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

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

data_ws283_ht
_database_code_depnum_ccdc_archive 'CCDC 1917673'
loop_
_audit_author_name
_audit_author_address
'Wasinee Phonsri'
;Monash University
Australia
;
_audit_update_record             
;
2019-05-22 deposited with the CCDC.	2019-10-28 downloaded from the CCDC.
;
_audit_creation_date             2018-12-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            '[Fe(3,5 Me2TPM)(TPM)][Fe(azp)2]ClO4 2MeCN'
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C26 H32 Fe N12, C24 H16 Fe N4 O4, Cl O4, 2(C2 H3 N)'
_chemical_formula_sum            'C54 H54 Cl Fe2 N18 O8'
_chemical_formula_weight         1230.30
_chemical_melting_point          ?
_chemical_oxdiff_formula         Fe3C20H40O2N4
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   17.2097(8)
_cell_length_b                   10.5679(3)
_cell_length_c                   32.232(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.230(5)
_cell_angle_gamma                90
_cell_volume                     5749.8(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15134
_cell_measurement_temperature    299.99(11)
_cell_measurement_theta_max      28.6970
_cell_measurement_theta_min      2.9800
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.970
_exptl_absorpt_coefficient_mu    0.621
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21322
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2548
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0765
_diffrn_reflns_av_unetI/netI     0.0912
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.849
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            66647
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.849
_diffrn_reflns_theta_full        27.500
_diffrn_reflns_theta_max         33.558
_diffrn_reflns_theta_min         2.298
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      299.99(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.849
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     28.00  54.00   0.50   15.64    --  -12.80  38.00 -30.00   52
  2  ω    -26.00  59.00   0.50   15.64    --  -12.80  60.00 -89.00  170
  3  ω     50.00  77.00   0.50   15.64    --   11.70 178.00 120.00   54
  4  ω    -81.00   3.00   0.50   15.64    --  -12.80 -60.00 131.00  168
  5  ω    -11.00  15.00   0.50   15.64    --  -12.80 -99.00  90.00   52
  6  ω    -87.00 -30.00   0.50   15.64    --  -12.80 -19.00   0.00  114
  7  ω    -14.00  12.00   0.50   15.64    --  -12.80 -99.00-180.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0315632000
_diffrn_orient_matrix_UB_12      -0.0441834000
_diffrn_orient_matrix_UB_13      0.0022028000
_diffrn_orient_matrix_UB_21      -0.0068569000
_diffrn_orient_matrix_UB_22      -0.0172764000
_diffrn_orient_matrix_UB_23      0.0202564000
_diffrn_orient_matrix_UB_31      -0.0268620000
_diffrn_orient_matrix_UB_32      -0.0474310000
_diffrn_orient_matrix_UB_33      -0.0094342000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8788
_reflns_number_total             19255
_reflns_odcompleteness_completeness 98.50
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     29.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     794
_refine_ls_number_reflns         19255
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1453
_refine_ls_R_factor_gt           0.0593
_refine_ls_restrained_S_all      1.011
_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)+(0.0840P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1528
_refine_ls_wR_factor_ref         0.1878
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C19, C24, C19, C20
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3. Others
 Sof(N2')=Sof(N1')=1-FVAR(1)
 Sof(N2)=Sof(N1)=FVAR(1)
 Sof(N4')=Sof(N3')=1-FVAR(2)
 Sof(N3)=Sof(N4)=FVAR(2)
4.a Ternary CH refined with riding coordinates:
 C40(H40), C50(H50)
4.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C49(H49), C42(H42), C43(H43), C41(H41), C47(H47), C32(H32), C2(H2),
 C14(H14), C48(H48), C44(H44), C37(H37), C45(H45), C46(H46), C11(H11), C15(H15),
  C10(H10), C5(H5), C23(H23), C16(H16), C22(H22), C17(H17), C8(H8), C3(H3),
 C9(H9), C4(H4), C21(H21), C20(H20)
4.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C25(H25A,H25B,H25C), C39(H39A,H39B,H39C), C30(H30A,H30B,
 H30C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C52(H52A,H52B,H52C), C54(H54A,
 H54B,H54C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Fe2 Fe 0.70537(2) 0.45102(3) 0.60721(2) 0.04138(11) Uani 1 1 d . . . . .
Fe1 Fe 0.22716(2) 0.44866(3) 0.66835(2) 0.05341(12) Uani 1 1 d . . . . .
Cl1 Cl 0.47325(6) -0.00501(6) 0.58407(3) 0.0733(2) Uani 1 1 d . . . . .
N9 N 0.70525(13) 0.6168(2) 0.64514(8) 0.0575(6) Uani 1 1 d . . . . .
N12 N 0.75818(12) 0.19962(16) 0.58137(6) 0.0419(4) Uani 1 1 d . . . . .
N6 N 0.70119(12) 0.28855(17) 0.56844(6) 0.0458(5) Uani 1 1 d . . . . .
O1 O 0.16567(14) 0.43517(17) 0.61220(7) 0.0719(6) Uani 1 1 d . . . . .
N15 N 0.64759(13) 0.70331(19) 0.63141(7) 0.0555(6) Uani 1 1 d . . . . .
N5 N 0.82656(12) 0.45369(15) 0.60702(7) 0.0435(5) Uani 1 1 d . . . . .
O3 O 0.15780(12) 0.57865(18) 0.68147(7) 0.0654(5) Uani 1 1 d . . . . .
N10 N 0.58316(13) 0.45333(17) 0.60565(7) 0.0526(5) Uani 1 1 d . . . . .
O5 O 0.4430(2) -0.1213(2) 0.59136(14) 0.1488(14) Uani 1 1 d . . . . .
N13 N 0.79068(13) 0.23673(17) 0.65549(6) 0.0466(5) Uani 1 1 d . . . . .
N7 N 0.73528(13) 0.32737(19) 0.65910(7) 0.0516(5) Uani 1 1 d . . . . .
N14 N 0.62710(12) 0.67091(18) 0.55713(7) 0.0511(5) Uani 1 1 d . . . . .
N8 N 0.67847(14) 0.57449(19) 0.55457(8) 0.0556(6) Uani 1 1 d . . . . .
O8 O 0.4179(3) 0.0808(3) 0.56720(15) 0.1795(19) Uani 1 1 d . . . . .
N16 N 0.54474(12) 0.56618(18) 0.59810(7) 0.0498(5) Uani 1 1 d . . . . .
N11 N 0.86386(11) 0.33898(16) 0.60910(6) 0.0400(4) Uani 1 1 d . . . . .
O4 O 0.28984(18) 0.3134(2) 0.65653(10) 0.1080(9) Uani 1 1 d . . . . .
O2 O 0.29580(15) 0.4686(2) 0.72114(8) 0.0822(7) Uani 1 1 d . . . . .
O6 O 0.5123(4) 0.0435(4) 0.62137(16) 0.214(3) Uani 1 1 d . . . . .
O7 O 0.5245(4) -0.0315(4) 0.5581(2) 0.247(3) Uani 1 1 d . . . . .
C40 C 0.82118(14) 0.22693(19) 0.61689(7) 0.0394(5) Uani 1 1 d . . . . .
H40 H 0.8584 0.1558 0.6201 0.047 Uiso 1 1 calc R . . . .
C27 C 0.95278(16) 0.4762(2) 0.60018(8) 0.0509(6) Uani 1 1 d . . . . .
H27 H 0.9997 0.5143 0.5966 0.061 Uiso 1 1 calc R . . . .
C31 C 0.65086(16) 0.2361(2) 0.53641(8) 0.0538(6) Uani 1 1 d . . . . .
C26 C 0.88126(16) 0.5374(2) 0.60168(8) 0.0499(6) Uani 1 1 d . . . . .
C1 C 0.17800(18) 0.5181(2) 0.58352(9) 0.0546(6) Uani 1 1 d . . . . .
C13 C 0.09263(16) 0.5444(2) 0.69367(8) 0.0509(6) Uani 1 1 d . . . . .
C49 C 0.46814(16) 0.5555(3) 0.60053(10) 0.0611(7) Uani 1 1 d . . . . .
H49 H 0.4308 0.6203 0.5968 0.073 Uiso 1 1 calc R . . . .
C33 C 0.74250(17) 0.0910(2) 0.55846(8) 0.0527(6) Uani 1 1 d . . . . .
C28 C 0.94053(14) 0.3506(2) 0.60498(8) 0.0446(5) Uani 1 1 d . . . . .
C50 C 0.58968(15) 0.6795(2) 0.59335(9) 0.0510(6) Uani 1 1 d . . . . .
H50 H 0.5528 0.7511 0.5889 0.061 Uiso 1 1 calc R . . . .
C42 C 0.6636(2) 0.6970(3) 0.49680(11) 0.0725(8) Uani 1 1 d . . . . .
H42 H 0.6693 0.7276 0.4705 0.087 Uiso 1 1 calc R . . . .
C43 C 0.61821(18) 0.7455(3) 0.52241(10) 0.0625(8) Uani 1 1 d . . . . .
H43 H 0.5865 0.8173 0.5172 0.075 Uiso 1 1 calc R . . . .
N17 N 0.9845(2) -0.0573(3) 0.62991(15) 0.1130(13) Uani 1 1 d . . . . .
C41 C 0.70023(19) 0.5912(3) 0.51783(10) 0.0678(8) Uani 1 1 d . . . . .
H41 H 0.7355 0.5390 0.5074 0.081 Uiso 1 1 calc R . . . .
C47 C 0.52774(19) 0.3731(3) 0.61176(10) 0.0651(8) Uani 1 1 d . . . . .
H47 H 0.5362 0.2871 0.6170 0.078 Uiso 1 1 calc R . . . .
C6 C 0.23868(17) 0.6070(3) 0.59196(9) 0.0546(6) Uani 1 1 d . . . . .
C18 C 0.07556(17) 0.4176(2) 0.70097(8) 0.0530(6) Uani 1 1 d . . . . .
C32 C 0.67506(18) 0.1128(3) 0.52980(9) 0.0614(7) Uani 1 1 d . . . . .
H32 H 0.6496 0.0562 0.5095 0.074 Uiso 1 1 calc R . . . .
C38 C 0.80677(18) 0.1615(2) 0.69025(9) 0.0586(7) Uani 1 1 d . . . . .
C29 C 0.99451(17) 0.2425(3) 0.60518(10) 0.0637(7) Uani 1 1 d . . . . .
H29A H 0.9992 0.1975 0.6314 0.096 Uiso 1 1 calc GR . . . .
H29B H 1.0457 0.2727 0.6021 0.096 Uiso 1 1 calc GR . . . .
H29C H 0.9738 0.1869 0.5821 0.096 Uiso 1 1 calc GR . . . .
C2 C 0.1297(2) 0.5201(3) 0.54343(10) 0.0710(8) Uani 1 1 d . . . . .
H2 H 0.0901 0.4596 0.5363 0.085 Uiso 1 1 calc R . . . .
C14 C 0.03714(19) 0.6355(3) 0.70090(10) 0.0657(8) Uani 1 1 d . . . . .
H14 H 0.0467 0.7209 0.6971 0.079 Uiso 1 1 calc R . . . .
C48 C 0.4551(2) 0.4330(3) 0.60936(11) 0.0723(9) Uani 1 1 d . . . . .
H48 H 0.4077 0.3967 0.6130 0.087 Uiso 1 1 calc R . . . .
C44 C 0.7440(2) 0.6610(3) 0.68178(11) 0.0763(9) Uani 1 1 d . . . . .
H44 H 0.7873 0.6212 0.6985 0.092 Uiso 1 1 calc R . . . .
C37 C 0.7619(2) 0.2063(3) 0.71711(10) 0.0752(9) Uani 1 1 d . . . . .
H37 H 0.7605 0.1749 0.7439 0.090 Uiso 1 1 calc R . . . .
C7 C 0.3737(2) 0.6164(3) 0.69116(10) 0.0687(8) Uani 1 1 d . . . . .
C36 C 0.71817(19) 0.3079(3) 0.69739(9) 0.0667(8) Uani 1 1 d . . . . .
C45 C 0.7115(2) 0.7747(3) 0.69219(12) 0.0866(11) Uani 1 1 d . . . . .
H45 H 0.7283 0.8238 0.7162 0.104 Uiso 1 1 calc R . . . .
C25 C 0.8639(2) 0.6766(2) 0.59796(11) 0.0720(9) Uani 1 1 d . . . . .
H25A H 0.8079 0.6900 0.5946 0.108 Uiso 1 1 calc GR . . . .
H25B H 0.8821 0.7099 0.5738 0.108 Uiso 1 1 calc GR . . . .
H25C H 0.8907 0.7189 0.6231 0.108 Uiso 1 1 calc GR . . . .
C46 C 0.6501(2) 0.7987(3) 0.65973(11) 0.0743(9) Uani 1 1 d . . . . .
H46 H 0.6160 0.8678 0.6574 0.089 Uiso 1 1 calc R . . . .
C24 C 0.2710(2) 0.1974(3) 0.66564(12) 0.0827(10) Uani 1 1 d . U . . .
C39 C 0.8626(2) 0.0523(3) 0.69358(10) 0.0756(9) Uani 1 1 d . . . . .
H39A H 0.8473 -0.0020 0.6695 0.113 Uiso 1 1 calc GR . . . .
H39B H 0.8610 0.0057 0.7190 0.113 Uiso 1 1 calc GR . . . .
H39C H 0.9154 0.0830 0.6944 0.113 Uiso 1 1 calc GR . . . .
C30 C 0.58041(19) 0.3045(3) 0.51256(11) 0.0817(10) Uani 1 1 d . . . . .
H30A H 0.5341 0.2793 0.5229 0.123 Uiso 1 1 calc GR . . . .
H30B H 0.5736 0.2843 0.4830 0.123 Uiso 1 1 calc GR . . . .
H30C H 0.5882 0.3940 0.5164 0.123 Uiso 1 1 calc GR . . . .
C12 C 0.3587(2) 0.5398(3) 0.72424(10) 0.0664(8) Uani 1 1 d . . . . .
C34 C 0.7928(2) -0.0238(3) 0.56690(12) 0.0895(12) Uani 1 1 d . . . . .
H34A H 0.7912 -0.0554 0.5947 0.134 Uiso 1 1 calc GR . . . .
H34B H 0.8464 -0.0028 0.5653 0.134 Uiso 1 1 calc GR . . . .
H34C H 0.7733 -0.0875 0.5462 0.134 Uiso 1 1 calc GR . . . .
C51 C 1.0268(2) -0.1143(3) 0.61530(15) 0.0908(11) Uani 1 1 d . . . . .
C35 C 0.6580(2) 0.3860(4) 0.71332(12) 0.0931(11) Uani 1 1 d . . . . .
H35A H 0.6822 0.4267 0.7393 0.140 Uiso 1 1 calc GR . . . .
H35B H 0.6156 0.3327 0.7183 0.140 Uiso 1 1 calc GR . . . .
H35C H 0.6373 0.4491 0.6927 0.140 Uiso 1 1 calc GR . . . .
C11 C 0.4152(3) 0.5454(3) 0.76251(12) 0.0899(11) Uani 1 1 d . . . . .
H11 H 0.4072 0.4980 0.7856 0.108 Uiso 1 1 calc R . . . .
C15 C -0.0309(2) 0.5986(4) 0.71353(11) 0.0840(11) Uani 1 1 d . . . . .
H15 H -0.0669 0.6600 0.7182 0.101 Uiso 1 1 calc R . . . .
C10 C 0.4809(3) 0.6189(4) 0.76607(15) 0.1048(13) Uani 1 1 d . . . . .
H10 H 0.5179 0.6192 0.7913 0.126 Uiso 1 1 calc R . . . .
C19 C 0.2048(3) 0.1705(4) 0.68256(11) 0.0880(10) Uani 1 1 d . U . . .
N3 N 0.1432(5) 0.3442(7) 0.69087(18) 0.0532(17) Uani 0.580(14) 1 d . . P A 3
C5 C 0.2488(2) 0.6969(3) 0.56190(14) 0.0835(11) Uani 1 1 d . . . . .
H5 H 0.2896 0.7558 0.5679 0.100 Uiso 1 1 calc R . . . .
C23 C 0.3156(2) 0.0922(4) 0.65692(14) 0.0970(13) Uani 1 1 d . . . . .
H23 H 0.3613 0.1059 0.6462 0.116 Uiso 1 1 calc R . . . .
C52 C 1.0792(3) -0.1922(4) 0.59706(19) 0.1343(19) Uani 1 1 d . . . . .
H52A H 1.0846 -0.2731 0.6109 0.201 Uiso 1 1 calc GR . . . .
H52B H 1.1302 -0.1523 0.6006 0.201 Uiso 1 1 calc GR . . . .
H52C H 1.0581 -0.2035 0.5675 0.201 Uiso 1 1 calc GR . . . .
C16 C -0.0475(2) 0.4736(5) 0.71945(12) 0.0948(12) Uani 1 1 d . . . . .
H16 H -0.0947 0.4507 0.7274 0.114 Uiso 1 1 calc R . . . .
C22 C 0.2941(3) -0.0290(4) 0.66373(16) 0.1056(15) Uani 1 1 d . . . . .
H22 H 0.3245 -0.0960 0.6571 0.127 Uiso 1 1 calc R . . . .
C17 C 0.0057(2) 0.3838(3) 0.71366(10) 0.0764(9) Uani 1 1 d . . . . .
H17 H -0.0046 0.2991 0.7182 0.092 Uiso 1 1 calc R . . . .
C8 C 0.4399(3) 0.6924(4) 0.69647(15) 0.0951(12) Uani 1 1 d . . . . .
H8 H 0.4479 0.7444 0.6744 0.114 Uiso 1 1 calc R . . . .
C3 C 0.1398(3) 0.6097(4) 0.51453(11) 0.0912(12) Uani 1 1 d . . . . .
H3 H 0.1062 0.6105 0.4882 0.109 Uiso 1 1 calc R . . . .
C9 C 0.4933(3) 0.6927(4) 0.73300(18) 0.1094(14) Uani 1 1 d . . . . .
H9 H 0.5385 0.7427 0.7358 0.131 Uiso 1 1 calc R . . . .
C4 C 0.1983(3) 0.6979(4) 0.52347(14) 0.1000(14) Uani 1 1 d . . . . .
H4 H 0.2039 0.7589 0.5035 0.120 Uiso 1 1 calc R . . . .
C21 C 0.2289(4) -0.0525(5) 0.68010(17) 0.1238(19) Uani 1 1 d . . . . .
H21 H 0.2151 -0.1355 0.6848 0.149 Uiso 1 1 calc R . . . .
N4 N 0.1394(4) 0.2270(7) 0.69568(15) 0.069(2) Uani 0.580(14) 1 d . . P A 3
C20 C 0.1830(3) 0.0454(5) 0.68986(14) 0.1097(13) Uani 1 1 d . U . . .
H20 H 0.1382 0.0291 0.7011 0.132 Uiso 1 1 calc R . . . .
C53 C 0.1230(5) 0.1532(7) 0.5267(2) 0.149(2) Uani 1 1 d . . . . .
C54 C 0.1826(4) 0.1368(6) 0.5627(2) 0.147(2) Uani 1 1 d . . . . .
H54A H 0.2237 0.0839 0.5559 0.220 Uiso 1 1 calc GR . . . .
H54B H 0.1606 0.0977 0.5847 0.220 Uiso 1 1 calc GR . . . .
H54C H 0.2045 0.2177 0.5723 0.220 Uiso 1 1 calc GR . . . .
N18 N 0.0760(5) 0.1681(10) 0.4985(2) 0.241(4) Uani 1 1 d . . . . .
N2' N 0.3014(4) 0.6400(6) 0.6230(3) 0.048(2) Uani 0.445(13) 1 d . . P A 2
N2 N 0.3391(4) 0.6484(4) 0.6501(2) 0.051(2) Uani 0.555(13) 1 d . . P A 1
N1 N 0.2785(5) 0.5803(6) 0.6366(3) 0.0469(16) Uani 0.555(13) 1 d . . P A 1
N1' N 0.3020(5) 0.5764(7) 0.6565(3) 0.044(2) Uani 0.445(13) 1 d . . P A 2
N4' N 0.1088(5) 0.3016(9) 0.69953(19) 0.049(3) Uani 0.420(14) 1 d . . P A 4
N3' N 0.1743(5) 0.3054(7) 0.6858(2) 0.042(2) Uani 0.420(14) 1 d . . P A 4


_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
Fe2 N9 2.136(2) . ?
Fe2 N6 2.116(2) . ?
Fe2 N5 2.087(2) . ?
Fe2 N10 2.094(2) . ?
Fe2 N7 2.106(2) . ?
Fe2 N8 2.119(2) . ?
Fe1 O1 1.916(2) . ?
Fe1 O3 1.920(2) . ?
Fe1 O4 1.874(3) . ?
Fe1 O2 1.885(2) . ?
Fe1 N3 2.059(8) . ?
Fe1 N1 2.028(7) . ?
Fe1 N1' 1.954(8) . ?
Fe1 N3' 1.907(8) . ?
Cl1 O5 1.373(3) . ?
Cl1 O8 1.350(3) . ?
Cl1 O6 1.358(4) . ?
Cl1 O7 1.359(4) . ?
N9 N15 1.359(3) . ?
N9 C44 1.323(4) . ?
N12 N6 1.364(3) . ?
N12 C40 1.444(3) . ?
N12 C33 1.364(3) . ?
N6 C31 1.332(3) . ?
O1 C1 1.320(3) . ?
N15 C50 1.444(3) . ?
N15 C46 1.355(3) . ?
N5 N11 1.367(2) . ?
N5 C26 1.327(3) . ?
O3 C13 1.310(3) . ?
N10 N16 1.362(3) . ?
N10 C47 1.320(3) . ?
N13 N7 1.372(3) . ?
N13 C40 1.445(3) . ?
N13 C38 1.358(3) . ?
N7 C36 1.340(4) . ?
N14 N8 1.362(3) . ?
N14 C50 1.442(4) . ?
N14 C43 1.353(3) . ?
N8 C41 1.321(4) . ?
N16 C49 1.341(3) . ?
N16 C50 1.449(3) . ?
N11 C40 1.441(3) . ?
N11 C28 1.357(3) . ?
O4 C24 1.316(5) . ?
O2 C12 1.306(4) . ?
C40 H40 0.9800 . ?
C27 H27 0.9300 . ?
C27 C26 1.400(4) . ?
C27 C28 1.358(3) . ?
C31 C32 1.397(4) . ?
C31 C30 1.490(4) . ?
C26 C25 1.500(3) . ?
C1 C6 1.392(4) . ?
C1 C2 1.394(4) . ?
C13 C18 1.402(4) . ?
C13 C14 1.407(4) . ?
C49 H49 0.9300 . ?
C49 C48 1.354(4) . ?
C33 C32 1.355(4) . ?
C33 C34 1.484(4) . ?
C28 C29 1.471(3) . ?
C50 H50 0.9800 . ?
C42 H42 0.9300 . ?
C42 C43 1.344(5) . ?
C42 C41 1.393(4) . ?
C43 H43 0.9300 . ?
N17 C51 1.118(5) . ?
C41 H41 0.9300 . ?
C47 H47 0.9300 . ?
C47 C48 1.389(4) . ?
C6 C5 1.391(4) . ?
C6 N2' 1.367(10) . ?
C6 N1 1.496(9) . ?
C18 N3 1.487(9) . ?
C18 C17 1.390(5) . ?
C18 N4' 1.357(11) . ?
C32 H32 0.9300 . ?
C38 C37 1.353(5) . ?
C38 C39 1.491(4) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C2 H2 0.9300 . ?
C2 C3 1.363(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.369(5) . ?
C48 H48 0.9300 . ?
C44 H44 0.9300 . ?
C44 C45 1.394(5) . ?
C37 H37 0.9300 . ?
C37 C36 1.391(4) . ?
C7 C12 1.402(5) . ?
C7 C8 1.377(6) . ?
C7 N2 1.383(8) . ?
C7 N1' 1.553(9) . ?
C36 C35 1.492(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.358(5) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C46 H46 0.9300 . ?
C24 C19 1.385(6) . ?
C24 C23 1.411(5) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C12 C11 1.415(5) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C51 C52 1.430(6) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C11 H11 0.9300 . ?
C11 C10 1.357(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.373(6) . ?
C10 H10 0.9300 . ?
C10 C9 1.371(6) . ?
C19 N4 1.410(9) . ?
C19 C20 1.407(6) . ?
C19 N3' 1.530(9) . ?
N3 N4 1.251(13) . ?
C5 H5 0.9300 . ?
C5 C4 1.368(6) . ?
C23 H23 0.9300 . ?
C23 C22 1.362(6) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C16 H16 0.9300 . ?
C16 C17 1.356(5) . ?
C22 H22 0.9300 . ?
C22 C21 1.352(7) . ?
C17 H17 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.345(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.360(6) . ?
C9 H9 0.9300 . ?
C4 H4 0.9300 . ?
C21 H21 0.9300 . ?
C21 C20 1.375(7) . ?
C20 H20 0.9300 . ?
C53 C54 1.402(9) . ?
C53 N18 1.106(8) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
N2' N1' 1.271(15) . ?
N2 N1 1.272(13) . ?
N4' N3' 1.289(16) . ?

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
N6 Fe2 N9 177.87(8) . . ?
N6 Fe2 N8 92.85(8) . . ?
N5 Fe2 N9 95.91(8) . . ?
N5 Fe2 N6 85.89(7) . . ?
N5 Fe2 N10 177.91(8) . . ?
N5 Fe2 N7 85.46(8) . . ?
N5 Fe2 N8 92.98(8) . . ?
N10 Fe2 N9 83.76(8) . . ?
N10 Fe2 N6 94.40(8) . . ?
N10 Fe2 N7 96.63(9) . . ?
N10 Fe2 N8 84.94(9) . . ?
N7 Fe2 N9 94.68(9) . . ?
N7 Fe2 N6 86.58(8) . . ?
N7 Fe2 N8 178.37(9) . . ?
N8 Fe2 N9 85.93(9) . . ?
O1 Fe1 O3 90.50(9) . . ?
O1 Fe1 N3 89.81(16) . . ?
O1 Fe1 N1 77.9(3) . . ?
O1 Fe1 N1' 97.5(3) . . ?
O3 Fe1 N3 78.3(2) . . ?
O3 Fe1 N1 88.33(17) . . ?
O3 Fe1 N1' 90.6(2) . . ?
O4 Fe1 O1 89.14(12) . . ?
O4 Fe1 O3 175.97(12) . . ?
O4 Fe1 O2 89.12(12) . . ?
O4 Fe1 N3 97.7(3) . . ?
O4 Fe1 N1 95.52(19) . . ?
O4 Fe1 N1' 93.4(2) . . ?
O4 Fe1 N3' 77.3(3) . . ?
O2 Fe1 O1 174.29(11) . . ?
O2 Fe1 O3 91.62(10) . . ?
O2 Fe1 N3 95.81(17) . . ?
O2 Fe1 N1 96.9(3) . . ?
O2 Fe1 N1' 77.1(3) . . ?
O2 Fe1 N3' 94.2(2) . . ?
N3' Fe1 O1 90.7(2) . . ?
N3' Fe1 O3 98.7(3) . . ?
O8 Cl1 O5 114.2(3) . . ?
O8 Cl1 O6 107.0(3) . . ?
O8 Cl1 O7 112.4(4) . . ?
O6 Cl1 O5 109.0(3) . . ?
O6 Cl1 O7 110.8(5) . . ?
O7 Cl1 O5 103.6(2) . . ?
N15 N9 Fe2 116.58(16) . . ?
C44 N9 Fe2 138.1(2) . . ?
C44 N9 N15 105.2(2) . . ?
N6 N12 C40 119.26(17) . . ?
C33 N12 N6 111.1(2) . . ?
C33 N12 C40 129.52(19) . . ?
N12 N6 Fe2 116.03(14) . . ?
C31 N6 Fe2 137.50(17) . . ?
C31 N6 N12 105.68(19) . . ?
C1 O1 Fe1 118.53(19) . . ?
N9 N15 C50 119.92(19) . . ?
C46 N15 N9 110.9(2) . . ?
C46 N15 C50 128.9(2) . . ?
N11 N5 Fe2 116.61(13) . . ?
C26 N5 Fe2 138.05(16) . . ?
C26 N5 N11 105.03(19) . . ?
C13 O3 Fe1 118.29(16) . . ?
N16 N10 Fe2 117.69(15) . . ?
C47 N10 Fe2 137.79(19) . . ?
C47 N10 N16 104.4(2) . . ?
N7 N13 C40 119.86(17) . . ?
C38 N13 N7 111.9(2) . . ?
C38 N13 C40 128.2(2) . . ?
N13 N7 Fe2 115.61(15) . . ?
C36 N7 Fe2 139.8(2) . . ?
C36 N7 N13 104.6(2) . . ?
N8 N14 C50 119.6(2) . . ?
C43 N14 N8 110.8(2) . . ?
C43 N14 C50 129.6(2) . . ?
N14 N8 Fe2 117.07(17) . . ?
C41 N8 Fe2 138.1(2) . . ?
C41 N8 N14 104.8(2) . . ?
N10 N16 C50 119.4(2) . . ?
C49 N16 N10 111.4(2) . . ?
C49 N16 C50 128.8(2) . . ?
N5 N11 C40 119.12(18) . . ?
C28 N11 N5 111.80(17) . . ?
C28 N11 C40 129.01(18) . . ?
C24 O4 Fe1 119.3(3) . . ?
C12 O2 Fe1 119.9(2) . . ?
N12 C40 N13 110.7(2) . . ?
N12 C40 H40 107.7 . . ?
N13 C40 H40 107.7 . . ?
N11 C40 N12 110.82(17) . . ?
N11 C40 N13 111.97(17) . . ?
N11 C40 H40 107.7 . . ?
C26 C27 H27 126.5 . . ?
C28 C27 H27 126.5 . . ?
C28 C27 C26 106.9(2) . . ?
N6 C31 C32 109.8(2) . . ?
N6 C31 C30 122.6(2) . . ?
C32 C31 C30 127.6(3) . . ?
N5 C26 C27 110.3(2) . . ?
N5 C26 C25 121.9(3) . . ?
C27 C26 C25 127.8(2) . . ?
O1 C1 C6 121.9(3) . . ?
O1 C1 C2 120.7(3) . . ?
C6 C1 C2 117.4(3) . . ?
O3 C13 C18 122.3(2) . . ?
O3 C13 C14 120.6(2) . . ?
C18 C13 C14 117.1(3) . . ?
N16 C49 H49 126.4 . . ?
N16 C49 C48 107.3(3) . . ?
C48 C49 H49 126.4 . . ?
N12 C33 C34 122.8(2) . . ?
C32 C33 N12 106.2(2) . . ?
C32 C33 C34 131.0(2) . . ?
N11 C28 C27 106.0(2) . . ?
N11 C28 C29 123.7(2) . . ?
C27 C28 C29 130.4(2) . . ?
N15 C50 N16 110.4(2) . . ?
N15 C50 H50 108.0 . . ?
N14 C50 N15 110.8(2) . . ?
N14 C50 N16 111.4(2) . . ?
N14 C50 H50 108.0 . . ?
N16 C50 H50 108.0 . . ?
C43 C42 H42 127.2 . . ?
C43 C42 C41 105.6(3) . . ?
C41 C42 H42 127.2 . . ?
N14 C43 H43 126.3 . . ?
C42 C43 N14 107.5(3) . . ?
C42 C43 H43 126.3 . . ?
N8 C41 C42 111.3(3) . . ?
N8 C41 H41 124.4 . . ?
C42 C41 H41 124.4 . . ?
N10 C47 H47 124.2 . . ?
N10 C47 C48 111.5(3) . . ?
C48 C47 H47 124.2 . . ?
C1 C6 N1 104.3(4) . . ?
C5 C6 C1 121.0(3) . . ?
C5 C6 N1 134.6(4) . . ?
N2' C6 C1 140.4(4) . . ?
N2' C6 C5 98.5(4) . . ?
C13 C18 N3 105.3(4) . . ?
C17 C18 C13 121.1(3) . . ?
C17 C18 N3 133.6(4) . . ?
N4' C18 C13 138.9(4) . . ?
N4' C18 C17 100.0(4) . . ?
C31 C32 H32 126.4 . . ?
C33 C32 C31 107.2(2) . . ?
C33 C32 H32 126.4 . . ?
N13 C38 C39 122.5(3) . . ?
C37 C38 N13 105.8(3) . . ?
C37 C38 C39 131.7(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.8(3) . . ?
C3 C2 H2 119.6 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.1(3) . . ?
C15 C14 H14 119.9 . . ?
C49 C48 C47 105.3(3) . . ?
C49 C48 H48 127.3 . . ?
C47 C48 H48 127.3 . . ?
N9 C44 H44 124.3 . . ?
N9 C44 C45 111.3(3) . . ?
C45 C44 H44 124.3 . . ?
C38 C37 H37 126.2 . . ?
C38 C37 C36 107.7(3) . . ?
C36 C37 H37 126.2 . . ?
C12 C7 N1' 98.7(4) . . ?
C8 C7 C12 120.9(3) . . ?
C8 C7 N2 99.7(4) . . ?
C8 C7 N1' 140.4(5) . . ?
N2 C7 C12 139.4(4) . . ?
N7 C36 C37 110.1(3) . . ?
N7 C36 C35 121.6(3) . . ?
C37 C36 C35 128.3(3) . . ?
C44 C45 H45 127.3 . . ?
C46 C45 C44 105.3(3) . . ?
C46 C45 H45 127.3 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N15 C46 C45 107.3(3) . . ?
N15 C46 H46 126.3 . . ?
C45 C46 H46 126.3 . . ?
O4 C24 C19 122.4(3) . . ?
O4 C24 C23 121.5(4) . . ?
C19 C24 C23 116.0(4) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O2 C12 C7 123.2(3) . . ?
O2 C12 C11 120.6(3) . . ?
C7 C12 C11 116.2(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N17 C51 C52 177.4(5) . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C12 C11 H11 119.4 . . ?
C10 C11 C12 121.1(4) . . ?
C10 C11 H11 119.4 . . ?
C14 C15 H15 119.0 . . ?
C14 C15 C16 121.9(3) . . ?
C16 C15 H15 119.0 . . ?
C11 C10 H10 119.6 . . ?
C11 C10 C9 120.9(4) . . ?
C9 C10 H10 119.6 . . ?
C24 C19 N4 142.9(5) . . ?
C24 C19 C20 121.7(4) . . ?
C24 C19 N3' 98.9(5) . . ?
C20 C19 N4 95.4(5) . . ?
C20 C19 N3' 139.3(5) . . ?
C18 N3 Fe1 115.5(4) . . ?
N4 N3 Fe1 129.2(8) . . ?
N4 N3 C18 115.2(8) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 C6 119.5(4) . . ?
C4 C5 H5 120.2 . . ?
C24 C23 H23 118.9 . . ?
C22 C23 C24 122.2(4) . . ?
C22 C23 H23 118.9 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C15 C16 H16 120.3 . . ?
C17 C16 C15 119.3(3) . . ?
C17 C16 H16 120.3 . . ?
C23 C22 H22 119.7 . . ?
C21 C22 C23 120.5(4) . . ?
C21 C22 H22 119.7 . . ?
C18 C17 H17 119.8 . . ?
C16 C17 C18 120.4(3) . . ?
C16 C17 H17 119.8 . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.2(4) . . ?
C9 C8 H8 119.4 . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.3(4) . . ?
C4 C3 H3 119.4 . . ?
C10 C9 H9 120.2 . . ?
C8 C9 C10 119.7(4) . . ?
C8 C9 H9 120.2 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 120.0(3) . . ?
C3 C4 H4 120.0 . . ?
C22 C21 H21 119.7 . . ?
C22 C21 C20 120.6(5) . . ?
C20 C21 H21 119.7 . . ?
N3 N4 C19 108.5(8) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 C19 119.0(5) . . ?
C21 C20 H20 120.5 . . ?
N18 C53 C54 178.9(9) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N1' N2' C6 111.2(8) . . ?
N1 N2 C7 111.1(6) . . ?
C6 N1 Fe1 116.8(5) . . ?
N2 N1 Fe1 128.6(8) . . ?
N2 N1 C6 114.5(7) . . ?
C7 N1' Fe1 120.7(6) . . ?
N2' N1' Fe1 129.4(9) . . ?
N2' N1' C7 109.9(7) . . ?
N3' N4' C18 112.7(8) . . ?
C19 N3' Fe1 122.0(6) . . ?
N4' N3' Fe1 128.7(9) . . ?
N4' N3' C19 109.2(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.566
_oxdiff_exptl_absorpt_empirical_full_min 0.492
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_370k
_database_code_depnum_ccdc_archive 'CCDC 1922394'
loop_
_audit_author_name
_audit_author_address
'Wasinee Phonsri'
;Monash University
Australia
;
_audit_update_record             
;
2019-06-12 deposited with the CCDC.	2019-10-28 downloaded from the CCDC.
;
_audit_creation_date             2019-06-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        '[Fe(3,5 Me2TPM)(TPM)][Fe(azp)2]ClO4 MeCN'
_chemical_formula_moiety         'C26 H32 Fe N12, C24 H16 Fe N4 O4, Cl O4, C2 N'
_chemical_formula_sum            'C52 H48 Cl Fe2 N17 O8'
_chemical_formula_weight         1186.22
_chemical_melting_point          ?
_chemical_oxdiff_formula         C54H54ClFe2N18O8
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   17.2993(8)
_cell_length_b                   10.5858(4)
_cell_length_c                   32.3862(14)
_cell_angle_alpha                90
_cell_angle_beta                 101.594(4)
_cell_angle_gamma                90
_cell_volume                     5809.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12566
_cell_measurement_temperature    370.0(2)
_cell_measurement_theta_max      75.0490
_cell_measurement_theta_min      4.1710
_shelx_estimated_absorpt_T_max   0.564
_shelx_estimated_absorpt_T_min   0.253
_exptl_absorpt_coefficient_mu    4.979
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29224
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.49a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            40838
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.403
_diffrn_reflns_theta_min         4.183
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      370.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     53.00  78.00   0.50    4.00    --   47.57  53.00 -78.00   50
  2  ω     96.00 178.00   0.50   14.57    --  106.49  53.00 -78.00  164
  3  ω    118.00 171.00   0.50   14.57    --  106.49  45.00-150.00  106
  4  ω     85.00 123.00   0.50   14.57    --  106.49 -61.00-150.00   76
  5  ω     43.00  76.00   0.50   14.57    --  106.49 -45.00   0.00   66
  6  ω     46.00  72.00   0.50   14.57    --  106.49 -45.00 -30.00   52
  7  ω     42.00  76.00   0.50   14.57    --  106.49 -45.00 -90.00   68
  8  ω     45.00  72.00   0.50   14.57    --  106.49 -45.00 -60.00   54
  9  ω     32.00  66.00   0.50   14.57    --  106.49 -30.00   0.00   68
 10  ω     34.00  65.00   0.50   14.57    --  106.49 -30.00 -60.00   62
 11  ω     41.00  66.00   0.50   14.57    --  106.49 -30.00 -90.00   50
 12  ω     36.00  64.00   0.50   14.57    --  106.49 -45.00-150.00   56
 13  ω     40.00  65.00   0.50   14.57    --  106.49 -61.00-150.00   50
 14  ω     34.00  66.00   0.50   14.57    --  106.49 -30.00 -30.00   64
 15  ω     34.00  59.00   0.50   14.57    --  106.49 -30.00  90.00   50
 16  ω     43.00  87.00   0.50   14.57    --  106.49 -53.00 137.00   88
 17  ω     79.00 104.00   0.50   14.57    --  106.49 -94.00  90.00   50
 18  ω     32.00  66.00   0.50   14.57    --  106.49 -30.00 150.00   68
 19  ω     32.00  64.00   0.50   14.57    --  106.49 -30.00 120.00   64
 20  ω     -9.00  20.00   0.50    4.00    --   47.57 -53.00 137.00   58
 21  ω    -61.00  19.00   0.50    4.00    --  -47.57  53.00 -78.00  160
 22  ω     -1.00  24.00   0.50    4.00    --  -47.57  37.00 -60.00   50
 23  ω    -74.00 -42.00   0.50   14.57    --  -86.25  53.00 -78.00   64
 24  ω   -117.00 -35.00   0.50    4.00    --  -47.57 -53.00 137.00  164
 25  ω   -113.00 -73.00   0.50    4.00    --  -47.57-125.00  60.00   80
 26  ω   -140.00-115.00   0.50   14.57    --  -86.25 -53.00 137.00   50
 27  ω   -118.00 -81.00   0.50    4.00    --  -47.57-125.00 -60.00   74
 28  ω   -128.00 -78.00   0.50   14.57    --  -86.25-125.00 -90.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0543933000
_diffrn_orient_matrix_UB_12      -0.0812909000
_diffrn_orient_matrix_UB_13      -0.0214529000
_diffrn_orient_matrix_UB_21      0.0442064000
_diffrn_orient_matrix_UB_22      -0.0456811000
_diffrn_orient_matrix_UB_23      0.0435231000
_diffrn_orient_matrix_UB_31      -0.0577986000
_diffrn_orient_matrix_UB_32      -0.1117968000
_diffrn_orient_matrix_UB_33      -0.0022486000
_diffrn_oxdiff_digest_frames     
;
01c55cd1fc4c0730bc9d2373f62aff9b6f0002761ef
;
_diffrn_oxdiff_digest_hkl        
;
01cddfb4654ed55470c31d4d0b243f245776d4
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7877
_reflns_number_total             11855
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.

Hydrogen atoms on acetronitril solvents are not modelled as the solvents are disordered.

;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.49a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.49a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.49a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     802
_refine_ls_number_reflns         11855
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.0815
_refine_ls_restrained_S_all      1.038
_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)+(0.1804P)²+0.3454P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2436
_refine_ls_wR_factor_ref         0.2681
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C51-N17 = C53-N18
 1.1 with sigma of 0.01
 C51-C52 = C53-C54
 1.5 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
Uanis(O4) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Others
 Sof(N2')=Sof(N1')=1-FVAR(1)
 Sof(N2)=Sof(N1)=FVAR(1)
 Sof(N4')=Sof(N3')=1-FVAR(2)
 Sof(N3)=Sof(N4)=FVAR(2)
 Sof(O4)=1-FVAR(3)
 Sof(O4')=FVAR(3)
 Fixed Sof: N17(0.5) C51(0.5) C52(0.5) C53(0.5) C54(0.5) N18(0.5)
5.a Ternary CH refined with riding coordinates:
 C40(H40), C50(H50)
5.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C49(H49), C42(H42), C43(H43), C41(H41), C47(H47), C32(H32), C2(H2),
 C14(H14), C48(H48), C44(H44), C37(H37), C45(H45), C46(H46), C11(H11), C15(H15),
  C10(H10), C5(H5), C23(H23), C16(H16), C22(H22), C17(H17), C8(H8), C3(H3),
 C9(H9), C4(H4), C21(H21), C20(H20)
5.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C25(H25A,H25B,H25C), C39(H39A,H39B,H39C), C30(H30A,H30B,
 H30C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Fe2 Fe 0.70945(4) 0.45330(6) 0.60768(2) 0.0657(2) Uani 1 1 d . . . . .
Fe1 Fe 0.22854(4) 0.44285(6) 0.67106(2) 0.0748(2) Uani 1 1 d . . . . .
Cl1 Cl 0.47274(10) -0.00084(12) 0.58521(4) 0.0980(4) Uani 1 1 d . . . . .
N9 N 0.7086(2) 0.6224(4) 0.64643(13) 0.0821(10) Uani 1 1 d . . . . .
N12 N 0.76051(19) 0.1990(3) 0.58059(10) 0.0661(8) Uani 1 1 d . . . . .
N6 N 0.70439(19) 0.2887(3) 0.56748(11) 0.0699(8) Uani 1 1 d . . . . .
O1 O 0.1703(3) 0.4284(4) 0.61295(12) 0.1051(12) Uani 1 1 d . . . . .
N15 N 0.6503(2) 0.7057(3) 0.63344(13) 0.0782(9) Uani 1 1 d . . . . .
N5 N 0.8325(2) 0.4526(3) 0.60654(12) 0.0707(8) Uani 1 1 d . . . . .
O3 O 0.1575(2) 0.5723(3) 0.68399(12) 0.0913(9) Uani 1 1 d . . . . .
N10 N 0.5847(2) 0.4566(3) 0.60633(14) 0.0793(10) Uani 1 1 d . . . . .
O5 O 0.4479(4) -0.1203(5) 0.5911(3) 0.211(4) Uani 1 1 d . . . . .
N13 N 0.7962(2) 0.2346(3) 0.65451(10) 0.0686(8) Uani 1 1 d . . . . .
N7 N 0.7411(2) 0.3240(4) 0.65953(11) 0.0741(9) Uani 1 1 d . . . . .
N14 N 0.6275(2) 0.6774(3) 0.55899(12) 0.0751(9) Uani 1 1 d . . . . .
N8 N 0.6796(2) 0.5835(4) 0.55534(13) 0.0811(10) Uani 1 1 d . . . . .
O8 O 0.4200(7) 0.0869(9) 0.5740(4) 0.293(6) Uani 1 1 d . . . . .
N16 N 0.5471(2) 0.5695(3) 0.59953(13) 0.0750(9) Uani 1 1 d . . . . .
N11 N 0.86724(18) 0.3370(3) 0.60800(10) 0.0663(8) Uani 1 1 d . . . . .
O4 O 0.2772(11) 0.270(3) 0.6735(14) 0.118(6) Uani 0.41(11) 1 d . U P A 6
O2 O 0.3043(3) 0.4748(4) 0.72203(13) 0.1094(12) Uani 1 1 d . . . . .
O6 O 0.5134(10) 0.0371(11) 0.6204(4) 0.329(9) Uani 1 1 d . . . . .
O7 O 0.5119(12) -0.0138(14) 0.5567(6) 0.410(13) Uani 1 1 d . . . . .
C40 C 0.8236(2) 0.2263(4) 0.61578(12) 0.0656(9) Uani 1 1 d . . . . .
H40 H 0.8603 0.1549 0.6185 0.079 Uiso 1 1 calc R . . . .
C27 C 0.9581(3) 0.4712(5) 0.59973(15) 0.0795(11) Uani 1 1 d . . . . .
H27 H 1.0053 0.5076 0.5963 0.095 Uiso 1 1 calc R . . . .
C31 C 0.6529(3) 0.2360(5) 0.53614(14) 0.0779(11) Uani 1 1 d . . . . .
C26 C 0.8882(3) 0.5344(4) 0.60182(15) 0.0747(11) Uani 1 1 d . . . . .
C1 C 0.1834(3) 0.5117(6) 0.58510(15) 0.0857(13) Uani 1 1 d . . . . .
C13 C 0.0920(3) 0.5404(4) 0.69516(14) 0.0749(11) Uani 1 1 d . . . . .
C49 C 0.4716(3) 0.5595(5) 0.60162(18) 0.0872(13) Uani 1 1 d . . . . .
H49 H 0.4349 0.6247 0.5986 0.105 Uiso 1 1 calc R . . . .
C33 C 0.7442(3) 0.0911(4) 0.55851(15) 0.0810(12) Uani 1 1 d . . . . .
C28 C 0.9438(2) 0.3464(4) 0.60363(12) 0.0708(10) Uani 1 1 d . . . . .
C50 C 0.5917(2) 0.6816(4) 0.59501(15) 0.0751(11) Uani 1 1 d . . . . .
H50 H 0.5547 0.7528 0.5911 0.090 Uiso 1 1 calc R . . . .
C42 C 0.6600(4) 0.7095(6) 0.49802(19) 0.0986(16) Uani 1 1 d . . . . .
H42 H 0.6640 0.7423 0.4719 0.118 Uiso 1 1 calc R . . . .
C43 C 0.6157(3) 0.7533(5) 0.52457(18) 0.0876(13) Uani 1 1 d . . . . .
H43 H 0.5828 0.8235 0.5201 0.105 Uiso 1 1 calc R . . . .
N17 N 0.9877(8) -0.0603(10) 0.6273(5) 0.147(5) Uani 0.5 1 d D . P . .
C41 C 0.6994(3) 0.6019(6) 0.51864(17) 0.0905(13) Uani 1 1 d . . . . .
H41 H 0.7344 0.5514 0.5077 0.109 Uiso 1 1 calc R . . . .
C47 C 0.5296(3) 0.3759(5) 0.61186(18) 0.0919(14) Uani 1 1 d . . . . .
H47 H 0.5374 0.2899 0.6170 0.110 Uiso 1 1 calc R . . . .
C6 C 0.2423(3) 0.6035(6) 0.59438(16) 0.0863(13) Uani 1 1 d . . . . .
C18 C 0.0743(3) 0.4121(5) 0.70176(13) 0.0745(10) Uani 1 1 d . . . . .
C32 C 0.6759(3) 0.1129(5) 0.52963(17) 0.0883(13) Uani 1 1 d . . . . .
H32 H 0.6499 0.0564 0.5096 0.106 Uiso 1 1 calc R . . . .
C38 C 0.8118(3) 0.1541(5) 0.68831(14) 0.0809(12) Uani 1 1 d . . . . .
C29 C 0.9956(3) 0.2357(6) 0.6031(2) 0.0967(15) Uani 1 1 d . . . . .
H29A H 0.9977 0.1871 0.6283 0.145 Uiso 1 1 calc GR . . . .
H29B H 1.0477 0.2638 0.6016 0.145 Uiso 1 1 calc GR . . . .
H29C H 0.9750 0.1843 0.5789 0.145 Uiso 1 1 calc GR . . . .
C2 C 0.1354(4) 0.5119(8) 0.54456(17) 0.113(2) Uani 1 1 d . . . . .
H2 H 0.0967 0.4503 0.5373 0.136 Uiso 1 1 calc R . . . .
C14 C 0.0368(3) 0.6277(5) 0.70234(17) 0.0892(13) Uani 1 1 d . . . . .
H14 H 0.0462 0.7131 0.6988 0.107 Uiso 1 1 calc R . . . .
C48 C 0.4583(3) 0.4385(6) 0.6089(2) 0.1022(17) Uani 1 1 d . . . . .
H48 H 0.4104 0.4028 0.6115 0.123 Uiso 1 1 calc R . . . .
C44 C 0.7446(3) 0.6643(6) 0.68352(18) 0.0972(15) Uani 1 1 d . . . . .
H44 H 0.7873 0.6235 0.7003 0.117 Uiso 1 1 calc R . . . .
C37 C 0.7679(3) 0.1990(6) 0.71573(16) 0.0983(16) Uani 1 1 d . . . . .
H37 H 0.7675 0.1668 0.7424 0.118 Uiso 1 1 calc R . . . .
C7 C 0.3794(3) 0.6225(6) 0.69243(16) 0.0915(14) Uani 1 1 d . . . . .
C36 C 0.7242(3) 0.3002(5) 0.69709(15) 0.0861(13) Uani 1 1 d . . . . .
C45 C 0.7126(4) 0.7750(6) 0.6949(2) 0.114(2) Uani 1 1 d . . . . .
H45 H 0.7289 0.8221 0.7194 0.137 Uiso 1 1 calc R . . . .
C25 C 0.8737(4) 0.6721(5) 0.5988(2) 0.1100(18) Uani 1 1 d . . . . .
H25A H 0.8233 0.6904 0.6055 0.165 Uiso 1 1 calc GR . . . .
H25B H 0.8740 0.7000 0.5706 0.165 Uiso 1 1 calc GR . . . .
H25C H 0.9144 0.7153 0.6182 0.165 Uiso 1 1 calc GR . . . .
C46 C 0.6502(4) 0.8002(5) 0.6613(2) 0.1022(17) Uani 1 1 d . . . . .
H46 H 0.6156 0.8683 0.6587 0.123 Uiso 1 1 calc R . . . .
C24 C 0.2594(6) 0.1768(9) 0.6719(2) 0.128(3) Uani 1 1 d . . . . .
C39 C 0.8680(4) 0.0476(5) 0.69067(19) 0.1058(18) Uani 1 1 d . . . . .
H39A H 0.8550 -0.0020 0.6654 0.159 Uiso 1 1 calc GR . . . .
H39B H 0.8647 -0.0043 0.7146 0.159 Uiso 1 1 calc GR . . . .
H39C H 0.9206 0.0800 0.6936 0.159 Uiso 1 1 calc GR . . . .
C30 C 0.5835(3) 0.3060(7) 0.5119(2) 0.114(2) Uani 1 1 d . . . . .
H30A H 0.5418 0.3058 0.5274 0.172 Uiso 1 1 calc GR . . . .
H30B H 0.5657 0.2656 0.4851 0.172 Uiso 1 1 calc GR . . . .
H30C H 0.5985 0.3915 0.5075 0.172 Uiso 1 1 calc GR . . . .
C12 C 0.3649(3) 0.5492(5) 0.72551(17) 0.0908(14) Uani 1 1 d . . . . .
C34 C 0.7941(5) -0.0253(6) 0.5666(3) 0.137(3) Uani 1 1 d . . . . .
H34A H 0.8468 -0.0060 0.5634 0.205 Uiso 1 1 calc GR . . . .
H34B H 0.7723 -0.0899 0.5469 0.205 Uiso 1 1 calc GR . . . .
H34C H 0.7953 -0.0545 0.5948 0.205 Uiso 1 1 calc GR . . . .
C51 C 1.0291(7) -0.1195(10) 0.6131(5) 0.109(4) Uani 0.5 1 d D . P . .
C35 C 0.6669(4) 0.3764(8) 0.71396(19) 0.121(2) Uani 1 1 d . . . . .
H35A H 0.6915 0.4533 0.7256 0.182 Uiso 1 1 calc GR . . . .
H35B H 0.6488 0.3297 0.7356 0.182 Uiso 1 1 calc GR . . . .
H35C H 0.6229 0.3960 0.6917 0.182 Uiso 1 1 calc GR . . . .
C11 C 0.4194(5) 0.5538(6) 0.7639(2) 0.112(2) Uani 1 1 d . . . . .
H11 H 0.4120 0.5040 0.7864 0.135 Uiso 1 1 calc R . . . .
C15 C -0.0320(3) 0.5917(7) 0.71469(19) 0.1055(19) Uani 1 1 d . . . . .
H15 H -0.0678 0.6524 0.7198 0.127 Uiso 1 1 calc R . . . .
C10 C 0.4835(5) 0.6321(11) 0.7680(3) 0.149(3) Uani 1 1 d . . . . .
H10 H 0.5194 0.6344 0.7936 0.178 Uiso 1 1 calc R . . . .
C19 C 0.1898(5) 0.1428(10) 0.6858(2) 0.126(3) Uani 1 1 d . . . . .
N3 N 0.1388(9) 0.3339(12) 0.6927(2) 0.072(3) Uani 0.70(4) 1 d . . P A 3
C5 C 0.2530(4) 0.6915(7) 0.5652(3) 0.117(2) Uani 1 1 d . . . . .
H5 H 0.2937 0.7501 0.5717 0.140 Uiso 1 1 calc R . . . .
C23 C 0.3073(5) 0.0719(8) 0.6615(3) 0.141(3) Uani 1 1 d . . . . .
H23 H 0.3538 0.0873 0.6522 0.169 Uiso 1 1 calc R . . . .
C52 C 1.0861(12) -0.187(3) 0.5937(8) 0.213(13) Uani 0.5 1 d D . P . .
C16 C -0.0469(4) 0.4678(8) 0.7193(2) 0.112(2) Uani 1 1 d . . . . .
H16 H -0.0940 0.4440 0.7268 0.135 Uiso 1 1 calc R . . . .
C22 C 0.2830(7) -0.0461(8) 0.6657(3) 0.147(4) Uani 1 1 d . . . . .
H22 H 0.3141 -0.1121 0.6593 0.177 Uiso 1 1 calc R . . . .
C17 C 0.0058(3) 0.3764(6) 0.71330(16) 0.0937(14) Uani 1 1 d . . . . .
H17 H -0.0049 0.2915 0.7170 0.112 Uiso 1 1 calc R . . . .
C8 C 0.4455(5) 0.7031(7) 0.6983(3) 0.125(2) Uani 1 1 d . . . . .
H8 H 0.4537 0.7539 0.6762 0.150 Uiso 1 1 calc R . . . .
C3 C 0.1450(5) 0.6018(10) 0.51589(19) 0.128(3) Uani 1 1 d . . . . .
H3 H 0.1123 0.6022 0.4893 0.153 Uiso 1 1 calc R . . . .
C9 C 0.4966(5) 0.7080(10) 0.7352(4) 0.147(3) Uani 1 1 d . . . . .
H9 H 0.5401 0.7614 0.7388 0.177 Uiso 1 1 calc R . . . .
C4 C 0.2039(7) 0.6936(9) 0.5264(3) 0.143(3) Uani 1 1 d . . . . .
H4 H 0.2097 0.7559 0.5070 0.171 Uiso 1 1 calc R . . . .
C21 C 0.2120(8) -0.0764(11) 0.6793(3) 0.166(4) Uani 1 1 d . . . . .
H21 H 0.1967 -0.1599 0.6815 0.200 Uiso 1 1 calc R . . . .
N4 N 0.1295(8) 0.2163(14) 0.6964(2) 0.087(3) Uani 0.70(4) 1 d . . P A 3
C20 C 0.1681(7) 0.0187(12) 0.6890(3) 0.161(4) Uani 1 1 d . . . . .
H20 H 0.1216 0.0006 0.6981 0.193 Uiso 1 1 calc R . . . .
C53 C 0.1349(13) 0.136(3) 0.5298(5) 0.168(8) Uani 0.5 1 d D . P . .
C54 C 0.1856(15) 0.125(3) 0.5663(6) 0.191(10) Uani 0.5 1 d D . P . .
N18 N 0.0894(14) 0.148(4) 0.5014(7) 0.274(16) Uani 0.5 1 d D . P . .
N2' N 0.3043(8) 0.6437(12) 0.6226(5) 0.070(5) Uani 0.327(19) 1 d . . P A 2
N2 N 0.3436(4) 0.6447(7) 0.6518(3) 0.080(3) Uani 0.673(19) 1 d . . P A 1
N1 N 0.2846(6) 0.5790(10) 0.6393(3) 0.076(2) Uani 0.673(19) 1 d . . P A 1
N1' N 0.3064(10) 0.5749(13) 0.6578(6) 0.055(4) Uani 0.327(19) 1 d . . P A 2
N4' N 0.1040(16) 0.293(3) 0.7003(5) 0.081(10) Uani 0.30(4) 1 d . . P A 4
N3' N 0.1696(17) 0.294(3) 0.6882(7) 0.088(9) Uani 0.30(4) 1 d . . P A 4
O4' O 0.292(3) 0.305(5) 0.6605(15) 0.136(13) Uani 0.59(11) 1 d . . P A 5


_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
Fe2 N9 2.188(4) . ?
Fe2 N6 2.167(3) . ?
Fe2 N5 2.136(4) . ?
Fe2 N10 2.150(4) . ?
Fe2 N7 2.150(3) . ?
Fe2 N8 2.165(4) . ?
Fe1 O1 1.954(4) . ?
Fe1 O3 1.942(4) . ?
Fe1 O4 2.01(3) . ?
Fe1 O2 1.921(4) . ?
Fe1 N3 2.160(14) . ?
Fe1 N1 2.117(11) . ?
Fe1 N1' 2.046(16) . ?
Fe1 N3' 2.01(3) . ?
Fe1 O4' 1.903(15) . ?
Cl1 O5 1.361(6) . ?
Cl1 O8 1.302(7) . ?
Cl1 O6 1.279(9) . ?
Cl1 O7 1.257(9) . ?
N9 N15 1.342(5) . ?
N9 C44 1.315(6) . ?
N12 N6 1.363(4) . ?
N12 C40 1.440(5) . ?
N12 C33 1.347(6) . ?
N6 C31 1.331(5) . ?
O1 C1 1.314(7) . ?
N15 C50 1.461(6) . ?
N15 C46 1.348(6) . ?
N5 N11 1.360(5) . ?
N5 C26 1.327(6) . ?
O3 C13 1.301(6) . ?
N10 N16 1.357(5) . ?
N10 C47 1.319(7) . ?
N13 N7 1.375(5) . ?
N13 C40 1.430(5) . ?
N13 C38 1.371(5) . ?
N7 C36 1.331(6) . ?
N14 N8 1.363(5) . ?
N14 C50 1.427(6) . ?
N14 C43 1.356(6) . ?
N8 C41 1.316(7) . ?
N16 C49 1.325(6) . ?
N16 C50 1.438(6) . ?
N11 C40 1.443(5) . ?
N11 C28 1.363(5) . ?
O4 C24 1.03(3) . ?
O2 C12 1.297(7) . ?
C40 H40 0.9800 . ?
C27 H27 0.9300 . ?
C27 C26 1.395(7) . ?
C27 C28 1.354(7) . ?
C31 C32 1.391(7) . ?
C31 C30 1.492(7) . ?
C26 C25 1.479(7) . ?
C1 C6 1.395(8) . ?
C1 C2 1.406(8) . ?
C13 C18 1.417(7) . ?
C13 C14 1.382(7) . ?
C49 H49 0.9300 . ?
C49 C48 1.331(8) . ?
C33 C32 1.371(7) . ?
C33 C34 1.498(8) . ?
C28 C29 1.478(7) . ?
C50 H50 0.9800 . ?
C42 H42 0.9300 . ?
C42 C43 1.344(9) . ?
C42 C41 1.423(8) . ?
C43 H43 0.9300 . ?
N17 C51 1.118(9) . ?
C41 H41 0.9300 . ?
C47 H47 0.9300 . ?
C47 C48 1.387(8) . ?
C6 C5 1.366(9) . ?
C6 N2' 1.332(17) . ?
C6 N1 1.513(12) . ?
C18 N3 1.467(16) . ?
C18 C17 1.366(7) . ?
C18 N4' 1.36(4) . ?
C32 H32 0.9300 . ?
C38 C37 1.366(8) . ?
C38 C39 1.480(8) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C2 H2 0.9300 . ?
C2 C3 1.363(11) . ?
C14 H14 0.9300 . ?
C14 C15 1.384(9) . ?
C48 H48 0.9300 . ?
C44 H44 0.9300 . ?
C44 C45 1.377(8) . ?
C37 H37 0.9300 . ?
C37 C36 1.379(8) . ?
C7 C12 1.386(8) . ?
C7 C8 1.409(10) . ?
C7 N2 1.357(10) . ?
C7 N1' 1.592(18) . ?
C36 C35 1.465(8) . ?
C45 H45 0.9300 . ?
C45 C46 1.397(9) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C46 H46 0.9300 . ?
C24 C19 1.416(14) . ?
C24 C23 1.463(10) . ?
C24 O4' 1.54(8) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C12 C11 1.401(8) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C51 C52 1.457(19) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C11 H11 0.9300 . ?
C11 C10 1.370(12) . ?
C15 H15 0.9300 . ?
C15 C16 1.350(10) . ?
C10 H10 0.9300 . ?
C10 C9 1.386(13) . ?
C19 N4 1.399(17) . ?
C19 C20 1.375(14) . ?
C19 N3' 1.64(3) . ?
N3 N4 1.26(2) . ?
C5 H5 0.9300 . ?
C5 C4 1.370(12) . ?
C23 H23 0.9300 . ?
C23 C22 1.333(13) . ?
C16 H16 0.9300 . ?
C16 C17 1.370(10) . ?
C22 H22 0.9300 . ?
C22 C21 1.422(16) . ?
C17 H17 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.337(12) . ?
C3 H3 0.9300 . ?
C3 C4 1.400(13) . ?
C9 H9 0.9300 . ?
C4 H4 0.9300 . ?
C21 H21 0.9300 . ?
C21 C20 1.336(13) . ?
C20 H20 0.9300 . ?
C53 C54 1.33(3) . ?
C53 N18 1.092(10) . ?
N2' N1' 1.35(3) . ?
N2 N1 1.235(16) . ?
N4' N3' 1.27(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
N6 Fe2 N9 177.05(13) . . ?
N5 Fe2 N9 97.72(14) . . ?
N5 Fe2 N6 84.67(13) . . ?
N5 Fe2 N10 177.76(15) . . ?
N5 Fe2 N7 85.02(14) . . ?
N5 Fe2 N8 94.04(14) . . ?
N10 Fe2 N9 82.85(15) . . ?
N10 Fe2 N6 94.69(14) . . ?
N10 Fe2 N7 97.08(15) . . ?
N10 Fe2 N8 83.86(16) . . ?
N7 Fe2 N9 95.90(15) . . ?
N7 Fe2 N6 86.01(14) . . ?
N7 Fe2 N8 179.06(15) . . ?
N8 Fe2 N9 84.27(16) . . ?
N8 Fe2 N6 93.86(15) . . ?
O1 Fe1 O4 95.6(11) . . ?
O1 Fe1 N3 90.3(2) . . ?
O1 Fe1 N1 77.5(3) . . ?
O1 Fe1 N1' 94.9(5) . . ?
O1 Fe1 N3' 90.7(5) . . ?
O3 Fe1 O1 92.11(18) . . ?
O3 Fe1 O4 155.8(11) . . ?
O3 Fe1 N3 77.3(4) . . ?
O3 Fe1 N1 89.8(2) . . ?
O3 Fe1 N1' 92.0(4) . . ?
O3 Fe1 N3' 96.6(10) . . ?
O2 Fe1 O1 166.52(19) . . ?
O2 Fe1 O3 92.45(19) . . ?
O2 Fe1 O4 85.3(10) . . ?
O2 Fe1 N3 103.1(2) . . ?
O2 Fe1 N1 89.9(3) . . ?
O2 Fe1 N1' 72.3(5) . . ?
O2 Fe1 N3' 101.4(5) . . ?
O4' Fe1 O1 88.4(9) . . ?
O4' Fe1 O3 175(3) . . ?
O4' Fe1 O2 88.2(5) . . ?
O8 Cl1 O5 118.6(7) . . ?
O6 Cl1 O5 107.4(8) . . ?
O6 Cl1 O8 104.7(9) . . ?
O7 Cl1 O5 103.5(8) . . ?
O7 Cl1 O8 108.9(12) . . ?
O7 Cl1 O6 114.1(14) . . ?
N15 N9 Fe2 116.7(3) . . ?
C44 N9 Fe2 138.1(3) . . ?
C44 N9 N15 104.7(4) . . ?
N6 N12 C40 119.1(3) . . ?
C33 N12 N6 111.4(3) . . ?
C33 N12 C40 129.4(3) . . ?
N12 N6 Fe2 115.6(2) . . ?
C31 N6 Fe2 137.3(3) . . ?
C31 N6 N12 105.8(3) . . ?
C1 O1 Fe1 118.8(4) . . ?
N9 N15 C50 120.1(3) . . ?
N9 N15 C46 112.3(4) . . ?
C46 N15 C50 127.3(4) . . ?
N11 N5 Fe2 115.9(2) . . ?
C26 N5 Fe2 138.5(3) . . ?
C26 N5 N11 105.3(3) . . ?
C13 O3 Fe1 120.1(3) . . ?
N16 N10 Fe2 117.7(3) . . ?
C47 N10 Fe2 137.4(3) . . ?
C47 N10 N16 104.9(4) . . ?
N7 N13 C40 120.4(3) . . ?
C38 N13 N7 111.3(3) . . ?
C38 N13 C40 128.0(4) . . ?
N13 N7 Fe2 114.8(2) . . ?
C36 N7 Fe2 140.0(3) . . ?
C36 N7 N13 105.2(3) . . ?
N8 N14 C50 119.8(3) . . ?
C43 N14 N8 110.7(4) . . ?
C43 N14 C50 129.5(4) . . ?
N14 N8 Fe2 117.0(3) . . ?
C41 N8 Fe2 137.4(3) . . ?
C41 N8 N14 105.5(4) . . ?
N10 N16 C50 119.6(3) . . ?
C49 N16 N10 111.5(4) . . ?
C49 N16 C50 128.6(4) . . ?
N5 N11 C40 119.6(3) . . ?
N5 N11 C28 111.3(3) . . ?
C28 N11 C40 129.1(4) . . ?
C24 O4 Fe1 138.7(15) . . ?
C12 O2 Fe1 125.5(4) . . ?
N12 C40 N11 111.4(3) . . ?
N12 C40 H40 106.9 . . ?
N13 C40 N12 112.0(3) . . ?
N13 C40 N11 112.4(3) . . ?
N13 C40 H40 106.9 . . ?
N11 C40 H40 106.9 . . ?
C26 C27 H27 126.7 . . ?
C28 C27 H27 126.7 . . ?
C28 C27 C26 106.7(4) . . ?
N6 C31 C32 109.9(4) . . ?
N6 C31 C30 122.6(5) . . ?
C32 C31 C30 127.5(4) . . ?
N5 C26 C27 110.4(4) . . ?
N5 C26 C25 122.2(5) . . ?
C27 C26 C25 127.3(5) . . ?
O1 C1 C6 122.6(5) . . ?
O1 C1 C2 119.3(6) . . ?
C6 C1 C2 118.0(5) . . ?
O3 C13 C18 121.2(4) . . ?
O3 C13 C14 122.9(5) . . ?
C14 C13 C18 115.9(5) . . ?
N16 C49 H49 126.5 . . ?
N16 C49 C48 107.1(5) . . ?
C48 C49 H49 126.5 . . ?
N12 C33 C32 106.2(4) . . ?
N12 C33 C34 123.5(4) . . ?
C32 C33 C34 130.3(5) . . ?
N11 C28 C29 123.2(4) . . ?
C27 C28 N11 106.3(4) . . ?
C27 C28 C29 130.5(4) . . ?
N15 C50 H50 107.4 . . ?
N14 C50 N15 111.1(3) . . ?
N14 C50 N16 112.8(4) . . ?
N14 C50 H50 107.4 . . ?
N16 C50 N15 110.6(4) . . ?
N16 C50 H50 107.4 . . ?
C43 C42 H42 127.5 . . ?
C43 C42 C41 104.9(5) . . ?
C41 C42 H42 127.5 . . ?
N14 C43 H43 126.0 . . ?
C42 C43 N14 108.1(5) . . ?
C42 C43 H43 126.0 . . ?
N8 C41 C42 110.8(5) . . ?
N8 C41 H41 124.6 . . ?
C42 C41 H41 124.6 . . ?
N10 C47 H47 125.1 . . ?
N10 C47 C48 109.8(5) . . ?
C48 C47 H47 125.1 . . ?
C1 C6 N1 106.2(6) . . ?
C5 C6 C1 121.4(6) . . ?
C5 C6 N1 132.4(7) . . ?
N2' C6 C1 145.3(8) . . ?
N2' C6 C5 93.1(8) . . ?
C13 C18 N3 108.3(6) . . ?
C17 C18 C13 122.2(5) . . ?
C17 C18 N3 129.5(7) . . ?
N4' C18 C13 141.6(12) . . ?
N4' C18 C17 96.2(12) . . ?
C31 C32 H32 126.6 . . ?
C33 C32 C31 106.7(4) . . ?
C33 C32 H32 126.6 . . ?
N13 C38 C39 122.5(5) . . ?
C37 C38 N13 104.8(4) . . ?
C37 C38 C39 132.6(5) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.4(7) . . ?
C3 C2 H2 119.8 . . ?
C13 C14 H14 119.1 . . ?
C13 C14 C15 121.9(6) . . ?
C15 C14 H14 119.1 . . ?
C49 C48 C47 106.7(5) . . ?
C49 C48 H48 126.6 . . ?
C47 C48 H48 126.6 . . ?
N9 C44 H44 123.5 . . ?
N9 C44 C45 113.0(5) . . ?
C45 C44 H44 123.5 . . ?
C38 C37 H37 125.8 . . ?
C38 C37 C36 108.3(4) . . ?
C36 C37 H37 125.8 . . ?
C12 C7 C8 120.2(6) . . ?
C12 C7 N1' 97.3(8) . . ?
C8 C7 N1' 142.6(8) . . ?
N2 C7 C12 136.7(7) . . ?
N2 C7 C8 103.0(6) . . ?
N7 C36 C37 110.2(4) . . ?
N7 C36 C35 121.7(5) . . ?
C37 C36 C35 128.1(5) . . ?
C44 C45 H45 128.0 . . ?
C44 C45 C46 104.1(5) . . ?
C46 C45 H45 128.0 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N15 C46 C45 106.0(5) . . ?
N15 C46 H46 127.0 . . ?
C45 C46 H46 127.0 . . ?
O4 C24 C19 119.3(16) . . ?
O4 C24 C23 124.2(17) . . ?
C19 C24 C23 115.9(9) . . ?
C19 C24 O4' 132.7(15) . . ?
C23 C24 O4' 111.1(17) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O2 C12 C7 122.8(5) . . ?
O2 C12 C11 119.1(6) . . ?
C7 C12 C11 118.1(6) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N17 C51 C52 175.1(18) . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C12 C11 H11 120.1 . . ?
C10 C11 C12 119.7(7) . . ?
C10 C11 H11 120.1 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.6(6) . . ?
C16 C15 H15 120.2 . . ?
C11 C10 H10 119.1 . . ?
C11 C10 C9 121.9(7) . . ?
C9 C10 H10 119.1 . . ?
C24 C19 N3' 88.3(14) . . ?
N4 C19 C24 131.4(10) . . ?
C20 C19 C24 122.0(7) . . ?
C20 C19 N4 106.5(10) . . ?
C20 C19 N3' 149.6(14) . . ?
C18 N3 Fe1 112.9(7) . . ?
N4 N3 Fe1 132.1(16) . . ?
N4 N3 C18 114.8(16) . . ?
C6 C5 H5 120.0 . . ?
C6 C5 C4 120.1(7) . . ?
C4 C5 H5 120.0 . . ?
C24 C23 H23 120.5 . . ?
C22 C23 C24 118.9(10) . . ?
C22 C23 H23 120.5 . . ?
C15 C16 H16 119.2 . . ?
C15 C16 C17 121.6(6) . . ?
C17 C16 H16 119.2 . . ?
C23 C22 H22 118.3 . . ?
C23 C22 C21 123.5(8) . . ?
C21 C22 H22 118.3 . . ?
C18 C17 C16 118.8(6) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.1(7) . . ?
C9 C8 H8 119.4 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.2(7) . . ?
C4 C3 H3 119.9 . . ?
C10 C9 H9 120.6 . . ?
C8 C9 C10 118.9(8) . . ?
C8 C9 H9 120.6 . . ?
C5 C4 C3 119.9(7) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C22 C21 H21 121.0 . . ?
C20 C21 C22 118.1(12) . . ?
C20 C21 H21 121.0 . . ?
N3 N4 C19 114.1(15) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.6(12) . . ?
C21 C20 H20 119.2 . . ?
N18 C53 C54 175(3) . . ?
C6 N2' N1' 106.8(13) . . ?
N1 N2 C7 114.1(9) . . ?
C6 N1 Fe1 113.8(7) . . ?
N2 N1 Fe1 130.7(10) . . ?
N2 N1 C6 115.4(10) . . ?
C7 N1' Fe1 122.1(10) . . ?
N2' N1' Fe1 129.8(15) . . ?
N2' N1' C7 107.9(12) . . ?
N3' N4' C18 112(3) . . ?
C19 N3' Fe1 129(2) . . ?
N4' N3' Fe1 128(4) . . ?
N4' N3' C19 103(3) . . ?
C24 O4' Fe1 112(4) . . ?

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
C49 H49 N2' 0.93 2.54 3.229(13) 131.0 .
C49 H49 N2 0.93 2.57 3.132(8) 119.2 .
C50 H50 Cl1 0.98 2.96 3.920(4) 168.2 1_565
C50 H50 O5 0.98 2.28 3.236(7) 163.6 1_565
C42 H42 O8 0.93 2.59 3.272(10) 130.2 3_666
C43 H43 O7 0.93 2.54 3.337(15) 143.8 1_565
C29 H29A N17 0.96 2.62 3.240(14) 122.3 .
C45 H45 O2 0.93 2.64 3.480(8) 150.1 2_656
C25 H25A N9 0.96 2.70 3.548(8) 148.2 .
C25 H25C N17 0.96 2.68 3.470(14) 139.7 1_565
C46 H46 O6 0.93 2.64 3.519(14) 157.7 1_565

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.837
_oxdiff_exptl_absorpt_empirical_full_min 0.321
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_WS283_b
_database_code_depnum_ccdc_archive 'CCDC 1917674'
loop_
_audit_author_name
_audit_author_address
'Wasinee Phonsri'
;Monash University
Australia
;
_audit_update_record             
;
2019-05-22 deposited with the CCDC.	2019-10-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            '[Fe(3,5 Me2TPM)(TPM)][Fe(azp)2]ClO4 2MeCN'
_chemical_melting_point          ?
_chemical_formula_moiety         
'C26 H32 Fe N12, C24 H16 Fe N4 O4, Cl O4, 2(C2 H3 N)'
_chemical_formula_sum            'C54 H54 Cl Fe2 N18 O8'
_chemical_formula_weight         1230.30

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   16.948(3)
_cell_length_b                   10.425(2)
_cell_length_c                   31.438(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.41(3)
_cell_angle_gamma                90
_cell_volume                     5463(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    15449
_cell_measurement_theta_min      0.789
_cell_measurement_theta_max      31.814

_exptl_crystal_description       Plate
_exptl_crystal_colour            Black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_F_000             2548
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.653
_shelx_estimated_absorpt_T_min   0.968
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.977
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_process_details   'XScale within XDS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'MX1, Australian Synchrotron'
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            89605
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         1.952
_diffrn_reflns_theta_max         31.814
_diffrn_reflns_theta_full        27.500
_diffrn_measured_fraction_theta_max 0.788
_diffrn_measured_fraction_theta_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.788
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.788
_diffrn_reflns_point_group_measured_fraction_full 0.963
_reflns_number_total             14724
_reflns_number_gt                13449
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    X-SEED
_computing_publication_material  'XCIF V6.12 (BrukerAXS, 2001).'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0599P)²+6.2393P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14724
_refine_ls_number_parameters     794
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0445
_refine_ls_wR_factor_ref         0.1211
_refine_ls_wR_factor_gt          0.1186
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe2 Fe 0.70315(2) 0.44654(2) 0.60529(2) 0.01151(6) Uani 1 1 d . . . . .
Fe1 Fe 0.22465(2) 0.44657(3) 0.66564(2) 0.02391(7) Uani 1 1 d . . . . .
Cl1 Cl 0.47958(3) -0.01535(4) 0.58369(2) 0.02002(9) Uani 1 1 d . . . . .
N9 N 0.70466(8) 0.60203(13) 0.64144(5) 0.0153(3) Uani 1 1 d . . . . .
N12 N 0.75361(8) 0.19735(12) 0.58066(4) 0.0127(2) Uani 1 1 d . . . . .
N6 N 0.69725(8) 0.29061(13) 0.56848(4) 0.0126(2) Uani 1 1 d . . . . .
O1 O 0.15858(11) 0.43279(14) 0.61007(5) 0.0336(4) Uani 1 1 d . . . . .
N15 N 0.64796(8) 0.69365(13) 0.62825(5) 0.0157(3) Uani 1 1 d . . . . .
N5 N 0.82013(8) 0.45262(12) 0.60618(5) 0.0128(2) Uani 1 1 d . . . . .
O3 O 0.15795(9) 0.58218(17) 0.67944(5) 0.0324(3) Uani 1 1 d . . . . .
N10 N 0.58703(8) 0.44216(13) 0.60399(5) 0.0142(3) Uani 1 1 d . . . . .
O5 O 0.43820(9) -0.13212(14) 0.59078(5) 0.0319(3) Uani 1 1 d . . . . .
N13 N 0.78262(8) 0.23869(13) 0.65583(4) 0.0143(2) Uani 1 1 d . . . . .
N7 N 0.72706(8) 0.33402(13) 0.65732(5) 0.0150(3) Uani 1 1 d . . . . .
N14 N 0.63043(8) 0.65633(13) 0.55306(5) 0.0146(3) Uani 1 1 d . . . . .
N8 N 0.68301(8) 0.55708(13) 0.55383(5) 0.0142(3) Uani 1 1 d . . . . .
O8 O 0.42452(11) 0.07725(15) 0.56142(5) 0.0372(4) Uani 1 1 d . . . . .
N16 N 0.54544(8) 0.55401(13) 0.59500(5) 0.0146(3) Uani 1 1 d . . . . .
N11 N 0.85978(8) 0.33749(12) 0.60919(4) 0.0127(2) Uani 1 1 d . . . . .
O4 O 0.28925(11) 0.31209(14) 0.65111(6) 0.0390(4) Uani 1 1 d . . . . .
O2 O 0.29162(10) 0.45877(16) 0.72036(6) 0.0390(4) Uani 1 1 d . . . . .
O6 O 0.51646(12) 0.03566(16) 0.62480(6) 0.0438(4) Uani 1 1 d . . . . .
O7 O 0.53914(13) -0.04796(17) 0.55838(7) 0.0512(5) Uani 1 1 d . . . . .
C40 C 0.81649(9) 0.22357(14) 0.61717(5) 0.0127(3) Uani 1 1 d . . . . .
H40 H 0.854567 0.149446 0.621245 0.015 Uiso 1 1 calc R U . . .
C27 C 0.94984(9) 0.48122(15) 0.60117(5) 0.0147(3) Uani 1 1 d . . . . .
H27 H 0.998464 0.522623 0.598153 0.018 Uiso 1 1 calc R U . . .
C31 C 0.64676(9) 0.24043(16) 0.53478(5) 0.0153(3) Uani 1 1 d . . . . .
C26 C 0.87526(10) 0.54057(15) 0.60139(5) 0.0141(3) Uani 1 1 d . . . . .
C1 C 0.17071(11) 0.51911(17) 0.58125(6) 0.0189(3) Uani 1 1 d . . . . .
C13 C 0.09234(10) 0.54449(17) 0.69300(5) 0.0181(3) Uani 1 1 d . . . . .
C49 C 0.46679(10) 0.54013(17) 0.59832(6) 0.0172(3) Uani 1 1 d . . . . .
H49 H 0.426694 0.604886 0.594013 0.021 Uiso 1 1 calc R U . . .
C33 C 0.73856(10) 0.08971(15) 0.55599(5) 0.0162(3) Uani 1 1 d . . . . .
C28 C 0.93877(9) 0.35207(15) 0.60615(5) 0.0131(3) Uani 1 1 d . . . . .
C50 C 0.58948(9) 0.66993(15) 0.58945(5) 0.0148(3) Uani 1 1 d . . . . .
H50 H 0.551367 0.743850 0.584169 0.018 Uiso 1 1 calc R U . . .
C42 C 0.67743(10) 0.67294(17) 0.49276(6) 0.0200(3) Uani 1 1 d . . . . .
H42 H 0.687508 0.700320 0.465425 0.024 Uiso 1 1 calc R U . . .
C43 C 0.62634(10) 0.72870(16) 0.51675(6) 0.0178(3) Uani 1 1 d . . . . .
H43 H 0.594474 0.803152 0.509390 0.021 Uiso 1 1 calc R U . . .
N17 N 0.97541(12) -0.05110(17) 0.63360(7) 0.0355(4) Uani 1 1 d . . . . .
C41 C 0.71163(10) 0.56715(17) 0.51701(6) 0.0183(3) Uani 1 1 d . . . . .
H41 H 0.749817 0.510575 0.508442 0.022 Uiso 1 1 calc R U . . .
C47 C 0.53297(10) 0.35721(16) 0.61213(6) 0.0171(3) Uani 1 1 d . . . . .
H47 H 0.544245 0.269633 0.619067 0.021 Uiso 1 1 calc R U . . .
C6 C 0.23421(10) 0.60836(17) 0.58936(6) 0.0200(3) Uani 1 1 d . . . . .
C18 C 0.07695(12) 0.41475(18) 0.70019(6) 0.0224(4) Uani 1 1 d . . . . .
C32 C 0.67093(10) 0.11540(16) 0.52629(6) 0.0182(3) Uani 1 1 d . . . . .
H32 H 0.645234 0.059539 0.504185 0.022 Uiso 1 1 calc R U . . .
C38 C 0.79549(11) 0.16584(16) 0.69246(5) 0.0184(3) Uani 1 1 d . . . . .
C29 C 0.99515(10) 0.24259(16) 0.60679(6) 0.0187(3) Uani 1 1 d . . . . .
H29A H 0.997962 0.194710 0.633852 0.028 Uiso 1 1 calc R U . . .
H29B H 1.048579 0.275061 0.604707 0.028 Uiso 1 1 calc R U . . .
H29C H 0.976076 0.185798 0.582245 0.028 Uiso 1 1 calc R U . . .
C2 C 0.11837(11) 0.5257(2) 0.54112(6) 0.0241(4) Uani 1 1 d . . . . .
H2 H 0.077023 0.463662 0.534016 0.029 Uiso 1 1 calc R U . . .
C14 C 0.03532(11) 0.63519(17) 0.70134(6) 0.0216(3) Uani 1 1 d . . . . .
H14 H 0.044368 0.724027 0.697506 0.026 Uiso 1 1 calc R U . . .
C48 C 0.45685(10) 0.41444(18) 0.60910(6) 0.0193(3) Uani 1 1 d . . . . .
H48 H 0.408694 0.374328 0.613589 0.023 Uiso 1 1 calc R U . . .
C44 C 0.74495(10) 0.64430(17) 0.67906(6) 0.0201(3) Uani 1 1 d . . . . .
H44 H 0.788655 0.600263 0.696083 0.024 Uiso 1 1 calc R U . . .
C37 C 0.74794(12) 0.21850(18) 0.71891(6) 0.0229(3) Uani 1 1 d . . . . .
H37 H 0.744282 0.190749 0.747273 0.028 Uiso 1 1 calc R U . . .
C7 C 0.37410(12) 0.6054(2) 0.68914(6) 0.0266(4) Uani 1 1 d . . . . .
C36 C 0.70564(11) 0.32108(18) 0.69631(6) 0.0198(3) Uani 1 1 d . . . . .
C45 C 0.71454(11) 0.76281(18) 0.69046(6) 0.0234(4) Uani 1 1 d . . . . .
H45 H 0.733016 0.812272 0.715669 0.028 Uiso 1 1 calc R U . . .
C25 C 0.85739(10) 0.68072(16) 0.59753(6) 0.0203(3) Uani 1 1 d . . . . .
H25A H 0.799187 0.693843 0.592501 0.030 Uiso 1 1 calc R U . . .
H25B H 0.879287 0.716245 0.573240 0.030 Uiso 1 1 calc R U . . .
H25C H 0.881960 0.724097 0.624318 0.030 Uiso 1 1 calc R U . . .
C46 C 0.65225(11) 0.79152(17) 0.65718(6) 0.0207(3) Uani 1 1 d . . . . .
H46 H 0.618832 0.865285 0.654895 0.025 Uiso 1 1 calc R U . . .
C24 C 0.27355(11) 0.19406(17) 0.66154(6) 0.0220(3) Uani 1 1 d . . . . .
C39 C 0.84912(13) 0.05140(17) 0.69737(6) 0.0248(4) Uani 1 1 d . . . . .
H39A H 0.834784 -0.004348 0.672055 0.037 Uiso 1 1 calc R U . . .
H39B H 0.842840 0.004072 0.723488 0.037 Uiso 1 1 calc R U . . .
H39C H 0.904981 0.079252 0.699804 0.037 Uiso 1 1 calc R U . . .
C30 C 0.57559(11) 0.31047(19) 0.51066(7) 0.0247(4) Uani 1 1 d . . . . .
H30A H 0.533112 0.312317 0.528068 0.037 Uiso 1 1 calc R U . . .
H30B H 0.555932 0.266567 0.483229 0.037 Uiso 1 1 calc R U . . .
H30C H 0.591046 0.398453 0.504868 0.037 Uiso 1 1 calc R U . . .
C12 C 0.35783(11) 0.52695(18) 0.72310(7) 0.0236(4) Uani 1 1 d . . . . .
C34 C 0.79031(13) -0.02679(18) 0.56349(7) 0.0288(4) Uani 1 1 d . . . . .
H34A H 0.844933 -0.004968 0.559836 0.043 Uiso 1 1 calc R U . . .
H34B H 0.768677 -0.093436 0.542623 0.043 Uiso 1 1 calc R U . . .
H34C H 0.791306 -0.058517 0.592922 0.043 Uiso 1 1 calc R U . . .
C51 C 1.02047(12) -0.11192(17) 0.61986(7) 0.0251(4) Uani 1 1 d . . . . .
C35 C 0.64442(12) 0.4039(2) 0.71175(6) 0.0266(4) Uani 1 1 d . . . . .
H35A H 0.670469 0.455589 0.736351 0.040 Uiso 1 1 calc R U . . .
H35B H 0.603147 0.349617 0.720730 0.040 Uiso 1 1 calc R U . . .
H35C H 0.619550 0.460657 0.688271 0.040 Uiso 1 1 calc R U . . .
C11 C 0.41472(13) 0.5276(2) 0.76171(7) 0.0290(4) Uani 1 1 d . . . . .
H11 H 0.405805 0.476300 0.785376 0.035 Uiso 1 1 calc R U . . .
C15 C -0.03374(11) 0.5952(2) 0.71509(7) 0.0307(5) Uani 1 1 d . . . . .
H15 H -0.071787 0.657079 0.720612 0.037 Uiso 1 1 calc R U . . .
C10 C 0.48300(12) 0.6012(2) 0.76575(7) 0.0333(5) Uani 1 1 d . . . . .
H10 H 0.520938 0.598762 0.791976 0.040 Uiso 1 1 calc R U . . .
C19 C 0.20774(11) 0.1607(2) 0.68139(6) 0.0256(4) Uani 1 1 d . . . . .
N3 N 0.14715(16) 0.3464(3) 0.68898(7) 0.0137(6) Uani 0.617(6) 1 d . . P A 3
C5 C 0.24258(12) 0.70253(19) 0.55920(8) 0.0333(5) Uani 1 1 d . . . . .
H5 H 0.285860 0.761637 0.564967 0.040 Uiso 1 1 calc R U . . .
C23 C 0.32145(11) 0.09236(19) 0.65101(7) 0.0259(4) Uani 1 1 d . . . . .
H23 H 0.366749 0.110967 0.638155 0.031 Uiso 1 1 calc R U . . .
C52 C 1.07638(14) -0.1922(2) 0.60194(7) 0.0319(4) Uani 1 1 d . . . . .
H52A H 1.092343 -0.265151 0.621261 0.048 Uiso 1 1 calc R U . . .
H52B H 1.123965 -0.141933 0.599029 0.048 Uiso 1 1 calc R U . . .
H52C H 1.050574 -0.223825 0.573456 0.048 Uiso 1 1 calc R U . . .
C16 C -0.04827(14) 0.4654(3) 0.72094(7) 0.0387(6) Uani 1 1 d . . . . .
H16 H -0.096346 0.438931 0.729898 0.046 Uiso 1 1 calc R U . . .
C22 C 0.30396(14) -0.03282(19) 0.65897(7) 0.0318(5) Uani 1 1 d . . . . .
H22 H 0.337004 -0.099217 0.651166 0.038 Uiso 1 1 calc R U . . .
C17 C 0.00724(16) 0.3762(2) 0.71368(7) 0.0350(5) Uani 1 1 d . . . . .
H17 H -0.002143 0.287627 0.717928 0.042 Uiso 1 1 calc R U . . .
C8 C 0.44279(15) 0.6813(2) 0.69407(8) 0.0361(5) Uani 1 1 d . . . . .
H8 H 0.451876 0.734851 0.670996 0.043 Uiso 1 1 calc R U . . .
C3 C 0.12661(13) 0.6212(2) 0.51213(6) 0.0318(5) Uani 1 1 d . . . . .
H3 H 0.089551 0.626278 0.485626 0.038 Uiso 1 1 calc R U . . .
C9 C 0.49746(14) 0.6791(2) 0.73204(9) 0.0372(5) Uani 1 1 d . . . . .
H9 H 0.544582 0.730238 0.735269 0.045 Uiso 1 1 calc R U . . .
C4 C 0.18833(16) 0.7104(2) 0.52098(8) 0.0379(6) Uani 1 1 d . . . . .
H4 H 0.193065 0.776469 0.500776 0.046 Uiso 1 1 calc R U . . .
C21 C 0.23931(17) -0.0644(2) 0.67809(8) 0.0401(6) Uani 1 1 d . . . . .
H21 H 0.227991 -0.151584 0.683449 0.048 Uiso 1 1 calc R U . . .
N4 N 0.14523(14) 0.2260(2) 0.69497(8) 0.0165(7) Uani 0.617(6) 1 d . . P A 3
C20 C 0.19166(15) 0.0317(3) 0.68925(7) 0.0406(6) Uani 1 1 d . . . . .
H20 H 0.147189 0.010670 0.702479 0.049 Uiso 1 1 calc R U . . .
C53 C 0.11297(18) 0.1571(3) 0.52421(8) 0.0462(6) Uani 1 1 d . . . . .
C54 C 0.17395(17) 0.1380(3) 0.56193(8) 0.0416(5) Uani 1 1 d . . . . .
H54A H 0.219821 0.093460 0.553679 0.062 Uiso 1 1 calc R U . . .
H54B H 0.152147 0.086247 0.583117 0.062 Uiso 1 1 calc R U . . .
H54C H 0.191408 0.221372 0.574685 0.062 Uiso 1 1 calc R U . . .
N18 N 0.06452(19) 0.1745(4) 0.49466(9) 0.0774(10) Uani 1 1 d . . . . .
N2' N 0.3011(2) 0.6369(3) 0.62151(12) 0.0131(10) Uani 0.457(7) 1 d . . P A 2
N2 N 0.33658(17) 0.6404(2) 0.64714(10) 0.0151(9) Uani 0.543(7) 1 d . . P A 1
N1 N 0.2745(2) 0.5738(2) 0.63389(13) 0.0135(8) Uani 0.543(7) 1 d . . P A 1
N1' N 0.3032(2) 0.5697(3) 0.65555(15) 0.0122(9) Uani 0.457(7) 1 d . . P A 2
N4' N 0.1092(2) 0.2920(3) 0.69935(11) 0.0119(10) Uani 0.383(6) 1 d . . P A 4
N3' N 0.1753(3) 0.2958(4) 0.68454(12) 0.0125(9) Uani 0.383(6) 1 d . . P A 4


_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
Fe2 N10 1.9617(14) . ?
Fe2 N8 1.9652(15) . ?
Fe2 N9 1.9772(14) . ?
Fe2 N5 1.9786(14) . ?
Fe2 N6 1.9874(14) . ?
Fe2 N7 1.9942(14) . ?
Fe1 O4 1.8850(17) . ?
Fe1 O2 1.886(2) . ?
Fe1 O1 1.9024(19) . ?
Fe1 O3 1.9084(17) . ?
Fe1 N1' 1.916(3) . ?
Fe1 N3 1.924(2) . ?
Fe1 N3' 1.925(4) . ?
Fe1 N1 1.942(3) . ?
Cl1 O6 1.4324(18) . ?
Cl1 O8 1.4342(16) . ?
Cl1 O7 1.4344(17) . ?
Cl1 O5 1.4422(15) . ?
N9 C44 1.330(2) . ?
N9 N15 1.3652(19) . ?
N12 C33 1.362(2) . ?
N12 N6 1.3683(18) . ?
N12 C40 1.444(2) . ?
N6 C31 1.342(2) . ?
O1 C1 1.319(2) . ?
N15 C46 1.360(2) . ?
N15 C50 1.447(2) . ?
N5 C26 1.337(2) . ?
N5 N11 1.3704(17) . ?
O3 C13 1.321(2) . ?
N10 C47 1.332(2) . ?
N10 N16 1.3654(18) . ?
N13 C38 1.364(2) . ?
N13 N7 1.3757(19) . ?
N13 C40 1.443(2) . ?
N7 C36 1.347(2) . ?
N14 C43 1.360(2) . ?
N14 N8 1.3629(18) . ?
N14 C50 1.448(2) . ?
N8 C41 1.337(2) . ?
N16 C49 1.364(2) . ?
N16 C50 1.447(2) . ?
N11 C28 1.3677(19) . ?
N11 C40 1.4415(19) . ?
O4 C24 1.313(2) . ?
O2 C12 1.318(2) . ?
C40 H40 1.0000 . ?
C27 C28 1.372(2) . ?
C27 C26 1.408(2) . ?
C27 H27 0.9500 . ?
C31 C32 1.406(2) . ?
C31 C30 1.494(2) . ?
C26 C25 1.493(2) . ?
C1 C2 1.407(3) . ?
C1 C6 1.411(3) . ?
C13 C18 1.403(3) . ?
C13 C14 1.410(2) . ?
C49 C48 1.371(2) . ?
C49 H49 0.9500 . ?
C33 C32 1.368(2) . ?
C33 C34 1.492(2) . ?
C28 C29 1.486(2) . ?
C50 H50 1.0000 . ?
C42 C43 1.375(2) . ?
C42 C41 1.405(2) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
N17 C51 1.136(3) . ?
C41 H41 0.9500 . ?
C47 C48 1.409(2) . ?
C47 H47 0.9500 . ?
C6 C5 1.390(3) . ?
C6 N2' 1.408(4) . ?
C6 N1 1.486(5) . ?
C18 C17 1.385(3) . ?
C18 N4' 1.394(4) . ?
C18 N3 1.483(4) . ?
C32 H32 0.9500 . ?
C38 C37 1.373(3) . ?
C38 C39 1.491(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C2 C3 1.373(3) . ?
C2 H2 0.9500 . ?
C14 C15 1.383(3) . ?
C14 H14 0.9500 . ?
C48 H48 0.9500 . ?
C44 C45 1.410(2) . ?
C44 H44 0.9500 . ?
C37 C36 1.407(3) . ?
C37 H37 0.9500 . ?
C7 C8 1.392(3) . ?
C7 N2 1.406(4) . ?
C7 C12 1.411(3) . ?
C7 N1' 1.497(5) . ?
C36 C35 1.496(3) . ?
C45 C46 1.378(3) . ?
C45 H45 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C46 H46 0.9500 . ?
C24 C23 1.411(3) . ?
C24 C19 1.416(3) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C12 C11 1.407(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C51 C52 1.452(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C11 C10 1.375(3) . ?
C11 H11 0.9500 . ?
C15 C16 1.393(4) . ?
C15 H15 0.9500 . ?
C10 C9 1.392(4) . ?
C10 H10 0.9500 . ?
C19 N4 1.390(3) . ?
C19 C20 1.403(3) . ?
C19 N3' 1.521(5) . ?
N3 N4 1.270(4) . ?
C5 C4 1.377(4) . ?
C5 H5 0.9500 . ?
C23 C22 1.371(3) . ?
C23 H23 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C16 C17 1.371(4) . ?
C16 H16 0.9500 . ?
C22 C21 1.382(4) . ?
C22 H22 0.9500 . ?
C17 H17 0.9500 . ?
C8 C9 1.373(4) . ?
C8 H8 0.9500 . ?
C3 C4 1.390(4) . ?
C3 H3 0.9500 . ?
C9 H9 0.9500 . ?
C4 H4 0.9500 . ?
C21 C20 1.372(4) . ?
C21 H21 0.9500 . ?
C20 H20 0.9500 . ?
C53 N18 1.138(4) . ?
C53 C54 1.439(4) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
N2' N1' 1.274(6) . ?
N2 N1 1.267(5) . ?
N4' N3' 1.289(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
N10 Fe2 N8 88.40(6) . . ?
N10 Fe2 N9 86.55(6) . . ?
N8 Fe2 N9 88.55(6) . . ?
N10 Fe2 N5 179.38(6) . . ?
N8 Fe2 N5 91.01(6) . . ?
N9 Fe2 N5 93.25(6) . . ?
N10 Fe2 N6 91.38(6) . . ?
N8 Fe2 N6 90.99(6) . . ?
N9 Fe2 N6 177.89(6) . . ?
N5 Fe2 N6 88.82(6) . . ?
N10 Fe2 N7 93.31(6) . . ?
N8 Fe2 N7 178.27(6) . . ?
N9 Fe2 N7 91.78(6) . . ?
N5 Fe2 N7 87.28(6) . . ?
N6 Fe2 N7 88.74(6) . . ?
O4 Fe1 O2 89.49(8) . . ?
O4 Fe1 O1 89.58(8) . . ?
O2 Fe1 O1 179.01(8) . . ?
O4 Fe1 O3 179.00(8) . . ?
O2 Fe1 O3 91.50(8) . . ?
O1 Fe1 O3 89.43(7) . . ?
O4 Fe1 N1' 90.41(10) . . ?
O2 Fe1 N1' 77.55(16) . . ?
O1 Fe1 N1' 102.12(16) . . ?
O3 Fe1 N1' 89.94(10) . . ?
O4 Fe1 N3 98.91(12) . . ?
O2 Fe1 N3 91.63(9) . . ?
O1 Fe1 N3 88.85(8) . . ?
O3 Fe1 N3 80.92(12) . . ?
O4 Fe1 N3' 76.76(17) . . ?
O2 Fe1 N3' 89.82(12) . . ?
O1 Fe1 N3' 90.30(12) . . ?
O3 Fe1 N3' 103.10(17) . . ?
O4 Fe1 N1 93.32(9) . . ?
O2 Fe1 N1 100.20(14) . . ?
O1 Fe1 N1 79.51(14) . . ?
O3 Fe1 N1 86.64(9) . . ?
O6 Cl1 O8 109.26(10) . . ?
O6 Cl1 O7 110.63(14) . . ?
O8 Cl1 O7 110.48(12) . . ?
O6 Cl1 O5 108.60(11) . . ?
O8 Cl1 O5 110.61(11) . . ?
O7 Cl1 O5 107.23(10) . . ?
C44 N9 N15 104.98(14) . . ?
C44 N9 Fe2 137.25(12) . . ?
N15 N9 Fe2 117.63(11) . . ?
C33 N12 N6 112.12(13) . . ?
C33 N12 C40 130.09(13) . . ?
N6 N12 C40 117.75(13) . . ?
C31 N6 N12 104.92(13) . . ?
C31 N6 Fe2 137.43(11) . . ?
N12 N6 Fe2 117.32(10) . . ?
C1 O1 Fe1 116.12(14) . . ?
C46 N15 N9 111.85(14) . . ?
C46 N15 C50 129.61(14) . . ?
N9 N15 C50 118.27(13) . . ?
C26 N5 N11 105.33(13) . . ?
C26 N5 Fe2 137.67(11) . . ?
N11 N5 Fe2 116.78(10) . . ?
C13 O3 Fe1 114.89(13) . . ?
C47 N10 N16 105.09(13) . . ?
C47 N10 Fe2 137.21(12) . . ?
N16 N10 Fe2 117.57(10) . . ?
C38 N13 N7 112.30(14) . . ?
C38 N13 C40 128.53(14) . . ?
N7 N13 C40 119.11(13) . . ?
C36 N7 N13 104.92(14) . . ?
C36 N7 Fe2 139.24(12) . . ?
N13 N7 Fe2 115.84(10) . . ?
C43 N14 N8 111.72(13) . . ?
C43 N14 C50 130.54(14) . . ?
N8 N14 C50 117.74(13) . . ?
C41 N8 N14 105.26(13) . . ?
C41 N8 Fe2 136.24(12) . . ?
N14 N8 Fe2 118.39(11) . . ?
C49 N16 N10 111.64(13) . . ?
C49 N16 C50 129.08(14) . . ?
N10 N16 C50 118.68(13) . . ?
C28 N11 N5 111.83(13) . . ?
C28 N11 C40 129.72(13) . . ?
N5 N11 C40 118.36(12) . . ?
C24 O4 Fe1 118.93(14) . . ?
C12 O2 Fe1 117.44(16) . . ?
N11 C40 N13 110.41(13) . . ?
N11 C40 N12 110.08(13) . . ?
N13 C40 N12 109.95(13) . . ?
N11 C40 H40 108.8 . . ?
N13 C40 H40 108.8 . . ?
N12 C40 H40 108.8 . . ?
C28 C27 C26 106.80(14) . . ?
C28 C27 H27 126.6 . . ?
C26 C27 H27 126.6 . . ?
N6 C31 C32 110.19(14) . . ?
N6 C31 C30 123.46(15) . . ?
C32 C31 C30 126.36(15) . . ?
N5 C26 C27 110.21(14) . . ?
N5 C26 C25 123.01(14) . . ?
C27 C26 C25 126.78(14) . . ?
O1 C1 C2 119.87(18) . . ?
O1 C1 C6 122.29(18) . . ?
C2 C1 C6 117.83(16) . . ?
O3 C13 C18 122.04(17) . . ?
O3 C13 C14 120.39(17) . . ?
C18 C13 C14 117.56(16) . . ?
N16 C49 C48 106.60(14) . . ?
N16 C49 H49 126.7 . . ?
C48 C49 H49 126.7 . . ?
N12 C33 C32 105.97(14) . . ?
N12 C33 C34 122.46(16) . . ?
C32 C33 C34 131.57(16) . . ?
N11 C28 C27 105.83(13) . . ?
N11 C28 C29 123.28(14) . . ?
C27 C28 C29 130.85(14) . . ?
N15 C50 N16 109.30(13) . . ?
N15 C50 N14 109.25(13) . . ?
N16 C50 N14 110.16(13) . . ?
N15 C50 H50 109.4 . . ?
N16 C50 H50 109.4 . . ?
N14 C50 H50 109.4 . . ?
C43 C42 C41 105.85(15) . . ?
C43 C42 H42 127.1 . . ?
C41 C42 H42 127.1 . . ?
N14 C43 C42 106.50(15) . . ?
N14 C43 H43 126.7 . . ?
C42 C43 H43 126.7 . . ?
N8 C41 C42 110.65(15) . . ?
N8 C41 H41 124.7 . . ?
C42 C41 H41 124.7 . . ?
N10 C47 C48 111.02(15) . . ?
N10 C47 H47 124.5 . . ?
C48 C47 H47 124.5 . . ?
C5 C6 N2' 99.9(2) . . ?
C5 C6 C1 120.74(18) . . ?
N2' C6 C1 139.3(2) . . ?
C5 C6 N1 136.7(2) . . ?
C1 C6 N1 102.44(18) . . ?
C17 C18 N4' 95.7(2) . . ?
C17 C18 C13 121.52(18) . . ?
N4' C18 C13 142.8(2) . . ?
C17 C18 N3 134.3(2) . . ?
C13 C18 N3 104.16(18) . . ?
C33 C32 C31 106.79(15) . . ?
C33 C32 H32 126.6 . . ?
C31 C32 H32 126.6 . . ?
N13 C38 C37 105.49(15) . . ?
N13 C38 C39 122.32(16) . . ?
C37 C38 C39 132.13(16) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C3 C2 C1 120.48(18) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C15 C14 C13 120.21(18) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C49 C48 C47 105.64(14) . . ?
C49 C48 H48 127.2 . . ?
C47 C48 H48 127.2 . . ?
N9 C44 C45 111.34(16) . . ?
N9 C44 H44 124.3 . . ?
C45 C44 H44 124.3 . . ?
C38 C37 C36 107.42(15) . . ?
C38 C37 H37 126.3 . . ?
C36 C37 H37 126.3 . . ?
C8 C7 N2 100.6(2) . . ?
C8 C7 C12 121.24(19) . . ?
N2 C7 C12 138.0(2) . . ?
C8 C7 N1' 140.2(2) . . ?
C12 C7 N1' 98.5(2) . . ?
N7 C36 C37 109.84(15) . . ?
N7 C36 C35 123.65(17) . . ?
C37 C36 C35 126.50(16) . . ?
C46 C45 C44 105.22(16) . . ?
C46 C45 H45 127.4 . . ?
C44 C45 H45 127.4 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N15 C46 C45 106.60(15) . . ?
N15 C46 H46 126.7 . . ?
C45 C46 H46 126.7 . . ?
O4 C24 C23 119.65(18) . . ?
O4 C24 C19 123.46(18) . . ?
C23 C24 C19 116.83(17) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O2 C12 C11 120.1(2) . . ?
O2 C12 C7 122.9(2) . . ?
C11 C12 C7 116.93(17) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N17 C51 C52 178.5(2) . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C10 C11 C12 121.07(19) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C14 C15 C16 120.90(19) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C11 C10 C9 121.1(2) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
N4 C19 C20 103.4(2) . . ?
N4 C19 C24 136.0(2) . . ?
C20 C19 C24 120.42(18) . . ?
C20 C19 N3' 142.3(2) . . ?
C24 C19 N3' 97.1(2) . . ?
N4 N3 C18 113.4(2) . . ?
N4 N3 Fe1 129.1(3) . . ?
C18 N3 Fe1 117.51(19) . . ?
C4 C5 C6 120.20(19) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C22 C23 C24 121.33(19) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C17 C16 C15 119.61(19) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C23 C22 C21 121.4(2) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C16 C17 C18 120.16(19) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C9 C8 C7 120.47(19) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C2 C3 C4 121.0(2) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C8 C9 C10 119.2(2) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C5 C4 C3 119.62(19) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C20 C21 C22 119.1(2) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
N3 N4 C19 113.4(2) . . ?
C21 C20 C19 120.9(2) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
N18 C53 C54 178.7(4) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N1' N2' C6 112.5(3) . . ?
N1 N2 C7 112.0(3) . . ?
N2 N1 C6 112.9(3) . . ?
N2 N1 Fe1 128.1(3) . . ?
C6 N1 Fe1 118.8(2) . . ?
N2' N1' C7 110.7(3) . . ?
N2' N1' Fe1 126.3(4) . . ?
C7 N1' Fe1 122.9(3) . . ?
N3' N4' C18 110.4(3) . . ?
N4' N3' C19 110.1(3) . . ?
N4' N3' Fe1 126.2(4) . . ?
C19 N3' Fe1 123.6(3) . . ?

_refine_diff_density_max         0.559
_refine_diff_density_min         -0.943
_refine_diff_density_rms         0.083


_exptl_crystal_preparation       'Magnetic properties'
