# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1505984'
_audit_update_record             
;
2016-09-23 deposited with the CCDC.
2018-08-15 downloaded from the CCDC.
;
_audit_creation_date             2016-05-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2012-9
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C32 H25 F3 Fe N5 O3 S, C F3 O3 S, C7 H8'
_chemical_formula_sum            'C40 H33 F6 Fe N5 O6 S2'
_chemical_formula_weight         913.68
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_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                   42.348(14)
_cell_length_b                   11.696(4)
_cell_length_c                   18.645(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.882(4)
_cell_angle_gamma                90
_cell_volume                     9223(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    11855
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.1
_cell_measurement_theta_min      3.0
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.489
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.908
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            Yellowish
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3744
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0996
_diffrn_reflns_av_unetI/netI     0.0800
_diffrn_reflns_Laue_measured_fraction_full 0.913
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            35766
_diffrn_reflns_point_group_measured_fraction_full 0.913
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.097
_diffrn_ambient_temperature      150
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.913
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 14.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 0.0000
	             Phi: -108.0000
	             XTD: 45.0188
	          2theta: -19.9819
scan:
	Number of images: 128
	           Slice: -59.0000 - 5.0000
	     Image width: 0.5000
	        Exp time: 14.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 72.0000
	             Phi: -180.0000
	             XTD: 45.0188
	          2theta: -19.9819
scan:
	Number of images: 62
	           Slice: -65.0000 - -34.0000
	     Image width: 0.5000
	        Exp time: 14.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -72.0000
	             Phi: -108.0000
	             XTD: 45.0188
	          2theta: -19.9819
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 14.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 0.0000
	             Phi: 108.0000
	             XTD: 45.0188
	          2theta: -19.9819
scan:
	Number of images: 102
	           Slice: -56.5000 - -5.5000
	     Image width: 0.5000
	        Exp time: 14.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -72.0000
	             Phi: -180.0000
	             XTD: 45.0188
	          2theta: -19.9819
scan:
	Number of images: 60
	           Slice: -12.5000 - 17.5000
	     Image width: 0.5000
	        Exp time: 14.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -72.0000
	             Phi: 36.0000
	             XTD: 45.0188
	          2theta: -19.9819
;
_diffrn_measurement_device       
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       XPlain
_diffrn_orient_matrix_UB_11      0.000101
_diffrn_orient_matrix_UB_12      0.023573
_diffrn_orient_matrix_UB_13      0.001822
_diffrn_orient_matrix_UB_21      0.039073
_diffrn_orient_matrix_UB_22      0.005694
_diffrn_orient_matrix_UB_23      -0.075834
_diffrn_orient_matrix_UB_31      -0.047694
_diffrn_orient_matrix_UB_32      0.004785
_diffrn_orient_matrix_UB_33      -0.024215
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   MicroMax003_Mo
_diffrn_source_current           0.6
_diffrn_source_power             0.0
_diffrn_source_voltage           50.0
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6759
_reflns_number_total             7845
_reflns_shell_number_unique_all  12932
_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       
;
CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.521
_refine_diff_density_min         -1.018
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       0.00000(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         7845
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1524
_refine_ls_R_factor_gt           0.1356
_refine_ls_restrained_S_all      1.189
_refine_ls_shift/su_max          2.672
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0851P)²+120.9093P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2786
_refine_ls_wR_factor_ref         0.2892
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C60(H60)
2.b Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C42(H42A,H42B)
2.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C0AA(H0AA), C17(H17), C20(H20), C22(H22), C47(H47), C63(H63),
 C66(H66), C83(H83), C91(H91), C98(H98), C104(H104), C106(H106), C111(H111),
 C118(H118), C120(H120), C122(H122), C123(H123), C125(H125), C133(H133),
 C138(H138), C140(H140), C154(H154), C159(H159), C163(H163)
2.d Idealised Me refined as rotating group:
 C149(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe4 Fe 0.36646(2) 0.64502(9) 0.45244(5) 0.0270(3) Uani 1 1 d . . . . .
S1 S 0.76236(4) 0.54181(15) 0.34028(9) 0.0286(4) Uani 1 1 d . . . . .
S6 S 0.41503(6) 0.4218(2) 0.47375(16) 0.0651(8) Uani 1 1 d . . . . .
F2 F 0.73794(14) 0.6559(4) 0.4446(3) 0.0571(14) Uani 1 1 d . . . . .
O4 O 0.40104(13) 0.5328(5) 0.4868(3) 0.0510(16) Uani 1 1 d . . . . .
O12 O 0.74791(14) 0.6216(5) 0.2905(3) 0.0421(14) Uani 1 1 d . . . . .
O13 O 0.76015(14) 0.4239(5) 0.3200(3) 0.0418(14) Uani 1 1 d . . . . .
O16 O 0.79268(12) 0.5769(5) 0.3709(3) 0.0421(14) Uani 1 1 d . . . . .
F17 F 0.74563(14) 0.4780(4) 0.4681(3) 0.0558(14) Uani 1 1 d . . . . .
N21 N 0.32646(14) 0.7372(5) 0.4005(3) 0.0320(14) Uani 1 1 d . . . . .
F26 F 0.70703(12) 0.5266(5) 0.3971(3) 0.0620(15) Uani 1 1 d . . . . .
F32 F 0.47223(13) 0.3503(6) 0.4955(4) 0.085(2) Uani 1 1 d . . . . .
N0AA N 0.33199(14) 0.5100(5) 0.4235(3) 0.0275(13) Uani 1 1 d . . . . .
N11 N 0.33970(15) 0.6960(5) 0.5471(3) 0.0315(14) Uani 1 1 d . . . . .
F14 F 0.4602(2) 0.4850(9) 0.5641(5) 0.142(4) Uani 1 1 d . . . . .
N17 N 0.38551(15) 0.8221(5) 0.4513(3) 0.0333(15) Uani 1 1 d . . . . .
N2 N 0.37512(17) 0.6408(6) 0.3353(4) 0.0440(18) Uani 1 1 d . . . . .
O5 O 0.4128(2) 0.3831(9) 0.4067(5) 0.111(4) Uani 1 1 d . . . . .
C13 C 0.31125(16) 0.7422(6) 0.5276(5) 0.0334(18) Uani 1 1 d . . . . .
C6 C 0.31264(18) 0.5437(6) 0.3683(4) 0.0303(16) Uani 1 1 d . . . . .
C9 C 0.30511(19) 0.3298(6) 0.4244(4) 0.0328(17) Uani 1 1 d . . . . .
H9 H 0.3033 0.2557 0.4446 0.039 Uiso 1 1 calc R . . . .
C0AA C 0.3784(2) 0.6468(8) 0.6408(5) 0.052(2) Uani 1 1 d . . . . .
H0AA H 0.3921 0.6188 0.6060 0.063 Uiso 1 1 calc R . . . .
C17 C 0.28839(18) 0.4726(7) 0.3390(4) 0.0370(18) Uani 1 1 d . . . . .
H17 H 0.2747 0.4982 0.3004 0.044 Uiso 1 1 calc R . . . .
C20 C 0.32791(17) 0.4048(6) 0.4508(4) 0.0298(16) Uani 1 1 d . . . . .
H20 H 0.3414 0.3811 0.4902 0.036 Uiso 1 1 calc R . . . .
C22 C 0.3747(2) 1.0126(7) 0.4059(4) 0.043(2) Uani 1 1 d . . . . .
H22 H 0.3603 1.0620 0.3802 0.052 Uiso 1 1 calc R . . . .
C24 C 0.30035(18) 0.7428(7) 0.4514(5) 0.042(2) Uani 1 1 d . . . . .
H24A H 0.2879 0.8133 0.4415 0.051 Uiso 1 1 calc R . . . .
H24B H 0.2861 0.6769 0.4422 0.051 Uiso 1 1 calc R . . . .
C27 C 0.3673(2) 0.8941(7) 0.4149(4) 0.0370(18) Uani 1 1 d . . . . .
C31 C 0.3482(2) 0.6927(7) 0.6187(4) 0.041(2) Uani 1 1 d . . . . .
C38 C 0.7372(2) 0.5501(7) 0.4163(4) 0.0379(19) Uani 1 1 d . . . . .
C42 C 0.3370(2) 0.8528(7) 0.3772(5) 0.048(2) Uani 1 1 d . . . . .
H42A H 0.3200 0.9087 0.3859 0.058 Uiso 1 1 calc R . . . .
H42B H 0.3399 0.8510 0.3249 0.058 Uiso 1 1 calc R . . . .
C44 C 0.3280(3) 0.7321(8) 0.6712(5) 0.053(3) Uani 1 1 d . . . . .
F46 F 0.46715(19) 0.5245(8) 0.4592(7) 0.142(4) Uani 1 1 d . . . . .
C47 C 0.4026(2) 1.0530(8) 0.4349(5) 0.052(3) Uani 1 1 d . . . . .
H47 H 0.4087 1.1300 0.4272 0.062 Uiso 1 1 calc R . . . .
C49 C 0.4227(2) 0.9778(8) 0.4772(5) 0.044(2) Uani 1 1 d . . . . .
C60 C 0.3189(2) 0.6604(7) 0.3393(4) 0.0406(19) Uani 1 1 d . . . . .
H60 H 0.3002 0.6892 0.3096 0.049 Uiso 1 1 calc R . . . .
C62 C 0.41354(19) 0.8625(7) 0.4837(4) 0.0398(19) Uani 1 1 d . . . . .
C63 C 0.6940(3) 0.9311(8) 0.3341(6) 0.064(3) Uani 1 1 d . . . . .
H63 H 0.7127 0.9274 0.3080 0.076 Uiso 1 1 calc R . . . .
C66 C 0.43296(19) 0.7871(8) 0.5248(5) 0.050(2) Uani 1 1 d . . . . .
H66 H 0.4270 0.7091 0.5284 0.060 Uiso 1 1 calc R . . . .
C80 C 0.4553(3) 0.4436(11) 0.5032(8) 0.076(4) Uani 1 1 d . . . . .
C83 C 0.2910(2) 0.7843(8) 0.5801(6) 0.053(3) Uani 1 1 d . . . . .
H83 H 0.2714 0.8186 0.5651 0.064 Uiso 1 1 calc R . . . .
C90 C 0.3479(2) 0.6536(7) 0.2953(4) 0.044(2) Uani 1 1 d . . . . .
C91 C 0.4606(2) 0.8242(9) 0.5602(6) 0.059(3) Uani 1 1 d . . . . .
H91 H 0.4734 0.7723 0.5879 0.070 Uiso 1 1 calc R . . . .
O96 O 0.4057(2) 0.3322(7) 0.5259(6) 0.112(4) Uani 1 1 d . . . . .
C98 C 0.6393(4) 0.9371(14) 0.4045(7) 0.124(7) Uani 1 1 d . . . . .
H98 H 0.6204 0.9386 0.4297 0.149 Uiso 1 1 calc R . . . .
C104 C 0.6658(3) 0.9730(8) 0.3010(5) 0.051(2) Uani 1 1 d . . . . .
H104 H 0.6661 1.0007 0.2532 0.061 Uiso 1 1 calc R . . . .
C106 C 0.28496(19) 0.3639(7) 0.3680(4) 0.0356(18) Uani 1 1 d . . . . .
H106 H 0.2689 0.3139 0.3492 0.043 Uiso 1 1 calc R . . . .
C111 C 0.2990(2) 0.7766(8) 0.6499(5) 0.049(2) Uani 1 1 d . . . . .
H111 H 0.2848 0.8015 0.6846 0.059 Uiso 1 1 calc R . . . .
C118 C 0.6944(3) 0.8957(11) 0.4039(6) 0.084(4) Uani 1 1 d . . . . .
H118 H 0.7134 0.8705 0.4280 0.101 Uiso 1 1 calc R . . . .
C120 C 0.3876(3) 0.6432(9) 0.7124(6) 0.069(3) Uani 1 1 d . . . . .
H120 H 0.4078 0.6136 0.7274 0.083 Uiso 1 1 calc R . . . .
C122 C 0.3392(3) 0.7264(9) 0.7451(5) 0.066(3) Uani 1 1 d . . . . .
H122 H 0.3261 0.7545 0.7809 0.079 Uiso 1 1 calc R . . . .
C123 C 0.3462(3) 0.6610(9) 0.2207(5) 0.065(3) Uani 1 1 d . . . . .
H123 H 0.3266 0.6697 0.1946 0.077 Uiso 1 1 calc R . . . .
C125 C 0.4024(5) 0.6425(13) 0.2259(7) 0.100(5) Uani 1 1 d . . . . .
H125 H 0.4218 0.6399 0.2024 0.120 Uiso 1 1 calc R . . . .
C133 C 0.4509(3) 1.0159(10) 0.5134(6) 0.071(3) Uani 1 1 d . . . . .
H133 H 0.4573 1.0935 0.5099 0.086 Uiso 1 1 calc R . . . .
C135 C 0.6385(3) 0.9752(8) 0.3349(5) 0.059(3) Uani 1 1 d . . . . .
C138 C 0.4694(3) 0.9375(11) 0.5547(6) 0.072(3) Uani 1 1 d . . . . .
H138 H 0.4882 0.9631 0.5793 0.086 Uiso 1 1 calc R . . . .
C140 C 0.4023(3) 0.6334(9) 0.3016(6) 0.068(3) Uani 1 1 d . . . . .
H140 H 0.4216 0.6220 0.3288 0.081 Uiso 1 1 calc R . . . .
C149 C 0.6088(3) 1.0183(12) 0.2995(7) 0.084(4) Uani 1 1 d . . . . .
H14A H 0.5978 0.9554 0.2741 0.126 Uiso 1 1 calc GR . . . .
H14B H 0.6137 1.0783 0.2651 0.126 Uiso 1 1 calc GR . . . .
H14C H 0.5953 1.0496 0.3358 0.126 Uiso 1 1 calc GR . . . .
C154 C 0.6661(5) 0.8975(17) 0.4388(7) 0.144(9) Uani 1 1 d . . . . .
H154 H 0.6656 0.8708 0.4868 0.173 Uiso 1 1 calc R . . . .
C159 C 0.3664(4) 0.6845(10) 0.7645(6) 0.083(4) Uani 1 1 d . . . . .
H159 H 0.3726 0.6808 0.8141 0.100 Uiso 1 1 calc R . . . .
C163 C 0.3741(5) 0.6554(12) 0.1864(7) 0.097(5) Uani 1 1 d . . . . .
H163 H 0.3739 0.6603 0.1355 0.116 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
Fe4 O4 2.045(6) . ?
Fe4 N21 2.192(6) . ?
Fe4 N0AA 2.200(6) . ?
Fe4 N11 2.225(6) . ?
Fe4 N17 2.224(6) . ?
Fe4 N2 2.234(7) . ?
S1 O12 1.431(6) . ?
S1 O13 1.431(5) . ?
S1 O16 1.438(5) . ?
S1 C38 1.819(8) . ?
S6 O4 1.452(6) . ?
S6 O5 1.328(9) . ?
S6 C80 1.782(11) . ?
S6 O96 1.496(9) . ?
F2 C38 1.345(9) . ?
F17 C38 1.317(9) . ?
N21 C24 1.494(11) . ?
N21 C42 1.495(10) . ?
N21 C60 1.475(10) . ?
F26 C38 1.338(10) . ?
F32 C80 1.319(12) . ?
N0AA C6 1.342(9) . ?
N0AA C20 1.346(9) . ?
N11 C13 1.353(9) . ?
N11 C31 1.367(10) . ?
F14 C80 1.242(14) . ?
N17 C27 1.308(10) . ?
N17 C62 1.388(10) . ?
N2 C90 1.348(11) . ?
N2 C140 1.341(12) . ?
C13 C24 1.472(12) . ?
C13 C83 1.422(12) . ?
C6 C17 1.410(10) . ?
C6 C60 1.497(11) . ?
C9 H9 0.9500 . ?
C9 C20 1.377(11) . ?
C9 C106 1.379(11) . ?
C0AA H0AA 0.9500 . ?
C0AA C31 1.428(13) . ?
C0AA C120 1.371(13) . ?
C17 H17 0.9500 . ?
C17 C106 1.391(11) . ?
C20 H20 0.9500 . ?
C22 H22 0.9500 . ?
C22 C27 1.432(11) . ?
C22 C47 1.362(13) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C27 C42 1.512(12) . ?
C31 C44 1.409(12) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C44 C111 1.373(14) . ?
C44 C122 1.437(15) . ?
F46 C80 1.365(16) . ?
C47 H47 0.9500 . ?
C47 C49 1.431(14) . ?
C49 C62 1.409(12) . ?
C49 C133 1.414(14) . ?
C60 H60 1.0000 . ?
C60 C90 1.516(12) . ?
C62 C66 1.406(13) . ?
C63 H63 0.9500 . ?
C63 C104 1.404(15) . ?
C63 C118 1.365(15) . ?
C66 H66 0.9500 . ?
C66 C91 1.384(12) . ?
C83 H83 0.9500 . ?
C83 C111 1.331(14) . ?
C90 C123 1.391(12) . ?
C91 H91 0.9500 . ?
C91 C138 1.381(15) . ?
C98 H98 0.9500 . ?
C98 C135 1.371(14) . ?
C98 C154 1.36(2) . ?
C104 H104 0.9500 . ?
C104 C135 1.347(14) . ?
C106 H106 0.9500 . ?
C111 H111 0.9500 . ?
C118 H118 0.9500 . ?
C118 C154 1.390(19) . ?
C120 H120 0.9500 . ?
C120 C159 1.438(18) . ?
C122 H122 0.9500 . ?
C122 C159 1.287(18) . ?
C123 H123 0.9500 . ?
C123 C163 1.371(18) . ?
C125 H125 0.9500 . ?
C125 C140 1.416(17) . ?
C125 C163 1.38(2) . ?
C133 H133 0.9500 . ?
C133 C138 1.410(17) . ?
C135 C149 1.478(16) . ?
C138 H138 0.9500 . ?
C140 H140 0.9500 . ?
C149 H14A 0.9800 . ?
C149 H14B 0.9800 . ?
C149 H14C 0.9800 . ?
C154 H154 0.9500 . ?
C159 H159 0.9500 . ?
C163 H163 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Fe4 N21 168.3(2) . . ?
O4 Fe4 N0AA 94.1(2) . . ?
O4 Fe4 N11 108.0(2) . . ?
O4 Fe4 N17 110.3(2) . . ?
O4 Fe4 N2 98.1(3) . . ?
N21 Fe4 N0AA 75.9(2) . . ?
N21 Fe4 N11 78.8(2) . . ?
N21 Fe4 N17 79.0(2) . . ?
N21 Fe4 N2 75.0(3) . . ?
N0AA Fe4 N11 91.6(2) . . ?
N0AA Fe4 N17 154.6(2) . . ?
N0AA Fe4 N2 83.3(2) . . ?
N11 Fe4 N2 153.7(3) . . ?
N17 Fe4 N11 87.6(2) . . ?
N17 Fe4 N2 86.2(2) . . ?
O12 S1 O16 114.5(3) . . ?
O12 S1 C38 102.8(3) . . ?
O13 S1 O12 115.9(3) . . ?
O13 S1 O16 115.1(3) . . ?
O13 S1 C38 102.9(3) . . ?
O16 S1 C38 102.8(4) . . ?
O4 S6 C80 102.2(5) . . ?
O4 S6 O96 113.2(5) . . ?
O5 S6 O4 116.9(5) . . ?
O5 S6 C80 111.1(6) . . ?
O5 S6 O96 111.4(7) . . ?
O96 S6 C80 100.4(7) . . ?
S6 O4 Fe4 144.4(4) . . ?
C24 N21 Fe4 108.8(5) . . ?
C24 N21 C42 112.6(6) . . ?
C42 N21 Fe4 109.8(5) . . ?
C60 N21 Fe4 100.1(4) . . ?
C60 N21 C24 112.3(6) . . ?
C60 N21 C42 112.5(6) . . ?
C6 N0AA Fe4 110.4(5) . . ?
C6 N0AA C20 118.3(6) . . ?
C20 N0AA Fe4 131.3(5) . . ?
C13 N11 Fe4 112.1(5) . . ?
C13 N11 C31 117.4(7) . . ?
C31 N11 Fe4 130.4(5) . . ?
C27 N17 Fe4 113.6(5) . . ?
C27 N17 C62 118.4(7) . . ?
C62 N17 Fe4 128.0(6) . . ?
C90 N2 Fe4 111.1(5) . . ?
C140 N2 Fe4 130.2(7) . . ?
C140 N2 C90 118.5(8) . . ?
N11 C13 C24 119.5(6) . . ?
N11 C13 C83 120.9(8) . . ?
C83 C13 C24 119.5(7) . . ?
N0AA C6 C17 121.9(7) . . ?
N0AA C6 C60 115.7(6) . . ?
C17 C6 C60 122.5(7) . . ?
C20 C9 H9 120.5 . . ?
C20 C9 C106 119.0(7) . . ?
C106 C9 H9 120.5 . . ?
C31 C0AA H0AA 120.0 . . ?
C120 C0AA H0AA 120.0 . . ?
C120 C0AA C31 119.9(10) . . ?
C6 C17 H17 120.8 . . ?
C106 C17 C6 118.5(7) . . ?
C106 C17 H17 120.8 . . ?
N0AA C20 C9 123.2(7) . . ?
N0AA C20 H20 118.4 . . ?
C9 C20 H20 118.4 . . ?
C27 C22 H22 120.7 . . ?
C47 C22 H22 120.7 . . ?
C47 C22 C27 118.7(9) . . ?
N21 C24 H24A 108.8 . . ?
N21 C24 H24B 108.8 . . ?
C13 C24 N21 114.0(6) . . ?
C13 C24 H24A 108.8 . . ?
C13 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
N17 C27 C22 123.8(8) . . ?
N17 C27 C42 120.0(7) . . ?
C22 C27 C42 116.1(7) . . ?
N11 C31 C0AA 118.7(8) . . ?
N11 C31 C44 122.0(8) . . ?
C44 C31 C0AA 119.3(8) . . ?
F2 C38 S1 110.6(5) . . ?
F17 C38 S1 112.9(6) . . ?
F17 C38 F2 107.6(7) . . ?
F17 C38 F26 106.5(7) . . ?
F26 C38 S1 111.7(6) . . ?
F26 C38 F2 107.3(7) . . ?
N21 C42 C27 114.3(7) . . ?
N21 C42 H42A 108.7 . . ?
N21 C42 H42B 108.7 . . ?
C27 C42 H42A 108.7 . . ?
C27 C42 H42B 108.7 . . ?
H42A C42 H42B 107.6 . . ?
C31 C44 C122 117.8(11) . . ?
C111 C44 C31 119.3(9) . . ?
C111 C44 C122 122.9(10) . . ?
C22 C47 H47 120.5 . . ?
C22 C47 C49 119.1(8) . . ?
C49 C47 H47 120.5 . . ?
C62 C49 C47 118.5(8) . . ?
C62 C49 C133 119.3(9) . . ?
C133 C49 C47 122.2(9) . . ?
N21 C60 C6 108.1(6) . . ?
N21 C60 H60 111.0 . . ?
N21 C60 C90 107.5(6) . . ?
C6 C60 H60 111.0 . . ?
C6 C60 C90 108.1(7) . . ?
C90 C60 H60 111.0 . . ?
N17 C62 C49 121.3(8) . . ?
N17 C62 C66 119.2(8) . . ?
C66 C62 C49 119.4(8) . . ?
C104 C63 H63 120.2 . . ?
C118 C63 H63 120.2 . . ?
C118 C63 C104 119.5(11) . . ?
C62 C66 H66 119.3 . . ?
C91 C66 C62 121.4(9) . . ?
C91 C66 H66 119.3 . . ?
F32 C80 S6 111.4(8) . . ?
F32 C80 F46 106.8(11) . . ?
F14 C80 S6 117.0(10) . . ?
F14 C80 F32 110.7(10) . . ?
F14 C80 F46 103.3(12) . . ?
F46 C80 S6 106.8(8) . . ?
C13 C83 H83 119.5 . . ?
C111 C83 C13 121.1(9) . . ?
C111 C83 H83 119.5 . . ?
N2 C90 C60 113.6(7) . . ?
N2 C90 C123 124.0(9) . . ?
C123 C90 C60 122.4(9) . . ?
C66 C91 H91 120.4 . . ?
C138 C91 C66 119.2(10) . . ?
C138 C91 H91 120.4 . . ?
C135 C98 H98 118.7 . . ?
C154 C98 H98 118.7 . . ?
C154 C98 C135 122.7(12) . . ?
C63 C104 H104 118.9 . . ?
C135 C104 C63 122.2(9) . . ?
C135 C104 H104 118.9 . . ?
C9 C106 C17 119.2(7) . . ?
C9 C106 H106 120.4 . . ?
C17 C106 H106 120.4 . . ?
C44 C111 H111 120.4 . . ?
C83 C111 C44 119.2(9) . . ?
C83 C111 H111 120.4 . . ?
C63 C118 H118 120.9 . . ?
C63 C118 C154 118.2(11) . . ?
C154 C118 H118 120.9 . . ?
C0AA C120 H120 120.3 . . ?
C0AA C120 C159 119.3(11) . . ?
C159 C120 H120 120.3 . . ?
C44 C122 H122 118.8 . . ?
C159 C122 C44 122.4(11) . . ?
C159 C122 H122 118.8 . . ?
C90 C123 H123 121.3 . . ?
C163 C123 C90 117.5(12) . . ?
C163 C123 H123 121.3 . . ?
C140 C125 H125 120.2 . . ?
C163 C125 H125 120.2 . . ?
C163 C125 C140 119.5(13) . . ?
C49 C133 H133 120.4 . . ?
C138 C133 C49 119.2(9) . . ?
C138 C133 H133 120.4 . . ?
C98 C135 C149 121.0(11) . . ?
C104 C135 C98 117.0(11) . . ?
C104 C135 C149 122.0(9) . . ?
C91 C138 C133 121.4(9) . . ?
C91 C138 H138 119.3 . . ?
C133 C138 H138 119.3 . . ?
N2 C140 C125 120.5(13) . . ?
N2 C140 H140 119.8 . . ?
C125 C140 H140 119.8 . . ?
C135 C149 H14A 109.5 . . ?
C135 C149 H14B 109.5 . . ?
C135 C149 H14C 109.5 . . ?
H14A C149 H14B 109.5 . . ?
H14A C149 H14C 109.5 . . ?
H14B C149 H14C 109.5 . . ?
C98 C154 C118 120.3(11) . . ?
C98 C154 H154 119.9 . . ?
C118 C154 H154 119.9 . . ?
C120 C159 H159 119.4 . . ?
C122 C159 C120 121.2(10) . . ?
C122 C159 H159 119.4 . . ?
C123 C163 C125 120.0(12) . . ?
C123 C163 H163 120.0 . . ?
C125 C163 H163 120.0 . . ?

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
Fe4 N21 C24 C13 28.9(7) . . . . ?
Fe4 N21 C42 C27 -19.6(9) . . . . ?
Fe4 N21 C60 C6 56.5(6) . . . . ?
Fe4 N21 C60 C90 -60.0(6) . . . . ?
Fe4 N0AA C6 C17 179.7(6) . . . . ?
Fe4 N0AA C6 C60 0.8(8) . . . . ?
Fe4 N0AA C20 C9 -178.5(5) . . . . ?
Fe4 N11 C13 C24 5.9(8) . . . . ?
Fe4 N11 C13 C83 -177.6(6) . . . . ?
Fe4 N11 C31 C0AA -2.4(11) . . . . ?
Fe4 N11 C31 C44 178.3(6) . . . . ?
Fe4 N17 C27 C22 -179.4(6) . . . . ?
Fe4 N17 C27 C42 -1.5(9) . . . . ?
Fe4 N17 C62 C49 179.0(5) . . . . ?
Fe4 N17 C62 C66 -1.9(10) . . . . ?
Fe4 N2 C90 C60 -3.3(8) . . . . ?
Fe4 N2 C90 C123 176.1(7) . . . . ?
Fe4 N2 C140 C125 -174.2(8) . . . . ?
O4 S6 C80 F32 -180.0(9) . . . . ?
O4 S6 C80 F14 51.3(12) . . . . ?
O4 S6 C80 F46 -63.7(10) . . . . ?
O12 S1 C38 F2 -62.4(6) . . . . ?
O12 S1 C38 F17 177.0(6) . . . . ?
O12 S1 C38 F26 57.0(6) . . . . ?
O13 S1 C38 F2 176.8(5) . . . . ?
O13 S1 C38 F17 56.2(7) . . . . ?
O13 S1 C38 F26 -63.8(6) . . . . ?
O16 S1 C38 F2 56.9(6) . . . . ?
O16 S1 C38 F17 -63.7(7) . . . . ?
O16 S1 C38 F26 176.3(5) . . . . ?
N21 C60 C90 N2 44.2(9) . . . . ?
N21 C60 C90 C123 -135.3(8) . . . . ?
N0AA C6 C17 C106 -0.9(12) . . . . ?
N0AA C6 C60 N21 -40.7(9) . . . . ?
N0AA C6 C60 C90 75.4(8) . . . . ?
N11 C13 C24 N21 -24.2(10) . . . . ?
N11 C13 C83 C111 -2.0(12) . . . . ?
N11 C31 C44 C111 -0.9(12) . . . . ?
N11 C31 C44 C122 -179.3(8) . . . . ?
N17 C27 C42 N21 14.8(11) . . . . ?
N17 C62 C66 C91 -177.8(8) . . . . ?
N2 C90 C123 C163 -0.3(14) . . . . ?
O5 S6 O4 Fe4 28.0(11) . . . . ?
O5 S6 C80 F32 -54.6(12) . . . . ?
O5 S6 C80 F14 176.7(11) . . . . ?
O5 S6 C80 F46 61.7(11) . . . . ?
C13 N11 C31 C0AA -178.6(7) . . . . ?
C13 N11 C31 C44 2.1(11) . . . . ?
C13 C83 C111 C44 3.2(13) . . . . ?
C6 N0AA C20 C9 0.7(11) . . . . ?
C6 C17 C106 C9 0.4(12) . . . . ?
C6 C60 C90 N2 -72.3(8) . . . . ?
C6 C60 C90 C123 108.2(9) . . . . ?
C0AA C31 C44 C111 179.8(8) . . . . ?
C0AA C31 C44 C122 1.4(12) . . . . ?
C0AA C120 C159 C122 -1.0(17) . . . . ?
C17 C6 C60 N21 140.4(7) . . . . ?
C17 C6 C60 C90 -103.6(8) . . . . ?
C20 N0AA C6 C17 0.3(11) . . . . ?
C20 N0AA C6 C60 -178.6(6) . . . . ?
C20 C9 C106 C17 0.6(11) . . . . ?
C22 C27 C42 N21 -167.2(7) . . . . ?
C22 C47 C49 C62 3.7(12) . . . . ?
C22 C47 C49 C133 -175.2(9) . . . . ?
C24 N21 C42 C27 101.8(8) . . . . ?
C24 N21 C60 C6 -58.7(8) . . . . ?
C24 N21 C60 C90 -175.2(6) . . . . ?
C24 C13 C83 C111 174.5(8) . . . . ?
C27 N17 C62 C49 -0.9(11) . . . . ?
C27 N17 C62 C66 178.1(7) . . . . ?
C27 C22 C47 C49 -4.0(12) . . . . ?
C31 N11 C13 C24 -177.2(7) . . . . ?
C31 N11 C13 C83 -0.7(10) . . . . ?
C31 C0AA C120 C159 0.8(15) . . . . ?
C31 C44 C111 C83 -1.8(13) . . . . ?
C31 C44 C122 C159 -1.7(15) . . . . ?
C42 N21 C24 C13 -93.1(8) . . . . ?
C42 N21 C60 C6 173.0(6) . . . . ?
C42 N21 C60 C90 56.6(8) . . . . ?
C44 C122 C159 C120 1.5(18) . . . . ?
C47 C22 C27 N17 1.9(13) . . . . ?
C47 C22 C27 C42 -176.0(8) . . . . ?
C47 C49 C62 N17 -1.2(11) . . . . ?
C47 C49 C62 C66 179.8(8) . . . . ?
C47 C49 C133 C138 179.4(9) . . . . ?
C49 C62 C66 C91 1.2(13) . . . . ?
C49 C133 C138 C91 0.4(17) . . . . ?
C60 N21 C24 C13 138.7(7) . . . . ?
C60 N21 C42 C27 -130.2(7) . . . . ?
C60 C6 C17 C106 178.0(7) . . . . ?
C60 C90 C123 C163 179.1(9) . . . . ?
C62 N17 C27 C22 0.6(11) . . . . ?
C62 N17 C27 C42 178.5(7) . . . . ?
C62 C49 C133 C138 0.6(14) . . . . ?
C62 C66 C91 C138 -0.3(15) . . . . ?
C63 C104 C135 C98 1.6(17) . . . . ?
C63 C104 C135 C149 -179.3(10) . . . . ?
C63 C118 C154 C98 -2(3) . . . . ?
C66 C91 C138 C133 -0.6(17) . . . . ?
C80 S6 O4 Fe4 149.5(8) . . . . ?
C83 C13 C24 N21 159.2(7) . . . . ?
C90 N2 C140 C125 1.9(14) . . . . ?
C90 C123 C163 C125 0.1(18) . . . . ?
O96 S6 O4 Fe4 -103.4(9) . . . . ?
O96 S6 C80 F32 63.4(11) . . . . ?
O96 S6 C80 F14 -65.4(12) . . . . ?
O96 S6 C80 F46 179.6(9) . . . . ?
C104 C63 C118 C154 3.1(19) . . . . ?
C106 C9 C20 N0AA -1.2(11) . . . . ?
C111 C44 C122 C159 180.0(11) . . . . ?
C118 C63 C104 C135 -2.9(15) . . . . ?
C120 C0AA C31 N11 179.6(8) . . . . ?
C120 C0AA C31 C44 -1.0(13) . . . . ?
C122 C44 C111 C83 176.5(9) . . . . ?
C133 C49 C62 N17 177.7(8) . . . . ?
C133 C49 C62 C66 -1.3(12) . . . . ?
C135 C98 C154 C118 1(3) . . . . ?
C140 N2 C90 C60 179.8(8) . . . . ?
C140 N2 C90 C123 -0.7(13) . . . . ?
C140 C125 C163 C123 1(2) . . . . ?
C154 C98 C135 C104 -1(3) . . . . ?
C154 C98 C135 C149 -179.8(17) . . . . ?
C163 C125 C140 N2 -2.1(19) . . . . ?

_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_dm-sr5-192-2-cl_mo
_database_code_depnum_ccdc_archive 'CCDC 1505989'
_audit_update_record             
;
2016-09-23 deposited with the CCDC.
2018-08-15 downloaded from the CCDC.
;
_audit_creation_date             2016-09-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '2(C31 H25 Cl Fe N5), Cl4 Fe, C2 H3 N'
_chemical_formula_sum            'C64 H53 Cl6 Fe3 N11'
_chemical_formula_weight         1356.42
_chemical_melting_point          ?
_chemical_oxdiff_formula         C31H25Cl2Fe1N5
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 '-x, y+1/2, -z+1/2'
4 'x+1/2, -y+1/2, -z'
5 '-x, -y, -z'
6 'x-1/2, y, -z-1/2'
7 'x, -y-1/2, z-1/2'
8 '-x-1/2, y-1/2, z'

_cell_length_a                   18.9606(3)
_cell_length_b                   18.7387(3)
_cell_length_c                   34.1557(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     12135.4(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    29184
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.0540
_cell_measurement_theta_min      2.0180
_exptl_absorpt_coefficient_mu    1.023
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5552
_exptl_crystal_size_max          0.463
_exptl_crystal_size_mid          0.372
_exptl_crystal_size_min          0.355
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            45680
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.15
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -40.50  70.00   0.50    8.00    --  -20.00  72.00  36.00  221
  2  ω    -39.00  64.50   0.50    8.00    --  -20.00  72.00 108.00  207
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0322145000
_diffrn_orient_matrix_UB_12      0.0065573000
_diffrn_orient_matrix_UB_13      -0.0099077000
_diffrn_orient_matrix_UB_21      0.0085915000
_diffrn_orient_matrix_UB_22      0.0367621000
_diffrn_orient_matrix_UB_23      -0.0012859000
_diffrn_orient_matrix_UB_31      0.0169515000
_diffrn_orient_matrix_UB_32      -0.0061591000
_diffrn_orient_matrix_UB_33      -0.0182135000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                9515
_reflns_number_total             10660
_reflns_odcompleteness_completeness 91.36
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.95
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_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         0.555
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     758
_refine_ls_number_reflns         10660
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0328
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0276P)²+10.8998P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0726
_refine_ls_wR_factor_ref         0.0758
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C01W(H01W), C01P(H01P)
2.b Secondary CH2 refined with riding coordinates:
 C00T(H00A,H00B), C01Y(H01A,H01B), C01J(H01J,H01K), C029(H02A,H02B)
2.c Aromatic/amide H refined with riding coordinates:
 C00O(H00O), C00P(H00P), C00X(H00X), C00Z(H00Z), C01C(H01C), C01E(H01E),
 C01F(H01F), C01G(H01G), C01I(H01I), C01T(H01T), C01X(H01X), C01Z(H01Z),
 C014(H014), C015(H015), C018(H018), C020(H020), C022(H022), C023(H023),
 C024(H024), C026(H026), C00D(H00D), C00N(H00N), C00Q(H00Q), C00S(H00S),
 C00Y(H00Y), C01A(H01D), C01D(H01H), C01M(H01M), C01N(H01N), C01Q(H01Q),
 C01S(H01S), C01V(H01V), C010(H010), C012(H012), C016(H016), C017(H017),
 C019(H019), C025(H025), C027(H027), C028(H028)
2.d Idealised Me refined as rotating group:
 C02A(H02C,H02D,H02E)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Fe01 Fe 0.664447(16) 0.046506(16) 0.645214(9) 0.01977(8) Uani 1 d . . .
Cl05 Cl 0.73947(3) 0.10347(3) 0.688943(16) 0.02492(12) Uani 1 d . . .
N00B N 0.55491(9) 0.02708(9) 0.66721(6) 0.0226(4) Uani 1 d . . .
N00E N 0.69608(9) -0.06161(9) 0.66365(6) 0.0213(4) Uani 1 d . . .
N00G N 0.62129(10) -0.02594(9) 0.59896(6) 0.0232(4) Uani 1 d . . .
N00I N 0.61257(9) 0.12092(9) 0.60343(6) 0.0219(4) Uani 1 d . . .
N00L N 0.75021(10) 0.03366(10) 0.60043(6) 0.0256(4) Uani 1 d . . .
C00J C 0.51888(12) 0.06375(11) 0.69630(7) 0.0242(5) Uani 1 d . . .
C00O C 0.55662(13) 0.10753(12) 0.72248(7) 0.0291(5) Uani 1 d . . .
H00O H 0.6054 0.1111 0.7203 0.035 Uiso 1 calc . . R
C00P C 0.58022(13) 0.13505(13) 0.53576(7) 0.0318(6) Uani 1 d . . .
H00P H 0.5696 0.1132 0.5120 0.038 Uiso 1 calc . . R
C00R C 0.59911(11) 0.09375(12) 0.56853(7) 0.0236(5) Uani 1 d . . .
C00T C 0.60541(13) 0.01411(12) 0.56267(7) 0.0285(5) Uani 1 d . . .
H00A H 0.5615 -0.0036 0.5518 0.034 Uiso 1 calc . . R
H00B H 0.6424 0.0049 0.5437 0.034 Uiso 1 calc . . R
C00W C 0.74575(12) -0.02946(12) 0.58166(7) 0.0265(5) Uani 1 d . . .
C00X C 0.70917(11) -0.08562(12) 0.69966(7) 0.0242(5) Uani 1 d . . .
H00X H 0.7076 -0.0537 0.7205 0.029 Uiso 1 calc . . R
C00Z C 0.57766(14) 0.20769(13) 0.53925(8) 0.0374(6) Uani 1 d . . .
H00Z H 0.5684 0.2361 0.5175 0.045 Uiso 1 calc . . R
C01B C 0.69881(11) -0.10791(11) 0.63348(7) 0.0235(5) Uani 1 d . . .
C01C C 0.40850(12) 0.01059(13) 0.67511(8) 0.0333(6) Uani 1 d . . .
H01C H 0.3599 0.0052 0.6772 0.040 Uiso 1 calc . . R
C01E C 0.44492(12) -0.02635(13) 0.64769(8) 0.0307(6) Uani 1 d . . .
H01E H 0.4216 -0.0578 0.6311 0.037 Uiso 1 calc . . R
C01F C 0.79494(13) -0.05138(14) 0.55420(8) 0.0351(6) Uani 1 d . . .
H01F H 0.7910 -0.0955 0.5419 0.042 Uiso 1 calc . . R
C01G C 0.85021(14) -0.00562(16) 0.54558(8) 0.0407(7) Uani 1 d . . .
H01G H 0.8840 -0.0188 0.5272 0.049 Uiso 1 calc . . R
C01I C 0.80395(12) 0.07726(13) 0.59167(7) 0.0314(6) Uani 1 d . . .
H01I H 0.8071 0.1210 0.6044 0.038 Uiso 1 calc . . R
C01K C 0.44481(12) 0.05743(12) 0.70067(7) 0.0286(5) Uani 1 d . . .
C01L C 0.51846(12) -0.01692(11) 0.64447(7) 0.0240(5) Uani 1 d . . .
C01O C 0.58924(12) 0.23894(12) 0.57615(7) 0.0287(5) Uani 1 d . . .
C01T C 0.61022(13) 0.22378(12) 0.64583(8) 0.0310(6) Uani 1 d . . .
H01T H 0.6197 0.1946 0.6672 0.037 Uiso 1 calc . . R
C01W C 0.68309(12) -0.07513(11) 0.59401(7) 0.0248(5) Uani 1 d . . .
H01W H 0.6731 -0.1121 0.5745 0.030 Uiso 1 calc . . R
C01X C 0.71442(12) -0.17944(12) 0.63862(8) 0.0303(6) Uani 1 d . . .
H01X H 0.7162 -0.2103 0.6173 0.036 Uiso 1 calc . . R
C01Y C 0.55787(12) -0.06208(11) 0.61498(7) 0.0266(5) Uani 1 d . . .
H01A H 0.5721 -0.1064 0.6274 0.032 Uiso 1 calc . . R
H01B H 0.5264 -0.0739 0.5936 0.032 Uiso 1 calc . . R
C01Z C 0.72733(13) -0.20390(12) 0.67616(8) 0.0346(6) Uani 1 d . . .
H01Z H 0.7375 -0.2518 0.6805 0.042 Uiso 1 calc . . R
C014 C 0.52212(14) 0.14486(13) 0.75104(8) 0.0355(6) Uani 1 d . . .
H014 H 0.5476 0.1738 0.7680 0.043 Uiso 1 calc . . R
C015 C 0.72503(12) -0.15664(12) 0.70715(8) 0.0309(6) Uani 1 d . . .
H015 H 0.7339 -0.1721 0.7325 0.037 Uiso 1 calc . . R
C018 C 0.85506(13) 0.05975(15) 0.56434(8) 0.0385(6) Uani 1 d . . .
H018 H 0.8917 0.0911 0.5587 0.046 Uiso 1 calc . . R
C020 C 0.58963(14) 0.34090(13) 0.61905(9) 0.0399(7) Uani 1 d . . .
H020 H 0.5852 0.3898 0.6229 0.048 Uiso 1 calc . . R
C021 C 0.60448(11) 0.19412(11) 0.60829(7) 0.0232(5) Uani 1 d . . .
C022 C 0.44834(14) 0.13995(14) 0.75506(8) 0.0381(6) Uani 1 d . . .
H022 H 0.4253 0.1660 0.7744 0.046 Uiso 1 calc . . R
C023 C 0.60187(14) 0.29582(13) 0.65102(8) 0.0378(6) Uani 1 d . . .
H023 H 0.6044 0.3150 0.6761 0.045 Uiso 1 calc . . R
C024 C 0.58414(14) 0.31351(13) 0.58241(9) 0.0379(6) Uani 1 d . . .
H024 H 0.5770 0.3439 0.5612 0.045 Uiso 1 calc . . R
C026 C 0.41096(13) 0.09707(14) 0.73064(8) 0.0354(6) Uani 1 d . . .
H026 H 0.3623 0.0936 0.7336 0.042 Uiso 1 calc . . R
Fe02 Fe 0.650693(15) -0.021406(15) 0.843525(9) 0.01844(8) Uani 1 d . . .
Cl04 Cl 0.73660(3) -0.07418(3) 0.804822(16) 0.02350(12) Uani 1 d . . .
N00A N 0.54142(9) -0.02149(9) 0.81564(6) 0.0225(4) Uani 1 d . . .
N00C N 0.72422(10) 0.00988(9) 0.89347(5) 0.0231(4) Uani 1 d . . .
N00F N 0.60667(9) -0.10143(9) 0.88521(6) 0.0208(4) Uani 1 d . . .
N00H N 0.67415(9) 0.08896(9) 0.82448(5) 0.0207(4) Uani 1 d . . .
N00M N 0.58813(10) 0.04717(9) 0.88393(6) 0.0238(4) Uani 1 d . . .
C00D C 0.56262(12) -0.10573(12) 0.76363(7) 0.0280(5) Uani 1 d . . .
H00D H 0.6107 -0.1039 0.7689 0.034 Uiso 1 calc . . R
C00K C 0.51551(11) -0.06483(12) 0.78639(7) 0.0242(5) Uani 1 d . . .
C00N C 0.69737(11) 0.11217(11) 0.78978(7) 0.0227(5) Uani 1 d . . .
H00N H 0.7063 0.0790 0.7701 0.027 Uiso 1 calc . . R
C00Q C 0.57022(12) -0.11149(12) 0.95250(7) 0.0271(5) Uani 1 d . . .
H00Q H 0.5553 -0.0883 0.9751 0.032 Uiso 1 calc . . R
C00S C 0.70865(12) 0.18415(12) 0.78199(7) 0.0277(5) Uani 1 d . . .
H00S H 0.7250 0.1988 0.7576 0.033 Uiso 1 calc . . R
C00U C 0.58406(11) -0.07226(11) 0.91814(7) 0.0218(5) Uani 1 d . . .
C00V C 0.70381(12) 0.07182(11) 0.91053(7) 0.0243(5) Uani 1 d . . .
C00Y C 0.57898(13) -0.18359(13) 0.95227(7) 0.0320(6) Uani 1 d . . .
H00Y H 0.5719 -0.2100 0.9750 0.038 Uiso 1 calc . . R
C01A C 0.69516(13) 0.23348(12) 0.81113(7) 0.0297(5) Uani 1 d . . .
H01D H 0.7020 0.2819 0.8065 0.036 Uiso 1 calc . . R
C01D C 0.81901(14) 0.00248(14) 0.93952(8) 0.0356(6) Uani 1 d . . .
H01H H 0.8583 -0.0219 0.9488 0.043 Uiso 1 calc . . R
C01H C 0.61262(11) -0.17532(11) 0.88386(7) 0.0216(5) Uani 1 d . . .
C01J C 0.56995(13) 0.00712(11) 0.92002(7) 0.0279(5) Uani 1 d . . .
H01J H 0.5203 0.0144 0.9256 0.034 Uiso 1 calc . . R
H01K H 0.5966 0.0270 0.9417 0.034 Uiso 1 calc . . R
C01M C 0.63355(14) -0.28206(13) 0.84653(8) 0.0351(6) Uani 1 d . . .
H01M H 0.6446 -0.3040 0.8229 0.042 Uiso 1 calc . . R
C01N C 0.78065(12) -0.02375(12) 0.90801(7) 0.0280(5) Uani 1 d . . .
H01N H 0.7948 -0.0664 0.8966 0.034 Uiso 1 calc . . R
C01P C 0.63988(12) 0.10550(11) 0.89167(7) 0.0239(5) Uani 1 d . . .
H01P H 0.6194 0.1420 0.9088 0.029 Uiso 1 calc . . R
C01Q C 0.46557(14) -0.15193(14) 0.72540(8) 0.0371(6) Uani 1 d . . .
H01Q H 0.4494 -0.1810 0.7052 0.045 Uiso 1 calc . . R
C01R C 0.44222(12) -0.06838(13) 0.77770(7) 0.0295(6) Uani 1 d . . .
C01S C 0.63008(12) -0.20893(12) 0.84859(7) 0.0279(5) Uani 1 d . . .
H01S H 0.6394 -0.1816 0.8264 0.033 Uiso 1 calc . . R
C01U C 0.59884(12) -0.21770(12) 0.91743(7) 0.0265(5) Uani 1 d . . .
C01V C 0.39608(13) -0.02484(14) 0.79959(8) 0.0358(6) Uani 1 d . . .
H01V H 0.3478 -0.0262 0.7949 0.043 Uiso 1 calc . . R
C010 C 0.53838(13) -0.14805(13) 0.73386(8) 0.0341(6) Uani 1 d . . .
H010 H 0.5702 -0.1745 0.7191 0.041 Uiso 1 calc . . R
C011 C 0.66196(11) 0.13747(11) 0.85282(7) 0.0219(5) Uani 1 d . . .
C012 C 0.79762(15) 0.06565(14) 0.95675(8) 0.0374(6) Uani 1 d . . .
H012 H 0.8223 0.0843 0.9780 0.045 Uiso 1 calc . . R
C013 C 0.49566(12) 0.01992(11) 0.83496(7) 0.0252(5) Uani 1 d . . .
C016 C 0.73922(14) 0.10088(13) 0.94210(7) 0.0333(6) Uani 1 d . . .
H016 H 0.7240 0.1434 0.9533 0.040 Uiso 1 calc . . R
C017 C 0.42251(12) 0.01901(13) 0.82756(8) 0.0318(6) Uani 1 d . . .
H017 H 0.3925 0.0484 0.8418 0.038 Uiso 1 calc . . R
C019 C 0.67133(12) 0.21010(12) 0.84731(7) 0.0266(5) Uani 1 d . . .
H019 H 0.6619 0.2423 0.8673 0.032 Uiso 1 calc . . R
C025 C 0.41921(13) -0.11300(14) 0.74695(8) 0.0371(6) Uani 1 d . . .
H025 H 0.3713 -0.1158 0.7413 0.044 Uiso 1 calc . . R
C027 C 0.60387(14) -0.29312(12) 0.91438(8) 0.0362(6) Uani 1 d . . .
H027 H 0.5956 -0.3215 0.9362 0.043 Uiso 1 calc . . R
C028 C 0.62068(15) -0.32383(12) 0.87961(8) 0.0378(6) Uani 1 d . . .
H028 H 0.6237 -0.3733 0.8778 0.045 Uiso 1 calc . . R
C029 C 0.52456(12) 0.07330(12) 0.86351(8) 0.0287(5) Uani 1 d . . .
H02A H 0.5361 0.1169 0.8496 0.034 Uiso 1 calc . . R
H02B H 0.4886 0.0845 0.8827 0.034 Uiso 1 calc . . R
Fe03 Fe 0.504294(17) -0.232979(17) 0.568372(10) 0.02517(9) Uani 1 d . . .
Cl06 Cl 0.48083(3) -0.34120(3) 0.536580(17) 0.02912(14) Uani 1 d . . .
Cl07 Cl 0.57026(3) -0.16348(3) 0.525884(18) 0.03207(14) Uani 1 d . . .
Cl08 Cl 0.39783(3) -0.17220(3) 0.57507(2) 0.03643(15) Uani 1 d . . .
Cl09 Cl 0.54839(5) -0.25738(4) 0.62952(2) 0.0568(2) Uani 1 d . . .
N02C N 0.74894(19) 0.2767(2) 0.52991(15) 0.1215(17) Uani 1 d . . .
C02A C 0.74822(18) 0.15951(19) 0.49122(11) 0.0666(10) Uani 1 d . . .
H02C H 0.7120 0.1618 0.4716 0.100 Uiso 1 calc . . GR
H02D H 0.7389 0.1204 0.5086 0.100 Uiso 1 calc . . GR
H02E H 0.7931 0.1526 0.4788 0.100 Uiso 1 calc . . GR
C02B C 0.74927(16) 0.22558(19) 0.51331(12) 0.0620(9) Uani 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
Fe01 Cl05 2.3224(6) . ?
Fe01 N00B 2.2384(18) . ?
Fe01 N00E 2.2047(17) . ?
Fe01 N00G 2.2380(18) . ?
Fe01 N00I 2.2245(18) . ?
Fe01 N00L 2.245(2) . ?
N00B C00J 1.388(3) . ?
N00B C01L 1.327(3) . ?
N00E C00X 1.333(3) . ?
N00E C01B 1.348(3) . ?
N00G C00T 1.480(3) . ?
N00G C01W 1.500(3) . ?
N00G C01Y 1.485(3) . ?
N00I C00R 1.321(3) . ?
N00I C021 1.390(3) . ?
N00L C00W 1.348(3) . ?
N00L C01I 1.340(3) . ?
C00J C00O 1.409(3) . ?
C00J C01K 1.417(3) . ?
C00O H00O 0.9300 . ?
C00O C014 1.367(3) . ?
C00P H00P 0.9300 . ?
C00P C00R 1.407(3) . ?
C00P C00Z 1.367(3) . ?
C00R C00T 1.510(3) . ?
C00T H00A 0.9700 . ?
C00T H00B 0.9700 . ?
C00W C01F 1.385(3) . ?
C00W C01W 1.524(3) . ?
C00X H00X 0.9300 . ?
C00X C015 1.388(3) . ?
C00Z H00Z 0.9300 . ?
C00Z C01O 1.407(4) . ?
C01B C01W 1.511(3) . ?
C01B C01X 1.384(3) . ?
C01C H01C 0.9300 . ?
C01C C01E 1.354(4) . ?
C01C C01K 1.416(4) . ?
C01E H01E 0.9300 . ?
C01E C01L 1.410(3) . ?
C01F H01F 0.9300 . ?
C01F C01G 1.386(4) . ?
C01G H01G 0.9300 . ?
C01G C018 1.385(4) . ?
C01I H01I 0.9300 . ?
C01I C018 1.385(4) . ?
C01K C026 1.418(4) . ?
C01L C01Y 1.513(3) . ?
C01O C021 1.412(3) . ?
C01O C024 1.417(3) . ?
C01T H01T 0.9300 . ?
C01T C021 1.402(3) . ?
C01T C023 1.371(3) . ?
C01W H01W 0.9800 . ?
C01X H01X 0.9300 . ?
C01X C01Z 1.384(4) . ?
C01Y H01A 0.9700 . ?
C01Y H01B 0.9700 . ?
C01Z H01Z 0.9300 . ?
C01Z C015 1.381(4) . ?
C014 H014 0.9300 . ?
C014 C022 1.409(4) . ?
C015 H015 0.9300 . ?
C018 H018 0.9300 . ?
C020 H020 0.9300 . ?
C020 C023 1.400(4) . ?
C020 C024 1.357(4) . ?
C022 H022 0.9300 . ?
C022 C026 1.358(4) . ?
C023 H023 0.9300 . ?
C024 H024 0.9300 . ?
C026 H026 0.9300 . ?
Fe02 Cl04 2.3191(6) . ?
Fe02 N00A 2.2802(18) . ?
Fe02 N00C 2.2798(19) . ?
Fe02 N00F 2.2300(18) . ?
Fe02 N00H 2.2131(17) . ?
Fe02 N00M 2.2277(18) . ?
N00A C00K 1.378(3) . ?
N00A C013 1.338(3) . ?
N00C C00V 1.355(3) . ?
N00C C01N 1.337(3) . ?
N00F C00U 1.322(3) . ?
N00F C01H 1.390(3) . ?
N00H C00N 1.337(3) . ?
N00H C011 1.348(3) . ?
N00M C01J 1.484(3) . ?
N00M C01P 1.492(3) . ?
N00M C029 1.476(3) . ?
C00D H00D 0.9300 . ?
C00D C00K 1.411(3) . ?
C00D C010 1.369(3) . ?
C00K C01R 1.422(3) . ?
C00N H00N 0.9300 . ?
C00N C00S 1.391(3) . ?
C00Q H00Q 0.9300 . ?
C00Q C00U 1.409(3) . ?
C00Q C00Y 1.361(3) . ?
C00S H00S 0.9300 . ?
C00S C01A 1.382(3) . ?
C00U C01J 1.513(3) . ?
C00V C01P 1.511(3) . ?
C00V C016 1.382(3) . ?
C00Y H00Y 0.9300 . ?
C00Y C01U 1.402(3) . ?
C01A H01D 0.9300 . ?
C01A C019 1.387(3) . ?
C01D H01H 0.9300 . ?
C01D C01N 1.389(4) . ?
C01D C012 1.383(4) . ?
C01H C01S 1.399(3) . ?
C01H C01U 1.419(3) . ?
C01J H01J 0.9700 . ?
C01J H01K 0.9700 . ?
C01M H01M 0.9300 . ?
C01M C01S 1.374(3) . ?
C01M C028 1.396(4) . ?
C01N H01N 0.9300 . ?
C01P H01P 0.9800 . ?
C01P C011 1.515(3) . ?
C01Q H01Q 0.9300 . ?
C01Q C010 1.412(4) . ?
C01Q C025 1.359(4) . ?
C01R C01V 1.411(4) . ?
C01R C025 1.411(4) . ?
C01S H01S 0.9300 . ?
C01U C027 1.420(3) . ?
C01V H01V 0.9300 . ?
C01V C017 1.356(4) . ?
C010 H010 0.9300 . ?
C011 C019 1.385(3) . ?
C012 H012 0.9300 . ?
C012 C016 1.383(4) . ?
C013 C017 1.410(3) . ?
C013 C029 1.501(3) . ?
C016 H016 0.9300 . ?
C017 H017 0.9300 . ?
C019 H019 0.9300 . ?
C025 H025 0.9300 . ?
C027 H027 0.9300 . ?
C027 C028 1.357(4) . ?
C028 H028 0.9300 . ?
C029 H02A 0.9700 . ?
C029 H02B 0.9700 . ?
Fe03 Cl06 2.3430(6) . ?
Fe03 Cl07 2.3165(7) . ?
Fe03 Cl08 2.3290(7) . ?
Fe03 Cl09 2.2956(8) . ?
N02C C02B 1.113(5) . ?
C02A H02C 0.9600 . ?
C02A H02D 0.9600 . ?
C02A H02E 0.9600 . ?
C02A C02B 1.450(5) . ?

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
N00B Fe01 Cl05 115.28(5) . . ?
N00B Fe01 N00L 152.03(7) . . ?
N00E Fe01 Cl05 94.13(5) . . ?
N00E Fe01 N00B 90.41(6) . . ?
N00E Fe01 N00G 75.15(7) . . ?
N00E Fe01 N00I 151.59(7) . . ?
N00E Fe01 N00L 84.21(7) . . ?
N00G Fe01 Cl05 163.09(5) . . ?
N00G Fe01 N00B 78.41(7) . . ?
N00G Fe01 N00L 73.67(7) . . ?
N00I Fe01 Cl05 113.28(5) . . ?
N00I Fe01 N00B 84.67(7) . . ?
N00I Fe01 N00G 76.45(7) . . ?
N00I Fe01 N00L 87.16(7) . . ?
N00L Fe01 Cl05 92.51(5) . . ?
C00J N00B Fe01 128.06(14) . . ?
C01L N00B Fe01 112.81(15) . . ?
C01L N00B C00J 118.06(19) . . ?
C00X N00E Fe01 128.64(15) . . ?
C00X N00E C01B 118.75(19) . . ?
C01B N00E Fe01 112.55(14) . . ?
C00T N00G Fe01 110.98(13) . . ?
C00T N00G C01W 112.09(18) . . ?
C00T N00G C01Y 112.05(18) . . ?
C01W N00G Fe01 99.60(13) . . ?
C01Y N00G Fe01 108.21(14) . . ?
C01Y N00G C01W 113.19(16) . . ?
C00R N00I Fe01 115.00(14) . . ?
C00R N00I C021 117.82(19) . . ?
C021 N00I Fe01 126.21(15) . . ?
C00W N00L Fe01 111.87(15) . . ?
C01I N00L Fe01 129.61(16) . . ?
C01I N00L C00W 118.5(2) . . ?
N00B C00J C00O 119.5(2) . . ?
N00B C00J C01K 121.5(2) . . ?
C00O C00J C01K 119.0(2) . . ?
C00J C00O H00O 119.7 . . ?
C014 C00O C00J 120.5(2) . . ?
C014 C00O H00O 119.7 . . ?
C00R C00P H00P 120.4 . . ?
C00Z C00P H00P 120.4 . . ?
C00Z C00P C00R 119.2(2) . . ?
N00I C00R C00P 123.7(2) . . ?
N00I C00R C00T 119.0(2) . . ?
C00P C00R C00T 117.3(2) . . ?
N00G C00T C00R 113.96(19) . . ?
N00G C00T H00A 108.8 . . ?
N00G C00T H00B 108.8 . . ?
C00R C00T H00A 108.8 . . ?
C00R C00T H00B 108.8 . . ?
H00A C00T H00B 107.7 . . ?
N00L C00W C01F 122.7(2) . . ?
N00L C00W C01W 114.2(2) . . ?
C01F C00W C01W 123.1(2) . . ?
N00E C00X H00X 118.9 . . ?
N00E C00X C015 122.3(2) . . ?
C015 C00X H00X 118.9 . . ?
C00P C00Z H00Z 120.4 . . ?
C00P C00Z C01O 119.1(2) . . ?
C01O C00Z H00Z 120.4 . . ?
N00E C01B C01W 114.38(18) . . ?
N00E C01B C01X 122.3(2) . . ?
C01X C01B C01W 123.3(2) . . ?
C01E C01C H01C 120.2 . . ?
C01E C01C C01K 119.7(2) . . ?
C01K C01C H01C 120.2 . . ?
C01C C01E H01E 120.2 . . ?
C01C C01E C01L 119.6(2) . . ?
C01L C01E H01E 120.2 . . ?
C00W C01F H01F 121.0 . . ?
C00W C01F C01G 118.0(2) . . ?
C01G C01F H01F 121.0 . . ?
C01F C01G H01G 120.0 . . ?
C018 C01G C01F 119.9(2) . . ?
C018 C01G H01G 120.0 . . ?
N00L C01I H01I 118.7 . . ?
N00L C01I C018 122.6(2) . . ?
C018 C01I H01I 118.7 . . ?
C00J C01K C026 118.7(2) . . ?
C01C C01K C00J 117.9(2) . . ?
C01C C01K C026 123.3(2) . . ?
N00B C01L C01E 123.2(2) . . ?
N00B C01L C01Y 118.69(19) . . ?
C01E C01L C01Y 118.1(2) . . ?
C00Z C01O C021 118.7(2) . . ?
C00Z C01O C024 122.3(2) . . ?
C021 C01O C024 118.9(2) . . ?
C021 C01T H01T 120.0 . . ?
C023 C01T H01T 120.0 . . ?
C023 C01T C021 120.0(2) . . ?
N00G C01W C00W 107.16(17) . . ?
N00G C01W C01B 107.65(18) . . ?
N00G C01W H01W 111.0 . . ?
C00W C01W H01W 111.0 . . ?
C01B C01W C00W 108.74(18) . . ?
C01B C01W H01W 111.0 . . ?
C01B C01X H01X 120.8 . . ?
C01Z C01X C01B 118.4(2) . . ?
C01Z C01X H01X 120.8 . . ?
N00G C01Y C01L 112.97(17) . . ?
N00G C01Y H01A 109.0 . . ?
N00G C01Y H01B 109.0 . . ?
C01L C01Y H01A 109.0 . . ?
C01L C01Y H01B 109.0 . . ?
H01A C01Y H01B 107.8 . . ?
C01X C01Z H01Z 120.3 . . ?
C015 C01Z C01X 119.5(2) . . ?
C015 C01Z H01Z 120.3 . . ?
C00O C014 H014 119.6 . . ?
C00O C014 C022 120.8(2) . . ?
C022 C014 H014 119.6 . . ?
C00X C015 H015 120.6 . . ?
C01Z C015 C00X 118.7(2) . . ?
C01Z C015 H015 120.6 . . ?
C01G C018 H018 120.8 . . ?
C01I C018 C01G 118.3(2) . . ?
C01I C018 H018 120.8 . . ?
C023 C020 H020 119.9 . . ?
C024 C020 H020 119.9 . . ?
C024 C020 C023 120.3(2) . . ?
N00I C021 C01O 121.1(2) . . ?
N00I C021 C01T 119.5(2) . . ?
C01T C021 C01O 119.4(2) . . ?
C014 C022 H022 120.1 . . ?
C026 C022 C014 119.8(2) . . ?
C026 C022 H022 120.1 . . ?
C01T C023 C020 120.8(3) . . ?
C01T C023 H023 119.6 . . ?
C020 C023 H023 119.6 . . ?
C01O C024 H024 119.8 . . ?
C020 C024 C01O 120.5(2) . . ?
C020 C024 H024 119.8 . . ?
C01K C026 H026 119.4 . . ?
C022 C026 C01K 121.1(2) . . ?
C022 C026 H026 119.4 . . ?
N00A Fe02 Cl04 113.57(5) . . ?
N00C Fe02 Cl04 96.12(5) . . ?
N00C Fe02 N00A 150.27(7) . . ?
N00F Fe02 Cl04 109.88(5) . . ?
N00F Fe02 N00A 85.76(7) . . ?
N00F Fe02 N00C 85.64(7) . . ?
N00H Fe02 Cl04 95.15(5) . . ?
N00H Fe02 N00A 93.47(6) . . ?
N00H Fe02 N00C 81.77(7) . . ?
N00H Fe02 N00F 153.03(7) . . ?
N00H Fe02 N00M 75.53(7) . . ?
N00M Fe02 Cl04 166.66(5) . . ?
N00M Fe02 N00A 77.02(7) . . ?
N00M Fe02 N00C 73.36(7) . . ?
N00M Fe02 N00F 78.05(6) . . ?
C00K N00A Fe02 128.84(14) . . ?
C013 N00A Fe02 112.51(15) . . ?
C013 N00A C00K 117.91(19) . . ?
C00V N00C Fe02 111.55(15) . . ?
C01N N00C Fe02 130.24(15) . . ?
C01N N00C C00V 118.2(2) . . ?
C00U N00F Fe02 112.74(13) . . ?
C00U N00F C01H 117.80(19) . . ?
C01H N00F Fe02 128.19(15) . . ?
C00N N00H Fe02 129.10(15) . . ?
C00N N00H C011 118.27(18) . . ?
C011 N00H Fe02 112.63(14) . . ?
C01J N00M Fe02 110.28(12) . . ?
C01J N00M C01P 112.09(18) . . ?
C01P N00M Fe02 100.50(12) . . ?
C029 N00M Fe02 109.47(14) . . ?
C029 N00M C01J 111.75(18) . . ?
C029 N00M C01P 112.18(17) . . ?
C00K C00D H00D 119.6 . . ?
C010 C00D H00D 119.6 . . ?
C010 C00D C00K 120.8(2) . . ?
N00A C00K C00D 119.6(2) . . ?
N00A C00K C01R 121.8(2) . . ?
C00D C00K C01R 118.6(2) . . ?
N00H C00N H00N 118.8 . . ?
N00H C00N C00S 122.4(2) . . ?
C00S C00N H00N 118.8 . . ?
C00U C00Q H00Q 120.3 . . ?
C00Y C00Q H00Q 120.3 . . ?
C00Y C00Q C00U 119.4(2) . . ?
C00N C00S H00S 120.6 . . ?
C01A C00S C00N 118.8(2) . . ?
C01A C00S H00S 120.6 . . ?
N00F C00U C00Q 123.58(19) . . ?
N00F C00U C01J 120.0(2) . . ?
C00Q C00U C01J 116.4(2) . . ?
N00C C00V C01P 113.80(19) . . ?
N00C C00V C016 122.3(2) . . ?
C016 C00V C01P 123.9(2) . . ?
C00Q C00Y H00Y 120.3 . . ?
C00Q C00Y C01U 119.3(2) . . ?
C01U C00Y H00Y 120.3 . . ?
C00S C01A H01D 120.3 . . ?
C00S C01A C019 119.4(2) . . ?
C019 C01A H01D 120.3 . . ?
C01N C01D H01H 120.7 . . ?
C012 C01D H01H 120.7 . . ?
C012 C01D C01N 118.6(2) . . ?
N00F C01H C01S 119.7(2) . . ?
N00F C01H C01U 121.1(2) . . ?
C01S C01H C01U 119.2(2) . . ?
N00M C01J C00U 114.91(18) . . ?
N00M C01J H01J 108.5 . . ?
N00M C01J H01K 108.5 . . ?
C00U C01J H01J 108.5 . . ?
C00U C01J H01K 108.5 . . ?
H01J C01J H01K 107.5 . . ?
C01S C01M H01M 119.7 . . ?
C01S C01M C028 120.6(2) . . ?
C028 C01M H01M 119.7 . . ?
N00C C01N C01D 122.7(2) . . ?
N00C C01N H01N 118.7 . . ?
C01D C01N H01N 118.7 . . ?
N00M C01P C00V 107.28(17) . . ?
N00M C01P H01P 110.8 . . ?
N00M C01P C011 108.42(18) . . ?
C00V C01P H01P 110.8 . . ?
C00V C01P C011 108.48(18) . . ?
C011 C01P H01P 110.8 . . ?
C010 C01Q H01Q 120.2 . . ?
C025 C01Q H01Q 120.2 . . ?
C025 C01Q C010 119.6(2) . . ?
C01V C01R C00K 117.9(2) . . ?
C01V C01R C025 123.0(2) . . ?
C025 C01R C00K 119.0(2) . . ?
C01H C01S H01S 119.8 . . ?
C01M C01S C01H 120.3(2) . . ?
C01M C01S H01S 119.8 . . ?
C00Y C01U C01H 118.7(2) . . ?
C00Y C01U C027 122.3(2) . . ?
C01H C01U C027 119.0(2) . . ?
C01R C01V H01V 120.2 . . ?
C017 C01V C01R 119.7(2) . . ?
C017 C01V H01V 120.2 . . ?
C00D C010 C01Q 120.7(2) . . ?
C00D C010 H010 119.7 . . ?
C01Q C010 H010 119.7 . . ?
N00H C011 C01P 114.19(18) . . ?
N00H C011 C019 122.9(2) . . ?
C019 C011 C01P 122.9(2) . . ?
C01D C012 H012 120.3 . . ?
C01D C012 C016 119.3(2) . . ?
C016 C012 H012 120.3 . . ?
N00A C013 C017 122.9(2) . . ?
N00A C013 C029 118.1(2) . . ?
C017 C013 C029 118.9(2) . . ?
C00V C016 C012 118.9(2) . . ?
C00V C016 H016 120.6 . . ?
C012 C016 H016 120.6 . . ?
C01V C017 C013 119.8(2) . . ?
C01V C017 H017 120.1 . . ?
C013 C017 H017 120.1 . . ?
C01A C019 H019 120.9 . . ?
C011 C019 C01A 118.2(2) . . ?
C011 C019 H019 120.9 . . ?
C01Q C025 C01R 121.4(2) . . ?
C01Q C025 H025 119.3 . . ?
C01R C025 H025 119.3 . . ?
C01U C027 H027 119.9 . . ?
C028 C027 C01U 120.1(2) . . ?
C028 C027 H027 119.9 . . ?
C01M C028 H028 119.6 . . ?
C027 C028 C01M 120.8(2) . . ?
C027 C028 H028 119.6 . . ?
N00M C029 C013 112.59(18) . . ?
N00M C029 H02A 109.1 . . ?
N00M C029 H02B 109.1 . . ?
C013 C029 H02A 109.1 . . ?
C013 C029 H02B 109.1 . . ?
H02A C029 H02B 107.8 . . ?
Cl07 Fe03 Cl06 107.38(2) . . ?
Cl07 Fe03 Cl08 104.75(3) . . ?
Cl08 Fe03 Cl06 107.71(3) . . ?
Cl09 Fe03 Cl06 108.57(3) . . ?
Cl09 Fe03 Cl07 119.03(3) . . ?
Cl09 Fe03 Cl08 108.89(3) . . ?
H02C C02A H02D 109.5 . . ?
H02C C02A H02E 109.5 . . ?
H02D C02A H02E 109.5 . . ?
C02B C02A H02C 109.5 . . ?
C02B C02A H02D 109.5 . . ?
C02B C02A H02E 109.5 . . ?
N02C C02B C02A 178.7(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
Fe01 N00B C00J C00O -16.6(3) . . . . ?
Fe01 N00B C00J C01K 164.32(16) . . . . ?
Fe01 N00B C01L C01E -167.12(18) . . . . ?
Fe01 N00B C01L C01Y 16.1(2) . . . . ?
Fe01 N00E C00X C015 176.39(16) . . . . ?
Fe01 N00E C01B C01W 2.7(2) . . . . ?
Fe01 N00E C01B C01X -177.04(17) . . . . ?
Fe01 N00G C00T C00R -18.5(2) . . . . ?
Fe01 N00G C01W C00W -59.40(18) . . . . ?
Fe01 N00G C01W C01B 57.42(17) . . . . ?
Fe01 N00G C01Y C01L 30.9(2) . . . . ?
Fe01 N00I C00R C00P -166.49(18) . . . . ?
Fe01 N00I C00R C00T 12.3(3) . . . . ?
Fe01 N00I C021 C01O 161.94(16) . . . . ?
Fe01 N00I C021 C01T -19.3(3) . . . . ?
Fe01 N00L C00W C01F -176.46(19) . . . . ?
Fe01 N00L C00W C01W 2.1(2) . . . . ?
Fe01 N00L C01I C018 176.54(18) . . . . ?
Cl05 Fe01 N00B C00J 24.10(19) . . . . ?
Cl05 Fe01 N00B C01L -168.07(13) . . . . ?
Cl05 Fe01 N00E C00X 39.94(18) . . . . ?
Cl05 Fe01 N00E C01B -143.07(14) . . . . ?
Cl05 Fe01 N00G C00T -108.8(2) . . . . ?
Cl05 Fe01 N00G C01W 9.4(3) . . . . ?
Cl05 Fe01 N00G C01Y 127.86(17) . . . . ?
Cl05 Fe01 N00I C00R 148.35(14) . . . . ?
Cl05 Fe01 N00I C021 -20.07(19) . . . . ?
Cl05 Fe01 N00L C00W 142.07(15) . . . . ?
Cl05 Fe01 N00L C01I -35.0(2) . . . . ?
N00B Fe01 N00E C00X -75.45(18) . . . . ?
N00B Fe01 N00E C01B 101.54(15) . . . . ?
N00B Fe01 N00G C00T 105.65(15) . . . . ?
N00B Fe01 N00G C01W -136.10(13) . . . . ?
N00B Fe01 N00G C01Y -17.67(13) . . . . ?
N00B Fe01 N00I C00R -96.39(16) . . . . ?
N00B Fe01 N00I C021 95.20(18) . . . . ?
N00B Fe01 N00L C00W -31.7(2) . . . . ?
N00B Fe01 N00L C01I 151.21(18) . . . . ?
N00B C00J C00O C014 179.2(2) . . . . ?
N00B C00J C01K C01C 1.9(3) . . . . ?
N00B C00J C01K C026 -179.1(2) . . . . ?
N00B C01L C01Y N00G -33.1(3) . . . . ?
N00E Fe01 N00B C00J 118.87(18) . . . . ?
N00E Fe01 N00B C01L -73.31(15) . . . . ?
N00E Fe01 N00G C00T -160.80(16) . . . . ?
N00E Fe01 N00G C01W -42.55(13) . . . . ?
N00E Fe01 N00G C01Y 75.88(13) . . . . ?
N00E Fe01 N00I C00R -15.5(2) . . . . ?
N00E Fe01 N00I C021 176.13(16) . . . . ?
N00E Fe01 N00L C00W 48.17(15) . . . . ?
N00E Fe01 N00L C01I -128.9(2) . . . . ?
N00E C00X C015 C01Z 0.1(3) . . . . ?
N00E C01B C01W N00G -42.8(2) . . . . ?
N00E C01B C01W C00W 73.0(2) . . . . ?
N00E C01B C01X C01Z 0.3(3) . . . . ?
N00G Fe01 N00B C00J -166.39(18) . . . . ?
N00G Fe01 N00B C01L 1.44(14) . . . . ?
N00G Fe01 N00E C00X -153.34(19) . . . . ?
N00G Fe01 N00E C01B 23.65(14) . . . . ?
N00G Fe01 N00I C00R -17.05(15) . . . . ?
N00G Fe01 N00I C021 174.54(19) . . . . ?
N00G Fe01 N00L C00W -28.02(15) . . . . ?
N00G Fe01 N00L C01I 154.9(2) . . . . ?
N00I Fe01 N00B C00J -89.16(18) . . . . ?
N00I Fe01 N00B C01L 78.67(15) . . . . ?
N00I Fe01 N00E C00X -154.95(17) . . . . ?
N00I Fe01 N00E C01B 22.0(2) . . . . ?
N00I Fe01 N00G C00T 18.42(14) . . . . ?
N00I Fe01 N00G C01W 136.66(14) . . . . ?
N00I Fe01 N00G C01Y -104.91(14) . . . . ?
N00I Fe01 N00L C00W -104.73(15) . . . . ?
N00I Fe01 N00L C01I 78.2(2) . . . . ?
N00I C00R C00T N00G 4.6(3) . . . . ?
N00L Fe01 N00B C00J -162.78(16) . . . . ?
N00L Fe01 N00B C01L 5.0(2) . . . . ?
N00L Fe01 N00E C00X 132.05(18) . . . . ?
N00L Fe01 N00E C01B -50.96(15) . . . . ?
N00L Fe01 N00G C00T -72.58(15) . . . . ?
N00L Fe01 N00G C01W 45.66(13) . . . . ?
N00L Fe01 N00G C01Y 164.09(14) . . . . ?
N00L Fe01 N00I C00R 56.84(16) . . . . ?
N00L Fe01 N00I C021 -111.58(18) . . . . ?
N00L C00W C01F C01G -0.9(4) . . . . ?
N00L C00W C01W N00G 40.3(3) . . . . ?
N00L C00W C01W C01B -75.8(2) . . . . ?
N00L C01I C018 C01G -0.3(4) . . . . ?
C00J N00B C01L C01E 2.0(3) . . . . ?
C00J N00B C01L C01Y -174.73(19) . . . . ?
C00J C00O C014 C022 0.5(4) . . . . ?
C00J C01K C026 C022 -0.6(4) . . . . ?
C00O C00J C01K C01C -177.2(2) . . . . ?
C00O C00J C01K C026 1.7(3) . . . . ?
C00O C014 C022 C026 0.8(4) . . . . ?
C00P C00R C00T N00G -176.6(2) . . . . ?
C00P C00Z C01O C021 1.2(4) . . . . ?
C00P C00Z C01O C024 -176.9(3) . . . . ?
C00R N00I C021 C01O -6.2(3) . . . . ?
C00R N00I C021 C01T 172.6(2) . . . . ?
C00R C00P C00Z C01O -4.3(4) . . . . ?
C00T N00G C01W C00W 58.0(2) . . . . ?
C00T N00G C01W C01B 174.84(17) . . . . ?
C00T N00G C01Y C01L -91.8(2) . . . . ?
C00W N00L C01I C018 -0.4(3) . . . . ?
C00W C01F C01G C018 0.2(4) . . . . ?
C00X N00E C01B C01W 179.97(19) . . . . ?
C00X N00E C01B C01X 0.3(3) . . . . ?
C00Z C00P C00R N00I 2.3(4) . . . . ?
C00Z C00P C00R C00T -176.5(2) . . . . ?
C00Z C01O C021 N00I 4.2(3) . . . . ?
C00Z C01O C021 C01T -174.6(2) . . . . ?
C00Z C01O C024 C020 174.2(3) . . . . ?
C01B N00E C00X C015 -0.4(3) . . . . ?
C01B C01X C01Z C015 -0.6(4) . . . . ?
C01C C01E C01L N00B -0.1(4) . . . . ?
C01C C01E C01L C01Y 176.7(2) . . . . ?
C01C C01K C026 C022 178.3(2) . . . . ?
C01E C01C C01K C00J 0.1(3) . . . . ?
C01E C01C C01K C026 -178.8(2) . . . . ?
C01E C01L C01Y N00G 150.0(2) . . . . ?
C01F C00W C01W N00G -141.1(2) . . . . ?
C01F C00W C01W C01B 102.8(3) . . . . ?
C01F C01G C018 C01I 0.4(4) . . . . ?
C01I N00L C00W C01F 1.0(3) . . . . ?
C01I N00L C00W C01W 179.6(2) . . . . ?
C01K C00J C00O C014 -1.7(3) . . . . ?
C01K C01C C01E C01L -1.0(4) . . . . ?
C01L N00B C00J C00O 176.1(2) . . . . ?
C01L N00B C00J C01K -3.0(3) . . . . ?
C01W N00G C00T C00R -128.8(2) . . . . ?
C01W N00G C01Y C01L 140.26(19) . . . . ?
C01W C00W C01F C01G -179.3(2) . . . . ?
C01W C01B C01X C01Z -179.4(2) . . . . ?
C01X C01B C01W N00G 136.9(2) . . . . ?
C01X C01B C01W C00W -107.3(2) . . . . ?
C01X C01Z C015 C00X 0.5(4) . . . . ?
C01Y N00G C00T C00R 102.6(2) . . . . ?
C01Y N00G C01W C00W -174.06(18) . . . . ?
C01Y N00G C01W C01B -57.2(2) . . . . ?
C014 C022 C026 C01K -0.7(4) . . . . ?
C021 N00I C00R C00P 3.0(3) . . . . ?
C021 N00I C00R C00T -178.3(2) . . . . ?
C021 C01O C024 C020 -3.9(4) . . . . ?
C021 C01T C023 C020 -1.9(4) . . . . ?
C023 C01T C021 N00I -179.6(2) . . . . ?
C023 C01T C021 C01O -0.8(4) . . . . ?
C023 C020 C024 C01O 1.3(4) . . . . ?
C024 C01O C021 N00I -177.6(2) . . . . ?
C024 C01O C021 C01T 3.6(3) . . . . ?
C024 C020 C023 C01T 1.6(4) . . . . ?
Fe02 N00A C00K C00D -14.8(3) . . . . ?
Fe02 N00A C00K C01R 166.71(16) . . . . ?
Fe02 N00A C013 C017 -168.70(18) . . . . ?
Fe02 N00A C013 C029 16.0(2) . . . . ?
Fe02 N00C C00V C01P -1.9(2) . . . . ?
Fe02 N00C C00V C016 178.50(18) . . . . ?
Fe02 N00C C01N C01D -178.52(17) . . . . ?
Fe02 N00F C00U C00Q -163.91(18) . . . . ?
Fe02 N00F C00U C01J 17.6(3) . . . . ?
Fe02 N00F C01H C01S -19.7(3) . . . . ?
Fe02 N00F C01H C01U 162.54(16) . . . . ?
Fe02 N00H C00N C00S 178.91(16) . . . . ?
Fe02 N00H C011 C01P 3.8(2) . . . . ?
Fe02 N00H C011 C019 -178.45(18) . . . . ?
Fe02 N00M C01J C00U -11.6(2) . . . . ?
Fe02 N00M C01P C00V -60.80(17) . . . . ?
Fe02 N00M C01P C011 56.17(17) . . . . ?
Fe02 N00M C029 C013 34.1(2) . . . . ?
Cl04 Fe02 N00A C00K 21.37(19) . . . . ?
Cl04 Fe02 N00A C013 -168.84(13) . . . . ?
Cl04 Fe02 N00C C00V 146.56(14) . . . . ?
Cl04 Fe02 N00C C01N -35.23(19) . . . . ?
Cl04 Fe02 N00F C00U 150.87(14) . . . . ?
Cl04 Fe02 N00F C01H -15.85(19) . . . . ?
Cl04 Fe02 N00H C00N 32.14(18) . . . . ?
Cl04 Fe02 N00H C011 -148.38(14) . . . . ?
Cl04 Fe02 N00M C01J -112.8(2) . . . . ?
Cl04 Fe02 N00M C01P 5.7(3) . . . . ?
Cl04 Fe02 N00M C029 123.9(2) . . . . ?
N00A Fe02 N00C C00V -30.3(2) . . . . ?
N00A Fe02 N00C C01N 147.91(18) . . . . ?
N00A Fe02 N00F C00U -95.59(15) . . . . ?
N00A Fe02 N00F C01H 97.70(19) . . . . ?
N00A Fe02 N00H C00N -81.92(19) . . . . ?
N00A Fe02 N00H C011 97.57(15) . . . . ?
N00A Fe02 N00M C01J 103.50(15) . . . . ?
N00A Fe02 N00M C01P -138.06(14) . . . . ?
N00A Fe02 N00M C029 -19.85(13) . . . . ?
N00A C00K C01R C01V 1.2(3) . . . . ?
N00A C00K C01R C025 179.0(2) . . . . ?
N00A C013 C017 C01V -0.5(4) . . . . ?
N00A C013 C029 N00M -34.8(3) . . . . ?
N00C Fe02 N00A C00K -162.03(16) . . . . ?
N00C Fe02 N00A C013 7.8(2) . . . . ?
N00C Fe02 N00F C00U 55.92(15) . . . . ?
N00C Fe02 N00F C01H -110.80(19) . . . . ?
N00C Fe02 N00H C00N 127.60(19) . . . . ?
N00C Fe02 N00H C011 -52.92(15) . . . . ?
N00C Fe02 N00M C01J -73.83(15) . . . . ?
N00C Fe02 N00M C01P 44.61(13) . . . . ?
N00C Fe02 N00M C029 162.82(15) . . . . ?
N00C C00V C01P N00M 43.3(2) . . . . ?
N00C C00V C01P C011 -73.6(2) . . . . ?
N00C C00V C016 C012 0.2(4) . . . . ?
N00F Fe02 N00A C00K -88.49(18) . . . . ?
N00F Fe02 N00A C013 81.30(15) . . . . ?
N00F Fe02 N00C C00V -103.88(15) . . . . ?
N00F Fe02 N00C C01N 74.34(19) . . . . ?
N00F Fe02 N00H C00N -169.38(17) . . . . ?
N00F Fe02 N00H C011 10.1(2) . . . . ?
N00F Fe02 N00M C01J 15.15(15) . . . . ?
N00F Fe02 N00M C01P 133.58(14) . . . . ?
N00F Fe02 N00M C029 -108.20(14) . . . . ?
N00F C00U C01J N00M -4.0(3) . . . . ?
N00F C01H C01S C01M -177.6(2) . . . . ?
N00F C01H C01U C00Y 0.0(3) . . . . ?
N00F C01H C01U C027 178.4(2) . . . . ?
N00H Fe02 N00A C00K 118.53(18) . . . . ?
N00H Fe02 N00A C013 -71.68(15) . . . . ?
N00H Fe02 N00C C00V 52.22(14) . . . . ?
N00H Fe02 N00C C01N -129.6(2) . . . . ?
N00H Fe02 N00F C00U -6.3(2) . . . . ?
N00H Fe02 N00F C01H -172.99(16) . . . . ?
N00H Fe02 N00M C01J -159.40(16) . . . . ?
N00H Fe02 N00M C01P -40.96(13) . . . . ?
N00H Fe02 N00M C029 77.25(14) . . . . ?
N00H C00N C00S C01A -0.2(3) . . . . ?
N00H C011 C019 C01A -0.8(3) . . . . ?
N00M Fe02 N00A C00K -167.19(19) . . . . ?
N00M Fe02 N00A C013 2.60(14) . . . . ?
N00M Fe02 N00C C00V -25.05(14) . . . . ?
N00M Fe02 N00C C01N 153.2(2) . . . . ?
N00M Fe02 N00F C00U -17.98(15) . . . . ?
N00M Fe02 N00F C01H 175.31(19) . . . . ?
N00M Fe02 N00H C00N -157.6(2) . . . . ?
N00M Fe02 N00H C011 21.93(14) . . . . ?
N00M C01P C011 N00H -42.5(2) . . . . ?
N00M C01P C011 C019 139.8(2) . . . . ?
C00D C00K C01R C01V -177.3(2) . . . . ?
C00D C00K C01R C025 0.5(3) . . . . ?
C00K N00A C013 C017 2.3(3) . . . . ?
C00K N00A C013 C029 -172.98(19) . . . . ?
C00K C00D C010 C01Q -0.3(4) . . . . ?
C00K C01R C01V C017 0.7(3) . . . . ?
C00K C01R C025 C01Q -0.6(4) . . . . ?
C00N N00H C011 C01P -176.64(19) . . . . ?
C00N N00H C011 C019 1.1(3) . . . . ?
C00N C00S C01A C019 0.5(3) . . . . ?
C00Q C00U C01J N00M 177.4(2) . . . . ?
C00Q C00Y C01U C01H 3.1(4) . . . . ?
C00Q C00Y C01U C027 -175.3(2) . . . . ?
C00S C01A C019 C011 0.0(3) . . . . ?
C00U N00F C01H C01S 174.2(2) . . . . ?
C00U N00F C01H C01U -3.6(3) . . . . ?
C00U C00Q C00Y C01U -2.5(4) . . . . ?
C00V N00C C01N C01D -0.4(3) . . . . ?
C00V C01P C011 N00H 73.7(2) . . . . ?
C00V C01P C011 C019 -104.0(2) . . . . ?
C00Y C00Q C00U N00F -1.3(4) . . . . ?
C00Y C00Q C00U C01J 177.3(2) . . . . ?
C00Y C01U C027 C028 177.5(3) . . . . ?
C01D C012 C016 C00V 0.0(4) . . . . ?
C01H N00F C00U C00Q 4.3(3) . . . . ?
C01H N00F C00U C01J -174.2(2) . . . . ?
C01H C01U C027 C028 -0.9(4) . . . . ?
C01J N00M C01P C00V 56.3(2) . . . . ?
C01J N00M C01P C011 173.28(17) . . . . ?
C01J N00M C029 C013 -88.4(2) . . . . ?
C01N N00C C00V C01P 179.64(19) . . . . ?
C01N N00C C00V C016 0.0(3) . . . . ?
C01N C01D C012 C016 -0.3(4) . . . . ?
C01P N00M C01J C00U -122.6(2) . . . . ?
C01P N00M C029 C013 144.77(19) . . . . ?
C01P C00V C016 C012 -179.4(2) . . . . ?
C01P C011 C019 C01A 176.7(2) . . . . ?
C01R C01V C017 C013 -1.0(4) . . . . ?
C01S C01H C01U C00Y -177.8(2) . . . . ?
C01S C01H C01U C027 0.6(3) . . . . ?
C01S C01M C028 C027 0.6(4) . . . . ?
C01U C01H C01S C01M 0.2(4) . . . . ?
C01U C027 C028 C01M 0.3(4) . . . . ?
C01V C01R C025 C01Q 177.2(2) . . . . ?
C010 C00D C00K N00A -178.6(2) . . . . ?
C010 C00D C00K C01R -0.1(3) . . . . ?
C010 C01Q C025 C01R 0.2(4) . . . . ?
C011 N00H C00N C00S -0.6(3) . . . . ?
C012 C01D C01N N00C 0.5(4) . . . . ?
C013 N00A C00K C00D 175.8(2) . . . . ?
C013 N00A C00K C01R -2.6(3) . . . . ?
C016 C00V C01P N00M -137.1(2) . . . . ?
C016 C00V C01P C011 106.0(2) . . . . ?
C017 C013 C029 N00M 149.8(2) . . . . ?
C025 C01Q C010 C00D 0.3(4) . . . . ?
C025 C01R C01V C017 -177.1(2) . . . . ?
C028 C01M C01S C01H -0.9(4) . . . . ?
C029 N00M C01J C00U 110.5(2) . . . . ?
C029 N00M C01P C00V -177.01(18) . . . . ?
C029 N00M C01P C011 -60.0(2) . . . . ?
C029 C013 C017 C01V 174.7(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.286
_oxdiff_exptl_absorpt_empirical_full_min 0.830
####################################################################### 
# 
# 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_dm-sr6-39-2_mo
_database_code_depnum_ccdc_archive 'CCDC 1516421'
_audit_update_record             
;
2016-11-10 deposited with the CCDC.
2018-08-15 downloaded from the CCDC.
;
_audit_creation_date             2016-11-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        '[Fe(N2QuPy)(Br)](ClO4)'
_chemical_formula_moiety         'C31 H25 Br Fe N5, Cl O4, 2(C H Cl3)'
_chemical_formula_sum            'C33 H27 Br Cl7 Fe N5 O4'
_chemical_formula_weight         941.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         C31H25Br1Cl1Fe1N5O4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   9.9553(3)
_cell_length_b                   13.1814(4)
_cell_length_c                   16.2767(6)
_cell_angle_alpha                92.662(3)
_cell_angle_beta                 96.422(3)
_cell_angle_gamma                105.743(3)
_cell_volume                     2036.29(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9085
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.9610
_cell_measurement_theta_min      2.0180
_exptl_absorpt_coefficient_mu    1.852
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.7b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.195
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.054
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_av_unetI/netI     0.0703
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19516
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.61
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50    8.00    --  -20.00   0.00  36.00  360
  2  ω    -80.00  19.00   0.50    8.00    --  -20.00 -72.00-144.00  198
  3  ω    -69.00  19.00   0.50    8.00    --  -20.00 -72.00   0.00  176
  4  ω    -32.00   8.00   0.50    8.00    --  -20.00  72.00 108.00   80
  5  ω    -65.50 -16.00   0.50    8.00    --  -20.00 -72.00-180.00   99
  6  ω    -53.00 -23.00   0.50    8.00    --  -20.00 -15.00-108.00   60
  7  ω    -71.00 -54.00   0.50    8.00    --  -20.00  14.00 -36.00   34
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0511239000
_diffrn_orient_matrix_UB_12      0.0011136000
_diffrn_orient_matrix_UB_13      -0.0272549000
_diffrn_orient_matrix_UB_21      0.0304646000
_diffrn_orient_matrix_UB_22      0.0546995000
_diffrn_orient_matrix_UB_23      0.0115306000
_diffrn_orient_matrix_UB_31      0.0450705000
_diffrn_orient_matrix_UB_32      -0.0123568000
_diffrn_orient_matrix_UB_33      0.0325539000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5330
_reflns_number_total             7169
_reflns_odcompleteness_completeness 89.02
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.13
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_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         4.300
_refine_diff_density_min         -1.513
_refine_diff_density_rms         0.200
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         7169
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1130
_refine_ls_R_factor_gt           0.0906
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1805P)²+5.6725P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2574
_refine_ls_wR_factor_ref         0.2838
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00S(H00S), C01B(H01J), C5(H5)
2.b Secondary CH2 refined with riding coordinates:
 C017(H01A,H01B), C018(H01C,H01D)
2.c Aromatic/amide H refined with riding coordinates:
 C00M(H00M), C00R(H00R), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W),
 C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C012(H012), C013(H013),
 C014(H014), C015(H015), C016(H016), C01A(H01E), C01C(H01F), C01D(H01G),
 C01G(H01H), C01H(H01I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Br01 Br 0.06566(8) 0.75506(6) 0.38748(5) 0.0382(3) Uani 1 d . . .
Fe02 Fe 0.24504(10) 0.73205(8) 0.30064(6) 0.0241(3) Uani 1 d . . .
Cl03 Cl 0.59868(18) 0.80947(16) -0.01673(11) 0.0360(5) Uani 1 d . . .
Cl04 Cl 1.0622(2) 1.04113(19) 0.13133(17) 0.0566(6) Uani 1 d . . .
Cl05 Cl 0.8019(3) 1.0760(2) 0.16868(17) 0.0622(7) Uani 1 d . . .
Cl06 Cl 0.9192(3) 0.9256(3) 0.25481(19) 0.0851(10) Uani 1 d . . .
N009 N 0.2178(6) 0.5615(5) 0.2616(3) 0.0243(12) Uani 1 d . . .
O00B O 0.4614(6) 0.8200(5) -0.0408(4) 0.0505(16) Uani 1 d . . .
N00E N 0.4465(6) 0.7154(5) 0.3749(4) 0.0269(13) Uani 1 d . . .
N00F N 0.3943(6) 0.7426(5) 0.2063(4) 0.0291(13) Uani 1 d . . .
N00G N 0.1245(6) 0.7460(5) 0.1796(4) 0.0306(13) Uani 1 d . . .
N00H N 0.3395(7) 0.9032(5) 0.2953(4) 0.0366(15) Uani 1 d . . .
C00I C 0.1480(6) 0.4736(5) 0.2974(4) 0.0225(14) Uani 1 d . . .
O00J O 0.6178(8) 0.7844(8) 0.0660(5) 0.081(3) Uani 1 d . . .
C00K C 0.4609(7) 0.6816(6) 0.4540(4) 0.0255(14) Uani 1 d . . .
C00L C 0.5855(8) 0.6545(6) 0.4861(5) 0.0305(16) Uani 1 d . . .
C00M C 0.0811(7) 0.4842(6) 0.3676(4) 0.0290(15) Uani 1 d . . .
H00M H 0.0835 0.5516 0.3886 0.035 Uiso 1 calc . . R
C00N C 0.1426(8) 0.3682(6) 0.2671(5) 0.0330(17) Uani 1 d . . .
C00O C 0.2808(7) 0.5459(6) 0.1961(4) 0.0279(15) Uani 1 d . . .
C00P C 0.5499(7) 0.7254(6) 0.3318(4) 0.0298(16) Uani 1 d . . .
C00Q C 0.2074(8) 0.7959(6) 0.1261(5) 0.0330(17) Uani 1 d . . .
C00R C 0.0132(7) 0.3996(6) 0.4058(5) 0.0322(16) Uani 1 d . . .
H00R H -0.0292 0.4096 0.4525 0.039 Uiso 1 calc . . R
C00S C 0.3611(7) 0.8320(6) 0.1605(5) 0.0311(16) Uani 1 d . . .
H00S H 0.4197 0.8496 0.1158 0.037 Uiso 1 calc . . R
C00T C 0.2815(8) 0.4463(6) 0.1630(4) 0.0322(16) Uani 1 d . . .
H00T H 0.3288 0.4406 0.1176 0.039 Uiso 1 calc . . R
C00U C 0.1600(8) 0.8177(6) 0.0483(5) 0.0359(17) Uani 1 d . . .
H00U H 0.2217 0.8540 0.0138 0.043 Uiso 1 calc . . R
C00V C 0.2132(8) 0.3580(7) 0.1969(5) 0.0382(18) Uani 1 d . . .
H00V H 0.2124 0.2915 0.1747 0.046 Uiso 1 calc . . R
C00W C 0.5948(8) 0.6192(6) 0.5661(5) 0.0358(18) Uani 1 d . . .
H00W H 0.6743 0.5993 0.5864 0.043 Uiso 1 calc . . R
C00X C 0.3852(7) 0.9261(6) 0.2217(4) 0.0291(15) Uani 1 d . . .
C00Y C 0.4402(8) 1.0298(7) 0.2033(5) 0.042(2) Uani 1 d . . .
H00Y H 0.4704 1.0443 0.1520 0.050 Uiso 1 calc . . R
C00Z C 0.0066(9) 0.2974(7) 0.3753(5) 0.043(2) Uani 1 d . . .
H00Z H -0.0416 0.2393 0.4009 0.051 Uiso 1 calc . . R
C010 C 0.3543(8) 0.6770(6) 0.5050(4) 0.0331(17) Uani 1 d . . .
H010 H 0.2743 0.6970 0.4859 0.040 Uiso 1 calc . . R
C011 C 0.0711(9) 0.2831(6) 0.3079(6) 0.043(2) Uani 1 d . . .
H011 H 0.0674 0.2148 0.2885 0.052 Uiso 1 calc . . R
C012 C -0.0134(8) 0.7129(6) 0.1546(5) 0.0384(18) Uani 1 d . . .
H012 H -0.0717 0.6773 0.1911 0.046 Uiso 1 calc . . R
C013 C -0.0739(9) 0.7282(7) 0.0786(6) 0.047(2) Uani 1 d . . .
H013 H -0.1707 0.7034 0.0635 0.056 Uiso 1 calc . . R
C014 C 0.6752(8) 0.6973(7) 0.3579(5) 0.0398(19) Uani 1 d . . .
H014 H 0.7442 0.7023 0.3230 0.048 Uiso 1 calc . . R
C015 C 0.6923(9) 0.6627(7) 0.4352(5) 0.044(2) Uani 1 d . . .
H015 H 0.7739 0.6448 0.4539 0.052 Uiso 1 calc . . R
C016 C 0.3695(8) 0.6427(8) 0.5833(5) 0.044(2) Uani 1 d . . .
H016 H 0.2985 0.6387 0.6166 0.052 Uiso 1 calc . . R
C017 C 0.3570(9) 0.6426(6) 0.1537(4) 0.0332(17) Uani 1 d . . .
H01A H 0.4424 0.6309 0.1367 0.040 Uiso 1 calc . . R
H01B H 0.2974 0.6492 0.1040 0.040 Uiso 1 calc . . R
C018 C 0.5393(7) 0.7715(7) 0.2481(5) 0.0363(18) Uani 1 d . . .
H01C H 0.5747 0.8479 0.2560 0.044 Uiso 1 calc . . R
H01D H 0.5980 0.7461 0.2130 0.044 Uiso 1 calc . . R
O019 O 0.7017(9) 0.9113(8) -0.0190(6) 0.096(3) Uani 1 d . . .
C01A C 0.4918(8) 0.6133(7) 0.6141(5) 0.041(2) Uani 1 d . . .
H01E H 0.5005 0.5901 0.6671 0.049 Uiso 1 calc . . R
C01B C 0.8983(9) 0.9833(7) 0.1614(6) 0.047(2) Uani 1 d . . .
H01J H 0.8463 0.9272 0.1188 0.057 Uiso 1 calc . . R
C01C C 0.0148(10) 0.7828(8) 0.0231(6) 0.052(2) Uani 1 d . . .
H01F H -0.0227 0.7954 -0.0291 0.063 Uiso 1 calc . . R
C01D C 0.3470(11) 0.9817(7) 0.3524(5) 0.049(2) Uani 1 d . . .
H01G H 0.3145 0.9658 0.4030 0.059 Uiso 1 calc . . R
O01F O 0.6299(12) 0.7407(10) -0.0741(7) 0.113(4) Uani 1 d . . .
C01G C 0.4497(11) 1.1121(7) 0.2631(6) 0.055(2) Uani 1 d . . .
H01H H 0.4873 1.1822 0.2525 0.067 Uiso 1 calc . . R
C01H C 0.4030(13) 1.0875(7) 0.3369(7) 0.064(3) Uani 1 d . . .
H01I H 0.4083 1.1412 0.3774 0.077 Uiso 1 calc . . R
Cl1 Cl -0.1162(4) 0.4333(3) 0.0759(3) 0.0974(11) Uani 1 d . . .
Cl2 Cl -0.3609(4) 0.4999(3) 0.0720(3) 0.1039(13) Uani 1 d . . .
Cl3 Cl -0.2407(7) 0.4220(11) 0.2205(3) 0.333(8) Uani 1 d . . .
C5 C -0.2772(11) 0.4117(9) 0.1201(7) 0.062(3) Uani 1 d . . .
H5 H -0.3347 0.3393 0.1026 0.075 Uiso 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
Br01 Fe02 2.4693(11) . ?
Fe02 N009 2.242(6) . ?
Fe02 N00E 2.292(6) . ?
Fe02 N00F 2.237(6) . ?
Fe02 N00G 2.231(6) . ?
Fe02 N00H 2.207(6) . ?
Cl03 O00B 1.425(6) . ?
Cl03 O00J 1.406(7) . ?
Cl03 O019 1.456(8) . ?
Cl03 O01F 1.389(9) . ?
Cl04 C01B 1.738(9) . ?
Cl05 C01B 1.754(10) . ?
Cl06 C01B 1.749(9) . ?
N009 C00I 1.373(9) . ?
N009 C00O 1.331(9) . ?
N00E C00K 1.386(9) . ?
N00E C00P 1.291(9) . ?
N00F C00S 1.514(9) . ?
N00F C017 1.472(10) . ?
N00F C018 1.466(9) . ?
N00G C00Q 1.338(10) . ?
N00G C012 1.332(10) . ?
N00H C00X 1.348(10) . ?
N00H C01D 1.339(11) . ?
C00I C00M 1.406(10) . ?
C00I C00N 1.437(10) . ?
C00K C00L 1.432(10) . ?
C00K C010 1.409(10) . ?
C00L C00W 1.405(10) . ?
C00L C015 1.404(12) . ?
C00M H00M 0.9300 . ?
C00M C00R 1.356(10) . ?
C00N C00V 1.425(11) . ?
C00N C011 1.395(11) . ?
C00O C00T 1.398(11) . ?
C00O C017 1.533(10) . ?
C00P C014 1.421(10) . ?
C00P C018 1.522(10) . ?
C00Q C00S 1.506(10) . ?
C00Q C00U 1.372(10) . ?
C00R H00R 0.9300 . ?
C00R C00Z 1.396(12) . ?
C00S H00S 0.9800 . ?
C00S C00X 1.502(11) . ?
C00T H00T 0.9300 . ?
C00T C00V 1.355(12) . ?
C00U H00U 0.9300 . ?
C00U C01C 1.399(12) . ?
C00V H00V 0.9300 . ?
C00W H00W 0.9300 . ?
C00W C01A 1.345(12) . ?
C00X C00Y 1.387(11) . ?
C00Y H00Y 0.9300 . ?
C00Y C01G 1.399(13) . ?
C00Z H00Z 0.9300 . ?
C00Z C011 1.362(12) . ?
C010 H010 0.9300 . ?
C010 C016 1.378(10) . ?
C011 H011 0.9300 . ?
C012 H012 0.9300 . ?
C012 C013 1.363(12) . ?
C013 H013 0.9300 . ?
C013 C01C 1.417(14) . ?
C014 H014 0.9300 . ?
C014 C015 1.367(11) . ?
C015 H015 0.9300 . ?
C016 H016 0.9300 . ?
C016 C01A 1.422(12) . ?
C017 H01A 0.9700 . ?
C017 H01B 0.9700 . ?
C018 H01C 0.9700 . ?
C018 H01D 0.9700 . ?
C01A H01E 0.9300 . ?
C01B H01J 0.9800 . ?
C01C H01F 0.9300 . ?
C01D H01G 0.9300 . ?
C01D C01H 1.401(13) . ?
C01G H01H 0.9300 . ?
C01G C01H 1.358(14) . ?
C01H H01I 0.9300 . ?
Cl1 C5 1.788(12) . ?
Cl2 C5 1.766(12) . ?
Cl3 C5 1.626(11) . ?
C5 H5 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N009 Fe02 Br01 112.19(15) . . ?
N009 Fe02 N00E 82.3(2) . . ?
N00E Fe02 Br01 113.85(15) . . ?
N00F Fe02 Br01 166.27(15) . . ?
N00F Fe02 N009 77.6(2) . . ?
N00F Fe02 N00E 76.2(2) . . ?
N00G Fe02 Br01 96.11(16) . . ?
N00G Fe02 N009 88.8(2) . . ?
N00G Fe02 N00E 149.9(2) . . ?
N00G Fe02 N00F 73.9(2) . . ?
N00H Fe02 Br01 94.36(17) . . ?
N00H Fe02 N009 153.0(2) . . ?
N00H Fe02 N00E 91.4(2) . . ?
N00H Fe02 N00F 75.5(2) . . ?
N00H Fe02 N00G 83.6(2) . . ?
O00B Cl03 O019 109.1(5) . . ?
O00J Cl03 O00B 112.4(4) . . ?
O00J Cl03 O019 104.5(5) . . ?
O01F Cl03 O00B 109.8(5) . . ?
O01F Cl03 O00J 114.4(6) . . ?
O01F Cl03 O019 106.1(7) . . ?
C00I N009 Fe02 128.4(4) . . ?
C00O N009 Fe02 114.4(5) . . ?
C00O N009 C00I 117.2(6) . . ?
C00K N00E Fe02 127.2(4) . . ?
C00P N00E Fe02 113.5(4) . . ?
C00P N00E C00K 118.5(6) . . ?
C00S N00F Fe02 98.7(4) . . ?
C017 N00F Fe02 109.8(4) . . ?
C017 N00F C00S 112.5(5) . . ?
C018 N00F Fe02 109.7(4) . . ?
C018 N00F C00S 112.3(6) . . ?
C018 N00F C017 113.0(6) . . ?
C00Q N00G Fe02 112.7(5) . . ?
C012 N00G Fe02 129.8(5) . . ?
C012 N00G C00Q 117.5(6) . . ?
C00X N00H Fe02 112.0(5) . . ?
C01D N00H Fe02 128.1(5) . . ?
C01D N00H C00X 119.7(7) . . ?
N009 C00I C00M 120.3(6) . . ?
N009 C00I C00N 122.5(6) . . ?
C00M C00I C00N 117.2(6) . . ?
N00E C00K C00L 120.9(6) . . ?
N00E C00K C010 120.0(6) . . ?
C010 C00K C00L 119.1(6) . . ?
C00W C00L C00K 119.0(7) . . ?
C015 C00L C00K 118.2(6) . . ?
C015 C00L C00W 122.8(7) . . ?
C00I C00M H00M 118.9 . . ?
C00R C00M C00I 122.2(7) . . ?
C00R C00M H00M 118.9 . . ?
C00V C00N C00I 117.0(7) . . ?
C011 C00N C00I 118.8(7) . . ?
C011 C00N C00V 124.2(8) . . ?
N009 C00O C00T 124.0(7) . . ?
N009 C00O C017 118.4(6) . . ?
C00T C00O C017 117.6(6) . . ?
N00E C00P C014 124.1(6) . . ?
N00E C00P C018 118.6(6) . . ?
C014 C00P C018 117.3(6) . . ?
N00G C00Q C00S 113.6(6) . . ?
N00G C00Q C00U 124.6(7) . . ?
C00U C00Q C00S 121.7(7) . . ?
C00M C00R H00R 119.9 . . ?
C00M C00R C00Z 120.2(7) . . ?
C00Z C00R H00R 119.9 . . ?
N00F C00S H00S 110.7 . . ?
C00Q C00S N00F 107.2(6) . . ?
C00Q C00S H00S 110.7 . . ?
C00X C00S N00F 108.5(6) . . ?
C00X C00S C00Q 108.8(6) . . ?
C00X C00S H00S 110.7 . . ?
C00O C00T H00T 120.0 . . ?
C00V C00T C00O 120.1(7) . . ?
C00V C00T H00T 120.0 . . ?
C00Q C00U H00U 121.4 . . ?
C00Q C00U C01C 117.2(8) . . ?
C01C C00U H00U 121.4 . . ?
C00N C00V H00V 120.4 . . ?
C00T C00V C00N 119.3(7) . . ?
C00T C00V H00V 120.4 . . ?
C00L C00W H00W 119.1 . . ?
C01A C00W C00L 121.7(7) . . ?
C01A C00W H00W 119.1 . . ?
N00H C00X C00S 114.7(6) . . ?
N00H C00X C00Y 121.4(7) . . ?
C00Y C00X C00S 123.7(7) . . ?
C00X C00Y H00Y 120.4 . . ?
C00X C00Y C01G 119.1(8) . . ?
C01G C00Y H00Y 120.4 . . ?
C00R C00Z H00Z 120.1 . . ?
C011 C00Z C00R 119.7(7) . . ?
C011 C00Z H00Z 120.1 . . ?
C00K C010 H010 120.3 . . ?
C016 C010 C00K 119.4(7) . . ?
C016 C010 H010 120.3 . . ?
C00N C011 H011 119.1 . . ?
C00Z C011 C00N 121.8(8) . . ?
C00Z C011 H011 119.1 . . ?
N00G C012 H012 118.1 . . ?
N00G C012 C013 123.7(8) . . ?
C013 C012 H012 118.1 . . ?
C012 C013 H013 120.9 . . ?
C012 C013 C01C 118.2(8) . . ?
C01C C013 H013 120.9 . . ?
C00P C014 H014 120.6 . . ?
C015 C014 C00P 118.7(7) . . ?
C015 C014 H014 120.6 . . ?
C00L C015 H015 120.3 . . ?
C014 C015 C00L 119.4(7) . . ?
C014 C015 H015 120.3 . . ?
C010 C016 H016 119.4 . . ?
C010 C016 C01A 121.3(8) . . ?
C01A C016 H016 119.4 . . ?
N00F C017 C00O 114.1(6) . . ?
N00F C017 H01A 108.7 . . ?
N00F C017 H01B 108.7 . . ?
C00O C017 H01A 108.7 . . ?
C00O C017 H01B 108.7 . . ?
H01A C017 H01B 107.6 . . ?
N00F C018 C00P 112.2(6) . . ?
N00F C018 H01C 109.2 . . ?
N00F C018 H01D 109.2 . . ?
C00P C018 H01C 109.2 . . ?
C00P C018 H01D 109.2 . . ?
H01C C018 H01D 107.9 . . ?
C00W C01A C016 119.4(7) . . ?
C00W C01A H01E 120.3 . . ?
C016 C01A H01E 120.3 . . ?
Cl04 C01B Cl05 110.9(5) . . ?
Cl04 C01B Cl06 109.8(5) . . ?
Cl04 C01B H01J 108.1 . . ?
Cl05 C01B H01J 108.1 . . ?
Cl06 C01B Cl05 111.8(6) . . ?
Cl06 C01B H01J 108.1 . . ?
C00U C01C C013 118.8(8) . . ?
C00U C01C H01F 120.6 . . ?
C013 C01C H01F 120.6 . . ?
N00H C01D H01G 119.6 . . ?
N00H C01D C01H 120.8(8) . . ?
C01H C01D H01G 119.6 . . ?
C00Y C01G H01H 120.7 . . ?
C01H C01G C00Y 118.6(8) . . ?
C01H C01G H01H 120.7 . . ?
C01D C01H H01I 119.9 . . ?
C01G C01H C01D 120.2(9) . . ?
C01G C01H H01I 119.9 . . ?
Cl1 C5 H5 108.2 . . ?
Cl2 C5 Cl1 104.0(6) . . ?
Cl2 C5 H5 108.2 . . ?
Cl3 C5 Cl1 108.5(6) . . ?
Cl3 C5 Cl2 119.3(9) . . ?
Cl3 C5 H5 108.2 . . ?

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
Br01 Fe02 N009 C00I -21.0(5) . . . . ?
Br01 Fe02 N009 C00O 160.4(4) . . . . ?
Br01 Fe02 N00E C00K 23.6(6) . . . . ?
Br01 Fe02 N00E C00P -166.4(5) . . . . ?
Br01 Fe02 N00F C00S 0.4(10) . . . . ?
Br01 Fe02 N00F C017 -117.4(7) . . . . ?
Br01 Fe02 N00F C018 117.9(7) . . . . ?
Br01 Fe02 N00G C00Q 144.0(5) . . . . ?
Br01 Fe02 N00G C012 -35.7(7) . . . . ?
Br01 Fe02 N00H C00X -145.2(5) . . . . ?
Br01 Fe02 N00H C01D 30.3(8) . . . . ?
Fe02 N009 C00I C00M 0.4(8) . . . . ?
Fe02 N009 C00I C00N -178.0(5) . . . . ?
Fe02 N009 C00O C00T 177.7(5) . . . . ?
Fe02 N009 C00O C017 -2.5(7) . . . . ?
Fe02 N00E C00K C00L 167.1(5) . . . . ?
Fe02 N00E C00K C010 -15.0(9) . . . . ?
Fe02 N00E C00P C014 -166.5(7) . . . . ?
Fe02 N00E C00P C018 14.3(9) . . . . ?
Fe02 N00F C00S C00Q -60.2(6) . . . . ?
Fe02 N00F C00S C00X 57.1(5) . . . . ?
Fe02 N00F C017 C00O -26.6(7) . . . . ?
Fe02 N00F C018 C00P 33.6(8) . . . . ?
Fe02 N00G C00Q C00S -0.8(8) . . . . ?
Fe02 N00G C00Q C00U -178.1(6) . . . . ?
Fe02 N00G C012 C013 179.0(6) . . . . ?
Fe02 N00H C00X C00S 0.4(8) . . . . ?
Fe02 N00H C00X C00Y 176.0(6) . . . . ?
Fe02 N00H C01D C01H -175.9(8) . . . . ?
N009 Fe02 N00E C00K -87.3(6) . . . . ?
N009 Fe02 N00E C00P 82.7(5) . . . . ?
N009 Fe02 N00F C00S 137.1(4) . . . . ?
N009 Fe02 N00F C017 19.3(4) . . . . ?
N009 Fe02 N00F C018 -105.4(5) . . . . ?
N009 Fe02 N00G C00Q -103.8(5) . . . . ?
N009 Fe02 N00G C012 76.5(7) . . . . ?
N009 Fe02 N00H C00X 25.1(8) . . . . ?
N009 Fe02 N00H C01D -159.4(7) . . . . ?
N009 C00I C00M C00R -178.8(6) . . . . ?
N009 C00I C00N C00V -0.2(10) . . . . ?
N009 C00I C00N C011 179.0(6) . . . . ?
N009 C00O C00T C00V 1.2(11) . . . . ?
N009 C00O C017 N00F 20.3(9) . . . . ?
N00E Fe02 N009 C00I 91.7(5) . . . . ?
N00E Fe02 N009 C00O -86.9(5) . . . . ?
N00E Fe02 N00F C00S -137.9(4) . . . . ?
N00E Fe02 N00F C017 104.3(4) . . . . ?
N00E Fe02 N00F C018 -20.4(5) . . . . ?
N00E Fe02 N00G C00Q -31.4(8) . . . . ?
N00E Fe02 N00G C012 148.8(6) . . . . ?
N00E Fe02 N00H C00X 100.8(5) . . . . ?
N00E Fe02 N00H C01D -83.7(8) . . . . ?
N00E C00K C00L C00W -179.1(7) . . . . ?
N00E C00K C00L C015 -0.2(11) . . . . ?
N00E C00K C010 C016 179.6(7) . . . . ?
N00E C00P C014 C015 -3.8(13) . . . . ?
N00E C00P C018 N00F -33.3(10) . . . . ?
N00F Fe02 N009 C00I 169.1(5) . . . . ?
N00F Fe02 N009 C00O -9.5(4) . . . . ?
N00F Fe02 N00E C00K -166.3(6) . . . . ?
N00F Fe02 N00E C00P 3.7(5) . . . . ?
N00F Fe02 N00G C00Q -26.4(5) . . . . ?
N00F Fe02 N00G C012 153.8(7) . . . . ?
N00F Fe02 N00H C00X 25.4(5) . . . . ?
N00F Fe02 N00H C01D -159.0(8) . . . . ?
N00F C00S C00X N00H -41.3(8) . . . . ?
N00F C00S C00X C00Y 143.2(7) . . . . ?
N00G Fe02 N009 C00I -117.1(5) . . . . ?
N00G Fe02 N009 C00O 64.3(5) . . . . ?
N00G Fe02 N00E C00K -161.3(5) . . . . ?
N00G Fe02 N00E C00P 8.6(8) . . . . ?
N00G Fe02 N00F C00S 44.7(4) . . . . ?
N00G Fe02 N00F C017 -73.2(4) . . . . ?
N00G Fe02 N00F C018 162.2(5) . . . . ?
N00G Fe02 N00H C00X -49.5(5) . . . . ?
N00G Fe02 N00H C01D 126.0(8) . . . . ?
N00G C00Q C00S N00F 43.1(8) . . . . ?
N00G C00Q C00S C00X -74.0(8) . . . . ?
N00G C00Q C00U C01C -1.4(12) . . . . ?
N00G C012 C013 C01C -0.3(14) . . . . ?
N00H Fe02 N009 C00I 169.4(5) . . . . ?
N00H Fe02 N009 C00O -9.2(7) . . . . ?
N00H Fe02 N00E C00K 119.0(6) . . . . ?
N00H Fe02 N00E C00P -71.0(5) . . . . ?
N00H Fe02 N00F C00S -42.8(4) . . . . ?
N00H Fe02 N00F C017 -160.6(5) . . . . ?
N00H Fe02 N00F C018 74.8(5) . . . . ?
N00H Fe02 N00G C00Q 50.2(5) . . . . ?
N00H Fe02 N00G C012 -129.5(7) . . . . ?
N00H C00X C00Y C01G 0.7(12) . . . . ?
N00H C01D C01H C01G 0.6(18) . . . . ?
C00I N009 C00O C00T -1.0(9) . . . . ?
C00I N009 C00O C017 178.8(6) . . . . ?
C00I C00M C00R C00Z -0.6(11) . . . . ?
C00I C00N C00V C00T 0.3(10) . . . . ?
C00I C00N C011 C00Z 0.1(12) . . . . ?
C00K N00E C00P C014 4.4(11) . . . . ?
C00K N00E C00P C018 -174.8(7) . . . . ?
C00K C00L C00W C01A -2.1(11) . . . . ?
C00K C00L C015 C014 0.8(12) . . . . ?
C00K C010 C016 C01A 0.9(13) . . . . ?
C00L C00K C010 C016 -2.5(11) . . . . ?
C00L C00W C01A C016 0.5(12) . . . . ?
C00M C00I C00N C00V -178.7(6) . . . . ?
C00M C00I C00N C011 0.5(10) . . . . ?
C00M C00R C00Z C011 1.3(12) . . . . ?
C00N C00I C00M C00R -0.3(10) . . . . ?
C00O N009 C00I C00M 179.0(6) . . . . ?
C00O N009 C00I C00N 0.5(9) . . . . ?
C00O C00T C00V C00N -0.8(11) . . . . ?
C00P N00E C00K C00L -2.4(10) . . . . ?
C00P N00E C00K C010 175.5(7) . . . . ?
C00P C014 C015 C00L 0.9(13) . . . . ?
C00Q N00G C012 C013 -0.8(12) . . . . ?
C00Q C00S C00X N00H 75.0(8) . . . . ?
C00Q C00S C00X C00Y -100.4(8) . . . . ?
C00Q C00U C01C C013 0.2(13) . . . . ?
C00R C00Z C011 C00N -1.0(13) . . . . ?
C00S N00F C017 C00O -135.4(6) . . . . ?
C00S N00F C018 C00P 142.2(7) . . . . ?
C00S C00Q C00U C01C -178.5(8) . . . . ?
C00S C00X C00Y C01G 175.8(8) . . . . ?
C00T C00O C017 N00F -159.9(6) . . . . ?
C00U C00Q C00S N00F -139.5(7) . . . . ?
C00U C00Q C00S C00X 103.3(8) . . . . ?
C00V C00N C011 C00Z 179.3(8) . . . . ?
C00W C00L C015 C014 179.7(8) . . . . ?
C00X N00H C01D C01H -0.7(14) . . . . ?
C00X C00Y C01G C01H -0.8(15) . . . . ?
C00Y C01G C01H C01D 0.1(17) . . . . ?
C010 C00K C00L C00W 3.0(11) . . . . ?
C010 C00K C00L C015 -178.1(7) . . . . ?
C010 C016 C01A C00W 0.1(13) . . . . ?
C011 C00N C00V C00T -178.9(8) . . . . ?
C012 N00G C00Q C00S 179.0(7) . . . . ?
C012 N00G C00Q C00U 1.7(12) . . . . ?
C012 C013 C01C C00U 0.6(14) . . . . ?
C014 C00P C018 N00F 147.4(7) . . . . ?
C015 C00L C00W C01A 179.1(8) . . . . ?
C017 N00F C00S C00Q 55.5(7) . . . . ?
C017 N00F C00S C00X 172.8(6) . . . . ?
C017 N00F C018 C00P -89.2(8) . . . . ?
C017 C00O C00T C00V -178.6(7) . . . . ?
C018 N00F C00S C00Q -175.7(6) . . . . ?
C018 N00F C00S C00X -58.4(7) . . . . ?
C018 N00F C017 C00O 96.2(7) . . . . ?
C018 C00P C014 C015 175.4(8) . . . . ?
C01D N00H C00X C00S -175.5(7) . . . . ?
C01D N00H C00X C00Y 0.0(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.936
_oxdiff_exptl_absorpt_empirical_full_min 0.725
####################################################################### 
# 
# 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_dm-sr-08-11-2016_mo
_database_code_depnum_ccdc_archive 'CCDC 1516453'
_audit_update_record             
;
2016-11-11 deposited with the CCDC.
2018-08-15 downloaded from the CCDC.
;
_audit_creation_date             2016-11-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.08.25 svn.r3337 for OlexSys, GUI svn.r5221)
;
_shelxl_version_number           2012-9
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C31 H25 Cl Fe N5, Cl O4, 2(C H Cl3)'
_chemical_formula_sum            'C33 H27 Cl8 Fe N5 O4'
_chemical_formula_weight         897.04
_chemical_melting_point          ?
_chemical_oxdiff_formula         C34H25Cl2Fe1N5O4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.68503(17)
_cell_length_b                   9.74597(18)
_cell_length_c                   20.3011(3)
_cell_angle_alpha                92.2266(14)
_cell_angle_beta                 101.5632(15)
_cell_angle_gamma                98.3455(15)
_cell_volume                     1852.88(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    22896
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.1810
_cell_measurement_theta_min      2.0590
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.030
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.10149
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.245
_exptl_crystal_size_mid          0.228
_exptl_crystal_size_min          0.063
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1263
_diffrn_reflns_av_unetI/netI     0.0602
_diffrn_reflns_Laue_measured_fraction_full 0.899
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29819
_diffrn_reflns_point_group_measured_fraction_full 0.899
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.053
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.899
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50    8.00    --  -20.00   0.00-108.00  360
  2  ω    -96.00  19.00   0.50    8.00    --  -20.00 -72.00 108.00  230
  3  ω    -71.00  19.00   0.50    8.00    --  -20.00 -72.00 -36.00  180
  4  ω    -45.00  -9.00   0.50    8.00    --  -20.00  72.00-108.00   72
  5  ω    -59.00 -28.50   0.50    8.00    --  -20.00  72.00 -36.00   61
  6  ω   -110.00  70.00   0.50    8.00    --  -20.00   0.00 108.00  360
  7  ω    -67.50  19.00   0.50    8.00    --  -20.00 -72.00  36.00  173
  8  ω    -65.50   7.00   0.50    8.00    --  -20.00 -72.00-180.00  145
  9  ω    -43.50   3.00   0.50    8.00    --  -20.00 -72.00-108.00   93
 10  ω    -59.00 -28.50   0.50    8.00    --  -20.00  72.00  36.00   61
 11  ω    -10.00   3.00   0.50    8.00    --  -20.00  72.00 108.00   26
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0158055000
_diffrn_orient_matrix_UB_12      0.0731758000
_diffrn_orient_matrix_UB_13      -0.0009908000
_diffrn_orient_matrix_UB_21      0.0026199000
_diffrn_orient_matrix_UB_22      0.0081018000
_diffrn_orient_matrix_UB_23      0.0351237000
_diffrn_orient_matrix_UB_31      0.0739679000
_diffrn_orient_matrix_UB_32      -0.0041369000
_diffrn_orient_matrix_UB_33      0.0065927000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5925
_reflns_number_total             6522
_reflns_odcompleteness_completeness 90.02
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.17
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_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         0.640
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         6522
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0452
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0789P)²+1.0027P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1213
_refine_ls_wR_factor_ref         0.1307
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00M(H00M), C01D(H01D), C01F(H01F)
2.b Secondary CH2 refined with riding coordinates:
 C00D(H00A,H00C), C00O(H00D,H00E)
2.c Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00N(H00N), C00P(H00P), C00Q(H00Q), C00R(H00R), C00T(H00T),
 C00U(H00U), C00W(H00W), C00X(H00X), C00Z(H00Z), C010(H010), C011(H011),
 C012(H012), C013(H013), C016(H016), C017(H017), C019(H019), C01B(H01B),
 C01C(H01C), C01E(H01E)
;
_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
Fe01 Fe 0.89863(3) 0.29897(3) 0.27856(2) 0.01550(13) Uani 1 1 d . . . . .
Cl02 Cl 0.82705(6) 0.20442(6) 0.37180(3) 0.02028(16) Uani 1 1 d . . . . .
Cl03 Cl 0.75734(6) 0.34982(7) -0.05474(3) 0.02424(17) Uani 1 1 d . . . . .
Cl04 Cl 0.18071(8) 0.03196(9) -0.00043(4) 0.0427(2) Uani 1 1 d . . . . .
Cl05 Cl 1.00873(8) 0.18380(8) 0.52969(4) 0.0385(2) Uani 1 1 d . . . . .
Cl06 Cl 1.08422(9) 0.19546(9) 0.67516(4) 0.0433(2) Uani 1 1 d . . . . .
Cl07 Cl 0.05364(9) 0.10584(9) -0.13335(4) 0.0432(2) Uani 1 1 d . . . . .
Cl08 Cl 1.30217(8) 0.18608(10) 0.59741(4) 0.0457(2) Uani 1 1 d . . . . .
Cl09 Cl 0.26690(12) 0.30282(9) -0.04346(5) 0.0610(3) Uani 1 1 d . . . . .
N00A N 0.9069(2) 0.3777(2) 0.17854(10) 0.0173(4) Uani 1 1 d . . . . .
C00B C 0.5908(3) 0.1315(3) 0.09495(12) 0.0231(5) Uani 1 1 d . . . . .
H00B H 0.5595 0.1740 0.0557 0.028 Uiso 1 1 calc R . . . .
O00C O 0.6254(2) 0.3450(2) -0.03238(11) 0.0415(5) Uani 1 1 d . . . . .
C00D C 0.9912(3) 0.2927(3) 0.14515(12) 0.0198(5) Uani 1 1 d . . . . .
H00A H 1.0299 0.3461 0.1119 0.024 Uiso 1 1 calc R . . . .
H00C H 0.9288 0.2110 0.1217 0.024 Uiso 1 1 calc R . . . .
C00E C 0.6933(2) 0.2028(3) 0.14657(11) 0.0182(5) Uani 1 1 d . . . . .
N00F N 0.7428(2) 0.1455(2) 0.20412(10) 0.0189(4) Uani 1 1 d . . . . .
O00G O 0.8698(2) 0.3427(3) 0.00125(11) 0.0549(7) Uani 1 1 d . . . . .
O00H O 0.7839(2) 0.4741(2) -0.08831(11) 0.0421(5) Uani 1 1 d . . . . .
N00I N 0.7216(2) 0.4203(2) 0.25736(10) 0.0183(4) Uani 1 1 d . . . . .
N00J N 1.0564(2) 0.4987(2) 0.30455(10) 0.0182(4) Uani 1 1 d . . . . .
O00K O 0.7464(3) 0.2327(3) -0.10188(12) 0.0550(7) Uani 1 1 d . . . . .
C00L C 1.0733(3) 0.5691(3) 0.25128(12) 0.0193(5) Uani 1 1 d . . . . .
C00M C 0.7519(2) 0.3558(3) 0.14619(11) 0.0184(5) Uani 1 1 d . . . . .
H00M H 0.7361 0.3873 0.1004 0.022 Uiso 1 1 calc R . . . .
C00N C 1.1780(3) 0.6876(3) 0.25428(13) 0.0215(5) Uani 1 1 d . . . . .
H00N H 1.1863 0.7335 0.2156 0.026 Uiso 1 1 calc R . . . .
C00O C 0.9697(3) 0.5266(3) 0.18526(12) 0.0200(5) Uani 1 1 d . . . . .
H00D H 0.8935 0.5822 0.1811 0.024 Uiso 1 1 calc R . . . .
H00E H 1.0187 0.5461 0.1486 0.024 Uiso 1 1 calc R . . . .
C00P C 1.1819(3) 0.1433(3) 0.36535(13) 0.0242(6) Uani 1 1 d . . . . .
H00P H 1.0960 0.1513 0.3779 0.029 Uiso 1 1 calc R . . . .
C00Q C 1.1259(3) 0.4748(3) 0.42396(13) 0.0271(6) Uani 1 1 d . . . . .
H00Q H 1.0546 0.3983 0.4205 0.033 Uiso 1 1 calc R . . . .
C00R C 1.2898(3) 0.1013(3) 0.41028(13) 0.0291(6) Uani 1 1 d . . . . .
H00R H 1.2760 0.0800 0.4530 0.035 Uiso 1 1 calc R . . . .
N00S N 1.0916(2) 0.2201(2) 0.25552(10) 0.0180(4) Uani 1 1 d . . . . .
C00T C 1.2664(3) 0.7337(3) 0.31413(13) 0.0241(5) Uani 1 1 d . . . . .
H00T H 1.3365 0.8109 0.3167 0.029 Uiso 1 1 calc R . . . .
C00U C 0.5350(3) -0.0048(3) 0.10248(13) 0.0269(6) Uani 1 1 d . . . . .
H00U H 0.4656 -0.0554 0.0684 0.032 Uiso 1 1 calc R . . . .
C00V C 1.1447(3) 0.5452(3) 0.36595(12) 0.0199(5) Uani 1 1 d . . . . .
C00W C 0.6884(3) 0.0135(3) 0.21106(13) 0.0241(5) Uani 1 1 d . . . . .
H00W H 0.7220 -0.0273 0.2506 0.029 Uiso 1 1 calc R . . . .
C00X C 1.2388(3) 0.2332(3) 0.17267(13) 0.0247(6) Uani 1 1 d . . . . .
H00X H 1.2484 0.2533 0.1292 0.030 Uiso 1 1 calc R . . . .
C00Y C 0.6745(3) 0.4317(2) 0.19079(12) 0.0181(5) Uani 1 1 d . . . . .
C00Z C 0.6510(3) 0.4717(3) 0.30039(13) 0.0239(6) Uani 1 1 d . . . . .
H00Z H 0.6823 0.4635 0.3463 0.029 Uiso 1 1 calc R . . . .
C010 C 1.4210(3) 0.0897(3) 0.39323(14) 0.0273(6) Uani 1 1 d . . . . .
H010 H 1.4941 0.0631 0.4249 0.033 Uiso 1 1 calc R . . . .
C011 C 0.5592(3) 0.4963(3) 0.16587(13) 0.0231(5) Uani 1 1 d . . . . .
H011 H 0.5303 0.5043 0.1198 0.028 Uiso 1 1 calc R . . . .
C012 C 1.3198(3) 0.6345(3) 0.49179(14) 0.0349(7) Uani 1 1 d . . . . .
H012 H 1.3778 0.6628 0.5338 0.042 Uiso 1 1 calc R . . . .
C013 C 0.4873(3) 0.5492(3) 0.21152(14) 0.0263(6) Uani 1 1 d . . . . .
H013 H 0.4086 0.5927 0.1964 0.032 Uiso 1 1 calc R . . . .
C014 C 1.3314(3) 0.1590(3) 0.28153(13) 0.0216(5) Uani 1 1 d . . . . .
C015 C 1.2515(3) 0.6636(3) 0.37263(13) 0.0227(5) Uani 1 1 d . . . . .
C016 C 0.5341(3) 0.5363(3) 0.27970(14) 0.0276(6) Uani 1 1 d . . . . .
H016 H 0.4873 0.5708 0.3110 0.033 Uiso 1 1 calc R . . . .
C017 C 1.2127(3) 0.5195(3) 0.48503(14) 0.0354(7) Uani 1 1 d . . . . .
H017 H 1.2002 0.4722 0.5228 0.043 Uiso 1 1 calc R . . . .
C018 C 1.1996(2) 0.1746(3) 0.29972(12) 0.0195(5) Uani 1 1 d . . . . .
C019 C 0.5844(3) -0.0639(3) 0.16160(14) 0.0274(6) Uani 1 1 d . . . . .
H019 H 0.5479 -0.1549 0.1681 0.033 Uiso 1 1 calc R . . . .
C01A C 1.1114(3) 0.2476(3) 0.19422(12) 0.0197(5) Uani 1 1 d . . . . .
C01B C 1.4418(3) 0.1176(3) 0.32994(14) 0.0272(6) Uani 1 1 d . . . . .
H01B H 1.5288 0.1092 0.3187 0.033 Uiso 1 1 calc R . . . .
C01C C 1.3401(3) 0.7061(3) 0.43696(14) 0.0294(6) Uani 1 1 d . . . . .
H01C H 1.4118 0.7826 0.4418 0.035 Uiso 1 1 calc R . . . .
C01D C 1.1211(3) 0.1306(3) 0.59961(14) 0.0292(6) Uani 1 1 d . . . . .
H01D H 1.1041 0.0289 0.5981 0.035 Uiso 1 1 calc R . . . .
C01E C 1.3474(3) 0.1898(3) 0.21612(14) 0.0281(6) Uani 1 1 d . . . . .
H01E H 1.4320 0.1805 0.2026 0.034 Uiso 1 1 calc R . . . .
C01F C 0.1234(3) 0.1675(3) -0.04858(15) 0.0360(7) Uani 1 1 d . . . . .
H01F H 0.0483 0.2031 -0.0302 0.043 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
Fe01 Cl02 2.3215(6) . ?
Fe01 N00A 2.2105(19) . ?
Fe01 N00F 2.248(2) . ?
Fe01 N00I 2.204(2) . ?
Fe01 N00J 2.266(2) . ?
Fe01 N00S 2.245(2) . ?
Cl03 O00C 1.435(2) . ?
Cl03 O00G 1.419(2) . ?
Cl03 O00H 1.428(2) . ?
Cl03 O00K 1.438(2) . ?
Cl04 C01F 1.762(3) . ?
Cl05 C01D 1.752(3) . ?
Cl06 C01D 1.757(3) . ?
Cl07 C01F 1.765(3) . ?
Cl08 C01D 1.769(3) . ?
Cl09 C01F 1.755(3) . ?
N00A C00D 1.479(3) . ?
N00A C00M 1.493(3) . ?
N00A C00O 1.480(3) . ?
C00B H00B 0.9300 . ?
C00B C00E 1.376(4) . ?
C00B C00U 1.385(4) . ?
C00D H00A 0.9700 . ?
C00D H00C 0.9700 . ?
C00D C01A 1.503(4) . ?
C00E N00F 1.345(3) . ?
C00E C00M 1.518(3) . ?
N00F C00W 1.341(3) . ?
N00I C00Y 1.351(3) . ?
N00I C00Z 1.336(3) . ?
N00J C00L 1.328(3) . ?
N00J C00V 1.381(3) . ?
C00L C00N 1.413(4) . ?
C00L C00O 1.507(3) . ?
C00M H00M 0.9800 . ?
C00M C00Y 1.520(3) . ?
C00N H00N 0.9300 . ?
C00N C00T 1.356(4) . ?
C00O H00D 0.9700 . ?
C00O H00E 0.9700 . ?
C00P H00P 0.9300 . ?
C00P C00R 1.365(4) . ?
C00P C018 1.416(3) . ?
C00Q H00Q 0.9300 . ?
C00Q C00V 1.415(4) . ?
C00Q C017 1.367(4) . ?
C00R H00R 0.9300 . ?
C00R C010 1.401(4) . ?
N00S C018 1.373(3) . ?
N00S C01A 1.328(3) . ?
C00T H00T 0.9300 . ?
C00T C015 1.414(4) . ?
C00U H00U 0.9300 . ?
C00U C019 1.380(4) . ?
C00V C015 1.416(4) . ?
C00W H00W 0.9300 . ?
C00W C019 1.381(4) . ?
C00X H00X 0.9300 . ?
C00X C01A 1.413(3) . ?
C00X C01E 1.360(4) . ?
C00Y C011 1.380(4) . ?
C00Z H00Z 0.9300 . ?
C00Z C016 1.376(4) . ?
C010 H010 0.9300 . ?
C010 C01B 1.371(4) . ?
C011 H011 0.9300 . ?
C011 C013 1.391(4) . ?
C012 H012 0.9300 . ?
C012 C017 1.395(4) . ?
C012 C01C 1.368(4) . ?
C013 H013 0.9300 . ?
C013 C016 1.384(4) . ?
C014 C018 1.425(3) . ?
C014 C01B 1.416(4) . ?
C014 C01E 1.406(4) . ?
C015 C01C 1.421(4) . ?
C016 H016 0.9300 . ?
C017 H017 0.9300 . ?
C019 H019 0.9300 . ?
C01B H01B 0.9300 . ?
C01C H01C 0.9300 . ?
C01D H01D 0.9800 . ?
C01E H01E 0.9300 . ?
C01F H01F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N00A Fe01 Cl02 165.13(6) . . ?
N00A Fe01 N00F 74.56(7) . . ?
N00A Fe01 N00J 77.29(7) . . ?
N00A Fe01 N00S 78.00(7) . . ?
N00F Fe01 Cl02 94.07(5) . . ?
N00F Fe01 N00J 151.79(7) . . ?
N00I Fe01 Cl02 93.78(5) . . ?
N00I Fe01 N00A 75.30(7) . . ?
N00I Fe01 N00F 81.26(7) . . ?
N00I Fe01 N00J 90.03(7) . . ?
N00I Fe01 N00S 153.16(7) . . ?
N00J Fe01 Cl02 113.34(5) . . ?
N00S Fe01 Cl02 112.98(5) . . ?
N00S Fe01 N00F 94.26(7) . . ?
N00S Fe01 N00J 81.50(7) . . ?
O00C Cl03 O00K 109.10(15) . . ?
O00G Cl03 O00C 109.58(14) . . ?
O00G Cl03 O00H 111.20(15) . . ?
O00G Cl03 O00K 108.97(17) . . ?
O00H Cl03 O00C 109.62(13) . . ?
O00H Cl03 O00K 108.33(15) . . ?
C00D N00A Fe01 108.22(14) . . ?
C00D N00A C00M 113.53(19) . . ?
C00D N00A C00O 111.26(18) . . ?
C00M N00A Fe01 100.87(13) . . ?
C00O N00A Fe01 110.70(14) . . ?
C00O N00A C00M 111.73(19) . . ?
C00E C00B H00B 120.6 . . ?
C00E C00B C00U 118.9(2) . . ?
C00U C00B H00B 120.6 . . ?
N00A C00D H00A 109.1 . . ?
N00A C00D H00C 109.1 . . ?
N00A C00D C01A 112.41(19) . . ?
H00A C00D H00C 107.9 . . ?
C01A C00D H00A 109.1 . . ?
C01A C00D H00C 109.1 . . ?
C00B C00E C00M 123.1(2) . . ?
N00F C00E C00B 122.8(2) . . ?
N00F C00E C00M 113.9(2) . . ?
C00E N00F Fe01 112.14(16) . . ?
C00W N00F Fe01 129.68(17) . . ?
C00W N00F C00E 118.0(2) . . ?
C00Y N00I Fe01 112.93(15) . . ?
C00Z N00I Fe01 128.67(16) . . ?
C00Z N00I C00Y 118.2(2) . . ?
C00L N00J Fe01 113.48(16) . . ?
C00L N00J C00V 118.0(2) . . ?
C00V N00J Fe01 128.06(16) . . ?
N00J C00L C00N 123.3(2) . . ?
N00J C00L C00O 118.5(2) . . ?
C00N C00L C00O 118.1(2) . . ?
N00A C00M C00E 108.31(19) . . ?
N00A C00M H00M 111.5 . . ?
N00A C00M C00Y 108.24(19) . . ?
C00E C00M H00M 111.5 . . ?
C00E C00M C00Y 105.47(18) . . ?
C00Y C00M H00M 111.5 . . ?
C00L C00N H00N 120.3 . . ?
C00T C00N C00L 119.3(2) . . ?
C00T C00N H00N 120.3 . . ?
N00A C00O C00L 113.18(19) . . ?
N00A C00O H00D 108.9 . . ?
N00A C00O H00E 108.9 . . ?
C00L C00O H00D 108.9 . . ?
C00L C00O H00E 108.9 . . ?
H00D C00O H00E 107.8 . . ?
C00R C00P H00P 119.7 . . ?
C00R C00P C018 120.5(2) . . ?
C018 C00P H00P 119.7 . . ?
C00V C00Q H00Q 120.1 . . ?
C017 C00Q H00Q 120.1 . . ?
C017 C00Q C00V 119.9(2) . . ?
C00P C00R H00R 119.4 . . ?
C00P C00R C010 121.2(2) . . ?
C010 C00R H00R 119.4 . . ?
C018 N00S Fe01 127.90(15) . . ?
C01A N00S Fe01 112.41(16) . . ?
C01A N00S C018 118.4(2) . . ?
C00N C00T H00T 120.2 . . ?
C00N C00T C015 119.7(2) . . ?
C015 C00T H00T 120.2 . . ?
C00B C00U H00U 120.7 . . ?
C019 C00U C00B 118.7(2) . . ?
C019 C00U H00U 120.7 . . ?
N00J C00V C00Q 119.2(2) . . ?
N00J C00V C015 121.6(2) . . ?
C00Q C00V C015 119.1(2) . . ?
N00F C00W H00W 118.8 . . ?
N00F C00W C019 122.3(2) . . ?
C019 C00W H00W 118.8 . . ?
C01A C00X H00X 120.4 . . ?
C01E C00X H00X 120.4 . . ?
C01E C00X C01A 119.3(2) . . ?
N00I C00Y C00M 113.7(2) . . ?
N00I C00Y C011 122.8(2) . . ?
C011 C00Y C00M 123.3(2) . . ?
N00I C00Z H00Z 118.6 . . ?
N00I C00Z C016 122.8(2) . . ?
C016 C00Z H00Z 118.6 . . ?
C00R C010 H010 120.0 . . ?
C01B C010 C00R 120.1(2) . . ?
C01B C010 H010 120.0 . . ?
C00Y C011 H011 120.9 . . ?
C00Y C011 C013 118.2(2) . . ?
C013 C011 H011 120.9 . . ?
C017 C012 H012 119.8 . . ?
C01C C012 H012 119.8 . . ?
C01C C012 C017 120.4(3) . . ?
C011 C013 H013 120.4 . . ?
C016 C013 C011 119.3(2) . . ?
C016 C013 H013 120.4 . . ?
C01B C014 C018 119.4(2) . . ?
C01E C014 C018 117.9(2) . . ?
C01E C014 C01B 122.7(2) . . ?
C00T C015 C00V 118.1(2) . . ?
C00T C015 C01C 122.7(2) . . ?
C00V C015 C01C 119.2(2) . . ?
C00Z C016 C013 118.9(2) . . ?
C00Z C016 H016 120.6 . . ?
C013 C016 H016 120.6 . . ?
C00Q C017 C012 121.3(3) . . ?
C00Q C017 H017 119.3 . . ?
C012 C017 H017 119.3 . . ?
C00P C018 C014 118.5(2) . . ?
N00S C018 C00P 120.0(2) . . ?
N00S C018 C014 121.6(2) . . ?
C00U C019 C00W 119.3(2) . . ?
C00U C019 H019 120.4 . . ?
C00W C019 H019 120.4 . . ?
N00S C01A C00D 118.3(2) . . ?
N00S C01A C00X 123.0(2) . . ?
C00X C01A C00D 118.7(2) . . ?
C010 C01B C014 120.4(2) . . ?
C010 C01B H01B 119.8 . . ?
C014 C01B H01B 119.8 . . ?
C012 C01C C015 120.0(2) . . ?
C012 C01C H01C 120.0 . . ?
C015 C01C H01C 120.0 . . ?
Cl05 C01D Cl06 110.90(15) . . ?
Cl05 C01D Cl08 110.62(15) . . ?
Cl05 C01D H01D 108.4 . . ?
Cl06 C01D Cl08 109.94(16) . . ?
Cl06 C01D H01D 108.4 . . ?
Cl08 C01D H01D 108.4 . . ?
C00X C01E C014 119.9(2) . . ?
C00X C01E H01E 120.1 . . ?
C014 C01E H01E 120.1 . . ?
Cl04 C01F Cl07 110.42(17) . . ?
Cl04 C01F H01F 108.8 . . ?
Cl07 C01F H01F 108.8 . . ?
Cl09 C01F Cl04 109.60(18) . . ?
Cl09 C01F Cl07 110.32(16) . . ?
Cl09 C01F H01F 108.8 . . ?

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
Fe01 N00A C00D C01A -34.9(2) . . . . ?
Fe01 N00A C00M C00E -57.68(18) . . . . ?
Fe01 N00A C00M C00Y 56.21(19) . . . . ?
Fe01 N00A C00O C00L 28.2(2) . . . . ?
Fe01 N00F C00W C019 174.84(19) . . . . ?
Fe01 N00I C00Y C00M 1.4(2) . . . . ?
Fe01 N00I C00Y C011 176.17(19) . . . . ?
Fe01 N00I C00Z C016 -174.5(2) . . . . ?
Fe01 N00J C00L C00N -172.34(19) . . . . ?
Fe01 N00J C00L C00O 11.9(3) . . . . ?
Fe01 N00J C00V C00Q -10.0(3) . . . . ?
Fe01 N00J C00V C015 171.54(17) . . . . ?
Fe01 N00S C018 C00P 14.7(3) . . . . ?
Fe01 N00S C018 C014 -164.70(18) . . . . ?
Fe01 N00S C01A C00D -14.2(3) . . . . ?
Fe01 N00S C01A C00X 167.4(2) . . . . ?
N00A C00D C01A N00S 34.3(3) . . . . ?
N00A C00D C01A C00X -147.2(2) . . . . ?
N00A C00M C00Y N00I -40.4(3) . . . . ?
N00A C00M C00Y C011 144.8(2) . . . . ?
C00B C00E N00F Fe01 -176.31(18) . . . . ?
C00B C00E N00F C00W -0.4(3) . . . . ?
C00B C00E C00M N00A -143.9(2) . . . . ?
C00B C00E C00M C00Y 100.4(3) . . . . ?
C00B C00U C019 C00W -0.6(4) . . . . ?
C00D N00A C00M C00E 57.8(2) . . . . ?
C00D N00A C00M C00Y 171.73(18) . . . . ?
C00D N00A C00O C00L -92.2(2) . . . . ?
C00E C00B C00U C019 0.0(4) . . . . ?
C00E N00F C00W C019 -0.2(4) . . . . ?
C00E C00M C00Y N00I 75.3(2) . . . . ?
C00E C00M C00Y C011 -99.5(3) . . . . ?
N00F C00E C00M N00A 40.8(3) . . . . ?
N00F C00E C00M C00Y -74.9(2) . . . . ?
N00F C00W C019 C00U 0.7(4) . . . . ?
N00I C00Y C011 C013 -1.3(4) . . . . ?
N00I C00Z C016 C013 -0.2(4) . . . . ?
N00J C00L C00N C00T -0.2(4) . . . . ?
N00J C00L C00O N00A -27.6(3) . . . . ?
N00J C00V C015 C00T -0.4(4) . . . . ?
N00J C00V C015 C01C -179.5(2) . . . . ?
C00L N00J C00V C00Q 178.0(2) . . . . ?
C00L N00J C00V C015 -0.5(3) . . . . ?
C00L C00N C00T C015 -0.7(4) . . . . ?
C00M N00A C00D C01A -146.0(2) . . . . ?
C00M N00A C00O C00L 139.8(2) . . . . ?
C00M C00E N00F Fe01 -0.9(2) . . . . ?
C00M C00E N00F C00W 174.9(2) . . . . ?
C00M C00Y C011 C013 173.0(2) . . . . ?
C00N C00L C00O N00A 156.4(2) . . . . ?
C00N C00T C015 C00V 1.0(4) . . . . ?
C00N C00T C015 C01C -179.9(3) . . . . ?
C00O N00A C00D C01A 87.0(2) . . . . ?
C00O N00A C00M C00E -175.33(18) . . . . ?
C00O N00A C00M C00Y -61.4(2) . . . . ?
C00O C00L C00N C00T 175.6(2) . . . . ?
C00P C00R C010 C01B -1.6(4) . . . . ?
C00Q C00V C015 C00T -178.9(2) . . . . ?
C00Q C00V C015 C01C 2.0(4) . . . . ?
C00R C00P C018 N00S -178.4(2) . . . . ?
C00R C00P C018 C014 1.1(4) . . . . ?
C00R C010 C01B C014 0.4(4) . . . . ?
C00T C015 C01C C012 179.6(3) . . . . ?
C00U C00B C00E N00F 0.5(4) . . . . ?
C00U C00B C00E C00M -174.4(2) . . . . ?
C00V N00J C00L C00N 0.8(3) . . . . ?
C00V N00J C00L C00O -174.9(2) . . . . ?
C00V C00Q C017 C012 0.5(5) . . . . ?
C00V C015 C01C C012 -1.3(4) . . . . ?
C00Y N00I C00Z C016 -0.6(4) . . . . ?
C00Y C011 C013 C016 0.5(4) . . . . ?
C00Z N00I C00Y C00M -173.5(2) . . . . ?
C00Z N00I C00Y C011 1.3(4) . . . . ?
C011 C013 C016 C00Z 0.2(4) . . . . ?
C017 C00Q C00V N00J 179.8(3) . . . . ?
C017 C00Q C00V C015 -1.7(4) . . . . ?
C017 C012 C01C C015 0.2(5) . . . . ?
C018 C00P C00R C010 0.8(4) . . . . ?
C018 N00S C01A C00D 177.9(2) . . . . ?
C018 N00S C01A C00X -0.5(4) . . . . ?
C018 C014 C01B C010 1.4(4) . . . . ?
C018 C014 C01E C00X 0.2(4) . . . . ?
C01A N00S C018 C00P -179.5(2) . . . . ?
C01A N00S C018 C014 1.1(3) . . . . ?
C01A C00X C01E C014 0.4(4) . . . . ?
C01B C014 C018 C00P -2.2(4) . . . . ?
C01B C014 C018 N00S 177.2(2) . . . . ?
C01B C014 C01E C00X -177.9(3) . . . . ?
C01C C012 C017 C00Q 0.2(5) . . . . ?
C01E C00X C01A C00D -178.7(2) . . . . ?
C01E C00X C01A N00S -0.2(4) . . . . ?
C01E C014 C018 C00P 179.7(2) . . . . ?
C01E C014 C018 N00S -0.9(4) . . . . ?
C01E C014 C01B C010 179.5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
;
_oxdiff_exptl_absorpt_empirical_full_max 4.663
_oxdiff_exptl_absorpt_empirical_full_min 0.279
####################################################################### 
# 
# 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_dm-sr5-192-1_mo
_database_code_depnum_ccdc_archive 'CCDC 1505986'
_audit_update_record             
;
2016-09-23 deposited with the CCDC.
2018-08-15 downloaded from the CCDC.
;
_audit_creation_date             2016-09-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '2(C31 H25 Br Fe N5), Br4 Fe, C2 H3 N'
_chemical_formula_sum            'C64 H53 Br6 Fe3 N11'
_chemical_formula_weight         1623.18
_chemical_melting_point          ?
_chemical_oxdiff_formula         C31H25Br2Fe1N5
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 '-x, y+1/2, -z+1/2'
4 'x+1/2, -y+1/2, -z'
5 '-x, -y, -z'
6 'x-1/2, y, -z-1/2'
7 'x, -y-1/2, z-1/2'
8 '-x-1/2, y-1/2, z'

_cell_length_a                   19.0269(4)
_cell_length_b                   18.8487(4)
_cell_length_c                   35.2474(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     12640.9(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    37636
_cell_measurement_temperature    150
_cell_measurement_theta_max      30.9950
_cell_measurement_theta_min      2.0260
_exptl_absorpt_coefficient_mu    4.522
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40246
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6416
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            89263
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.14
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00   7.00   0.50    8.00    --  -20.00 -72.00  36.00  192
  2  ω    -70.00   9.00   0.50    8.00    --  -20.00 -72.00-180.00  158
  3  ω      0.00  37.50   0.50    8.00    --  -20.00  72.00-108.00   75
  4  ω    -59.00  70.00   0.50    8.00    --  -20.00  72.00-180.00  258
  5  ω    -89.00 -37.50   0.50    8.00    --  -20.00 -72.00 108.00  103
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0011655000
_diffrn_orient_matrix_UB_12      -0.0086663000
_diffrn_orient_matrix_UB_13      0.0195615000
_diffrn_orient_matrix_UB_21      -0.0372161000
_diffrn_orient_matrix_UB_22      0.0023295000
_diffrn_orient_matrix_UB_23      -0.0003527000
_diffrn_orient_matrix_UB_31      -0.0020801000
_diffrn_orient_matrix_UB_32      -0.0365444000
_diffrn_orient_matrix_UB_33      -0.0046805000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_source_voltage           50.0
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                9027
_reflns_number_total             11121
_reflns_odcompleteness_completeness 93.35
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.15
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_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         0.492
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     758
_refine_ls_number_reflns         11121
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0331
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0347P)²+13.1213P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0760
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00R(H00R), C01P(H01P)
2.b Secondary CH2 refined with riding coordinates:
 C019(H01A,H01B), C01C(H01D,H01E), C01O(H01I,H01M), C021(H02A,H02B)
2.c Aromatic/amide H refined with riding coordinates:
 C00M(H00M), C00O(H00O), C00Q(H00Q), C00S(H00S), C00T(H00T), C00U(H00U),
 C00V(H00V), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C014(H014),
 C015(H015), C016(H016), C01A(H01C), C01D(H01F), C01F(H01G), C01G(H01H),
 C01J(H01J), C01K(H01K), C01L(H01L), C01N(H01N), C01Q(H01Q), C01R(H01R),
 C01S(H01S), C01T(H01T), C01V(H01V), C01W(H01W), C01X(H01X), C01Y(H01Y),
 C01Z(H01Z), C020(H020), C022(H022), C023(H023), C024(H024), C025(H025),
 C026(H026), C027(H027), C028(H028), C029(H029)
2.d Idealised Me refined as rotating group:
 C02C(H02C,H02D,H02E)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Br01 Br 0.256263(18) 0.400451(18) 0.810253(10) 0.02696(9) Uani 1 d . . .
Br02 Br 0.260104(17) 0.576073(18) 0.701372(10) 0.02594(9) Uani 1 d . . .
Br03 Br 0.52780(2) 0.646563(18) 0.471509(10) 0.02974(9) Uani 1 d . . .
Br04 Br 0.43030(2) 0.83519(2) 0.480375(11) 0.03864(11) Uani 1 d . . .
Br05 Br 0.61805(2) 0.81894(2) 0.430978(12) 0.03937(11) Uani 1 d . . .
Br06 Br 0.45208(2) 0.73712(2) 0.377363(12) 0.04441(12) Uani 1 d . . .
Fe07 Fe 0.33396(2) 0.45807(2) 0.857204(14) 0.02005(11) Uani 1 d . . .
Fe08 Fe 0.35501(2) 0.52560(2) 0.662127(14) 0.01950(11) Uani 1 d . . .
Fe09 Fe 0.50365(3) 0.76085(3) 0.439444(15) 0.02773(13) Uani 1 d . . .
N00A N 0.33406(14) 0.41472(14) 0.67966(8) 0.0208(6) Uani 1 d . . .
N00B N 0.46185(14) 0.53013(14) 0.69121(8) 0.0239(7) Uani 1 d . . .
N00C N 0.37355(14) 0.52600(14) 0.90439(8) 0.0232(6) Uani 1 d . . .
N00D N 0.39824(14) 0.60701(14) 0.62241(8) 0.0234(6) Uani 1 d . . .
N00E N 0.44298(14) 0.48145(14) 0.83744(8) 0.0232(6) Uani 1 d . . .
N00F N 0.38432(14) 0.38076(14) 0.89627(8) 0.0222(6) Uani 1 d . . .
N00G N 0.30204(14) 0.56629(14) 0.84202(8) 0.0249(7) Uani 1 d . . .
N00H N 0.24579(14) 0.46625(15) 0.89888(8) 0.0258(7) Uani 1 d . . .
N00I N 0.28617(15) 0.49342(14) 0.61215(8) 0.0242(7) Uani 1 d . . .
N00J N 0.42149(15) 0.46012(14) 0.62462(8) 0.0252(7) Uani 1 d . . .
C00K C 0.34817(17) 0.36756(17) 0.65203(10) 0.0224(8) Uani 1 d . . .
C00L C 0.48465(17) 0.57509(18) 0.71950(10) 0.0250(8) Uani 1 d . . .
C00M C 0.29068(17) 0.59307(18) 0.80749(11) 0.0287(8) Uani 1 d . . .
H00M H 0.2943 0.5628 0.7860 0.034 Uiso 1 calc . . R
C00N C 0.55437(19) 0.45778(19) 0.80562(11) 0.0306(9) Uani 1 d . . .
C00O C 0.31200(19) 0.27111(18) 0.69053(10) 0.0297(8) Uani 1 d . . .
H00O H 0.3040 0.2218 0.6942 0.036 Uiso 1 calc . . R
C00P C 0.48064(18) 0.44898(18) 0.80910(10) 0.0253(8) Uani 1 d . . .
C00Q C 0.30886(17) 0.39053(17) 0.71253(10) 0.0227(8) Uani 1 d . . .
H00Q H 0.2985 0.4236 0.7321 0.027 Uiso 1 calc . . R
C00R C 0.37253(19) 0.40090(17) 0.61544(10) 0.0264(8) Uani 1 d . . .
H00R H 0.3959 0.3650 0.5988 0.032 Uiso 1 calc . . R
C00S C 0.29719(19) 0.31895(18) 0.71918(10) 0.0288(8) Uani 1 d . . .
H00S H 0.2794 0.3031 0.7429 0.035 Uiso 1 calc . . R
C00T C 0.44559(19) 0.40618(19) 0.78222(10) 0.0298(8) Uani 1 d . . .
H00T H 0.3959 0.4015 0.7834 0.036 Uiso 1 calc . . R
C00U C 0.1951(2) 0.4977(2) 0.56583(11) 0.0374(10) Uani 1 d . . .
H00U H 0.1554 0.5216 0.5557 0.045 Uiso 1 calc . . R
C00V C 0.33837(18) 0.29544(17) 0.65663(10) 0.0272(8) Uani 1 d . . .
H00V H 0.3496 0.2633 0.6368 0.033 Uiso 1 calc . . R
C00W C 0.29702(18) 0.60931(17) 0.87215(11) 0.0271(8) Uani 1 d . . .
C00X C 0.23014(19) 0.52477(19) 0.59691(10) 0.0298(8) Uani 1 d . . .
H00X H 0.2136 0.5676 0.6079 0.036 Uiso 1 calc . . R
C00Y C 0.1985(2) 0.5431(2) 0.94650(11) 0.0388(10) Uani 1 d . . .
H00Y H 0.2020 0.5858 0.9607 0.047 Uiso 1 calc . . R
C00Z C 0.19136(19) 0.4219(2) 0.90519(11) 0.0321(9) Uani 1 d . . .
H00Z H 0.1887 0.3791 0.8909 0.038 Uiso 1 calc . . R
C010 C 0.4373(2) 0.61680(19) 0.55816(11) 0.0329(9) Uani 1 d . . .
H010 H 0.4538 0.5932 0.5361 0.039 Uiso 1 calc . . R
C011 C 0.39269(17) 0.40456(18) 0.93114(10) 0.0249(8) Uani 1 d . . .
C012 C 0.55720(17) 0.58189(19) 0.72875(11) 0.0296(9) Uani 1 d . . .
C013 C 0.42344(17) 0.57839(18) 0.59132(10) 0.0260(8) Uani 1 d . . .
C014 C 0.58246(18) 0.4960(2) 0.68047(12) 0.0348(10) Uani 1 d . . .
H014 H 0.6149 0.4679 0.6665 0.042 Uiso 1 calc . . R
C015 C 0.4057(2) 0.3605(2) 0.96233(11) 0.0364(9) Uani 1 d . . .
H015 H 0.4127 0.3803 0.9868 0.044 Uiso 1 calc . . R
C016 C 0.2739(2) 0.6636(2) 0.80212(13) 0.0390(10) Uani 1 d . . .
H016 H 0.2658 0.6815 0.7773 0.047 Uiso 1 calc . . R
C017 C 0.47753(18) 0.52395(17) 0.86119(10) 0.0241(8) Uani 1 d . . .
C018 C 0.38902(17) 0.68011(17) 0.62320(10) 0.0230(8) Uani 1 d . . .
C019 C 0.3884(2) 0.48350(18) 0.93868(10) 0.0301(8) Uani 1 d . . .
H01A H 0.3510 0.4924 0.9576 0.036 Uiso 1 calc . . R
H01B H 0.4334 0.4996 0.9498 0.036 Uiso 1 calc . . R
C01A C 0.1436(2) 0.4969(2) 0.95226(12) 0.0452(11) Uani 1 d . . .
H01C H 0.1085 0.5073 0.9707 0.054 Uiso 1 calc . . R
C01B C 0.30915(19) 0.43257(18) 0.59601(10) 0.0281(8) Uani 1 d . . .
C01C C 0.43636(17) 0.56430(18) 0.89084(11) 0.0279(8) Uani 1 d . . .
H01D H 0.4675 0.5742 0.9127 0.033 Uiso 1 calc . . R
H01E H 0.4216 0.6104 0.8800 0.033 Uiso 1 calc . . R
C01D C 0.4820(2) 0.3713(2) 0.75448(11) 0.0364(9) Uani 1 d . . .
H01F H 0.4577 0.3421 0.7368 0.044 Uiso 1 calc . . R
C01E C 0.50965(18) 0.49137(18) 0.67300(11) 0.0277(8) Uani 1 d . . .
C01F C 0.36800(19) 0.71342(18) 0.65684(11) 0.0304(9) Uani 1 d . . .
H01G H 0.3588 0.6858 0.6788 0.037 Uiso 1 calc . . R
C01G C 0.60536(19) 0.5410(2) 0.70779(12) 0.0386(10) Uani 1 d . . .
H01H H 0.6543 0.5450 0.7128 0.046 Uiso 1 calc . . R
C01H C 0.40237(19) 0.26143(19) 0.92075(11) 0.0323(9) Uani 1 d . . .
C01I C 0.24867(18) 0.52586(19) 0.91941(10) 0.0290(8) Uani 1 d . . .
C01J C 0.5290(2) 0.6648(2) 0.77841(12) 0.0404(10) Uani 1 d . . .
H01J H 0.5434 0.6957 0.7982 0.049 Uiso 1 calc . . R
C01K C 0.2771(2) 0.40219(19) 0.56494(10) 0.0342(9) Uani 1 d . . .
H01K H 0.2947 0.3595 0.5543 0.041 Uiso 1 calc . . R
C01L C 0.28019(19) 0.67988(19) 0.86889(13) 0.0368(10) Uani 1 d . . .
H01L H 0.2762 0.7092 0.8907 0.044 Uiso 1 calc . . R
C01M C 0.39278(17) 0.30915(17) 0.88999(10) 0.0234(8) Uani 1 d . . .
C01N C 0.5903(2) 0.4214(2) 0.77661(12) 0.0376(10) Uani 1 d . . .
H01N H 0.6397 0.4271 0.7742 0.045 Uiso 1 calc . . R
C01O C 0.4416(2) 0.50081(18) 0.59007(11) 0.0350(9) Uani 1 d . . .
H01I H 0.4181 0.4792 0.5678 0.042 Uiso 1 calc . . R
H01M H 0.4930 0.4961 0.5863 0.042 Uiso 1 calc . . R
C01P C 0.31095(18) 0.57307(18) 0.90978(11) 0.0283(8) Uani 1 d . . .
H01P H 0.3196 0.6087 0.9303 0.034 Uiso 1 calc . . R
C01Q C 0.1397(2) 0.4357(2) 0.93126(12) 0.0406(10) Uani 1 d . . .
H01Q H 0.1018 0.4035 0.9347 0.049 Uiso 1 calc . . R
C01R C 0.3607(2) 0.78552(19) 0.65811(12) 0.0386(10) Uani 1 d . . .
H01R H 0.3469 0.8077 0.6811 0.046 Uiso 1 calc . . R
C01S C 0.39378(19) 0.28271(19) 0.85298(11) 0.0314(9) Uani 1 d . . .
H01S H 0.3881 0.3141 0.8321 0.038 Uiso 1 calc . . R
C01T C 0.58839(19) 0.5032(2) 0.83177(12) 0.0366(10) Uani 1 d . . .
H01T H 0.6377 0.5104 0.8304 0.044 Uiso 1 calc . . R
C01U C 0.40318(19) 0.72199(18) 0.59084(11) 0.0304(9) Uani 1 d . . .
C01V C 0.2187(2) 0.4353(2) 0.54961(11) 0.0409(10) Uani 1 d . . .
H01V H 0.1952 0.4155 0.5283 0.049 Uiso 1 calc . . R
C01W C 0.3734(2) 0.8269(2) 0.62607(13) 0.0449(11) Uani 1 d . . .
H01W H 0.3674 0.8768 0.6273 0.054 Uiso 1 calc . . R
C01X C 0.2691(2) 0.7073(2) 0.83290(14) 0.0443(11) Uani 1 d . . .
H01X H 0.2583 0.7561 0.8297 0.053 Uiso 1 calc . . R
C01Y C 0.3942(2) 0.7965(2) 0.59317(12) 0.0439(11) Uani 1 d . . .
H01Y H 0.4028 0.8252 0.5715 0.053 Uiso 1 calc . . R
C01Z C 0.5775(2) 0.6278(2) 0.75822(12) 0.0402(10) Uani 1 d . . .
H01Z H 0.6259 0.6330 0.7641 0.048 Uiso 1 calc . . R
C020 C 0.43547(18) 0.61344(19) 0.74122(11) 0.0319(9) Uani 1 d . . .
H020 H 0.3867 0.6090 0.7359 0.038 Uiso 1 calc . . R
C021 C 0.48419(18) 0.43663(19) 0.64581(12) 0.0333(9) Uani 1 d . . .
H02A H 0.5222 0.4254 0.6276 0.040 Uiso 1 calc . . R
H02B H 0.4728 0.3927 0.6599 0.040 Uiso 1 calc . . R
C022 C 0.5501(2) 0.5362(2) 0.85865(12) 0.0346(9) Uani 1 d . . .
H022 H 0.5723 0.5677 0.8759 0.042 Uiso 1 calc . . R
C023 C 0.4084(2) 0.1883(2) 0.91277(14) 0.0441(11) Uani 1 d . . .
H023 H 0.4119 0.1554 0.9331 0.053 Uiso 1 calc . . R
C024 C 0.4081(2) 0.2894(2) 0.95723(12) 0.0423(10) Uani 1 d . . .
H024 H 0.4137 0.2587 0.9784 0.051 Uiso 1 calc . . R
C025 C 0.4270(2) 0.6880(2) 0.55778(11) 0.0392(10) Uani 1 d . . .
H025 H 0.4357 0.7146 0.5354 0.047 Uiso 1 calc . . R
C026 C 0.5559(2) 0.3785(2) 0.75197(12) 0.0404(10) Uani 1 d . . .
H026 H 0.5813 0.3534 0.7331 0.049 Uiso 1 calc . . R
C027 C 0.4030(2) 0.2117(2) 0.84666(13) 0.0415(10) Uani 1 d . . .
H027 H 0.4050 0.1945 0.8213 0.050 Uiso 1 calc . . R
C028 C 0.4094(2) 0.1642(2) 0.87666(14) 0.0473(12) Uani 1 d . . .
H028 H 0.4144 0.1149 0.8718 0.057 Uiso 1 calc . . R
C029 C 0.4574(2) 0.6569(2) 0.76981(11) 0.0371(9) Uani 1 d . . .
H029 H 0.4235 0.6824 0.7842 0.044 Uiso 1 calc . . R
N02A N 0.2614(3) 0.2016(3) 0.98191(18) 0.0957(18) Uani 1 d . . .
C02B C 0.2456(3) 0.2570(3) 0.99058(17) 0.0649(15) Uani 1 d . . .
C02C C 0.2266(3) 0.3264(3) 1.00296(18) 0.0879(19) Uani 1 d . . .
H02C H 0.2567 0.3615 0.9905 0.132 Uiso 1 calc . . GR
H02D H 0.2326 0.3298 1.0305 0.132 Uiso 1 calc . . GR
H02E H 0.1774 0.3356 0.9964 0.132 Uiso 1 calc . . GR


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br01 Fe07 2.4705(6) . ?
Br02 Fe08 2.4657(6) . ?
Br03 Fe09 2.4757(6) . ?
Br04 Fe09 2.4480(6) . ?
Br05 Fe09 2.4547(6) . ?
Br06 Fe09 2.4395(7) . ?
Fe07 N00C 2.230(3) . ?
Fe07 N00E 2.232(3) . ?
Fe07 N00F 2.222(3) . ?
Fe07 N00G 2.195(3) . ?
Fe07 N00H 2.235(3) . ?
Fe08 N00A 2.216(3) . ?
Fe08 N00B 2.278(3) . ?
Fe08 N00D 2.234(3) . ?
Fe08 N00I 2.278(3) . ?
Fe08 N00J 2.207(3) . ?
N00A C00K 1.346(4) . ?
N00A C00Q 1.334(4) . ?
N00B C00L 1.379(5) . ?
N00B C01E 1.331(4) . ?
N00C C019 1.477(4) . ?
N00C C01C 1.476(4) . ?
N00C C01P 1.497(4) . ?
N00D C013 1.312(4) . ?
N00D C018 1.389(4) . ?
N00E C00P 1.373(4) . ?
N00E C017 1.332(4) . ?
N00F C011 1.318(4) . ?
N00F C01M 1.377(4) . ?
N00G C00M 1.335(4) . ?
N00G C00W 1.340(4) . ?
N00H C00Z 1.350(4) . ?
N00H C01I 1.338(4) . ?
N00I C00X 1.332(4) . ?
N00I C01B 1.353(4) . ?
N00J C00R 1.490(4) . ?
N00J C01O 1.489(4) . ?
N00J C021 1.475(5) . ?
C00K C00R 1.508(5) . ?
C00K C00V 1.382(5) . ?
C00L C012 1.424(5) . ?
C00L C020 1.409(5) . ?
C00M H00M 0.9500 . ?
C00M C016 1.380(5) . ?
C00N C00P 1.418(5) . ?
C00N C01N 1.408(5) . ?
C00N C01T 1.415(5) . ?
C00O H00O 0.9500 . ?
C00O C00S 1.383(5) . ?
C00O C00V 1.375(5) . ?
C00P C00T 1.412(5) . ?
C00Q H00Q 0.9500 . ?
C00Q C00S 1.387(5) . ?
C00R H00R 1.0000 . ?
C00R C01B 1.510(5) . ?
C00S H00S 0.9500 . ?
C00T H00T 0.9500 . ?
C00T C01D 1.367(5) . ?
C00U H00U 0.9500 . ?
C00U C00X 1.380(5) . ?
C00U C01V 1.382(5) . ?
C00V H00V 0.9500 . ?
C00W C01L 1.373(5) . ?
C00W C01P 1.515(5) . ?
C00X H00X 0.9500 . ?
C00Y H00Y 0.9500 . ?
C00Y C01A 1.376(6) . ?
C00Y C01I 1.389(5) . ?
C00Z H00Z 0.9500 . ?
C00Z C01Q 1.371(5) . ?
C010 H010 0.9500 . ?
C010 C013 1.400(5) . ?
C010 C025 1.356(5) . ?
C011 C015 1.400(5) . ?
C011 C019 1.514(5) . ?
C012 C01G 1.407(5) . ?
C012 C01Z 1.406(5) . ?
C013 C01O 1.503(5) . ?
C014 H014 0.9500 . ?
C014 C01E 1.413(5) . ?
C014 C01G 1.356(6) . ?
C015 H015 0.9500 . ?
C015 C024 1.353(5) . ?
C016 H016 0.9500 . ?
C016 C01X 1.365(6) . ?
C017 C01C 1.511(5) . ?
C017 C022 1.403(5) . ?
C018 C01F 1.400(5) . ?
C018 C01U 1.413(5) . ?
C019 H01A 0.9900 . ?
C019 H01B 0.9900 . ?
C01A H01C 0.9500 . ?
C01A C01Q 1.372(6) . ?
C01B C01K 1.378(5) . ?
C01C H01D 0.9900 . ?
C01C H01E 0.9900 . ?
C01D H01F 0.9500 . ?
C01D C026 1.414(5) . ?
C01E C021 1.489(5) . ?
C01F H01G 0.9500 . ?
C01F C01R 1.367(5) . ?
C01G H01H 0.9500 . ?
C01H C01M 1.420(5) . ?
C01H C023 1.412(5) . ?
C01H C024 1.394(5) . ?
C01I C01P 1.520(5) . ?
C01J H01J 0.9500 . ?
C01J C01Z 1.358(6) . ?
C01J C029 1.404(5) . ?
C01K H01K 0.9500 . ?
C01K C01V 1.385(5) . ?
C01L H01L 0.9500 . ?
C01L C01X 1.386(6) . ?
C01M C01S 1.397(5) . ?
C01N H01N 0.9500 . ?
C01N C026 1.355(6) . ?
C01O H01I 0.9900 . ?
C01O H01M 0.9900 . ?
C01P H01P 1.0000 . ?
C01Q H01Q 0.9500 . ?
C01R H01R 0.9500 . ?
C01R C01W 1.393(6) . ?
C01S H01S 0.9500 . ?
C01S C027 1.368(5) . ?
C01T H01T 0.9500 . ?
C01T C022 1.347(6) . ?
C01U C01Y 1.417(5) . ?
C01U C025 1.405(5) . ?
C01V H01V 0.9500 . ?
C01W H01W 0.9500 . ?
C01W C01Y 1.352(6) . ?
C01X H01X 0.9500 . ?
C01Y H01Y 0.9500 . ?
C01Z H01Z 0.9500 . ?
C020 H020 0.9500 . ?
C020 C029 1.364(5) . ?
C021 H02A 0.9900 . ?
C021 H02B 0.9900 . ?
C022 H022 0.9500 . ?
C023 H023 0.9500 . ?
C023 C028 1.351(6) . ?
C024 H024 0.9500 . ?
C025 H025 0.9500 . ?
C026 H026 0.9500 . ?
C027 H027 0.9500 . ?
C027 C028 1.390(6) . ?
C028 H028 0.9500 . ?
C029 H029 0.9500 . ?
N02A C02B 1.129(7) . ?
C02B C02C 1.426(8) . ?
C02C H02C 0.9800 . ?
C02C H02D 0.9800 . ?
C02C H02E 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N00C Fe07 Br01 162.57(7) . . ?
N00C Fe07 N00E 78.78(10) . . ?
N00C Fe07 N00H 73.96(10) . . ?
N00E Fe07 Br01 115.71(8) . . ?
N00E Fe07 N00H 152.74(11) . . ?
N00F Fe07 Br01 112.64(7) . . ?
N00F Fe07 N00C 76.62(10) . . ?
N00F Fe07 N00E 85.54(10) . . ?
N00F Fe07 N00H 87.80(10) . . ?
N00G Fe07 Br01 94.57(8) . . ?
N00G Fe07 N00C 75.03(10) . . ?
N00G Fe07 N00E 89.85(10) . . ?
N00G Fe07 N00F 151.64(11) . . ?
N00G Fe07 N00H 83.60(11) . . ?
N00H Fe07 Br01 91.23(7) . . ?
N00A Fe08 Br02 94.34(7) . . ?
N00A Fe08 N00B 94.04(10) . . ?
N00A Fe08 N00D 152.74(10) . . ?
N00A Fe08 N00I 82.01(10) . . ?
N00B Fe08 Br02 112.75(7) . . ?
N00D Fe08 Br02 110.87(7) . . ?
N00D Fe08 N00B 85.85(10) . . ?
N00D Fe08 N00I 84.84(10) . . ?
N00I Fe08 Br02 96.63(7) . . ?
N00I Fe08 N00B 150.59(10) . . ?
N00J Fe08 Br02 166.30(8) . . ?
N00J Fe08 N00A 75.09(10) . . ?
N00J Fe08 N00B 77.23(11) . . ?
N00J Fe08 N00D 78.33(10) . . ?
N00J Fe08 N00I 73.58(10) . . ?
Br04 Fe09 Br03 109.56(2) . . ?
Br04 Fe09 Br05 108.78(2) . . ?
Br05 Fe09 Br03 106.20(2) . . ?
Br06 Fe09 Br03 108.94(2) . . ?
Br06 Fe09 Br04 113.85(2) . . ?
Br06 Fe09 Br05 109.23(2) . . ?
C00K N00A Fe08 112.7(2) . . ?
C00Q N00A Fe08 129.0(2) . . ?
C00Q N00A C00K 118.3(3) . . ?
C00L N00B Fe08 129.0(2) . . ?
C01E N00B Fe08 111.8(2) . . ?
C01E N00B C00L 118.1(3) . . ?
C019 N00C Fe07 111.3(2) . . ?
C019 N00C C01P 111.7(3) . . ?
C01C N00C Fe07 108.2(2) . . ?
C01C N00C C019 112.1(3) . . ?
C01C N00C C01P 113.3(3) . . ?
C01P N00C Fe07 99.56(19) . . ?
C013 N00D Fe08 112.1(2) . . ?
C013 N00D C018 118.1(3) . . ?
C018 N00D Fe08 128.5(2) . . ?
C00P N00E Fe07 128.6(2) . . ?
C017 N00E Fe07 112.4(2) . . ?
C017 N00E C00P 117.9(3) . . ?
C011 N00F Fe07 114.0(2) . . ?
C011 N00F C01M 118.0(3) . . ?
C01M N00F Fe07 126.4(2) . . ?
C00M N00G Fe07 128.2(2) . . ?
C00M N00G C00W 118.8(3) . . ?
C00W N00G Fe07 112.9(2) . . ?
C00Z N00H Fe07 129.9(2) . . ?
C01I N00H Fe07 112.5(2) . . ?
C01I N00H C00Z 117.6(3) . . ?
C00X N00I Fe08 130.9(2) . . ?
C00X N00I C01B 117.7(3) . . ?
C01B N00I Fe08 111.4(2) . . ?
C00R N00J Fe08 101.00(19) . . ?
C01O N00J Fe08 110.4(2) . . ?
C01O N00J C00R 111.7(3) . . ?
C021 N00J Fe08 109.2(2) . . ?
C021 N00J C00R 113.0(3) . . ?
C021 N00J C01O 111.1(3) . . ?
N00A C00K C00R 113.9(3) . . ?
N00A C00K C00V 122.5(3) . . ?
C00V C00K C00R 123.5(3) . . ?
N00B C00L C012 121.7(3) . . ?
N00B C00L C020 120.0(3) . . ?
C020 C00L C012 118.3(3) . . ?
N00G C00M H00M 119.1 . . ?
N00G C00M C016 121.8(4) . . ?
C016 C00M H00M 119.1 . . ?
C01N C00N C00P 119.1(4) . . ?
C01N C00N C01T 123.0(3) . . ?
C01T C00N C00P 117.8(3) . . ?
C00S C00O H00O 120.3 . . ?
C00V C00O H00O 120.3 . . ?
C00V C00O C00S 119.5(3) . . ?
N00E C00P C00N 121.8(3) . . ?
N00E C00P C00T 119.8(3) . . ?
C00T C00P C00N 118.4(3) . . ?
N00A C00Q H00Q 118.8 . . ?
N00A C00Q C00S 122.4(3) . . ?
C00S C00Q H00Q 118.8 . . ?
N00J C00R C00K 108.6(3) . . ?
N00J C00R H00R 110.9 . . ?
N00J C00R C01B 107.6(3) . . ?
C00K C00R H00R 110.9 . . ?
C00K C00R C01B 107.9(3) . . ?
C01B C00R H00R 110.9 . . ?
C00O C00S C00Q 118.6(3) . . ?
C00O C00S H00S 120.7 . . ?
C00Q C00S H00S 120.7 . . ?
C00P C00T H00T 119.5 . . ?
C01D C00T C00P 121.0(4) . . ?
C01D C00T H00T 119.5 . . ?
C00X C00U H00U 120.4 . . ?
C00X C00U C01V 119.1(4) . . ?
C01V C00U H00U 120.4 . . ?
C00K C00V H00V 120.7 . . ?
C00O C00V C00K 118.7(3) . . ?
C00O C00V H00V 120.7 . . ?
N00G C00W C01L 122.5(4) . . ?
N00G C00W C01P 114.1(3) . . ?
C01L C00W C01P 123.4(3) . . ?
N00I C00X C00U 122.8(3) . . ?
N00I C00X H00X 118.6 . . ?
C00U C00X H00X 118.6 . . ?
C01A C00Y H00Y 120.8 . . ?
C01A C00Y C01I 118.4(4) . . ?
C01I C00Y H00Y 120.8 . . ?
N00H C00Z H00Z 118.6 . . ?
N00H C00Z C01Q 122.8(4) . . ?
C01Q C00Z H00Z 118.6 . . ?
C013 C010 H010 120.2 . . ?
C025 C010 H010 120.2 . . ?
C025 C010 C013 119.5(3) . . ?
N00F C011 C015 123.5(3) . . ?
N00F C011 C019 119.5(3) . . ?
C015 C011 C019 117.1(3) . . ?
C01G C012 C00L 117.5(4) . . ?
C01Z C012 C00L 119.4(3) . . ?
C01Z C012 C01G 123.1(3) . . ?
N00D C013 C010 123.6(3) . . ?
N00D C013 C01O 120.6(3) . . ?
C010 C013 C01O 115.8(3) . . ?
C01E C014 H014 120.5 . . ?
C01G C014 H014 120.5 . . ?
C01G C014 C01E 119.1(4) . . ?
C011 C015 H015 120.3 . . ?
C024 C015 C011 119.3(4) . . ?
C024 C015 H015 120.3 . . ?
C00M C016 H016 120.4 . . ?
C01X C016 C00M 119.2(4) . . ?
C01X C016 H016 120.4 . . ?
N00E C017 C01C 118.8(3) . . ?
N00E C017 C022 123.0(3) . . ?
C022 C017 C01C 118.1(3) . . ?
N00D C018 C01F 119.9(3) . . ?
N00D C018 C01U 120.9(3) . . ?
C01F C018 C01U 119.2(3) . . ?
N00C C019 C011 113.6(3) . . ?
N00C C019 H01A 108.9 . . ?
N00C C019 H01B 108.9 . . ?
C011 C019 H01A 108.9 . . ?
C011 C019 H01B 108.9 . . ?
H01A C019 H01B 107.7 . . ?
C00Y C01A H01C 120.2 . . ?
C01Q C01A C00Y 119.5(4) . . ?
C01Q C01A H01C 120.2 . . ?
N00I C01B C00R 113.7(3) . . ?
N00I C01B C01K 122.9(3) . . ?
C01K C01B C00R 123.3(3) . . ?
N00C C01C C017 113.4(3) . . ?
N00C C01C H01D 108.9 . . ?
N00C C01C H01E 108.9 . . ?
C017 C01C H01D 108.9 . . ?
C017 C01C H01E 108.9 . . ?
H01D C01C H01E 107.7 . . ?
C00T C01D H01F 119.9 . . ?
C00T C01D C026 120.1(4) . . ?
C026 C01D H01F 119.9 . . ?
N00B C01E C014 123.1(4) . . ?
N00B C01E C021 117.9(3) . . ?
C014 C01E C021 118.8(3) . . ?
C018 C01F H01G 119.9 . . ?
C01R C01F C018 120.2(3) . . ?
C01R C01F H01G 119.9 . . ?
C012 C01G H01H 119.8 . . ?
C014 C01G C012 120.4(3) . . ?
C014 C01G H01H 119.8 . . ?
C023 C01H C01M 118.5(4) . . ?
C024 C01H C01M 118.3(3) . . ?
C024 C01H C023 123.1(4) . . ?
N00H C01I C00Y 122.7(3) . . ?
N00H C01I C01P 113.8(3) . . ?
C00Y C01I C01P 123.5(3) . . ?
C01Z C01J H01J 120.3 . . ?
C01Z C01J C029 119.5(4) . . ?
C029 C01J H01J 120.3 . . ?
C01B C01K H01K 120.7 . . ?
C01B C01K C01V 118.6(3) . . ?
C01V C01K H01K 120.7 . . ?
C00W C01L H01L 120.9 . . ?
C00W C01L C01X 118.2(4) . . ?
C01X C01L H01L 120.9 . . ?
N00F C01M C01H 120.9(3) . . ?
N00F C01M C01S 120.1(3) . . ?
C01S C01M C01H 119.0(3) . . ?
C00N C01N H01N 119.3 . . ?
C026 C01N C00N 121.4(4) . . ?
C026 C01N H01N 119.3 . . ?
N00J C01O C013 114.7(3) . . ?
N00J C01O H01I 108.6 . . ?
N00J C01O H01M 108.6 . . ?
C013 C01O H01I 108.6 . . ?
C013 C01O H01M 108.6 . . ?
H01I C01O H01M 107.6 . . ?
N00C C01P C00W 107.2(3) . . ?
N00C C01P C01I 107.6(3) . . ?
N00C C01P H01P 111.0 . . ?
C00W C01P C01I 108.8(3) . . ?
C00W C01P H01P 111.0 . . ?
C01I C01P H01P 111.0 . . ?
C00Z C01Q C01A 118.9(4) . . ?
C00Z C01Q H01Q 120.5 . . ?
C01A C01Q H01Q 120.5 . . ?
C01F C01R H01R 119.6 . . ?
C01F C01R C01W 120.8(4) . . ?
C01W C01R H01R 119.6 . . ?
C01M C01S H01S 119.9 . . ?
C027 C01S C01M 120.2(4) . . ?
C027 C01S H01S 119.9 . . ?
C00N C01T H01T 120.3 . . ?
C022 C01T C00N 119.4(3) . . ?
C022 C01T H01T 120.3 . . ?
C018 C01U C01Y 118.9(3) . . ?
C025 C01U C018 118.4(3) . . ?
C025 C01U C01Y 122.6(3) . . ?
C00U C01V C01K 118.8(4) . . ?
C00U C01V H01V 120.6 . . ?
C01K C01V H01V 120.6 . . ?
C01R C01W H01W 119.7 . . ?
C01Y C01W C01R 120.6(4) . . ?
C01Y C01W H01W 119.7 . . ?
C016 C01X C01L 119.5(4) . . ?
C016 C01X H01X 120.2 . . ?
C01L C01X H01X 120.2 . . ?
C01U C01Y H01Y 119.9 . . ?
C01W C01Y C01U 120.3(4) . . ?
C01W C01Y H01Y 119.9 . . ?
C012 C01Z H01Z 119.4 . . ?
C01J C01Z C012 121.1(4) . . ?
C01J C01Z H01Z 119.4 . . ?
C00L C020 H020 119.8 . . ?
C029 C020 C00L 120.5(3) . . ?
C029 C020 H020 119.8 . . ?
N00J C021 C01E 112.4(3) . . ?
N00J C021 H02A 109.1 . . ?
N00J C021 H02B 109.1 . . ?
C01E C021 H02A 109.1 . . ?
C01E C021 H02B 109.1 . . ?
H02A C021 H02B 107.9 . . ?
C017 C022 H022 120.0 . . ?
C01T C022 C017 120.1(4) . . ?
C01T C022 H022 120.0 . . ?
C01H C023 H023 119.5 . . ?
C028 C023 C01H 121.1(4) . . ?
C028 C023 H023 119.5 . . ?
C015 C024 C01H 119.6(4) . . ?
C015 C024 H024 120.2 . . ?
C01H C024 H024 120.2 . . ?
C010 C025 C01U 119.3(3) . . ?
C010 C025 H025 120.3 . . ?
C01U C025 H025 120.3 . . ?
C01D C026 H026 120.1 . . ?
C01N C026 C01D 119.9(4) . . ?
C01N C026 H026 120.1 . . ?
C01S C027 H027 119.4 . . ?
C01S C027 C028 121.1(4) . . ?
C028 C027 H027 119.4 . . ?
C023 C028 C027 120.0(4) . . ?
C023 C028 H028 120.0 . . ?
C027 C028 H028 120.0 . . ?
C01J C029 H029 119.4 . . ?
C020 C029 C01J 121.3(4) . . ?
C020 C029 H029 119.4 . . ?
N02A C02B C02C 177.8(7) . . ?
C02B C02C H02C 109.5 . . ?
C02B C02C H02D 109.5 . . ?
C02B C02C H02E 109.5 . . ?
H02C C02C H02D 109.5 . . ?
H02C C02C H02E 109.5 . . ?
H02D C02C H02E 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
Br01 Fe07 N00C C019 106.1(3) . . . . ?
Br01 Fe07 N00C C01C -130.4(2) . . . . ?
Br01 Fe07 N00C C01P -11.8(4) . . . . ?
Br01 Fe07 N00E C00P -24.3(3) . . . . ?
Br01 Fe07 N00E C017 168.13(19) . . . . ?
Br01 Fe07 N00F C011 -144.9(2) . . . . ?
Br01 Fe07 N00F C01M 20.2(3) . . . . ?
Br01 Fe07 N00G C00M -41.1(3) . . . . ?
Br01 Fe07 N00G C00W 142.0(2) . . . . ?
Br01 Fe07 N00H C00Z 34.1(3) . . . . ?
Br01 Fe07 N00H C01I -144.1(2) . . . . ?
Br02 Fe08 N00A C00K 147.7(2) . . . . ?
Br02 Fe08 N00A C00Q -30.7(3) . . . . ?
Br02 Fe08 N00B C00L -23.8(3) . . . . ?
Br02 Fe08 N00B C01E 168.4(2) . . . . ?
Br02 Fe08 N00D C013 -151.5(2) . . . . ?
Br02 Fe08 N00D C018 14.6(3) . . . . ?
Br02 Fe08 N00I C00X 36.2(3) . . . . ?
Br02 Fe08 N00I C01B -145.0(2) . . . . ?
Br02 Fe08 N00J C00R 1.2(5) . . . . ?
Br02 Fe08 N00J C01O 119.5(3) . . . . ?
Br02 Fe08 N00J C021 -118.1(3) . . . . ?
Fe07 N00C C019 C011 15.6(4) . . . . ?
Fe07 N00C C01C C017 -30.1(3) . . . . ?
Fe07 N00C C01P C00W -57.8(3) . . . . ?
Fe07 N00C C01P C01I 59.1(3) . . . . ?
Fe07 N00E C00P C00N -164.7(2) . . . . ?
Fe07 N00E C00P C00T 16.0(4) . . . . ?
Fe07 N00E C017 C01C -15.3(4) . . . . ?
Fe07 N00E C017 C022 168.4(3) . . . . ?
Fe07 N00F C011 C015 162.7(3) . . . . ?
Fe07 N00F C011 C019 -17.4(4) . . . . ?
Fe07 N00F C01M C01H -157.7(2) . . . . ?
Fe07 N00F C01M C01S 23.9(4) . . . . ?
Fe07 N00G C00M C016 -176.9(3) . . . . ?
Fe07 N00G C00W C01L 177.7(3) . . . . ?
Fe07 N00G C00W C01P -2.8(4) . . . . ?
Fe07 N00H C00Z C01Q -177.7(3) . . . . ?
Fe07 N00H C01I C00Y 178.5(3) . . . . ?
Fe07 N00H C01I C01P -0.4(4) . . . . ?
Fe08 N00A C00K C00R -1.8(3) . . . . ?
Fe08 N00A C00K C00V -179.5(3) . . . . ?
Fe08 N00A C00Q C00S 178.7(2) . . . . ?
Fe08 N00B C00L C012 -165.6(2) . . . . ?
Fe08 N00B C00L C020 17.2(5) . . . . ?
Fe08 N00B C01E C014 167.1(3) . . . . ?
Fe08 N00B C01E C021 -18.0(4) . . . . ?
Fe08 N00D C013 C010 163.4(3) . . . . ?
Fe08 N00D C013 C01O -18.7(4) . . . . ?
Fe08 N00D C018 C01F 20.1(5) . . . . ?
Fe08 N00D C018 C01U -162.4(3) . . . . ?
Fe08 N00I C00X C00U 179.0(3) . . . . ?
Fe08 N00I C01B C00R 1.4(3) . . . . ?
Fe08 N00I C01B C01K -179.2(3) . . . . ?
Fe08 N00J C00R C00K -56.3(3) . . . . ?
Fe08 N00J C00R C01B 60.2(3) . . . . ?
Fe08 N00J C01O C013 9.6(4) . . . . ?
Fe08 N00J C021 C01E -35.5(3) . . . . ?
N00A Fe08 N00B C00L -120.2(3) . . . . ?
N00A Fe08 N00B C01E 72.0(2) . . . . ?
N00A Fe08 N00D C013 5.0(4) . . . . ?
N00A Fe08 N00D C018 171.0(2) . . . . ?
N00A Fe08 N00I C00X 129.6(3) . . . . ?
N00A Fe08 N00I C01B -51.5(2) . . . . ?
N00A Fe08 N00J C00R 41.57(19) . . . . ?
N00A Fe08 N00J C01O 159.8(3) . . . . ?
N00A Fe08 N00J C021 -77.7(2) . . . . ?
N00A C00K C00R N00J 40.7(4) . . . . ?
N00A C00K C00R C01B -75.6(4) . . . . ?
N00A C00K C00V C00O 1.2(5) . . . . ?
N00A C00Q C00S C00O -0.3(5) . . . . ?
N00B Fe08 N00A C00K -99.1(2) . . . . ?
N00B Fe08 N00A C00Q 82.5(3) . . . . ?
N00B Fe08 N00D C013 95.7(2) . . . . ?
N00B Fe08 N00D C018 -98.2(3) . . . . ?
N00B Fe08 N00I C00X -146.3(3) . . . . ?
N00B Fe08 N00I C01B 32.5(3) . . . . ?
N00B Fe08 N00J C00R 139.3(2) . . . . ?
N00B Fe08 N00J C01O -102.4(2) . . . . ?
N00B Fe08 N00J C021 20.1(2) . . . . ?
N00B C00L C012 C01G 0.2(5) . . . . ?
N00B C00L C012 C01Z -179.1(3) . . . . ?
N00B C00L C020 C029 178.6(3) . . . . ?
N00B C01E C021 N00J 37.1(4) . . . . ?
N00C Fe07 N00E C00P 165.9(3) . . . . ?
N00C Fe07 N00E C017 -1.6(2) . . . . ?
N00C Fe07 N00F C011 19.5(2) . . . . ?
N00C Fe07 N00F C01M -175.3(3) . . . . ?
N00C Fe07 N00G C00M 153.1(3) . . . . ?
N00C Fe07 N00G C00W -23.8(2) . . . . ?
N00C Fe07 N00H C00Z -155.2(3) . . . . ?
N00C Fe07 N00H C01I 26.6(2) . . . . ?
N00D Fe08 N00A C00K -10.3(4) . . . . ?
N00D Fe08 N00A C00Q 171.3(3) . . . . ?
N00D Fe08 N00B C00L 87.1(3) . . . . ?
N00D Fe08 N00B C01E -80.7(2) . . . . ?
N00D Fe08 N00I C00X -74.3(3) . . . . ?
N00D Fe08 N00I C01B 104.5(2) . . . . ?
N00D Fe08 N00J C00R -132.3(2) . . . . ?
N00D Fe08 N00J C01O -14.0(2) . . . . ?
N00D Fe08 N00J C021 108.4(2) . . . . ?
N00D C013 C01O N00J 6.3(5) . . . . ?
N00D C018 C01F C01R 178.2(3) . . . . ?
N00D C018 C01U C01Y -178.9(3) . . . . ?
N00D C018 C01U C025 -0.1(5) . . . . ?
N00E Fe07 N00C C019 -106.2(2) . . . . ?
N00E Fe07 N00C C01C 17.3(2) . . . . ?
N00E Fe07 N00C C01P 135.9(2) . . . . ?
N00E Fe07 N00F C011 99.0(2) . . . . ?
N00E Fe07 N00F C01M -95.8(3) . . . . ?
N00E Fe07 N00G C00M 74.7(3) . . . . ?
N00E Fe07 N00G C00W -102.2(2) . . . . ?
N00E Fe07 N00H C00Z -154.3(3) . . . . ?
N00E Fe07 N00H C01I 27.5(4) . . . . ?
N00E C00P C00T C01D -177.8(3) . . . . ?
N00E C017 C01C N00C 32.1(4) . . . . ?
N00E C017 C022 C01T -1.3(5) . . . . ?
N00F Fe07 N00C C019 -18.2(2) . . . . ?
N00F Fe07 N00C C01C 105.4(2) . . . . ?
N00F Fe07 N00C C01P -136.1(2) . . . . ?
N00F Fe07 N00E C00P 88.7(3) . . . . ?
N00F Fe07 N00E C017 -78.9(2) . . . . ?
N00F Fe07 N00G C00M 155.0(3) . . . . ?
N00F Fe07 N00G C00W -21.9(4) . . . . ?
N00F Fe07 N00H C00Z -78.5(3) . . . . ?
N00F Fe07 N00H C01I 103.3(2) . . . . ?
N00F C011 C015 C024 -1.9(6) . . . . ?
N00F C011 C019 N00C 0.9(5) . . . . ?
N00F C01M C01S C027 179.3(3) . . . . ?
N00G Fe07 N00C C019 160.9(2) . . . . ?
N00G Fe07 N00C C01C -75.6(2) . . . . ?
N00G Fe07 N00C C01P 43.0(2) . . . . ?
N00G Fe07 N00E C00P -119.3(3) . . . . ?
N00G Fe07 N00E C017 73.1(2) . . . . ?
N00G Fe07 N00F C011 17.7(4) . . . . ?
N00G Fe07 N00F C01M -177.2(2) . . . . ?
N00G Fe07 N00H C00Z 128.6(3) . . . . ?
N00G Fe07 N00H C01I -49.6(2) . . . . ?
N00G C00M C016 C01X 0.4(6) . . . . ?
N00G C00W C01L C01X -1.0(5) . . . . ?
N00G C00W C01P N00C 43.1(4) . . . . ?
N00G C00W C01P C01I -72.9(4) . . . . ?
N00H Fe07 N00C C019 73.4(2) . . . . ?
N00H Fe07 N00C C01C -163.1(2) . . . . ?
N00H Fe07 N00C C01P -44.5(2) . . . . ?
N00H Fe07 N00E C00P 165.1(2) . . . . ?
N00H Fe07 N00E C017 -2.5(4) . . . . ?
N00H Fe07 N00F C011 -54.5(2) . . . . ?
N00H Fe07 N00F C01M 110.7(3) . . . . ?
N00H Fe07 N00G C00M -131.8(3) . . . . ?
N00H Fe07 N00G C00W 51.3(2) . . . . ?
N00H C00Z C01Q C01A -0.8(6) . . . . ?
N00H C01I C01P N00C -41.3(4) . . . . ?
N00H C01I C01P C00W 74.5(4) . . . . ?
N00I Fe08 N00A C00K 51.6(2) . . . . ?
N00I Fe08 N00A C00Q -126.8(3) . . . . ?
N00I Fe08 N00B C00L 158.9(2) . . . . ?
N00I Fe08 N00B C01E -8.9(3) . . . . ?
N00I Fe08 N00D C013 -56.3(2) . . . . ?
N00I Fe08 N00D C018 109.7(3) . . . . ?
N00I Fe08 N00J C00R -44.33(19) . . . . ?
N00I Fe08 N00J C01O 73.9(2) . . . . ?
N00I Fe08 N00J C021 -163.6(2) . . . . ?
N00I C01B C01K C01V -0.2(6) . . . . ?
N00J Fe08 N00A C00K -23.4(2) . . . . ?
N00J Fe08 N00A C00Q 158.1(3) . . . . ?
N00J Fe08 N00B C00L 166.1(3) . . . . ?
N00J Fe08 N00B C01E -1.7(2) . . . . ?
N00J Fe08 N00D C013 17.9(2) . . . . ?
N00J Fe08 N00D C018 -176.0(3) . . . . ?
N00J Fe08 N00I C00X -153.6(3) . . . . ?
N00J Fe08 N00I C01B 25.2(2) . . . . ?
N00J C00R C01B N00I -42.2(4) . . . . ?
N00J C00R C01B C01K 138.3(3) . . . . ?
C00K N00A C00Q C00S 0.4(5) . . . . ?
C00K C00R C01B N00I 74.7(4) . . . . ?
C00K C00R C01B C01K -104.7(4) . . . . ?
C00L N00B C01E C014 -2.2(5) . . . . ?
C00L N00B C01E C021 172.7(3) . . . . ?
C00L C012 C01G C014 -1.4(5) . . . . ?
C00L C012 C01Z C01J 1.1(6) . . . . ?
C00L C020 C029 C01J 0.0(6) . . . . ?
C00M N00G C00W C01L 0.4(5) . . . . ?
C00M N00G C00W C01P 180.0(3) . . . . ?
C00M C016 C01X C01L -0.9(6) . . . . ?
C00N C00P C00T C01D 3.0(5) . . . . ?
C00N C01N C026 C01D 1.8(6) . . . . ?
C00N C01T C022 C017 1.6(6) . . . . ?
C00P N00E C017 C01C 175.7(3) . . . . ?
C00P N00E C017 C022 -0.6(5) . . . . ?
C00P C00N C01N C026 0.2(5) . . . . ?
C00P C00N C01T C022 -0.1(5) . . . . ?
C00P C00T C01D C026 -1.0(6) . . . . ?
C00Q N00A C00K C00R 176.8(3) . . . . ?
C00Q N00A C00K C00V -0.8(5) . . . . ?
C00R N00J C01O C013 121.2(3) . . . . ?
C00R N00J C021 C01E -147.0(3) . . . . ?
C00R C00K C00V C00O -176.2(3) . . . . ?
C00R C01B C01K C01V 179.2(3) . . . . ?
C00S C00O C00V C00K -1.1(5) . . . . ?
C00T C01D C026 C01N -1.5(6) . . . . ?
C00V C00K C00R N00J -141.7(3) . . . . ?
C00V C00K C00R C01B 102.0(4) . . . . ?
C00V C00O C00S C00Q 0.7(5) . . . . ?
C00W N00G C00M C016 -0.1(5) . . . . ?
C00W C01L C01X C016 1.2(6) . . . . ?
C00X N00I C01B C00R -179.6(3) . . . . ?
C00X N00I C01B C01K -0.2(5) . . . . ?
C00X C00U C01V C01K -0.5(6) . . . . ?
C00Y C01A C01Q C00Z 0.6(6) . . . . ?
C00Y C01I C01P N00C 139.7(3) . . . . ?
C00Y C01I C01P C00W -104.5(4) . . . . ?
C00Z N00H C01I C00Y 0.1(5) . . . . ?
C00Z N00H C01I C01P -178.9(3) . . . . ?
C010 C013 C01O N00J -175.7(3) . . . . ?
C011 N00F C01M C01H 6.9(5) . . . . ?
C011 N00F C01M C01S -171.4(3) . . . . ?
C011 C015 C024 C01H 4.3(6) . . . . ?
C012 C00L C020 C029 1.3(5) . . . . ?
C013 N00D C018 C01F -174.6(3) . . . . ?
C013 N00D C018 C01U 3.0(5) . . . . ?
C013 C010 C025 C01U 0.6(6) . . . . ?
C014 C01E C021 N00J -147.7(3) . . . . ?
C015 C011 C019 N00C -179.2(3) . . . . ?
C017 N00E C00P C00N 2.2(5) . . . . ?
C017 N00E C00P C00T -177.0(3) . . . . ?
C018 N00D C013 C010 -4.2(5) . . . . ?
C018 N00D C013 C01O 173.6(3) . . . . ?
C018 C01F C01R C01W 0.6(6) . . . . ?
C018 C01U C01Y C01W 1.0(6) . . . . ?
C018 C01U C025 C010 -1.6(6) . . . . ?
C019 N00C C01C C017 93.0(3) . . . . ?
C019 N00C C01P C00W -175.4(3) . . . . ?
C019 N00C C01P C01I -58.5(3) . . . . ?
C019 C011 C015 C024 178.2(4) . . . . ?
C01A C00Y C01I N00H -0.2(6) . . . . ?
C01A C00Y C01I C01P 178.7(3) . . . . ?
C01B N00I C00X C00U 0.2(5) . . . . ?
C01B C01K C01V C00U 0.5(6) . . . . ?
C01C N00C C019 C011 -105.7(3) . . . . ?
C01C N00C C01P C00W 56.9(4) . . . . ?
C01C N00C C01P C01I 173.8(3) . . . . ?
C01C C017 C022 C01T -177.7(3) . . . . ?
C01E N00B C00L C012 1.5(5) . . . . ?
C01E N00B C00L C020 -175.7(3) . . . . ?
C01E C014 C01G C012 0.9(6) . . . . ?
C01F C018 C01U C01Y -1.4(5) . . . . ?
C01F C018 C01U C025 177.4(4) . . . . ?
C01F C01R C01W C01Y -1.0(7) . . . . ?
C01G C012 C01Z C01J -178.2(4) . . . . ?
C01G C014 C01E N00B 1.0(5) . . . . ?
C01G C014 C01E C021 -173.8(3) . . . . ?
C01H C01M C01S C027 0.9(5) . . . . ?
C01H C023 C028 C027 -1.2(7) . . . . ?
C01I N00H C00Z C01Q 0.4(5) . . . . ?
C01I C00Y C01A C01Q -0.2(6) . . . . ?
C01L C00W C01P N00C -137.3(3) . . . . ?
C01L C00W C01P C01I 106.6(4) . . . . ?
C01M N00F C011 C015 -3.8(5) . . . . ?
C01M N00F C011 C019 176.1(3) . . . . ?
C01M C01H C023 C028 3.9(6) . . . . ?
C01M C01H C024 C015 -1.2(6) . . . . ?
C01M C01S C027 C028 1.9(6) . . . . ?
C01N C00N C00P N00E 178.2(3) . . . . ?
C01N C00N C00P C00T -2.6(5) . . . . ?
C01N C00N C01T C022 179.8(4) . . . . ?
C01O N00J C00R C00K -173.7(3) . . . . ?
C01O N00J C00R C01B -57.2(3) . . . . ?
C01O N00J C021 C01E 86.6(3) . . . . ?
C01P N00C C019 C011 125.9(3) . . . . ?
C01P N00C C01C C017 -139.5(3) . . . . ?
C01P C00W C01L C01X 179.5(3) . . . . ?
C01R C01W C01Y C01U 0.2(7) . . . . ?
C01S C027 C028 C023 -1.8(6) . . . . ?
C01T C00N C00P N00E -1.9(5) . . . . ?
C01T C00N C00P C00T 177.4(3) . . . . ?
C01T C00N C01N C026 -179.7(4) . . . . ?
C01U C018 C01F C01R 0.6(5) . . . . ?
C01V C00U C00X N00I 0.1(6) . . . . ?
C01Y C01U C025 C010 177.1(4) . . . . ?
C01Z C012 C01G C014 177.9(4) . . . . ?
C01Z C01J C029 C020 -0.8(6) . . . . ?
C020 C00L C012 C01G 177.5(3) . . . . ?
C020 C00L C012 C01Z -1.8(5) . . . . ?
C021 N00J C00R C00K 60.2(3) . . . . ?
C021 N00J C00R C01B 176.7(3) . . . . ?
C021 N00J C01O C013 -111.7(3) . . . . ?
C022 C017 C01C N00C -151.4(3) . . . . ?
C023 C01H C01M N00F 177.9(3) . . . . ?
C023 C01H C01M C01S -3.7(5) . . . . ?
C023 C01H C024 C015 176.2(4) . . . . ?
C024 C01H C01M N00F -4.6(5) . . . . ?
C024 C01H C01M C01S 173.8(3) . . . . ?
C024 C01H C023 C028 -173.5(4) . . . . ?
C025 C010 C013 N00D 2.5(6) . . . . ?
C025 C010 C013 C01O -175.5(4) . . . . ?
C025 C01U C01Y C01W -177.8(4) . . . . ?
C029 C01J C01Z C012 0.2(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.457
_oxdiff_exptl_absorpt_empirical_full_min 0.595
