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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_tb65_rt
_database_code_depnum_ccdc_archive 'CCDC 1843550'
_audit_update_record             
;
2018-08-17 deposited with the CCDC.
2018-08-20 downloaded from the CCDC.
;
_audit_creation_date             2017-05-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C30 H34 Fe N4 O2), 2(Cl), 2(O)'
_chemical_formula_sum            'C30 H36 Cl Fe N4 O3'
_chemical_formula_weight         591.94
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/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                   19.4013(19)
_cell_length_b                   20.567(2)
_cell_length_c                   16.0495(17)
_cell_angle_alpha                90
_cell_angle_beta                 106.500(7)
_cell_angle_gamma                90
_cell_volume                     6140.4(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4911
_cell_measurement_temperature    293
_cell_measurement_theta_max      50.4
_cell_measurement_theta_min      2.4
_shelx_estimated_absorpt_T_max   0.689
_shelx_estimated_absorpt_T_min   0.482
_exptl_absorpt_coefficient_mu    5.024
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.370
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2488
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1125
_diffrn_reflns_av_unetI/netI     0.1256
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            37060
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        50.4
_diffrn_reflns_theta_max         50.4
_diffrn_reflns_theta_min         2.2
_diffrn_ambient_temperature      293
_diffrn_detector                 'Image plate'
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
scan:
	Number of images: 62
	           Slice: 21.0000 - 176.0000
	     Image width: 2.5000
	        Exp time: 60.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 180.0000
	             XTD: 127.4000
	          2theta: 0.0000
scan:
	Number of images: 72
	           Slice: 20.0000 - 200.0000
	     Image width: 2.5000
	        Exp time: 60.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 0.0000
	             Phi: 0.0000
	             XTD: 127.4000
	          2theta: 0.0000
scan:
	Number of images: 48
	           Slice: 50.0000 - 170.0000
	     Image width: 2.5000
	        Exp time: 60.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 90.0000
	             XTD: 127.4000
	          2theta: 0.0000
scan:
	Number of images: 68
	           Slice: 24.0000 - 194.0000
	     Image width: 2.5000
	        Exp time: 60.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 0.0000
	             XTD: 127.4000
	          2theta: 0.0000
scan:
	Number of images: 36
	           Slice: 87.0000 - 177.0000
	     Image width: 2.5000
	        Exp time: 60.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 270.0000
	             XTD: 127.4000
	          2theta: 0.0000
;
_diffrn_measurement_device       
;
Crystal Goniometer
;
_diffrn_measurement_device_type  'Rigaku Spider'
_diffrn_measurement_method       ω-scans
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       FS_PROCESS
_diffrn_orient_matrix_UB_11      -0.013830
_diffrn_orient_matrix_UB_12      -0.046247
_diffrn_orient_matrix_UB_13      -0.014776
_diffrn_orient_matrix_UB_21      -0.000906
_diffrn_orient_matrix_UB_22      0.011271
_diffrn_orient_matrix_UB_23      -0.050347
_diffrn_orient_matrix_UB_31      0.063488
_diffrn_orient_matrix_UB_32      -0.009913
_diffrn_orient_matrix_UB_33      0.011691
_diffrn_radiation_monochromator  'Rigaku VariMax-HF Confocal Optical System'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Rigaku MM007 rotating anode'
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_diffrn_special_details          
;
 ?
;
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3159
_reflns_number_total             6388
_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       'FSProcess in Process-Auto (Rigaku, 1998)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'FSProcess in Process-Auto (Rigaku, 1998)'
_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    'SHELXS97 (Sheldrick, 2008)'
_refine_diff_density_max         0.801
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     707
_refine_ls_number_reflns         6388
_refine_ls_number_restraints     121
_refine_ls_R_factor_all          0.1946
_refine_ls_R_factor_gt           0.0982
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1487P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2237
_refine_ls_wR_factor_ref         0.2708
_refine_special_details          
;
The data quality was mediocre despite extensive screening of individual crystals and the use of an intense X-ray source and a highly sensitive detector. Only data with I > 2sigma(I) were used in the refinement, which extended to a resolution of 0.90 angstrom. The H atoms of the water solvate were not added to the model since no evidence for their location could be found on the Fourier map. Despite these limitations, structure solution and refinement proceeded smoothly with recourse necessary only to a small number of distance and rigid bond restraints listed in both the _olex2_refinement_description and the .ins file below. The limited data quality led to CheckCif alerts regarding the low resolution and precision on the C-C bonds, however, as noted above, this stems from the low crystallinity intrinsic to this compound. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl2-O5 \\sim Cl1-O6
 with sigma of 0.02
3. Rigid bond restraints
 C6, C21, C36, C4, C1, C5, C12, C35, C2, C10, C26, C56, C31, C11, C34, C40,
 C39, C41, C51, C32, C50, C17, C16, C14, C18, C20, C29, C7, C9, C25, C24, C46,
 C8, C13, C27, C19, C42, C33, C37, C3, C28, C55, C23, C59, C22, C49, C43, C15,
 C44, C54, C58, C53, C48, C52, C38, C47, C57, C60, C45, C30
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4.a Ternary CH refined with riding coordinates:
 N8(H8A), N4(H4), N2(H2), N6(H6)
4.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C14(H14A,H14B), C29(H29A,H29B), C13(H13A,H13B), C27(H27A,
 H27B), C42(H42A,H42B), C28(H28A,H28B), C59(H59A,H59B), C43(H43A,H43B),
 C44(H44A,H44B), C58(H58A,H58B), C57(H57A,H57B)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2A), C10(H10), C26(H26), C56(H56), C11(H11), C40(H40), C39(H39), C41(H41),
  C32(H32), C17(H17), C18(H18), C7(H7), C9(H9), C25(H25), C24(H24), C8(H8),
 C33(H33), C37(H37), C3(H3), C55(H55), C23(H23), C22(H22), C54(H54), C53(H53),
 C48(H48), C52(H52), C38(H38), C47(H47)
4.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C60(H60A,H60B,H60C), C45(H45A,H45B,H45C), C30(H30A,H30B,
 H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.98451(7) 0.25497(8) 0.82401(10) 0.0827(7) Uani 1 1 d . . . . .
Fe2 Fe 0.49992(8) 0.27122(8) 0.16566(10) 0.0887(7) Uani 1 1 d . . . . .
Cl1 Cl 0.82491(15) 0.10461(15) 0.7554(2) 0.1425(13) Uani 1 1 d D . . . .
O1 O 1.0649(3) 0.2685(3) 0.9185(5) 0.087(2) Uani 1 1 d . . . . .
O2 O 0.9948(3) 0.3329(3) 0.7714(4) 0.093(2) Uani 1 1 d . . . . .
O3 O 0.4119(3) 0.2714(3) 0.0789(5) 0.096(2) Uani 1 1 d . . . . .
O4 O 0.4846(3) 0.3547(3) 0.2022(4) 0.099(2) Uani 1 1 d . . . . .
N3 N 1.0451(4) 0.2096(5) 0.7675(5) 0.089(3) Uani 1 1 d . . . . .
N7 N 0.4521(4) 0.2324(4) 0.2421(6) 0.091(3) Uani 1 1 d . . . . .
N5 N 0.5461(4) 0.3134(4) 0.0891(6) 0.090(3) Uani 1 1 d . . . . .
N8 N 0.5138(4) 0.1797(4) 0.1317(6) 0.097(3) Uani 1 1 d . . . . .
H8A H 0.5627 0.1669 0.1644 0.116 Uiso 1 1 calc R . . . .
N4 N 0.9732(4) 0.1669(4) 0.8725(5) 0.091(3) Uani 1 1 d . . . . .
H4 H 0.9291 0.1479 0.8346 0.109 Uiso 1 1 calc R . . . .
N2 N 0.8916(4) 0.2413(4) 0.7257(6) 0.092(3) Uani 1 1 d . . . . .
H2 H 0.8726 0.1985 0.7345 0.110 Uiso 1 1 calc R . . . .
N1 N 0.9223(5) 0.3012(5) 0.8787(6) 0.088(3) Uani 1 1 d . . . . .
N6 N 0.5992(4) 0.2710(4) 0.2534(6) 0.094(3) Uani 1 1 d . . . . .
H6 H 0.6196 0.2274 0.2539 0.113 Uiso 1 1 calc R . . . .
C6 C 1.0162(6) 0.3544(5) 0.9892(6) 0.080(3) Uani 1 1 d . U . . .
C21 C 1.0970(5) 0.3026(5) 0.7195(6) 0.081(3) Uani 1 1 d . U . . .
C36 C 0.4391(5) 0.3600(5) -0.0075(6) 0.077(3) Uani 1 1 d . U . . .
C4 C 1.1053(6) 0.4232(5) 1.0918(7) 0.088(3) Uani 1 1 d . U . . .
C1 C 1.0726(5) 0.3190(5) 0.9703(7) 0.079(3) Uani 1 1 d . U . . .
C5 C 1.0327(6) 0.4082(5) 1.0492(6) 0.082(3) Uani 1 1 d . U . . .
C12 C 0.8480(5) 0.2926(5) 0.8371(6) 0.092(3) Uani 1 1 d . U . . .
H12A H 0.8204 0.3284 0.8506 0.110 Uiso 1 1 calc R . . . .
H12B H 0.8309 0.2523 0.8557 0.110 Uiso 1 1 calc R . . . .
C35 C 0.4112(5) 0.4104(5) -0.0708(6) 0.076(3) Uani 1 1 d . U . . .
C2 C 1.1452(5) 0.3334(5) 1.0189(7) 0.097(3) Uani 1 1 d . U . . .
H2A H 1.1822 0.3076 1.0112 0.116 Uiso 1 1 calc R . . . .
C10 C 0.9795(6) 0.4461(5) 1.0694(6) 0.093(3) Uani 1 1 d . U . . .
H10 H 0.9312 0.4355 1.0466 0.112 Uiso 1 1 calc R . . . .
C26 C 1.0908(5) 0.2354(5) 0.7321(6) 0.084(3) Uani 1 1 d . U . . .
H26 H 1.1216 0.2077 0.7139 0.101 Uiso 1 1 calc R . . . .
C56 C 0.4095(6) 0.2612(5) 0.2782(6) 0.085(3) Uani 1 1 d . U . . .
H56 H 0.3867 0.2356 0.3102 0.102 Uiso 1 1 calc R . . . .
C31 C 0.3936(6) 0.3180(5) 0.0206(8) 0.089(3) Uani 1 1 d . U . . .
C11 C 0.9440(6) 0.3413(6) 0.9404(7) 0.086(3) Uani 1 1 d . U . . .
H11 H 0.9086 0.3649 0.9557 0.103 Uiso 1 1 calc R . . . .
C34 C 0.3349(6) 0.4126(5) -0.1069(7) 0.087(3) Uani 1 1 d . U . . .
C40 C 0.4532(6) 0.4581(5) -0.0947(6) 0.095(3) Uani 1 1 d . U . . .
H40 H 0.5026 0.4585 -0.0685 0.114 Uiso 1 1 calc R . . . .
C39 C 0.4234(6) 0.5037(5) -0.1553(7) 0.098(3) Uani 1 1 d . U . . .
H39 H 0.4528 0.5341 -0.1714 0.117 Uiso 1 1 calc R . . . .
C41 C 0.5148(6) 0.3513(6) 0.0256(8) 0.099(4) Uani 1 1 d . U . . .
H41 H 0.5439 0.3747 -0.0007 0.119 Uiso 1 1 calc R . . . .
C51 C 0.3939(5) 0.3293(6) 0.2735(7) 0.088(3) Uani 1 1 d . U . . .
C32 C 0.3182(5) 0.3217(5) -0.0220(7) 0.104(4) Uani 1 1 d . U . . .
H32 H 0.2874 0.2919 -0.0074 0.125 Uiso 1 1 calc R . . . .
C50 C 0.3390(5) 0.3540(6) 0.3114(7) 0.090(3) Uani 1 1 d . U . . .
C17 C 1.0499(5) 0.4138(5) 0.7117(6) 0.092(3) Uani 1 1 d . U . . .
H17 H 1.0157 0.4425 0.7205 0.111 Uiso 1 1 calc R . . . .
C16 C 1.0484(5) 0.3485(5) 0.7355(6) 0.080(3) Uani 1 1 d . U . . .
C14 C 0.8976(5) 0.2427(5) 0.6348(7) 0.106(4) Uani 1 1 d . U . . .
H14A H 0.9291 0.2079 0.6279 0.127 Uiso 1 1 calc R . . . .
H14B H 0.9194 0.2835 0.6256 0.127 Uiso 1 1 calc R . . . .
C18 C 1.1013(5) 0.4356(5) 0.6757(7) 0.107(3) Uani 1 1 d . U . . .
H18 H 1.1014 0.4792 0.6604 0.128 Uiso 1 1 calc R . . . .
C20 C 1.1548(5) 0.3278(5) 0.6829(7) 0.088(3) Uani 1 1 d . U . . .
C29 C 0.9665(5) 0.1651(5) 0.9642(8) 0.107(4) Uani 1 1 d . U . . .
H29A H 1.0127 0.1763 1.0043 0.129 Uiso 1 1 calc R . . . .
H29B H 0.9323 0.1980 0.9696 0.129 Uiso 1 1 calc R . . . .
C7 C 1.1226(7) 0.4780(6) 1.1489(7) 0.114(4) Uani 1 1 d . U . . .
H7 H 1.1704 0.4886 1.1753 0.137 Uiso 1 1 calc R . . . .
C9 C 0.9993(7) 0.4991(6) 1.1233(8) 0.116(4) Uani 1 1 d . U . . .
H9 H 0.9632 0.5257 1.1320 0.139 Uiso 1 1 calc R . . . .
C25 C 1.2085(5) 0.2878(6) 0.6681(7) 0.106(3) Uani 1 1 d . U . . .
H25 H 1.2095 0.2441 0.6831 0.127 Uiso 1 1 calc R . . . .
C24 C 1.2597(6) 0.3114(7) 0.6319(7) 0.115(4) Uani 1 1 d . U . . .
H24 H 1.2951 0.2842 0.6226 0.139 Uiso 1 1 calc R . . . .
C46 C 0.4320(6) 0.3704(5) 0.2373(7) 0.092(3) Uani 1 1 d . U . . .
C8 C 1.0690(7) 0.5147(6) 1.1647(7) 0.115(4) Uani 1 1 d . U . . .
H8 H 1.0798 0.5497 1.2030 0.138 Uiso 1 1 calc R . . . .
C13 C 0.8409(5) 0.2907(5) 0.7416(7) 0.096(3) Uani 1 1 d . U . . .
H13A H 0.7920 0.2796 0.7094 0.115 Uiso 1 1 calc R . . . .
H13B H 0.8521 0.3331 0.7222 0.115 Uiso 1 1 calc R . . . .
C27 C 1.0418(5) 0.1391(6) 0.7765(8) 0.106(4) Uani 1 1 d . U . . .
H27A H 1.0857 0.1191 0.7713 0.128 Uiso 1 1 calc R . . . .
H27B H 1.0016 0.1214 0.7316 0.128 Uiso 1 1 calc R . . . .
C19 C 1.1548(6) 0.3934(6) 0.6610(7) 0.092(3) Uani 1 1 d . U . . .
C42 C 0.6249(5) 0.3078(5) 0.1250(7) 0.103(3) Uani 1 1 d . U . . .
H42A H 0.6485 0.3409 0.0998 0.124 Uiso 1 1 calc R . . . .
H42B H 0.6407 0.2655 0.1111 0.124 Uiso 1 1 calc R . . . .
C33 C 0.2910(6) 0.3666(6) -0.0817(8) 0.108(4) Uani 1 1 d . U . . .
H33 H 0.2416 0.3677 -0.1075 0.130 Uiso 1 1 calc R . . . .
C37 C 0.3071(6) 0.4614(5) -0.1701(7) 0.111(3) Uani 1 1 d . U . . .
H37 H 0.2577 0.4628 -0.1961 0.133 Uiso 1 1 calc R . . . .
C3 C 1.1620(6) 0.3850(6) 1.0774(7) 0.098(3) Uani 1 1 d . U . . .
H3 H 1.2096 0.3944 1.1066 0.118 Uiso 1 1 calc R . . . .
C28 C 1.0325(6) 0.1259(5) 0.8657(7) 0.109(4) Uani 1 1 d . U . . .
H28A H 1.0215 0.0804 0.8715 0.131 Uiso 1 1 calc R . . . .
H28B H 1.0761 0.1368 0.9108 0.131 Uiso 1 1 calc R . . . .
C55 C 0.2960(6) 0.3164(6) 0.3484(7) 0.114(4) Uani 1 1 d . U . . .
H55 H 0.3016 0.2715 0.3495 0.137 Uiso 1 1 calc R . . . .
C23 C 1.2577(6) 0.3770(7) 0.6094(8) 0.120(4) Uani 1 1 d . U . . .
H23 H 1.2919 0.3938 0.5847 0.144 Uiso 1 1 calc R . . . .
C59 C 0.5065(5) 0.1666(5) 0.0362(8) 0.113(4) Uani 1 1 d . U . . .
H59A H 0.4581 0.1782 0.0027 0.135 Uiso 1 1 calc R . . . .
H59B H 0.5393 0.1952 0.0181 0.135 Uiso 1 1 calc R . . . .
C22 C 1.2071(5) 0.4155(6) 0.6232(7) 0.110(4) Uani 1 1 d . U . . .
H22 H 1.2065 0.4590 0.6071 0.133 Uiso 1 1 calc R . . . .
C49 C 0.3291(6) 0.4210(6) 0.3120(7) 0.104(3) Uani 1 1 d . U . . .
C43 C 0.6435(5) 0.3162(5) 0.2204(7) 0.107(4) Uani 1 1 d . U . . .
H43A H 0.6941 0.3070 0.2466 0.128 Uiso 1 1 calc R . . . .
H43B H 0.6342 0.3606 0.2345 0.128 Uiso 1 1 calc R . . . .
C15 C 0.8257(6) 0.2356(6) 0.5659(7) 0.138(5) Uani 1 1 d . U . . .
H15A H 0.8334 0.2329 0.5095 0.206 Uiso 1 1 calc GR . . . .
H15B H 0.7960 0.2726 0.5680 0.206 Uiso 1 1 calc GR . . . .
H15C H 0.8022 0.1968 0.5768 0.206 Uiso 1 1 calc GR . . . .
C44 C 0.6005(6) 0.2877(6) 0.3438(8) 0.123(4) Uani 1 1 d . U . . .
H44A H 0.5717 0.2564 0.3644 0.147 Uiso 1 1 calc R . . . .
H44B H 0.5791 0.3302 0.3443 0.147 Uiso 1 1 calc R . . . .
C54 C 0.2458(6) 0.3431(7) 0.3833(7) 0.119(4) Uani 1 1 d . U . . .
H54 H 0.2173 0.3163 0.4065 0.143 Uiso 1 1 calc R . . . .
C58 C 0.4641(6) 0.1373(5) 0.1611(7) 0.107(4) Uani 1 1 d . U . . .
H58A H 0.4804 0.0925 0.1652 0.128 Uiso 1 1 calc R . . . .
H58B H 0.4161 0.1394 0.1211 0.128 Uiso 1 1 calc R . . . .
C53 C 0.2374(7) 0.4102(7) 0.3843(9) 0.134(5) Uani 1 1 d . U . . .
H53 H 0.2044 0.4285 0.4096 0.160 Uiso 1 1 calc R . . . .
C48 C 0.3672(6) 0.4631(6) 0.2714(8) 0.127(4) Uani 1 1 d . U . . .
H48 H 0.3571 0.5074 0.2678 0.152 Uiso 1 1 calc R . . . .
C52 C 0.2768(6) 0.4475(6) 0.3489(7) 0.121(4) Uani 1 1 d . U . . .
H52 H 0.2701 0.4923 0.3482 0.146 Uiso 1 1 calc R . . . .
C38 C 0.3485(6) 0.5055(5) -0.1942(8) 0.119(4) Uani 1 1 d . U . . .
H38 H 0.3282 0.5368 -0.2359 0.143 Uiso 1 1 calc R . . . .
C47 C 0.4184(6) 0.4388(5) 0.2378(8) 0.126(4) Uani 1 1 d . U . . .
H47 H 0.4453 0.4671 0.2146 0.151 Uiso 1 1 calc R . . . .
C57 C 0.4642(5) 0.1627(5) 0.2490(7) 0.100(3) Uani 1 1 d . U . . .
H57A H 0.4266 0.1417 0.2682 0.120 Uiso 1 1 calc R . . . .
H57B H 0.5100 0.1534 0.2911 0.120 Uiso 1 1 calc R . . . .
C60 C 0.5209(6) 0.0976(6) 0.0130(8) 0.146(5) Uani 1 1 d . U . . .
H60A H 0.5148 0.0947 -0.0484 0.219 Uiso 1 1 calc GR . . . .
H60B H 0.4878 0.0687 0.0286 0.219 Uiso 1 1 calc GR . . . .
H60C H 0.5692 0.0857 0.0439 0.219 Uiso 1 1 calc GR . . . .
C45 C 0.6755(6) 0.2881(6) 0.4046(8) 0.158(5) Uani 1 1 d . U . . .
H45A H 0.7021 0.3236 0.3898 0.238 Uiso 1 1 calc GR . . . .
H45B H 0.6989 0.2478 0.3994 0.238 Uiso 1 1 calc GR . . . .
H45C H 0.6734 0.2933 0.4632 0.238 Uiso 1 1 calc GR . . . .
C30 C 0.9429(7) 0.1003(5) 0.9908(7) 0.151(5) Uani 1 1 d . U . . .
H30A H 0.8997 0.0865 0.9484 0.226 Uiso 1 1 calc GR . . . .
H30B H 0.9339 0.1045 1.0464 0.226 Uiso 1 1 calc GR . . . .
H30C H 0.9800 0.0686 0.9946 0.226 Uiso 1 1 calc GR . . . .
Cl2 Cl 0.67462(14) 0.13552(14) 0.2350(2) 0.1378(12) Uani 1 1 d D . . . .
O6 O 0.7816(8) 0.0596(7) 0.5510(8) 0.307(7) Uani 1 1 d D . . . .
O5 O 0.6474(5) 0.1030(6) 0.4226(6) 0.239(5) Uani 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.862(7) . ?
Fe1 O2 1.849(7) . ?
Fe1 N3 1.919(8) . ?
Fe1 N4 2.008(8) . ?
Fe1 N2 2.051(8) . ?
Fe1 N1 1.931(8) . ?
Fe2 O3 1.871(7) . ?
Fe2 O4 1.865(7) . ?
Fe2 N7 1.910(8) . ?
Fe2 N5 1.922(8) . ?
Fe2 N8 2.000(9) . ?
Fe2 N6 2.038(8) . ?
O1 C1 1.311(10) . ?
O2 C16 1.361(10) . ?
O3 C31 1.317(10) . ?
O4 C46 1.337(10) . ?
N3 C26 1.294(10) . ?
N3 C27 1.461(11) . ?
N7 C56 1.282(10) . ?
N7 C57 1.452(11) . ?
N5 C41 1.288(10) . ?
N5 C42 1.477(11) . ?
N8 H8A 0.9800 . ?
N8 C59 1.523(12) . ?
N8 C58 1.475(11) . ?
N4 H4 0.9800 . ?
N4 C29 1.515(11) . ?
N4 C28 1.455(11) . ?
N2 H2 0.9800 . ?
N2 C14 1.496(10) . ?
N2 C13 1.485(11) . ?
N1 C12 1.418(10) . ?
N1 C11 1.265(11) . ?
N6 H6 0.9800 . ?
N6 C43 1.464(11) . ?
N6 C44 1.485(12) . ?
C6 C1 1.417(12) . ?
C6 C5 1.442(12) . ?
C6 C11 1.424(13) . ?
C21 C26 1.408(12) . ?
C21 C16 1.408(12) . ?
C21 C20 1.498(12) . ?
C36 C35 1.444(12) . ?
C36 C31 1.397(12) . ?
C36 C41 1.424(12) . ?
C4 C5 1.414(12) . ?
C4 C7 1.431(13) . ?
C4 C3 1.423(13) . ?
C1 C2 1.434(12) . ?
C5 C10 1.403(12) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.500(11) . ?
C35 C34 1.428(12) . ?
C35 C40 1.397(12) . ?
C2 H2A 0.9300 . ?
C2 C3 1.393(12) . ?
C10 H10 0.9300 . ?
C10 C9 1.376(12) . ?
C26 H26 0.9300 . ?
C56 H56 0.9300 . ?
C56 C51 1.431(12) . ?
C31 C32 1.431(12) . ?
C11 H11 0.9300 . ?
C34 C33 1.407(13) . ?
C34 C37 1.420(12) . ?
C40 H40 0.9300 . ?
C40 C39 1.358(12) . ?
C39 H39 0.9300 . ?
C39 C38 1.411(12) . ?
C41 H41 0.9300 . ?
C51 C50 1.459(12) . ?
C51 C46 1.357(12) . ?
C32 H32 0.9300 . ?
C32 C33 1.328(12) . ?
C50 C55 1.389(13) . ?
C50 C49 1.391(13) . ?
C17 H17 0.9300 . ?
C17 C16 1.398(12) . ?
C17 C18 1.361(11) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.521(12) . ?
C18 H18 0.9300 . ?
C18 C19 1.424(12) . ?
C20 C25 1.400(12) . ?
C20 C19 1.394(12) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.510(13) . ?
C7 H7 0.9300 . ?
C7 C8 1.366(13) . ?
C9 H9 0.9300 . ?
C9 C8 1.366(13) . ?
C25 H25 0.9300 . ?
C25 C24 1.375(13) . ?
C24 H24 0.9300 . ?
C24 C23 1.393(14) . ?
C46 C47 1.431(13) . ?
C8 H8 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.518(12) . ?
C19 C22 1.399(12) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.481(12) . ?
C33 H33 0.9300 . ?
C37 H37 0.9300 . ?
C37 C38 1.339(12) . ?
C3 H3 0.9300 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C55 H55 0.9300 . ?
C55 C54 1.370(13) . ?
C23 H23 0.9300 . ?
C23 C22 1.329(14) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C60 1.512(13) . ?
C22 H22 0.9300 . ?
C49 C48 1.411(14) . ?
C49 C52 1.423(13) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.504(13) . ?
C54 H54 0.9300 . ?
C54 C53 1.390(15) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 C57 1.504(12) . ?
C53 H53 0.9300 . ?
C53 C52 1.321(14) . ?
C48 H48 0.9300 . ?
C48 C47 1.354(12) . ?
C52 H52 0.9300 . ?
C38 H38 0.9300 . ?
C47 H47 0.9300 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 N3 88.5(3) . . ?
O1 Fe1 N4 88.7(3) . . ?
O1 Fe1 N2 176.0(3) . . ?
O1 Fe1 N1 92.5(4) . . ?
O2 Fe1 O1 93.9(3) . . ?
O2 Fe1 N3 92.6(3) . . ?
O2 Fe1 N4 175.6(3) . . ?
O2 Fe1 N2 87.3(3) . . ?
O2 Fe1 N1 86.7(3) . . ?
N3 Fe1 N4 83.9(4) . . ?
N3 Fe1 N2 95.3(3) . . ?
N3 Fe1 N1 178.9(4) . . ?
N4 Fe1 N2 90.3(3) . . ?
N1 Fe1 N4 96.7(3) . . ?
N1 Fe1 N2 83.7(4) . . ?
O3 Fe2 N7 88.4(3) . . ?
O3 Fe2 N5 90.9(3) . . ?
O3 Fe2 N8 87.9(3) . . ?
O3 Fe2 N6 176.0(3) . . ?
O4 Fe2 O3 92.2(3) . . ?
O4 Fe2 N7 91.9(4) . . ?
O4 Fe2 N5 86.0(3) . . ?
O4 Fe2 N8 176.7(3) . . ?
O4 Fe2 N6 89.3(3) . . ?
N7 Fe2 N5 177.8(4) . . ?
N7 Fe2 N8 84.8(4) . . ?
N7 Fe2 N6 95.3(4) . . ?
N5 Fe2 N8 97.3(3) . . ?
N5 Fe2 N6 85.5(4) . . ?
N8 Fe2 N6 90.7(3) . . ?
C1 O1 Fe1 123.5(6) . . ?
C16 O2 Fe1 126.3(6) . . ?
C31 O3 Fe2 122.3(6) . . ?
C46 O4 Fe2 124.3(6) . . ?
C26 N3 Fe1 126.6(8) . . ?
C26 N3 C27 120.3(9) . . ?
C27 N3 Fe1 112.7(7) . . ?
C56 N7 Fe2 126.1(8) . . ?
C56 N7 C57 122.2(9) . . ?
C57 N7 Fe2 111.4(7) . . ?
C41 N5 Fe2 125.3(7) . . ?
C41 N5 C42 124.0(9) . . ?
C42 N5 Fe2 109.5(7) . . ?
Fe2 N8 H8A 106.9 . . ?
C59 N8 Fe2 117.4(7) . . ?
C59 N8 H8A 106.9 . . ?
C58 N8 Fe2 108.5(6) . . ?
C58 N8 H8A 106.9 . . ?
C58 N8 C59 109.6(8) . . ?
Fe1 N4 H4 107.0 . . ?
C29 N4 Fe1 116.6(6) . . ?
C29 N4 H4 107.0 . . ?
C28 N4 Fe1 108.6(6) . . ?
C28 N4 H4 107.0 . . ?
C28 N4 C29 110.2(8) . . ?
Fe1 N2 H2 107.2 . . ?
C14 N2 Fe1 116.9(6) . . ?
C14 N2 H2 107.2 . . ?
C13 N2 Fe1 104.7(6) . . ?
C13 N2 H2 107.2 . . ?
C13 N2 C14 113.1(8) . . ?
C12 N1 Fe1 114.1(7) . . ?
C11 N1 Fe1 124.4(8) . . ?
C11 N1 C12 121.1(9) . . ?
Fe2 N6 H6 107.9 . . ?
C43 N6 Fe2 106.6(6) . . ?
C43 N6 H6 107.9 . . ?
C43 N6 C44 111.0(9) . . ?
C44 N6 Fe2 115.2(6) . . ?
C44 N6 H6 107.9 . . ?
C1 C6 C5 120.0(10) . . ?
C1 C6 C11 118.9(10) . . ?
C11 C6 C5 120.6(10) . . ?
C26 C21 C16 122.9(9) . . ?
C26 C21 C20 119.9(9) . . ?
C16 C21 C20 117.0(10) . . ?
C31 C36 C35 121.7(9) . . ?
C31 C36 C41 118.7(10) . . ?
C41 C36 C35 119.6(9) . . ?
C5 C4 C7 120.1(11) . . ?
C5 C4 C3 120.7(11) . . ?
C3 C4 C7 119.1(12) . . ?
O1 C1 C6 126.0(9) . . ?
O1 C1 C2 115.2(9) . . ?
C6 C1 C2 118.3(10) . . ?
C4 C5 C6 119.4(10) . . ?
C10 C5 C6 122.9(10) . . ?
C10 C5 C4 117.6(11) . . ?
N1 C12 H12A 110.6 . . ?
N1 C12 H12B 110.6 . . ?
N1 C12 C13 105.6(8) . . ?
H12A C12 H12B 108.7 . . ?
C13 C12 H12A 110.6 . . ?
C13 C12 H12B 110.6 . . ?
C34 C35 C36 116.5(9) . . ?
C40 C35 C36 124.4(10) . . ?
C40 C35 C34 119.0(10) . . ?
C1 C2 H2A 119.0 . . ?
C3 C2 C1 122.0(10) . . ?
C3 C2 H2A 119.0 . . ?
C5 C10 H10 120.2 . . ?
C9 C10 C5 119.6(11) . . ?
C9 C10 H10 120.2 . . ?
N3 C26 C21 124.2(9) . . ?
N3 C26 H26 117.9 . . ?
C21 C26 H26 117.9 . . ?
N7 C56 H56 117.2 . . ?
N7 C56 C51 125.7(10) . . ?
C51 C56 H56 117.2 . . ?
O3 C31 C36 127.8(10) . . ?
O3 C31 C32 114.2(10) . . ?
C36 C31 C32 117.9(10) . . ?
N1 C11 C6 127.6(11) . . ?
N1 C11 H11 116.2 . . ?
C6 C11 H11 116.2 . . ?
C33 C34 C35 120.2(10) . . ?
C33 C34 C37 122.8(11) . . ?
C37 C34 C35 116.9(10) . . ?
C35 C40 H40 119.4 . . ?
C39 C40 C35 121.3(11) . . ?
C39 C40 H40 119.4 . . ?
C40 C39 H39 119.6 . . ?
C40 C39 C38 120.7(11) . . ?
C38 C39 H39 119.6 . . ?
N5 C41 C36 125.2(10) . . ?
N5 C41 H41 117.4 . . ?
C36 C41 H41 117.4 . . ?
C56 C51 C50 119.2(10) . . ?
C46 C51 C56 119.9(10) . . ?
C46 C51 C50 120.8(11) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 C31 121.6(11) . . ?
C33 C32 H32 119.2 . . ?
C55 C50 C51 125.6(11) . . ?
C55 C50 C49 116.6(11) . . ?
C49 C50 C51 117.8(11) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C18 C17 C16 120.5(10) . . ?
O2 C16 C21 123.4(9) . . ?
O2 C16 C17 114.9(9) . . ?
C17 C16 C21 121.7(10) . . ?
N2 C14 H14A 108.9 . . ?
N2 C14 H14B 108.9 . . ?
N2 C14 C15 113.4(8) . . ?
H14A C14 H14B 107.7 . . ?
C15 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
C17 C18 H18 119.2 . . ?
C17 C18 C19 121.7(11) . . ?
C19 C18 H18 119.2 . . ?
C25 C20 C21 122.7(10) . . ?
C19 C20 C21 119.1(10) . . ?
C19 C20 C25 118.2(10) . . ?
N4 C29 H29A 108.7 . . ?
N4 C29 H29B 108.7 . . ?
H29A C29 H29B 107.6 . . ?
C30 C29 N4 114.4(9) . . ?
C30 C29 H29A 108.7 . . ?
C30 C29 H29B 108.7 . . ?
C4 C7 H7 119.9 . . ?
C8 C7 C4 120.1(13) . . ?
C8 C7 H7 119.9 . . ?
C10 C9 H9 118.2 . . ?
C8 C9 C10 123.6(13) . . ?
C8 C9 H9 118.2 . . ?
C20 C25 H25 119.1 . . ?
C24 C25 C20 121.8(12) . . ?
C24 C25 H25 119.1 . . ?
C25 C24 H24 120.6 . . ?
C25 C24 C23 118.8(12) . . ?
C23 C24 H24 120.6 . . ?
O4 C46 C51 127.1(10) . . ?
O4 C46 C47 113.9(10) . . ?
C51 C46 C47 119.0(11) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 C7 118.7(13) . . ?
C9 C8 H8 120.6 . . ?
N2 C13 C12 108.7(8) . . ?
N2 C13 H13A 109.9 . . ?
N2 C13 H13B 109.9 . . ?
C12 C13 H13A 109.9 . . ?
C12 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
N3 C27 H27A 110.3 . . ?
N3 C27 H27B 110.3 . . ?
N3 C27 C28 106.9(9) . . ?
H27A C27 H27B 108.6 . . ?
C28 C27 H27A 110.3 . . ?
C28 C27 H27B 110.3 . . ?
C20 C19 C18 119.8(10) . . ?
C20 C19 C22 118.5(11) . . ?
C22 C19 C18 121.8(11) . . ?
N5 C42 H42A 110.0 . . ?
N5 C42 H42B 110.0 . . ?
N5 C42 C43 108.5(9) . . ?
H42A C42 H42B 108.4 . . ?
C43 C42 H42A 110.0 . . ?
C43 C42 H42B 110.0 . . ?
C34 C33 H33 119.1 . . ?
C32 C33 C34 121.8(11) . . ?
C32 C33 H33 119.1 . . ?
C34 C37 H37 118.4 . . ?
C38 C37 C34 123.2(12) . . ?
C38 C37 H37 118.4 . . ?
C4 C3 H3 120.4 . . ?
C2 C3 C4 119.1(11) . . ?
C2 C3 H3 120.4 . . ?
N4 C28 C27 106.0(9) . . ?
N4 C28 H28A 110.5 . . ?
N4 C28 H28B 110.5 . . ?
C27 C28 H28A 110.5 . . ?
C27 C28 H28B 110.5 . . ?
H28A C28 H28B 108.7 . . ?
C50 C55 H55 118.8 . . ?
C54 C55 C50 122.3(12) . . ?
C54 C55 H55 118.8 . . ?
C24 C23 H23 119.9 . . ?
C22 C23 C24 120.1(12) . . ?
C22 C23 H23 119.9 . . ?
N8 C59 H59A 108.2 . . ?
N8 C59 H59B 108.2 . . ?
H59A C59 H59B 107.4 . . ?
C60 C59 N8 116.3(10) . . ?
C60 C59 H59A 108.2 . . ?
C60 C59 H59B 108.2 . . ?
C19 C22 H22 118.7 . . ?
C23 C22 C19 122.6(12) . . ?
C23 C22 H22 118.7 . . ?
C50 C49 C48 120.9(11) . . ?
C50 C49 C52 119.9(12) . . ?
C48 C49 C52 119.0(13) . . ?
N6 C43 C42 107.7(9) . . ?
N6 C43 H43A 110.2 . . ?
N6 C43 H43B 110.2 . . ?
C42 C43 H43A 110.2 . . ?
C42 C43 H43B 110.2 . . ?
H43A C43 H43B 108.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N6 C44 H44A 109.1 . . ?
N6 C44 H44B 109.1 . . ?
N6 C44 C45 112.3(9) . . ?
H44A C44 H44B 107.9 . . ?
C45 C44 H44A 109.1 . . ?
C45 C44 H44B 109.1 . . ?
C55 C54 H54 119.9 . . ?
C55 C54 C53 120.2(13) . . ?
C53 C54 H54 119.9 . . ?
N8 C58 H58A 110.6 . . ?
N8 C58 H58B 110.6 . . ?
N8 C58 C57 105.5(9) . . ?
H58A C58 H58B 108.8 . . ?
C57 C58 H58A 110.6 . . ?
C57 C58 H58B 110.6 . . ?
C54 C53 H53 120.4 . . ?
C52 C53 C54 119.2(14) . . ?
C52 C53 H53 120.4 . . ?
C49 C48 H48 120.2 . . ?
C47 C48 C49 119.7(12) . . ?
C47 C48 H48 120.2 . . ?
C49 C52 H52 119.2 . . ?
C53 C52 C49 121.7(14) . . ?
C53 C52 H52 119.2 . . ?
C39 C38 H38 120.6 . . ?
C37 C38 C39 118.8(12) . . ?
C37 C38 H38 120.6 . . ?
C46 C47 H47 119.2 . . ?
C48 C47 C46 121.6(11) . . ?
C48 C47 H47 119.2 . . ?
N7 C57 C58 108.3(9) . . ?
N7 C57 H57A 110.0 . . ?
N7 C57 H57B 110.0 . . ?
C58 C57 H57A 110.0 . . ?
C58 C57 H57B 110.0 . . ?
H57A C57 H57B 108.4 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 O1 C1 C6 28.6(13) . . . . ?
Fe1 O1 C1 C2 -159.2(6) . . . . ?
Fe1 O2 C16 C21 11.9(12) . . . . ?
Fe1 O2 C16 C17 -170.8(6) . . . . ?
Fe1 N3 C26 C21 -8.6(14) . . . . ?
Fe1 N3 C27 C28 -34.8(10) . . . . ?
Fe1 N4 C29 C30 167.9(7) . . . . ?
Fe1 N4 C28 C27 -42.7(9) . . . . ?
Fe1 N2 C14 C15 -177.1(7) . . . . ?
Fe1 N2 C13 C12 -42.4(9) . . . . ?
Fe1 N1 C12 C13 -37.3(10) . . . . ?
Fe1 N1 C11 C6 -8.8(16) . . . . ?
Fe2 O3 C31 C36 23.5(14) . . . . ?
Fe2 O3 C31 C32 -161.1(7) . . . . ?
Fe2 O4 C46 C51 18.8(14) . . . . ?
Fe2 O4 C46 C47 -163.5(7) . . . . ?
Fe2 N7 C56 C51 -5.2(15) . . . . ?
Fe2 N7 C57 C58 -37.7(9) . . . . ?
Fe2 N5 C41 C36 -10.7(16) . . . . ?
Fe2 N5 C42 C43 -39.2(10) . . . . ?
Fe2 N8 C59 C60 177.1(7) . . . . ?
Fe2 N8 C58 C57 -39.6(9) . . . . ?
Fe2 N6 C43 C42 -39.2(9) . . . . ?
Fe2 N6 C44 C45 -178.7(8) . . . . ?
O1 Fe1 O2 C16 68.6(7) . . . . ?
O1 C1 C2 C3 -179.3(9) . . . . ?
O2 Fe1 O1 C1 57.9(7) . . . . ?
O3 Fe2 O4 C46 64.7(7) . . . . ?
O3 C31 C32 C33 179.1(10) . . . . ?
O4 Fe2 O3 C31 53.5(7) . . . . ?
O4 C46 C47 C48 -179.6(10) . . . . ?
N3 Fe1 O1 C1 150.4(7) . . . . ?
N3 Fe1 O2 C16 -20.1(7) . . . . ?
N3 C27 C28 N4 50.1(10) . . . . ?
N7 Fe2 O3 C31 145.3(7) . . . . ?
N7 Fe2 O4 C46 -23.8(8) . . . . ?
N7 C56 C51 C50 174.3(9) . . . . ?
N7 C56 C51 C46 -8.4(16) . . . . ?
N5 Fe2 O3 C31 -32.5(7) . . . . ?
N5 Fe2 O4 C46 155.4(8) . . . . ?
N5 C42 C43 N6 52.2(11) . . . . ?
N8 Fe2 O3 C31 -129.8(7) . . . . ?
N8 C58 C57 N7 50.2(10) . . . . ?
N4 Fe1 O1 C1 -125.6(7) . . . . ?
N2 Fe1 O2 C16 -115.3(7) . . . . ?
N1 Fe1 O1 C1 -29.0(7) . . . . ?
N1 Fe1 O2 C16 160.9(7) . . . . ?
N1 C12 C13 N2 52.6(10) . . . . ?
N6 Fe2 O4 C46 -119.0(8) . . . . ?
C6 C1 C2 C3 -6.4(14) . . . . ?
C6 C5 C10 C9 -176.1(9) . . . . ?
C21 C20 C25 C24 177.9(10) . . . . ?
C21 C20 C19 C18 1.6(15) . . . . ?
C21 C20 C19 C22 -177.1(8) . . . . ?
C36 C35 C34 C33 -1.1(13) . . . . ?
C36 C35 C34 C37 -179.2(8) . . . . ?
C36 C35 C40 C39 179.5(9) . . . . ?
C36 C31 C32 C33 -5.0(16) . . . . ?
C4 C5 C10 C9 5.4(14) . . . . ?
C4 C7 C8 C9 -1.7(18) . . . . ?
C1 C6 C5 C4 -2.9(13) . . . . ?
C1 C6 C5 C10 178.7(9) . . . . ?
C1 C6 C11 N1 -1.4(16) . . . . ?
C1 C2 C3 C4 2.3(15) . . . . ?
C5 C6 C1 O1 178.6(9) . . . . ?
C5 C6 C1 C2 6.6(13) . . . . ?
C5 C6 C11 N1 171.0(10) . . . . ?
C5 C4 C7 C8 2.1(16) . . . . ?
C5 C4 C3 C2 1.6(15) . . . . ?
C5 C10 C9 C8 -5.4(17) . . . . ?
C12 N1 C11 C6 178.8(9) . . . . ?
C35 C36 C31 O3 -178.3(9) . . . . ?
C35 C36 C31 C32 6.4(14) . . . . ?
C35 C36 C41 N5 171.5(10) . . . . ?
C35 C34 C33 C32 2.5(16) . . . . ?
C35 C34 C37 C38 -2.3(16) . . . . ?
C35 C40 C39 C38 2.0(15) . . . . ?
C10 C9 C8 C7 3.4(19) . . . . ?
C26 N3 C27 C28 138.6(9) . . . . ?
C26 C21 C16 O2 5.7(15) . . . . ?
C26 C21 C16 C17 -171.4(9) . . . . ?
C26 C21 C20 C25 -6.5(15) . . . . ?
C26 C21 C20 C19 172.3(9) . . . . ?
C56 N7 C57 C58 137.0(10) . . . . ?
C56 C51 C50 C55 -4.1(15) . . . . ?
C56 C51 C50 C49 175.0(10) . . . . ?
C56 C51 C46 O4 1.2(16) . . . . ?
C56 C51 C46 C47 -176.4(10) . . . . ?
C31 C36 C35 C34 -3.5(13) . . . . ?
C31 C36 C35 C40 173.0(9) . . . . ?
C31 C36 C41 N5 -10.4(16) . . . . ?
C31 C32 C33 C34 0.6(17) . . . . ?
C11 N1 C12 C13 135.8(10) . . . . ?
C11 C6 C1 O1 -9.0(15) . . . . ?
C11 C6 C1 C2 179.0(9) . . . . ?
C11 C6 C5 C4 -175.1(9) . . . . ?
C11 C6 C5 C10 6.4(14) . . . . ?
C34 C35 C40 C39 -4.2(14) . . . . ?
C34 C37 C38 C39 0.1(17) . . . . ?
C40 C35 C34 C33 -177.7(9) . . . . ?
C40 C35 C34 C37 4.2(13) . . . . ?
C40 C39 C38 C37 0.1(17) . . . . ?
C41 N5 C42 C43 128.7(11) . . . . ?
C41 C36 C35 C34 174.5(9) . . . . ?
C41 C36 C35 C40 -9.0(14) . . . . ?
C41 C36 C31 O3 3.6(15) . . . . ?
C41 C36 C31 C32 -171.6(9) . . . . ?
C51 C50 C55 C54 179.6(10) . . . . ?
C51 C50 C49 C48 4.6(16) . . . . ?
C51 C50 C49 C52 -179.4(9) . . . . ?
C51 C46 C47 C48 -1.8(17) . . . . ?
C50 C51 C46 O4 178.4(9) . . . . ?
C50 C51 C46 C47 0.8(15) . . . . ?
C50 C55 C54 C53 -1.3(18) . . . . ?
C50 C49 C48 C47 -5.6(18) . . . . ?
C50 C49 C52 C53 1.0(18) . . . . ?
C17 C18 C19 C20 0.7(16) . . . . ?
C17 C18 C19 C22 179.3(10) . . . . ?
C16 C21 C26 N3 -7.2(16) . . . . ?
C16 C21 C20 C25 176.8(9) . . . . ?
C16 C21 C20 C19 -4.4(14) . . . . ?
C16 C17 C18 C19 0.0(16) . . . . ?
C14 N2 C13 C12 -170.8(8) . . . . ?
C18 C17 C16 O2 179.5(8) . . . . ?
C18 C17 C16 C21 -3.2(15) . . . . ?
C18 C19 C22 C23 179.6(11) . . . . ?
C20 C21 C26 N3 176.2(9) . . . . ?
C20 C21 C16 O2 -177.6(8) . . . . ?
C20 C21 C16 C17 5.2(14) . . . . ?
C20 C25 C24 C23 -0.1(18) . . . . ?
C20 C19 C22 C23 -1.7(17) . . . . ?
C29 N4 C28 C27 -171.6(8) . . . . ?
C7 C4 C5 C6 177.5(9) . . . . ?
C7 C4 C5 C10 -3.9(14) . . . . ?
C7 C4 C3 C2 -177.3(9) . . . . ?
C25 C20 C19 C18 -179.6(9) . . . . ?
C25 C20 C19 C22 1.7(15) . . . . ?
C25 C24 C23 C22 0.2(19) . . . . ?
C24 C23 C22 C19 0.8(19) . . . . ?
C46 C51 C50 C55 178.7(10) . . . . ?
C46 C51 C50 C49 -2.3(15) . . . . ?
C13 N2 C14 C15 -55.4(11) . . . . ?
C27 N3 C26 C21 178.9(9) . . . . ?
C19 C20 C25 C24 -0.9(16) . . . . ?
C42 N5 C41 C36 -176.8(9) . . . . ?
C33 C34 C37 C38 179.7(11) . . . . ?
C37 C34 C33 C32 -179.5(11) . . . . ?
C3 C4 C5 C6 -1.3(14) . . . . ?
C3 C4 C5 C10 177.2(9) . . . . ?
C3 C4 C7 C8 -179.0(10) . . . . ?
C28 N4 C29 C30 -67.8(11) . . . . ?
C55 C50 C49 C48 -176.3(10) . . . . ?
C55 C50 C49 C52 -0.3(16) . . . . ?
C55 C54 C53 C52 2(2) . . . . ?
C59 N8 C58 C57 -169.0(8) . . . . ?
C49 C50 C55 C54 0.5(16) . . . . ?
C49 C48 C47 C46 4.1(18) . . . . ?
C43 N6 C44 C45 -57.4(12) . . . . ?
C44 N6 C43 C42 -165.4(8) . . . . ?
C54 C53 C52 C49 -2(2) . . . . ?
C58 N8 C59 C60 -58.5(11) . . . . ?
C48 C49 C52 C53 177.0(12) . . . . ?
C52 C49 C48 C47 178.4(11) . . . . ?
C57 N7 C56 C51 -179.1(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

####################################################################### 
# 
# 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_tb65lt
_database_code_depnum_ccdc_archive 'CCDC 1843551'
_audit_update_record             
;
2018-08-17 deposited with the CCDC.
2018-08-20 downloaded from the CCDC.
;
_audit_creation_date             2017-05-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C30 H34 Fe N4 O2), 2(Cl), 2(H2 O)'
_chemical_formula_sum            'C30 H36 Cl Fe N4 O3'
_chemical_formula_weight         591.94
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/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                   19.2723(14)
_cell_length_b                   20.5184(9)
_cell_length_c                   15.9246(8)
_cell_angle_alpha                90
_cell_angle_beta                 106.818(7)
_cell_angle_gamma                90
_cell_volume                     6027.8(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9500
_cell_measurement_temperature    123
_cell_measurement_theta_max      58.9
_cell_measurement_theta_min      2.2
_shelx_estimated_absorpt_T_max   0.685
_shelx_estimated_absorpt_T_min   0.477
_exptl_absorpt_coefficient_mu    5.118
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.496
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2488
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0930
_diffrn_reflns_av_unetI/netI     0.0810
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            38508
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        58.9
_diffrn_reflns_theta_max         58.9
_diffrn_reflns_theta_min         2.2
_diffrn_ambient_temperature      123
_diffrn_detector                 'Image plate'
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
scan:
	Number of images: 78
	           Slice: 20.0000 - 200.0000
	     Image width: 2.3000
	        Exp time: 60.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 180.0000
	             XTD: 127.4000
	          2theta: 0.0000
scan:
	Number of images: 78
	           Slice: 20.0000 - 200.0000
	     Image width: 2.3000
	        Exp time: 60.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 0.0000
	             XTD: 127.4000
	          2theta: 0.0000
scan:
	Number of images: 78
	           Slice: 20.0000 - 200.0000
	     Image width: 2.3000
	        Exp time: 60.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 90.0000
	             XTD: 127.4000
	          2theta: 0.0000
scan:
	Number of images: 78
	           Slice: 20.0000 - 200.0000
	     Image width: 2.3000
	        Exp time: 60.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 270.0000
	             XTD: 127.4000
	          2theta: 0.0000
;
_diffrn_measurement_device       
;
Crystal Goniometer
;
_diffrn_measurement_device_type  'Rigaku RAXIS conversion'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       FS_PROCESS
_diffrn_orient_matrix_UB_11      -0.001455
_diffrn_orient_matrix_UB_12      -0.011927
_diffrn_orient_matrix_UB_13      -0.050645
_diffrn_orient_matrix_UB_21      0.012611
_diffrn_orient_matrix_UB_22      -0.046423
_diffrn_orient_matrix_UB_23      0.015265
_diffrn_orient_matrix_UB_31      -0.064362
_diffrn_orient_matrix_UB_32      -0.008827
_diffrn_orient_matrix_UB_33      -0.011850
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Rigaku MM007 rotating anode'
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_diffrn_special_details          
;
 ?
;
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4912
_reflns_number_total             7313
_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       'FSProcess in Process-Auto (Rigaku, 1998)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'FSProcess in Process-Auto (Rigaku, 1998)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       0.00018(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     714
_refine_ls_number_reflns         7313
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0666
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1040P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1694
_refine_ls_wR_factor_ref         0.1900
_refine_special_details          
;
The data quality was mediocre despite extensive screening of individual crystals and the use of an intense X-ray source and a highly sensitive detector. Only data with I > 2sigma(I) were used in the refinement, which extended to a resolution of 0.95 angstrom. Despite these limitations, structure solution and refinement proceeded smoothly with recourse necessary only to the restraints listed in both the _olex2_refinement_description and the .ins file below. The limited data quality led to a CheckCif alert regarding the low resolution, however, as noted above, this stems from the low crystallinity intrinsic to this compound.  
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O6(H6A,H6B), O5(H5A,H5B)
2.b Ternary CH refined with riding coordinates:
 N8(H8A), N4(H4), N2(H2), N6(H6)
2.c Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C14(H14A,H14B), C29(H29A,H29B), C13(H13A,H13B), C27(H27A,
 H27B), C42(H42A,H42B), C28(H28A,H28B), C59(H59A,H59B), C43(H43A,H43B),
 C44(H44A,H44B), C58(H58A,H58B), C57(H57A,H57B)
2.d Aromatic/amide H refined with riding coordinates:
 C2(H2A), C10(H10), C26(H26), C56(H56), C11(H11), C40(H40), C39(H39), C41(H41),
  C32(H32), C17(H17), C18(H18), C7(H7), C9(H9), C25(H25), C24(H24), C8(H8),
 C33(H33), C37(H37), C3(H3), C55(H55), C23(H23), C22(H22), C54(H54), C53(H53),
 C48(H48), C52(H52), C38(H38), C47(H47)
2.e Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C60(H60A,H60B,H60C), C45(H45A,H45B,H45C), C30(H30A,H30B,
 H30C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.98612(4) 0.25428(4) 0.82357(6) 0.0614(3) Uani 1 1 d . . . . .
Fe2 Fe 0.49998(4) 0.27014(4) 0.16106(6) 0.0651(3) Uani 1 1 d . . . . .
Cl1 Cl 0.82651(8) 0.10242(7) 0.75075(10) 0.0869(5) Uani 1 1 d . . . . .
O1 O 1.06610(17) 0.26976(17) 0.9205(2) 0.0620(10) Uani 1 1 d . . . . .
O2 O 0.99656(18) 0.33265(16) 0.7687(2) 0.0633(10) Uani 1 1 d . . . . .
O3 O 0.41098(19) 0.26992(17) 0.0743(2) 0.0676(10) Uani 1 1 d . . . . .
O4 O 0.48453(19) 0.35458(17) 0.1967(2) 0.0713(11) Uani 1 1 d . . . . .
N3 N 1.0484(2) 0.2083(2) 0.7688(3) 0.0588(12) Uani 1 1 d . . . . .
N7 N 0.4531(2) 0.2311(2) 0.2392(3) 0.0659(13) Uani 1 1 d . . . . .
N5 N 0.5467(2) 0.3121(2) 0.0837(3) 0.0633(12) Uani 1 1 d . . . . .
N8 N 0.5145(2) 0.1771(2) 0.1261(3) 0.0661(13) Uani 1 1 d . . . . .
H8A H 0.5651 0.1643 0.1591 0.079 Uiso 1 1 calc R . . . .
N4 N 0.9751(2) 0.1654(2) 0.8751(3) 0.0607(12) Uani 1 1 d . . . . .
H4 H 0.9305 0.1450 0.8355 0.073 Uiso 1 1 calc R . . . .
N2 N 0.8940(2) 0.2389(2) 0.7234(3) 0.0613(12) Uani 1 1 d . . . . .
H2 H 0.8747 0.1951 0.7329 0.074 Uiso 1 1 calc R . . . .
N1 N 0.9230(2) 0.3002(2) 0.8773(3) 0.0577(12) Uani 1 1 d . . . . .
N6 N 0.6003(2) 0.2710(2) 0.2487(3) 0.0676(13) Uani 1 1 d . . . . .
H6 H 0.6209 0.2262 0.2501 0.081 Uiso 1 1 calc R . . . .
C6 C 1.0154(3) 0.3552(3) 0.9896(4) 0.0578(14) Uani 1 1 d . . . . .
C21 C 1.0990(3) 0.3036(3) 0.7176(3) 0.0622(15) Uani 1 1 d . . . . .
C36 C 0.4380(3) 0.3590(3) -0.0123(3) 0.0586(14) Uani 1 1 d . . . . .
C4 C 1.1032(3) 0.4260(3) 1.0945(4) 0.0622(15) Uani 1 1 d . . . . .
C1 C 1.0734(3) 0.3192(3) 0.9754(4) 0.0612(15) Uani 1 1 d . . . . .
C5 C 1.0299(3) 0.4090(3) 1.0498(3) 0.0591(15) Uani 1 1 d . . . . .
C12 C 0.8464(3) 0.2907(3) 0.8304(4) 0.0675(16) Uani 1 1 d . . . . .
H12A H 0.8170 0.3271 0.8429 0.081 Uiso 1 1 calc R . . . .
H12B H 0.8286 0.2494 0.8488 0.081 Uiso 1 1 calc R . . . .
C35 C 0.4073(3) 0.4103(3) -0.0735(4) 0.0612(15) Uani 1 1 d . . . . .
C2 C 1.1455(3) 0.3359(3) 1.0242(4) 0.0650(15) Uani 1 1 d . . . . .
H2A H 1.1845 0.3099 1.0179 0.078 Uiso 1 1 calc R . . . .
C10 C 0.9744(3) 0.4473(3) 1.0686(3) 0.0616(15) Uani 1 1 d . . . . .
H10 H 0.9250 0.4363 1.0427 0.074 Uiso 1 1 calc R . . . .
C26 C 1.0935(3) 0.2346(3) 0.7335(4) 0.0648(16) Uani 1 1 d . . . . .
H26 H 1.1260 0.2063 0.7163 0.078 Uiso 1 1 calc R . . . .
C56 C 0.4097(3) 0.2607(3) 0.2756(4) 0.0695(17) Uani 1 1 d . . . . .
H56 H 0.3865 0.2347 0.3088 0.083 Uiso 1 1 calc R . . . .
C31 C 0.3906(3) 0.3161(3) 0.0149(4) 0.0637(15) Uani 1 1 d . . . . .
C11 C 0.9430(3) 0.3412(3) 0.9408(4) 0.0631(16) Uani 1 1 d . . . . .
H11 H 0.9058 0.3642 0.9565 0.076 Uiso 1 1 calc R . . . .
C34 C 0.3306(3) 0.4124(3) -0.1141(4) 0.0647(15) Uani 1 1 d . . . . .
C40 C 0.4492(3) 0.4588(3) -0.0991(3) 0.0631(15) Uani 1 1 d . . . . .
H40 H 0.5004 0.4583 -0.0752 0.076 Uiso 1 1 calc R . . . .
C39 C 0.4177(3) 0.5062(3) -0.1572(4) 0.0710(16) Uani 1 1 d . . . . .
H39 H 0.4471 0.5391 -0.1716 0.085 Uiso 1 1 calc R . . . .
C41 C 0.5155(3) 0.3503(3) 0.0202(4) 0.0639(15) Uani 1 1 d . . . . .
H41 H 0.5452 0.3743 -0.0071 0.077 Uiso 1 1 calc R . . . .
C51 C 0.3937(3) 0.3292(3) 0.2701(3) 0.0644(15) Uani 1 1 d . . . . .
C32 C 0.3151(3) 0.3199(3) -0.0280(4) 0.0660(16) Uani 1 1 d . . . . .
H32 H 0.2837 0.2890 -0.0135 0.079 Uiso 1 1 calc R . . . .
C50 C 0.3396(3) 0.3567(3) 0.3078(4) 0.0665(15) Uani 1 1 d . . . . .
C17 C 1.0508(3) 0.4140(3) 0.7080(3) 0.0652(15) Uani 1 1 d . . . . .
H17 H 1.0159 0.4435 0.7177 0.078 Uiso 1 1 calc R . . . .
C16 C 1.0491(3) 0.3485(3) 0.7342(3) 0.0634(15) Uani 1 1 d . . . . .
C14 C 0.9020(3) 0.2393(3) 0.6333(4) 0.0692(16) Uani 1 1 d . . . . .
H14A H 0.9339 0.2028 0.6277 0.083 Uiso 1 1 calc R . . . .
H14B H 0.9260 0.2804 0.6246 0.083 Uiso 1 1 calc R . . . .
C18 C 1.1008(3) 0.4367(3) 0.6692(3) 0.0699(16) Uani 1 1 d . . . . .
H18 H 1.0999 0.4812 0.6522 0.084 Uiso 1 1 calc R . . . .
C20 C 1.1551(3) 0.3277(3) 0.6789(3) 0.0633(15) Uani 1 1 d . . . . .
C29 C 0.9670(3) 0.1640(3) 0.9662(3) 0.0658(16) Uani 1 1 d . . . . .
H29A H 0.9324 0.1984 0.9711 0.079 Uiso 1 1 calc R . . . .
H29B H 1.0144 0.1743 1.0087 0.079 Uiso 1 1 calc R . . . .
C7 C 1.1191(3) 0.4813(3) 1.1502(4) 0.0701(16) Uani 1 1 d . . . . .
H7 H 1.1681 0.4934 1.1769 0.084 Uiso 1 1 calc R . . . .
C9 C 0.9921(3) 0.4997(3) 1.1235(4) 0.0707(17) Uani 1 1 d . . . . .
H9 H 0.9543 0.5253 1.1336 0.085 Uiso 1 1 calc R . . . .
C25 C 1.2109(3) 0.2876(3) 0.6651(4) 0.0734(17) Uani 1 1 d . . . . .
H25 H 1.2130 0.2430 0.6814 0.088 Uiso 1 1 calc R . . . .
C24 C 1.2620(3) 0.3121(3) 0.6287(4) 0.0741(17) Uani 1 1 d . . . . .
H24 H 1.2992 0.2845 0.6210 0.089 Uiso 1 1 calc R . . . .
C46 C 0.4328(3) 0.3719(3) 0.2310(4) 0.0713(16) Uani 1 1 d . . . . .
C8 C 1.0649(4) 0.5171(3) 1.1658(4) 0.0737(17) Uani 1 1 d . . . . .
H8 H 1.0756 0.5533 1.2046 0.088 Uiso 1 1 calc R . . . .
C13 C 0.8408(3) 0.2887(3) 0.7348(4) 0.0687(16) Uani 1 1 d . . . . .
H13A H 0.7911 0.2765 0.7002 0.082 Uiso 1 1 calc R . . . .
H13B H 0.8524 0.3319 0.7147 0.082 Uiso 1 1 calc R . . . .
C27 C 1.0460(3) 0.1381(3) 0.7784(4) 0.0666(16) Uani 1 1 d . . . . .
H27A H 1.0913 0.1180 0.7731 0.080 Uiso 1 1 calc R . . . .
H27B H 1.0046 0.1195 0.7325 0.080 Uiso 1 1 calc R . . . .
C19 C 1.1545(3) 0.3934(3) 0.6540(4) 0.0653(15) Uani 1 1 d . . . . .
C42 C 0.6252(3) 0.3062(3) 0.1153(4) 0.0750(17) Uani 1 1 d . . . . .
H42A H 0.6485 0.3397 0.0879 0.090 Uiso 1 1 calc R . . . .
H42B H 0.6408 0.2626 0.1009 0.090 Uiso 1 1 calc R . . . .
C33 C 0.2863(3) 0.3659(3) -0.0887(4) 0.0665(16) Uani 1 1 d . . . . .
H33 H 0.2353 0.3670 -0.1149 0.080 Uiso 1 1 calc R . . . .
C37 C 0.2995(3) 0.4615(3) -0.1744(4) 0.0740(17) Uani 1 1 d . . . . .
H37 H 0.2485 0.4629 -0.2000 0.089 Uiso 1 1 calc R . . . .
C3 C 1.1603(3) 0.3877(3) 1.0793(4) 0.0660(16) Uani 1 1 d . . . . .
H3 H 1.2093 0.3987 1.1082 0.079 Uiso 1 1 calc R . . . .
C28 C 1.0375(3) 0.1255(3) 0.8688(4) 0.0705(16) Uani 1 1 d . . . . .
H28A H 1.0281 0.0787 0.8760 0.085 Uiso 1 1 calc R . . . .
H28B H 1.0820 0.1383 0.9149 0.085 Uiso 1 1 calc R . . . .
C55 C 0.2960(3) 0.3168(3) 0.3456(3) 0.0700(16) Uani 1 1 d . . . . .
H55 H 0.3013 0.2708 0.3459 0.084 Uiso 1 1 calc R . . . .
C23 C 1.2597(3) 0.3773(3) 0.6029(4) 0.0775(18) Uani 1 1 d . . . . .
H23 H 1.2944 0.3936 0.5762 0.093 Uiso 1 1 calc R . . . .
C59 C 0.5058(3) 0.1653(3) 0.0320(4) 0.0774(18) Uani 1 1 d . . . . .
H59A H 0.5398 0.1941 0.0133 0.093 Uiso 1 1 calc R . . . .
H59B H 0.4561 0.1781 -0.0019 0.093 Uiso 1 1 calc R . . . .
C22 C 1.2075(3) 0.4173(3) 0.6163(4) 0.0747(17) Uani 1 1 d . . . . .
H22 H 1.2067 0.4619 0.6000 0.090 Uiso 1 1 calc R . . . .
C49 C 0.3277(3) 0.4240(3) 0.3072(4) 0.0735(17) Uani 1 1 d . . . . .
C43 C 0.6460(3) 0.3157(3) 0.2139(4) 0.0709(16) Uani 1 1 d . . . . .
H43A H 0.6979 0.3055 0.2405 0.085 Uiso 1 1 calc R . . . .
H43B H 0.6375 0.3614 0.2281 0.085 Uiso 1 1 calc R . . . .
C15 C 0.8300(3) 0.2333(3) 0.5613(4) 0.0838(19) Uani 1 1 d . . . . .
H15A H 0.8393 0.2292 0.5042 0.126 Uiso 1 1 calc GR . . . .
H15B H 0.8005 0.2722 0.5615 0.126 Uiso 1 1 calc GR . . . .
H15C H 0.8040 0.1946 0.5721 0.126 Uiso 1 1 calc GR . . . .
C44 C 0.6031(3) 0.2888(3) 0.3405(4) 0.0810(18) Uani 1 1 d . . . . .
H44A H 0.5732 0.2573 0.3619 0.097 Uiso 1 1 calc R . . . .
H44B H 0.5809 0.3324 0.3398 0.097 Uiso 1 1 calc R . . . .
C54 C 0.2461(3) 0.3449(3) 0.3816(4) 0.0746(17) Uani 1 1 d . . . . .
H54 H 0.2175 0.3176 0.4065 0.090 Uiso 1 1 calc R . . . .
C58 C 0.4647(3) 0.1360(3) 0.1596(4) 0.0741(17) Uani 1 1 d . . . . .
H58A H 0.4811 0.0901 0.1643 0.089 Uiso 1 1 calc R . . . .
H58B H 0.4151 0.1379 0.1187 0.089 Uiso 1 1 calc R . . . .
C53 C 0.2366(3) 0.4120(3) 0.3825(4) 0.0823(18) Uani 1 1 d . . . . .
H53 H 0.2024 0.4304 0.4083 0.099 Uiso 1 1 calc R . . . .
C48 C 0.3682(3) 0.4653(3) 0.2664(4) 0.0854(18) Uani 1 1 d . . . . .
H48 H 0.3607 0.5111 0.2651 0.102 Uiso 1 1 calc R . . . .
C52 C 0.2770(3) 0.4511(3) 0.3459(4) 0.0752(17) Uani 1 1 d . . . . .
H52 H 0.2709 0.4971 0.3463 0.090 Uiso 1 1 calc R . . . .
C38 C 0.3425(4) 0.5072(3) -0.1964(4) 0.0780(17) Uani 1 1 d . . . . .
H38 H 0.3215 0.5399 -0.2383 0.094 Uiso 1 1 calc R . . . .
O6 O 0.7732(4) 0.0612(3) 0.5451(4) 0.1486(19) Uani 1 1 d . . . . .
H6A H 0.7832 0.0690 0.6011 0.223 Uiso 1 1 d G . . . .
H6B H 0.7694 0.0194 0.5362 0.223 Uiso 1 1 d G . . . .
C47 C 0.4172(3) 0.4396(3) 0.2296(4) 0.0813(18) Uani 1 1 d . . . . .
H47 H 0.4423 0.4681 0.2015 0.098 Uiso 1 1 calc R . . . .
C57 C 0.4647(3) 0.1613(3) 0.2490(4) 0.0785(18) Uani 1 1 d . . . . .
H57A H 0.4254 0.1405 0.2682 0.094 Uiso 1 1 calc R . . . .
H57B H 0.5116 0.1518 0.2931 0.094 Uiso 1 1 calc R . . . .
C60 C 0.5188(3) 0.0956(3) 0.0078(4) 0.093(2) Uani 1 1 d . . . . .
H60A H 0.5218 0.0944 -0.0526 0.140 Uiso 1 1 calc GR . . . .
H60B H 0.4786 0.0680 0.0126 0.140 Uiso 1 1 calc GR . . . .
H60C H 0.5643 0.0795 0.0478 0.140 Uiso 1 1 calc GR . . . .
C45 C 0.6781(3) 0.2902(3) 0.4044(4) 0.092(2) Uani 1 1 d . . . . .
H45A H 0.7073 0.3235 0.3864 0.139 Uiso 1 1 calc GR . . . .
H45B H 0.7011 0.2475 0.4052 0.139 Uiso 1 1 calc GR . . . .
H45C H 0.6747 0.3004 0.4632 0.139 Uiso 1 1 calc GR . . . .
C30 C 0.9406(3) 0.0992(3) 0.9905(4) 0.0857(19) Uani 1 1 d . . . . .
H30A H 0.8946 0.0878 0.9475 0.129 Uiso 1 1 calc GR . . . .
H30B H 0.9335 0.1023 1.0489 0.129 Uiso 1 1 calc GR . . . .
H30C H 0.9767 0.0654 0.9910 0.129 Uiso 1 1 calc GR . . . .
Cl2 Cl 0.67763(7) 0.13559(7) 0.22951(10) 0.0816(5) Uani 1 1 d . . . . .
O5 O 0.6446(3) 0.1135(3) 0.4174(4) 0.1222(16) Uani 1 1 d . . . . .
H5A H 0.6626 0.0770 0.4421 0.183 Uiso 1 1 d G . . . .
H5B H 0.6589 0.1200 0.3711 0.183 Uiso 1 1 d G . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.866(4) . ?
Fe1 O2 1.868(3) . ?
Fe1 N3 1.922(4) . ?
Fe1 N4 2.035(4) . ?
Fe1 N2 2.040(4) . ?
Fe1 N1 1.925(4) . ?
Fe2 O3 1.866(4) . ?
Fe2 O4 1.874(4) . ?
Fe2 N7 1.913(4) . ?
Fe2 N5 1.925(4) . ?
Fe2 N8 2.030(4) . ?
Fe2 N6 2.030(4) . ?
O1 C1 1.319(6) . ?
O2 C16 1.325(6) . ?
O3 C31 1.316(6) . ?
O4 C46 1.317(6) . ?
N3 C26 1.283(6) . ?
N3 C27 1.450(6) . ?
N7 C56 1.297(6) . ?
N7 C57 1.451(6) . ?
N5 C41 1.284(6) . ?
N5 C42 1.456(6) . ?
N8 H8A 1.0000 . ?
N8 C59 1.480(6) . ?
N8 C58 1.487(6) . ?
N4 H4 1.0000 . ?
N4 C29 1.503(6) . ?
N4 C28 1.483(6) . ?
N2 H2 1.0000 . ?
N2 C14 1.485(6) . ?
N2 C13 1.494(6) . ?
N1 C12 1.462(6) . ?
N1 C11 1.286(6) . ?
N6 H6 1.0000 . ?
N6 C43 1.485(6) . ?
N6 C44 1.492(7) . ?
C6 C1 1.411(7) . ?
C6 C5 1.437(7) . ?
C6 C11 1.416(7) . ?
C21 C26 1.449(7) . ?
C21 C16 1.412(7) . ?
C21 C20 1.476(7) . ?
C36 C35 1.439(7) . ?
C36 C31 1.423(7) . ?
C36 C41 1.443(7) . ?
C4 C5 1.428(7) . ?
C4 C7 1.418(7) . ?
C4 C3 1.428(7) . ?
C1 C2 1.424(7) . ?
C5 C10 1.426(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.496(7) . ?
C35 C34 1.432(7) . ?
C35 C40 1.415(7) . ?
C2 H2A 0.9500 . ?
C2 C3 1.355(7) . ?
C10 H10 0.9500 . ?
C10 C9 1.366(7) . ?
C26 H26 0.9500 . ?
C56 H56 0.9500 . ?
C56 C51 1.435(7) . ?
C31 C32 1.420(7) . ?
C11 H11 0.9500 . ?
C34 C33 1.416(7) . ?
C34 C37 1.401(7) . ?
C40 H40 0.9500 . ?
C40 C39 1.357(7) . ?
C39 H39 0.9500 . ?
C39 C38 1.403(7) . ?
C41 H41 0.9500 . ?
C51 C50 1.459(7) . ?
C51 C46 1.412(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.349(7) . ?
C50 C55 1.425(7) . ?
C50 C49 1.400(7) . ?
C17 H17 0.9500 . ?
C17 C16 1.409(7) . ?
C17 C18 1.368(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.527(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.437(7) . ?
C20 C25 1.421(7) . ?
C20 C19 1.405(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.515(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.357(7) . ?
C9 H9 0.9500 . ?
C9 C8 1.414(7) . ?
C25 H25 0.9500 . ?
C25 C24 1.374(7) . ?
C24 H24 0.9500 . ?
C24 C23 1.395(7) . ?
C46 C47 1.419(7) . ?
C8 H8 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.518(7) . ?
C19 C22 1.414(7) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.517(7) . ?
C33 H33 0.9500 . ?
C37 H37 0.9500 . ?
C37 C38 1.362(7) . ?
C3 H3 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C55 H55 0.9500 . ?
C55 C54 1.380(7) . ?
C23 H23 0.9500 . ?
C23 C22 1.363(7) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.520(7) . ?
C22 H22 0.9500 . ?
C49 C48 1.430(7) . ?
C49 C52 1.412(7) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.509(7) . ?
C54 H54 0.9500 . ?
C54 C53 1.391(8) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C57 1.516(7) . ?
C53 H53 0.9500 . ?
C53 C52 1.360(7) . ?
C48 H48 0.9500 . ?
C48 C47 1.355(7) . ?
C52 H52 0.9500 . ?
C38 H38 0.9500 . ?
O6 H6A 0.8701 . ?
O6 H6B 0.8699 . ?
C47 H47 0.9500 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
O5 H5A 0.8700 . ?
O5 H5B 0.8697 . ?

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
O1 Fe1 O2 93.74(15) . . ?
O1 Fe1 N3 89.10(16) . . ?
O1 Fe1 N4 88.65(16) . . ?
O1 Fe1 N2 175.79(15) . . ?
O1 Fe1 N1 91.50(18) . . ?
O2 Fe1 N3 92.57(17) . . ?
O2 Fe1 N4 175.77(15) . . ?
O2 Fe1 N2 87.39(16) . . ?
O2 Fe1 N1 87.35(15) . . ?
N3 Fe1 N4 83.98(18) . . ?
N3 Fe1 N2 94.91(17) . . ?
N3 Fe1 N1 179.4(2) . . ?
N4 Fe1 N2 90.48(17) . . ?
N1 Fe1 N4 96.08(17) . . ?
N1 Fe1 N2 84.50(19) . . ?
O3 Fe2 O4 91.95(16) . . ?
O3 Fe2 N7 88.58(17) . . ?
O3 Fe2 N5 91.54(18) . . ?
O3 Fe2 N8 87.98(17) . . ?
O3 Fe2 N6 175.96(16) . . ?
O4 Fe2 N7 92.51(18) . . ?
O4 Fe2 N5 85.71(17) . . ?
O4 Fe2 N8 177.52(16) . . ?
O4 Fe2 N6 89.25(16) . . ?
N7 Fe2 N5 178.2(2) . . ?
N7 Fe2 N8 85.00(19) . . ?
N7 Fe2 N6 95.23(18) . . ?
N5 Fe2 N8 96.77(17) . . ?
N5 Fe2 N6 84.70(19) . . ?
N6 Fe2 N8 90.99(18) . . ?
C1 O1 Fe1 125.6(3) . . ?
C16 O2 Fe1 127.2(3) . . ?
C31 O3 Fe2 123.4(4) . . ?
C46 O4 Fe2 125.5(3) . . ?
C26 N3 Fe1 125.7(4) . . ?
C26 N3 C27 120.6(4) . . ?
C27 N3 Fe1 113.4(3) . . ?
C56 N7 Fe2 125.5(4) . . ?
C56 N7 C57 120.9(5) . . ?
C57 N7 Fe2 113.4(3) . . ?
C41 N5 Fe2 125.3(4) . . ?
C41 N5 C42 121.7(5) . . ?
C42 N5 Fe2 112.0(4) . . ?
Fe2 N8 H8A 107.2 . . ?
C59 N8 Fe2 116.6(3) . . ?
C59 N8 H8A 107.2 . . ?
C59 N8 C58 112.0(4) . . ?
C58 N8 Fe2 106.3(3) . . ?
C58 N8 H8A 107.2 . . ?
Fe1 N4 H4 106.9 . . ?
C29 N4 Fe1 117.3(3) . . ?
C29 N4 H4 106.9 . . ?
C28 N4 Fe1 106.6(3) . . ?
C28 N4 H4 106.9 . . ?
C28 N4 C29 111.6(4) . . ?
Fe1 N2 H2 107.3 . . ?
C14 N2 Fe1 116.4(3) . . ?
C14 N2 H2 107.3 . . ?
C14 N2 C13 112.3(4) . . ?
C13 N2 Fe1 105.7(3) . . ?
C13 N2 H2 107.3 . . ?
C12 N1 Fe1 112.5(3) . . ?
C11 N1 Fe1 125.8(4) . . ?
C11 N1 C12 121.2(4) . . ?
Fe2 N6 H6 107.5 . . ?
C43 N6 Fe2 107.4(3) . . ?
C43 N6 H6 107.5 . . ?
C43 N6 C44 110.8(4) . . ?
C44 N6 Fe2 115.7(3) . . ?
C44 N6 H6 107.5 . . ?
C1 C6 C5 120.0(5) . . ?
C1 C6 C11 120.4(5) . . ?
C11 C6 C5 119.5(5) . . ?
C26 C21 C20 120.0(5) . . ?
C16 C21 C26 121.1(5) . . ?
C16 C21 C20 118.8(5) . . ?
C35 C36 C41 120.9(5) . . ?
C31 C36 C35 118.9(5) . . ?
C31 C36 C41 120.2(5) . . ?
C5 C4 C3 118.8(5) . . ?
C7 C4 C5 120.6(5) . . ?
C7 C4 C3 120.6(6) . . ?
O1 C1 C6 124.8(5) . . ?
O1 C1 C2 116.5(5) . . ?
C6 C1 C2 118.6(5) . . ?
C4 C5 C6 119.5(5) . . ?
C10 C5 C6 123.4(5) . . ?
C10 C5 C4 117.1(5) . . ?
N1 C12 H12A 110.4 . . ?
N1 C12 H12B 110.4 . . ?
N1 C12 C13 106.7(4) . . ?
H12A C12 H12B 108.6 . . ?
C13 C12 H12A 110.4 . . ?
C13 C12 H12B 110.4 . . ?
C34 C35 C36 119.8(5) . . ?
C40 C35 C36 123.6(5) . . ?
C40 C35 C34 116.6(5) . . ?
C1 C2 H2A 119.0 . . ?
C3 C2 C1 122.1(5) . . ?
C3 C2 H2A 119.0 . . ?
C5 C10 H10 119.9 . . ?
C9 C10 C5 120.3(5) . . ?
C9 C10 H10 119.9 . . ?
N3 C26 C21 125.5(5) . . ?
N3 C26 H26 117.2 . . ?
C21 C26 H26 117.2 . . ?
N7 C56 H56 117.1 . . ?
N7 C56 C51 125.9(5) . . ?
C51 C56 H56 117.1 . . ?
O3 C31 C36 125.5(5) . . ?
O3 C31 C32 115.9(5) . . ?
C32 C31 C36 118.6(5) . . ?
N1 C11 C6 126.0(5) . . ?
N1 C11 H11 117.0 . . ?
C6 C11 H11 117.0 . . ?
C33 C34 C35 118.5(5) . . ?
C37 C34 C35 120.8(5) . . ?
C37 C34 C33 120.5(6) . . ?
C35 C40 H40 119.3 . . ?
C39 C40 C35 121.4(5) . . ?
C39 C40 H40 119.3 . . ?
C40 C39 H39 119.5 . . ?
C40 C39 C38 120.9(6) . . ?
C38 C39 H39 119.5 . . ?
N5 C41 C36 123.9(5) . . ?
N5 C41 H41 118.0 . . ?
C36 C41 H41 118.0 . . ?
C56 C51 C50 121.4(5) . . ?
C46 C51 C56 120.1(5) . . ?
C46 C51 C50 118.5(5) . . ?
C31 C32 H32 118.8 . . ?
C33 C32 C31 122.3(5) . . ?
C33 C32 H32 118.8 . . ?
C55 C50 C51 122.0(5) . . ?
C49 C50 C51 121.0(5) . . ?
C49 C50 C55 117.0(5) . . ?
C16 C17 H17 118.7 . . ?
C18 C17 H17 118.7 . . ?
C18 C17 C16 122.7(5) . . ?
O2 C16 C21 124.2(5) . . ?
O2 C16 C17 116.4(5) . . ?
C17 C16 C21 119.4(5) . . ?
N2 C14 H14A 108.9 . . ?
N2 C14 H14B 108.9 . . ?
N2 C14 C15 113.5(4) . . ?
H14A C14 H14B 107.7 . . ?
C15 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0(5) . . ?
C19 C18 H18 120.0 . . ?
C25 C20 C21 123.3(5) . . ?
C19 C20 C21 119.5(5) . . ?
C19 C20 C25 117.2(5) . . ?
N4 C29 H29A 108.8 . . ?
N4 C29 H29B 108.8 . . ?
N4 C29 C30 113.6(4) . . ?
H29A C29 H29B 107.7 . . ?
C30 C29 H29A 108.8 . . ?
C30 C29 H29B 108.8 . . ?
C4 C7 H7 119.7 . . ?
C8 C7 C4 120.6(6) . . ?
C8 C7 H7 119.7 . . ?
C10 C9 H9 118.9 . . ?
C10 C9 C8 122.2(5) . . ?
C8 C9 H9 118.9 . . ?
C20 C25 H25 119.3 . . ?
C24 C25 C20 121.3(6) . . ?
C24 C25 H25 119.3 . . ?
C25 C24 H24 119.7 . . ?
C25 C24 C23 120.6(6) . . ?
C23 C24 H24 119.7 . . ?
O4 C46 C51 125.4(5) . . ?
O4 C46 C47 116.0(5) . . ?
C51 C46 C47 118.5(5) . . ?
C7 C8 C9 119.0(6) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
N2 C13 C12 107.1(4) . . ?
N2 C13 H13A 110.3 . . ?
N2 C13 H13B 110.3 . . ?
C12 C13 H13A 110.3 . . ?
C12 C13 H13B 110.3 . . ?
H13A C13 H13B 108.6 . . ?
N3 C27 H27A 110.4 . . ?
N3 C27 H27B 110.4 . . ?
N3 C27 C28 106.5(4) . . ?
H27A C27 H27B 108.6 . . ?
C28 C27 H27A 110.4 . . ?
C28 C27 H27B 110.4 . . ?
C20 C19 C18 119.5(5) . . ?
C20 C19 C22 120.3(5) . . ?
C22 C19 C18 120.1(6) . . ?
N5 C42 H42A 110.4 . . ?
N5 C42 H42B 110.4 . . ?
N5 C42 C43 106.4(5) . . ?
H42A C42 H42B 108.6 . . ?
C43 C42 H42A 110.4 . . ?
C43 C42 H42B 110.4 . . ?
C34 C33 H33 119.3 . . ?
C32 C33 C34 121.3(5) . . ?
C32 C33 H33 119.3 . . ?
C34 C37 H37 120.0 . . ?
C38 C37 C34 120.0(6) . . ?
C38 C37 H37 120.0 . . ?
C4 C3 H3 119.6 . . ?
C2 C3 C4 120.9(5) . . ?
C2 C3 H3 119.6 . . ?
N4 C28 C27 106.4(4) . . ?
N4 C28 H28A 110.4 . . ?
N4 C28 H28B 110.4 . . ?
C27 C28 H28A 110.4 . . ?
C27 C28 H28B 110.4 . . ?
H28A C28 H28B 108.6 . . ?
C50 C55 H55 119.9 . . ?
C54 C55 C50 120.2(6) . . ?
C54 C55 H55 119.9 . . ?
C24 C23 H23 120.2 . . ?
C22 C23 C24 119.6(5) . . ?
C22 C23 H23 120.2 . . ?
N8 C59 H59A 108.4 . . ?
N8 C59 H59B 108.4 . . ?
N8 C59 C60 115.6(5) . . ?
H59A C59 H59B 107.4 . . ?
C60 C59 H59A 108.4 . . ?
C60 C59 H59B 108.4 . . ?
C19 C22 H22 119.6 . . ?
C23 C22 C19 120.9(6) . . ?
C23 C22 H22 119.6 . . ?
C50 C49 C48 118.6(5) . . ?
C50 C49 C52 121.2(6) . . ?
C52 C49 C48 120.2(6) . . ?
N6 C43 C42 107.4(4) . . ?
N6 C43 H43A 110.2 . . ?
N6 C43 H43B 110.2 . . ?
C42 C43 H43A 110.2 . . ?
C42 C43 H43B 110.2 . . ?
H43A C43 H43B 108.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N6 C44 H44A 108.5 . . ?
N6 C44 H44B 108.5 . . ?
N6 C44 C45 114.9(5) . . ?
H44A C44 H44B 107.5 . . ?
C45 C44 H44A 108.5 . . ?
C45 C44 H44B 108.5 . . ?
C55 C54 H54 119.1 . . ?
C55 C54 C53 121.8(6) . . ?
C53 C54 H54 119.1 . . ?
N8 C58 H58A 110.0 . . ?
N8 C58 H58B 110.0 . . ?
N8 C58 C57 108.5(4) . . ?
H58A C58 H58B 108.4 . . ?
C57 C58 H58A 110.0 . . ?
C57 C58 H58B 110.0 . . ?
C54 C53 H53 120.4 . . ?
C52 C53 C54 119.2(6) . . ?
C52 C53 H53 120.4 . . ?
C49 C48 H48 119.8 . . ?
C47 C48 C49 120.4(6) . . ?
C47 C48 H48 119.8 . . ?
C49 C52 H52 119.7 . . ?
C53 C52 C49 120.6(6) . . ?
C53 C52 H52 119.7 . . ?
C39 C38 H38 119.9 . . ?
C37 C38 C39 120.1(6) . . ?
C37 C38 H38 119.9 . . ?
H6A O6 H6B 109.5 . . ?
C46 C47 H47 118.5 . . ?
C48 C47 C46 123.0(6) . . ?
C48 C47 H47 118.5 . . ?
N7 C57 C58 106.2(5) . . ?
N7 C57 H57A 110.5 . . ?
N7 C57 H57B 110.5 . . ?
C58 C57 H57A 110.5 . . ?
C58 C57 H57B 110.5 . . ?
H57A C57 H57B 108.7 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
H5A O5 H5B 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 O1 C1 C6 23.0(7) . . . . ?
Fe1 O1 C1 C2 -158.0(3) . . . . ?
Fe1 O2 C16 C21 13.1(7) . . . . ?
Fe1 O2 C16 C17 -171.0(3) . . . . ?
Fe1 N3 C26 C21 -8.9(8) . . . . ?
Fe1 N3 C27 C28 -35.9(5) . . . . ?
Fe1 N4 C29 C30 165.6(4) . . . . ?
Fe1 N4 C28 C27 -43.3(5) . . . . ?
Fe1 N2 C14 C15 -175.1(3) . . . . ?
Fe1 N2 C13 C12 -43.2(5) . . . . ?
Fe1 N1 C12 C13 -36.8(5) . . . . ?
Fe1 N1 C11 C6 -7.2(8) . . . . ?
Fe2 O3 C31 C36 22.6(7) . . . . ?
Fe2 O3 C31 C32 -161.1(3) . . . . ?
Fe2 O4 C46 C51 19.4(8) . . . . ?
Fe2 O4 C46 C47 -162.2(4) . . . . ?
Fe2 N7 C56 C51 -5.7(8) . . . . ?
Fe2 N7 C57 C58 -36.7(5) . . . . ?
Fe2 N5 C41 C36 -11.0(8) . . . . ?
Fe2 N5 C42 C43 -40.3(5) . . . . ?
Fe2 N8 C59 C60 178.6(4) . . . . ?
Fe2 N8 C58 C57 -39.1(5) . . . . ?
Fe2 N6 C43 C42 -38.2(5) . . . . ?
Fe2 N6 C44 C45 -179.2(4) . . . . ?
O1 Fe1 O2 C16 69.0(4) . . . . ?
O1 C1 C2 C3 176.6(5) . . . . ?
O2 Fe1 O1 C1 60.8(4) . . . . ?
O3 Fe2 O4 C46 64.0(4) . . . . ?
O3 C31 C32 C33 178.3(5) . . . . ?
O4 Fe2 O3 C31 52.6(4) . . . . ?
O4 C46 C47 C48 -176.4(5) . . . . ?
N3 Fe1 O1 C1 153.3(4) . . . . ?
N3 Fe1 O2 C16 -20.3(4) . . . . ?
N3 C27 C28 N4 51.5(5) . . . . ?
N7 Fe2 O3 C31 145.0(4) . . . . ?
N7 Fe2 O4 C46 -24.6(4) . . . . ?
N7 C56 C51 C50 175.1(5) . . . . ?
N7 C56 C51 C46 -7.7(9) . . . . ?
N5 Fe2 O3 C31 -33.2(4) . . . . ?
N5 Fe2 O4 C46 155.4(4) . . . . ?
N5 C42 C43 N6 51.1(5) . . . . ?
N8 Fe2 O3 C31 -129.9(4) . . . . ?
N8 C58 C57 N7 49.5(6) . . . . ?
N4 Fe1 O1 C1 -122.7(4) . . . . ?
N2 Fe1 O2 C16 -115.1(4) . . . . ?
N1 Fe1 O1 C1 -26.6(4) . . . . ?
N1 Fe1 O2 C16 160.3(4) . . . . ?
N1 C12 C13 N2 52.4(5) . . . . ?
N6 Fe2 O4 C46 -119.8(4) . . . . ?
C6 C1 C2 C3 -4.4(8) . . . . ?
C6 C5 C10 C9 -176.9(5) . . . . ?
C21 C20 C25 C24 179.9(5) . . . . ?
C21 C20 C19 C18 1.9(8) . . . . ?
C21 C20 C19 C22 -179.6(5) . . . . ?
C36 C35 C34 C33 3.7(7) . . . . ?
C36 C35 C34 C37 -179.4(5) . . . . ?
C36 C35 C40 C39 179.9(5) . . . . ?
C36 C31 C32 C33 -5.2(8) . . . . ?
C4 C5 C10 C9 3.4(7) . . . . ?
C4 C7 C8 C9 -2.0(8) . . . . ?
C1 C6 C5 C4 0.5(7) . . . . ?
C1 C6 C5 C10 -179.2(5) . . . . ?
C1 C6 C11 N1 -5.4(8) . . . . ?
C1 C2 C3 C4 3.5(8) . . . . ?
C5 C6 C1 O1 -178.8(4) . . . . ?
C5 C6 C1 C2 2.3(7) . . . . ?
C5 C6 C11 N1 170.8(5) . . . . ?
C5 C4 C7 C8 3.6(8) . . . . ?
C5 C4 C3 C2 -0.6(8) . . . . ?
C5 C10 C9 C8 -2.0(8) . . . . ?
C12 N1 C11 C6 -178.7(5) . . . . ?
C35 C36 C31 O3 -175.5(5) . . . . ?
C35 C36 C31 C32 8.3(7) . . . . ?
C35 C36 C41 N5 169.6(5) . . . . ?
C35 C34 C33 C32 -0.4(8) . . . . ?
C35 C34 C37 C38 1.3(8) . . . . ?
C35 C40 C39 C38 -2.3(8) . . . . ?
C10 C9 C8 C7 1.2(8) . . . . ?
C26 N3 C27 C28 138.3(5) . . . . ?
C26 C21 C16 O2 3.4(8) . . . . ?
C26 C21 C16 C17 -172.3(5) . . . . ?
C26 C21 C20 C25 -7.8(8) . . . . ?
C26 C21 C20 C19 172.4(5) . . . . ?
C56 N7 C57 C58 137.9(5) . . . . ?
C56 C51 C50 C55 -5.1(8) . . . . ?
C56 C51 C50 C49 175.7(5) . . . . ?
C56 C51 C46 O4 0.7(9) . . . . ?
C56 C51 C46 C47 -177.8(5) . . . . ?
C31 C36 C35 C34 -7.7(7) . . . . ?
C31 C36 C35 C40 174.5(5) . . . . ?
C31 C36 C41 N5 -11.4(8) . . . . ?
C31 C32 C33 C34 1.2(8) . . . . ?
C11 N1 C12 C13 135.7(5) . . . . ?
C11 C6 C1 O1 -2.6(8) . . . . ?
C11 C6 C1 C2 178.5(5) . . . . ?
C11 C6 C5 C4 -175.7(5) . . . . ?
C11 C6 C5 C10 4.6(7) . . . . ?
C34 C35 C40 C39 2.0(7) . . . . ?
C34 C37 C38 C39 -1.5(8) . . . . ?
C40 C35 C34 C33 -178.3(5) . . . . ?
C40 C35 C34 C37 -1.5(7) . . . . ?
C40 C39 C38 C37 2.0(8) . . . . ?
C41 N5 C42 C43 128.8(5) . . . . ?
C41 C36 C35 C34 171.3(5) . . . . ?
C41 C36 C35 C40 -6.4(8) . . . . ?
C41 C36 C31 O3 5.4(8) . . . . ?
C41 C36 C31 C32 -170.8(5) . . . . ?
C51 C50 C55 C54 179.1(5) . . . . ?
C51 C50 C49 C48 1.9(8) . . . . ?
C51 C50 C49 C52 -178.2(5) . . . . ?
C51 C46 C47 C48 2.2(9) . . . . ?
C50 C51 C46 O4 177.9(5) . . . . ?
C50 C51 C46 C47 -0.5(8) . . . . ?
C50 C55 C54 C53 0.0(8) . . . . ?
C50 C49 C48 C47 -0.3(9) . . . . ?
C50 C49 C52 C53 -2.0(9) . . . . ?
C17 C18 C19 C20 0.4(8) . . . . ?
C17 C18 C19 C22 -178.1(5) . . . . ?
C16 C21 C26 N3 -5.4(8) . . . . ?
C16 C21 C20 C25 175.6(5) . . . . ?
C16 C21 C20 C19 -4.2(8) . . . . ?
C16 C17 C18 C19 -0.4(8) . . . . ?
C14 N2 C13 C12 -171.2(4) . . . . ?
C18 C17 C16 O2 -178.2(5) . . . . ?
C18 C17 C16 C21 -2.1(8) . . . . ?
C18 C19 C22 C23 178.8(5) . . . . ?
C20 C21 C26 N3 178.1(5) . . . . ?
C20 C21 C16 O2 -180.0(5) . . . . ?
C20 C21 C16 C17 4.3(8) . . . . ?
C20 C25 C24 C23 -0.9(9) . . . . ?
C20 C19 C22 C23 0.3(8) . . . . ?
C29 N4 C28 C27 -172.6(4) . . . . ?
C7 C4 C5 C6 176.1(5) . . . . ?
C7 C4 C5 C10 -4.2(7) . . . . ?
C7 C4 C3 C2 -178.1(5) . . . . ?
C25 C20 C19 C18 -177.9(5) . . . . ?
C25 C20 C19 C22 0.6(8) . . . . ?
C25 C24 C23 C22 1.8(9) . . . . ?
C24 C23 C22 C19 -1.5(9) . . . . ?
C46 C51 C50 C55 177.7(5) . . . . ?
C46 C51 C50 C49 -1.4(8) . . . . ?
C13 N2 C14 C15 -53.0(6) . . . . ?
C27 N3 C26 C21 177.6(5) . . . . ?
C19 C20 C25 C24 -0.3(8) . . . . ?
C42 N5 C41 C36 -178.6(5) . . . . ?
C33 C34 C37 C38 178.0(5) . . . . ?
C37 C34 C33 C32 -177.2(5) . . . . ?
C3 C4 C5 C6 -1.4(7) . . . . ?
C3 C4 C5 C10 178.3(4) . . . . ?
C3 C4 C7 C8 -179.0(5) . . . . ?
C28 N4 C29 C30 -71.0(6) . . . . ?
C55 C50 C49 C48 -177.3(5) . . . . ?
C55 C50 C49 C52 2.7(8) . . . . ?
C55 C54 C53 C52 0.8(9) . . . . ?
C59 N8 C58 C57 -167.5(5) . . . . ?
C49 C50 C55 C54 -1.7(8) . . . . ?
C49 C48 C47 C46 -1.7(9) . . . . ?
C43 N6 C44 C45 -56.7(6) . . . . ?
C44 N6 C43 C42 -165.4(4) . . . . ?
C54 C53 C52 C49 0.1(9) . . . . ?
C58 N8 C59 C60 -58.7(6) . . . . ?
C48 C49 C52 C53 178.0(5) . . . . ?
C52 C49 C48 C47 179.7(6) . . . . ?
C57 N7 C56 C51 -179.6(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

####################################################################### 
# 
# 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_tb83-rt
_database_code_depnum_ccdc_archive 'CCDC 1843554'
_audit_update_record             
;
2018-08-17 deposited with the CCDC.
2018-08-20 downloaded from the CCDC.
;
_audit_creation_date             2018-05-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5375)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'I, C30 H34 Fe N4 O2'
_chemical_formula_sum            'C30 H34 Fe I N4 O2'
_chemical_formula_weight         665.36
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   16.203(3)
_cell_length_b                   21.769(3)
_cell_length_c                   19.850(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.591(8)
_cell_angle_gamma                90
_cell_volume                     6636(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1000
_cell_measurement_temperature    293
_cell_measurement_theta_max      70
_cell_measurement_theta_min      7
_shelx_estimated_absorpt_T_max   0.213
_shelx_estimated_absorpt_T_min   0.213
_exptl_absorpt_coefficient_mu    11.178
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.148
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2696
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2705
_diffrn_reflns_av_unetI/netI     0.1888
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9706
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        30.922
_diffrn_reflns_theta_max         30.922
_diffrn_reflns_theta_min         5.762
_diffrn_ambient_temperature      293
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
scan:
	Number of images: 74
	           Slice: 20.0000 - 205.0000
	     Image width: 2.5000
	        Exp time: 60.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 270.0000
	             XTD: 127.4000
	          2theta: 0.0000
scan:
	Number of images: 72
	           Slice: 24.0000 - 204.0000
	     Image width: 2.5000
	        Exp time: 60.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 0.0000
	             XTD: 127.4000
	          2theta: 0.0000
scan:
	Number of images: 56
	           Slice: 20.0000 - 160.0000
	     Image width: 2.5000
	        Exp time: 60.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 180.0000
	             XTD: 127.4000
	          2theta: 0.0000
scan:
	Number of images: 44
	           Slice: 75.0000 - 185.0000
	     Image width: 2.5000
	        Exp time: 60.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 90.0000
	             XTD: 127.4000
	          2theta: 0.0000
;
_diffrn_measurement_device       'Crystal Goniometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       FS_PROCESS
_diffrn_orient_matrix_UB_11      0.026807
_diffrn_orient_matrix_UB_12      0.039316
_diffrn_orient_matrix_UB_13      0.023408
_diffrn_orient_matrix_UB_21      0.045399
_diffrn_orient_matrix_UB_22      -0.023610
_diffrn_orient_matrix_UB_23      0.032548
_diffrn_orient_matrix_UB_31      0.006728
_diffrn_orient_matrix_UB_32      0.002664
_diffrn_orient_matrix_UB_33      -0.057017
_diffrn_radiation_monochromator  'Osmic Optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Rigaku MM007 rotating anode'
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_special_details          
;
 ?
;
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                952
_reflns_number_total             1018
_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       'FSProcess in Process-Auto (Rigaku, 1998)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'FSProcess in Process-Auto (Rigaku, 1998)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.746
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.220
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         1018
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.1005
_refine_ls_restrained_S_all      1.177
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2551
_refine_ls_wR_factor_ref         0.2618
_refine_special_details          
;
The data quality was mediocre despite extensive screening of individual crystals and the use of an intense X-ray source and a highly sensitive detector. Only data with I > 2sigma(I) were used in the refinement, which extended to a resolution of 1.50 angstrom, and even within this range the reflection statistics were rather unsatisfying.  Despite these limitations, structure solution and refinement proceeded with recourse to the rigid bond and other restaints, as listed in both the _olex2_refinement_description and the .ins file below. The limited data quality led to CheckCif alerts regarding the low resolution, poor data:parameter ratio, bond precision, refinement statistics and other less attractive features of the final structure. As noted above, this stems from the very low crystallinity intrinsic to this compound. As such, while the molecular structure is in line with expectations and other characterisation data. Bond lengths can be used for comparative purposes guided by their esds, the model should be treated with appropriate caution.  The use of  anisotropic thermal parameters on all atoms dropped the data:parameter ratio  below a typically acceptable value. However, this was justified on the basis that the ellipsoid shapes were sensible.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C25, C19, C24, C23, C22, C21, C20, C26, C16, C10, C9, C4, C5, C6, C7, C8, C3,
 C2, C1, C13, C28, C27, C17, C12, C11, C29, C18, C30, C15, C14
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3.a Ternary CH refined with riding coordinates:
 N4(H4), N2(H2)
3.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C28(H28A,H28B), C27(H27A,H27B), C12(H12A,H12B), C29(H29A,
 H29B), C14(H14A,H14B)
3.c Aromatic/amide H refined with riding coordinates:
 C23(H23), C22(H22), C21(H21), C20(H20), C26(H26), C5(H5), C6(H6), C7(H7),
 C8(H8), C3(H3), C2(H2A), C17(H17), C11(H11), C18(H18)
3.d Fitted hexagon refined as free rotating group:
 C19(C24,C23,C22,C21,C20), C9(C4,C5,C6,C7,C8)
3.e Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.50517(15) 0.64054(8) 0.06680(11) 0.205(3) Uani 1 1 d . . . . .
Fe1 Fe 0.5784(3) 0.4895(3) 0.2489(2) 0.132(3) Uani 1 1 d . . . . .
O2 O 0.5324(12) 0.4152(11) 0.2587(10) 0.146(7) Uani 1 1 d . . . . .
O1 O 0.6717(12) 0.4765(9) 0.3321(9) 0.131(6) Uani 1 1 d . . . . .
N3 N 0.5169(18) 0.5266(14) 0.3026(14) 0.134(11) Uani 1 1 d . . . . .
N4 N 0.6227(18) 0.5723(13) 0.2390(13) 0.147(10) Uani 1 1 d . . . . .
H4 H 0.5892 0.5881 0.1920 0.177 Uiso 1 1 calc R . . . .
N1 N 0.6335(17) 0.4505(14) 0.1893(19) 0.148(10) Uani 1 1 d . . . . .
N2 N 0.4833(14) 0.5018(12) 0.1496(11) 0.135(8) Uani 1 1 d . . . . .
H2 H 0.4902 0.5432 0.1328 0.163 Uiso 1 1 calc R . . . .
C25 C 0.4754(15) 0.4424(16) 0.3565(15) 0.110(8) Uani 1 1 d . U . . .
C19 C 0.4311(13) 0.3550(10) 0.4146(11) 0.147(10) Uani 1 1 d . U . . .
C24 C 0.4381(12) 0.4182(11) 0.4085(9) 0.140(9) Uani 1 1 d G U . . .
C23 C 0.4098(13) 0.4572(7) 0.4521(12) 0.146(8) Uani 1 1 d G U . . .
H23 H 0.4144 0.4996 0.4481 0.175 Uiso 1 1 calc R . . . .
C22 C 0.3746(13) 0.4330(10) 0.5018(10) 0.179(12) Uani 1 1 d G U . . .
H22 H 0.3557 0.4591 0.5309 0.215 Uiso 1 1 calc R . . . .
C21 C 0.3677(13) 0.3697(11) 0.5078(10) 0.190(13) Uani 1 1 d G U . . .
H21 H 0.3441 0.3535 0.5410 0.229 Uiso 1 1 calc R . . . .
C20 C 0.3959(13) 0.3307(7) 0.4642(12) 0.175(10) Uani 1 1 d G U . . .
H20 H 0.3913 0.2884 0.4682 0.209 Uiso 1 1 calc R . . . .
C26 C 0.478(2) 0.504(2) 0.3455(17) 0.146(12) Uani 1 1 d . U . . .
H26 H 0.4522 0.5312 0.3692 0.175 Uiso 1 1 calc R . . . .
C16 C 0.5015(18) 0.3970(15) 0.313(2) 0.123(9) Uani 1 1 d . U . . .
C10 C 0.7442(19) 0.3939(18) 0.288(2) 0.130(10) Uani 1 1 d . U . . .
C9 C 0.8054(12) 0.3471(8) 0.3071(16) 0.148(9) Uani 1 1 d . U . . .
C4 C 0.8439(17) 0.3327(12) 0.3785(14) 0.172(11) Uani 1 1 d G U . . .
C5 C 0.8983(16) 0.2820(14) 0.3979(12) 0.242(14) Uani 1 1 d G U . . .
H5 H 0.9241 0.2724 0.4457 0.291 Uiso 1 1 calc R . . . .
C6 C 0.9143(14) 0.2455(9) 0.3459(19) 0.28(2) Uani 1 1 d G U . . .
H6 H 0.9508 0.2116 0.3589 0.337 Uiso 1 1 calc R . . . .
C7 C 0.8759(17) 0.2599(12) 0.2745(16) 0.28(2) Uani 1 1 d G U . . .
H7 H 0.8866 0.2355 0.2397 0.333 Uiso 1 1 calc R . . . .
C8 C 0.8214(14) 0.3107(13) 0.2551(11) 0.196(11) Uani 1 1 d G U . . .
H8 H 0.7957 0.3203 0.2073 0.235 Uiso 1 1 calc R . . . .
C3 C 0.827(2) 0.3722(17) 0.428(2) 0.196(13) Uani 1 1 d . U . . .
H3 H 0.8621 0.3666 0.4744 0.236 Uiso 1 1 calc R . . . .
C2 C 0.767(2) 0.4179(17) 0.417(2) 0.173(12) Uani 1 1 d . U . . .
H2A H 0.7531 0.4379 0.4536 0.208 Uiso 1 1 calc R . . . .
C1 C 0.729(2) 0.4310(16) 0.342(2) 0.135(9) Uani 1 1 d . U . . .
C13 C 0.4969(17) 0.4571(13) 0.0977(19) 0.145(9) Uani 1 1 d . U . . .
H13A H 0.4795 0.4159 0.1059 0.174 Uiso 1 1 calc R . . . .
H13B H 0.4667 0.4692 0.0490 0.174 Uiso 1 1 calc R . . . .
C28 C 0.6068(19) 0.6123(16) 0.2918(17) 0.153(10) Uani 1 1 d . U . . .
H28A H 0.6043 0.6549 0.2768 0.184 Uiso 1 1 calc R . . . .
H28B H 0.6527 0.6080 0.3370 0.184 Uiso 1 1 calc R . . . .
C27 C 0.5200(18) 0.5923(18) 0.2984(13) 0.137(10) Uani 1 1 d . U . . .
H27A H 0.5123 0.6103 0.3407 0.165 Uiso 1 1 calc R . . . .
H27B H 0.4730 0.6066 0.2575 0.165 Uiso 1 1 calc R . . . .
C17 C 0.491(2) 0.3349(14) 0.3219(18) 0.166(11) Uani 1 1 d . U . . .
H17 H 0.5089 0.3069 0.2943 0.199 Uiso 1 1 calc R . . . .
C12 C 0.5914(19) 0.4626(13) 0.1153(18) 0.155(11) Uani 1 1 d . U . . .
H12A H 0.6119 0.4337 0.0871 0.186 Uiso 1 1 calc R . . . .
H12B H 0.6060 0.5037 0.1040 0.186 Uiso 1 1 calc R . . . .
C11 C 0.694(2) 0.4090(14) 0.217(2) 0.136(10) Uani 1 1 d . U . . .
H11 H 0.7071 0.3847 0.1829 0.163 Uiso 1 1 calc R . . . .
C29 C 0.713(2) 0.5768(17) 0.2457(15) 0.162(11) Uani 1 1 d . U . . .
H29A H 0.7241 0.5510 0.2098 0.194 Uiso 1 1 calc R . . . .
H29B H 0.7467 0.5607 0.2918 0.194 Uiso 1 1 calc R . . . .
C18 C 0.452(2) 0.3129(15) 0.3720(16) 0.171(10) Uani 1 1 d . U . . .
H18 H 0.4421 0.2713 0.3758 0.205 Uiso 1 1 calc R . . . .
C30 C 0.745(2) 0.6427(13) 0.2383(17) 0.190(14) Uani 1 1 d . U . . .
H30A H 0.7345 0.6518 0.1890 0.285 Uiso 1 1 calc GR . . . .
H30B H 0.8059 0.6457 0.2636 0.285 Uiso 1 1 calc GR . . . .
H30C H 0.7136 0.6716 0.2578 0.285 Uiso 1 1 calc GR . . . .
C15 C 0.3199(19) 0.5069(15) 0.0810(14) 0.216(13) Uani 1 1 d . U . . .
H15A H 0.3162 0.4708 0.0523 0.325 Uiso 1 1 calc GR . . . .
H15B H 0.3347 0.5416 0.0574 0.325 Uiso 1 1 calc GR . . . .
H15C H 0.2648 0.5140 0.0881 0.325 Uiso 1 1 calc GR . . . .
C14 C 0.393(2) 0.4972(14) 0.1558(14) 0.184(12) Uani 1 1 d . U . . .
H14A H 0.3861 0.5281 0.1889 0.221 Uiso 1 1 calc R . . . .
H14B H 0.3854 0.4572 0.1745 0.221 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O2 1.82(3) . ?
Fe1 O1 1.871(19) . ?
Fe1 N3 1.86(3) . ?
Fe1 N4 1.97(3) . ?
Fe1 N1 1.89(3) . ?
Fe1 N2 2.10(2) . ?
O2 C16 1.38(3) . ?
O1 C1 1.32(3) . ?
N3 C26 1.30(3) . ?
N3 C27 1.43(3) . ?
N4 H4 0.9800 . ?
N4 C28 1.45(3) . ?
N4 C29 1.43(3) . ?
N1 C12 1.43(3) . ?
N1 C11 1.32(3) . ?
N2 H2 0.9800 . ?
N2 C13 1.48(3) . ?
N2 C14 1.51(3) . ?
C25 C24 1.45(3) . ?
C25 C26 1.37(4) . ?
C25 C16 1.46(4) . ?
C19 C24 1.3900 . ?
C19 C20 1.3900 . ?
C19 C18 1.36(3) . ?
C24 C23 1.3900 . ?
C23 H23 0.9300 . ?
C23 C22 1.3900 . ?
C22 H22 0.9300 . ?
C22 C21 1.3900 . ?
C21 H21 0.9300 . ?
C21 C20 1.3900 . ?
C20 H20 0.9300 . ?
C26 H26 0.9300 . ?
C16 C17 1.38(3) . ?
C10 C9 1.39(4) . ?
C10 C1 1.43(4) . ?
C10 C11 1.42(4) . ?
C9 C4 1.3900 . ?
C9 C8 1.3900 . ?
C4 C5 1.3900 . ?
C4 C3 1.39(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.3900 . ?
C6 H6 0.9300 . ?
C6 C7 1.3900 . ?
C7 H7 0.9300 . ?
C7 C8 1.3900 . ?
C8 H8 0.9300 . ?
C3 H3 0.9300 . ?
C3 C2 1.36(4) . ?
C2 H2A 0.9300 . ?
C2 C1 1.45(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C12 1.46(3) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C27 1.52(3) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C17 H17 0.9300 . ?
C17 C18 1.41(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C11 H11 0.9300 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.55(3) . ?
C18 H18 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 C14 1.59(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Fe1 O1 90.8(7) . . ?
O2 Fe1 N4 176.8(9) . . ?
O2 Fe1 N1 87.7(10) . . ?
O2 Fe1 N2 90.6(8) . . ?
O1 Fe1 N4 90.6(9) . . ?
O1 Fe1 N1 94.3(12) . . ?
O1 Fe1 N2 173.8(9) . . ?
N3 Fe1 O2 90.6(11) . . ?
N3 Fe1 O1 89.4(9) . . ?
N3 Fe1 N4 86.5(12) . . ?
N3 Fe1 N1 175.9(12) . . ?
N3 Fe1 N2 96.6(11) . . ?
N4 Fe1 N2 88.4(9) . . ?
N1 Fe1 N4 95.1(11) . . ?
N1 Fe1 N2 79.7(14) . . ?
C16 O2 Fe1 127.1(19) . . ?
C1 O1 Fe1 125(2) . . ?
C26 N3 Fe1 132(3) . . ?
C26 N3 C27 116(4) . . ?
C27 N3 Fe1 111(2) . . ?
Fe1 N4 H4 107.8 . . ?
C28 N4 Fe1 109(2) . . ?
C28 N4 H4 107.8 . . ?
C29 N4 Fe1 117(2) . . ?
C29 N4 H4 107.8 . . ?
C29 N4 C28 108(3) . . ?
C12 N1 Fe1 113(2) . . ?
C11 N1 Fe1 119(3) . . ?
C11 N1 C12 127(3) . . ?
Fe1 N2 H2 107.9 . . ?
C13 N2 Fe1 110.0(18) . . ?
C13 N2 H2 107.9 . . ?
C14 N2 Fe1 110.9(15) . . ?
C14 N2 H2 107.9 . . ?
C14 N2 C13 112(2) . . ?
C24 C25 C16 116(4) . . ?
C26 C25 C24 121(3) . . ?
C26 C25 C16 123(4) . . ?
C24 C19 C20 120.0 . . ?
C18 C19 C24 125(3) . . ?
C18 C19 C20 115(3) . . ?
C19 C24 C25 119(2) . . ?
C23 C24 C25 121(2) . . ?
C23 C24 C19 120.0 . . ?
C24 C23 H23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C21 H21 120.0 . . ?
C22 C21 C20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20 120.0 . . ?
N3 C26 C25 121(4) . . ?
N3 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
O2 C16 C25 121(3) . . ?
O2 C16 C17 118(4) . . ?
C17 C16 C25 121(5) . . ?
C9 C10 C1 119(4) . . ?
C9 C10 C11 125(4) . . ?
C11 C10 C1 116(4) . . ?
C10 C9 C4 120(3) . . ?
C10 C9 C8 120(3) . . ?
C4 C9 C8 120.0 . . ?
C5 C4 C9 120.0 . . ?
C3 C4 C9 117(3) . . ?
C3 C4 C5 123(3) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.0 . . ?
C8 C7 H7 120.0 . . ?
C9 C8 H8 120.0 . . ?
C7 C8 C9 120.0 . . ?
C7 C8 H8 120.0 . . ?
C4 C3 H3 115.2 . . ?
C2 C3 C4 130(4) . . ?
C2 C3 H3 115.2 . . ?
C3 C2 H2A 124.8 . . ?
C3 C2 C1 110(5) . . ?
C1 C2 H2A 124.8 . . ?
O1 C1 C10 126(4) . . ?
O1 C1 C2 111(4) . . ?
C10 C1 C2 123(5) . . ?
N2 C13 H13A 112.0 . . ?
N2 C13 H13B 112.0 . . ?
H13A C13 H13B 109.6 . . ?
C12 C13 N2 99(3) . . ?
C12 C13 H13A 112.0 . . ?
C12 C13 H13B 112.0 . . ?
N4 C28 H28A 110.6 . . ?
N4 C28 H28B 110.6 . . ?
N4 C28 C27 106(3) . . ?
H28A C28 H28B 108.7 . . ?
C27 C28 H28A 110.6 . . ?
C27 C28 H28B 110.6 . . ?
N3 C27 C28 110(3) . . ?
N3 C27 H27A 109.7 . . ?
N3 C27 H27B 109.7 . . ?
C28 C27 H27A 109.7 . . ?
C28 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
C16 C17 H17 119.1 . . ?
C16 C17 C18 122(5) . . ?
C18 C17 H17 119.1 . . ?
N1 C12 C13 111(3) . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
N1 C11 C10 133(4) . . ?
N1 C11 H11 113.4 . . ?
C10 C11 H11 113.4 . . ?
N4 C29 H29A 108.6 . . ?
N4 C29 H29B 108.6 . . ?
N4 C29 C30 115(3) . . ?
H29A C29 H29B 107.6 . . ?
C30 C29 H29A 108.6 . . ?
C30 C29 H29B 108.6 . . ?
C19 C18 C17 118(3) . . ?
C19 C18 H18 121.2 . . ?
C17 C18 H18 121.2 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
N2 C14 C15 112(2) . . ?
N2 C14 H14A 109.3 . . ?
N2 C14 H14B 109.3 . . ?
C15 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 O2 C16 C25 21(3) . . . . ?
Fe1 O2 C16 C17 -163(2) . . . . ?
Fe1 O1 C1 C10 17(3) . . . . ?
Fe1 O1 C1 C2 -155.5(18) . . . . ?
Fe1 N3 C26 C25 -2(5) . . . . ?
Fe1 N3 C27 C28 -33(3) . . . . ?
Fe1 N4 C28 C27 -36(3) . . . . ?
Fe1 N4 C29 C30 -179.4(18) . . . . ?
Fe1 N1 C12 C13 -44(3) . . . . ?
Fe1 N1 C11 C10 -16(4) . . . . ?
Fe1 N2 C13 C12 -44(3) . . . . ?
Fe1 N2 C14 C15 179.6(19) . . . . ?
O2 Fe1 O1 C1 61(2) . . . . ?
O2 Fe1 N3 C26 17(3) . . . . ?
O2 Fe1 N3 C27 -168.5(19) . . . . ?
O2 Fe1 N1 C12 103.3(18) . . . . ?
O2 Fe1 N1 C11 -66(2) . . . . ?
O2 C16 C17 C18 -174(3) . . . . ?
O1 Fe1 O2 C16 64.1(19) . . . . ?
O1 Fe1 N3 C26 -74(3) . . . . ?
O1 Fe1 N3 C27 100.7(19) . . . . ?
O1 Fe1 N1 C12 -166.1(18) . . . . ?
O1 Fe1 N1 C11 25(2) . . . . ?
N3 Fe1 O2 C16 -25.3(19) . . . . ?
N3 Fe1 O1 C1 152(2) . . . . ?
N4 Fe1 O1 C1 -122(2) . . . . ?
N4 Fe1 N3 C26 -164(3) . . . . ?
N4 Fe1 N3 C27 10(2) . . . . ?
N4 Fe1 N1 C12 -75.1(19) . . . . ?
N4 Fe1 N1 C11 116(2) . . . . ?
N4 C28 C27 N3 46(3) . . . . ?
N1 Fe1 O2 C16 158(2) . . . . ?
N1 Fe1 O1 C1 -27(2) . . . . ?
N2 Fe1 O2 C16 -121.9(19) . . . . ?
N2 Fe1 N3 C26 108(3) . . . . ?
N2 Fe1 N3 C27 -77.8(19) . . . . ?
N2 Fe1 N1 C12 12.3(18) . . . . ?
N2 Fe1 N1 C11 -157(2) . . . . ?
N2 C13 C12 N1 56(3) . . . . ?
C25 C24 C23 C22 -179.7(18) . . . . ?
C25 C16 C17 C18 1(4) . . . . ?
C19 C24 C23 C22 0.0 . . . . ?
C24 C25 C26 N3 175(3) . . . . ?
C24 C25 C16 O2 176(2) . . . . ?
C24 C25 C16 C17 0(3) . . . . ?
C24 C19 C20 C21 0.0 . . . . ?
C24 C19 C18 C17 5(4) . . . . ?
C24 C23 C22 C21 0.0 . . . . ?
C23 C22 C21 C20 0.0 . . . . ?
C22 C21 C20 C19 0.0 . . . . ?
C20 C19 C24 C25 179.8(18) . . . . ?
C20 C19 C24 C23 0.0 . . . . ?
C20 C19 C18 C17 -178(2) . . . . ?
C26 N3 C27 C28 142(3) . . . . ?
C26 C25 C24 C19 176(2) . . . . ?
C26 C25 C24 C23 -5(3) . . . . ?
C26 C25 C16 O2 1(4) . . . . ?
C26 C25 C16 C17 -174(3) . . . . ?
C16 C25 C24 C19 1(2) . . . . ?
C16 C25 C24 C23 -179.0(17) . . . . ?
C16 C25 C26 N3 -11(5) . . . . ?
C16 C17 C18 C19 -4(5) . . . . ?
C10 C9 C4 C5 173(2) . . . . ?
C10 C9 C4 C3 -9(3) . . . . ?
C10 C9 C8 C7 -173(2) . . . . ?
C9 C10 C1 O1 -179(2) . . . . ?
C9 C10 C1 C2 -7(4) . . . . ?
C9 C10 C11 N1 179(3) . . . . ?
C9 C4 C5 C6 0.0 . . . . ?
C9 C4 C3 C2 12(5) . . . . ?
C4 C9 C8 C7 0.0 . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C4 C3 C2 C1 -11(6) . . . . ?
C5 C4 C3 C2 -170(3) . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C8 C9 C4 C5 0.0 . . . . ?
C8 C9 C4 C3 178(3) . . . . ?
C3 C4 C5 C6 -178(3) . . . . ?
C3 C2 C1 O1 -179(3) . . . . ?
C3 C2 C1 C10 8(4) . . . . ?
C1 C10 C9 C4 7(3) . . . . ?
C1 C10 C9 C8 -179.9(19) . . . . ?
C1 C10 C11 N1 -2(4) . . . . ?
C13 N2 C14 C15 -57(3) . . . . ?
C28 N4 C29 C30 -57(3) . . . . ?
C27 N3 C26 C25 -177(3) . . . . ?
C12 N1 C11 C10 177(3) . . . . ?
C11 N1 C12 C13 124(3) . . . . ?
C11 C10 C9 C4 -174(2) . . . . ?
C11 C10 C9 C8 0(4) . . . . ?
C11 C10 C1 O1 1(4) . . . . ?
C11 C10 C1 C2 173(3) . . . . ?
C29 N4 C28 C27 -163(3) . . . . ?
C18 C19 C24 C25 -4(3) . . . . ?
C18 C19 C24 C23 176(3) . . . . ?
C18 C19 C20 C21 -177(2) . . . . ?
C14 N2 C13 C12 -168(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_tb67rt3-2m
_database_code_depnum_ccdc_archive 'CCDC 1843553'
_audit_update_record             
;
2018-08-17 deposited with the CCDC.
2018-08-20 downloaded from the CCDC.
;
_audit_creation_date             2017-11-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5375)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H34 Fe N4 O2, 0.5(H2 O), Br'
_chemical_formula_sum            'C30 H35 Br Fe N4 O2.50'
_chemical_formula_weight         627.38
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   46.308(4)
_cell_length_b                   20.8116(15)
_cell_length_c                   19.6811(17)
_cell_angle_alpha                90
_cell_angle_beta                 97.514(7)
_cell_angle_gamma                90
_cell_volume                     18805(3)
_cell_formula_units_Z            24
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293
_cell_measurement_theta_max      50
_cell_measurement_theta_min      3.2
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.612
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.484
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             7776
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0989
_diffrn_reflns_av_unetI/netI     0.0914
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16881
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        33.412
_diffrn_reflns_theta_max         33.412
_diffrn_reflns_theta_min         5.554
_diffrn_ambient_temperature      293
_diffrn_detector                 'Image plate'
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku Spider'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  'Rigaku VariMax-HF Confocal Optical System'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_source                   'Rigaku MM007 rotating anode'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1215
_reflns_number_total             3540
_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       'FSProcess in Process-Auto (Rigaku, 1998)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'FSProcess in Process-Auto (Rigaku, 1998)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     886
_refine_ls_number_reflns         3540
_refine_ls_number_restraints     663
_refine_ls_R_factor_all          0.2470
_refine_ls_R_factor_gt           0.1631
_refine_ls_restrained_S_all      1.840
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3696
_refine_ls_wR_factor_ref         0.4112
_refine_special_details          
;
The data quality was mediocre despite extensive screening of individual crystals and the use of an intense X-ray source and a highly sensitive detector. Only data with I > 2sigma(I) were used in the refinement, which extended to a resolution of 1.4 angstrom.  Despite these limitations, structure solution and refinement proceeded with recourse to a multitude of restraints and constraints, as listed in both the _olex2_refinement_description and the .ins file below. Certain H atoms were fixed to allow the refinement to converge. The limited data quality led to CheckCif alerts regarding the low resolution, poor data:parameter ratio, bond precision, refinement statistics and other less attractive features of the final structure. As noted above, this stems from the very low crystallinity intrinsic to this compound. As such, while the molecular structure is clear bond lengths can be used for comparative purposes guided by their esds, the model should be treated with appropriate caution. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C45-C44 \\sim C60-C59 \\sim C30-C29 \\sim C15-C14 \\sim C75-C74 \\sim C90-C89
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(N11) \\sim
Ueq, Uanis(C2) \\sim Ueq, Uanis(N10) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(N7)
\\sim Ueq, Uanis(N12) \\sim Ueq, Uanis(N9) \\sim Ueq, Uanis(N8) \\sim Ueq: with
sigma of 0.05 and sigma for terminal atoms of 0.1
: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(N6) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(N2) \\sim
Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C65) \\sim Ueq: with sigma of 0.0005 and sigma for terminal atoms of 0.001
Uanis(C72) \\sim Ueq: with sigma of 0.0005 and sigma for terminal atoms of 0.001
Uanis(O1) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(O6) \\sim
Ueq, Uanis(O3) \\sim Ueq, Uanis(O4) \\sim Ueq, : with sigma of 0.1 and sigma
for terminal atoms of 0.2
Uanis(N1) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(N4) \\sim
Ueq, Uanis(N9) \\sim Ueq, Uanis(N10) \\sim Ueq, Uanis(N11) \\sim Ueq,
Uanis(N12) \\sim Ueq, Uanis(N5) \\sim Ueq, Uanis(N6) \\sim Ueq, Uanis(N7) \\sim
Ueq, Uanis(N8) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C12) \\sim Ueq: with sigma of 0.0005 and sigma for terminal atoms of 0.001
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq,
Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq,
Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C22)
\\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C25) \\sim Ueq,
Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C29)
\\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C62) \\sim Ueq,
Uanis(C63) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C66)
\\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C69) \\sim Ueq,
Uanis(C70) \\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C73)
\\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C76) \\sim Ueq,
Uanis(C77) \\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C80)
\\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(C83) \\sim Ueq,
Uanis(C84) \\sim Ueq, Uanis(C85) \\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C87)
\\sim Ueq, Uanis(C88) \\sim Ueq, Uanis(C89) \\sim Ueq, Uanis(C90) \\sim Ueq,
Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C34)
\\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C37) \\sim Ueq,
Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C41)
\\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C44) \\sim Ueq,
Uanis(C45) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C48)
\\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C51) \\sim Ueq,
Uanis(C52) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C55)
\\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C58) \\sim Ueq,
Uanis(C59) \\sim Ueq, Uanis(C60) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Fixed Sof: O1W(0.5) H1WA(0.5) H1WB(0.5) O2W(0.5) H2WA(0.5) H2WB(0.5) O3W(0.5)
 H3WA(0.5) H3WB(0.5)
 Fixed Uiso: O1W(0.2) H1WA(0.3) H1WB(0.3) O2W(0.2) H2WA(0.3) H2WB(0.3)
 O3W(0.2) H3WA(0.3) H3WB(0.3)
 Fixed X: O1W(0.64454) H1WA(0.63527) H1WB(0.63329) O2W(0.68752) H2WA(0.677)
 H2WB(0.678) O3W(0.5179) H3WA(0.532) H3WB(0.50081)
 Fixed Y: O1W(0.44088) H1WA(0.42798) H1WB(0.463381) O2W(0.579599)
 H2WA(0.617001) H2WB(0.541) O3W(0.91928) H3WA(0.91678) H3WB(0.902609)
 Fixed Z: O1W(0.48319) H1WA(0.515221) H1WB(0.454969) O2W(0.847449) H2WA(0.85)
 H2WB(0.845) O3W(0.64367) H3WA(0.67922) H3WB(0.65309)
5.a Ternary CH refined with riding coordinates:
 N2(H2), N4(H4), N10(H10A), N12(H12), N6(H6), N8(H8A)
5.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C27(H27A,H27B), C28(H28A,
 H28B), C29(H29A,H29B), C72(H72A,H72B), C73(H73A,H73B), C74(H74A,H74B),
 C87(H87A,H87B), C88(H88A,H88B), C89(H89A,H89B), C42(H42A,H42B), C43(H43A,H43B),
  C44(H44A,H44B), C57(H57A,H57B), C58(H58A,H58B), C59(H59A,H59B)
5.c Me refined with riding coordinates:
 C15(H15A,H15B,H15C), C30(H30A,H30B,H30C), C75(H75A,H75B,H75C)
5.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4A), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C18(H18),
 C19(H19), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C63(H63), C64(H64),
  C67(H67), C68(H68), C69(H69), C70(H70), C71(H71), C78(H78), C79(H79),
 C82(H82), C83(H83), C84(H84), C85(H85), C86(H86), C33(H33), C34(H34), C37(H37),
  C38(H38), C39(H39), C40(H40), C41(H41), C48(H48), C49(H49), C52(H52),
 C53(H53), C54(H54), C55(H55), C56(H56)
5.e Naphthalene refined as free rotating group:
 C1(C2,C3,C4,C5,C6,C7,C8,C9,C10), C16(C17,C18,C19,C20,C21,C22,C23,C24,C25),
 C61(C62,C63,C64,C65,C66,C67,C68,C69,C70), C76(C77,C78,C79,C80,C81,C82,C83,C84,
 C85), C31(C32,C33,C34,C35,C36,C37,C38,C39,C40), C46(C47,C48,C49,C50,C51,C52,
 C53,C54,C55)
5.f Idealised Me refined as rotating group:
 C90(H90A,H90B,H90C), C45(H45A,H45B,H45C), C60(H60A,H60B,H60C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.61037(18) 0.7378(5) 0.6153(4) 0.116(3) Uani 1 1 d . . . . .
O1 O 0.5937(6) 0.6588(16) 0.5851(16) 0.129(12) Uani 1 1 d . U . . .
O2 O 0.6407(5) 0.7288(13) 0.5616(14) 0.097(10) Uani 1 1 d . U . . .
N1 N 0.5864(9) 0.779(2) 0.537(2) 0.133(16) Uani 1 1 d . U . . .
N2 N 0.6259(8) 0.8288(17) 0.6450(19) 0.116(13) Uani 1 1 d . U . . .
H2 H 0.6149 0.8445 0.6810 0.139 Uiso 1 1 calc R U . . .
N3 N 0.6335(8) 0.6931(19) 0.690(2) 0.116(14) Uani 1 1 d . U . . .
N4 N 0.5799(8) 0.751(2) 0.680(2) 0.153(17) Uani 1 1 d . U . . .
H4 H 0.5798 0.7938 0.6993 0.183 Uiso 1 1 calc R . . . .
C1 C 0.5738(5) 0.6855(14) 0.4679(13) 0.113(18) Uani 1 1 d . U . . .
C2 C 0.5814(5) 0.6436(19) 0.5223(11) 0.15(2) Uani 1 1 d G U . . .
C3 C 0.5769(5) 0.5779(18) 0.5134(13) 0.21(3) Uani 1 1 d G U . . .
H3 H 0.5819 0.5499 0.5498 0.255 Uiso 1 1 calc R . . . .
C4 C 0.5647(5) 0.5542(12) 0.4500(15) 0.18(2) Uani 1 1 d G U . . .
H4A H 0.5616 0.5103 0.4441 0.218 Uiso 1 1 calc R . . . .
C5 C 0.5571(3) 0.5961(9) 0.3956(12) 0.145(19) Uani 1 1 d G U . . .
C6 C 0.5617(3) 0.6618(9) 0.4046(12) 0.118(17) Uani 1 1 d G U . . .
C7 C 0.5541(5) 0.7037(10) 0.3502(15) 0.16(2) Uani 1 1 d G U . . .
H7 H 0.5571 0.7476 0.3562 0.193 Uiso 1 1 calc R . . . .
C8 C 0.5419(5) 0.6800(16) 0.2869(13) 0.17(2) Uani 1 1 d G U . . .
H8 H 0.5368 0.7080 0.2505 0.204 Uiso 1 1 calc R . . . .
C9 C 0.5373(4) 0.6143(17) 0.2779(11) 0.129(18) Uani 1 1 d G U . . .
H9 H 0.5291 0.5985 0.2355 0.155 Uiso 1 1 calc R . . . .
C10 C 0.5449(4) 0.5724(12) 0.3323(14) 0.17(2) Uani 1 1 d G U . . .
H10 H 0.5418 0.5285 0.3263 0.206 Uiso 1 1 calc R . . . .
C11 C 0.5750(9) 0.754(3) 0.481(3) 0.12(2) Uani 1 1 d . U . . .
H11 H 0.5668 0.7807 0.4463 0.139 Uiso 1 1 calc R . . . .
C12 C 0.5875(10) 0.849(3) 0.548(2) 0.134(12) Uani 1 1 d . U . . .
H12A H 0.5820 0.8703 0.5047 0.161 Uiso 1 1 calc R . . . .
H12B H 0.5736 0.8603 0.5786 0.161 Uiso 1 1 calc R . . . .
C13 C 0.6164(9) 0.870(2) 0.577(2) 0.125(18) Uani 1 1 d . U . . .
H13A H 0.6160 0.9152 0.5883 0.150 Uiso 1 1 calc R . . . .
H13B H 0.6301 0.8632 0.5447 0.150 Uiso 1 1 calc R . . . .
C14 C 0.6577(12) 0.832(2) 0.671(3) 0.17(2) Uani 1 1 d D U . . .
H14A H 0.6691 0.8201 0.6353 0.200 Uiso 1 1 calc R . . . .
H14B H 0.6622 0.8023 0.7091 0.200 Uiso 1 1 calc R . . . .
C15 C 0.6657(10) 0.900(2) 0.695(3) 0.21(3) Uani 1 1 d D U . . .
H15A H 0.6861 0.9021 0.7123 0.311 Uiso 1 1 calc R . . . .
H15B H 0.6614 0.9294 0.6578 0.311 Uiso 1 1 calc R . . . .
H15C H 0.6546 0.9118 0.7315 0.311 Uiso 1 1 calc R . . . .
C16 C 0.6662(5) 0.6417(12) 0.6243(15) 0.096(16) Uani 1 1 d . U . . .
C17 C 0.6599(5) 0.6827(11) 0.5685(19) 0.12(2) Uani 1 1 d G U . . .
C18 C 0.6730(6) 0.6729(13) 0.5096(16) 0.17(2) Uani 1 1 d G U . . .
H18 H 0.6688 0.7003 0.4723 0.202 Uiso 1 1 calc R . . . .
C19 C 0.6923(6) 0.6222(14) 0.5065(11) 0.17(2) Uani 1 1 d G U . . .
H19 H 0.7010 0.6156 0.4671 0.206 Uiso 1 1 calc R . . . .
C20 C 0.6986(4) 0.5812(11) 0.5623(11) 0.155(19) Uani 1 1 d G U . . .
C21 C 0.6855(4) 0.5909(11) 0.6212(11) 0.15(2) Uani 1 1 d G U . . .
C22 C 0.6918(6) 0.5500(14) 0.6769(11) 0.19(2) Uani 1 1 d G U . . .
H22 H 0.6831 0.5565 0.7163 0.227 Uiso 1 1 calc R . . . .
C23 C 0.7111(6) 0.4992(13) 0.6738(15) 0.20(3) Uani 1 1 d G U . . .
H23 H 0.7153 0.4718 0.7111 0.246 Uiso 1 1 calc R . . . .
C24 C 0.7241(5) 0.4895(12) 0.6149(18) 0.141(18) Uani 1 1 d G U . . .
H24 H 0.7370 0.4555 0.6128 0.169 Uiso 1 1 calc R . . . .
C25 C 0.7179(5) 0.5304(13) 0.5591(15) 0.26(3) Uani 1 1 d G U . . .
H25 H 0.7266 0.5239 0.5197 0.308 Uiso 1 1 calc R . . . .
C26 C 0.6568(10) 0.650(2) 0.683(2) 0.111(19) Uani 1 1 d . U . . .
H26 H 0.6654 0.6276 0.7216 0.133 Uiso 1 1 calc R . . . .
C27 C 0.6201(10) 0.703(2) 0.750(3) 0.13(2) Uani 1 1 d . U . . .
H27A H 0.6237 0.7464 0.7663 0.162 Uiso 1 1 calc R . . . .
H27B H 0.6290 0.6740 0.7860 0.162 Uiso 1 1 calc R . . . .
C28 C 0.5889(12) 0.691(3) 0.740(3) 0.19(3) Uani 1 1 d . U . . .
H28A H 0.5800 0.6980 0.7809 0.233 Uiso 1 1 calc R . . . .
H28B H 0.5841 0.6487 0.7214 0.233 Uiso 1 1 calc R . . . .
C29 C 0.5482(13) 0.726(3) 0.648(3) 0.22(3) Uani 1 1 d D U . . .
H29A H 0.5421 0.7472 0.6046 0.264 Uiso 1 1 calc R . . . .
H29B H 0.5489 0.6797 0.6389 0.264 Uiso 1 1 calc R . . . .
C30 C 0.5269(13) 0.740(3) 0.699(3) 0.27(3) Uani 1 1 d D U . . .
H30A H 0.5078 0.7248 0.6801 0.408 Uiso 1 1 calc R . . . .
H30B H 0.5331 0.7176 0.7409 0.408 Uiso 1 1 calc R . . . .
H30C H 0.5263 0.7850 0.7067 0.408 Uiso 1 1 calc R . . . .
Fe3 Fe 0.44411(19) 0.7615(5) 0.4491(4) 0.116(4) Uani 1 1 d . . . . .
O5 O 0.4734(6) 0.7684(13) 0.3953(14) 0.113(11) Uani 1 1 d . U . . .
O6 O 0.4284(7) 0.8394(18) 0.4199(16) 0.144(13) Uani 1 1 d . U . . .
N9 N 0.4677(8) 0.807(2) 0.526(2) 0.114(15) Uani 1 1 d . U . . .
N10 N 0.4106(10) 0.754(3) 0.513(2) 0.18(2) Uani 1 1 d . U . . .
H10A H 0.4115 0.7108 0.5335 0.220 Uiso 1 1 calc R . . . .
N11 N 0.4212(8) 0.7211(17) 0.366(2) 0.118(15) Uani 1 1 d . U . . .
N12 N 0.4586(8) 0.6723(19) 0.4778(19) 0.124(15) Uani 1 1 d . U . . .
H12 H 0.4474 0.6554 0.5129 0.148 Uiso 1 1 calc R . . . .
C61 C 0.4990(5) 0.8616(13) 0.4571(15) 0.112(18) Uani 1 1 d . U . . .
C62 C 0.4916(5) 0.8193(11) 0.4029(19) 0.12(2) Uani 1 1 d G U . . .
C63 C 0.5045(6) 0.8254(12) 0.3433(16) 0.15(2) Uani 1 1 d G U . . .
H63 H 0.4995 0.7971 0.3070 0.178 Uiso 1 1 calc R . . . .
C64 C 0.5248(6) 0.8737(14) 0.3378(11) 0.15(2) Uani 1 1 d G U . . .
H64 H 0.5334 0.8778 0.2978 0.179 Uiso 1 1 calc R . . . .
C65 C 0.5322(4) 0.9160(11) 0.3919(11) 0.167(12) Uani 1 1 d G U . . .
C66 C 0.5193(4) 0.9100(11) 0.4516(11) 0.20(2) Uani 1 1 d G U . . .
C67 C 0.5267(6) 0.9522(14) 0.5057(12) 0.23(3) Uani 1 1 d G U . . .
H67 H 0.5181 0.9482 0.5456 0.277 Uiso 1 1 calc R . . . .
C68 C 0.5470(6) 1.0006(13) 0.5002(16) 0.18(2) Uani 1 1 d G U . . .
H68 H 0.5520 1.0289 0.5364 0.222 Uiso 1 1 calc R . . . .
C69 C 0.5599(5) 1.0066(12) 0.4405(19) 0.15(2) Uani 1 1 d G U . . .
H69 H 0.5734 1.0390 0.4369 0.180 Uiso 1 1 calc R . . . .
C70 C 0.5525(5) 0.9643(13) 0.3864(15) 0.32(4) Uani 1 1 d G U . . .
H70 H 0.5611 0.9684 0.3465 0.380 Uiso 1 1 calc R . . . .
C71 C 0.4863(10) 0.847(2) 0.513(2) 0.10(2) Uani 1 1 d . U . . .
H71 H 0.4928 0.8732 0.5504 0.120 Uiso 1 1 calc R . . . .
C72 C 0.4554(10) 0.798(3) 0.585(3) 0.141(13) Uani 1 1 d . U . . .
H72A H 0.4623 0.8309 0.6179 0.170 Uiso 1 1 calc R . . . .
H72B H 0.4613 0.7566 0.6043 0.170 Uiso 1 1 calc R . . . .
C73 C 0.4181(12) 0.801(3) 0.569(3) 0.20(3) Uani 1 1 d . U . . .
H73A H 0.4094 0.7891 0.6096 0.243 Uiso 1 1 calc R . . . .
H73B H 0.4114 0.8438 0.5549 0.243 Uiso 1 1 calc R . . . .
C74 C 0.3842(15) 0.762(3) 0.478(3) 0.24(4) Uani 1 1 d D U . . .
H74A H 0.3809 0.7306 0.4413 0.290 Uiso 1 1 calc R . . . .
H74B H 0.3823 0.8045 0.4585 0.290 Uiso 1 1 calc R . . . .
C75 C 0.3620(18) 0.752(4) 0.528(4) 0.38(5) Uani 1 1 d D U . . .
H75A H 0.3427 0.7575 0.5046 0.575 Uiso 1 1 calc R . . . .
H75B H 0.3640 0.7097 0.5473 0.575 Uiso 1 1 calc R . . . .
H75C H 0.3654 0.7833 0.5645 0.575 Uiso 1 1 calc R . . . .
C76 C 0.4071(5) 0.8150(15) 0.3014(14) 0.14(2) Uani 1 1 d . U . . .
C77 C 0.4160(4) 0.856(2) 0.3556(11) 0.13(2) Uani 1 1 d G U . . .
C78 C 0.4127(5) 0.922(2) 0.3469(14) 0.20(2) Uani 1 1 d G U . . .
H78 H 0.4186 0.9500 0.3831 0.244 Uiso 1 1 calc R . . . .
C79 C 0.4005(5) 0.9470(13) 0.2839(16) 0.22(3) Uani 1 1 d G U . . .
H79 H 0.3983 0.9912 0.2781 0.268 Uiso 1 1 calc R . . . .
C80 C 0.3917(3) 0.9057(10) 0.2298(12) 0.18(2) Uani 1 1 d G U . . .
C81 C 0.3949(3) 0.8397(10) 0.2385(11) 0.117(17) Uani 1 1 d G U . . .
C82 C 0.3861(5) 0.7983(11) 0.1843(15) 0.139(19) Uani 1 1 d G U . . .
H82 H 0.3883 0.7542 0.1902 0.167 Uiso 1 1 calc R . . . .
C83 C 0.3739(4) 0.8230(17) 0.1214(12) 0.146(19) Uani 1 1 d G U . . .
H83 H 0.3680 0.7953 0.0851 0.175 Uiso 1 1 calc R . . . .
C84 C 0.3706(4) 0.8889(19) 0.1126(12) 0.16(2) Uani 1 1 d G U . . .
H84 H 0.3624 0.9054 0.0705 0.190 Uiso 1 1 calc R . . . .
C85 C 0.3795(5) 0.9303(13) 0.1668(15) 0.21(3) Uani 1 1 d G U . . .
H85 H 0.3773 0.9744 0.1610 0.255 Uiso 1 1 calc R . . . .
C86 C 0.4097(10) 0.759(3) 0.317(3) 0.13(2) Uani 1 1 d . U . . .
H86 H 0.3999 0.7342 0.2822 0.156 Uiso 1 1 calc R . . . .
C87 C 0.4215(10) 0.651(2) 0.382(2) 0.132(18) Uani 1 1 d . U . . .
H87A H 0.4085 0.6426 0.4154 0.158 Uiso 1 1 calc R . . . .
H87B H 0.4149 0.6271 0.3406 0.158 Uiso 1 1 calc R . . . .
C88 C 0.4510(10) 0.633(2) 0.408(2) 0.14(2) Uani 1 1 d . U . . .
H88A H 0.4644 0.6431 0.3762 0.167 Uiso 1 1 calc R . . . .
H88B H 0.4520 0.5867 0.4175 0.167 Uiso 1 1 calc R . . . .
C89 C 0.4902(10) 0.668(2) 0.502(2) 0.125(19) Uani 1 1 d D U . . .
H89A H 0.4955 0.6995 0.5379 0.150 Uiso 1 1 calc R . . . .
H89B H 0.5012 0.6775 0.4645 0.150 Uiso 1 1 calc R . . . .
C90 C 0.4980(9) 0.602(2) 0.529(2) 0.17(2) Uani 1 1 d D U . . .
H90A H 0.4890 0.5703 0.4979 0.252 Uiso 1 1 calc GR . . . .
H90B H 0.4912 0.5966 0.5730 0.252 Uiso 1 1 calc GR . . . .
H90C H 0.5187 0.5965 0.5345 0.252 Uiso 1 1 calc GR . . . .
Fe2 Fe 0.72328(17) 0.7371(5) 0.2185(4) 0.112(4) Uani 1 1 d . . . . .
O3 O 0.6929(7) 0.7299(14) 0.2724(14) 0.125(11) Uani 1 1 d . U . . .
O4 O 0.7396(6) 0.6586(17) 0.2473(16) 0.137(12) Uani 1 1 d . U . . .
N5 N 0.6995(10) 0.688(2) 0.140(2) 0.134(17) Uani 1 1 d . U . . .
N6 N 0.7516(7) 0.740(2) 0.152(2) 0.162(19) Uani 1 1 d . U . . .
H6 H 0.7491 0.7826 0.1318 0.194 Uiso 1 1 calc R U . . .
N7 N 0.7449(8) 0.785(2) 0.297(2) 0.140(17) Uani 1 1 d . U . . .
N8 N 0.7084(7) 0.8276(17) 0.1882(17) 0.096(13) Uani 1 1 d . U . . .
H8A H 0.7202 0.8459 0.1551 0.115 Uiso 1 1 calc R . . . .
C31 C 0.6657(5) 0.6411(12) 0.2076(15) 0.14(2) Uani 1 1 d . U . . .
C32 C 0.6731(5) 0.6825(10) 0.2625(18) 0.094(18) Uani 1 1 d G U . . .
C33 C 0.6612(5) 0.6736(12) 0.3231(15) 0.102(16) Uani 1 1 d G U . . .
H33 H 0.6662 0.7013 0.3599 0.122 Uiso 1 1 calc R . . . .
C34 C 0.6419(5) 0.6233(13) 0.3288(11) 0.15(2) Uani 1 1 d G U . . .
H34 H 0.6340 0.6174 0.3693 0.175 Uiso 1 1 calc R . . . .
C35 C 0.6345(4) 0.5819(10) 0.2738(11) 0.129(17) Uani 1 1 d G U . . .
C36 C 0.6464(4) 0.5908(10) 0.2132(10) 0.122(17) Uani 1 1 d G U . . .
C37 C 0.6390(6) 0.5494(13) 0.1583(11) 0.19(2) Uani 1 1 d G U . . .
H37 H 0.6469 0.5554 0.1177 0.225 Uiso 1 1 calc R . . . .
C38 C 0.6197(6) 0.4991(12) 0.1640(16) 0.20(3) Uani 1 1 d G U . . .
H38 H 0.6147 0.4714 0.1272 0.244 Uiso 1 1 calc R . . . .
C39 C 0.6078(5) 0.4903(11) 0.2246(19) 0.17(2) Uani 1 1 d G U . . .
H39 H 0.5949 0.4566 0.2284 0.205 Uiso 1 1 calc R . . . .
C40 C 0.6152(5) 0.5317(12) 0.2795(15) 0.29(3) Uani 1 1 d G U . . .
H40 H 0.6073 0.5257 0.3201 0.342 Uiso 1 1 calc R . . . .
C41 C 0.6779(12) 0.655(3) 0.155(3) 0.15(3) Uani 1 1 d . U . . .
H41 H 0.6684 0.6350 0.1163 0.186 Uiso 1 1 calc R . . . .
C42 C 0.7138(14) 0.700(3) 0.082(3) 0.19(3) Uani 1 1 d . U . . .
H42A H 0.7067 0.6703 0.0458 0.222 Uiso 1 1 calc R . . . .
H42B H 0.7087 0.7433 0.0653 0.222 Uiso 1 1 calc R . . . .
C43 C 0.7410(13) 0.696(3) 0.094(3) 0.17(2) Uani 1 1 d . U . . .
H43A H 0.7497 0.7078 0.0533 0.200 Uiso 1 1 calc R . . . .
H43B H 0.7465 0.6518 0.1056 0.200 Uiso 1 1 calc R . . . .
C44 C 0.7827(12) 0.739(3) 0.186(3) 0.21(3) Uani 1 1 d D U . . .
H44A H 0.7861 0.6998 0.2119 0.247 Uiso 1 1 calc R . . . .
H44B H 0.7855 0.7748 0.2174 0.247 Uiso 1 1 calc R . . . .
C45 C 0.8054(12) 0.744(3) 0.136(3) 0.27(3) Uani 1 1 d D U . . .
H45A H 0.8110 0.7879 0.1317 0.402 Uiso 1 1 calc GR . . . .
H45B H 0.7972 0.7276 0.0919 0.402 Uiso 1 1 calc GR . . . .
H45C H 0.8222 0.7188 0.1532 0.402 Uiso 1 1 calc GR . . . .
C46 C 0.7597(5) 0.6853(14) 0.3649(14) 0.114(17) Uani 1 1 d . U . . .
C47 C 0.7518(5) 0.644(2) 0.3097(12) 0.13(2) Uani 1 1 d G U . . .
C48 C 0.7556(5) 0.5785(19) 0.3176(13) 0.23(3) Uani 1 1 d G U . . .
H48 H 0.7503 0.5512 0.2807 0.273 Uiso 1 1 calc R . . . .
C49 C 0.7674(6) 0.5534(12) 0.3806(16) 0.23(3) Uani 1 1 d G U . . .
H49 H 0.7700 0.5093 0.3859 0.280 Uiso 1 1 calc R . . . .
C50 C 0.7754(4) 0.5943(10) 0.4358(12) 0.17(2) Uani 1 1 d G U . . .
C51 C 0.7715(3) 0.6602(10) 0.4279(12) 0.142(19) Uani 1 1 d G U . . .
C52 C 0.7795(5) 0.7011(11) 0.4830(15) 0.18(2) Uani 1 1 d G U . . .
H52 H 0.7769 0.7452 0.4778 0.211 Uiso 1 1 calc R . . . .
C53 C 0.7913(5) 0.6760(17) 0.5461(13) 0.18(2) Uani 1 1 d G U . . .
H53 H 0.7966 0.7034 0.5829 0.219 Uiso 1 1 calc R . . . .
C54 C 0.7951(4) 0.6101(18) 0.5539(12) 0.16(2) Uani 1 1 d G U . . .
H54 H 0.8030 0.5933 0.5961 0.188 Uiso 1 1 calc R . . . .
C55 C 0.7872(5) 0.5692(13) 0.4988(14) 0.17(2) Uani 1 1 d G U . . .
H55 H 0.7898 0.5251 0.5040 0.209 Uiso 1 1 calc R . . . .
C56 C 0.7566(9) 0.748(3) 0.346(3) 0.127(19) Uani 1 1 d . U . . .
H56 H 0.7663 0.7735 0.3806 0.152 Uiso 1 1 calc R . . . .
C57 C 0.7401(10) 0.855(2) 0.282(2) 0.130(18) Uani 1 1 d . U . . .
H57A H 0.7440 0.8791 0.3242 0.156 Uiso 1 1 calc R . . . .
H57B H 0.7535 0.8692 0.2512 0.156 Uiso 1 1 calc R . . . .
C58 C 0.7120(10) 0.866(3) 0.253(3) 0.15(2) Uani 1 1 d . U . . .
H58A H 0.7088 0.9109 0.2432 0.185 Uiso 1 1 calc R . . . .
H58B H 0.6983 0.8514 0.2830 0.185 Uiso 1 1 calc R . . . .
C59 C 0.6768(10) 0.832(2) 0.162(2) 0.128(19) Uani 1 1 d D U . . .
H59A H 0.6656 0.8183 0.1977 0.153 Uiso 1 1 calc R . . . .
H59B H 0.6725 0.8022 0.1238 0.153 Uiso 1 1 calc R . . . .
C60 C 0.6668(9) 0.898(2) 0.138(2) 0.18(2) Uani 1 1 d D U . . .
H60A H 0.6588 0.9203 0.1743 0.265 Uiso 1 1 calc GR . . . .
H60B H 0.6521 0.8950 0.0989 0.265 Uiso 1 1 calc GR . . . .
H60C H 0.6830 0.9224 0.1256 0.265 Uiso 1 1 calc GR . . . .
O1W O 0.6445 0.4409 0.4832 0.200 Uiso 0.5 1 d . U P . .
H1WA H 0.6353 0.4280 0.5152 0.300 Uiso 0.5 1 d . . P . .
H1WB H 0.6333 0.4634 0.4550 0.300 Uiso 0.5 1 d . . P . .
O2W O 0.6875 0.5796 0.8474 0.200 Uiso 0.5 1 d . U P . .
H2WA H 0.6770 0.6170 0.8500 0.300 Uiso 0.5 1 d . . P . .
H2WB H 0.6780 0.5410 0.8450 0.300 Uiso 0.5 1 d . . P . .
O3W O 0.5179 0.9193 0.6437 0.200 Uiso 0.5 1 d . U P . .
H3WA H 0.5320 0.9168 0.6792 0.300 Uiso 0.5 1 d . . P . .
H3WB H 0.5008 0.9026 0.6531 0.300 Uiso 0.5 1 d . . P . .
Br2 Br 0.57893(18) 0.6174(4) 0.8984(4) 0.223(4) Uani 1 1 d . . . . .
Br1 Br 0.58795(19) 0.8827(4) 0.7686(4) 0.238(4) Uani 1 1 d . . . . .
Br3 Br 0.75441(16) 0.6169(4) 0.9347(4) 0.224(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.88(3) . ?
Fe1 O2 1.87(3) . ?
Fe1 N1 1.98(5) . ?
Fe1 N2 2.08(4) . ?
Fe1 N3 1.94(4) . ?
Fe1 N4 2.03(3) . ?
O1 C2 1.33(3) . ?
O2 C17 1.31(3) . ?
N1 C11 1.27(5) . ?
N1 C12 1.46(5) . ?
N2 H2 0.9800 . ?
N2 C13 1.59(4) . ?
N2 C14 1.50(5) . ?
N3 C26 1.42(4) . ?
N3 C27 1.42(4) . ?
N4 H4 0.9800 . ?
N4 C28 1.72(6) . ?
N4 C29 1.60(6) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C1 C11 1.44(5) . ?
C2 C3 1.3900 . ?
C3 H3 0.9300 . ?
C3 C4 1.3900 . ?
C4 H4A 0.9300 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C5 C10 1.3900 . ?
C6 C7 1.3900 . ?
C7 H7 0.9300 . ?
C7 C8 1.3900 . ?
C8 H8 0.9300 . ?
C8 C9 1.3900 . ?
C9 H9 0.9300 . ?
C9 C10 1.3900 . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.45(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.52(2) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.3900 . ?
C16 C21 1.3900 . ?
C16 C26 1.31(5) . ?
C17 C18 1.3900 . ?
C18 H18 0.9300 . ?
C18 C19 1.3900 . ?
C19 H19 0.9300 . ?
C19 C20 1.3900 . ?
C20 C21 1.3900 . ?
C20 C25 1.3900 . ?
C21 C22 1.3900 . ?
C22 H22 0.9300 . ?
C22 C23 1.3900 . ?
C23 H23 0.9300 . ?
C23 C24 1.3900 . ?
C24 H24 0.9300 . ?
C24 C25 1.3900 . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.45(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.53(2) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
Fe3 O5 1.83(3) . ?
Fe3 O6 1.84(4) . ?
Fe3 N9 1.99(4) . ?
Fe3 N10 2.13(4) . ?
Fe3 N11 2.02(4) . ?
Fe3 N12 2.03(4) . ?
O5 C62 1.35(3) . ?
O6 C77 1.37(4) . ?
N9 C71 1.25(4) . ?
N9 C72 1.37(4) . ?
N10 H10A 0.9800 . ?
N10 C73 1.48(6) . ?
N10 C74 1.33(6) . ?
N11 C86 1.30(5) . ?
N11 C87 1.48(5) . ?
N12 H12 0.9800 . ?
N12 C88 1.59(5) . ?
N12 C89 1.49(4) . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C61 C71 1.35(5) . ?
C62 C63 1.3900 . ?
C63 H63 0.9300 . ?
C63 C64 1.3900 . ?
C64 H64 0.9300 . ?
C64 C65 1.3900 . ?
C65 C66 1.3900 . ?
C65 C70 1.3900 . ?
C66 C67 1.3900 . ?
C67 H67 0.9300 . ?
C67 C68 1.3900 . ?
C68 H68 0.9300 . ?
C68 C69 1.3900 . ?
C69 H69 0.9300 . ?
C69 C70 1.3900 . ?
C70 H70 0.9300 . ?
C71 H71 0.9300 . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C72 C73 1.72(6) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C74 C75 1.53(2) . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 C77 1.3900 . ?
C76 C81 1.3900 . ?
C76 C86 1.21(5) . ?
C77 C78 1.3900 . ?
C78 H78 0.9300 . ?
C78 C79 1.3900 . ?
C79 H79 0.9300 . ?
C79 C80 1.3900 . ?
C80 C81 1.3900 . ?
C80 C85 1.3900 . ?
C81 C82 1.3900 . ?
C82 H82 0.9300 . ?
C82 C83 1.3900 . ?
C83 H83 0.9300 . ?
C83 C84 1.3900 . ?
C84 H84 0.9300 . ?
C84 C85 1.3900 . ?
C85 H85 0.9300 . ?
C86 H86 0.9300 . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C87 C88 1.45(5) . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C89 C90 1.50(2) . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
Fe2 O3 1.88(3) . ?
Fe2 O4 1.86(3) . ?
Fe2 N5 2.04(5) . ?
Fe2 N6 1.97(4) . ?
Fe2 N7 2.00(4) . ?
Fe2 N8 2.07(4) . ?
O3 C32 1.34(3) . ?
O4 C47 1.32(3) . ?
N5 C41 1.28(5) . ?
N5 C42 1.43(5) . ?
N6 H6 0.9800 . ?
N6 C43 1.49(5) . ?
N6 C44 1.51(6) . ?
N7 C56 1.30(5) . ?
N7 C57 1.49(5) . ?
N8 H8A 0.9800 . ?
N8 C58 1.49(5) . ?
N8 C59 1.49(4) . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C31 C41 1.27(6) . ?
C32 C33 1.3900 . ?
C33 H33 0.9300 . ?
C33 C34 1.3900 . ?
C34 H34 0.9300 . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?
C35 C40 1.3900 . ?
C36 C37 1.3900 . ?
C37 H37 0.9300 . ?
C37 C38 1.3900 . ?
C38 H38 0.9300 . ?
C38 C39 1.3900 . ?
C39 H39 0.9300 . ?
C39 C40 1.3900 . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.26(6) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.53(2) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 C47 1.3900 . ?
C46 C51 1.3900 . ?
C46 C56 1.36(5) . ?
C47 C48 1.3900 . ?
C48 H48 0.9300 . ?
C48 C49 1.3900 . ?
C49 H49 0.9300 . ?
C49 C50 1.3900 . ?
C50 C51 1.3900 . ?
C50 C55 1.3900 . ?
C51 C52 1.3900 . ?
C52 H52 0.9300 . ?
C52 C53 1.3900 . ?
C53 H53 0.9300 . ?
C53 C54 1.3900 . ?
C54 H54 0.9300 . ?
C54 C55 1.3900 . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C58 1.37(5) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C60 1.52(2) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
O1W H1WA 0.85119(6) . ?
O1W H1WB 0.85057(6) . ?
O2W H2WA 0.92310(6) . ?
O2W H2WB 0.91455(6) . ?
O3W H3WA 0.89389(10) . ?
O3W H3WB 0.90526(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
O1 Fe1 N1 88.0(17) . . ?
O1 Fe1 N2 175.4(14) . . ?
O1 Fe1 N3 89.2(14) . . ?
O1 Fe1 N4 91.2(15) . . ?
O2 Fe1 O1 92.4(13) . . ?
O2 Fe1 N1 89.3(14) . . ?
O2 Fe1 N2 89.6(13) . . ?
O2 Fe1 N3 90.1(15) . . ?
O2 Fe1 N4 175.4(14) . . ?
N1 Fe1 N2 87.8(18) . . ?
N1 Fe1 N4 93.8(16) . . ?
N3 Fe1 N1 177(2) . . ?
N3 Fe1 N2 95.0(15) . . ?
N3 Fe1 N4 87.0(17) . . ?
N4 Fe1 N2 87.0(16) . . ?
C2 O1 Fe1 128(3) . . ?
C17 O2 Fe1 124(2) . . ?
C11 N1 Fe1 128(4) . . ?
C11 N1 C12 123(5) . . ?
C12 N1 Fe1 108(4) . . ?
Fe1 N2 H2 108.3 . . ?
C13 N2 Fe1 102(3) . . ?
C13 N2 H2 108.3 . . ?
C14 N2 Fe1 115(3) . . ?
C14 N2 H2 108.3 . . ?
C14 N2 C13 115(4) . . ?
C26 N3 Fe1 125(3) . . ?
C26 N3 C27 126(4) . . ?
C27 N3 Fe1 108(3) . . ?
Fe1 N4 H4 113.8 . . ?
C28 N4 Fe1 102(3) . . ?
C28 N4 H4 113.8 . . ?
C29 N4 Fe1 113(3) . . ?
C29 N4 H4 113.8 . . ?
C29 N4 C28 99(4) . . ?
C2 C1 C6 120.0 . . ?
C2 C1 C11 119(3) . . ?
C6 C1 C11 121(3) . . ?
O1 C2 C1 127(3) . . ?
O1 C2 C3 113(3) . . ?
C3 C2 C1 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C3 C4 C5 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C4 C5 C10 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 C10 120.0 . . ?
C5 C6 C1 120.0 . . ?
C7 C6 C1 120.0 . . ?
C7 C6 C5 120.0 . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0 . . ?
C10 C9 H9 120.0 . . ?
C5 C10 H10 120.0 . . ?
C9 C10 C5 120.0 . . ?
C9 C10 H10 120.0 . . ?
N1 C11 C1 125(5) . . ?
N1 C11 H11 117.6 . . ?
C1 C11 H11 117.6 . . ?
N1 C12 H12A 109.2 . . ?
N1 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C13 C12 N1 112(4) . . ?
C13 C12 H12A 109.2 . . ?
C13 C12 H12B 109.2 . . ?
N2 C13 H13A 110.1 . . ?
N2 C13 H13B 110.1 . . ?
C12 C13 N2 108(4) . . ?
C12 C13 H13A 110.1 . . ?
C12 C13 H13B 110.1 . . ?
H13A C13 H13B 108.4 . . ?
N2 C14 H14A 109.7 . . ?
N2 C14 H14B 109.7 . . ?
N2 C14 C15 110(4) . . ?
H14A C14 H14B 108.2 . . ?
C15 C14 H14A 109.7 . . ?
C15 C14 H14B 109.7 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 120.0 . . ?
C26 C16 C17 124(3) . . ?
C26 C16 C21 116(3) . . ?
O2 C17 C16 127(3) . . ?
O2 C17 C18 113(3) . . ?
C18 C17 C16 120.0 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C25 120.0 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 C25 120.0 . . ?
C20 C21 C16 120.0 . . ?
C20 C21 C22 120.0 . . ?
C22 C21 C16 120.0 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?
C20 C25 H25 120.0 . . ?
C24 C25 C20 120.0 . . ?
C24 C25 H25 120.0 . . ?
N3 C26 H26 119.5 . . ?
C16 C26 N3 121(4) . . ?
C16 C26 H26 119.5 . . ?
N3 C27 H27A 109.0 . . ?
N3 C27 H27B 109.0 . . ?
N3 C27 C28 113(4) . . ?
H27A C27 H27B 107.8 . . ?
C28 C27 H27A 109.0 . . ?
C28 C27 H27B 109.0 . . ?
N4 C28 H28A 112.3 . . ?
N4 C28 H28B 112.3 . . ?
C27 C28 N4 98(4) . . ?
C27 C28 H28A 112.3 . . ?
C27 C28 H28B 112.3 . . ?
H28A C28 H28B 109.9 . . ?
N4 C29 H29A 110.0 . . ?
N4 C29 H29B 110.0 . . ?
H29A C29 H29B 108.4 . . ?
C30 C29 N4 108(5) . . ?
C30 C29 H29A 110.0 . . ?
C30 C29 H29B 110.0 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O5 Fe3 O6 92.4(13) . . ?
O5 Fe3 N9 91.6(15) . . ?
O5 Fe3 N10 179.0(17) . . ?
O5 Fe3 N11 84.9(13) . . ?
O5 Fe3 N12 89.5(13) . . ?
O6 Fe3 N9 88.3(15) . . ?
O6 Fe3 N10 87.8(17) . . ?
O6 Fe3 N11 88.2(15) . . ?
O6 Fe3 N12 175.6(15) . . ?
N9 Fe3 N10 87.4(18) . . ?
N9 Fe3 N11 175.0(18) . . ?
N9 Fe3 N12 95.6(16) . . ?
N11 Fe3 N10 96.0(17) . . ?
N11 Fe3 N12 88.0(17) . . ?
N12 Fe3 N10 90.4(17) . . ?
C62 O5 Fe3 120(2) . . ?
C77 O6 Fe3 128(3) . . ?
C71 N9 Fe3 119(4) . . ?
C71 N9 C72 130(5) . . ?
C72 N9 Fe3 109(3) . . ?
Fe3 N10 H10A 108.1 . . ?
C73 N10 Fe3 106(4) . . ?
C73 N10 H10A 108.1 . . ?
C74 N10 Fe3 112(4) . . ?
C74 N10 H10A 108.1 . . ?
C74 N10 C73 114(6) . . ?
C86 N11 Fe3 118(3) . . ?
C86 N11 C87 138(5) . . ?
C87 N11 Fe3 104(3) . . ?
Fe3 N12 H12 109.9 . . ?
C88 N12 Fe3 102(3) . . ?
C88 N12 H12 109.9 . . ?
C89 N12 Fe3 115(3) . . ?
C89 N12 H12 109.9 . . ?
C89 N12 C88 110(3) . . ?
C62 C61 C66 120.0 . . ?
C71 C61 C62 113(3) . . ?
C71 C61 C66 127(3) . . ?
O5 C62 C61 132(3) . . ?
O5 C62 C63 108(3) . . ?
C63 C62 C61 120.0 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 C62 120.0 . . ?
C64 C63 H63 120.0 . . ?
C63 C64 H64 120.0 . . ?
C63 C64 C65 120.0 . . ?
C65 C64 H64 120.0 . . ?
C64 C65 C66 120.0 . . ?
C64 C65 C70 120.0 . . ?
C66 C65 C70 120.0 . . ?
C65 C66 C61 120.0 . . ?
C67 C66 C61 120.0 . . ?
C67 C66 C65 120.0 . . ?
C66 C67 H67 120.0 . . ?
C68 C67 C66 120.0 . . ?
C68 C67 H67 120.0 . . ?
C67 C68 H68 120.0 . . ?
C69 C68 C67 120.0 . . ?
C69 C68 H68 120.0 . . ?
C68 C69 H69 120.0 . . ?
C68 C69 C70 120.0 . . ?
C70 C69 H69 120.0 . . ?
C65 C70 H70 120.0 . . ?
C69 C70 C65 120.0 . . ?
C69 C70 H70 120.0 . . ?
N9 C71 C61 134(5) . . ?
N9 C71 H71 112.8 . . ?
C61 C71 H71 112.8 . . ?
N9 C72 H72A 109.3 . . ?
N9 C72 H72B 109.3 . . ?
N9 C72 C73 111(4) . . ?
H72A C72 H72B 108.0 . . ?
C73 C72 H72A 109.3 . . ?
C73 C72 H72B 109.3 . . ?
N10 C73 C72 104(4) . . ?
N10 C73 H73A 111.0 . . ?
N10 C73 H73B 111.0 . . ?
C72 C73 H73A 111.0 . . ?
C72 C73 H73B 111.0 . . ?
H73A C73 H73B 109.0 . . ?
N10 C74 H74A 110.3 . . ?
N10 C74 H74B 110.3 . . ?
N10 C74 C75 107(6) . . ?
H74A C74 H74B 108.5 . . ?
C75 C74 H74A 110.3 . . ?
C75 C74 H74B 110.3 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C77 C76 C81 120.0 . . ?
C86 C76 C77 113(3) . . ?
C86 C76 C81 127(3) . . ?
O6 C77 C76 127(3) . . ?
O6 C77 C78 113(3) . . ?
C76 C77 C78 120.0 . . ?
C77 C78 H78 120.0 . . ?
C79 C78 C77 120.0 . . ?
C79 C78 H78 120.0 . . ?
C78 C79 H79 120.0 . . ?
C80 C79 C78 120.0 . . ?
C80 C79 H79 120.0 . . ?
C79 C80 C81 120.0 . . ?
C79 C80 C85 120.0 . . ?
C81 C80 C85 120.0 . . ?
C80 C81 C76 120.0 . . ?
C82 C81 C76 120.0 . . ?
C82 C81 C80 120.0 . . ?
C81 C82 H82 120.0 . . ?
C81 C82 C83 120.0 . . ?
C83 C82 H82 120.0 . . ?
C82 C83 H83 120.0 . . ?
C82 C83 C84 120.0 . . ?
C84 C83 H83 120.0 . . ?
C83 C84 H84 120.0 . . ?
C85 C84 C83 120.0 . . ?
C85 C84 H84 120.0 . . ?
C80 C85 H85 120.0 . . ?
C84 C85 C80 120.0 . . ?
C84 C85 H85 120.0 . . ?
N11 C86 H86 108.8 . . ?
C76 C86 N11 142(5) . . ?
C76 C86 H86 108.8 . . ?
N11 C87 H87A 109.9 . . ?
N11 C87 H87B 109.9 . . ?
H87A C87 H87B 108.3 . . ?
C88 C87 N11 109(4) . . ?
C88 C87 H87A 109.9 . . ?
C88 C87 H87B 109.9 . . ?
N12 C88 H88A 110.7 . . ?
N12 C88 H88B 110.7 . . ?
C87 C88 N12 105(4) . . ?
C87 C88 H88A 110.7 . . ?
C87 C88 H88B 110.7 . . ?
H88A C88 H88B 108.8 . . ?
N12 C89 H89A 109.6 . . ?
N12 C89 H89B 109.6 . . ?
N12 C89 C90 110(4) . . ?
H89A C89 H89B 108.1 . . ?
C90 C89 H89A 109.6 . . ?
C90 C89 H89B 109.6 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
O3 Fe2 N5 90.9(17) . . ?
O3 Fe2 N6 172.4(15) . . ?
O3 Fe2 N7 86.5(15) . . ?
O3 Fe2 N8 89.4(13) . . ?
O4 Fe2 O3 93.5(14) . . ?
O4 Fe2 N5 86.8(15) . . ?
O4 Fe2 N6 87.0(16) . . ?
O4 Fe2 N7 93.5(18) . . ?
O4 Fe2 N8 175.4(14) . . ?
N5 Fe2 N8 96.7(14) . . ?
N6 Fe2 N5 81.6(17) . . ?
N6 Fe2 N7 101.0(17) . . ?
N6 Fe2 N8 90.5(16) . . ?
N7 Fe2 N5 177.4(18) . . ?
N7 Fe2 N8 83.1(17) . . ?
C32 O3 Fe2 122(2) . . ?
C47 O4 Fe2 126(3) . . ?
C41 N5 Fe2 117(4) . . ?
C41 N5 C42 138(6) . . ?
C42 N5 Fe2 105(4) . . ?
Fe2 N6 H6 103.8 . . ?
C43 N6 Fe2 108(3) . . ?
C43 N6 H6 103.8 . . ?
C43 N6 C44 122(5) . . ?
C44 N6 Fe2 113(3) . . ?
C44 N6 H6 103.8 . . ?
C56 N7 Fe2 113(4) . . ?
C56 N7 C57 140(5) . . ?
C57 N7 Fe2 107(3) . . ?
Fe2 N8 H8A 110.6 . . ?
C58 N8 Fe2 104(3) . . ?
C58 N8 H8A 110.6 . . ?
C58 N8 C59 105(4) . . ?
C59 N8 Fe2 115(2) . . ?
C59 N8 H8A 110.6 . . ?
C32 C31 C36 120.0 . . ?
C41 C31 C32 114(3) . . ?
C41 C31 C36 126(3) . . ?
O3 C32 C31 131(3) . . ?
O3 C32 C33 108(3) . . ?
C33 C32 C31 120.0 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 C36 120.0 . . ?
C34 C35 C40 120.0 . . ?
C36 C35 C40 120.0 . . ?
C35 C36 C31 120.0 . . ?
C37 C36 C31 120.0 . . ?
C37 C36 C35 120.0 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 120.0 . . ?
C40 C39 H39 120.0 . . ?
C35 C40 H40 120.0 . . ?
C39 C40 C35 120.0 . . ?
C39 C40 H40 120.0 . . ?
N5 C41 H41 110.7 . . ?
C31 C41 N5 139(6) . . ?
C31 C41 H41 110.7 . . ?
N5 C42 H42A 108.9 . . ?
N5 C42 H42B 108.9 . . ?
H42A C42 H42B 107.7 . . ?
C43 C42 N5 113(6) . . ?
C43 C42 H42A 108.9 . . ?
C43 C42 H42B 108.9 . . ?
N6 C43 H43A 110.0 . . ?
N6 C43 H43B 110.0 . . ?
C42 C43 N6 108(5) . . ?
C42 C43 H43A 110.0 . . ?
C42 C43 H43B 110.0 . . ?
H43A C43 H43B 108.4 . . ?
N6 C44 H44A 108.6 . . ?
N6 C44 H44B 108.6 . . ?
N6 C44 C45 115(5) . . ?
H44A C44 H44B 107.6 . . ?
C45 C44 H44A 108.6 . . ?
C45 C44 H44B 108.6 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C51 120.0 . . ?
C56 C46 C47 111(3) . . ?
C56 C46 C51 128(3) . . ?
O4 C47 C46 129(3) . . ?
O4 C47 C48 111(3) . . ?
C48 C47 C46 120.0 . . ?
C47 C48 H48 120.0 . . ?
C47 C48 C49 120.0 . . ?
C49 C48 H48 120.0 . . ?
C48 C49 H49 120.0 . . ?
C48 C49 C50 120.0 . . ?
C50 C49 H49 120.0 . . ?
C49 C50 C51 120.0 . . ?
C49 C50 C55 120.0 . . ?
C51 C50 C55 120.0 . . ?
C50 C51 C46 120.0 . . ?
C52 C51 C46 120.0 . . ?
C52 C51 C50 120.0 . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 120.0 . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 120.0 . . ?
C52 C53 C54 120.0 . . ?
C54 C53 H53 120.0 . . ?
C53 C54 H54 120.0 . . ?
C55 C54 C53 120.0 . . ?
C55 C54 H54 120.0 . . ?
C50 C55 H55 120.0 . . ?
C54 C55 C50 120.0 . . ?
C54 C55 H55 120.0 . . ?
N7 C56 C46 142(5) . . ?
N7 C56 H56 108.8 . . ?
C46 C56 H56 108.8 . . ?
N7 C57 H57A 109.5 . . ?
N7 C57 H57B 109.5 . . ?
H57A C57 H57B 108.1 . . ?
C58 C57 N7 111(4) . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
N8 C58 H58A 110.7 . . ?
N8 C58 H58B 110.7 . . ?
C57 C58 N8 105(4) . . ?
C57 C58 H58A 110.7 . . ?
C57 C58 H58B 110.7 . . ?
H58A C58 H58B 108.8 . . ?
N8 C59 H59A 108.7 . . ?
N8 C59 H59B 108.7 . . ?
N8 C59 C60 114(4) . . ?
H59A C59 H59B 107.6 . . ?
C60 C59 H59A 108.7 . . ?
C60 C59 H59B 108.7 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
H1WA O1W H1WB 109.398(7) . . ?
H2WA O2W H2WB 119.298(8) . . ?
H3WA O3W H3WB 112.707(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_tb67LT
_database_code_depnum_ccdc_archive 'CCDC 1843552'
_audit_update_record             
;
2018-08-17 deposited with the CCDC.
2018-08-20 downloaded from the CCDC.
;
_audit_creation_date             2017-08-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br, C30 H34 Fe N4 O2, H2 O'
_chemical_formula_sum            'C30 H36 Br Fe N4 O3'
_chemical_formula_weight         636.39
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/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                   19.551(5)
_cell_length_b                   20.824(5)
_cell_length_c                   15.874(4)
_cell_angle_alpha                90
_cell_angle_beta                 107.188(7)
_cell_angle_gamma                90
_cell_volume                     6174(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1023
_cell_measurement_temperature    103
_cell_measurement_theta_max      40.2
_cell_measurement_theta_min      4.2
_shelx_estimated_absorpt_T_max   0.658
_shelx_estimated_absorpt_T_min   0.162
_exptl_absorpt_coefficient_mu    5.717
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.225
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.369

_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2632
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.08

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1523
_diffrn_reflns_av_unetI/netI     0.1449
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            36184
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        58.930
_diffrn_reflns_theta_max         58.930
_diffrn_reflns_theta_min         2.365
_diffrn_ambient_temperature      103
_diffrn_detector                 'Image plate'
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
scan:
	Number of images: 40
	           Slice: 20.0000 - 220.0000
	     Image width: 5.0000
	        Exp time: 180.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 0.0000
	             XTD: 127.4000
	          2theta: 0.0000
scan:
	Number of images: 38
	           Slice: 22.0000 - 212.0000
	     Image width: 5.0000
	        Exp time: 180.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 90.0000
	             XTD: 127.4000
	          2theta: 0.0000
scan:
	Number of images: 25
	           Slice: 51.0000 - 176.0000
	     Image width: 5.0000
	        Exp time: 180.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 180.0000
	             XTD: 127.4000
	          2theta: 0.0000
;
_diffrn_measurement_device       
;
Crystal Goniometer
;
_diffrn_measurement_device_type  'Rigaku Spider'
_diffrn_measurement_method       ω-scans
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       FS_PROCESS
_diffrn_orient_matrix_UB_11      0.014953
_diffrn_orient_matrix_UB_12      -0.025250
_diffrn_orient_matrix_UB_13      0.045519
_diffrn_orient_matrix_UB_21      0.027167
_diffrn_orient_matrix_UB_22      0.039115
_diffrn_orient_matrix_UB_23      0.027409
_diffrn_orient_matrix_UB_31      -0.058195
_diffrn_orient_matrix_UB_32      0.011772
_diffrn_orient_matrix_UB_33      0.006565
_diffrn_radiation_monochromator  'Rigaku VariMax-HF Confocal Optical System'
_diffrn_radiation_type           CuK\a

_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Rigaku MM007 rotating anode'
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_diffrn_special_details          
;
 ?
;
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5396
_reflns_number_total             8792
_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       'FSProcess in Process-Auto (Rigaku, 1998)'


_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'FSProcess in Process-Auto (Rigaku, 1998)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_refine_diff_density_max         0.974
_refine_diff_density_min         -1.117
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137

_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     697
_refine_ls_number_reflns         8792
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1216
_refine_ls_R_factor_gt           0.0968
_refine_ls_restrained_S_all      1.137
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2187
_refine_ls_wR_factor_ref         0.2528
_refine_special_details          
;
The data quality was mediocre despite extensive screening of individual crystals and the use of an intense X-ray source and a highly sensitive detector. Only data with I > 2sigma(I) were used in the refinement, which extended to a resolution of 0.90 angstrom.  Despite these limitations, structure solution and refinement proceeded smoothly with recourse necessary only to a small number of restraints listed in both the _olex2_refinement_description and the .ins file below. Certain H atoms were fixed to allow the refinement to converge. The limited data quality led to CheckCif alerts regarding the low resolution, however, as noted above, this stems from the low crystallinity intrinsic to this compound.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Others
 Fixed X: H5A(0.14293) H5B(0.1822) H6A(0.304629) H6B(0.239569)
 Fixed Y: H5A(0.40086) H5B(0.38493) H6A(0.415569) H6B(0.435619)
 Fixed Z: H5A(0.358991) H5B(0.444549) H6A(0.54725) H6B(0.55672)
3.a Ternary CH refined with riding coordinates:
 N2(H2), N22(H22A), N4(H4), N0AA(H0AA)
3.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C12(H12A,H12B), C43(H43A,H43B), C27(H27A,H27B), C58(H58A,
 H58B), C14(H14A,H14B), C28(H28A,H28B), C57(H57A,H57B), C42(H42A,H42B),
 C29(H29A,H29B), C59(H59A,H59B), C44(H44A,H44B)
3.c Aromatic/amide H refined with riding coordinates:
 C64(H64), C17(H17), C2(H2A), C32(H32), C10(H10), C40(H40), C25(H25), C18(H18),
  C41(H41), C56(H56), C3(H3), C9(H9), C24(H24), C33(H33), C55(H55), C8(H8),
 C7(H7), C37(H37), C11(H11), C39(H39), C54(H54), C23(H23), C47(H47), C52(H52),
 C22(H22), C53(H53), C38(H38), C48(H48)
3.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C30(H30A,H30B,H30C), C60(H60A,H60B,H60C), C45(H45A,H45B,
 H45C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br01 Br -0.18421(4) 0.86976(4) 0.28339(6) 0.0776(4) Uani 1 1 d . . . . .
Br02 Br 0.67356(4) 0.89738(4) 0.75279(6) 0.0842(4) Uani 1 1 d . . . . .
Fe1 Fe 0.50683(6) 0.74362(6) 0.67717(8) 0.0604(4) Uani 1 1 d . . . . .
Fe2 Fe -0.00078(6) 0.73175(6) 0.34296(8) 0.0637(4) Uani 1 1 d . . . . .
O1 O 0.4280(2) 0.7274(2) 0.5787(3) 0.0644(14) Uani 1 1 d . . . . .
O3 O 0.0883(2) 0.7305(2) 0.4303(3) 0.0624(13) Uani 1 1 d . . . . .
O2 O 0.4966(2) 0.6653(2) 0.7324(3) 0.0631(13) Uani 1 1 d . . . . .
O4 O 0.0136(3) 0.6487(2) 0.3049(3) 0.0743(15) Uani 1 1 d . . . . .
N3 N 0.4452(3) 0.7882(3) 0.7318(4) 0.0597(16) Uani 1 1 d . . . . .
N25 N -0.0466(3) 0.6898(3) 0.4205(4) 0.0651(17) Uani 1 1 d . . . . .
N1 N 0.5701(3) 0.6994(3) 0.6235(4) 0.0575(16) Uani 1 1 d . . . . .
N2 N 0.5982(3) 0.7591(3) 0.7792(4) 0.0623(17) Uani 1 1 d . . . . .
H2 H 0.6164 0.8027 0.7701 0.075 Uiso 1 1 calc R . . . .
N7 N 0.0450(3) 0.7709(3) 0.2645(4) 0.0665(18) Uani 1 1 d . . . . .
N22 N -0.1009(3) 0.7325(3) 0.2561(4) 0.0666(18) Uani 1 1 d . . . . .
H22A H -0.1206 0.7768 0.2562 0.080 Uiso 1 1 calc R . . . .
N4 N 0.5168(3) 0.8318(3) 0.6246(4) 0.0629(16) Uani 1 1 d . . . . .
H4 H 0.5608 0.8519 0.6648 0.076 Uiso 1 1 calc R . . . .
N0AA N -0.0129(3) 0.8241(3) 0.3817(4) 0.0635(17) Uani 1 1 d . . . . .
H0AA H -0.0631 0.8374 0.3502 0.076 Uiso 1 1 calc R . . . .
C21 C 0.3959(4) 0.6951(4) 0.7817(4) 0.060(2) Uani 1 1 d . . . . .
C6 C 0.4799(4) 0.6434(4) 0.5113(4) 0.0547(19) Uani 1 1 d . . . . .
C1 C 0.4217(4) 0.6778(4) 0.5254(5) 0.062(2) Uani 1 1 d . . . . .
C5 C 0.4662(4) 0.5907(4) 0.4483(5) 0.065(2) Uani 1 1 d . . . . .
C20 C 0.3412(4) 0.6710(4) 0.8220(4) 0.061(2) Uani 1 1 d . . . . .
C36 C 0.0616(4) 0.6414(4) 0.5151(5) 0.063(2) Uani 1 1 d . . . . .
C64 C 0.4008(4) 0.7628(4) 0.7695(5) 0.065(2) Uani 1 1 d . . . . .
H64 H 0.3704 0.7905 0.7898 0.078 Uiso 1 1 calc R . . . .
C31 C 0.1066(4) 0.6831(4) 0.4899(5) 0.068(2) Uani 1 1 d . . . . .
C35 C 0.0911(4) 0.5896(4) 0.5761(5) 0.062(2) Uani 1 1 d . . . . .
C34 C 0.1672(4) 0.5854(4) 0.6133(5) 0.064(2) Uani 1 1 d . . . . .
C17 C 0.4426(4) 0.5850(4) 0.7915(5) 0.070(2) Uani 1 1 d . . . . .
H17 H 0.4762 0.5557 0.7803 0.084 Uiso 1 1 calc R . . . .
C16 C 0.4444(4) 0.6515(4) 0.7667(5) 0.065(2) Uani 1 1 d . . . . .
C2 C 0.3514(4) 0.6602(4) 0.4741(5) 0.072(2) Uani 1 1 d . . . . .
H2A H 0.3123 0.6855 0.4787 0.087 Uiso 1 1 calc R . . . .
C32 C 0.1835(4) 0.6787(4) 0.5300(5) 0.067(2) Uani 1 1 d . . . . .
H32 H 0.2146 0.7089 0.5153 0.081 Uiso 1 1 calc R . . . .
C10 C 0.5222(4) 0.5539(4) 0.4312(5) 0.069(2) Uani 1 1 d . . . . .
H10 H 0.5708 0.5652 0.4588 0.083 Uiso 1 1 calc R . . . .
C4 C 0.3944(4) 0.5729(4) 0.4046(5) 0.063(2) Uani 1 1 d . . . . .
C40 C 0.0493(4) 0.5408(4) 0.5992(4) 0.065(2) Uani 1 1 d . . . . .
H40 H -0.0013 0.5419 0.5750 0.078 Uiso 1 1 calc R . . . .
C13 C 0.6525(4) 0.7121(4) 0.7712(4) 0.064(2) Uani 1 1 d . . . . .
H13A H 0.6427 0.6693 0.7922 0.076 Uiso 1 1 calc R . . . .
H13B H 0.7010 0.7260 0.8062 0.076 Uiso 1 1 calc R . . . .
C25 C 0.2867(4) 0.7102(4) 0.8381(4) 0.068(2) Uani 1 1 d . . . . .
H25 H 0.2845 0.7543 0.8221 0.082 Uiso 1 1 calc R . . . .
C12 C 0.6467(3) 0.7098(4) 0.6726(5) 0.060(2) Uani 1 1 d . . . . .
H12A H 0.6638 0.7507 0.6540 0.072 Uiso 1 1 calc R . . . .
H12B H 0.6763 0.6743 0.6607 0.072 Uiso 1 1 calc R . . . .
C50 C 0.1574(4) 0.6491(4) 0.1951(5) 0.068(2) Uani 1 1 d . . . . .
C43 C -0.1459(4) 0.6879(4) 0.2915(5) 0.075(2) Uani 1 1 d . . . . .
H43A H -0.1376 0.6429 0.2770 0.090 Uiso 1 1 calc R . . . .
H43B H -0.1973 0.6980 0.2650 0.090 Uiso 1 1 calc R . . . .
C51 C 0.1031(4) 0.6750(4) 0.2333(5) 0.068(2) Uani 1 1 d . . . . .
C18 C 0.3930(4) 0.5633(4) 0.8310(5) 0.068(2) Uani 1 1 d . . . . .
H18 H 0.3941 0.5196 0.8488 0.082 Uiso 1 1 calc R . . . .
C41 C -0.0153(4) 0.6508(4) 0.4824(5) 0.066(2) Uani 1 1 d . . . . .
H41 H -0.0445 0.6263 0.5087 0.080 Uiso 1 1 calc R . . . .
C27 C 0.4470(4) 0.8586(4) 0.7228(5) 0.067(2) Uani 1 1 d . . . . .
H27A H 0.4876 0.8771 0.7695 0.081 Uiso 1 1 calc R . . . .
H27B H 0.4020 0.8780 0.7272 0.081 Uiso 1 1 calc R . . . .
C56 C 0.0881(4) 0.7417(4) 0.2271(5) 0.069(2) Uani 1 1 d . . . . .
H56 H 0.1108 0.7671 0.1935 0.082 Uiso 1 1 calc R . . . .
C3 C 0.3376(4) 0.6093(4) 0.4192(5) 0.065(2) Uani 1 1 d . . . . .
H3 H 0.2894 0.5977 0.3899 0.078 Uiso 1 1 calc R . . . .
C58 C 0.0350(4) 0.8645(4) 0.3474(5) 0.071(2) Uani 1 1 d . . . . .
H58A H 0.0843 0.8626 0.3881 0.085 Uiso 1 1 calc R . . . .
H58B H 0.0187 0.9097 0.3434 0.085 Uiso 1 1 calc R . . . .
C14 C 0.5895(4) 0.7584(4) 0.8718(4) 0.063(2) Uani 1 1 d . . . . .
H14A H 0.5671 0.7174 0.8811 0.076 Uiso 1 1 calc R . . . .
H14B H 0.5574 0.7938 0.8774 0.076 Uiso 1 1 calc R . . . .
C9 C 0.5062(4) 0.5021(4) 0.3750(5) 0.069(2) Uani 1 1 d . . . . .
H9 H 0.5440 0.4782 0.3639 0.082 Uiso 1 1 calc R . . . .
C24 C 0.2367(4) 0.6859(4) 0.8764(5) 0.073(2) Uani 1 1 d . . . . .
H24 H 0.2012 0.7132 0.8869 0.088 Uiso 1 1 calc R . . . .
C33 C 0.2105(4) 0.6311(4) 0.5885(5) 0.072(2) Uani 1 1 d . . . . .
H33 H 0.2610 0.6285 0.6138 0.087 Uiso 1 1 calc R . . . .
C55 C 0.2003(4) 0.6873(4) 0.1571(5) 0.071(2) Uani 1 1 d . . . . .
H55 H 0.1951 0.7326 0.1566 0.085 Uiso 1 1 calc R . . . .
C8 C 0.4350(5) 0.4838(4) 0.3337(5) 0.069(2) Uani 1 1 d . . . . .
H8 H 0.4249 0.4470 0.2967 0.083 Uiso 1 1 calc R . . . .
C7 C 0.3811(4) 0.5186(4) 0.3469(5) 0.072(2) Uani 1 1 d . . . . .
H7 H 0.3331 0.5068 0.3172 0.086 Uiso 1 1 calc R . . . .
C37 C 0.1968(4) 0.5356(4) 0.6750(5) 0.075(2) Uani 1 1 d . . . . .
H37 H 0.2469 0.5344 0.7028 0.090 Uiso 1 1 calc R . . . .
C11 C 0.5529(4) 0.6580(4) 0.5598(5) 0.063(2) Uani 1 1 d . . . . .
H11 H 0.5902 0.6364 0.5443 0.076 Uiso 1 1 calc R . . . .
C28 C 0.4561(4) 0.8707(4) 0.6312(5) 0.067(2) Uani 1 1 d . . . . .
H28A H 0.4120 0.8582 0.5846 0.080 Uiso 1 1 calc R . . . .
H28B H 0.4655 0.9168 0.6240 0.080 Uiso 1 1 calc R . . . .
C57 C 0.0345(4) 0.8404(4) 0.2556(5) 0.073(2) Uani 1 1 d . . . . .
H57A H -0.0117 0.8506 0.2113 0.087 Uiso 1 1 calc R . . . .
H57B H 0.0737 0.8607 0.2372 0.087 Uiso 1 1 calc R . . . .
C39 C 0.0807(4) 0.4919(4) 0.6560(5) 0.069(2) Uani 1 1 d . . . . .
H39 H 0.0517 0.4590 0.6692 0.083 Uiso 1 1 calc R . . . .
C19 C 0.3402(4) 0.6051(4) 0.8457(5) 0.062(2) Uani 1 1 d . . . . .
C49 C 0.1685(4) 0.5820(4) 0.1949(6) 0.075(2) Uani 1 1 d . . . . .
C42 C -0.1250(3) 0.6968(4) 0.3910(5) 0.072(2) Uani 1 1 d . . . . .
H42A H -0.1393 0.7398 0.4063 0.087 Uiso 1 1 calc R . . . .
H42B H -0.1479 0.6638 0.4185 0.087 Uiso 1 1 calc R . . . .
C29 C 0.5257(4) 0.8330(4) 0.5341(5) 0.071(2) Uani 1 1 d . . . . .
H29A H 0.4796 0.8213 0.4908 0.085 Uiso 1 1 calc R . . . .
H29B H 0.5613 0.8000 0.5308 0.085 Uiso 1 1 calc R . . . .
C54 C 0.2488(4) 0.6610(4) 0.1213(5) 0.074(2) Uani 1 1 d . . . . .
H54 H 0.2759 0.6880 0.0951 0.089 Uiso 1 1 calc R . . . .
C15 C 0.6619(4) 0.7658(4) 0.9423(5) 0.084(3) Uani 1 1 d . . . . .
H15A H 0.6858 0.8047 0.9304 0.125 Uiso 1 1 calc GR . . . .
H15B H 0.6918 0.7283 0.9411 0.125 Uiso 1 1 calc GR . . . .
H15C H 0.6544 0.7693 1.0005 0.125 Uiso 1 1 calc GR . . . .
C23 C 0.2389(4) 0.6214(4) 0.8993(5) 0.069(2) Uani 1 1 d . . . . .
H23 H 0.2053 0.6049 0.9263 0.082 Uiso 1 1 calc R . . . .
C47 C 0.0799(4) 0.5657(4) 0.2708(6) 0.080(2) Uani 1 1 d . . . . .
H47 H 0.0543 0.5370 0.2970 0.096 Uiso 1 1 calc R . . . .
C46 C 0.0647(4) 0.6318(4) 0.2707(6) 0.075(2) Uani 1 1 d . . . . .
C59 C -0.0021(4) 0.8341(4) 0.4766(5) 0.075(2) Uani 1 1 d . . . . .
H59A H 0.0473 0.8211 0.5092 0.091 Uiso 1 1 calc R . . . .
H59B H -0.0352 0.8054 0.4956 0.091 Uiso 1 1 calc R . . . .
C52 C 0.2192(4) 0.5555(4) 0.1575(5) 0.078(3) Uani 1 1 d . . . . .
H52 H 0.2253 0.5103 0.1568 0.094 Uiso 1 1 calc R . . . .
C22 C 0.2895(4) 0.5810(4) 0.8830(5) 0.073(2) Uani 1 1 d . . . . .
H22 H 0.2897 0.5367 0.8974 0.088 Uiso 1 1 calc R . . . .
C53 C 0.2594(4) 0.5946(4) 0.1224(6) 0.081(3) Uani 1 1 d . . . . .
H53 H 0.2945 0.5768 0.0987 0.097 Uiso 1 1 calc R . . . .
C30 C 0.5501(4) 0.8985(4) 0.5078(5) 0.089(3) Uani 1 1 d . . . . .
H30A H 0.5544 0.8958 0.4480 0.133 Uiso 1 1 calc GR . . . .
H30B H 0.5967 0.9099 0.5491 0.133 Uiso 1 1 calc GR . . . .
H30C H 0.5148 0.9314 0.5097 0.133 Uiso 1 1 calc GR . . . .
C38 C 0.1549(4) 0.4904(4) 0.6942(5) 0.081(2) Uani 1 1 d . . . . .
H38 H 0.1759 0.4570 0.7344 0.097 Uiso 1 1 calc R . . . .
C44 C -0.1042(4) 0.7167(4) 0.1626(5) 0.075(2) Uani 1 1 d . . . . .
H44A H -0.0819 0.6742 0.1611 0.090 Uiso 1 1 calc R . . . .
H44B H -0.0761 0.7490 0.1410 0.090 Uiso 1 1 calc R . . . .
C60 C -0.0141(4) 0.9035(4) 0.5029(6) 0.093(3) Uani 1 1 d . . . . .
H60A H -0.0579 0.9206 0.4616 0.140 Uiso 1 1 calc GR . . . .
H60B H 0.0268 0.9302 0.5010 0.140 Uiso 1 1 calc GR . . . .
H60C H -0.0186 0.9038 0.5627 0.140 Uiso 1 1 calc GR . . . .
C48 C 0.1297(5) 0.5408(4) 0.2351(6) 0.089(3) Uani 1 1 d . . . . .
H48 H 0.1384 0.4958 0.2372 0.107 Uiso 1 1 calc R . . . .
C45 C -0.1808(4) 0.7158(4) 0.1011(5) 0.085(3) Uani 1 1 d . . . . .
H45A H -0.1803 0.7052 0.0411 0.127 Uiso 1 1 calc GR . . . .
H45B H -0.2027 0.7581 0.1013 0.127 Uiso 1 1 calc GR . . . .
H45C H -0.2086 0.6833 0.1216 0.127 Uiso 1 1 calc GR . . . .
O5 O 0.1402(3) 0.3897(3) 0.4095(4) 0.118(2) Uiso 1 1 d . . . . .
H5A H 0.1429 0.4009 0.3590 0.177 Uiso 1 1 d R . . . .
H5B H 0.1822 0.3849 0.4445 0.177 Uiso 1 1 d R . . . .
O6 O 0.2708(4) 0.4431(4) 0.5322(5) 0.171(3) Uiso 1 1 d . . . . .
H6A H 0.3046 0.4156 0.5472 0.257 Uiso 1 1 d R . . . .
H6B H 0.2396 0.4356 0.5567 0.257 Uiso 1 1 d R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.874(5) . ?
Fe1 O2 1.889(5) . ?
Fe1 N3 1.919(6) . ?
Fe1 N1 1.930(6) . ?
Fe1 N2 2.052(6) . ?
Fe1 N4 2.050(6) . ?
Fe2 O3 1.879(5) . ?
Fe2 O4 1.880(5) . ?
Fe2 N25 1.932(6) . ?
Fe2 N7 1.916(7) . ?
Fe2 N22 2.034(6) . ?
Fe2 N0AA 2.054(6) . ?
O1 C1 1.317(8) . ?
O3 C31 1.340(8) . ?
O2 C16 1.323(8) . ?
O4 C46 1.318(9) . ?
N3 C64 1.304(9) . ?
N3 C27 1.474(9) . ?
N25 C41 1.281(8) . ?
N25 C42 1.472(8) . ?
N1 C12 1.487(8) . ?
N1 C11 1.295(8) . ?
N2 H2 1.0000 . ?
N2 C13 1.477(8) . ?
N2 C14 1.529(8) . ?
N7 C56 1.316(9) . ?
N7 C57 1.463(9) . ?
N22 H22A 1.0000 . ?
N22 C43 1.499(9) . ?
N22 C44 1.503(9) . ?
N4 H4 1.0000 . ?
N4 C28 1.467(8) . ?
N4 C29 1.497(8) . ?
N0AA H0AA 1.0000 . ?
N0AA C58 1.477(9) . ?
N0AA C59 1.473(9) . ?
C21 C20 1.486(10) . ?
C21 C64 1.429(10) . ?
C21 C16 1.384(10) . ?
C6 C1 1.419(9) . ?
C6 C5 1.454(9) . ?
C6 C11 1.440(9) . ?
C1 C2 1.424(9) . ?
C5 C10 1.427(9) . ?
C5 C4 1.420(9) . ?
C20 C25 1.423(10) . ?
C20 C19 1.425(10) . ?
C36 C31 1.377(9) . ?
C36 C35 1.451(10) . ?
C36 C41 1.450(9) . ?
C64 H64 0.9500 . ?
C31 C32 1.453(9) . ?
C35 C34 1.432(9) . ?
C35 C40 1.418(9) . ?
C34 C33 1.406(10) . ?
C34 C37 1.426(10) . ?
C17 H17 0.9500 . ?
C17 C16 1.443(10) . ?
C17 C18 1.379(10) . ?
C2 H2A 0.9500 . ?
C2 C3 1.348(10) . ?
C32 H32 0.9500 . ?
C32 C33 1.354(9) . ?
C10 H10 0.9500 . ?
C10 C9 1.376(9) . ?
C4 C3 1.419(10) . ?
C4 C7 1.431(10) . ?
C40 H40 0.9500 . ?
C40 C39 1.379(9) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C12 1.536(9) . ?
C25 H25 0.9500 . ?
C25 C24 1.391(10) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C50 C51 1.472(10) . ?
C50 C55 1.414(10) . ?
C50 C49 1.413(10) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C42 1.521(10) . ?
C51 C56 1.418(10) . ?
C51 C46 1.409(10) . ?
C18 H18 0.9500 . ?
C18 C19 1.421(10) . ?
C41 H41 0.9500 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.537(10) . ?
C56 H56 0.9500 . ?
C3 H3 0.9500 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C57 1.538(10) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.531(8) . ?
C9 H9 0.9500 . ?
C9 C8 1.405(9) . ?
C24 H24 0.9500 . ?
C24 C23 1.389(10) . ?
C33 H33 0.9500 . ?
C55 H55 0.9500 . ?
C55 C54 1.356(10) . ?
C8 H8 0.9500 . ?
C8 C7 1.344(10) . ?
C7 H7 0.9500 . ?
C37 H37 0.9500 . ?
C37 C38 1.341(10) . ?
C11 H11 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C39 H39 0.9500 . ?
C39 C38 1.397(9) . ?
C19 C22 1.391(10) . ?
C49 C52 1.410(10) . ?
C49 C48 1.417(11) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.542(10) . ?
C54 H54 0.9500 . ?
C54 C53 1.397(10) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C23 H23 0.9500 . ?
C23 C22 1.378(10) . ?
C47 H47 0.9500 . ?
C47 C46 1.409(10) . ?
C47 C48 1.366(10) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.542(10) . ?
C52 H52 0.9500 . ?
C52 C53 1.358(10) . ?
C22 H22 0.9500 . ?
C53 H53 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C38 H38 0.9500 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.528(9) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C48 H48 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
O5 H5A 0.852(7) . ?
O5 H5B 0.850(6) . ?
O6 H6A 0.854(9) . ?
O6 H6B 0.831(8) . ?

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
O1 Fe1 O2 93.3(2) . . ?
O1 Fe1 N3 89.6(2) . . ?
O1 Fe1 N1 91.3(2) . . ?
O1 Fe1 N2 175.5(2) . . ?
O1 Fe1 N4 88.6(2) . . ?
O2 Fe1 N3 92.3(3) . . ?
O2 Fe1 N1 87.8(2) . . ?
O2 Fe1 N2 87.5(2) . . ?
O2 Fe1 N4 176.1(2) . . ?
N3 Fe1 N1 179.1(2) . . ?
N3 Fe1 N2 94.8(2) . . ?
N3 Fe1 N4 84.2(3) . . ?
N1 Fe1 N2 84.3(2) . . ?
N1 Fe1 N4 95.6(2) . . ?
N4 Fe1 N2 90.9(2) . . ?
O3 Fe2 O4 91.7(2) . . ?
O3 Fe2 N25 91.5(2) . . ?
O3 Fe2 N7 88.6(2) . . ?
O3 Fe2 N22 175.5(2) . . ?
O3 Fe2 N0AA 87.5(2) . . ?
O4 Fe2 N25 86.0(2) . . ?
O4 Fe2 N7 92.3(3) . . ?
O4 Fe2 N22 89.7(2) . . ?
O4 Fe2 N0AA 177.2(2) . . ?
N25 Fe2 N22 84.3(3) . . ?
N25 Fe2 N0AA 96.7(3) . . ?
N7 Fe2 N25 178.3(3) . . ?
N7 Fe2 N22 95.5(3) . . ?
N7 Fe2 N0AA 85.0(3) . . ?
N22 Fe2 N0AA 91.3(2) . . ?
C1 O1 Fe1 125.1(4) . . ?
C31 O3 Fe2 121.8(5) . . ?
C16 O2 Fe1 125.4(5) . . ?
C46 O4 Fe2 125.5(5) . . ?
C64 N3 Fe1 127.1(6) . . ?
C64 N3 C27 119.1(7) . . ?
C27 N3 Fe1 113.6(5) . . ?
C41 N25 Fe2 124.6(5) . . ?
C41 N25 C42 121.6(7) . . ?
C42 N25 Fe2 112.8(5) . . ?
C12 N1 Fe1 112.2(4) . . ?
C11 N1 Fe1 127.6(5) . . ?
C11 N1 C12 119.6(6) . . ?
Fe1 N2 H2 107.1 . . ?
C13 N2 Fe1 108.0(4) . . ?
C13 N2 H2 107.1 . . ?
C13 N2 C14 111.3(5) . . ?
C14 N2 Fe1 116.0(4) . . ?
C14 N2 H2 107.1 . . ?
C56 N7 Fe2 125.6(6) . . ?
C56 N7 C57 120.2(7) . . ?
C57 N7 Fe2 113.9(5) . . ?
Fe2 N22 H22A 107.5 . . ?
C43 N22 Fe2 107.2(4) . . ?
C43 N22 H22A 107.5 . . ?
C43 N22 C44 112.2(6) . . ?
C44 N22 Fe2 114.8(5) . . ?
C44 N22 H22A 107.5 . . ?
Fe1 N4 H4 106.5 . . ?
C28 N4 Fe1 106.8(4) . . ?
C28 N4 H4 106.5 . . ?
C28 N4 C29 112.7(6) . . ?
C29 N4 Fe1 117.3(5) . . ?
C29 N4 H4 106.5 . . ?
Fe2 N0AA H0AA 107.1 . . ?
C58 N0AA Fe2 106.3(4) . . ?
C58 N0AA H0AA 107.1 . . ?
C59 N0AA Fe2 116.3(5) . . ?
C59 N0AA H0AA 107.1 . . ?
C59 N0AA C58 112.5(6) . . ?
C64 C21 C20 118.5(7) . . ?
C16 C21 C20 117.9(8) . . ?
C16 C21 C64 123.2(8) . . ?
C1 C6 C5 119.8(7) . . ?
C1 C6 C11 121.5(6) . . ?
C11 C6 C5 118.7(7) . . ?
O1 C1 C6 124.8(6) . . ?
O1 C1 C2 117.4(7) . . ?
C6 C1 C2 117.6(7) . . ?
C10 C5 C6 122.7(7) . . ?
C4 C5 C6 119.2(7) . . ?
C4 C5 C10 118.0(7) . . ?
C25 C20 C21 123.7(8) . . ?
C25 C20 C19 115.8(7) . . ?
C19 C20 C21 120.5(7) . . ?
C31 C36 C35 120.0(7) . . ?
C31 C36 C41 119.6(7) . . ?
C41 C36 C35 120.3(7) . . ?
N3 C64 C21 122.9(8) . . ?
N3 C64 H64 118.6 . . ?
C21 C64 H64 118.6 . . ?
O3 C31 C36 127.5(7) . . ?
O3 C31 C32 112.4(7) . . ?
C36 C31 C32 120.1(7) . . ?
C34 C35 C36 118.7(7) . . ?
C40 C35 C36 124.0(7) . . ?
C40 C35 C34 117.2(7) . . ?
C33 C34 C35 118.8(7) . . ?
C33 C34 C37 121.9(7) . . ?
C37 C34 C35 119.2(8) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C18 C17 C16 121.1(8) . . ?
O2 C16 C21 125.4(8) . . ?
O2 C16 C17 113.9(7) . . ?
C21 C16 C17 120.7(8) . . ?
C1 C2 H2A 118.4 . . ?
C3 C2 C1 123.2(8) . . ?
C3 C2 H2A 118.4 . . ?
C31 C32 H32 120.3 . . ?
C33 C32 C31 119.4(8) . . ?
C33 C32 H32 120.3 . . ?
C5 C10 H10 119.9 . . ?
C9 C10 C5 120.3(7) . . ?
C9 C10 H10 119.9 . . ?
C5 C4 C7 119.1(7) . . ?
C3 C4 C5 119.3(7) . . ?
C3 C4 C7 121.6(7) . . ?
C35 C40 H40 119.4 . . ?
C39 C40 C35 121.3(7) . . ?
C39 C40 H40 119.4 . . ?
N2 C13 H13A 110.6 . . ?
N2 C13 H13B 110.6 . . ?
N2 C13 C12 105.7(5) . . ?
H13A C13 H13B 108.7 . . ?
C12 C13 H13A 110.6 . . ?
C12 C13 H13B 110.6 . . ?
C20 C25 H25 119.0 . . ?
C24 C25 C20 122.0(8) . . ?
C24 C25 H25 119.0 . . ?
N1 C12 C13 107.3(6) . . ?
N1 C12 H12A 110.3 . . ?
N1 C12 H12B 110.3 . . ?
C13 C12 H12A 110.3 . . ?
C13 C12 H12B 110.3 . . ?
H12A C12 H12B 108.5 . . ?
C55 C50 C51 124.1(8) . . ?
C49 C50 C51 119.5(8) . . ?
C49 C50 C55 116.4(8) . . ?
N22 C43 H43A 110.1 . . ?
N22 C43 H43B 110.1 . . ?
N22 C43 C42 107.9(6) . . ?
H43A C43 H43B 108.4 . . ?
C42 C43 H43A 110.1 . . ?
C42 C43 H43B 110.1 . . ?
C56 C51 C50 119.3(8) . . ?
C46 C51 C50 118.6(8) . . ?
C46 C51 C56 121.9(8) . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 121.0(8) . . ?
C19 C18 H18 119.5 . . ?
N25 C41 C36 124.7(8) . . ?
N25 C41 H41 117.6 . . ?
C36 C41 H41 117.6 . . ?
N3 C27 H27A 110.6 . . ?
N3 C27 H27B 110.6 . . ?
N3 C27 C28 105.5(6) . . ?
H27A C27 H27B 108.8 . . ?
C28 C27 H27A 110.6 . . ?
C28 C27 H27B 110.6 . . ?
N7 C56 C51 124.7(8) . . ?
N7 C56 H56 117.7 . . ?
C51 C56 H56 117.7 . . ?
C2 C3 C4 120.6(7) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
N0AA C58 H58A 109.7 . . ?
N0AA C58 H58B 109.7 . . ?
N0AA C58 C57 109.7(6) . . ?
H58A C58 H58B 108.2 . . ?
C57 C58 H58A 109.7 . . ?
C57 C58 H58B 109.7 . . ?
N2 C14 H14A 109.4 . . ?
N2 C14 H14B 109.4 . . ?
N2 C14 C15 111.1(6) . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C10 C9 H9 119.3 . . ?
C10 C9 C8 121.3(7) . . ?
C8 C9 H9 119.3 . . ?
C25 C24 H24 120.2 . . ?
C23 C24 C25 119.7(8) . . ?
C23 C24 H24 120.2 . . ?
C34 C33 H33 118.6 . . ?
C32 C33 C34 122.8(7) . . ?
C32 C33 H33 118.6 . . ?
C50 C55 H55 119.1 . . ?
C54 C55 C50 121.8(8) . . ?
C54 C55 H55 119.1 . . ?
C9 C8 H8 120.1 . . ?
C7 C8 C9 119.7(8) . . ?
C7 C8 H8 120.1 . . ?
C4 C7 H7 119.2 . . ?
C8 C7 C4 121.5(7) . . ?
C8 C7 H7 119.2 . . ?
C34 C37 H37 119.5 . . ?
C38 C37 C34 121.1(7) . . ?
C38 C37 H37 119.5 . . ?
N1 C11 C6 123.1(7) . . ?
N1 C11 H11 118.5 . . ?
C6 C11 H11 118.5 . . ?
N4 C28 C27 107.4(6) . . ?
N4 C28 H28A 110.2 . . ?
N4 C28 H28B 110.2 . . ?
C27 C28 H28A 110.2 . . ?
C27 C28 H28B 110.2 . . ?
H28A C28 H28B 108.5 . . ?
N7 C57 C58 105.6(6) . . ?
N7 C57 H57A 110.6 . . ?
N7 C57 H57B 110.6 . . ?
C58 C57 H57A 110.6 . . ?
C58 C57 H57B 110.6 . . ?
H57A C57 H57B 108.8 . . ?
C40 C39 H39 119.8 . . ?
C40 C39 C38 120.3(8) . . ?
C38 C39 H39 119.8 . . ?
C18 C19 C20 118.7(7) . . ?
C22 C19 C20 121.8(8) . . ?
C22 C19 C18 119.5(8) . . ?
C50 C49 C48 119.7(8) . . ?
C52 C49 C50 121.0(9) . . ?
C52 C49 C48 119.3(9) . . ?
N25 C42 C43 104.7(6) . . ?
N25 C42 H42A 110.8 . . ?
N25 C42 H42B 110.8 . . ?
C43 C42 H42A 110.8 . . ?
C43 C42 H42B 110.8 . . ?
H42A C42 H42B 108.9 . . ?
N4 C29 H29A 108.7 . . ?
N4 C29 H29B 108.7 . . ?
N4 C29 C30 114.1(6) . . ?
H29A C29 H29B 107.6 . . ?
C30 C29 H29A 108.7 . . ?
C30 C29 H29B 108.7 . . ?
C55 C54 H54 119.6 . . ?
C55 C54 C53 120.9(9) . . ?
C53 C54 H54 119.6 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C24 C23 H23 119.7 . . ?
C22 C23 C24 120.6(8) . . ?
C22 C23 H23 119.7 . . ?
C46 C47 H47 118.5 . . ?
C48 C47 H47 118.5 . . ?
C48 C47 C46 123.1(9) . . ?
O4 C46 C51 124.5(8) . . ?
O4 C46 C47 116.4(8) . . ?
C47 C46 C51 119.1(8) . . ?
N0AA C59 H59A 108.5 . . ?
N0AA C59 H59B 108.5 . . ?
N0AA C59 C60 114.9(6) . . ?
H59A C59 H59B 107.5 . . ?
C60 C59 H59A 108.5 . . ?
C60 C59 H59B 108.5 . . ?
C49 C52 H52 119.9 . . ?
C53 C52 C49 120.1(9) . . ?
C53 C52 H52 119.9 . . ?
C19 C22 H22 120.0 . . ?
C23 C22 C19 120.1(8) . . ?
C23 C22 H22 120.0 . . ?
C54 C53 H53 120.1 . . ?
C52 C53 C54 119.8(9) . . ?
C52 C53 H53 120.1 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C37 C38 C39 120.7(8) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 H38 119.6 . . ?
N22 C44 H44A 109.1 . . ?
N22 C44 H44B 109.1 . . ?
N22 C44 C45 112.4(6) . . ?
H44A C44 H44B 107.9 . . ?
C45 C44 H44A 109.1 . . ?
C45 C44 H44B 109.1 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C49 C48 H48 120.0 . . ?
C47 C48 C49 120.0(8) . . ?
C47 C48 H48 120.0 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
H5A O5 H5B 109.3(7) . . ?
H6A O6 H6B 111.0(10) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

