105.00   0.50    2.00    --   83.00   2.00 -10.58  120
 63  ω     54.00 119.00   0.50    2.00    --   83.00 167.00  71.07  130
 64  ω     67.00 126.00   0.50    2.00    --   83.00  19.00 -23.45  118
 65  ω     43.00  76.00   0.50    2.00    --   83.00 -64.00  42.04   66
 66  ω     40.00 109.00   0.50    2.00    --   83.00-122.00  73.45  138
 67  ω     88.00 116.00   0.50    2.00    --   83.00   3.00 -88.36   56
 68  ω     55.00 117.00   0.50    2.00    --   83.00-132.00 -32.43  124
 69  ω     94.00 129.00   0.50    2.00    --   83.00  51.00  76.99   70
 70  ω     89.00 124.00   0.50    2.00    --   83.00  66.00   1.23   70
 71  ω     46.00 116.00   0.50    2.00    --   83.00   4.00  63.22  140
 72  ω     59.00 127.00   0.50    2.00    --   83.00  20.00-142.52  136
 73  ω     92.00 122.00   0.50    2.00    --   83.00  52.00-116.90   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0308957000
_diffrn_orient_matrix_UB_12      -0.1031150000
_diffrn_orient_matrix_UB_13      -0.0047545000
_diffrn_orient_matrix_UB_21      -0.0139795000
_diffrn_orient_matrix_UB_22      0.0385104000
_diffrn_orient_matrix_UB_23      -0.0670162000
_diffrn_orient_matrix_UB_31      0.1144211000
_diffrn_orient_matrix_UB_32      -0.0399357000
_diffrn_orient_matrix_UB_33      -0.0090769000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14104
_reflns_number_total             18352
_reflns_special_details          
;
 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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.100a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 42.61a 64-bit (release 01-07-2022))'
_computing_data_reduction        'CrysAlisPro 1.171.43.100a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2018/2 (Sheldrick, 2015)'
_refine_diff_density_max         1.752
_refine_diff_density_min         -1.650
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     913
_refine_ls_number_reflns         18352
_refine_ls_number_restraints     1726
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0543
_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)+(0.0791P)²+15.9493P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1495
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.737(3)
 0.263(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 Cl1-C58
 1.78 with sigma of 0.02
 Cl2-C58
 1.77 with sigma of 0.02
 C22-C21
 1.5 with sigma of 0.01
 C28-C27
 1.5 with sigma of 0.01
 C45-C44
 1.5 with sigma of 0.01
 C51-C50
 1.5 with sigma of 0.01
 Cl1-Cl2
 2.92 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01 within 2A
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C20(H20A,
 H20B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C26(H26A,H26B),
 C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C37(H37A,H37B), C38(H38A,H38B),
  C39(H39A,H39B), C40(H40A,H40B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,
 H45B), C46(H46A,H46B), C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B),
 C52(H52A,H52B), C58(H,HA)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C5(H5), C9(H9), C11(H11), C31(H31), C32(H32), C33(H33),
 C34(H34), C54(H54), C55(H55), C56(H56), C57(H57)
6.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.38682(3) 0.36473(3) 0.46881(2) 0.04724(11) Uani 1 1 d . U . . .
Au2 Au 0.62352(3) 0.43511(3) 0.46822(2) 0.04745(11) Uani 1 1 d . U . . .
Au3 Au 0.54016(2) 0.27238(3) 0.58610(2) 0.04228(10) Uani 1 1 d . U . . .
Fe1 Fe 0.38391(10) 0.70409(10) 0.11432(6) 0.0434(3) Uani 1 1 d . U . . .
Fe2 Fe 0.01025(9) -0.04088(9) 0.68746(5) 0.0356(3) Uani 1 1 d . U . . .
O1 O 0.5005(4) 0.5462(4) 0.2027(2) 0.0478(12) Uani 1 1 d . U . . .
O2 O 0.4635(5) 0.7118(4) 0.2290(2) 0.0495(12) Uani 1 1 d . U . . .
O3 O 0.3246(4) 0.6056(5) 0.2308(3) 0.0517(12) Uani 1 1 d . U . . .
O4 O 0.4426(5) 0.7573(5) -0.0082(3) 0.0597(14) Uani 1 1 d . U . . .
O5 O 0.3139(5) 0.8820(5) 0.0227(3) 0.0599(13) Uani 1 1 d . U . . .
O6 O 0.2619(5) 0.7243(5) 0.0088(3) 0.0590(13) Uani 1 1 d . U . . .
O7 O 0.2121(4) -0.0125(5) 0.6370(3) 0.0516(12) Uani 1 1 d . U . . .
O8 O 0.1470(5) 0.1095(5) 0.6935(3) 0.0551(13) Uani 1 1 d . U . . .
O9 O 0.0749(4) 0.1213(5) 0.5969(3) 0.0564(13) Uani 1 1 d . U . . .
O10 O -0.0443(5) -0.2359(5) 0.7520(3) 0.0591(14) Uani 1 1 d . U . . .
O11 O -0.1568(5) -0.0858(5) 0.7692(3) 0.0570(13) Uani 1 1 d . U . . .
O12 O -0.1695(5) -0.1400(5) 0.6779(3) 0.0609(14) Uani 1 1 d . U . . .
N1 N 0.4374(6) 0.4554(6) 0.3977(3) 0.0491(13) Uani 1 1 d . U . . .
N2 N 0.5320(5) 0.4877(5) 0.3972(3) 0.0472(13) Uani 1 1 d . U . . .
N3 N 0.7168(5) 0.3757(6) 0.5377(3) 0.0530(13) Uani 1 1 d . U . . .
N4 N 0.6841(5) 0.3072(6) 0.5848(3) 0.0477(13) Uani 1 1 d . U . . .
N5 N 0.3959(5) 0.2359(5) 0.5872(3) 0.0427(13) Uani 1 1 d . U . . .
N6 N 0.3356(5) 0.2695(5) 0.5391(3) 0.0444(13) Uani 1 1 d . U . . .
N7 N 0.4888(5) 0.5938(5) 0.1438(3) 0.0463(12) Uani 1 1 d . U . . .
N8 N 0.4695(6) 0.6989(6) 0.0470(3) 0.0511(13) Uani 1 1 d . U . . .
N9 N 0.4303(5) 0.7653(5) 0.1732(3) 0.0469(12) Uani 1 1 d . U . . .
N10 N 0.3489(6) 0.8443(6) 0.0800(3) 0.0507(12) Uani 1 1 d . U . . .
N11 N 0.2971(5) 0.6369(6) 0.1730(3) 0.0481(12) Uani 1 1 d . U . . .
N12 N 0.2753(6) 0.6817(6) 0.0669(3) 0.0514(13) Uani 1 1 d . U . . .
N13 N 0.2534(9) 0.9993(9) -0.1587(5) 0.103(2) Uani 1 1 d . U . . .
N14 N 0.1485(5) -0.0810(5) 0.6656(3) 0.0435(12) Uani 1 1 d . U . . .
N15 N 0.0325(5) -0.1820(5) 0.7232(3) 0.0513(13) Uani 1 1 d . U . . .
N16 N 0.0659(5) 0.0592(6) 0.7190(3) 0.0484(12) Uani 1 1 d . U . . .
N17 N -0.0783(5) -0.0280(5) 0.7516(3) 0.0481(12) Uani 1 1 d . U . . .
N18 N 0.0020(5) 0.0563(6) 0.6150(3) 0.0465(12) Uani 1 1 d . U . . .
N19 N -0.1070(5) -0.0699(6) 0.6509(3) 0.0529(13) Uani 1 1 d . U . . .
N20 N -0.2994(6) -0.3383(6) 0.8624(4) 0.0614(16) Uani 1 1 d . U . . .
C1 C 0.3949(7) 0.4945(7) 0.3449(4) 0.0502(15) Uani 1 1 d . U . . .
H1 H 0.328333 0.484281 0.333638 0.060 Uiso 1 1 calc R U . . .
C2 C 0.4602(7) 0.5520(7) 0.3084(4) 0.0483(14) Uani 1 1 d . U . . .
C3 C 0.5428(7) 0.5445(6) 0.3436(4) 0.0479(15) Uani 1 1 d . U . . .
H3 H 0.602455 0.576417 0.331403 0.058 Uiso 1 1 calc R U . . .
C4 C 0.8138(7) 0.3869(8) 0.5501(5) 0.0616(17) Uani 1 1 d . U . . .
C5 C 0.8430(7) 0.3292(8) 0.6030(5) 0.0622(18) Uani 1 1 d . U . . .
H5 H 0.907395 0.325001 0.622252 0.075 Uiso 1 1 calc R U . . .
C6 C 0.7598(7) 0.2762(8) 0.6245(4) 0.0566(16) Uani 1 1 d . U . . .
C7 C 0.8698(8) 0.4606(9) 0.5046(5) 0.084(3) Uani 1 1 d . U . . .
H7A H 0.882639 0.433613 0.468978 0.125 Uiso 1 1 calc R U . . .
H7B H 0.935987 0.468094 0.521102 0.125 Uiso 1 1 calc R U . . .
H7C H 0.826635 0.526970 0.494743 0.125 Uiso 1 1 calc R U . . .
C8 C 0.7470(7) 0.2034(8) 0.6809(4) 0.060(2) Uani 1 1 d . U . . .
H8A H 0.741095 0.136537 0.673156 0.090 Uiso 1 1 calc R U . . .
H8B H 0.684181 0.227608 0.700568 0.090 Uiso 1 1 calc R U . . .
H8C H 0.807259 0.198101 0.706298 0.090 Uiso 1 1 calc R U . . .
C9 C 0.3458(6) 0.1747(6) 0.6265(4) 0.0433(14) Uani 1 1 d . U . . .
H9 H 0.370845 0.142266 0.664862 0.052 Uiso 1 1 calc R U . . .
C10 C 0.2510(6) 0.1642(6) 0.6037(4) 0.0432(13) Uani 1 1 d . U . . .
C11 C 0.2494(6) 0.2250(7) 0.5484(4) 0.0462(15) Uani 1 1 d . U . . .
H11 H 0.194955 0.234366 0.520617 0.055 Uiso 1 1 calc R U . . .
C12 C 0.5621(7) 0.5673(7) 0.1090(4) 0.0515(15) Uani 1 1 d . U . . .
C13 C 0.5451(7) 0.6276(7) 0.0500(4) 0.0546(15) Uani 1 1 d . U . . .
C14 C 0.6100(8) 0.6058(8) -0.0005(4) 0.0669(19) Uani 1 1 d . U . . .
H14A H 0.564346 0.605575 -0.033784 0.080 Uiso 1 1 calc R U . . .
H14B H 0.653724 0.660368 -0.013479 0.080 Uiso 1 1 calc R U . . .
C15 C 0.6755(9) 0.5092(9) 0.0147(5) 0.080(2) Uani 1 1 d . U . . .
H15A H 0.730362 0.507503 -0.015401 0.096 Uiso 1 1 calc R U . . .
H15B H 0.633442 0.454834 0.012841 0.096 Uiso 1 1 calc R U . . .
C16 C 0.7277(9) 0.4847(9) 0.0757(5) 0.076(2) Uani 1 1 d . U . . .
H16A H 0.766559 0.415297 0.082644 0.091 Uiso 1 1 calc R U . . .
H16B H 0.778216 0.532646 0.075784 0.091 Uiso 1 1 calc R U . . .
C17 C 0.6524(8) 0.4912(8) 0.1256(5) 0.0646(19) Uani 1 1 d . U . . .
H17A H 0.629088 0.423965 0.139954 0.077 Uiso 1 1 calc R U . . .
H17B H 0.688826 0.507292 0.158472 0.077 Uiso 1 1 calc R U . . .
C18 C 0.4197(7) 0.8639(7) 0.1636(4) 0.0501(14) Uani 1 1 d . U . . .
C19 C 0.3779(7) 0.9108(7) 0.1070(4) 0.0519(14) Uani 1 1 d . U . . .
C20 C 0.3714(8) 1.0224(7) 0.0815(5) 0.0609(18) Uani 1 1 d . U . . .
H20A H 0.297758 1.053009 0.077216 0.073 Uiso 1 1 calc R U . . .
H20B H 0.402844 1.033198 0.041827 0.073 Uiso 1 1 calc R U . . .
C21 C 0.4268(9) 1.0744(8) 0.1201(4) 0.0714(19) Uani 1 1 d D U . . .
H21A H 0.500886 1.069052 0.109162 0.086 Uiso 1 1 calc R U . . .
H21B H 0.398471 1.147465 0.111270 0.086 Uiso 1 1 calc R U . . .
C22 C 0.4197(9) 1.0348(8) 0.1840(4) 0.0694(19) Uani 1 1 d D U . . .
H22A H 0.347554 1.053725 0.196067 0.083 Uiso 1 1 calc R U . . .
H22B H 0.464613 1.070201 0.203882 0.083 Uiso 1 1 calc R U . . .
C23 C 0.4481(8) 0.9241(7) 0.2065(4) 0.0593(17) Uani 1 1 d . U . . .
H23A H 0.412069 0.902960 0.244207 0.071 Uiso 1 1 calc R U . . .
H23B H 0.523575 0.908954 0.214265 0.071 Uiso 1 1 calc R U . . .
C24 C 0.2160(7) 0.6032(7) 0.1551(4) 0.0546(15) Uani 1 1 d . U . . .
C25 C 0.1991(7) 0.6363(7) 0.0934(4) 0.0557(15) Uani 1 1 d . U . . .
C26 C 0.1046(7) 0.6184(8) 0.0649(5) 0.0655(19) Uani 1 1 d . U . . .
H26A H 0.121578 0.608098 0.024728 0.079 Uiso 1 1 calc R U . . .
H26B H 0.051107 0.678669 0.061400 0.079 Uiso 1 1 calc R U . . .
C27 C 0.0624(8) 0.5251(9) 0.1009(5) 0.075(2) Uani 1 1 d D U . . .
H27A H -0.005259 0.519409 0.084451 0.090 Uiso 1 1 calc R U . . .
H27B H 0.110659 0.463247 0.098422 0.090 Uiso 1 1 calc R U . . .
C28 C 0.0492(8) 0.5321(9) 0.1640(5) 0.076(2) Uani 1 1 d D U . . .
H28A H 0.018490 0.472128 0.185571 0.091 Uiso 1 1 calc R U . . .
H28B H -0.000332 0.593320 0.165996 0.091 Uiso 1 1 calc R U . . .
C29 C 0.1502(7) 0.5373(8) 0.1952(5) 0.0643(19) Uani 1 1 d . U . . .
H29A H 0.133718 0.564971 0.230785 0.077 Uiso 1 1 calc R U . . .
H29B H 0.188644 0.468030 0.207736 0.077 Uiso 1 1 calc R U . . .
C30 C 0.3103(9) 0.8519(9) -0.0805(5) 0.0746(18) Uani 1 1 d . U . . .
C31 C 0.2621(10) 0.9470(11) -0.0994(6) 0.094(2) Uani 1 1 d . U . . .
H31 H 0.231495 0.981640 -0.070596 0.112 Uiso 1 1 calc R U . . .
C32 C 0.2835(11) 0.9428(11) -0.1968(6) 0.095(2) Uani 1 1 d . U . . .
H32 H 0.267659 0.971330 -0.237153 0.114 Uiso 1 1 calc R U . . .
C33 C 0.3346(11) 0.8482(11) -0.1833(5) 0.088(2) Uani 1 1 d . U . . .
H33 H 0.360266 0.812871 -0.212834 0.106 Uiso 1 1 calc R U . . .
C34 C 0.3480(10) 0.8043(10) -0.1234(5) 0.083(2) Uani 1 1 d . U . . .
H34 H 0.385307 0.737893 -0.112262 0.099 Uiso 1 1 calc R U . . .
C35 C 0.1910(6) -0.1747(6) 0.6822(4) 0.0417(13) Uani 1 1 d . U . . .
C36 C 0.1191(6) -0.2358(7) 0.7135(4) 0.0487(14) Uani 1 1 d . U . . .
C37 C 0.1445(7) -0.3476(7) 0.7344(4) 0.0536(17) Uani 1 1 d . U . . .
H37A H 0.085602 -0.381055 0.725943 0.064 Uiso 1 1 calc R U . . .
H37B H 0.155918 -0.364230 0.777492 0.064 Uiso 1 1 calc R U . . .
C38 C 0.2411(7) -0.3875(7) 0.7042(4) 0.0551(17) Uani 1 1 d . U . . .
H38A H 0.263978 -0.459103 0.723831 0.066 Uiso 1 1 calc R U . . .
H38B H 0.224186 -0.385692 0.662725 0.066 Uiso 1 1 calc R U . . .
C39 C 0.3273(6) -0.3266(7) 0.7057(4) 0.0521(17) Uani 1 1 d . U . . .
H39A H 0.390245 -0.358816 0.688753 0.063 Uiso 1 1 calc R U . . .
H39B H 0.342819 -0.326700 0.747104 0.063 Uiso 1 1 calc R U . . .
C40 C 0.3002(6) -0.2152(7) 0.6708(4) 0.0469(15) Uani 1 1 d . U . . .
H40A H 0.347784 -0.172434 0.682784 0.056 Uiso 1 1 calc R U . . .
H40B H 0.309549 -0.212365 0.628217 0.056 Uiso 1 1 calc R U . . .
C41 C 0.0212(7) 0.0894(7) 0.7639(4) 0.0495(14) Uani 1 1 d . U . . .
C42 C -0.0617(6) 0.0332(7) 0.7852(4) 0.0487(14) Uani 1 1 d . U . . .
C43 C -0.1233(7) 0.0478(8) 0.8381(4) 0.0585(17) Uani 1 1 d . U . . .
H43A H -0.197898 0.060980 0.827714 0.070 Uiso 1 1 calc R U . . .
H43B H -0.111604 -0.015386 0.869042 0.070 Uiso 1 1 calc R U . . .
C44 C -0.0954(7) 0.1331(9) 0.8615(5) 0.0689(19) Uani 1 1 d D U . . .
H44A H -0.145644 0.193800 0.845030 0.083 Uiso 1 1 calc R U . . .
H44B H -0.106317 0.116798 0.904533 0.083 Uiso 1 1 calc R U . . .
C45 C 0.0085(8) 0.1623(10) 0.8513(5) 0.076(2) Uani 1 1 d D U . . .
H45A H 0.057529 0.111356 0.877842 0.091 Uiso 1 1 calc R U . . .
H45B H 0.008768 0.228331 0.862565 0.091 Uiso 1 1 calc R U . . .
C46 C 0.0477(7) 0.1717(8) 0.7898(4) 0.0599(17) Uani 1 1 d . U . . .
H46A H 0.017280 0.238021 0.765501 0.072 Uiso 1 1 calc R U . . .
H46B H 0.123902 0.169831 0.789931 0.072 Uiso 1 1 calc R U . . .
C47 C -0.0708(6) 0.0581(7) 0.5772(4) 0.0466(14) Uani 1 1 d . U . . .
C48 C -0.1398(7) -0.0127(7) 0.6004(4) 0.0519(15) Uani 1 1 d . U . . .
C49 C -0.2366(7) -0.0192(9) 0.5695(4) 0.0626(18) Uani 1 1 d . U . . .
H49A H -0.241422 -0.091249 0.569954 0.075 Uiso 1 1 calc R U . . .
H49B H -0.297228 0.007310 0.590900 0.075 Uiso 1 1 calc R U . . .
C50 C -0.2396(8) 0.0378(9) 0.5097(5) 0.077(2) Uani 1 1 d D U . . .
H50A H -0.313542 0.060976 0.499400 0.093 Uiso 1 1 calc R U . . .
H50B H -0.214259 -0.011144 0.484997 0.093 Uiso 1 1 calc R U . . .
C51 C -0.1854(8) 0.1256(8) 0.4903(5) 0.074(2) Uani 1 1 d D U . . .
H51A H -0.231969 0.186211 0.496654 0.088 Uiso 1 1 calc R U . . .
H51B H -0.174733 0.134538 0.447327 0.088 Uiso 1 1 calc R U . . .
C52 C -0.0824(7) 0.1258(8) 0.5180(4) 0.0554(17) Uani 1 1 d . U . . .
H52A H -0.026238 0.103538 0.492378 0.066 Uiso 1 1 calc R U . . .
H52B H -0.075417 0.195947 0.521089 0.066 Uiso 1 1 calc R U . . .
C53 C -0.2338(6) -0.2436(7) 0.7716(4) 0.0499(14) Uani 1 1 d . U . . .
C54 C -0.2321(7) -0.2799(7) 0.8312(4) 0.0571(17) Uani 1 1 d . U . . .
H54 H -0.178961 -0.262651 0.852791 0.069 Uiso 1 1 calc R U . . .
C55 C -0.3728(7) -0.3614(7) 0.8310(5) 0.0589(17) Uani 1 1 d . U . . .
H55 H -0.420972 -0.402632 0.851447 0.071 Uiso 1 1 calc R U . . .
C56 C -0.3837(7) -0.3291(7) 0.7703(4) 0.0570(17) Uani 1 1 d . U . . .
H56 H -0.437234 -0.347927 0.749799 0.068 Uiso 1 1 calc R U . . .
C57 C -0.3131(6) -0.2680(7) 0.7408(4) 0.0524(16) Uani 1 1 d . U . . .
H57 H -0.319221 -0.243036 0.699396 0.063 Uiso 1 1 calc R U . . .
B1 B 0.4376(8) 0.6055(8) 0.2417(4) 0.0486(13) Uani 1 1 d . U . . .
B2 B 0.3327(9) 0.8030(10) -0.0126(5) 0.0617(15) Uani 1 1 d . U . . .
B3 B 0.1695(7) 0.0949(8) 0.6329(5) 0.0471(13) Uani 1 1 d . U . . .
B4 B -0.1491(8) -0.1743(8) 0.7419(5) 0.0519(14) Uani 1 1 d . U . . .
Cl1 Cl 0.4755(2) 0.0460(2) 0.33348(12) 0.0704(7) Uani 1 1 d D U . . .
Cl2 Cl 0.4803(2) 0.1323(2) 0.43691(13) 0.0737(7) Uani 1 1 d D U . . .
C58 C 0.5248(7) 0.0275(8) 0.4063(4) 0.063(2) Uani 1 1 d D U . . .
H H 0.502351 -0.034566 0.431085 0.076 Uiso 1 1 calc R U . . .
HA H 0.601432 0.017930 0.405425 0.076 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Au2 3.3515(5) 2_666 ?
Au1 Au2 3.3554(5) . ?
Au1 Au3 3.3328(5) . ?
Au1 N1 1.995(6) . ?
Au1 N6 2.016(6) . ?
Au2 N2 2.004(8) . ?
Au2 N3 2.000(8) . ?
Au3 N4 1.997(6) . ?
Au3 N5 2.010(6) . ?
Fe1 N7 1.902(7) . ?
Fe1 N8 1.910(7) . ?
Fe1 N9 1.904(7) . ?
Fe1 N10 1.897(8) . ?
Fe1 N11 1.910(6) . ?
Fe1 N12 1.914(8) . ?
Fe2 N14 1.899(6) . ?
Fe2 N15 1.904(7) . ?
Fe2 N16 1.915(7) . ?
Fe2 N17 1.889(7) . ?
Fe2 N18 1.898(7) . ?
Fe2 N19 1.897(7) . ?
O1 N7 1.386(9) . ?
O1 B1 1.499(11) . ?
O2 N9 1.389(9) . ?
O2 B1 1.496(11) . ?
O3 N11 1.361(9) . ?
O3 B1 1.501(12) . ?
O4 N8 1.380(9) . ?
O4 B2 1.477(14) . ?
O5 N10 1.386(9) . ?
O5 B2 1.481(14) . ?
O6 N12 1.357(9) . ?
O6 B2 1.506(13) . ?
O7 N14 1.384(7) . ?
O7 B3 1.474(12) . ?
O8 N16 1.389(7) . ?
O8 B3 1.484(12) . ?
O9 N18 1.383(8) . ?
O9 B3 1.467(12) . ?
O10 N15 1.395(8) . ?
O10 B4 1.495(13) . ?
O11 N17 1.378(8) . ?
O11 B4 1.472(13) . ?
O12 N19 1.377(8) . ?
O12 B4 1.480(13) . ?
N1 N2 1.364(9) . ?
N1 C1 1.330(11) . ?
N2 C3 1.332(10) . ?
N3 N4 1.377(9) . ?
N3 C4 1.341(11) . ?
N4 C6 1.329(12) . ?
N5 N6 1.343(9) . ?
N5 C9 1.321(9) . ?
N6 C11 1.339(9) . ?
N7 C12 1.302(10) . ?
N8 C13 1.274(12) . ?
N9 C18 1.299(11) . ?
N10 C19 1.308(11) . ?
N11 C24 1.321(11) . ?
N12 C25 1.312(10) . ?
N13 C31 1.408(15) . ?
N13 C32 1.316(17) . ?
N14 C35 1.297(10) . ?
N15 C36 1.300(11) . ?
N16 C41 1.301(10) . ?
N17 C42 1.302(11) . ?
N18 C47 1.305(10) . ?
N19 C48 1.305(11) . ?
N20 C54 1.356(10) . ?
N20 C55 1.330(13) . ?
C1 H1 0.9500 . ?
C1 C2 1.385(11) . ?
C2 C3 1.349(13) . ?
C2 B1 1.580(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.340(14) . ?
C4 C7 1.537(12) . ?
C5 H5 0.9500 . ?
C5 C6 1.408(12) . ?
C6 C8 1.483(13) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C10 1.393(11) . ?
C10 C11 1.369(11) . ?
C10 B3 1.564(11) . ?
C11 H11 0.9500 . ?
C12 C13 1.442(12) . ?
C12 C17 1.455(13) . ?
C13 C14 1.490(12) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.442(15) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.539(16) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.512(13) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.418(13) . ?
C18 C23 1.507(13) . ?
C19 C20 1.497(12) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.511(14) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.473(9) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.480(13) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.422(14) . ?
C24 C29 1.491(11) . ?
C25 C26 1.488(13) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.525(13) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.497(9) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.537(14) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.343(17) . ?
C30 C34 1.353(16) . ?
C30 B2 1.592(16) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.340(18) . ?
C33 H33 0.9500 . ?
C33 C34 1.398(15) . ?
C34 H34 0.9500 . ?
C35 C36 1.422(10) . ?
C35 C40 1.492(10) . ?
C36 C37 1.485(12) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.518(11) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.492(12) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.553(12) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.427(10) . ?
C41 C46 1.469(12) . ?
C42 C43 1.489(11) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.477(13) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.464(8) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.493(13) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.422(11) . ?
C47 C52 1.479(12) . ?
C48 C49 1.491(12) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.437(13) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.455(9) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.504(12) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.369(13) . ?
C53 C57 1.391(12) . ?
C53 B4 1.598(11) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C55 C56 1.390(14) . ?
C56 H56 0.9500 . ?
C56 C57 1.394(11) . ?
C57 H57 0.9500 . ?
Cl1 C58 1.782(9) . ?
Cl2 C58 1.752(9) . ?
C58 H 0.9900 . ?
C58 HA 0.9900 . ?

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
Au2 Au1 Au2 70.546(12) 2_666 . ?
Au3 Au1 Au2 60.884(11) . . ?
Au3 Au1 Au2 77.663(12) . 2_666 ?
N1 Au1 Au2 59.6(2) . . ?
N1 Au1 Au2 85.6(2) . 2_666 ?
N1 Au1 Au3 120.5(2) . . ?
N1 Au1 N6 178.1(3) . . ?
N6 Au1 Au2 96.3(2) . 2_666 ?
N6 Au1 Au2 121.16(19) . . ?
N6 Au1 Au3 60.28(19) . . ?
Au1 Au2 Au1 109.455(12) 2_666 . ?
N2 Au2 Au1 60.60(18) . . ?
N2 Au2 Au1 103.6(2) . 2_666 ?
N3 Au2 Au1 118.83(19) . . ?
N3 Au2 Au1 79.5(2) . 2_666 ?
N3 Au2 N2 176.9(3) . . ?
N4 Au3 Au1 119.7(2) . . ?
N4 Au3 N5 179.4(3) . . ?
N5 Au3 Au1 60.44(19) . . ?
N7 Fe1 N8 77.6(3) . . ?
N7 Fe1 N9 85.5(3) . . ?
N7 Fe1 N11 85.8(3) . . ?
N7 Fe1 N12 118.6(3) . . ?
N8 Fe1 N12 85.5(3) . . ?
N9 Fe1 N8 117.9(3) . . ?
N9 Fe1 N11 87.3(3) . . ?
N9 Fe1 N12 150.6(3) . . ?
N10 Fe1 N7 148.2(3) . . ?
N10 Fe1 N8 85.9(3) . . ?
N10 Fe1 N9 78.4(3) . . ?
N10 Fe1 N11 120.3(3) . . ?
N10 Fe1 N12 86.5(3) . . ?
N11 Fe1 N8 148.0(3) . . ?
N11 Fe1 N12 78.7(3) . . ?
N14 Fe2 N15 77.4(3) . . ?
N14 Fe2 N16 85.9(3) . . ?
N15 Fe2 N16 122.9(3) . . ?
N17 Fe2 N14 144.5(3) . . ?
N17 Fe2 N15 85.6(3) . . ?
N17 Fe2 N16 77.6(3) . . ?
N17 Fe2 N18 123.3(3) . . ?
N17 Fe2 N19 85.9(3) . . ?
N18 Fe2 N14 85.8(3) . . ?
N18 Fe2 N15 145.0(3) . . ?
N18 Fe2 N16 85.7(3) . . ?
N19 Fe2 N14 123.0(3) . . ?
N19 Fe2 N15 86.0(3) . . ?
N19 Fe2 N16 144.7(3) . . ?
N19 Fe2 N18 77.7(3) . . ?
N7 O1 B1 112.0(6) . . ?
N9 O2 B1 111.9(7) . . ?
N11 O3 B1 113.4(6) . . ?
N8 O4 B2 113.0(7) . . ?
N10 O5 B2 111.3(7) . . ?
N12 O6 B2 112.2(7) . . ?
N14 O7 B3 114.2(6) . . ?
N16 O8 B3 112.3(6) . . ?
N18 O9 B3 113.4(6) . . ?
N15 O10 B4 111.4(6) . . ?
N17 O11 B4 112.2(6) . . ?
N19 O12 B4 112.6(6) . . ?
N2 N1 Au1 121.3(6) . . ?
C1 N1 Au1 131.5(6) . . ?
C1 N1 N2 107.1(6) . . ?
N1 N2 Au2 118.3(5) . . ?
C3 N2 Au2 135.1(6) . . ?
C3 N2 N1 106.3(7) . . ?
N4 N3 Au2 120.4(5) . . ?
C4 N3 Au2 133.0(7) . . ?
C4 N3 N4 106.6(8) . . ?
N3 N4 Au3 120.0(6) . . ?
C6 N4 Au3 130.5(6) . . ?
C6 N4 N3 109.5(6) . . ?
N6 N5 Au3 119.6(4) . . ?
C9 N5 Au3 132.2(6) . . ?
C9 N5 N6 107.9(6) . . ?
N5 N6 Au1 119.5(4) . . ?
C11 N6 Au1 132.4(6) . . ?
C11 N6 N5 108.0(6) . . ?
O1 N7 Fe1 123.9(5) . . ?
C12 N7 Fe1 119.6(6) . . ?
C12 N7 O1 116.0(7) . . ?
O4 N8 Fe1 122.6(6) . . ?
C13 N8 Fe1 119.3(6) . . ?
C13 N8 O4 117.0(7) . . ?
O2 N9 Fe1 123.9(5) . . ?
C18 N9 Fe1 118.4(6) . . ?
C18 N9 O2 117.2(7) . . ?
O5 N10 Fe1 124.1(6) . . ?
C19 N10 Fe1 118.5(7) . . ?
C19 N10 O5 115.9(7) . . ?
O3 N11 Fe1 123.2(5) . . ?
C24 N11 Fe1 117.8(6) . . ?
C24 N11 O3 117.9(7) . . ?
O6 N12 Fe1 124.3(5) . . ?
C25 N12 Fe1 118.4(7) . . ?
C25 N12 O6 116.4(8) . . ?
C32 N13 C31 114.6(12) . . ?
O7 N14 Fe2 123.0(5) . . ?
C35 N14 Fe2 120.3(5) . . ?
C35 N14 O7 116.4(6) . . ?
O10 N15 Fe2 124.0(5) . . ?
C36 N15 Fe2 118.9(6) . . ?
C36 N15 O10 116.3(7) . . ?
O8 N16 Fe2 123.7(5) . . ?
C41 N16 Fe2 119.4(5) . . ?
C41 N16 O8 116.7(7) . . ?
O11 N17 Fe2 124.3(5) . . ?
C42 N17 Fe2 119.8(5) . . ?
C42 N17 O11 115.6(7) . . ?
O9 N18 Fe2 123.6(5) . . ?
C47 N18 Fe2 119.6(5) . . ?
C47 N18 O9 116.5(7) . . ?
O12 N19 Fe2 123.8(5) . . ?
C48 N19 Fe2 119.4(6) . . ?
C48 N19 O12 116.3(7) . . ?
C55 N20 C54 115.6(9) . . ?
N1 C1 H1 124.4 . . ?
N1 C1 C2 111.3(8) . . ?
C2 C1 H1 124.4 . . ?
C1 C2 B1 125.3(9) . . ?
C3 C2 C1 102.4(8) . . ?
C3 C2 B1 132.3(8) . . ?
N2 C3 C2 112.9(8) . . ?
N2 C3 H3 123.5 . . ?
C2 C3 H3 123.5 . . ?
N3 C4 C7 117.9(9) . . ?
C5 C4 N3 110.3(8) . . ?
C5 C4 C7 131.9(9) . . ?
C4 C5 H5 126.7 . . ?
C4 C5 C6 106.7(9) . . ?
C6 C5 H5 126.7 . . ?
N4 C6 C5 106.9(9) . . ?
N4 C6 C8 122.1(8) . . ?
C5 C6 C8 130.9(9) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N5 C9 H9 124.7 . . ?
N5 C9 C10 110.6(8) . . ?
C10 C9 H9 124.7 . . ?
C9 C10 B3 128.3(8) . . ?
C11 C10 C9 103.1(7) . . ?
C11 C10 B3 128.5(8) . . ?
N6 C11 C10 110.4(8) . . ?
N6 C11 H11 124.8 . . ?
C10 C11 H11 124.8 . . ?
N7 C12 C13 110.6(8) . . ?
N7 C12 C17 126.5(8) . . ?
C13 C12 C17 122.9(8) . . ?
N8 C13 C12 112.3(8) . . ?
N8 C13 C14 125.5(9) . . ?
C12 C13 C14 122.2(9) . . ?
C13 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 C13 112.0(9) . . ?
C15 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
C14 C15 H15A 108.4 . . ?
C14 C15 H15B 108.4 . . ?
C14 C15 C16 115.6(10) . . ?
H15A C15 H15B 107.4 . . ?
C16 C15 H15A 108.4 . . ?
C16 C15 H15B 108.4 . . ?
C15 C16 H16A 108.8 . . ?
C15 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?
C17 C16 C15 113.7(9) . . ?
C17 C16 H16A 108.8 . . ?
C17 C16 H16B 108.8 . . ?
C12 C17 C16 113.3(9) . . ?
C12 C17 H17A 108.9 . . ?
C12 C17 H17B 108.9 . . ?
C16 C17 H17A 108.9 . . ?
C16 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
N9 C18 C19 112.4(8) . . ?
N9 C18 C23 125.1(9) . . ?
C19 C18 C23 122.5(8) . . ?
N10 C19 C18 111.7(8) . . ?
N10 C19 C20 125.0(9) . . ?
C18 C19 C20 123.3(9) . . ?
C19 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
C19 C20 C21 111.2(9) . . ?
H20A C20 H20B 108.0 . . ?
C21 C20 H20A 109.4 . . ?
C21 C20 H20B 109.4 . . ?
C20 C21 H21A 108.3 . . ?
C20 C21 H21B 108.3 . . ?
H21A C21 H21B 107.4 . . ?
C22 C21 C20 116.0(9) . . ?
C22 C21 H21A 108.3 . . ?
C22 C21 H21B 108.3 . . ?
C21 C22 H22A 107.9 . . ?
C21 C22 H22B 107.9 . . ?
C21 C22 C23 117.6(9) . . ?
H22A C22 H22B 107.2 . . ?
C23 C22 H22A 107.9 . . ?
C23 C22 H22B 107.9 . . ?
C18 C23 H23A 109.2 . . ?
C18 C23 H23B 109.2 . . ?
C22 C23 C18 111.9(9) . . ?
C22 C23 H23A 109.2 . . ?
C22 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
N11 C24 C25 112.4(8) . . ?
N11 C24 C29 123.6(9) . . ?
C25 C24 C29 124.0(9) . . ?
N12 C25 C24 112.1(9) . . ?
N12 C25 C26 126.5(9) . . ?
C24 C25 C26 121.5(8) . . ?
C25 C26 H26A 109.6 . . ?
C25 C26 H26B 109.6 . . ?
C25 C26 C27 110.4(9) . . ?
H26A C26 H26B 108.1 . . ?
C27 C26 H26A 109.6 . . ?
C27 C26 H26B 109.6 . . ?
C26 C27 H27A 109.4 . . ?
C26 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
C28 C27 C26 111.0(9) . . ?
C28 C27 H27A 109.4 . . ?
C28 C27 H27B 109.4 . . ?
C27 C28 H28A 108.7 . . ?
C27 C28 H28B 108.7 . . ?
C27 C28 C29 114.3(9) . . ?
H28A C28 H28B 107.6 . . ?
C29 C28 H28A 108.7 . . ?
C29 C28 H28B 108.7 . . ?
C24 C29 C28 110.4(9) . . ?
C24 C29 H29A 109.6 . . ?
C24 C29 H29B 109.6 . . ?
C28 C29 H29A 109.6 . . ?
C28 C29 H29B 109.6 . . ?
H29A C29 H29B 108.1 . . ?
C31 C30 C34 115.1(11) . . ?
C31 C30 B2 122.4(12) . . ?
C34 C30 B2 122.1(12) . . ?
N13 C31 H31 117.6 . . ?
C30 C31 N13 124.9(13) . . ?
C30 C31 H31 117.6 . . ?
N13 C32 H32 117.4 . . ?
N13 C32 C33 125.2(13) . . ?
C33 C32 H32 117.4 . . ?
C32 C33 H33 121.9 . . ?
C32 C33 C34 116.2(13) . . ?
C34 C33 H33 121.9 . . ?
C30 C34 C33 123.2(13) . . ?
C30 C34 H34 118.4 . . ?
C33 C34 H34 118.4 . . ?
N14 C35 C36 110.7(7) . . ?
N14 C35 C40 125.8(7) . . ?
C36 C35 C40 123.5(8) . . ?
N15 C36 C35 112.2(8) . . ?
N15 C36 C37 125.2(7) . . ?
C35 C36 C37 122.5(7) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 C38 110.6(7) . . ?
H37A C37 H37B 108.1 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C37 C38 H38A 109.2 . . ?
C37 C38 H38B 109.2 . . ?
H38A C38 H38B 107.9 . . ?
C39 C38 C37 112.1(8) . . ?
C39 C38 H38A 109.2 . . ?
C39 C38 H38B 109.2 . . ?
C38 C39 H39A 109.2 . . ?
C38 C39 H39B 109.2 . . ?
C38 C39 C40 112.1(8) . . ?
H39A C39 H39B 107.9 . . ?
C40 C39 H39A 109.2 . . ?
C40 C39 H39B 109.2 . . ?
C35 C40 C39 110.5(7) . . ?
C35 C40 H40A 109.6 . . ?
C35 C40 H40B 109.6 . . ?
C39 C40 H40A 109.6 . . ?
C39 C40 H40B 109.6 . . ?
H40A C40 H40B 108.1 . . ?
N16 C41 C42 111.1(8) . . ?
N16 C41 C46 126.3(7) . . ?
C42 C41 C46 122.6(8) . . ?
N17 C42 C41 111.8(7) . . ?
N17 C42 C43 125.2(7) . . ?
C41 C42 C43 122.9(8) . . ?
C42 C43 H43A 109.2 . . ?
C42 C43 H43B 109.2 . . ?
H43A C43 H43B 107.9 . . ?
C44 C43 C42 112.1(7) . . ?
C44 C43 H43A 109.2 . . ?
C44 C43 H43B 109.2 . . ?
C43 C44 H44A 107.4 . . ?
C43 C44 H44B 107.4 . . ?
H44A C44 H44B 106.9 . . ?
C45 C44 C43 119.6(9) . . ?
C45 C44 H44A 107.4 . . ?
C45 C44 H44B 107.4 . . ?
C44 C45 H45A 108.3 . . ?
C44 C45 H45B 108.3 . . ?
C44 C45 C46 115.8(9) . . ?
H45A C45 H45B 107.4 . . ?
C46 C45 H45A 108.3 . . ?
C46 C45 H45B 108.3 . . ?
C41 C46 C45 111.3(8) . . ?
C41 C46 H46A 109.4 . . ?
C41 C46 H46B 109.4 . . ?
C45 C46 H46A 109.4 . . ?
C45 C46 H46B 109.4 . . ?
H46A C46 H46B 108.0 . . ?
N18 C47 C48 111.3(7) . . ?
N18 C47 C52 125.1(7) . . ?
C48 C47 C52 123.6(8) . . ?
N19 C48 C47 111.5(7) . . ?
N19 C48 C49 125.5(8) . . ?
C47 C48 C49 123.0(8) . . ?
C48 C49 H49A 109.3 . . ?
C48 C49 H49B 109.3 . . ?
H49A C49 H49B 107.9 . . ?
C50 C49 C48 111.8(8) . . ?
C50 C49 H49A 109.3 . . ?
C50 C49 H49B 109.3 . . ?
C49 C50 H50A 106.6 . . ?
C49 C50 H50B 106.6 . . ?
C49 C50 C51 122.8(10) . . ?
H50A C50 H50B 106.6 . . ?
C51 C50 H50A 106.6 . . ?
C51 C50 H50B 106.6 . . ?
C50 C51 H51A 107.7 . . ?
C50 C51 H51B 107.7 . . ?
C50 C51 C52 118.6(9) . . ?
H51A C51 H51B 107.1 . . ?
C52 C51 H51A 107.7 . . ?
C52 C51 H51B 107.7 . . ?
C47 C52 C51 112.1(7) . . ?
C47 C52 H52A 109.2 . . ?
C47 C52 H52B 109.2 . . ?
C51 C52 H52A 109.2 . . ?
C51 C52 H52B 109.2 . . ?
H52A C52 H52B 107.9 . . ?
C54 C53 C57 116.4(8) . . ?
C54 C53 B4 119.5(9) . . ?
C57 C53 B4 124.1(9) . . ?
N20 C54 C53 126.0(9) . . ?
N20 C54 H54 117.0 . . ?
C53 C54 H54 117.0 . . ?
N20 C55 H55 117.8 . . ?
N20 C55 C56 124.3(8) . . ?
C56 C55 H55 117.8 . . ?
C55 C56 H56 121.2 . . ?
C55 C56 C57 117.5(9) . . ?
C57 C56 H56 121.2 . . ?
C53 C57 C56 120.2(9) . . ?
C53 C57 H57 119.9 . . ?
C56 C57 H57 119.9 . . ?
O1 B1 O3 109.1(8) . . ?
O1 B1 C2 109.7(8) . . ?
O2 B1 O1 109.3(7) . . ?
O2 B1 O3 110.6(8) . . ?
O2 B1 C2 110.8(8) . . ?
O3 B1 C2 107.2(7) . . ?
O4 B2 O5 110.3(9) . . ?
O4 B2 O6 111.5(9) . . ?
O4 B2 C30 106.4(9) . . ?
O5 B2 O6 108.8(8) . . ?
O5 B2 C30 110.5(10) . . ?
O6 B2 C30 109.4(9) . . ?
O7 B3 O8 108.0(7) . . ?
O7 B3 C10 109.5(7) . . ?
O8 B3 C10 109.8(7) . . ?
O9 B3 O7 110.2(8) . . ?
O9 B3 O8 110.5(7) . . ?
O9 B3 C10 108.8(7) . . ?
O10 B4 C53 108.6(8) . . ?
O11 B4 O10 111.0(8) . . ?
O11 B4 O12 109.8(8) . . ?
O11 B4 C53 108.0(7) . . ?
O12 B4 O10 109.5(8) . . ?
O12 B4 C53 109.8(8) . . ?
Cl1 C58 H 109.5 . . ?
Cl1 C58 HA 109.5 . . ?
Cl2 C58 Cl1 110.7(5) . . ?
Cl2 C58 H 109.5 . . ?
Cl2 C58 HA 109.5 . . ?
H C58 HA 108.1 . . ?

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
Au1 N1 N2 Au2 3.6(9) . . . . ?
Au1 N1 N2 C3 178.8(6) . . . . ?
Au1 N1 C1 C2 -178.5(6) . . . . ?
Au1 N6 C11 C10 178.7(6) . . . . ?
Au2 N2 C3 C2 174.1(6) . . . . ?
Au2 N3 N4 Au3 -3.3(9) . . . . ?
Au2 N3 N4 C6 178.1(6) . . . . ?
Au2 N3 C4 C5 -179.5(7) . . . . ?
Au2 N3 C4 C7 1.3(16) . . . . ?
Au3 N4 C6 C5 -176.3(7) . . . . ?
Au3 N4 C6 C8 0.4(15) . . . . ?
Au3 N5 N6 Au1 -4.7(9) . . . . ?
Au3 N5 N6 C11 172.5(6) . . . . ?
Au3 N5 C9 C10 -172.1(6) . . . . ?
Fe1 N7 C12 C13 -3.3(11) . . . . ?
Fe1 N7 C12 C17 174.3(8) . . . . ?
Fe1 N8 C13 C12 -7.8(12) . . . . ?
Fe1 N8 C13 C14 171.7(8) . . . . ?
Fe1 N9 C18 C19 -2.9(9) . . . . ?
Fe1 N9 C18 C23 177.2(7) . . . . ?
Fe1 N10 C19 C18 -8.5(10) . . . . ?
Fe1 N10 C19 C20 169.8(7) . . . . ?
Fe1 N11 C24 C25 -8.3(11) . . . . ?
Fe1 N11 C24 C29 171.3(8) . . . . ?
Fe1 N12 C25 C24 -4.9(11) . . . . ?
Fe1 N12 C25 C26 175.6(8) . . . . ?
Fe2 N14 C35 C36 3.4(10) . . . . ?
Fe2 N14 C35 C40 -176.6(7) . . . . ?
Fe2 N15 C36 C35 7.5(11) . . . . ?
Fe2 N15 C36 C37 -175.1(8) . . . . ?
Fe2 N16 C41 C42 4.6(11) . . . . ?
Fe2 N16 C41 C46 -173.9(8) . . . . ?
Fe2 N17 C42 C41 4.7(12) . . . . ?
Fe2 N17 C42 C43 -177.9(8) . . . . ?
Fe2 N18 C47 C48 4.5(11) . . . . ?
Fe2 N18 C47 C52 -176.4(7) . . . . ?
Fe2 N19 C48 C47 7.1(12) . . . . ?
Fe2 N19 C48 C49 -173.2(8) . . . . ?
O1 N7 C12 C13 -175.5(7) . . . . ?
O1 N7 C12 C17 2.1(14) . . . . ?
O2 N9 C18 C19 -175.4(7) . . . . ?
O2 N9 C18 C23 4.8(12) . . . . ?
O3 N11 C24 C25 -176.5(8) . . . . ?
O3 N11 C24 C29 3.2(14) . . . . ?
O4 N8 C13 C12 -176.1(7) . . . . ?
O4 N8 C13 C14 3.4(14) . . . . ?
O5 N10 C19 C18 -175.5(7) . . . . ?
O5 N10 C19 C20 2.9(13) . . . . ?
O6 N12 C25 C24 -174.2(8) . . . . ?
O6 N12 C25 C26 6.3(15) . . . . ?
O7 N14 C35 C36 177.0(7) . . . . ?
O7 N14 C35 C40 -3.0(13) . . . . ?
O8 N16 C41 C42 178.9(8) . . . . ?
O8 N16 C41 C46 0.4(15) . . . . ?
O9 N18 C47 C48 179.1(8) . . . . ?
O9 N18 C47 C52 -1.8(14) . . . . ?
O10 N15 C36 C35 178.0(7) . . . . ?
O10 N15 C36 C37 -4.6(14) . . . . ?
O11 N17 C42 C41 179.6(8) . . . . ?
O11 N17 C42 C43 -3.0(14) . . . . ?
O12 N19 C48 C47 178.7(8) . . . . ?
O12 N19 C48 C49 -1.5(15) . . . . ?
N1 N2 C3 C2 0.2(10) . . . . ?
N1 C1 C2 C3 -0.6(10) . . . . ?
N1 C1 C2 B1 177.0(8) . . . . ?
N2 N1 C1 C2 0.7(10) . . . . ?
N3 N4 C6 C5 2.0(11) . . . . ?
N3 N4 C6 C8 178.8(9) . . . . ?
N3 C4 C5 C6 1.7(13) . . . . ?
N4 N3 C4 C5 -0.4(12) . . . . ?
N4 N3 C4 C7 -179.6(9) . . . . ?
N5 N6 C11 C10 2.0(10) . . . . ?
N5 C9 C10 C11 -0.7(10) . . . . ?
N5 C9 C10 B3 176.1(9) . . . . ?
N6 N5 C9 C10 1.9(10) . . . . ?
N7 Fe1 N10 O5 110.2(7) . . . . ?
N7 Fe1 N10 C19 -55.7(9) . . . . ?
N7 O1 B1 O2 -54.2(9) . . . . ?
N7 O1 B1 O3 67.0(8) . . . . ?
N7 O1 B1 C2 -175.9(7) . . . . ?
N7 C12 C13 N8 6.8(12) . . . . ?
N7 C12 C13 C14 -172.7(9) . . . . ?
N7 C12 C17 C16 -175.1(10) . . . . ?
N8 Fe1 N10 O5 51.8(6) . . . . ?
N8 Fe1 N10 C19 -114.1(7) . . . . ?
N8 O4 B2 O5 69.1(10) . . . . ?
N8 O4 B2 O6 -51.8(11) . . . . ?
N8 O4 B2 C30 -171.0(8) . . . . ?
N8 C13 C14 C15 -168.6(11) . . . . ?
N9 Fe1 N10 O5 171.4(7) . . . . ?
N9 Fe1 N10 C19 5.6(6) . . . . ?
N9 O2 B1 O1 67.7(9) . . . . ?
N9 O2 B1 O3 -52.5(8) . . . . ?
N9 O2 B1 C2 -171.2(7) . . . . ?
N9 C18 C19 N10 7.1(11) . . . . ?
N9 C18 C19 C20 -171.3(8) . . . . ?
N9 C18 C23 C22 -175.9(9) . . . . ?
N10 O5 B2 O4 -52.9(10) . . . . ?
N10 O5 B2 O6 69.7(10) . . . . ?
N10 O5 B2 C30 -170.2(8) . . . . ?
N10 C19 C20 C21 -170.9(9) . . . . ?
N11 Fe1 N10 O5 -108.8(6) . . . . ?
N11 Fe1 N10 C19 85.4(7) . . . . ?
N11 O3 B1 O1 -52.7(9) . . . . ?
N11 O3 B1 O2 67.6(9) . . . . ?
N11 O3 B1 C2 -171.4(7) . . . . ?
N11 C24 C25 N12 8.3(13) . . . . ?
N11 C24 C25 C26 -172.2(9) . . . . ?
N11 C24 C29 C28 166.8(10) . . . . ?
N12 Fe1 N10 O5 -34.0(6) . . . . ?
N12 Fe1 N10 C19 160.2(7) . . . . ?
N12 O6 B2 O4 64.3(11) . . . . ?
N12 O6 B2 O5 -57.5(11) . . . . ?
N12 O6 B2 C30 -178.3(9) . . . . ?
N12 C25 C26 C27 153.0(10) . . . . ?
N13 C32 C33 C34 6(2) . . . . ?
N14 Fe2 N17 O11 -112.1(7) . . . . ?
N14 Fe2 N17 C42 62.4(10) . . . . ?
N14 Fe2 N18 O9 -49.9(7) . . . . ?
N14 Fe2 N18 C47 124.3(7) . . . . ?
N14 Fe2 N19 O12 108.6(7) . . . . ?
N14 Fe2 N19 C48 -80.4(9) . . . . ?
N14 O7 B3 O8 56.7(9) . . . . ?
N14 O7 B3 O9 -64.1(9) . . . . ?
N14 O7 B3 C10 176.2(7) . . . . ?
N14 C35 C36 N15 -6.7(12) . . . . ?
N14 C35 C36 C37 175.8(9) . . . . ?
N14 C35 C40 C39 171.3(9) . . . . ?
N15 Fe2 N14 O7 -172.9(7) . . . . ?
N15 Fe2 N14 C35 0.3(7) . . . . ?
N15 Fe2 N17 O11 -51.3(7) . . . . ?
N15 Fe2 N17 C42 123.2(8) . . . . ?
N15 Fe2 N18 O9 -110.7(7) . . . . ?
N15 Fe2 N18 C47 63.5(9) . . . . ?
N15 Fe2 N19 O12 36.5(7) . . . . ?
N15 Fe2 N19 C48 -152.6(8) . . . . ?
N15 O10 B4 O11 -66.0(10) . . . . ?
N15 O10 B4 O12 55.5(9) . . . . ?
N15 O10 B4 C53 175.4(7) . . . . ?
N15 C36 C37 C38 167.6(9) . . . . ?
N16 Fe2 N14 O7 -47.9(6) . . . . ?
N16 Fe2 N14 C35 125.3(7) . . . . ?
N16 Fe2 N17 O11 -176.3(7) . . . . ?
N16 Fe2 N17 C42 -1.8(7) . . . . ?
N16 Fe2 N18 O9 36.3(7) . . . . ?
N16 Fe2 N18 C47 -149.5(7) . . . . ?
N16 Fe2 N19 O12 -111.1(8) . . . . ?
N16 Fe2 N19 C48 59.9(10) . . . . ?
N16 O8 B3 O7 -68.0(9) . . . . ?
N16 O8 B3 O9 52.6(10) . . . . ?
N16 O8 B3 C10 172.7(7) . . . . ?
N16 C41 C42 N17 -5.7(12) . . . . ?
N16 C41 C42 C43 176.8(9) . . . . ?
N16 C41 C46 C45 -160.0(10) . . . . ?
N17 Fe2 N14 O7 -109.7(7) . . . . ?
N17 Fe2 N14 C35 63.4(9) . . . . ?
N17 Fe2 N18 O9 108.4(7) . . . . ?
N17 Fe2 N18 C47 -77.4(8) . . . . ?
N17 Fe2 N19 O12 -49.4(7) . . . . ?
N17 Fe2 N19 C48 121.6(8) . . . . ?
N17 O11 B4 O10 53.5(10) . . . . ?
N17 O11 B4 O12 -67.8(9) . . . . ?
N17 O11 B4 C53 172.5(7) . . . . ?
N17 C42 C43 C44 -171.4(10) . . . . ?
N18 Fe2 N14 O7 38.0(6) . . . . ?
N18 Fe2 N14 C35 -148.8(7) . . . . ?
N18 Fe2 N17 O11 107.4(7) . . . . ?
N18 Fe2 N17 C42 -78.1(8) . . . . ?
N18 Fe2 N19 O12 -174.8(8) . . . . ?
N18 Fe2 N19 C48 -3.8(8) . . . . ?
N18 O9 B3 O7 52.7(9) . . . . ?
N18 O9 B3 O8 -66.6(10) . . . . ?
N18 O9 B3 C10 172.7(7) . . . . ?
N18 C47 C48 N19 -7.1(12) . . . . ?
N18 C47 C48 C49 173.2(9) . . . . ?
N18 C47 C52 C51 -167.9(10) . . . . ?
N19 Fe2 N14 O7 110.4(6) . . . . ?
N19 Fe2 N14 C35 -76.4(8) . . . . ?
N19 Fe2 N17 O11 35.1(7) . . . . ?
N19 Fe2 N17 C42 -150.5(8) . . . . ?
N19 Fe2 N18 O9 -174.9(7) . . . . ?
N19 Fe2 N18 C47 -0.8(7) . . . . ?
N19 O12 B4 O10 -68.3(10) . . . . ?
N19 O12 B4 O11 53.9(10) . . . . ?
N19 O12 B4 C53 172.5(7) . . . . ?
N19 C48 C49 C50 -167.3(11) . . . . ?
N20 C55 C56 C57 -0.4(16) . . . . ?
C1 N1 N2 Au2 -175.6(6) . . . . ?
C1 N1 N2 C3 -0.5(9) . . . . ?
C1 C2 C3 N2 0.2(10) . . . . ?
C1 C2 B1 O1 -103.9(10) . . . . ?
C1 C2 B1 O2 135.2(9) . . . . ?
C1 C2 B1 O3 14.4(12) . . . . ?
C3 C2 B1 O1 72.9(13) . . . . ?
C3 C2 B1 O2 -47.9(13) . . . . ?
C3 C2 B1 O3 -168.7(9) . . . . ?
C4 N3 N4 Au3 177.5(7) . . . . ?
C4 N3 N4 C6 -1.1(11) . . . . ?
C4 C5 C6 N4 -2.3(12) . . . . ?
C4 C5 C6 C8 -178.6(11) . . . . ?
C7 C4 C5 C6 -179.3(12) . . . . ?
C9 N5 N6 Au1 -179.5(6) . . . . ?
C9 N5 N6 C11 -2.3(10) . . . . ?
C9 C10 C11 N6 -0.8(10) . . . . ?
C9 C10 B3 O7 -68.6(12) . . . . ?
C9 C10 B3 O8 49.8(13) . . . . ?
C9 C10 B3 O9 170.9(9) . . . . ?
C11 C10 B3 O7 107.4(11) . . . . ?
C11 C10 B3 O8 -134.2(9) . . . . ?
C11 C10 B3 O9 -13.1(13) . . . . ?
C12 C13 C14 C15 10.8(15) . . . . ?
C13 C12 C17 C16 2.2(15) . . . . ?
C13 C14 C15 C16 -41.7(14) . . . . ?
C14 C15 C16 C17 54.6(14) . . . . ?
C15 C16 C17 C12 -31.9(14) . . . . ?
C17 C12 C13 N8 -170.8(9) . . . . ?
C17 C12 C13 C14 9.6(16) . . . . ?
C18 C19 C20 C21 7.2(13) . . . . ?
C19 C18 C23 C22 4.2(13) . . . . ?
C19 C20 C21 C22 -36.0(14) . . . . ?
C20 C21 C22 C23 52.1(15) . . . . ?
C21 C22 C23 C18 -33.7(13) . . . . ?
C23 C18 C19 N10 -173.0(8) . . . . ?
C23 C18 C19 C20 8.6(13) . . . . ?
C24 C25 C26 C27 -26.5(14) . . . . ?
C25 C24 C29 C28 -13.6(15) . . . . ?
C25 C26 C27 C28 51.6(13) . . . . ?
C26 C27 C28 C29 -61.2(13) . . . . ?
C27 C28 C29 C24 39.9(13) . . . . ?
C29 C24 C25 N12 -171.4(9) . . . . ?
C29 C24 C25 C26 8.2(16) . . . . ?
C31 N13 C32 C33 -11(2) . . . . ?
C31 C30 C34 C33 -3(2) . . . . ?
C31 C30 B2 O4 -131.7(12) . . . . ?
C31 C30 B2 O5 -11.9(16) . . . . ?
C31 C30 B2 O6 107.8(13) . . . . ?
C32 N13 C31 C30 10(2) . . . . ?
C32 C33 C34 C30 1(2) . . . . ?
C34 C30 C31 N13 -3(2) . . . . ?
C34 C30 B2 O4 41.4(15) . . . . ?
C34 C30 B2 O5 161.1(11) . . . . ?
C34 C30 B2 O6 -79.1(14) . . . . ?
C35 C36 C37 C38 -15.3(13) . . . . ?
C36 C35 C40 C39 -8.8(12) . . . . ?
C36 C37 C38 C39 48.5(11) . . . . ?
C37 C38 C39 C40 -63.9(11) . . . . ?
C38 C39 C40 C35 41.5(11) . . . . ?
C40 C35 C36 N15 173.3(8) . . . . ?
C40 C35 C36 C37 -4.2(14) . . . . ?
C41 C42 C43 C44 5.7(15) . . . . ?
C42 C41 C46 C45 21.7(15) . . . . ?
C42 C43 C44 C45 -26.6(15) . . . . ?
C43 C44 C45 C46 46.7(16) . . . . ?
C44 C45 C46 C41 -41.2(14) . . . . ?
C46 C41 C42 N17 172.9(9) . . . . ?
C46 C41 C42 C43 -4.6(16) . . . . ?
C47 C48 C49 C50 12.5(16) . . . . ?
C48 C47 C52 C51 11.1(15) . . . . ?
C48 C49 C50 C51 -27.1(17) . . . . ?
C49 C50 C51 C52 35.1(19) . . . . ?
C50 C51 C52 C47 -24.1(16) . . . . ?
C52 C47 C48 N19 173.8(9) . . . . ?
C52 C47 C48 C49 -5.9(16) . . . . ?
C54 N20 C55 C56 -0.5(15) . . . . ?
C54 C53 C57 C56 -2.0(14) . . . . ?
C54 C53 B4 O10 63.1(12) . . . . ?
C54 C53 B4 O11 -57.4(12) . . . . ?
C54 C53 B4 O12 -177.1(9) . . . . ?
C55 N20 C54 C53 0.1(15) . . . . ?
C55 C56 C57 C53 1.7(14) . . . . ?
C57 C53 C54 N20 1.1(15) . . . . ?
C57 C53 B4 O10 -119.0(10) . . . . ?
C57 C53 B4 O11 120.6(10) . . . . ?
C57 C53 B4 O12 0.8(13) . . . . ?
B1 O1 N7 Fe1 -12.9(9) . . . . ?
B1 O1 N7 C12 159.0(8) . . . . ?
B1 O2 N9 Fe1 -12.2(8) . . . . ?
B1 O2 N9 C18 159.8(7) . . . . ?
B1 O3 N11 Fe1 -14.0(9) . . . . ?
B1 O3 N11 C24 153.4(8) . . . . ?
B1 C2 C3 N2 -177.1(9) . . . . ?
B2 O4 N8 Fe1 -14.3(10) . . . . ?
B2 O4 N8 C13 153.7(9) . . . . ?
B2 O5 N10 Fe1 -14.6(9) . . . . ?
B2 O5 N10 C19 151.6(8) . . . . ?
B2 O6 N12 Fe1 -8.2(11) . . . . ?
B2 O6 N12 C25 160.3(9) . . . . ?
B2 C30 C31 N13 170.4(12) . . . . ?
B2 C30 C34 C33 -176.1(12) . . . . ?
B3 O7 N14 Fe2 8.8(9) . . . . ?
B3 O7 N14 C35 -164.6(8) . . . . ?
B3 O8 N16 Fe2 13.0(10) . . . . ?
B3 O8 N16 C41 -161.1(8) . . . . ?
B3 O9 N18 Fe2 11.6(10) . . . . ?
B3 O9 N18 C47 -162.7(8) . . . . ?
B3 C10 C11 N6 -177.6(9) . . . . ?
B4 O10 N15 Fe2 10.4(10) . . . . ?
B4 O10 N15 C36 -159.6(9) . . . . ?
B4 O11 N17 Fe2 13.4(10) . . . . ?
B4 O11 N17 C42 -161.3(9) . . . . ?
B4 O12 N19 Fe2 12.1(11) . . . . ?
B4 O12 N19 C48 -159.2(9) . . . . ?
B4 C53 C54 N20 179.2(9) . . . . ?
B4 C53 C57 C56 -180.0(9) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 233 electrons were 
found in a volume of 824Å³ in 1 void per unit cell. 
This is consistent with the presence of 
5[CH2Cl2] per Asymmetric Unit 
which account for 210 electrons 
per unit cell.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 824 233 '5 DCM'

_platon_squeeze_void_probe_radius 1.20
_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
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 4.867
_oxdiff_exptl_absorpt_empirical_full_min 0.357
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.737(3) 79724 10217 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.263(3) 0 10217 nmt 0.9970 0.0172 0.0091 -0.0213 1.0096 -0.0193 -0.0452
0.0614 0.9925

_twin_special_details            
;
Component 2 rotated by 2.4718° 
around [0.70 0.44 -0.56] (reciprocal) or [0.81 0.51 -0.29] (direct)
;
####################################################################### 
# 
# 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_ne_01_15
_database_code_depnum_ccdc_archive 'CCDC 2325914'
loop_
_audit_author_name
_audit_author_address
'Farzaneh Fadaei Tirani'
;EPFL
Switzerland
;
_audit_update_record             
;
2024-03-15 deposited with the CCDC.	2024-04-24 downloaded from the CCDC.
;
_audit_creation_date             2024-03-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_audit_contact_author            'Farzaneh Fadaei Tirani'
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H30 B2 Fe N9 O6, 1.5(C H4 O), 1[H2O]'
_chemical_formula_sum            'C27.65 H39.30 B2 Fe N9 O8.50'
_chemical_formula_weight         711.25
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C27.50 H39 B2 Fe N9 O8.50'
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'
B B 0.0090 0.0039 '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                   10.4293(2)
_cell_length_b                   14.3513(2)
_cell_length_c                   22.8201(4)
_cell_angle_alpha                105.9779(14)
_cell_angle_beta                 90.6964(15)
_cell_angle_gamma                99.3977(14)
_cell_volume                     3233.67(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17269
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      73.4950
_cell_measurement_theta_min      3.2290
_shelx_estimated_absorpt_T_max   0.882
_shelx_estimated_absorpt_T_min   0.223
_exptl_absorpt_coefficient_mu    4.297
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.063
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.121a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on Gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics
as implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear intense orange'
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1489
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0189
0 0 1 0.0094
1 0 0 0.2478
-1 1 -1 0.2431
1 -1 1 0.0848
0 1 0 0.2018
-1 -2 1 0.2064

_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.03
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
-0.0001 -0.0007 -0.9988 0.0022 -0.0700 0.0060
0.0001 0.0007 0.9988 -0.0022 0.0700 -0.0060
1.0010 0.0001 -0.0003 -0.1206 0.0129 0.0885
-1.0003 0.9995 -0.9974 0.1714 -0.0412 0.0111
1.0003 -0.9995 0.9974 -0.1714 0.0412 -0.0111
0.0008 1.0002 0.0012 0.0486 0.0417 0.0937
-1.0024 -1.9999 0.9967 0.0213 -0.0264 -0.2818

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            47351
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.235
_diffrn_reflns_theta_min         3.252
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     63.00  88.00   0.50    0.20    --   59.56  30.00   0.00   50
  2  ω     61.00 103.00   0.50    0.20    --   59.56  30.00  90.00   84
  3  ω     83.00 121.00   0.50    0.30    --   81.22  30.00 120.00   76
  4  ω     85.00 128.00   0.50    0.30    --   81.22  30.00  60.00   86
  5  ω     77.00 122.00   0.50    0.30    --   73.45  30.00  30.00   90
  6  ω     76.00 122.00   0.50    0.30    --   73.45  30.00 -30.00   92
  7  ω     80.00 122.00   0.50    0.30    --   73.45  30.00-180.00   84
  8  ω     87.00 113.00   0.50    0.30    --   81.22 150.00 -65.00   52
  9  ω     79.00 124.00   0.50    0.30    --   81.22 125.00 -90.00   90
 10  ω     99.00 126.00   0.50    0.30    --   81.22 125.00  60.00   54
 11  ω     88.00 113.00   0.50    0.30    --   81.22 123.00 131.00   50
 12  ω     10.00  36.00   0.50    0.20    --   59.56 -30.00-120.00   52
 13  ω     12.00  37.00   0.50    0.20    --   59.56 -30.00-150.00   50
 14  ω     10.00  37.00   0.50    0.20    --   59.56 -30.00 -60.00   54
 15  ω     11.00  37.00   0.50    0.20    --   59.56 -30.00  30.00   52
 16  ω     10.00  36.00   0.50    0.20    --   59.56 -30.00  60.00   52
 17  ω     10.00  35.00   0.50    0.20    --   59.56 -30.00  90.00   50
 18  ω     33.00  78.00   0.50    0.30    --   71.88 -95.00 150.00   90
 19  ω     36.00  71.00   0.50    0.30    --   81.22-125.00 120.00   70
 20  ω     86.00 112.00   0.50    0.30    --   81.22-125.00 120.00   52
 21  ω     35.00  66.00   0.50    0.30    --   81.22-125.00 -60.00   62
 22  ω     68.00  93.00   0.50    0.20    --   59.56-150.00-110.00   50
 23  ω     52.00  77.00   0.50    0.30    --   73.45-150.00-110.00   50
 24  ω     50.00 111.00   0.50    0.30    --   81.22-125.00-120.00  122
 25  ω    102.00 127.00   0.50    0.30    --   81.22-150.00-110.00   50
 26  ω     86.00 111.00   0.50    0.30    --   81.22-125.00 -60.00   50
 27  ω     35.00 110.00   0.50    0.30    --   81.22-123.00  51.00  150
 28  ω     40.00  65.00   0.50    0.30    --   71.88-123.00  51.00   50
 29  ω     43.00  69.00   0.50    0.30    --   81.22 -95.00 120.00   52
 30  ω     33.00  75.00   0.50    0.30    --   71.88 -95.00  90.00   84
 31  ω     53.00  88.00   0.50    0.20    --   59.56-123.00  51.00   70
 32  ω     41.00  91.00   0.50    0.30    --   81.22 -95.00 -60.00  100
 33  ω     41.00  66.00   0.50    0.30    --   81.22 -95.00-120.00   50
 34  ω     42.00  74.00   0.50    0.30    --   71.88 -95.00 -90.00   64
 35  ω     35.00  84.00   0.50    0.30    --   73.45 -95.00 -30.00   98
 36  ω     43.00  74.00   0.50    0.30    --   81.22 -95.00  60.00   62
 37  ω    -69.00 -43.00   0.50    0.30    --  -76.11 123.00 131.00   52
 38  ω   -106.00 -78.00   0.50    0.30    --  -76.11 123.00 131.00   56
 39  ω    -87.00 -61.00   0.50    0.20    --  -62.28 123.00 131.00   52
 40  ω   -118.00 -78.00   0.50    0.30    --  -76.11 150.00 -65.00   80
 41  ω    -92.00 -67.00   0.50    0.20    --  -62.28 150.00 -65.00   50
 42  ω   -106.00 -53.00   0.50    0.30    --  -76.11 125.00-180.00  106
 43  ω   -109.00 -69.00   0.50    0.20    --  -62.28 -30.00-150.00   80
 44  ω   -120.00 -73.00   0.50    0.20    --  -71.26 -30.00-180.00   94
 45  ω    -99.00 -57.00   0.50    0.20    --  -62.28-150.00-110.00   84
 46  ω   -111.00 -86.00   0.50    0.30    --  -76.11-150.00-110.00   50
 47  ω   -119.00 -94.00   0.50    0.30    --  -76.11-125.00 -90.00   50
 48  ω   -122.00 -97.00   0.50    0.30    --  -76.11-123.00  51.00   50
 49  ω   -114.00 -82.00   0.50    0.30    --  -76.11-125.00 120.00   64
 50  ω   -125.00 -77.00   0.50    0.30    --  -76.11 -30.00  90.00   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1204939000
_diffrn_orient_matrix_UB_12      0.0486387000
_diffrn_orient_matrix_UB_13      -0.0022130000
_diffrn_orient_matrix_UB_21      0.0129106000
_diffrn_orient_matrix_UB_22      0.0416315000
_diffrn_orient_matrix_UB_23      0.0700530000
_diffrn_orient_matrix_UB_31      0.0883944000
_diffrn_orient_matrix_UB_32      0.0935697000
_diffrn_orient_matrix_UB_33      -0.0060615000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10382
_reflns_number_total             12716
_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 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2018/2 (Sheldrick, 2015)'
_refine_diff_density_max         0.636
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     924
_refine_ls_number_reflns         12716
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0498
_refine_ls_restrained_S_all      1.068
_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)+(0.0819P)²+1.5734P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1362
_refine_ls_wR_factor_ref         0.1429
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All B(H,H) groups, All C(H,H,H) groups, All C(H,H,H,H,H) groups, All O(H)
  groups
2. Restrained distances
 O16-C54 = O15-C53
 1.42 with sigma of 0.02
 O18-C56
 1.42 with sigma of 0.02
 H13A-O13 = O13-H13B
 0.97 with sigma of 0.02
 O14-H14A = O14-H14B
 0.97 with sigma of 0.02
 N16-H14B
 1.9 with sigma of 0.04
 H14A-N8
 1.9 with sigma of 0.04
 H13A-H13B
 1.42 with sigma of 0.04
 H14B-H14A
 1.42 with sigma of 0.04
 C30A-C31A \\sim C31B-C30B \\sim C30A-C29 \\sim C30B-C29 \\sim C31A-C32 \\sim
C31B-C32
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O16 \\sim C54: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
O18 \\sim C56: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
4. Others
 Sof(H29C)=Sof(H29D)=Sof(C30B)=Sof(H30C)=Sof(H30D)=Sof(C31B)=Sof(H31C)=
 Sof(H31D)=Sof(H32C)=Sof(H32D)=1-FVAR(1)
 Sof(H29A)=Sof(H29B)=Sof(C30A)=Sof(H30A)=Sof(H30B)=Sof(C31A)=Sof(H31A)=
 Sof(H31B)=Sof(H32A)=Sof(H32B)=FVAR(1)
 Sof(O14)=Sof(H14A)=Sof(H14B)=1-FVAR(2)
 Sof(O18)=Sof(H18)=Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=FVAR(2)
 Sof(H9)=Sof(H17)=1-FVAR(3)
 Sof(H8)=Sof(H16)=FVAR(3)
5.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C9(H9A,H9B), C10(H10A,
 H10B), C11(H11A,H11B), C12(H12A,H12B), C15(H15A,H15B), C16(H16A,H16B),
 C17(H17A,H17B), C18(H18A,H18B), C29(H29A,H29B), C29(H29C,H29D), C30A(H30A,
 H30B), C30B(H30C,H30D), C31A(H31A,H31B), C31B(H31C,H31D), C32(H32A,H32B),
 C32(H32C,H32D), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B),
  C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B)
5.b Aromatic/amide H refined with riding coordinates:
 N8(H8), N9(H9), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25), C26(H26),
 N16(H16), N17(H17), C46(H46), C47(H47), C49(H49), C50(H50), C51(H51), C52(H52)
5.c Idealised Me refined as rotating group:
 C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C56(H56A,H56B,
 H56C)
5.d Idealised tetrahedral OH refined as rotating group:
 O15(H15), O16(H16C), O17(H17C), O18(H18)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe -0.26158(3) 0.44133(3) 0.74853(2) 0.01744(10) Uani 1 1 d . . . . .
O1 O -0.36120(17) 0.43697(13) 0.86649(8) 0.0256(4) Uani 1 1 d . . . . .
O2 O -0.36606(17) 0.27467(12) 0.79329(8) 0.0240(4) Uani 1 1 d . . . . .
O3 O -0.52468(16) 0.37713(13) 0.78039(8) 0.0247(4) Uani 1 1 d . . . . .
O4 O -0.01161(17) 0.55326(13) 0.73276(8) 0.0257(4) Uani 1 1 d . . . . .
O5 O -0.19710(17) 0.58132(13) 0.67765(8) 0.0255(4) Uani 1 1 d . . . . .
O6 O -0.11267(18) 0.42720(12) 0.64025(8) 0.0249(4) Uani 1 1 d . . . . .
N1 N -0.2664(2) 0.47817(15) 0.83520(9) 0.0222(4) Uani 1 1 d . . . . .
N2 N -0.2924(2) 0.30784(15) 0.75111(9) 0.0212(4) Uani 1 1 d . . . . .
N3 N -0.4467(2) 0.43022(15) 0.74827(10) 0.0226(4) Uani 1 1 d . . . . .
N4 N -0.0956(2) 0.52331(15) 0.77278(10) 0.0226(4) Uani 1 1 d . . . . .
N5 N -0.2914(2) 0.53475(15) 0.70662(10) 0.0224(4) Uani 1 1 d . . . . .
N6 N -0.1861(2) 0.37797(15) 0.67582(9) 0.0216(4) Uani 1 1 d . . . . .
N7 N -0.6478(3) 0.3080(2) 0.96092(12) 0.0430(6) Uani 1 1 d . . . . .
N8 N 0.1490(2) 0.60605(18) 0.55509(11) 0.0341(5) Uani 1 1 d D . . . .
H8 H 0.189926 0.593425 0.521057 0.041 Uiso 0.53(3) 1 calc R U P A 1
N9 N 0.1564(2) 0.69660(18) 0.59742(13) 0.0370(6) Uani 1 1 d . . . . .
H9 H 0.202805 0.752519 0.595383 0.044 Uiso 0.47(3) 1 calc R U P A 2
C1 C -0.1671(2) 0.53681(18) 0.86822(12) 0.0226(5) Uani 1 1 d . . . . .
C2 C -0.0705(2) 0.57024(18) 0.83065(11) 0.0224(5) Uani 1 1 d . . . . .
C3 C 0.0409(3) 0.6524(2) 0.85644(12) 0.0296(6) Uani 1 1 d . . . . .
H3A H 0.044344 0.702425 0.833814 0.035 Uiso 1 1 calc R U . . .
H3B H 0.123801 0.626573 0.851776 0.035 Uiso 1 1 calc R U . . .
C4 C 0.0243(3) 0.6998(2) 0.92429(14) 0.0430(8) Uani 1 1 d . . . . .
H4A H 0.107511 0.741742 0.943291 0.052 Uiso 1 1 calc R U . . .
H4B H -0.042389 0.742528 0.927943 0.052 Uiso 1 1 calc R U . . .
C5 C -0.0156(3) 0.6247(3) 0.95813(14) 0.0434(8) Uani 1 1 d . . . . .
H5A H -0.014021 0.658175 1.002366 0.052 Uiso 1 1 calc R U . . .
H5B H 0.047507 0.578747 0.952051 0.052 Uiso 1 1 calc R U . . .
C6 C -0.1524(3) 0.5664(2) 0.93603(12) 0.0298(6) Uani 1 1 d . . . . .
H6A H -0.167321 0.507025 0.950789 0.036 Uiso 1 1 calc R U . . .
H6B H -0.218221 0.607406 0.953011 0.036 Uiso 1 1 calc R U . . .
C7 C -0.2640(2) 0.24052(18) 0.70407(11) 0.0201(5) Uani 1 1 d . . . . .
C8 C -0.1928(2) 0.28268(17) 0.66117(11) 0.0204(5) Uani 1 1 d . . . . .
C9 C -0.1380(3) 0.22201(18) 0.60628(12) 0.0269(6) Uani 1 1 d . . . . .
H9A H -0.043925 0.247449 0.606202 0.032 Uiso 1 1 calc R U . . .
H9B H -0.181411 0.227641 0.568882 0.032 Uiso 1 1 calc R U . . .
C10 C -0.1573(3) 0.1136(2) 0.60572(14) 0.0363(7) Uani 1 1 d . . . . .
H10A H -0.148461 0.072820 0.563736 0.044 Uiso 1 1 calc R U . . .
H10B H -0.087864 0.104436 0.632507 0.044 Uiso 1 1 calc R U . . .
C11 C -0.2875(3) 0.0781(2) 0.62677(13) 0.0341(6) Uani 1 1 d . . . . .
H11A H -0.296433 0.006815 0.622621 0.041 Uiso 1 1 calc R U . . .
H11B H -0.357197 0.087496 0.600204 0.041 Uiso 1 1 calc R U . . .
C12 C -0.3050(3) 0.13250(18) 0.69299(12) 0.0244(5) Uani 1 1 d . . . . .
H12A H -0.397475 0.118149 0.702099 0.029 Uiso 1 1 calc R U . . .
H12B H -0.252209 0.109120 0.720587 0.029 Uiso 1 1 calc R U . . .
C13 C -0.5026(2) 0.48827(18) 0.72519(12) 0.0232(5) Uani 1 1 d . . . . .
C14 C -0.4111(2) 0.54469(18) 0.69617(12) 0.0239(5) Uani 1 1 d . . . . .
C15 C -0.4507(3) 0.6078(2) 0.65968(15) 0.0357(7) Uani 1 1 d . . . . .
H15A H -0.415036 0.589984 0.618844 0.043 Uiso 1 1 calc R U . . .
H15B H -0.414450 0.677596 0.680192 0.043 Uiso 1 1 calc R U . . .
C16 C -0.5990(3) 0.5946(3) 0.65262(19) 0.0518(10) Uani 1 1 d . . . . .
H16A H -0.623391 0.649772 0.639324 0.062 Uiso 1 1 calc R U . . .
H16B H -0.632403 0.532784 0.620499 0.062 Uiso 1 1 calc R U . . .
C17 C -0.6620(3) 0.5911(2) 0.71153(18) 0.0465(9) Uani 1 1 d . . . . .
H17A H -0.756329 0.591740 0.706661 0.056 Uiso 1 1 calc R U . . .
H17B H -0.623389 0.650164 0.744659 0.056 Uiso 1 1 calc R U . . .
C18 C -0.6427(3) 0.4988(2) 0.72882(15) 0.0318(6) Uani 1 1 d . . . . .
H18A H -0.669679 0.503502 0.770831 0.038 Uiso 1 1 calc R U . . .
H18B H -0.697244 0.440284 0.700670 0.038 Uiso 1 1 calc R U . . .
C19 C -0.5434(2) 0.29953(18) 0.86615(12) 0.0225(5) Uani 1 1 d . . . . .
C20 C -0.5650(3) 0.3460(2) 0.92637(13) 0.0339(6) Uani 1 1 d . . . . .
H20 H -0.516551 0.409991 0.944214 0.041 Uiso 1 1 calc R U . . .
C21 C -0.7138(3) 0.2197(2) 0.93614(15) 0.0409(7) Uani 1 1 d . . . . .
H21 H -0.773211 0.191243 0.960245 0.049 Uiso 1 1 calc R U . . .
C22 C -0.7021(3) 0.1667(2) 0.87828(15) 0.0367(7) Uani 1 1 d . . . . .
H22 H -0.752080 0.102705 0.862429 0.044 Uiso 1 1 calc R U . . .
C23 C -0.6170(3) 0.2064(2) 0.84257(13) 0.0301(6) Uani 1 1 d . . . . .
H23 H -0.608497 0.169961 0.801621 0.036 Uiso 1 1 calc R U . . .
C24 C 0.0195(2) 0.58451(18) 0.63067(12) 0.0228(5) Uani 1 1 d . . . . .
C25 C 0.0677(3) 0.5408(2) 0.57539(13) 0.0290(6) Uani 1 1 d . . . . .
H25 H 0.045735 0.472710 0.554381 0.035 Uiso 1 1 calc R U . . .
C26 C 0.0785(3) 0.68327(19) 0.64303(14) 0.0288(6) Uani 1 1 d . . . . .
H26 H 0.065941 0.733900 0.678234 0.035 Uiso 1 1 calc R U . . .
B1 B -0.4459(3) 0.3485(2) 0.82595(13) 0.0219(6) Uani 1 1 d . . . . .
B2 B -0.0772(3) 0.5354(2) 0.67132(13) 0.0211(6) Uani 1 1 d . . . . .
Fe2 Fe 0.91284(3) 0.99741(3) 0.28431(2) 0.01751(10) Uani 1 1 d . . . . .
O7 O 0.81470(16) 0.99760(12) 0.40338(8) 0.0229(4) Uani 1 1 d . . . . .
O8 O 0.81427(17) 0.83291(12) 0.33225(8) 0.0232(4) Uani 1 1 d . . . . .
O9 O 0.65187(16) 0.93120(12) 0.31714(8) 0.0225(4) Uani 1 1 d . . . . .
O10 O 1.16054(16) 1.10862(13) 0.26575(8) 0.0237(4) Uani 1 1 d . . . . .
O11 O 0.97197(16) 1.13543(12) 0.21174(8) 0.0219(4) Uani 1 1 d . . . . .
O12 O 1.05683(17) 0.98095(12) 0.17489(8) 0.0242(4) Uani 1 1 d . . . . .
N10 N 0.9089(2) 1.03798(14) 0.37095(9) 0.0205(4) Uani 1 1 d . . . . .
N11 N 0.8870(2) 0.86509(15) 0.28938(9) 0.0210(4) Uani 1 1 d . . . . .
N12 N 0.7278(2) 0.98370(14) 0.28397(9) 0.0208(4) Uani 1 1 d . . . . .
N13 N 1.07818(19) 1.08070(15) 0.30713(9) 0.0210(4) Uani 1 1 d . . . . .
N14 N 0.87873(19) 1.08837(14) 0.24118(9) 0.0201(4) Uani 1 1 d . . . . .
N15 N 0.9875(2) 0.93290(15) 0.21186(9) 0.0209(4) Uani 1 1 d . . . . .
N16 N 0.4831(3) 0.7525(2) 0.43596(14) 0.0443(7) Uani 1 1 d D . . . .
H16 H 0.429105 0.698966 0.436778 0.053 Uiso 0.53(3) 1 calc R U P A 1
N17 N 0.5037(2) 0.83992(18) 0.48035(11) 0.0305(5) Uani 1 1 d . . . . .
H17 H 0.465376 0.853140 0.515102 0.037 Uiso 0.47(3) 1 calc R U P A 2
N18 N 1.2872(2) 1.12659(18) 0.06812(11) 0.0358(6) Uani 1 1 d . . . . .
C27 C 1.0067(2) 1.10127(17) 0.40283(11) 0.0213(5) Uani 1 1 d . . . . .
C28 C 1.1034(2) 1.13073(18) 0.36417(11) 0.0212(5) Uani 1 1 d . . . . .
C29 C 1.2151(3) 1.21455(19) 0.38781(12) 0.0265(6) Uani 1 1 d D . . . .
H29A H 1.196159 1.273448 0.377112 0.032 Uiso 0.676(10) 1 calc R U P B 1
H29B H 1.295014 1.196809 0.367956 0.032 Uiso 0.676(10) 1 calc R U P B 1
H29C H 1.226062 1.256790 0.359846 0.032 Uiso 0.324(10) 1 calc R U P B 2
H29D H 1.296776 1.188731 0.390322 0.032 Uiso 0.324(10) 1 calc R U P B 2
C30A C 1.2382(5) 1.2388(4) 0.45712(19) 0.0313(13) Uani 0.676(10) 1 d D . P B 1
H30A H 1.281643 1.188161 0.467046 0.038 Uiso 0.676(10) 1 calc R U P B 1
H30B H 1.296695 1.303153 0.472456 0.038 Uiso 0.676(10) 1 calc R U P B 1
C30B C 1.1847(12) 1.2755(7) 0.4524(4) 0.032(3) Uani 0.324(10) 1 d D . P B 2
H30C H 1.261783 1.325649 0.471253 0.039 Uiso 0.324(10) 1 calc R U P B 2
H30D H 1.111369 1.309959 0.448901 0.039 Uiso 0.324(10) 1 calc R U P B 2
C31A C 1.1108(5) 1.2427(4) 0.4887(2) 0.0317(13) Uani 0.676(10) 1 d D . P B 1
H31A H 1.066476 1.292109 0.477866 0.038 Uiso 0.676(10) 1 calc R U P B 1
H31B H 1.129683 1.263838 0.533529 0.038 Uiso 0.676(10) 1 calc R U P B 1
C31B C 1.1497(11) 1.2072(9) 0.4922(5) 0.039(3) Uani 0.324(10) 1 d D . P B 2
H31C H 1.217650 1.166015 0.490871 0.047 Uiso 0.324(10) 1 calc R U P B 2
H31D H 1.146165 1.246611 0.535075 0.047 Uiso 0.324(10) 1 calc R U P B 2
C32 C 1.0194(3) 1.14181(19) 0.47049(12) 0.0275(6) Uani 1 1 d D . . . .
H32A H 1.054890 1.095625 0.488814 0.033 Uiso 0.676(10) 1 calc R U P B 1
H32B H 0.932579 1.149416 0.486268 0.033 Uiso 0.676(10) 1 calc R U P B 1
H32C H 1.009002 1.086795 0.489331 0.033 Uiso 0.324(10) 1 calc R U P B 2
H32D H 0.949038 1.180153 0.483964 0.033 Uiso 0.324(10) 1 calc R U P B 2
C33 C 0.9165(2) 0.79709(18) 0.24274(12) 0.0224(5) Uani 1 1 d . . . . .
C34 C 0.9850(2) 0.83806(18) 0.19900(12) 0.0226(5) Uani 1 1 d . . . . .
C35 C 1.0432(3) 0.77775(19) 0.14503(12) 0.0292(6) Uani 1 1 d . . . . .
H35A H 1.137174 0.804304 0.145892 0.035 Uiso 1 1 calc R U . . .
H35B H 1.001248 0.782603 0.107071 0.035 Uiso 1 1 calc R U . . .
C36 C 1.0257(3) 0.6700(2) 0.14465(14) 0.0378(7) Uani 1 1 d . . . . .
H36A H 1.035318 0.629049 0.102783 0.045 Uiso 1 1 calc R U . . .
H36B H 1.094997 0.661452 0.171790 0.045 Uiso 1 1 calc R U . . .
C37 C 0.8952(3) 0.6348(2) 0.16543(15) 0.0376(7) Uani 1 1 d . . . . .
H37A H 0.885472 0.563332 0.160699 0.045 Uiso 1 1 calc R U . . .
H37B H 0.826053 0.645173 0.138975 0.045 Uiso 1 1 calc R U . . .
C38 C 0.8769(3) 0.68845(19) 0.23241(13) 0.0279(6) Uani 1 1 d . . . . .
H38A H 0.784527 0.673277 0.241581 0.034 Uiso 1 1 calc R U . . .
H38B H 0.930681 0.665729 0.259938 0.034 Uiso 1 1 calc R U . . .
C39 C 0.6686(2) 1.03883(17) 0.25964(11) 0.0207(5) Uani 1 1 d . . . . .
C40 C 0.7584(2) 1.09635(18) 0.23026(12) 0.0225(5) Uani 1 1 d . . . . .
C41 C 0.7157(3) 1.1570(2) 0.19249(14) 0.0311(6) Uani 1 1 d . . . . .
H41A H 0.754952 1.141054 0.152425 0.037 Uiso 1 1 calc R U . . .
H41B H 0.746170 1.227692 0.213222 0.037 Uiso 1 1 calc R U . . .
C42 C 0.5673(3) 1.1370(3) 0.18285(18) 0.0486(9) Uani 1 1 d . . . . .
H42A H 0.539112 1.189370 0.167839 0.058 Uiso 1 1 calc R U . . .
H42B H 0.539314 1.073466 0.151347 0.058 Uiso 1 1 calc R U . . .
C43 C 0.5024(3) 1.1334(3) 0.24147(19) 0.0475(9) Uani 1 1 d . . . . .
H43A H 0.407396 1.129752 0.235135 0.057 Uiso 1 1 calc R U . . .
H43B H 0.536198 1.194587 0.274026 0.057 Uiso 1 1 calc R U . . .
C44 C 0.5276(3) 1.0451(2) 0.26156(14) 0.0307(6) Uani 1 1 d . . . . .
H44A H 0.499737 1.051407 0.303593 0.037 Uiso 1 1 calc R U . . .
H44B H 0.476163 0.984129 0.234208 0.037 Uiso 1 1 calc R U . . .
C45 C 0.6344(2) 0.85819(19) 0.40437(12) 0.0242(5) Uani 1 1 d . . . . .
C46 C 0.5926(3) 0.9020(2) 0.46164(12) 0.0262(5) Uani 1 1 d . . . . .
H46 H 0.623565 0.968184 0.484622 0.031 Uiso 1 1 calc R U . . .
C47 C 0.5622(3) 0.7632(2) 0.38956(15) 0.0374(7) Uani 1 1 d . . . . .
H47 H 0.566940 0.713200 0.352805 0.045 Uiso 1 1 calc R U . . .
C48 C 1.1844(2) 1.13833(18) 0.16306(11) 0.0216(5) Uani 1 1 d . . . . .
C49 C 1.2123(3) 1.0872(2) 0.10506(13) 0.0307(6) Uani 1 1 d . . . . .
H49 H 1.175396 1.019342 0.090633 0.037 Uiso 1 1 calc R U . . .
C50 C 1.3395(3) 1.2199(2) 0.08834(14) 0.0361(7) Uani 1 1 d . . . . .
H50 H 1.393296 1.248612 0.062375 0.043 Uiso 1 1 calc R U . . .
C51 C 1.3207(3) 1.2772(2) 0.14415(14) 0.0330(6) Uani 1 1 d . . . . .
H51 H 1.361558 1.344275 0.157151 0.040 Uiso 1 1 calc R U . . .
C52 C 1.2426(3) 1.2376(2) 0.18156(13) 0.0283(6) Uani 1 1 d . . . . .
H52 H 1.227345 1.277751 0.220624 0.034 Uiso 1 1 calc R U . . .
B3 B 0.7318(3) 0.9052(2) 0.36367(14) 0.0218(6) Uani 1 1 d . . . . .
B4 B 1.0917(3) 1.0894(2) 0.20490(13) 0.0220(6) Uani 1 1 d . . . . .
H13A H 0.395(3) 0.840(2) 0.5462(10) 0.033 Uiso 1 1 d D U . C 1
H13B H 0.293(2) 0.7925(17) 0.5848(13) 0.033 Uiso 1 1 d D U . D 1
O13 O 0.3521(3) 0.85090(17) 0.58339(12) 0.0537(7) Uani 1 1 d D . . E 1
O14 O 0.3225(5) 0.5909(3) 0.4593(2) 0.0386(11) Uani 0.701(8) 1 d D . P F 2
O15 O 1.2654(3) 0.9872(2) -0.04400(12) 0.0592(7) Uani 1 1 d D . . . .
H15 H 1.289167 1.033982 -0.012445 0.089 Uiso 1 1 calc R U . . .
C53 C 1.1260(4) 0.9725(3) -0.05413(18) 0.0601(10) Uani 1 1 d D . . . .
H53A H 1.100584 0.930944 -0.095806 0.090 Uiso 1 1 calc R U . . .
H53B H 1.098375 1.036242 -0.048577 0.090 Uiso 1 1 calc R U . . .
H53C H 1.084375 0.940168 -0.024889 0.090 Uiso 1 1 calc R U . . .
O16 O 1.3563(3) 0.8266(2) -0.02892(15) 0.0737(8) Uani 1 1 d D U . . .
H16C H 1.335102 0.876721 -0.035861 0.111 Uiso 1 1 calc R U . . .
C54 C 1.3813(6) 0.8442(4) 0.0331(2) 0.1004(18) Uani 1 1 d D U . . .
H54A H 1.421930 0.791237 0.040591 0.151 Uiso 1 1 calc R U . . .
H54B H 1.299392 0.846492 0.053677 0.151 Uiso 1 1 calc R U . . .
H54C H 1.440155 0.907196 0.049108 0.151 Uiso 1 1 calc R U . . .
O17 O 1.3573(3) 0.6489(2) -0.11736(13) 0.0653(7) Uani 1 1 d . . . . .
H17C H 1.358395 0.704169 -0.092114 0.098 Uiso 1 1 calc R U . . .
C55 C 1.3819(4) 0.5815(3) -0.08646(18) 0.0544(9) Uani 1 1 d . . . . .
H55A H 1.370396 0.515539 -0.115180 0.082 Uiso 1 1 calc R U . . .
H55B H 1.321192 0.581729 -0.054005 0.082 Uiso 1 1 calc R U . . .
H55C H 1.471470 0.600074 -0.068507 0.082 Uiso 1 1 calc R U . . .
H14A H 0.280(5) 0.609(4) 0.4953(18) 0.082 Uiso 0.701(8) 1 d D U P F 2
H14B H 0.370(5) 0.652(2) 0.460(2) 0.082 Uiso 0.701(8) 1 d D U P F 2
O18 O 0.4420(11) 0.5685(10) 0.4962(5) 0.088(4) Uani 0.299(8) 1 d D U P F 1
H18 H 0.451991 0.518042 0.506412 0.132 Uiso 0.299(8) 1 calc R U P F 1
C56 C 0.3259(18) 0.548(2) 0.4594(9) 0.084(5) Uani 0.299(8) 1 d D U P F 1
H56A H 0.345286 0.528211 0.416266 0.126 Uiso 0.299(8) 1 calc R U P F 1
H56B H 0.285964 0.607519 0.467524 0.126 Uiso 0.299(8) 1 calc R U P F 1
H56C H 0.265520 0.495122 0.468762 0.126 Uiso 0.299(8) 1 calc R U P F 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.905(2) . ?
Fe1 N2 1.907(2) . ?
Fe1 N3 1.911(2) . ?
Fe1 N4 1.908(2) . ?
Fe1 N5 1.909(2) . ?
Fe1 N6 1.906(2) . ?
O1 N1 1.377(3) . ?
O1 B1 1.488(3) . ?
O2 N2 1.376(2) . ?
O2 B1 1.497(3) . ?
O3 N3 1.378(3) . ?
O3 B1 1.500(3) . ?
O4 N4 1.378(3) . ?
O4 B2 1.490(3) . ?
O5 N5 1.377(3) . ?
O5 B2 1.497(3) . ?
O6 N6 1.378(2) . ?
O6 B2 1.500(3) . ?
N1 C1 1.302(3) . ?
N2 C7 1.305(3) . ?
N3 C13 1.305(3) . ?
N4 C2 1.308(3) . ?
N5 C14 1.306(3) . ?
N6 C8 1.305(3) . ?
N7 C20 1.329(4) . ?
N7 C21 1.308(4) . ?
N8 H8 0.8800 . ?
N8 N9 1.379(4) . ?
N8 C25 1.342(3) . ?
N9 H9 0.8800 . ?
N9 C26 1.364(4) . ?
C1 C2 1.439(4) . ?
C1 C6 1.487(3) . ?
C2 C3 1.497(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.535(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.500(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.533(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.440(3) . ?
C7 C12 1.488(3) . ?
C8 C9 1.494(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.533(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.502(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.526(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.436(3) . ?
C13 C18 1.494(4) . ?
C14 C15 1.487(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.529(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.513(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.525(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.391(4) . ?
C19 C23 1.387(4) . ?
C19 B1 1.586(4) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.348(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.372(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(4) . ?
C24 C26 1.399(4) . ?
C24 B2 1.590(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
Fe2 N10 1.904(2) . ?
Fe2 N11 1.909(2) . ?
Fe2 N12 1.907(2) . ?
Fe2 N13 1.907(2) . ?
Fe2 N14 1.911(2) . ?
Fe2 N15 1.903(2) . ?
O7 N10 1.384(2) . ?
O7 B3 1.508(3) . ?
O8 N11 1.378(2) . ?
O8 B3 1.492(3) . ?
O9 N12 1.379(2) . ?
O9 B3 1.504(3) . ?
O10 N13 1.380(2) . ?
O10 B4 1.490(3) . ?
O11 N14 1.380(2) . ?
O11 B4 1.496(3) . ?
O12 N15 1.372(3) . ?
O12 B4 1.498(3) . ?
N10 C27 1.308(3) . ?
N11 C33 1.309(3) . ?
N12 C39 1.307(3) . ?
N13 C28 1.302(3) . ?
N14 C40 1.306(3) . ?
N15 C34 1.307(3) . ?
N16 H16 0.8800 . ?
N16 N17 1.361(4) . ?
N16 C47 1.377(4) . ?
N17 H17 0.8800 . ?
N17 C46 1.336(3) . ?
N18 C49 1.333(3) . ?
N18 C50 1.311(4) . ?
C27 C28 1.436(3) . ?
C27 C32 1.488(3) . ?
C28 C29 1.505(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 H29C 0.9900 . ?
C29 H29D 0.9900 . ?
C29 C30A 1.530(5) . ?
C29 C30B 1.560(8) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C30A C31A 1.521(7) . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C30B C31B 1.517(12) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C31A C32 1.545(5) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C31B C32 1.511(10) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 H32C 0.9900 . ?
C32 H32D 0.9900 . ?
C33 C34 1.434(3) . ?
C33 C38 1.497(3) . ?
C34 C35 1.496(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.526(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.502(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.540(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.441(3) . ?
C39 C44 1.489(3) . ?
C40 C41 1.493(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.530(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.516(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.521(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.395(4) . ?
C45 C47 1.394(4) . ?
C45 B3 1.579(4) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C49 1.385(4) . ?
C48 C52 1.399(4) . ?
C48 B4 1.584(4) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C50 C51 1.348(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.359(4) . ?
C52 H52 0.9500 . ?
O13 H13A 0.950(17) . ?
O13 H13B 0.965(17) . ?
O14 H14A 0.933(18) . ?
O14 H14B 0.930(18) . ?
O15 H15 0.8400 . ?
O15 C53 1.440(5) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
O16 H16C 0.8400 . ?
O16 C54 1.382(5) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
O17 H17C 0.8400 . ?
O17 C55 1.397(4) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
O18 H18 0.8400 . ?
O18 C56 1.409(16) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N2 87.26(9) . . ?
N1 Fe1 N3 85.25(9) . . ?
N1 Fe1 N4 78.46(9) . . ?
N1 Fe1 N5 118.10(9) . . ?
N1 Fe1 N6 150.50(9) . . ?
N2 Fe1 N3 85.06(9) . . ?
N2 Fe1 N4 121.48(9) . . ?
N2 Fe1 N5 147.81(9) . . ?
N4 Fe1 N3 147.58(9) . . ?
N4 Fe1 N5 85.00(9) . . ?
N5 Fe1 N3 78.21(9) . . ?
N6 Fe1 N2 78.54(9) . . ?
N6 Fe1 N3 118.61(9) . . ?
N6 Fe1 N4 87.06(9) . . ?
N6 Fe1 N5 85.59(9) . . ?
N1 O1 B1 112.03(18) . . ?
N2 O2 B1 111.47(18) . . ?
N3 O3 B1 111.52(18) . . ?
N4 O4 B2 111.85(18) . . ?
N5 O5 B2 112.02(18) . . ?
N6 O6 B2 111.99(18) . . ?
O1 N1 Fe1 124.14(15) . . ?
C1 N1 Fe1 119.15(17) . . ?
C1 N1 O1 116.2(2) . . ?
O2 N2 Fe1 124.04(15) . . ?
C7 N2 Fe1 118.28(17) . . ?
C7 N2 O2 116.34(19) . . ?
O3 N3 Fe1 124.03(15) . . ?
C13 N3 Fe1 118.99(17) . . ?
C13 N3 O3 116.0(2) . . ?
O4 N4 Fe1 124.01(15) . . ?
C2 N4 Fe1 118.10(18) . . ?
C2 N4 O4 116.4(2) . . ?
O5 N5 Fe1 123.99(15) . . ?
C14 N5 Fe1 118.74(17) . . ?
C14 N5 O5 116.4(2) . . ?
O6 N6 Fe1 124.10(15) . . ?
C8 N6 Fe1 118.89(17) . . ?
C8 N6 O6 116.7(2) . . ?
C21 N7 C20 117.0(3) . . ?
N9 N8 H8 126.3 . . ?
C25 N8 H8 126.3 . . ?
C25 N8 N9 107.3(2) . . ?
N8 N9 H9 126.4 . . ?
C26 N9 N8 107.2(2) . . ?
C26 N9 H9 126.4 . . ?
N1 C1 C2 111.4(2) . . ?
N1 C1 C6 125.4(2) . . ?
C2 C1 C6 123.2(2) . . ?
N4 C2 C1 112.0(2) . . ?
N4 C2 C3 125.6(2) . . ?
C1 C2 C3 122.4(2) . . ?
C2 C3 H3A 109.7 . . ?
C2 C3 H3B 109.7 . . ?
C2 C3 C4 109.9(2) . . ?
H3A C3 H3B 108.2 . . ?
C4 C3 H3A 109.7 . . ?
C4 C3 H3B 109.7 . . ?
C3 C4 H4A 109.1 . . ?
C3 C4 H4B 109.1 . . ?
H4A C4 H4B 107.9 . . ?
C5 C4 C3 112.3(3) . . ?
C5 C4 H4A 109.1 . . ?
C5 C4 H4B 109.1 . . ?
C4 C5 H5A 109.4 . . ?
C4 C5 H5B 109.4 . . ?
C4 C5 C6 111.3(3) . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
C1 C6 C5 110.3(2) . . ?
C1 C6 H6A 109.6 . . ?
C1 C6 H6B 109.6 . . ?
C5 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
N2 C7 C8 112.1(2) . . ?
N2 C7 C12 125.2(2) . . ?
C8 C7 C12 122.6(2) . . ?
N6 C8 C7 111.5(2) . . ?
N6 C8 C9 125.7(2) . . ?
C7 C8 C9 122.8(2) . . ?
C8 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
C8 C9 C10 111.2(2) . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
C9 C10 H10A 109.0 . . ?
C9 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C11 C10 C9 113.1(2) . . ?
C11 C10 H10A 109.0 . . ?
C11 C10 H10B 109.0 . . ?
C10 C11 H11A 109.2 . . ?
C10 C11 H11B 109.2 . . ?
C10 C11 C12 112.2(2) . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
C7 C12 C11 110.6(2) . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
N3 C13 C14 111.4(2) . . ?
N3 C13 C18 125.8(2) . . ?
C14 C13 C18 122.7(2) . . ?
N5 C14 C13 112.0(2) . . ?
N5 C14 C15 125.0(2) . . ?
C13 C14 C15 122.9(2) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 C16 110.5(2) . . ?
H15A C15 H15B 108.1 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C15 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 C15 112.1(3) . . ?
C17 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 C18 110.8(3) . . ?
H17A C17 H17B 108.1 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C13 C18 C17 109.6(2) . . ?
C13 C18 H18A 109.8 . . ?
C13 C18 H18B 109.8 . . ?
C17 C18 H18A 109.8 . . ?
C17 C18 H18B 109.8 . . ?
H18A C18 H18B 108.2 . . ?
C20 C19 B1 123.7(2) . . ?
C23 C19 C20 114.7(2) . . ?
C23 C19 B1 121.6(2) . . ?
N7 C20 C19 125.2(3) . . ?
N7 C20 H20 117.4 . . ?
C19 C20 H20 117.4 . . ?
N7 C21 H21 118.2 . . ?
N7 C21 C22 123.6(3) . . ?
C22 C21 H21 118.2 . . ?
C21 C22 H22 120.4 . . ?
C21 C22 C23 119.2(3) . . ?
C23 C22 H22 120.4 . . ?
C19 C23 H23 119.9 . . ?
C22 C23 C19 120.1(3) . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C26 103.2(2) . . ?
C25 C24 B2 129.0(2) . . ?
C26 C24 B2 127.8(2) . . ?
N8 C25 C24 111.9(2) . . ?
N8 C25 H25 124.1 . . ?
C24 C25 H25 124.1 . . ?
N9 C26 C24 110.4(3) . . ?
N9 C26 H26 124.8 . . ?
C24 C26 H26 124.8 . . ?
O1 B1 O2 110.8(2) . . ?
O1 B1 O3 110.4(2) . . ?
O1 B1 C19 109.0(2) . . ?
O2 B1 O3 109.7(2) . . ?
O2 B1 C19 108.7(2) . . ?
O3 B1 C19 108.1(2) . . ?
O4 B2 O5 109.6(2) . . ?
O4 B2 O6 110.8(2) . . ?
O4 B2 C24 108.9(2) . . ?
O5 B2 O6 109.8(2) . . ?
O5 B2 C24 108.9(2) . . ?
O6 B2 C24 108.7(2) . . ?
N10 Fe2 N11 87.35(9) . . ?
N10 Fe2 N12 85.48(9) . . ?
N10 Fe2 N13 78.50(9) . . ?
N10 Fe2 N14 117.39(9) . . ?
N11 Fe2 N14 148.43(9) . . ?
N12 Fe2 N11 85.42(9) . . ?
N12 Fe2 N14 77.90(9) . . ?
N13 Fe2 N11 120.61(9) . . ?
N13 Fe2 N12 148.23(9) . . ?
N13 Fe2 N14 85.34(9) . . ?
N15 Fe2 N10 151.07(9) . . ?
N15 Fe2 N11 78.63(9) . . ?
N15 Fe2 N12 118.00(9) . . ?
N15 Fe2 N13 87.00(9) . . ?
N15 Fe2 N14 85.77(9) . . ?
N10 O7 B3 111.82(18) . . ?
N11 O8 B3 111.91(17) . . ?
N12 O9 B3 112.10(18) . . ?
N13 O10 B4 111.61(18) . . ?
N14 O11 B4 111.57(18) . . ?
N15 O12 B4 111.77(18) . . ?
O7 N10 Fe2 124.06(14) . . ?
C27 N10 Fe2 118.79(17) . . ?
C27 N10 O7 116.84(19) . . ?
O8 N11 Fe2 123.97(15) . . ?
C33 N11 Fe2 117.91(17) . . ?
C33 N11 O8 116.6(2) . . ?
O9 N12 Fe2 123.85(15) . . ?
C39 N12 Fe2 119.51(17) . . ?
C39 N12 O9 115.7(2) . . ?
O10 N13 Fe2 123.57(15) . . ?
C28 N13 Fe2 118.30(17) . . ?
C28 N13 O10 116.5(2) . . ?
O11 N14 Fe2 123.68(15) . . ?
C40 N14 Fe2 119.27(17) . . ?
C40 N14 O11 116.2(2) . . ?
O12 N15 Fe2 124.07(15) . . ?
C34 N15 Fe2 118.92(17) . . ?
C34 N15 O12 116.6(2) . . ?
N17 N16 H16 126.3 . . ?
N17 N16 C47 107.4(2) . . ?
C47 N16 H16 126.3 . . ?
N16 N17 H17 126.2 . . ?
C46 N17 N16 107.7(2) . . ?
C46 N17 H17 126.2 . . ?
C50 N18 C49 117.7(3) . . ?
N10 C27 C28 111.5(2) . . ?
N10 C27 C32 126.1(2) . . ?
C28 C27 C32 122.3(2) . . ?
N13 C28 C27 112.2(2) . . ?
N13 C28 C29 125.1(2) . . ?
C27 C28 C29 122.6(2) . . ?
C28 C29 H29A 109.3 . . ?
C28 C29 H29B 109.3 . . ?
C28 C29 H29C 110.0 . . ?
C28 C29 H29D 110.0 . . ?
C28 C29 C30A 111.4(2) . . ?
C28 C29 C30B 108.4(4) . . ?
H29A C29 H29B 108.0 . . ?
H29C C29 H29D 108.4 . . ?
C30A C29 H29A 109.3 . . ?
C30A C29 H29B 109.3 . . ?
C30B C29 H29C 110.0 . . ?
C30B C29 H29D 110.0 . . ?
C29 C30A H30A 109.4 . . ?
C29 C30A H30B 109.4 . . ?
H30A C30A H30B 108.0 . . ?
C31A C30A C29 111.2(4) . . ?
C31A C30A H30A 109.4 . . ?
C31A C30A H30B 109.4 . . ?
C29 C30B H30C 109.8 . . ?
C29 C30B H30D 109.8 . . ?
H30C C30B H30D 108.2 . . ?
C31B C30B C29 109.4(9) . . ?
C31B C30B H30C 109.8 . . ?
C31B C30B H30D 109.8 . . ?
C30A C31A H31A 109.2 . . ?
C30A C31A H31B 109.2 . . ?
C30A C31A C32 111.9(4) . . ?
H31A C31A H31B 107.9 . . ?
C32 C31A H31A 109.2 . . ?
C32 C31A H31B 109.2 . . ?
C30B C31B H31C 109.5 . . ?
C30B C31B H31D 109.5 . . ?
H31C C31B H31D 108.1 . . ?
C32 C31B C30B 110.6(9) . . ?
C32 C31B H31C 109.5 . . ?
C32 C31B H31D 109.5 . . ?
C27 C32 C31A 110.1(3) . . ?
C27 C32 C31B 111.9(5) . . ?
C27 C32 H32A 109.6 . . ?
C27 C32 H32B 109.6 . . ?
C27 C32 H32C 109.2 . . ?
C27 C32 H32D 109.2 . . ?
C31A C32 H32A 109.6 . . ?
C31A C32 H32B 109.6 . . ?
C31B C32 H32C 109.2 . . ?
C31B C32 H32D 109.2 . . ?
H32A C32 H32B 108.2 . . ?
H32C C32 H32D 107.9 . . ?
N11 C33 C34 112.2(2) . . ?
N11 C33 C38 125.3(2) . . ?
C34 C33 C38 122.3(2) . . ?
N15 C34 C33 111.6(2) . . ?
N15 C34 C35 125.2(2) . . ?
C33 C34 C35 123.3(2) . . ?
C34 C35 H35A 109.3 . . ?
C34 C35 H35B 109.3 . . ?
C34 C35 C36 111.5(2) . . ?
H35A C35 H35B 108.0 . . ?
C36 C35 H35A 109.3 . . ?
C36 C35 H35B 109.3 . . ?
C35 C36 H36A 109.2 . . ?
C35 C36 H36B 109.2 . . ?
H36A C36 H36B 107.9 . . ?
C37 C36 C35 112.2(2) . . ?
C37 C36 H36A 109.2 . . ?
C37 C36 H36B 109.2 . . ?
C36 C37 H37A 109.1 . . ?
C36 C37 H37B 109.1 . . ?
C36 C37 C38 112.7(2) . . ?
H37A C37 H37B 107.8 . . ?
C38 C37 H37A 109.1 . . ?
C38 C37 H37B 109.1 . . ?
C33 C38 C37 109.4(2) . . ?
C33 C38 H38A 109.8 . . ?
C33 C38 H38B 109.8 . . ?
C37 C38 H38A 109.8 . . ?
C37 C38 H38B 109.8 . . ?
H38A C38 H38B 108.3 . . ?
N12 C39 C40 111.3(2) . . ?
N12 C39 C44 126.2(2) . . ?
C40 C39 C44 122.6(2) . . ?
N14 C40 C39 111.6(2) . . ?
N14 C40 C41 125.5(2) . . ?
C39 C40 C41 122.9(2) . . ?
C40 C41 H41A 109.6 . . ?
C40 C41 H41B 109.6 . . ?
C40 C41 C42 110.4(2) . . ?
H41A C41 H41B 108.1 . . ?
C42 C41 H41A 109.6 . . ?
C42 C41 H41B 109.6 . . ?
C41 C42 H42A 109.3 . . ?
C41 C42 H42B 109.3 . . ?
H42A C42 H42B 108.0 . . ?
C43 C42 C41 111.5(3) . . ?
C43 C42 H42A 109.3 . . ?
C43 C42 H42B 109.3 . . ?
C42 C43 H43A 109.4 . . ?
C42 C43 H43B 109.4 . . ?
C42 C43 C44 111.2(3) . . ?
H43A C43 H43B 108.0 . . ?
C44 C43 H43A 109.4 . . ?
C44 C43 H43B 109.4 . . ?
C39 C44 C43 110.1(2) . . ?
C39 C44 H44A 109.7 . . ?
C39 C44 H44B 109.7 . . ?
C43 C44 H44A 109.7 . . ?
C43 C44 H44B 109.7 . . ?
H44A C44 H44B 108.2 . . ?
C46 C45 B3 129.2(2) . . ?
C47 C45 C46 102.8(2) . . ?
C47 C45 B3 127.9(2) . . ?
N17 C46 C45 112.0(2) . . ?
N17 C46 H46 124.0 . . ?
C45 C46 H46 124.0 . . ?
N16 C47 C45 110.1(3) . . ?
N16 C47 H47 124.9 . . ?
C45 C47 H47 124.9 . . ?
C49 C48 C52 114.7(2) . . ?
C49 C48 B4 122.9(2) . . ?
C52 C48 B4 122.3(2) . . ?
N18 C49 C48 124.5(3) . . ?
N18 C49 H49 117.7 . . ?
C48 C49 H49 117.7 . . ?
N18 C50 H50 118.4 . . ?
N18 C50 C51 123.3(3) . . ?
C51 C50 H50 118.4 . . ?
C50 C51 H51 120.4 . . ?
C50 C51 C52 119.1(3) . . ?
C52 C51 H51 120.4 . . ?
C48 C52 H52 119.7 . . ?
C51 C52 C48 120.6(3) . . ?
C51 C52 H52 119.7 . . ?
O7 B3 C45 109.3(2) . . ?
O8 B3 O7 110.9(2) . . ?
O8 B3 O9 109.9(2) . . ?
O8 B3 C45 110.0(2) . . ?
O9 B3 O7 109.2(2) . . ?
O9 B3 C45 107.6(2) . . ?
O10 B4 O11 110.0(2) . . ?
O10 B4 O12 110.6(2) . . ?
O10 B4 C48 109.0(2) . . ?
O11 B4 O12 110.3(2) . . ?
O11 B4 C48 107.8(2) . . ?
O12 B4 C48 109.1(2) . . ?
H13A O13 H13B 111(2) . . ?
H14A O14 H14B 99(3) . . ?
C53 O15 H15 109.5 . . ?
O15 C53 H53A 109.5 . . ?
O15 C53 H53B 109.5 . . ?
O15 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C54 O16 H16C 109.5 . . ?
O16 C54 H54A 109.5 . . ?
O16 C54 H54B 109.5 . . ?
O16 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C55 O17 H17C 109.5 . . ?
O17 C55 H55A 109.5 . . ?
O17 C55 H55B 109.5 . . ?
O17 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C56 O18 H18 109.5 . . ?
O18 C56 H56A 109.5 . . ?
O18 C56 H56B 109.5 . . ?
O18 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C3 H3B O17 0.99 2.47 3.356(4) 148.6 1_456 yes
C6 H6B N7 0.99 2.57 3.483(4) 153.8 2_467 yes
C12 H12A O9 0.99 2.63 3.572(3) 159.0 2_566 yes
C26 H26 N14 0.95 2.67 3.556(3) 155.4 2_676 yes
N16 H16 O18 0.88 2.62 3.270(13) 131.9 . yes
C41 H41A O15 0.99 2.63 3.478(4) 143.9 2_775 yes
O13 H13A N17 0.950(17) 1.894(18) 2.832(3) 169(3) . yes
O13 H13B N9 0.965(17) 1.895(18) 2.846(3) 168(3) . yes
O15 H15 N18 0.84 1.95 2.760(4) 161.0 . yes
C53 H53A O11 0.98 2.61 3.565(4) 165.0 2_775 yes
O16 H16C O15 0.84 1.90 2.734(4) 171.2 . yes
O17 H17C O16 0.84 1.95 2.784(4) 175.4 . yes
O14 H14A N8 0.933(18) 1.95(2) 2.841(5) 160(5) . yes
O14 H14B N16 0.930(18) 1.91(2) 2.810(4) 161(5) . yes
O18 H18 O18 0.84 1.78 2.51(3) 144.3 2_666 yes
C56 H56A O5 0.98 2.59 3.305(19) 129.6 2_566 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 C2 4.3(3) . . . . ?
Fe1 N1 C1 C6 -175.4(2) . . . . ?
Fe1 N2 C7 C8 9.6(3) . . . . ?
Fe1 N2 C7 C12 -167.36(19) . . . . ?
Fe1 N3 C13 C14 7.3(3) . . . . ?
Fe1 N3 C13 C18 -171.3(2) . . . . ?
Fe1 N4 C2 C1 10.6(3) . . . . ?
Fe1 N4 C2 C3 -166.8(2) . . . . ?
Fe1 N5 C14 C13 6.5(3) . . . . ?
Fe1 N5 C14 C15 -174.5(2) . . . . ?
Fe1 N6 C8 C7 2.1(3) . . . . ?
Fe1 N6 C8 C9 -179.5(2) . . . . ?
O1 N1 C1 C2 176.11(19) . . . . ?
O1 N1 C1 C6 -3.6(4) . . . . ?
O2 N2 C7 C8 176.95(19) . . . . ?
O2 N2 C7 C12 0.0(3) . . . . ?
O3 N3 C13 C14 176.2(2) . . . . ?
O3 N3 C13 C18 -2.3(4) . . . . ?
O4 N4 C2 C1 177.14(19) . . . . ?
O4 N4 C2 C3 -0.3(4) . . . . ?
O5 N5 C14 C13 176.2(2) . . . . ?
O5 N5 C14 C15 -4.8(4) . . . . ?
O6 N6 C8 C7 175.82(19) . . . . ?
O6 N6 C8 C9 -5.8(4) . . . . ?
N1 O1 B1 O2 55.1(3) . . . . ?
N1 O1 B1 O3 -66.7(2) . . . . ?
N1 O1 B1 C19 174.66(19) . . . . ?
N1 C1 C2 N4 -9.3(3) . . . . ?
N1 C1 C2 C3 168.2(2) . . . . ?
N1 C1 C6 C5 172.4(3) . . . . ?
N2 O2 B1 O1 -68.7(2) . . . . ?
N2 O2 B1 O3 53.4(3) . . . . ?
N2 O2 B1 C19 171.51(19) . . . . ?
N2 C7 C8 N6 -7.3(3) . . . . ?
N2 C7 C8 C9 174.3(2) . . . . ?
N2 C7 C12 C11 164.5(2) . . . . ?
N3 O3 B1 O1 54.0(3) . . . . ?
N3 O3 B1 O2 -68.4(2) . . . . ?
N3 O3 B1 C19 173.20(18) . . . . ?
N3 C13 C14 N5 -8.5(3) . . . . ?
N3 C13 C14 C15 172.4(3) . . . . ?
N3 C13 C18 C17 165.3(3) . . . . ?
N4 O4 B2 O5 53.4(2) . . . . ?
N4 O4 B2 O6 -68.0(3) . . . . ?
N4 O4 B2 C24 172.46(19) . . . . ?
N4 C2 C3 C4 170.4(3) . . . . ?
N5 O5 B2 O4 -67.7(2) . . . . ?
N5 O5 B2 O6 54.3(3) . . . . ?
N5 O5 B2 C24 173.25(19) . . . . ?
N5 C14 C15 C16 175.2(3) . . . . ?
N6 O6 B2 O4 54.3(3) . . . . ?
N6 O6 B2 O5 -67.0(2) . . . . ?
N6 O6 B2 C24 173.92(19) . . . . ?
N6 C8 C9 C10 176.7(3) . . . . ?
N7 C21 C22 C23 -0.2(5) . . . . ?
N8 N9 C26 C24 -0.2(3) . . . . ?
N9 N8 C25 C24 -0.1(3) . . . . ?
C1 C2 C3 C4 -6.8(4) . . . . ?
C2 C1 C6 C5 -7.3(4) . . . . ?
C2 C3 C4 C5 44.7(4) . . . . ?
C3 C4 C5 C6 -66.3(4) . . . . ?
C4 C5 C6 C1 44.6(4) . . . . ?
C6 C1 C2 N4 170.4(2) . . . . ?
C6 C1 C2 C3 -12.0(4) . . . . ?
C7 C8 C9 C10 -5.1(4) . . . . ?
C8 C7 C12 C11 -12.2(3) . . . . ?
C8 C9 C10 C11 39.6(3) . . . . ?
C9 C10 C11 C12 -62.8(3) . . . . ?
C10 C11 C12 C7 46.5(3) . . . . ?
C12 C7 C8 N6 169.7(2) . . . . ?
C12 C7 C8 C9 -8.7(4) . . . . ?
C13 C14 C15 C16 -5.9(4) . . . . ?
C14 C13 C18 C17 -13.1(4) . . . . ?
C14 C15 C16 C17 42.4(4) . . . . ?
C15 C16 C17 C18 -66.8(4) . . . . ?
C16 C17 C18 C13 49.0(4) . . . . ?
C18 C13 C14 N5 170.1(2) . . . . ?
C18 C13 C14 C15 -8.9(4) . . . . ?
C20 N7 C21 C22 -0.2(5) . . . . ?
C20 C19 C23 C22 -0.5(4) . . . . ?
C20 C19 B1 O1 13.9(3) . . . . ?
C20 C19 B1 O2 134.7(3) . . . . ?
C20 C19 B1 O3 -106.2(3) . . . . ?
C21 N7 C20 C19 0.3(5) . . . . ?
C21 C22 C23 C19 0.5(4) . . . . ?
C23 C19 C20 N7 0.1(4) . . . . ?
C23 C19 B1 O1 -167.8(2) . . . . ?
C23 C19 B1 O2 -46.9(3) . . . . ?
C23 C19 B1 O3 72.1(3) . . . . ?
C25 N8 N9 C26 0.2(3) . . . . ?
C25 C24 C26 N9 0.2(3) . . . . ?
C25 C24 B2 O4 121.1(3) . . . . ?
C25 C24 B2 O5 -119.4(3) . . . . ?
C25 C24 B2 O6 0.2(4) . . . . ?
C26 C24 C25 N8 0.0(3) . . . . ?
C26 C24 B2 O4 -57.8(3) . . . . ?
C26 C24 B2 O5 61.7(3) . . . . ?
C26 C24 B2 O6 -178.7(2) . . . . ?
B1 O1 N1 Fe1 10.2(3) . . . . ?
B1 O1 N1 C1 -161.2(2) . . . . ?
B1 O2 N2 Fe1 14.6(3) . . . . ?
B1 O2 N2 C7 -151.9(2) . . . . ?
B1 O3 N3 Fe1 12.8(3) . . . . ?
B1 O3 N3 C13 -155.5(2) . . . . ?
B1 C19 C20 N7 178.5(3) . . . . ?
B1 C19 C23 C22 -179.0(3) . . . . ?
B2 O4 N4 Fe1 14.0(3) . . . . ?
B2 O4 N4 C2 -151.6(2) . . . . ?
B2 O5 N5 Fe1 12.1(3) . . . . ?
B2 O5 N5 C14 -157.0(2) . . . . ?
B2 O6 N6 Fe1 11.1(3) . . . . ?
B2 O6 N6 C8 -162.3(2) . . . . ?
B2 C24 C25 N8 -179.1(2) . . . . ?
B2 C24 C26 N9 179.3(2) . . . . ?
Fe2 N10 C27 C28 0.7(3) . . . . ?
Fe2 N10 C27 C32 179.29(19) . . . . ?
Fe2 N11 C33 C34 9.9(3) . . . . ?
Fe2 N11 C33 C38 -166.0(2) . . . . ?
Fe2 N12 C39 C40 6.2(3) . . . . ?
Fe2 N12 C39 C44 -173.0(2) . . . . ?
Fe2 N13 C28 C27 9.6(3) . . . . ?
Fe2 N13 C28 C29 -166.6(2) . . . . ?
Fe2 N14 C40 C39 6.0(3) . . . . ?
Fe2 N14 C40 C41 -174.2(2) . . . . ?
Fe2 N15 C34 C33 3.2(3) . . . . ?
Fe2 N15 C34 C35 -178.0(2) . . . . ?
O7 N10 C27 C28 174.55(19) . . . . ?
O7 N10 C27 C32 -6.8(4) . . . . ?
O8 N11 C33 C34 176.33(19) . . . . ?
O8 N11 C33 C38 0.5(4) . . . . ?
O9 N12 C39 C40 175.37(19) . . . . ?
O9 N12 C39 C44 -3.8(4) . . . . ?
O10 N13 C28 C27 175.39(19) . . . . ?
O10 N13 C28 C29 -0.8(4) . . . . ?
O11 N14 C40 C39 175.80(19) . . . . ?
O11 N14 C40 C41 -4.4(4) . . . . ?
O12 N15 C34 C33 176.51(19) . . . . ?
O12 N15 C34 C35 -4.7(4) . . . . ?
N10 O7 B3 O8 54.0(3) . . . . ?
N10 O7 B3 O9 -67.2(2) . . . . ?
N10 O7 B3 C45 175.37(19) . . . . ?
N10 C27 C28 N13 -6.4(3) . . . . ?
N10 C27 C28 C29 169.9(2) . . . . ?
N10 C27 C32 C31A -155.2(3) . . . . ?
N10 C27 C32 C31B 175.6(6) . . . . ?
N11 O8 B3 O7 -68.0(2) . . . . ?
N11 O8 B3 O9 52.7(2) . . . . ?
N11 O8 B3 C45 170.99(19) . . . . ?
N11 C33 C34 N15 -8.2(3) . . . . ?
N11 C33 C34 C35 173.0(2) . . . . ?
N11 C33 C38 C37 163.9(2) . . . . ?
N12 O9 B3 O7 54.2(2) . . . . ?
N12 O9 B3 O8 -67.7(2) . . . . ?
N12 O9 B3 C45 172.63(18) . . . . ?
N12 C39 C40 N14 -7.5(3) . . . . ?
N12 C39 C40 C41 172.7(2) . . . . ?
N12 C39 C44 C43 166.8(3) . . . . ?
N13 O10 B4 O11 52.9(2) . . . . ?
N13 O10 B4 O12 -69.1(2) . . . . ?
N13 O10 B4 C48 170.93(18) . . . . ?
N13 C28 C29 C30A -164.9(3) . . . . ?
N13 C28 C29 C30B 161.2(6) . . . . ?
N14 O11 B4 O10 -68.9(2) . . . . ?
N14 O11 B4 O12 53.4(3) . . . . ?
N14 O11 B4 C48 172.38(18) . . . . ?
N14 C40 C41 C42 172.2(3) . . . . ?
N15 O12 B4 O10 53.9(3) . . . . ?
N15 O12 B4 O11 -68.0(2) . . . . ?
N15 O12 B4 C48 173.81(19) . . . . ?
N15 C34 C35 C36 178.6(3) . . . . ?
N16 N17 C46 C45 -0.2(3) . . . . ?
N17 N16 C47 C45 0.2(3) . . . . ?
N18 C50 C51 C52 -0.9(5) . . . . ?
C27 C28 C29 C30A 19.3(4) . . . . ?
C27 C28 C29 C30B -14.6(6) . . . . ?
C28 C27 C32 C31A 23.2(4) . . . . ?
C28 C27 C32 C31B -5.9(7) . . . . ?
C28 C29 C30A C31A -45.5(6) . . . . ?
C28 C29 C30B C31B 51.9(10) . . . . ?
C29 C30A C31A C32 63.5(7) . . . . ?
C29 C30B C31B C32 -69.4(13) . . . . ?
C30A C31A C32 C27 -50.0(6) . . . . ?
C30B C31B C32 C27 44.0(12) . . . . ?
C32 C27 C28 N13 174.9(2) . . . . ?
C32 C27 C28 C29 -8.8(4) . . . . ?
C33 C34 C35 C36 -2.7(4) . . . . ?
C34 C33 C38 C37 -11.6(3) . . . . ?
C34 C35 C36 C37 38.7(3) . . . . ?
C35 C36 C37 C38 -64.0(3) . . . . ?
C36 C37 C38 C33 47.9(3) . . . . ?
C38 C33 C34 N15 167.8(2) . . . . ?
C38 C33 C34 C35 -11.0(4) . . . . ?
C39 C40 C41 C42 -8.0(4) . . . . ?
C40 C39 C44 C43 -12.2(4) . . . . ?
C40 C41 C42 C43 43.8(4) . . . . ?
C41 C42 C43 C44 -66.9(4) . . . . ?
C42 C43 C44 C39 48.1(4) . . . . ?
C44 C39 C40 N14 171.7(2) . . . . ?
C44 C39 C40 C41 -8.1(4) . . . . ?
C46 C45 C47 N16 -0.2(3) . . . . ?
C46 C45 B3 O7 20.3(4) . . . . ?
C46 C45 B3 O8 142.2(3) . . . . ?
C46 C45 B3 O9 -98.1(3) . . . . ?
C47 N16 N17 C46 0.0(3) . . . . ?
C47 C45 C46 N17 0.2(3) . . . . ?
C47 C45 B3 O7 -164.4(3) . . . . ?
C47 C45 B3 O8 -42.4(4) . . . . ?
C47 C45 B3 O9 77.2(3) . . . . ?
C49 N18 C50 C51 -0.2(4) . . . . ?
C49 C48 C52 C51 -0.6(4) . . . . ?
C49 C48 B4 O10 127.9(3) . . . . ?
C49 C48 B4 O11 -112.7(3) . . . . ?
C49 C48 B4 O12 7.1(3) . . . . ?
C50 N18 C49 C48 0.9(4) . . . . ?
C50 C51 C52 C48 1.3(4) . . . . ?
C52 C48 C49 N18 -0.5(4) . . . . ?
C52 C48 B4 O10 -53.4(3) . . . . ?
C52 C48 B4 O11 66.0(3) . . . . ?
C52 C48 B4 O12 -174.2(2) . . . . ?
B3 O7 N10 Fe2 11.3(2) . . . . ?
B3 O7 N10 C27 -162.2(2) . . . . ?
B3 O8 N11 Fe2 14.4(3) . . . . ?
B3 O8 N11 C33 -151.2(2) . . . . ?
B3 O9 N12 Fe2 12.6(2) . . . . ?
B3 O9 N12 C39 -156.0(2) . . . . ?
B3 C45 C46 N17 176.5(2) . . . . ?
B3 C45 C47 N16 -176.5(3) . . . . ?
B4 O10 N13 Fe2 15.4(2) . . . . ?
B4 O10 N13 C28 -149.5(2) . . . . ?
B4 O11 N14 Fe2 13.7(2) . . . . ?
B4 O11 N14 C40 -155.6(2) . . . . ?
B4 O12 N15 Fe2 12.5(3) . . . . ?
B4 O12 N15 C34 -160.4(2) . . . . ?
B4 C48 C49 N18 178.4(3) . . . . ?
B4 C48 C52 C51 -179.5(2) . . . . ?

_platon_squeeze_void_probe_radius 1.20
_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
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 2.836
_oxdiff_exptl_absorpt_empirical_full_min 0.386
