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

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

data_b
_database_code_depnum_ccdc_archive 'CCDC 1986752'
loop_
_audit_author_name
_audit_author_address
'Kangcai Wang'
;CAEP
China
;
_audit_update_record             
;
2020-02-27 deposited with the CCDC.	2020-07-01 downloaded from the CCDC.
;
_audit_creation_date             2018-08-28
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.07.08 svn.r3312 for OlexSys, GUI svn.r5203)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'Cu4 I6, 2(C14 H20 Fe N)'
_chemical_formula_sum            'C28 H40 Cu4 Fe2 I6 N2'
_chemical_formula_weight         1531.88
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.3061(15)
_cell_length_b                   9.6795(16)
_cell_length_c                   24.479(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.855(4)
_cell_angle_gamma                90
_cell_volume                     1961.1(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3654
_cell_measurement_temperature    173
_cell_measurement_theta_max      26.17
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.595
_exptl_absorpt_correction_T_max  0.1495
_exptl_absorpt_correction_T_min  0.0713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1464 before and 0.0739 after correction.
The Ratio of minimum to maximum transmission is 0.4769.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.594
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_av_unetI/netI     0.0959
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            13489
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.123
_diffrn_reflns_theta_max         25.123
_diffrn_reflns_theta_min         2.264
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.881
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                5908
_reflns_number_total             6576
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.264
_refine_diff_density_min         -2.123
_refine_diff_density_rms         0.207
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.03(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         6576
_refine_ls_number_restraints     401
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0472
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0502P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1281
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.97(8) 0.03(8)
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
 C23-C22 = C24-C23 = C22-C21 = C21-C20 = C24-C20 = C23A-C22A = C24A-C23A =
 C24A-C20A = C21A-C20A = C22A-C21A
 1.39 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
N2 \\sim C3 \\sim C6 \\sim C0BA \\sim C1BA \\sim C5 \\sim C7 \\sim N2A \\sim
C24 \\sim C21 \\sim C23 \\sim C20 \\sim C22 \\sim C2 \\sim C9AA \\sim C20A
\\sim C21A \\sim C22A \\sim C23A \\sim C24A: within 1.7A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(N2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C0BA)
\\sim Ueq, Uanis(C1BA) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C7) \\sim Ueq,
Uanis(N2A) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C23)
\\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C9AA) \\sim Ueq,
Uanis(C20A) \\sim Ueq, Uanis(C21A) \\sim Ueq, Uanis(C22A) \\sim Ueq,
Uanis(C23A) \\sim Ueq, Uanis(C24A) \\sim Ueq, Uanis(C22) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C20A)=Sof(H20A)=Sof(C21A)=Sof(H21A)=Sof(C22A)=
 Sof(H22A)=Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(C0BA)=Sof(H0BA)=Sof(H0BB)=
 Sof(H0BC)=Sof(C1BA)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=Sof(C5)=Sof(H5A)=Sof(H5B)=
 Sof(H5C)=1-FVAR(1)
 Sof(C24)=Sof(C21)=Sof(H21)=Sof(C23)=Sof(H23)=Sof(C20)=Sof(H20)=Sof(C22)=
 Sof(H22)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=
 Sof(C9AA)=Sof(H9AA)=Sof(H9AB)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=FVAR(1)
 Sof(N2A)=1-FVAR(2)
 Sof(N2)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C16(H16), C21(H21), C23(H23), C20(H20)
6.b Secondary CH2 refined with riding coordinates:
 C1AA(H1AA,H1AB), C2(H2A,H2B), C9AA(H9AA,H9AB)
6.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C17(H17), C13(H13), C6AA(H6AA), C14(H14), C18(H18), C0AA(H0AA),
 C4AA(H4AA), C15(H15), C3AA(H3AA), C5AA(H5AA), C10(H10), C11(H11), C22(H22),
 C20A(H20A), C21A(H21A), C22A(H22A), C23A(H23A)
6.d Idealised Me refined as rotating group:
 C7AA(H7AA,H7AB,H7AC), C8(H8A,H8B,H8C), C8AA(H8AA,H8AB,H8AC), C3(H3A,H3B,H3C),
 C6(H6A,H6B,H6C), C0BA(H0BA,H0BB,H0BC), C1BA(H1BA,H1BB,H1BC), C5(H5A,H5B,H5C),
 C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I2 I 1.31503(14) 0.56120(17) 0.66615(5) 0.0377(3) Uani 1 1 d . . . . .
I3 I 1.07264(12) 0.44973(13) 0.82174(4) 0.0264(3) Uani 1 1 d . . . . .
I4 I 0.81917(14) 0.70485(12) 0.70241(5) 0.0302(3) Uani 1 1 d . . . . .
Cu3 Cu 0.8005(3) 0.4422(3) 0.74982(11) 0.0405(6) Uani 1 1 d . . . . .
Cu2 Cu 1.0529(3) 0.5029(3) 0.70694(12) 0.0453(7) Uani 1 1 d . . . . .
I5 I 0.87784(17) 0.29377(14) 0.66566(5) 0.0405(3) Uani 1 1 d . . . . .
I6 I 0.57332(15) 0.39289(17) 0.80991(7) 0.0520(5) Uani 1 1 d . . . . .
Fe2 Fe 0.7577(3) 0.7779(3) 0.51035(11) 0.0311(6) Uani 1 1 d . . . . .
I1 I 1.41677(13) 0.80703(14) 0.80582(5) 0.0323(3) Uani 1 1 d . . . . .
Cu1 Cu 1.3082(3) 0.5539(3) 0.77779(11) 0.0441(7) Uani 1 1 d . . . . .
Cu4 Cu 0.5688(3) 0.6273(3) 0.74558(13) 0.0472(7) Uani 1 1 d . . . . .
C19 C 0.962(2) 0.809(2) 0.5583(7) 0.030(4) Uani 1 1 d . . . . .
H19 H 1.0111 0.7456 0.5840 0.036 Uiso 1 1 calc R . . . .
C17 C 0.898(2) 0.925(2) 0.4797(9) 0.042(5) Uani 1 1 d . . . . .
H17 H 0.8945 0.9550 0.4426 0.050 Uiso 1 1 calc R . . . .
N1 N 1.0552(19) 0.4903(15) 0.1515(6) 0.028(3) Uani 1 1 d . . . . .
C13 C 0.675(2) 0.815(2) 0.0041(9) 0.040(5) Uani 1 1 d . . . . .
H13 H 0.7477 0.8914 0.0066 0.047 Uiso 1 1 calc R . . . .
C1AA C 0.911(2) 0.5534(19) 0.1181(7) 0.026(4) Uani 1 1 d . . . . .
H1AA H 0.8114 0.5234 0.1341 0.031 Uiso 1 1 calc R . . . .
H1AB H 0.9180 0.6552 0.1216 0.031 Uiso 1 1 calc R . . . .
C2AA C 0.898(2) 0.5170(18) 0.0589(6) 0.021(4) Uani 1 1 d . . . . .
C6AA C 0.971(2) 0.587(2) 0.0156(7) 0.031(4) Uani 1 1 d . . . . .
H6AA H 1.0468 0.6609 0.0201 0.037 Uiso 1 1 calc R . . . .
C14 C 0.609(2) 0.746(2) 0.0489(9) 0.043(5) Uani 1 1 d . . . . .
H14 H 0.6321 0.7665 0.0867 0.052 Uiso 1 1 calc R . . . .
C18 C 0.991(3) 0.820(2) 0.5026(8) 0.038(5) Uani 1 1 d . . . . .
H18 H 1.0639 0.7643 0.4842 0.045 Uiso 1 1 calc R . . . .
C0AA C 0.612(2) 0.747(2) -0.0453(10) 0.046(6) Uani 1 1 d . . . . .
H0AA H 0.6397 0.7675 -0.0813 0.056 Uiso 1 1 calc R . . . .
C4AA C 0.803(3) 0.421(2) -0.0229(9) 0.043(6) Uani 1 1 d . . . . .
H4AA H 0.7464 0.3635 -0.0492 0.052 Uiso 1 1 calc R . . . .
C15 C 0.849(3) 0.907(2) 0.5689(10) 0.054(7) Uani 1 1 d . . . . .
H15 H 0.8062 0.9214 0.6033 0.065 Uiso 1 1 calc R . . . .
Fe1 Fe 0.7306(3) 0.6070(3) 0.00589(10) 0.0257(6) Uani 1 1 d . . . . .
C3AA C 0.793(2) 0.4145(18) 0.0333(8) 0.031(4) Uani 1 1 d . . . . .
H3AA H 0.7283 0.3519 0.0517 0.037 Uiso 1 1 calc R . . . .
C5AA C 0.911(2) 0.528(2) -0.0350(8) 0.036(5) Uani 1 1 d . . . . .
H5AA H 0.9383 0.5542 -0.0704 0.044 Uiso 1 1 calc R . . . .
C10 C 0.506(3) 0.645(2) 0.0273(11) 0.049(6) Uani 1 1 d . . . . .
H10 H 0.4466 0.5829 0.0481 0.058 Uiso 1 1 calc R . . . .
C7AA C 1.208(2) 0.543(3) 0.1325(10) 0.051(6) Uani 1 1 d . . . . .
H7AA H 1.2160 0.5155 0.0943 0.077 Uiso 1 1 calc GR . . . .
H7AB H 1.2996 0.5049 0.1556 0.077 Uiso 1 1 calc GR . . . .
H7AC H 1.2098 0.6442 0.1351 0.077 Uiso 1 1 calc GR . . . .
C8 C 1.045(3) 0.525(2) 0.2111(8) 0.053(7) Uani 1 1 d . . . . .
H8A H 1.0206 0.6235 0.2147 0.079 Uiso 1 1 calc GR . . . .
H8B H 1.1491 0.5046 0.2316 0.079 Uiso 1 1 calc GR . . . .
H8C H 0.9601 0.4699 0.2258 0.079 Uiso 1 1 calc GR . . . .
C16 C 0.807(3) 0.981(2) 0.5210(14) 0.068(9) Uani 1 1 d . . . . .
H16 H 0.7279 1.0591 0.5166 0.082 Uiso 1 1 calc R . . . .
C8AA C 1.056(2) 0.3386(17) 0.1459(8) 0.030(4) Uani 1 1 d . . . . .
H8AA H 0.9484 0.3023 0.1520 0.045 Uiso 1 1 calc GR . . . .
H8AB H 1.1362 0.2990 0.1730 0.045 Uiso 1 1 calc GR . . . .
H8AC H 1.0824 0.3136 0.1089 0.045 Uiso 1 1 calc GR . . . .
C11 C 0.503(2) 0.646(2) -0.0312(10) 0.044(6) Uani 1 1 d . . . . .
H11 H 0.4389 0.5892 -0.0559 0.053 Uiso 1 1 calc R . . . .
C24 C 0.662(5) 0.664(4) 0.4561(13) 0.023(4) Uani 0.494(14) 1 d D U P A 1
C21 C 0.600(4) 0.651(4) 0.5415(15) 0.028(4) Uani 0.494(14) 1 d D U P A 1
H21 H 0.6011 0.6243 0.5811 0.034 Uiso 0.494(14) 1 calc R . P A 1
C23 C 0.555(4) 0.773(4) 0.4631(12) 0.024(4) Uani 0.494(14) 1 d D U P A 1
H23 H 0.5158 0.8433 0.4351 0.029 Uiso 0.494(14) 1 calc R . P A 1
C20 C 0.691(4) 0.588(4) 0.5037(13) 0.025(4) Uani 0.494(14) 1 d D U P A 1
H20 H 0.7610 0.5038 0.5094 0.030 Uiso 0.494(14) 1 calc R . P A 1
C22 C 0.517(4) 0.765(3) 0.5175(12) 0.028(4) Uani 0.494(14) 1 d D U P A 1
H22 H 0.4484 0.8260 0.5350 0.033 Uiso 0.494(14) 1 calc R . P A 1
N2 N 0.631(4) 0.587(4) 0.3436(17) 0.027(4) Uani 0.57(6) 1 d . U P A 2
C2 C 0.657(4) 0.706(4) 0.3859(14) 0.023(4) Uani 0.506(14) 1 d . U P A 2
H2A H 0.7653 0.7476 0.3826 0.028 Uiso 0.506(14) 1 calc R . P A 2
H2B H 0.5758 0.7791 0.3766 0.028 Uiso 0.506(14) 1 calc R . P A 2
C3 C 0.500(4) 0.628(4) 0.3387(15) 0.028(6) Uani 0.494(14) 1 d . U P A 1
H3A H 0.4516 0.5741 0.3075 0.043 Uiso 0.494(14) 1 calc GR . P A 1
H3B H 0.5232 0.7216 0.3266 0.043 Uiso 0.494(14) 1 calc GR . P A 1
H3C H 0.4238 0.6320 0.3672 0.043 Uiso 0.494(14) 1 calc GR . P A 1
C6 C 0.615(5) 0.419(4) 0.3850(16) 0.033(7) Uani 0.494(14) 1 d . U P A 1
H6A H 0.6324 0.4193 0.4251 0.049 Uiso 0.494(14) 1 calc GR . P A 1
H6B H 0.6787 0.3447 0.3702 0.049 Uiso 0.494(14) 1 calc GR . P A 1
H6C H 0.5001 0.4039 0.3740 0.049 Uiso 0.494(14) 1 calc GR . P A 1
C9AA C 0.741(4) 0.638(4) 0.4047(14) 0.025(4) Uani 0.494(14) 1 d . U P A 1
H9AA H 0.7602 0.7293 0.3881 0.030 Uiso 0.494(14) 1 calc R . P A 1
H9AB H 0.8485 0.5975 0.4154 0.030 Uiso 0.494(14) 1 calc R . P A 1
C20A C 0.744(4) 0.578(4) 0.4770(11) 0.026(4) Uani 0.506(14) 1 d D U P A 2
H20A H 0.8342 0.5286 0.4660 0.032 Uiso 0.506(14) 1 calc R . P A 2
C21A C 0.691(4) 0.575(4) 0.5300(13) 0.025(4) Uani 0.506(14) 1 d D U P A 2
H21A H 0.7359 0.5211 0.5599 0.031 Uiso 0.506(14) 1 calc R . P A 2
C22A C 0.561(4) 0.666(4) 0.5305(13) 0.028(4) Uani 0.506(14) 1 d D U P A 2
H22A H 0.5029 0.6906 0.5610 0.033 Uiso 0.506(14) 1 calc R . P A 2
C23A C 0.533(4) 0.714(4) 0.4768(11) 0.024(4) Uani 0.506(14) 1 d D U P A 2
H23A H 0.4466 0.7738 0.4647 0.029 Uiso 0.506(14) 1 calc R . P A 2
C24A C 0.646(4) 0.664(4) 0.4429(13) 0.023(4) Uani 0.506(14) 1 d D U P A 2
C0BA C 0.767(4) 0.486(4) 0.3441(17) 0.027(6) Uani 0.506(14) 1 d . U P A 2
H0BA H 0.8650 0.5339 0.3350 0.041 Uiso 0.506(14) 1 calc GR . P A 2
H0BB H 0.7394 0.4137 0.3169 0.041 Uiso 0.506(14) 1 calc GR . P A 2
H0BC H 0.7847 0.4445 0.3805 0.041 Uiso 0.506(14) 1 calc GR . P A 2
C1BA C 0.477(4) 0.517(4) 0.3489(15) 0.031(6) Uani 0.506(14) 1 d . U P A 2
H1BA H 0.4821 0.4651 0.3835 0.047 Uiso 0.506(14) 1 calc GR . P A 2
H1BB H 0.4546 0.4524 0.3182 0.047 Uiso 0.506(14) 1 calc GR . P A 2
H1BC H 0.3898 0.5852 0.3485 0.047 Uiso 0.506(14) 1 calc GR . P A 2
C5 C 0.613(5) 0.653(4) 0.2873(15) 0.032(7) Uani 0.506(14) 1 d . U P A 2
H5A H 0.5110 0.6231 0.2679 0.048 Uiso 0.506(14) 1 calc GR . P A 2
H5B H 0.7033 0.6246 0.2665 0.048 Uiso 0.506(14) 1 calc GR . P A 2
H5C H 0.6132 0.7536 0.2912 0.048 Uiso 0.506(14) 1 calc GR . P A 2
C7 C 0.760(5) 0.545(5) 0.3155(19) 0.041(7) Uani 0.494(14) 1 d . U P A 1
H7A H 0.7009 0.5914 0.2843 0.061 Uiso 0.494(14) 1 calc GR . P A 1
H7B H 0.7768 0.4481 0.3065 0.061 Uiso 0.494(14) 1 calc GR . P A 1
H7C H 0.8646 0.5906 0.3238 0.061 Uiso 0.494(14) 1 calc GR . P A 1
N2A N 0.666(5) 0.554(5) 0.363(2) 0.026(4) Uani 0.43(6) 1 d . U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I2 Cu2 2.535(3) . ?
I2 Cu1 2.739(3) . ?
I2 Cu4 2.817(3) 1_655 ?
I3 Cu3 2.746(3) . ?
I3 Cu2 2.848(3) . ?
I3 Cu1 2.522(3) . ?
I4 Cu3 2.804(3) . ?
I4 Cu2 2.750(3) . ?
I4 Cu4 2.525(3) . ?
Cu3 Cu2 2.493(3) . ?
Cu3 I5 2.636(3) . ?
Cu3 I6 2.534(3) . ?
Cu3 Cu4 2.625(4) . ?
Cu2 I5 2.643(3) . ?
Cu2 Cu1 2.669(4) . ?
I6 Cu1 2.758(3) 1_455 ?
I6 Cu4 2.761(3) . ?
Fe2 C19 2.000(18) . ?
Fe2 C17 2.024(19) . ?
Fe2 C18 2.01(2) . ?
Fe2 C15 2.00(2) . ?
Fe2 C16 2.02(2) . ?
Fe2 C24 1.85(4) . ?
Fe2 C21 2.00(4) . ?
Fe2 C23 1.96(3) . ?
Fe2 C20 1.92(4) . ?
Fe2 C22 2.02(3) . ?
Fe2 C22A 2.06(4) . ?
Fe2 C23A 2.07(3) . ?
I1 Cu1 2.680(3) . ?
I1 Cu4 2.666(3) 1_655 ?
Cu1 I6 2.758(3) 1_655 ?
Cu1 Cu4 2.470(3) 1_655 ?
Cu4 I2 2.817(3) 1_455 ?
Cu4 I1 2.666(3) 1_455 ?
Cu4 Cu1 2.470(3) 1_455 ?
C19 H19 0.9500 . ?
C19 C18 1.41(3) . ?
C19 C15 1.37(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.37(3) . ?
C17 C16 1.42(4) . ?
N1 C1AA 1.52(2) . ?
N1 C7AA 1.48(2) . ?
N1 C8 1.51(2) . ?
N1 C8AA 1.48(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.43(3) . ?
C13 C0AA 1.44(3) . ?
C13 Fe1 2.07(2) . ?
C1AA H1AA 0.9900 . ?
C1AA H1AB 0.9900 . ?
C1AA C2AA 1.49(2) . ?
C2AA C6AA 1.44(2) . ?
C2AA Fe1 2.016(16) . ?
C2AA C3AA 1.43(2) . ?
C6AA H6AA 0.9500 . ?
C6AA Fe1 2.001(19) . ?
C6AA C5AA 1.42(3) . ?
C14 H14 0.9500 . ?
C14 Fe1 2.03(2) . ?
C14 C10 1.38(3) . ?
C18 H18 0.9500 . ?
C0AA H0AA 0.9500 . ?
C0AA Fe1 2.04(2) . ?
C0AA C11 1.40(3) . ?
C4AA H4AA 0.9500 . ?
C4AA Fe1 2.04(2) . ?
C4AA C3AA 1.39(3) . ?
C4AA C5AA 1.41(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.39(4) . ?
Fe1 C3AA 2.034(17) . ?
Fe1 C5AA 2.02(2) . ?
Fe1 C10 2.01(2) . ?
Fe1 C11 2.060(19) . ?
C3AA H3AA 0.9500 . ?
C5AA H5AA 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.43(3) . ?
C7AA H7AA 0.9800 . ?
C7AA H7AB 0.9800 . ?
C7AA H7AC 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C16 H16 1.0000 . ?
C8AA H8AA 0.9800 . ?
C8AA H8AB 0.9800 . ?
C8AA H8AC 0.9800 . ?
C11 H11 0.9500 . ?
C24 C23 1.40(3) . ?
C24 C20 1.38(3) . ?
C24 C9AA 1.49(5) . ?
C21 H21 1.0000 . ?
C21 C20 1.39(3) . ?
C21 C22 1.41(3) . ?
C23 H23 1.0000 . ?
C23 C22 1.40(3) . ?
C20 H20 1.0000 . ?
C22 H22 0.9500 . ?
N2 C2 1.56(4) . ?
N2 C0BA 1.49(5) . ?
N2 C1BA 1.47(5) . ?
N2 C5 1.52(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C24A 1.46(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 N2A 1.62(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6 N2A 1.49(6) . ?
C9AA H9AA 0.9900 . ?
C9AA H9AB 0.9900 . ?
C9AA N2A 1.41(5) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.40(2) . ?
C20A C24A 1.39(3) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.40(3) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.39(3) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.39(3) . ?
C0BA H0BA 0.9800 . ?
C0BA H0BB 0.9800 . ?
C0BA H0BC 0.9800 . ?
C1BA H1BA 0.9800 . ?
C1BA H1BB 0.9800 . ?
C1BA H1BC 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 N2A 1.46(6) . ?

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
Cu2 I2 Cu1 60.67(8) . . ?
Cu2 I2 Cu4 113.33(9) . 1_655 ?
Cu1 I2 Cu4 52.76(7) . 1_655 ?
Cu3 I3 Cu2 52.89(7) . . ?
Cu1 I3 Cu3 111.31(9) . . ?
Cu1 I3 Cu2 59.25(8) . . ?
Cu2 I4 Cu3 53.33(8) . . ?
Cu4 I4 Cu3 58.74(8) . . ?
Cu4 I4 Cu2 112.06(10) . . ?
I3 Cu3 I4 99.79(9) . . ?
Cu2 Cu3 I3 65.65(9) . . ?
Cu2 Cu3 I4 62.23(9) . . ?
Cu2 Cu3 I5 61.96(9) . . ?
Cu2 Cu3 I6 169.37(14) . . ?
Cu2 Cu3 Cu4 117.54(14) . . ?
I5 Cu3 I3 105.88(9) . . ?
I5 Cu3 I4 98.33(9) . . ?
I6 Cu3 I3 104.23(10) . . ?
I6 Cu3 I4 118.76(11) . . ?
I6 Cu3 I5 126.42(12) . . ?
I6 Cu3 Cu4 64.67(9) . . ?
Cu4 Cu3 I3 124.64(13) . . ?
Cu4 Cu3 I4 55.32(8) . . ?
Cu4 Cu3 I5 124.58(13) . . ?
I2 Cu2 I3 116.70(10) . . ?
I2 Cu2 I4 116.93(12) . . ?
I2 Cu2 I5 118.88(11) . . ?
I2 Cu2 Cu1 63.46(8) . . ?
I4 Cu2 I3 98.62(9) . . ?
Cu3 Cu2 I2 178.05(15) . . ?
Cu3 Cu2 I3 61.46(9) . . ?
Cu3 Cu2 I4 64.44(9) . . ?
Cu3 Cu2 I5 61.67(9) . . ?
Cu3 Cu2 Cu1 114.84(13) . . ?
I5 Cu2 I3 102.87(10) . . ?
I5 Cu2 I4 99.52(9) . . ?
I5 Cu2 Cu1 140.45(14) . . ?
Cu1 Cu2 I3 54.27(8) . . ?
Cu1 Cu2 I4 114.45(12) . . ?
Cu3 I5 Cu2 56.36(8) . . ?
Cu3 I6 Cu1 110.11(9) . 1_455 ?
Cu3 I6 Cu4 59.26(9) . . ?
Cu1 I6 Cu4 53.18(7) 1_455 . ?
C19 Fe2 C17 68.0(8) . . ?
C19 Fe2 C18 41.1(8) . . ?
C19 Fe2 C15 40.0(9) . . ?
C19 Fe2 C16 67.9(10) . . ?
C19 Fe2 C22 138.8(10) . . ?
C19 Fe2 C22A 126.2(10) . . ?
C19 Fe2 C23A 165.7(10) . . ?
C17 Fe2 C22A 162.5(10) . . ?
C17 Fe2 C23A 126.3(11) . . ?
C18 Fe2 C17 39.7(9) . . ?
C18 Fe2 C16 68.1(10) . . ?
C18 Fe2 C22 171.8(12) . . ?
C18 Fe2 C22A 157.7(11) . . ?
C18 Fe2 C23A 150.5(10) . . ?
C15 Fe2 C17 68.4(9) . . ?
C15 Fe2 C18 68.3(9) . . ?
C15 Fe2 C16 40.6(12) . . ?
C15 Fe2 C22 107.1(11) . . ?
C15 Fe2 C22A 114.6(11) . . ?
C15 Fe2 C23A 138.2(11) . . ?
C16 Fe2 C17 41.1(10) . . ?
C16 Fe2 C22 103.9(12) . . ?
C16 Fe2 C22A 129.5(13) . . ?
C16 Fe2 C23A 120.5(13) . . ?
C24 Fe2 C19 143.2(12) . . ?
C24 Fe2 C17 112.2(14) . . ?
C24 Fe2 C18 114.3(14) . . ?
C24 Fe2 C15 176.8(13) . . ?
C24 Fe2 C16 137.9(14) . . ?
C24 Fe2 C21 69.6(17) . . ?
C24 Fe2 C23 43.0(9) . . ?
C24 Fe2 C20 42.9(10) . . ?
C24 Fe2 C22 70.1(15) . . ?
C21 Fe2 C19 114.9(11) . . ?
C21 Fe2 C17 173.1(11) . . ?
C21 Fe2 C18 146.4(11) . . ?
C21 Fe2 C15 109.4(12) . . ?
C21 Fe2 C16 133.1(12) . . ?
C21 Fe2 C22 40.9(8) . . ?
C23 Fe2 C19 172.6(12) . . ?
C23 Fe2 C17 106.9(12) . . ?
C23 Fe2 C18 137.5(11) . . ?
C23 Fe2 C15 133.8(12) . . ?
C23 Fe2 C16 104.7(13) . . ?
C23 Fe2 C21 69.6(14) . . ?
C23 Fe2 C22 41.0(8) . . ?
C20 Fe2 C19 114.7(11) . . ?
C20 Fe2 C17 144.2(12) . . ?
C20 Fe2 C18 117.3(12) . . ?
C20 Fe2 C15 138.2(12) . . ?
C20 Fe2 C16 174.3(12) . . ?
C20 Fe2 C21 41.4(9) . . ?
C20 Fe2 C23 72.7(14) . . ?
C20 Fe2 C22 70.8(14) . . ?
C22 Fe2 C17 132.7(11) . . ?
C22A Fe2 C23A 39.5(8) . . ?
Cu4 I1 Cu1 55.03(8) 1_655 . ?
I2 Cu1 I6 102.44(10) . 1_655 ?
I3 Cu1 I2 121.22(10) . . ?
I3 Cu1 Cu2 66.48(8) . . ?
I3 Cu1 I6 106.38(11) . 1_655 ?
I3 Cu1 I1 120.86(11) . . ?
Cu2 Cu1 I2 55.87(8) . . ?
Cu2 Cu1 I6 130.69(14) . 1_655 ?
Cu2 Cu1 I1 124.54(13) . . ?
I1 Cu1 I2 101.36(10) . . ?
I1 Cu1 I6 101.56(9) . 1_655 ?
Cu4 Cu1 I2 65.24(9) 1_655 . ?
Cu4 Cu1 I3 169.67(15) 1_655 . ?
Cu4 Cu1 Cu2 121.00(13) 1_655 . ?
Cu4 Cu1 I6 63.47(9) 1_655 1_655 ?
Cu4 Cu1 I1 62.20(10) 1_655 . ?
I4 Cu4 I2 111.91(11) . 1_455 ?
I4 Cu4 Cu3 65.94(8) . . ?
I4 Cu4 I6 120.72(11) . . ?
I4 Cu4 I1 118.88(12) . 1_455 ?
Cu3 Cu4 I2 112.04(13) . 1_455 ?
Cu3 Cu4 I6 56.06(8) . . ?
Cu3 Cu4 I1 143.44(14) . 1_455 ?
I6 Cu4 I2 100.39(10) . 1_455 ?
I1 Cu4 I2 99.70(9) 1_455 1_455 ?
I1 Cu4 I6 101.83(10) 1_455 . ?
Cu1 Cu4 I2 62.00(9) 1_455 1_455 ?
Cu1 Cu4 I4 173.77(15) 1_455 . ?
Cu1 Cu4 Cu3 116.77(14) 1_455 . ?
Cu1 Cu4 I6 63.35(10) 1_455 . ?
Cu1 Cu4 I1 62.76(10) 1_455 1_455 ?
Fe2 C19 H19 125.9 . . ?
C18 C19 Fe2 69.8(11) . . ?
C18 C19 H19 125.9 . . ?
C15 C19 Fe2 70.0(14) . . ?
C15 C19 H19 125.9 . . ?
C15 C19 C18 108(2) . . ?
Fe2 C17 H17 126.6 . . ?
C18 C17 Fe2 69.6(12) . . ?
C18 C17 H17 126.0 . . ?
C18 C17 C16 108(2) . . ?
C16 C17 Fe2 69.4(12) . . ?
C16 C17 H17 126.0 . . ?
C7AA N1 C1AA 110.5(15) . . ?
C7AA N1 C8 110.1(17) . . ?
C8 N1 C1AA 109.0(15) . . ?
C8AA N1 C1AA 111.0(14) . . ?
C8AA N1 C7AA 107.9(17) . . ?
C8AA N1 C8 108.2(15) . . ?
C14 C13 H13 126.5 . . ?
C14 C13 C0AA 107.0(19) . . ?
C14 C13 Fe1 68.1(12) . . ?
C0AA C13 H13 126.5 . . ?
C0AA C13 Fe1 68.7(12) . . ?
Fe1 C13 H13 128.3 . . ?
N1 C1AA H1AA 108.5 . . ?
N1 C1AA H1AB 108.5 . . ?
H1AA C1AA H1AB 107.5 . . ?
C2AA C1AA N1 114.9(14) . . ?
C2AA C1AA H1AA 108.5 . . ?
C2AA C1AA H1AB 108.6 . . ?
C1AA C2AA Fe1 121.1(11) . . ?
C6AA C2AA C1AA 127.1(17) . . ?
C6AA C2AA Fe1 68.5(10) . . ?
C3AA C2AA C1AA 126.0(17) . . ?
C3AA C2AA C6AA 106.6(16) . . ?
C3AA C2AA Fe1 70.1(9) . . ?
C2AA C6AA H6AA 126.0 . . ?
C2AA C6AA Fe1 69.5(10) . . ?
Fe1 C6AA H6AA 125.9 . . ?
C5AA C6AA C2AA 108.1(17) . . ?
C5AA C6AA H6AA 126.0 . . ?
C5AA C6AA Fe1 70.2(12) . . ?
C13 C14 H14 126.1 . . ?
C13 C14 Fe1 70.9(11) . . ?
Fe1 C14 H14 125.2 . . ?
C10 C14 C13 107.8(19) . . ?
C10 C14 H14 126.1 . . ?
C10 C14 Fe1 69.4(13) . . ?
Fe2 C18 H18 125.8 . . ?
C19 C18 Fe2 69.1(11) . . ?
C19 C18 H18 125.9 . . ?
C17 C18 Fe2 70.7(12) . . ?
C17 C18 C19 108(2) . . ?
C17 C18 H18 125.9 . . ?
C13 C0AA H0AA 126.0 . . ?
C13 C0AA Fe1 70.4(13) . . ?
Fe1 C0AA H0AA 124.4 . . ?
C11 C0AA C13 108(2) . . ?
C11 C0AA H0AA 126.0 . . ?
C11 C0AA Fe1 70.8(13) . . ?
Fe1 C4AA H4AA 127.5 . . ?
C3AA C4AA H4AA 125.2 . . ?
C3AA C4AA Fe1 69.9(11) . . ?
C3AA C4AA C5AA 109.6(18) . . ?
C5AA C4AA H4AA 125.2 . . ?
C5AA C4AA Fe1 69.0(12) . . ?
Fe2 C15 H15 125.4 . . ?
C19 C15 Fe2 70.0(12) . . ?
C19 C15 H15 125.6 . . ?
C19 C15 C16 109(2) . . ?
C16 C15 Fe2 70.6(16) . . ?
C16 C15 H15 125.6 . . ?
C2AA Fe1 C13 125.1(8) . . ?
C2AA Fe1 C14 107.3(8) . . ?
C2AA Fe1 C0AA 162.2(8) . . ?
C2AA Fe1 C4AA 68.5(8) . . ?
C2AA Fe1 C3AA 41.2(7) . . ?
C2AA Fe1 C5AA 69.9(7) . . ?
C2AA Fe1 C11 156.7(8) . . ?
C6AA Fe1 C13 108.2(8) . . ?
C6AA Fe1 C2AA 42.0(7) . . ?
C6AA Fe1 C14 122.5(8) . . ?
C6AA Fe1 C0AA 124.1(8) . . ?
C6AA Fe1 C4AA 68.6(8) . . ?
C6AA Fe1 C3AA 69.4(7) . . ?
C6AA Fe1 C5AA 41.3(8) . . ?
C6AA Fe1 C10 157.5(9) . . ?
C6AA Fe1 C11 159.9(8) . . ?
C14 Fe1 C13 41.0(9) . . ?
C14 Fe1 C0AA 69.1(9) . . ?
C14 Fe1 C4AA 159.7(10) . . ?
C14 Fe1 C3AA 124.2(9) . . ?
C14 Fe1 C11 68.2(9) . . ?
C0AA Fe1 C13 40.9(9) . . ?
C0AA Fe1 C11 39.8(8) . . ?
C4AA Fe1 C13 157.4(9) . . ?
C4AA Fe1 C0AA 121.0(9) . . ?
C4AA Fe1 C11 107.3(9) . . ?
C3AA Fe1 C13 162.0(8) . . ?
C3AA Fe1 C0AA 155.3(8) . . ?
C3AA Fe1 C4AA 39.8(8) . . ?
C3AA Fe1 C11 121.0(8) . . ?
C5AA Fe1 C13 122.2(9) . . ?
C5AA Fe1 C14 158.5(9) . . ?
C5AA Fe1 C0AA 106.7(8) . . ?
C5AA Fe1 C4AA 40.6(9) . . ?
C5AA Fe1 C3AA 68.6(8) . . ?
C5AA Fe1 C11 122.8(9) . . ?
C10 Fe1 C13 67.7(9) . . ?
C10 Fe1 C2AA 120.8(9) . . ?
C10 Fe1 C14 39.9(9) . . ?
C10 Fe1 C0AA 68.4(9) . . ?
C10 Fe1 C4AA 123.9(10) . . ?
C10 Fe1 C3AA 107.3(9) . . ?
C10 Fe1 C5AA 159.9(10) . . ?
C10 Fe1 C11 41.1(9) . . ?
C11 Fe1 C13 67.5(9) . . ?
C2AA C3AA Fe1 68.7(9) . . ?
C2AA C3AA H3AA 125.7 . . ?
C4AA C3AA C2AA 108.5(17) . . ?
C4AA C3AA Fe1 70.3(11) . . ?
C4AA C3AA H3AA 125.7 . . ?
Fe1 C3AA H3AA 126.8 . . ?
C6AA C5AA Fe1 68.5(11) . . ?
C6AA C5AA H5AA 126.4 . . ?
C4AA C5AA C6AA 107.3(17) . . ?
C4AA C5AA Fe1 70.3(11) . . ?
C4AA C5AA H5AA 126.4 . . ?
Fe1 C5AA H5AA 126.3 . . ?
C14 C10 Fe1 70.7(12) . . ?
C14 C10 H10 125.3 . . ?
C14 C10 C11 109(2) . . ?
Fe1 C10 H10 124.3 . . ?
C11 C10 Fe1 71.3(11) . . ?
C11 C10 H10 125.3 . . ?
N1 C7AA H7AA 109.5 . . ?
N1 C7AA H7AB 109.5 . . ?
N1 C7AA H7AC 109.5 . . ?
H7AA C7AA H7AB 109.5 . . ?
H7AA C7AA H7AC 109.5 . . ?
H7AB C7AA H7AC 109.5 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Fe2 C16 H16 126.5 . . ?
C17 C16 Fe2 69.5(13) . . ?
C17 C16 H16 126.5 . . ?
C15 C16 Fe2 68.9(13) . . ?
C15 C16 C17 107(2) . . ?
C15 C16 H16 126.5 . . ?
N1 C8AA H8AA 109.5 . . ?
N1 C8AA H8AB 109.5 . . ?
N1 C8AA H8AC 109.5 . . ?
H8AA C8AA H8AB 109.5 . . ?
H8AA C8AA H8AC 109.5 . . ?
H8AB C8AA H8AC 109.5 . . ?
C0AA C11 Fe1 69.4(12) . . ?
C0AA C11 C10 107(2) . . ?
C0AA C11 H11 126.3 . . ?
Fe1 C11 H11 128.2 . . ?
C10 C11 Fe1 67.6(11) . . ?
C10 C11 H11 126.3 . . ?
C23 C24 Fe2 73(2) . . ?
C23 C24 C9AA 124(3) . . ?
C20 C24 Fe2 71(2) . . ?
C20 C24 C23 111(3) . . ?
C20 C24 C9AA 124(3) . . ?
C9AA C24 Fe2 121(3) . . ?
Fe2 C21 H21 124.9 . . ?
C20 C21 Fe2 66(2) . . ?
C20 C21 H21 124.9 . . ?
C20 C21 C22 110(3) . . ?
C22 C21 Fe2 70(2) . . ?
C22 C21 H21 124.9 . . ?
Fe2 C23 H23 127.1 . . ?
C24 C23 Fe2 64(2) . . ?
C24 C23 H23 127.1 . . ?
C22 C23 Fe2 71.9(19) . . ?
C22 C23 C24 106(3) . . ?
C22 C23 H23 127.1 . . ?
Fe2 C20 H20 127.4 . . ?
C24 C20 Fe2 66(2) . . ?
C24 C20 C21 105(3) . . ?
C24 C20 H20 127.4 . . ?
C21 C20 Fe2 72(2) . . ?
C21 C20 H20 127.4 . . ?
Fe2 C22 H22 129.7 . . ?
C21 C22 Fe2 69(2) . . ?
C21 C22 H22 126.2 . . ?
C23 C22 Fe2 67.1(19) . . ?
C23 C22 C21 108(3) . . ?
C23 C22 H22 126.2 . . ?
C0BA N2 C2 115(3) . . ?
C0BA N2 C5 107(3) . . ?
C1BA N2 C2 111(3) . . ?
C1BA N2 C0BA 111(3) . . ?
C1BA N2 C5 105(3) . . ?
C5 N2 C2 107(3) . . ?
N2 C2 H2A 108.7 . . ?
N2 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
C24A C2 N2 114(3) . . ?
C24A C2 H2A 108.7 . . ?
C24A C2 H2B 108.7 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2A C3 H3A 109.5 . . ?
N2A C3 H3B 109.5 . . ?
N2A C3 H3C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2A C6 H6A 109.5 . . ?
N2A C6 H6B 109.5 . . ?
N2A C6 H6C 109.5 . . ?
C24 C9AA H9AA 107.2 . . ?
C24 C9AA H9AB 107.2 . . ?
H9AA C9AA H9AB 106.8 . . ?
N2A C9AA C24 121(3) . . ?
N2A C9AA H9AA 107.2 . . ?
N2A C9AA H9AB 107.2 . . ?
Fe2 C20A H20A 124.0 . . ?
C21A C20A Fe2 71(2) . . ?
C21A C20A H20A 124.5 . . ?
C24A C20A Fe2 72(2) . . ?
C24A C20A H20A 124.5 . . ?
C24A C20A C21A 111(3) . . ?
Fe2 C21A H21A 126.6 . . ?
C20A C21A Fe2 70(2) . . ?
C20A C21A H21A 126.4 . . ?
C22A C21A Fe2 68(2) . . ?
C22A C21A C20A 107(3) . . ?
C22A C21A H21A 126.4 . . ?
Fe2 C22A H22A 121.6 . . ?
C21A C22A Fe2 72(2) . . ?
C21A C22A H22A 127.3 . . ?
C23A C22A Fe2 71(2) . . ?
C23A C22A C21A 105(3) . . ?
C23A C22A H22A 127.3 . . ?
Fe2 C23A H23A 125.1 . . ?
C22A C23A Fe2 70(2) . . ?
C22A C23A H23A 123.7 . . ?
C24A C23A Fe2 73(2) . . ?
C24A C23A C22A 113(3) . . ?
C24A C23A H23A 123.7 . . ?
C2 C24A Fe2 122(3) . . ?
C20A C24A Fe2 69(2) . . ?
C20A C24A C2 131(3) . . ?
C20A C24A C23A 104(3) . . ?
C23A C24A Fe2 68(2) . . ?
C23A C24A C2 125(3) . . ?
N2 C0BA H0BA 109.5 . . ?
N2 C0BA H0BB 109.5 . . ?
N2 C0BA H0BC 109.5 . . ?
H0BA C0BA H0BB 109.5 . . ?
H0BA C0BA H0BC 109.5 . . ?
H0BB C0BA H0BC 109.5 . . ?
N2 C1BA H1BA 109.5 . . ?
N2 C1BA H1BB 109.5 . . ?
N2 C1BA H1BC 109.5 . . ?
H1BA C1BA H1BB 109.5 . . ?
H1BA C1BA H1BC 109.5 . . ?
H1BB C1BA H1BC 109.5 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2A C7 H7A 109.5 . . ?
N2A C7 H7B 109.5 . . ?
N2A C7 H7C 109.5 . . ?
C6 N2A C3 105(3) . . ?
C9AA N2A C3 109(3) . . ?
C9AA N2A C6 112(4) . . ?
C9AA N2A C7 112(3) . . ?
C7 N2A C3 103(4) . . ?
C7 N2A C6 115(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe2 C19 C18 C17 60.2(14) . . . . ?
Fe2 C19 C15 C16 -60.1(18) . . . . ?
Fe2 C17 C18 C19 -59.2(13) . . . . ?
Fe2 C17 C16 C15 58.9(16) . . . . ?
Fe2 C15 C16 C17 -59.3(17) . . . . ?
Fe2 C24 C23 C22 -60(3) . . . . ?
Fe2 C24 C20 C21 62(3) . . . . ?
Fe2 C24 C9AA N2A -178(3) . . . . ?
Fe2 C21 C20 C24 -58(3) . . . . ?
Fe2 C21 C22 C23 56(2) . . . . ?
Fe2 C23 C22 C21 -57(3) . . . . ?
Fe2 C20A C21A C22A 59(3) . . . . ?
Fe2 C20A C24A C2 116(5) . . . . ?
Fe2 C20A C24A C23A -60(3) . . . . ?
Fe2 C21A C22A C23A 63(3) . . . . ?
Fe2 C22A C23A C24A 61(3) . . . . ?
Fe2 C23A C24A C2 -115(4) . . . . ?
Fe2 C23A C24A C20A 61(3) . . . . ?
C19 Fe2 C24 C23 -173.7(17) . . . . ?
C19 Fe2 C24 C20 66(3) . . . . ?
C19 Fe2 C24 C9AA -54(4) . . . . ?
C19 C15 C16 Fe2 59.8(16) . . . . ?
C19 C15 C16 C17 0(3) . . . . ?
C17 Fe2 C24 C23 -91(2) . . . . ?
C17 Fe2 C24 C20 148.0(19) . . . . ?
C17 Fe2 C24 C9AA 28(3) . . . . ?
N1 C1AA C2AA C6AA -87(2) . . . . ?
N1 C1AA C2AA Fe1 -172.8(11) . . . . ?
N1 C1AA C2AA C3AA 100(2) . . . . ?
C13 C14 C10 Fe1 60.8(14) . . . . ?
C13 C14 C10 C11 0(2) . . . . ?
C13 C0AA C11 Fe1 -60.8(15) . . . . ?
C13 C0AA C11 C10 -4(2) . . . . ?
C1AA C2AA C6AA Fe1 -113.5(17) . . . . ?
C1AA C2AA C6AA C5AA -173.3(16) . . . . ?
C1AA C2AA C3AA C4AA 173.8(16) . . . . ?
C1AA C2AA C3AA Fe1 114.6(16) . . . . ?
C2AA C6AA C5AA C4AA -1(2) . . . . ?
C2AA C6AA C5AA Fe1 59.4(12) . . . . ?
C6AA C2AA C3AA C4AA 0(2) . . . . ?
C6AA C2AA C3AA Fe1 -59.0(12) . . . . ?
C14 C13 C0AA Fe1 -57.4(14) . . . . ?
C14 C13 C0AA C11 4(2) . . . . ?
C14 C10 C11 C0AA 3(2) . . . . ?
C14 C10 C11 Fe1 60.7(15) . . . . ?
C18 Fe2 C24 C23 -134.6(19) . . . . ?
C18 Fe2 C24 C20 105(2) . . . . ?
C18 Fe2 C24 C9AA -15(3) . . . . ?
C18 C19 C15 Fe2 59.5(13) . . . . ?
C18 C19 C15 C16 -1(3) . . . . ?
C18 C17 C16 Fe2 -59.0(16) . . . . ?
C18 C17 C16 C15 0(3) . . . . ?
C0AA C13 C14 Fe1 57.8(14) . . . . ?
C0AA C13 C14 C10 -2(2) . . . . ?
C15 C19 C18 Fe2 -59.7(15) . . . . ?
C15 C19 C18 C17 1(2) . . . . ?
Fe1 C13 C14 C10 -59.8(15) . . . . ?
Fe1 C13 C0AA C11 61.1(15) . . . . ?
Fe1 C2AA C6AA C5AA -59.8(13) . . . . ?
Fe1 C2AA C3AA C4AA 59.2(13) . . . . ?
Fe1 C6AA C5AA C4AA -60.0(13) . . . . ?
Fe1 C14 C10 C11 -61.1(14) . . . . ?
Fe1 C0AA C11 C10 57.0(14) . . . . ?
Fe1 C4AA C3AA C2AA -58.2(12) . . . . ?
Fe1 C4AA C5AA C6AA 58.8(13) . . . . ?
Fe1 C10 C11 C0AA -58.1(14) . . . . ?
C3AA C2AA C6AA Fe1 60.1(11) . . . . ?
C3AA C2AA C6AA C5AA 0(2) . . . . ?
C3AA C4AA C5AA C6AA 1(2) . . . . ?
C3AA C4AA C5AA Fe1 -58.2(14) . . . . ?
C5AA C4AA C3AA C2AA -1(2) . . . . ?
C5AA C4AA C3AA Fe1 57.7(14) . . . . ?
C7AA N1 C1AA C2AA 64(2) . . . . ?
C8 N1 C1AA C2AA -174.9(17) . . . . ?
C16 Fe2 C24 C23 -51(3) . . . . ?
C16 Fe2 C24 C20 -171.6(18) . . . . ?
C16 Fe2 C24 C9AA 69(3) . . . . ?
C16 C17 C18 Fe2 58.9(16) . . . . ?
C16 C17 C18 C19 0(2) . . . . ?
C8AA N1 C1AA C2AA -56(2) . . . . ?
C24 C23 C22 Fe2 56(3) . . . . ?
C24 C23 C22 C21 -1(4) . . . . ?
C24 C9AA N2A C3 65(5) . . . . ?
C24 C9AA N2A C6 -51(5) . . . . ?
C24 C9AA N2A C7 178(4) . . . . ?
C21 Fe2 C24 C23 82(2) . . . . ?
C21 Fe2 C24 C20 -39.1(18) . . . . ?
C21 Fe2 C24 C9AA -159(3) . . . . ?
C23 Fe2 C24 C20 -121(3) . . . . ?
C23 Fe2 C24 C9AA 120(3) . . . . ?
C23 C24 C20 Fe2 -62(3) . . . . ?
C23 C24 C20 C21 0(5) . . . . ?
C23 C24 C9AA N2A -89(6) . . . . ?
C20 Fe2 C24 C23 121(3) . . . . ?
C20 Fe2 C24 C9AA -120(3) . . . . ?
C20 C24 C23 Fe2 61(3) . . . . ?
C20 C24 C23 C22 1(5) . . . . ?
C20 C24 C9AA N2A 94(6) . . . . ?
C20 C21 C22 Fe2 -55(3) . . . . ?
C20 C21 C22 C23 1(4) . . . . ?
C22 Fe2 C24 C23 37.9(18) . . . . ?
C22 Fe2 C24 C20 -83(2) . . . . ?
C22 Fe2 C24 C9AA 158(3) . . . . ?
C22 C21 C20 Fe2 57(3) . . . . ?
C22 C21 C20 C24 -1(5) . . . . ?
N2 C2 C24A Fe2 157(2) . . . . ?
N2 C2 C24A C20A 66(6) . . . . ?
N2 C2 C24A C23A -118(4) . . . . ?
C9AA C24 C23 Fe2 -116(4) . . . . ?
C9AA C24 C23 C22 -177(4) . . . . ?
C9AA C24 C20 Fe2 115(4) . . . . ?
C9AA C24 C20 C21 177(4) . . . . ?
C20A C21A C22A Fe2 -60(3) . . . . ?
C20A C21A C22A C23A 4(4) . . . . ?
C21A C20A C24A Fe2 61(3) . . . . ?
C21A C20A C24A C2 176(4) . . . . ?
C21A C20A C24A C23A 0(5) . . . . ?
C21A C22A C23A Fe2 -64(3) . . . . ?
C21A C22A C23A C24A -4(5) . . . . ?
C22A C23A C24A Fe2 -59(3) . . . . ?
C22A C23A C24A C2 -174(4) . . . . ?
C22A C23A C24A C20A 2(5) . . . . ?
C24A C20A C21A Fe2 -61(3) . . . . ?
C24A C20A C21A C22A -3(5) . . . . ?
C0BA N2 C2 C24A -72(4) . . . . ?
C1BA N2 C2 C24A 55(5) . . . . ?
C5 N2 C2 C24A 169(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.97(8)
2 0.03(8)

